Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043287/Gau-26327.inp" -scrdir="/home/scan-user-1/run/10043287/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26328. 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 28-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1145358.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase(11,13)) b3lyp/6-31g(d,p) geom=conne ctivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=4,38=1,42=200,44=3,57=2,71=1,101=11,102=13/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=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=4,14=-1,18=10,26=4,42=200,44=3,71=1,101=11,102=13/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=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=4,14=-1,18=10,26=4,42=200,44=3,71=1,101=11,102=13/23(-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 1.19128 1.36403 0.07878 C 1.19157 -1.36405 0.07854 H 1.08723 -2.44359 -0.0127 H 1.08672 2.44357 -0.01221 C 0.78719 -0.77903 1.4161 H -0.18608 -1.18384 1.71201 H 1.50058 -1.14213 2.16758 C 0.78725 0.77866 1.4163 H -0.18588 1.18345 1.7127 H 1.50098 1.14151 2.16758 C -0.75579 0.69493 -0.97231 C -2.40207 -0.00007 0.41752 C -0.75579 -0.69475 -0.97249 H -0.50084 1.34266 -1.79389 H -2.19841 -0.00021 1.49751 H -3.48578 -0.00005 0.2399 H -0.50076 -1.34232 -1.79417 O -1.81317 1.14795 -0.18692 O -1.81318 -1.14795 -0.18723 C 2.11029 0.70361 -0.72298 H 2.65327 1.24448 -1.49455 C 2.11044 -0.70327 -0.7231 H 2.65355 -1.2439 -1.49474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= 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 1.191280 1.364029 0.078784 2 6 0 1.191570 -1.364047 0.078544 3 1 0 1.087231 -2.443587 -0.012702 4 1 0 1.086717 2.443568 -0.012206 5 6 0 0.787185 -0.779031 1.416101 6 1 0 -0.186075 -1.183838 1.712009 7 1 0 1.500584 -1.142134 2.167575 8 6 0 0.787245 0.778664 1.416298 9 1 0 -0.185878 1.183448 1.712702 10 1 0 1.500982 1.141509 2.167579 11 6 0 -0.755794 0.694932 -0.972311 12 6 0 -2.402069 -0.000070 0.417522 13 6 0 -0.755787 -0.694753 -0.972486 14 1 0 -0.500844 1.342655 -1.793889 15 1 0 -2.198408 -0.000212 1.497505 16 1 0 -3.485781 -0.000045 0.239898 17 1 0 -0.500763 -1.342315 -1.794169 18 8 0 -1.813165 1.147953 -0.186920 19 8 0 -1.813175 -1.147952 -0.187231 20 6 0 2.110289 0.703610 -0.722984 21 1 0 2.653265 1.244484 -1.494546 22 6 0 2.110439 -0.703273 -0.723104 23 1 0 2.653553 -1.243902 -1.494739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728076 0.000000 3 H 3.810136 1.088402 0.000000 4 H 1.088401 3.810139 4.887155 0.000000 5 C 2.558206 1.514870 2.214103 3.537644 0.000000 6 H 3.325080 2.144432 2.486545 4.213193 1.094836 7 H 3.277128 2.123390 2.572596 4.216633 1.097950 8 C 1.514873 2.558178 3.537645 2.214094 1.557695 9 H 2.144496 3.325292 4.213456 2.486505 2.210463 10 H 2.123322 3.276830 4.216364 2.572632 2.182361 11 C 2.311620 3.022568 3.764026 2.715580 3.202790 12 C 3.858454 3.858702 4.281481 4.281082 3.431513 13 C 3.022387 2.311886 2.715938 3.763777 2.844857 14 H 2.524014 3.700879 4.475515 2.628070 4.057660 15 H 3.919682 3.919878 4.364199 4.363867 3.086576 16 H 4.874583 4.874849 5.191064 5.190620 4.499835 17 H 3.700711 2.524186 2.628336 4.475309 3.504559 18 O 3.023901 3.925436 4.619720 3.180953 3.611754 19 O 3.925247 3.024207 3.181428 4.619418 3.077117 20 C 1.386926 2.400354 3.384671 2.140177 2.919677 21 H 2.151060 3.378698 4.272024 2.467632 4.006087 22 C 2.400336 1.386933 2.140168 3.384670 2.516533 23 H 3.378686 2.151058 2.467599 4.272039 3.488900 6 7 8 9 10 6 H 0.000000 7 H 1.747598 0.000000 8 C 2.210478 2.182369 0.000000 9 H 2.367286 2.908504 1.094840 0.000000 10 H 2.908770 2.283643 1.097953 1.747618 0.000000 11 C 3.325647 4.280764 2.844896 2.787965 3.892477 12 C 2.826240 4.426929 3.431575 2.826607 4.427156 13 C 2.787524 3.892473 3.202842 3.326059 4.280756 14 H 4.332847 5.086559 3.504648 3.524306 4.443084 15 H 2.344454 3.928807 3.086643 2.344704 3.929124 16 H 3.802175 5.466639 4.499895 3.802521 5.466892 17 H 3.523837 4.443071 4.057661 4.333218 5.086434 18 O 3.419152 4.665734 3.077144 2.501577 4.065375 19 O 2.501171 4.065236 3.611833 3.419542 4.665876 20 C 3.842517 3.483367 2.516467 3.381596 2.986363 21 H 4.923474 4.520592 3.488844 4.283795 3.840510 22 C 3.381523 2.986729 2.919593 3.842647 3.482916 23 H 4.283728 3.840864 4.005997 4.923624 4.520086 11 12 13 14 15 11 C 0.000000 12 C 2.263821 0.000000 13 C 1.389685 2.263835 0.000000 14 H 1.076817 3.210593 2.211500 0.000000 15 H 2.943527 1.099018 2.943535 3.939326 0.000000 16 H 3.066802 1.098172 3.066816 3.853438 1.799696 17 H 2.211530 3.210633 1.076818 2.684970 3.939335 18 O 1.392875 1.424821 2.265111 2.083853 2.074604 19 O 2.265089 1.424835 1.392869 3.241402 2.074620 20 C 2.876920 4.707154 3.198759 2.893654 4.898041 21 H 3.492337 5.546289 3.956618 3.169802 5.834412 22 C 3.198808 4.707255 2.877067 3.485857 4.898118 23 H 3.956723 5.546456 3.492551 4.090231 5.834536 16 17 18 19 20 16 H 0.000000 17 H 3.853498 0.000000 18 O 2.073094 3.241463 0.000000 19 O 2.073099 2.083855 2.295905 0.000000 20 C 5.721737 3.485805 3.984758 4.371371 0.000000 21 H 6.499618 4.090134 4.654911 5.232773 1.087509 22 C 5.721851 2.893774 4.371407 3.984927 1.406883 23 H 6.499813 3.170024 5.232870 4.655152 2.164150 21 22 23 21 H 0.000000 22 C 2.164149 0.000000 23 H 2.488386 1.087508 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9116120 1.0147240 0.9502860 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8667460226 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506565048 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.25D-01 1.80D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.14D-02 2.90D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D-07 8.01D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.09D-10 3.24D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.13D-13 6.97D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 5.58D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 391 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 -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16902 -1.10743 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51125 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44091 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37337 -0.35541 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00763 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22863 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30316 0.31164 0.32470 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47509 0.48508 0.50603 0.52006 Alpha virt. eigenvalues -- 0.54455 0.54458 0.54648 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60772 0.61229 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70391 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76530 0.78405 0.78729 0.79540 0.81923 Alpha virt. eigenvalues -- 0.83520 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86783 0.87210 0.87919 0.90080 0.91502 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99477 1.00113 1.01423 Alpha virt. eigenvalues -- 1.01444 1.07572 1.08804 1.09965 1.13572 Alpha virt. eigenvalues -- 1.13782 1.17554 1.19386 1.23492 1.25414 Alpha virt. eigenvalues -- 1.32782 1.33256 1.35519 1.37544 1.37718 Alpha virt. eigenvalues -- 1.39082 1.42798 1.45748 1.46389 1.53862 Alpha virt. eigenvalues -- 1.58275 1.62007 1.66130 1.68205 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72681 1.75094 1.82025 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86686 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93106 1.93643 1.93852 1.94832 1.94979 Alpha virt. eigenvalues -- 1.97466 2.01520 2.01645 2.04340 2.05465 Alpha virt. eigenvalues -- 2.05646 2.07353 2.09077 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21400 2.25845 2.26458 2.27528 2.29606 Alpha virt. eigenvalues -- 2.30063 2.32923 2.33014 2.35663 2.37028 Alpha virt. eigenvalues -- 2.39162 2.42145 2.43430 2.44434 2.44810 Alpha virt. eigenvalues -- 2.45638 2.48158 2.48245 2.50094 2.53533 Alpha virt. eigenvalues -- 2.54171 2.55562 2.58450 2.59447 2.60120 Alpha virt. eigenvalues -- 2.60715 2.63136 2.63888 2.70086 2.72590 Alpha virt. eigenvalues -- 2.73446 2.75381 2.77410 2.77855 2.81133 Alpha virt. eigenvalues -- 2.82603 2.85033 2.85782 2.89833 2.93318 Alpha virt. eigenvalues -- 2.95613 2.97256 3.04671 3.07409 3.11397 Alpha virt. eigenvalues -- 3.24276 3.24911 3.26567 3.26794 3.27986 Alpha virt. eigenvalues -- 3.32657 3.36977 3.40040 3.43033 3.47482 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75671 4.05929 4.18898 Alpha virt. eigenvalues -- 4.21726 4.35459 4.41708 4.49209 4.52876 Alpha virt. eigenvalues -- 4.57796 4.65496 4.82765 5.03832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.971127 -0.023911 0.000126 0.372417 -0.034992 0.001530 2 C -0.023911 4.971082 0.372415 0.000126 0.372363 -0.033738 3 H 0.000126 0.372415 0.644885 -0.000005 -0.049691 -0.001261 4 H 0.372417 0.000126 -0.000005 0.644882 0.005246 -0.000161 5 C -0.034992 0.372363 -0.049691 0.005246 4.950591 0.362156 6 H 0.001530 -0.033738 -0.001261 -0.000161 0.362156 0.642340 7 H 0.002438 -0.039888 -0.000944 -0.000120 0.385655 -0.042530 8 C 0.372355 -0.034999 0.005247 -0.049690 0.338146 -0.028221 9 H -0.033726 0.001533 -0.000161 -0.001264 -0.028224 -0.013680 10 H -0.039898 0.002435 -0.000120 -0.000941 -0.033939 0.004605 11 C 0.112289 -0.007047 0.001179 -0.008887 -0.014400 0.000516 12 C 0.000223 0.000223 -0.000030 -0.000030 -0.000352 -0.000770 13 C -0.007048 0.112266 -0.008880 0.001180 -0.004399 -0.010795 14 H -0.018277 0.001023 -0.000035 -0.000750 0.000295 -0.000050 15 H 0.000702 0.000702 0.000012 0.000012 0.000443 -0.002384 16 H -0.000072 -0.000072 0.000000 0.000000 0.000060 0.000255 17 H 0.001023 -0.018265 -0.000748 -0.000035 0.000393 0.000553 18 O -0.010669 -0.000381 -0.000013 0.000538 0.000395 0.000136 19 O -0.000381 -0.010662 0.000538 -0.000013 -0.005151 0.013119 20 C 0.546161 -0.048941 0.007435 -0.041026 -0.029568 0.001088 21 H -0.050187 0.005961 -0.000152 -0.008626 -0.000095 0.000018 22 C -0.048940 0.546199 -0.041025 0.007435 -0.028129 0.003711 23 H 0.005962 -0.050184 -0.008626 -0.000152 0.005510 -0.000209 7 8 9 10 11 12 1 C 0.002438 0.372355 -0.033726 -0.039898 0.112289 0.000223 2 C -0.039888 -0.034999 0.001533 0.002435 -0.007047 0.000223 3 H -0.000944 0.005247 -0.000161 -0.000120 0.001179 -0.000030 4 H -0.000120 -0.049690 -0.001264 -0.000941 -0.008887 -0.000030 5 C 0.385655 0.338146 -0.028224 -0.033939 -0.014400 -0.000352 6 H -0.042530 -0.028221 -0.013680 0.004605 0.000516 -0.000770 7 H 0.636243 -0.033941 0.004604 -0.014117 0.000382 -0.000020 8 C -0.033941 4.950583 0.362163 0.385657 -0.004411 -0.000351 9 H 0.004604 0.362163 0.642324 -0.042525 -0.010780 -0.000768 10 H -0.014117 0.385657 -0.042525 0.636236 0.001980 -0.000020 11 C 0.000382 -0.004411 -0.010780 0.001980 4.864822 -0.056682 12 C -0.000020 -0.000351 -0.000768 -0.000020 -0.056682 4.546172 13 C 0.001980 -0.014406 0.000517 0.000382 0.487567 -0.056680 14 H 0.000004 0.000395 0.000552 -0.000067 0.393096 0.005403 15 H 0.000089 0.000440 -0.002379 0.000089 0.004751 0.371228 16 H -0.000002 0.000060 0.000254 -0.000002 0.003812 0.376641 17 H -0.000067 0.000296 -0.000050 0.000004 -0.041981 0.005403 18 O -0.000028 -0.005142 0.013105 0.000032 0.227815 0.255535 19 O 0.000032 0.000396 0.000136 -0.000028 -0.039776 0.255532 20 C 0.001735 -0.028126 0.003713 -0.006033 -0.017750 -0.000122 21 H -0.000001 0.005509 -0.000209 -0.000043 0.000521 0.000000 22 C -0.006026 -0.029565 0.001087 0.001737 -0.022314 -0.000122 23 H -0.000043 -0.000096 0.000018 -0.000001 -0.000046 0.000000 13 14 15 16 17 18 1 C -0.007048 -0.018277 0.000702 -0.000072 0.001023 -0.010669 2 C 0.112266 0.001023 0.000702 -0.000072 -0.018265 -0.000381 3 H -0.008880 -0.000035 0.000012 0.000000 -0.000748 -0.000013 4 H 0.001180 -0.000750 0.000012 0.000000 -0.000035 0.000538 5 C -0.004399 0.000295 0.000443 0.000060 0.000393 0.000395 6 H -0.010795 -0.000050 -0.002384 0.000255 0.000553 0.000136 7 H 0.001980 0.000004 0.000089 -0.000002 -0.000067 -0.000028 8 C -0.014406 0.000395 0.000440 0.000060 0.000296 -0.005142 9 H 0.000517 0.000552 -0.002379 0.000254 -0.000050 0.013105 10 H 0.000382 -0.000067 0.000089 -0.000002 0.000004 0.000032 11 C 0.487567 0.393096 0.004751 0.003812 -0.041981 0.227815 12 C -0.056680 0.005403 0.371228 0.376641 0.005403 0.255535 13 C 4.864816 -0.041983 0.004751 0.003813 0.393092 -0.039773 14 H -0.041983 0.570504 -0.000396 0.000072 -0.000317 -0.035464 15 H 0.004751 -0.000396 0.698700 -0.074250 -0.000396 -0.050688 16 H 0.003813 0.000072 -0.074250 0.650515 0.000072 -0.035061 17 H 0.393092 -0.000317 -0.000396 0.000072 0.570491 0.002530 18 O -0.039773 -0.035464 -0.050688 -0.035061 0.002530 8.207632 19 O 0.227822 0.002530 -0.050686 -0.035060 -0.035463 -0.042332 20 C -0.022324 -0.004306 -0.000063 0.000006 0.002088 0.000583 21 H -0.000046 0.000358 0.000000 0.000000 0.000019 -0.000015 22 C -0.017727 0.002087 -0.000063 0.000006 -0.004304 0.000486 23 H 0.000522 0.000019 0.000000 0.000000 0.000358 0.000001 19 20 21 22 23 1 C -0.000381 0.546161 -0.050187 -0.048940 0.005962 2 C -0.010662 -0.048941 0.005961 0.546199 -0.050184 3 H 0.000538 0.007435 -0.000152 -0.041025 -0.008626 4 H -0.000013 -0.041026 -0.008626 0.007435 -0.000152 5 C -0.005151 -0.029568 -0.000095 -0.028129 0.005510 6 H 0.013119 0.001088 0.000018 0.003711 -0.000209 7 H 0.000032 0.001735 -0.000001 -0.006026 -0.000043 8 C 0.000396 -0.028126 0.005509 -0.029565 -0.000096 9 H 0.000136 0.003713 -0.000209 0.001087 0.000018 10 H -0.000028 -0.006033 -0.000043 0.001737 -0.000001 11 C -0.039776 -0.017750 0.000521 -0.022314 -0.000046 12 C 0.255532 -0.000122 0.000000 -0.000122 0.000000 13 C 0.227822 -0.022324 -0.000046 -0.017727 0.000522 14 H 0.002530 -0.004306 0.000358 0.002087 0.000019 15 H -0.050686 -0.000063 0.000000 -0.000063 0.000000 16 H -0.035060 0.000006 0.000000 0.000006 0.000000 17 H -0.035463 0.002088 0.000019 -0.004304 0.000358 18 O -0.042332 0.000583 -0.000015 0.000486 0.000001 19 O 8.207613 0.000486 0.000001 0.000582 -0.000014 20 C 0.000486 4.861670 0.376961 0.511642 -0.050026 21 H 0.000001 0.376961 0.655787 -0.050024 -0.007978 22 C 0.000582 0.511642 -0.050024 4.861592 0.376960 23 H -0.000014 -0.050026 -0.007978 0.376960 0.655786 Mulliken charges: 1 1 C -0.118251 2 C -0.118239 3 H 0.079856 4 H 0.079865 5 C -0.192312 6 H 0.103775 7 H 0.104564 8 C -0.192296 9 H 0.103762 10 H 0.104575 11 C 0.125345 12 C 0.299588 13 C 0.125355 14 H 0.125306 15 H 0.099385 16 H 0.108955 17 H 0.125304 18 O -0.489224 19 O -0.489221 20 C -0.065284 21 H 0.072238 22 C -0.065287 23 H 0.072241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038386 2 C -0.038383 5 C 0.016027 8 C 0.016041 11 C 0.250651 12 C 0.507928 13 C 0.250658 18 O -0.489224 19 O -0.489221 20 C 0.006954 22 C 0.006954 APT charges: 1 1 C -0.660588 2 C -0.660627 3 H 0.448674 4 H 0.448632 5 C -0.789067 6 H 0.289413 7 H 0.529167 8 C -0.789135 9 H 0.289490 10 H 0.529151 11 C -0.365660 12 C -0.529114 13 C -0.365672 14 H 0.489892 15 H 0.298683 16 H 0.636621 17 H 0.489890 18 O -0.311962 19 O -0.311945 20 C -0.389969 21 H 0.557028 22 C -0.389955 23 H 0.557054 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.211956 2 C -0.211953 5 C 0.029514 8 C 0.029506 11 C 0.124231 12 C 0.406190 13 C 0.124218 18 O -0.311962 19 O -0.311945 20 C 0.167058 22 C 0.167099 Electronic spatial extent (au): = 1460.8432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3012 Y= 0.0001 Z= -0.2277 Tot= 0.3776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0162 YY= -66.3013 ZZ= -61.1335 XY= -0.0001 XZ= -2.5794 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5326 YY= -1.8177 ZZ= 3.3502 XY= -0.0001 XZ= -2.5794 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3714 YYY= 0.0015 ZZZ= -4.4622 XYY= 4.5795 XXY= -0.0013 XXZ= 2.4188 XZZ= -4.3621 YZZ= -0.0004 YYZ= -4.5690 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8012 YYYY= -454.4619 ZZZZ= -400.8163 XXXY= 0.0008 XXXZ= -25.0800 YYYX= -0.0024 YYYZ= -0.0010 ZZZX= 1.5749 ZZZY= 0.0023 XXYY= -270.1152 XXZZ= -230.5282 YYZZ= -137.1141 XXYZ= -0.0022 YYXZ= -2.4997 ZZXY= -0.0010 N-N= 6.508667460226D+02 E-N=-2.466747750251D+03 KE= 4.958816632132D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 206.155 0.005 182.116 -7.887 0.002 129.079 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001348 0.000001255 0.000004621 2 6 0.000008051 0.000003253 -0.000000418 3 1 -0.000002774 0.000000454 -0.000001836 4 1 0.000000435 0.000000101 -0.000002202 5 6 -0.000000975 0.000000831 -0.000004300 6 1 -0.000001383 -0.000001170 0.000004141 7 1 0.000002624 -0.000000742 -0.000000416 8 6 -0.000000217 -0.000001808 0.000002965 9 1 0.000000930 0.000001583 -0.000001035 10 1 -0.000001556 0.000000302 0.000001712 11 6 0.000007628 -0.000001819 -0.000003097 12 6 -0.000008174 -0.000002649 0.000003438 13 6 -0.000006109 0.000004836 -0.000005863 14 1 0.000001446 0.000001979 0.000000616 15 1 0.000000560 -0.000000821 -0.000000411 16 1 0.000000545 -0.000000669 -0.000000582 17 1 0.000001983 0.000000415 0.000001903 18 8 -0.000000003 0.000007415 -0.000005208 19 8 0.000000521 -0.000009804 0.000002871 20 6 0.000004940 0.000001579 -0.000003673 21 1 -0.000000865 -0.000000488 0.000000027 22 6 -0.000005403 -0.000003997 0.000007287 23 1 -0.000000854 -0.000000034 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009804 RMS 0.000003367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 11 13 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2636 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 1.196191 1.359648 0.090425 2 6 0 1.196484 -1.359673 0.090187 3 1 0 1.101314 -2.440621 0.003593 4 1 0 1.100806 2.440598 0.004092 5 6 0 0.809334 -0.778911 1.435888 6 1 0 -0.162156 -1.183256 1.738484 7 1 0 1.528699 -1.143083 2.181023 8 6 0 0.809393 0.778539 1.436083 9 1 0 -0.161958 1.182859 1.739172 10 1 0 1.529094 1.142458 2.181021 11 6 0 -0.718636 0.700421 -0.943020 12 6 0 -2.377728 -0.000072 0.435691 13 6 0 -0.718632 -0.700248 -0.943199 14 1 0 -0.490693 1.334727 -1.785022 15 1 0 -2.174182 -0.000215 1.515730 16 1 0 -3.461309 -0.000047 0.258079 17 1 0 -0.490612 -1.334391 -1.785303 18 8 0 -1.789355 1.147096 -0.169514 19 8 0 -1.789365 -1.147099 -0.169826 20 6 0 2.131947 0.700335 -0.705576 21 1 0 2.683892 1.244704 -1.468363 22 6 0 2.132096 -0.700002 -0.705696 23 1 0 2.684177 -1.244125 -1.468558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719321 0.000000 3 H 3.802445 1.088579 0.000000 4 H 1.088578 3.802450 4.881219 0.000000 5 C 2.556045 1.515942 2.213143 3.535567 0.000000 6 H 3.320778 2.143341 2.487403 4.211354 1.094921 7 H 3.277931 2.128115 2.570499 4.214842 1.097877 8 C 1.515947 2.556017 3.535568 2.213133 1.557451 9 H 2.143406 3.320992 4.211615 2.487365 2.209962 10 H 2.128048 3.277632 4.214575 2.570529 2.182873 11 C 2.273576 2.996530 3.751592 2.689908 3.190975 12 C 3.839394 3.839646 4.271619 4.271223 3.429920 13 C 2.996348 2.273851 2.690263 3.751350 2.828591 14 H 2.522598 3.690903 4.470669 2.637565 4.065932 15 H 3.903862 3.904060 4.355573 4.355246 3.084495 16 H 4.854811 4.855080 5.180608 5.180169 4.498028 17 H 3.690733 2.522776 2.637826 4.470468 3.517740 18 O 3.004369 3.907246 4.610602 3.171170 3.611095 19 O 3.907052 3.004678 3.171640 4.610304 3.076868 20 C 1.394256 2.398325 3.380936 2.143687 2.919476 21 H 2.157843 3.379976 4.272332 2.470718 4.005454 22 C 2.398309 1.394262 2.143678 3.380935 2.518394 23 H 3.379965 2.157840 2.470686 4.272346 3.488161 6 7 8 9 10 6 H 0.000000 7 H 1.748269 0.000000 8 C 2.209976 2.182881 0.000000 9 H 2.366115 2.909220 1.094925 0.000000 10 H 2.909486 2.285541 1.097879 1.748290 0.000000 11 C 3.323909 4.267162 2.828623 2.781509 3.873928 12 C 2.829479 4.428638 3.429980 2.829846 4.428861 13 C 2.781077 3.873934 3.191028 3.324319 4.267152 14 H 4.343186 5.093820 3.517824 3.542750 4.454886 15 H 2.344664 3.931932 3.084562 2.344917 3.932247 16 H 3.804733 5.468494 4.498087 3.805079 5.468742 17 H 3.542288 4.454881 4.065934 4.343557 5.093694 18 O 3.423269 4.666843 3.076893 2.508542 4.066588 19 O 2.508139 4.066455 3.611173 3.423658 4.666981 20 C 3.845030 3.477723 2.518326 3.386978 2.981836 21 H 4.927357 4.511543 3.488103 4.288469 3.829101 22 C 3.386908 2.982207 2.919391 3.845157 3.477270 23 H 4.288408 3.829463 4.005362 4.927502 4.511034 11 12 13 14 15 11 C 0.000000 12 C 2.268066 0.000000 13 C 1.400670 2.268080 0.000000 14 H 1.078549 3.205332 2.213989 0.000000 15 H 2.941931 1.099052 2.941939 3.938422 0.000000 16 H 3.074988 1.098041 3.075001 3.844534 1.799551 17 H 2.214022 3.205375 1.078549 2.669117 3.938432 18 O 1.394371 1.424236 2.271061 2.081249 2.074719 19 O 2.271040 1.424251 1.394364 3.233398 2.074734 20 C 2.860455 4.704278 3.184949 2.906183 4.895683 21 H 3.485602 5.549314 3.954214 3.191609 5.835711 22 C 3.184993 4.704379 2.860604 3.490571 4.895760 23 H 3.954312 5.549479 3.485816 4.102490 5.835832 16 17 18 19 20 16 H 0.000000 17 H 3.844596 0.000000 18 O 2.072246 3.233463 0.000000 19 O 2.072252 2.081251 2.294195 0.000000 20 C 5.718713 3.490521 3.982910 4.367691 0.000000 21 H 6.503346 4.102397 4.659022 5.236119 1.087578 22 C 5.718827 2.906304 4.367727 3.983078 1.400337 23 H 6.503538 3.191828 5.236215 4.659259 2.160561 21 22 23 21 H 0.000000 22 C 2.160560 0.000000 23 H 2.488828 1.087577 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9165771 1.0191250 0.9541689 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.5156218382 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.041943 -0.000005 0.035581 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506952363 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.25D-01 1.87D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.18D-02 2.95D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.16D-04 1.83D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.24D-07 8.50D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.34D-10 3.32D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.40D-13 8.42D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 5.75D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 391 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 -0.004618046 -0.001024855 -0.001718789 2 6 -0.004607828 0.001028949 -0.001723188 3 1 -0.000144617 0.000083686 -0.000040854 4 1 -0.000141271 -0.000083139 -0.000041161 5 6 0.000051047 0.000007145 0.000236458 6 1 0.000055040 0.000014629 0.000137111 7 1 0.000101632 -0.000013638 -0.000122973 8 6 0.000051605 -0.000008081 0.000243122 9 1 0.000057356 -0.000014217 0.000131833 10 1 0.000097380 0.000013298 -0.000120975 11 6 0.003895260 0.002085802 0.002265227 12 6 0.000530188 -0.000002579 -0.000167359 13 6 0.003880734 -0.002083082 0.002261435 14 1 -0.000303699 -0.000423788 0.000097942 15 1 0.000030727 -0.000000837 -0.000005442 16 1 0.000052993 -0.000000665 -0.000024794 17 1 -0.000303219 0.000426138 0.000099199 18 8 0.000515421 -0.000285840 -0.000445199 19 8 0.000516177 0.000283742 -0.000437502 20 6 -0.000023662 -0.000883055 -0.000532538 21 1 0.000170520 -0.000014604 0.000215269 22 6 -0.000034226 0.000880883 -0.000521465 23 1 0.000170488 0.000014108 0.000214643 ------------------------------------------------------------------- Cartesian Forces: Max 0.004618046 RMS 0.001229216 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 = 0.000002452 at pt 44 Maximum DWI gradient std dev = 0.050862828 at pt 27 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 = 0.26357 NET REACTION COORDINATE UP TO THIS POINT = 0.26357 # 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 1.178617 1.355392 0.083401 2 6 0 1.178906 -1.355415 0.083162 3 1 0 1.094270 -2.437846 0.001817 4 1 0 1.093821 2.437832 0.002329 5 6 0 0.809459 -0.778798 1.436818 6 1 0 -0.160398 -1.182556 1.745543 7 1 0 1.534249 -1.144133 2.175917 8 6 0 0.809503 0.778428 1.437014 9 1 0 -0.160242 1.182146 1.746135 10 1 0 1.534548 1.143534 2.175973 11 6 0 -0.703794 0.706602 -0.932954 12 6 0 -2.375667 -0.000076 0.434953 13 6 0 -0.703822 -0.706419 -0.933149 14 1 0 -0.502163 1.326308 -1.793924 15 1 0 -2.172712 -0.000223 1.515158 16 1 0 -3.459042 -0.000058 0.256918 17 1 0 -0.502084 -1.325955 -1.794209 18 8 0 -1.787830 1.146318 -0.170849 19 8 0 -1.787831 -1.146326 -0.171149 20 6 0 2.131529 0.696970 -0.707281 21 1 0 2.693143 1.245153 -1.460200 22 6 0 2.131664 -0.696640 -0.707395 23 1 0 2.693402 -1.244586 -1.460395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710807 0.000000 3 H 3.795053 1.088777 0.000000 4 H 1.088779 3.795062 4.875678 0.000000 5 C 2.553975 1.517025 2.211964 3.533459 0.000000 6 H 3.316151 2.141758 2.488077 4.209403 1.094967 7 H 3.279135 2.133198 2.567876 4.212949 1.097751 8 C 1.517038 2.553950 3.533454 2.211963 1.557226 9 H 2.141785 3.316326 4.209607 2.488028 2.209367 10 H 2.133174 3.278886 4.212729 2.567913 2.183453 11 C 2.235481 2.971357 3.740906 2.665207 3.179963 12 C 3.820186 3.820430 4.262720 4.262383 3.428581 13 C 2.971197 2.235788 2.665546 3.740715 2.812828 14 H 2.519963 3.679821 4.465662 2.647484 4.073023 15 H 3.888320 3.888509 4.348031 4.347759 3.083125 16 H 4.834794 4.835054 5.171125 5.170753 4.496521 17 H 3.679647 2.520142 2.647707 4.465485 3.529740 18 O 2.984655 3.889050 4.602449 3.162580 3.610620 19 O 3.888856 2.984949 3.162980 4.602195 3.076776 20 C 1.402405 2.396784 3.377247 2.147321 2.919405 21 H 2.165328 3.381986 4.272981 2.473722 4.004667 22 C 2.396767 1.402395 2.147316 3.377239 2.520442 23 H 3.381976 2.165306 2.473693 4.272987 3.487126 6 7 8 9 10 6 H 0.000000 7 H 1.748864 0.000000 8 C 2.209379 2.183454 0.000000 9 H 2.364702 2.909912 1.094966 0.000000 10 H 2.910121 2.287667 1.097749 1.748875 0.000000 11 C 3.322430 4.254308 2.812824 2.774727 3.855712 12 C 2.832547 4.430266 3.428630 2.832836 4.430437 13 C 2.774420 3.855755 3.180031 3.322758 4.254323 14 H 4.351899 5.099969 3.529816 3.559454 4.465611 15 H 2.345292 3.935313 3.083182 2.345503 3.935560 16 H 3.807277 5.470321 4.496570 3.807553 5.470513 17 H 3.559095 4.465603 4.073020 4.352180 5.099862 18 O 3.427061 4.667942 3.076802 2.514986 4.067650 19 O 2.514669 4.067547 3.610680 3.427362 4.668045 20 C 3.847323 3.472641 2.520395 3.392177 2.978080 21 H 4.930847 4.502563 3.487088 4.292593 3.817647 22 C 3.392133 2.978362 2.919319 3.847399 3.472262 23 H 4.292559 3.817917 4.004577 4.930938 4.502137 11 12 13 14 15 11 C 0.000000 12 C 2.272822 0.000000 13 C 1.413021 2.272814 0.000000 14 H 1.079796 3.199562 2.216659 0.000000 15 H 2.941186 1.099106 2.941183 3.937060 0.000000 16 H 3.083270 1.097906 3.083252 3.835144 1.799392 17 H 2.216695 3.199598 1.079791 2.652264 3.937064 18 O 1.396168 1.423646 2.277895 2.078390 2.074924 19 O 2.277899 1.423657 1.396151 3.224943 2.074926 20 C 2.844307 4.701637 3.171708 2.917738 4.894058 21 H 3.479541 5.552930 3.952946 3.213711 5.837830 22 C 3.171717 4.701722 2.844475 3.494268 4.894118 23 H 3.953008 5.553072 3.479762 4.114897 5.837930 16 17 18 19 20 16 H 0.000000 17 H 3.835196 0.000000 18 O 2.071259 3.224992 0.000000 19 O 2.071260 2.078397 2.292643 0.000000 20 C 5.715769 3.494218 3.981338 4.364237 0.000000 21 H 6.507567 4.114807 4.663830 5.240224 1.087567 22 C 5.715866 2.917847 4.364264 3.981484 1.393610 23 H 6.507733 3.213905 5.240304 4.664039 2.156970 21 22 23 21 H 0.000000 22 C 2.156974 0.000000 23 H 2.489739 1.087568 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9211747 1.0234012 0.9579013 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1188910057 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000004 0.000000 -0.000033 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508177856 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.92D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-02 3.29D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.52D-07 8.34D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.50D-10 3.12D-06. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.48D-13 9.19D-08. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 5.66D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 393 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 -0.009643211 -0.002235855 -0.003748078 2 6 -0.009643639 0.002235804 -0.003747753 3 1 -0.000307216 0.000158085 -0.000078150 4 1 -0.000306586 -0.000158350 -0.000077957 5 6 0.000092681 0.000045279 0.000499412 6 1 0.000096909 0.000035378 0.000302843 7 1 0.000232933 -0.000044060 -0.000247746 8 6 0.000088748 -0.000044959 0.000497453 9 1 0.000095986 -0.000035600 0.000301989 10 1 0.000232090 0.000044764 -0.000247266 11 6 0.008101559 0.003807045 0.005121939 12 6 0.001132703 -0.000000121 -0.000399491 13 6 0.008098507 -0.003806153 0.005119154 14 1 -0.000549280 -0.000609832 -0.000104267 15 1 0.000059882 -0.000000049 -0.000017204 16 1 0.000106574 -0.000000073 -0.000057690 17 1 -0.000549583 0.000609761 -0.000104950 18 8 0.001106937 -0.000560625 -0.000913015 19 8 0.001108943 0.000560368 -0.000912033 20 6 -0.000173381 -0.001758203 -0.001024453 21 1 0.000397216 -0.000003726 0.000431037 22 6 -0.000175657 0.001757510 -0.001024543 23 1 0.000396882 0.000003613 0.000430768 ------------------------------------------------------------------- Cartesian Forces: Max 0.009643639 RMS 0.002566612 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 = 0.000001782 at pt 35 Maximum DWI gradient std dev = 0.024987960 at pt 15 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 = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 0.52706 # 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 1.160905 1.351204 0.076434 2 6 0 1.161194 -1.351228 0.076196 3 1 0 1.087516 -2.435083 0.000255 4 1 0 1.087078 2.435070 0.000771 5 6 0 0.809630 -0.778687 1.437712 6 1 0 -0.158624 -1.181791 1.752357 7 1 0 1.539650 -1.145276 2.170806 8 6 0 0.809669 0.778317 1.437906 9 1 0 -0.158479 1.181376 1.752933 10 1 0 1.539930 1.144689 2.170865 11 6 0 -0.689008 0.713019 -0.923042 12 6 0 -2.373574 -0.000077 0.434196 13 6 0 -0.689041 -0.712835 -0.923242 14 1 0 -0.512860 1.317599 -1.801826 15 1 0 -2.171454 -0.000224 1.514639 16 1 0 -3.456719 -0.000059 0.255561 17 1 0 -0.512788 -1.317242 -1.802119 18 8 0 -1.786287 1.145586 -0.172097 19 8 0 -1.786286 -1.145594 -0.172396 20 6 0 2.131100 0.693680 -0.709073 21 1 0 2.702687 1.245767 -1.451525 22 6 0 2.131232 -0.693352 -0.709188 23 1 0 2.702940 -1.245200 -1.451724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.702432 0.000000 3 H 3.787764 1.089007 0.000000 4 H 1.089009 3.787774 4.870153 0.000000 5 C 2.552040 1.518264 2.210690 3.531290 0.000000 6 H 3.311486 2.140127 2.488667 4.207316 1.094993 7 H 3.280588 2.138466 2.565018 4.211028 1.097608 8 C 1.518279 2.552016 3.531286 2.210688 1.557004 9 H 2.140155 3.311656 4.207512 2.488621 2.208720 10 H 2.138446 3.280348 4.210819 2.565047 2.184085 11 C 2.197365 2.946666 3.730826 2.640714 3.169269 12 C 3.800855 3.801100 4.254022 4.253694 3.427254 13 C 2.946508 2.197678 2.641049 3.730644 2.797223 14 H 2.516045 3.667705 4.459969 2.656671 4.078971 15 H 3.872907 3.873095 4.340827 4.340563 3.082009 16 H 4.814608 4.814868 5.161840 5.161479 4.495050 17 H 3.667535 2.516234 2.656895 4.459801 3.540528 18 O 2.964792 3.870836 4.594523 3.154185 3.610138 19 O 3.870640 2.965084 3.154573 4.594275 3.076662 20 C 1.410900 2.395624 3.373629 2.150883 2.919390 21 H 2.173216 3.384452 4.273768 2.476650 4.003719 22 C 2.395609 1.410887 2.150879 3.373621 2.522517 23 H 3.384443 2.173192 2.476623 4.273773 3.485843 6 7 8 9 10 6 H 0.000000 7 H 1.749449 0.000000 8 C 2.208732 2.184085 0.000000 9 H 2.363167 2.910597 1.094993 0.000000 10 H 2.910798 2.289965 1.097607 1.749460 0.000000 11 C 3.321050 4.241707 2.797208 2.767971 3.837548 12 C 2.835489 4.431774 3.427297 2.835761 4.431933 13 C 2.767687 3.837604 3.169335 3.321362 4.241723 14 H 4.359433 5.104935 3.540589 3.574976 4.475056 15 H 2.346080 3.938781 3.082062 2.346280 3.939014 16 H 3.809766 5.472056 4.495094 3.810026 5.472234 17 H 3.574643 4.475065 4.078973 4.359704 5.104837 18 O 3.430669 4.668951 3.076684 2.521266 4.068562 19 O 2.520965 4.068470 3.610192 3.430953 4.669046 20 C 3.849529 3.467749 2.522472 3.397278 2.974380 21 H 4.934065 4.493442 3.485805 4.296390 3.805776 22 C 3.397236 2.974655 2.919306 3.849600 3.467382 23 H 4.296359 3.806042 4.003631 4.934148 4.493029 11 12 13 14 15 11 C 0.000000 12 C 2.277798 0.000000 13 C 1.425854 2.277788 0.000000 14 H 1.081114 3.193482 2.219372 0.000000 15 H 2.940859 1.099186 2.940855 3.935293 0.000000 16 H 3.091571 1.097777 3.091549 3.825621 1.799218 17 H 2.219412 3.193518 1.081109 2.634841 3.935300 18 O 1.398233 1.423039 2.285147 2.075385 2.075165 19 O 2.285154 1.423050 1.398213 3.216206 2.075166 20 C 2.828280 4.698984 3.158694 2.928124 4.892685 21 H 3.473717 5.556662 3.952090 3.235369 5.840194 22 C 3.158697 4.699067 2.828451 3.496999 4.892743 23 H 3.952143 5.556800 3.473937 4.126970 5.840290 16 17 18 19 20 16 H 0.000000 17 H 3.825670 0.000000 18 O 2.070202 3.216255 0.000000 19 O 2.070204 2.075393 2.291180 0.000000 20 C 5.712751 3.496956 3.979760 4.360834 0.000000 21 H 6.511874 4.126888 4.668818 5.244583 1.087541 22 C 5.712844 2.928238 4.360862 3.979901 1.387032 23 H 6.512035 3.235563 5.244660 4.669020 2.153552 21 22 23 21 H 0.000000 22 C 2.153556 0.000000 23 H 2.490967 1.087542 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9256375 1.0276631 0.9615791 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.7119357840 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000024 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.510295063 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.83D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.36D-02 3.25D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-04 2.07D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.77D-07 7.59D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.58D-10 2.39D-06. 59 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.46D-13 8.72D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 5.22D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 393 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 -0.014943998 -0.003462400 -0.005824285 2 6 -0.014943778 0.003461496 -0.005823285 3 1 -0.000468157 0.000228618 -0.000108257 4 1 -0.000467484 -0.000228666 -0.000108040 5 6 0.000163297 0.000082044 0.000739160 6 1 0.000140968 0.000059108 0.000469087 7 1 0.000364620 -0.000080806 -0.000381492 8 6 0.000159205 -0.000081432 0.000736804 9 1 0.000140366 -0.000059421 0.000468190 10 1 0.000363596 0.000081478 -0.000381445 11 6 0.012435693 0.005683547 0.007988358 12 6 0.001778175 0.000000051 -0.000645592 13 6 0.012433083 -0.005683724 0.007984596 14 1 -0.000740942 -0.000800209 -0.000255956 15 1 0.000080883 -0.000000047 -0.000027266 16 1 0.000166419 -0.000000041 -0.000103085 17 1 -0.000741385 0.000800498 -0.000256246 18 8 0.001749304 -0.000786800 -0.001332390 19 8 0.001751193 0.000787178 -0.001332155 20 6 -0.000358799 -0.002607567 -0.001580480 21 1 0.000649326 0.000019721 0.000677463 22 6 -0.000360565 0.002607153 -0.001580852 23 1 0.000648981 -0.000019780 0.000677169 ------------------------------------------------------------------- Cartesian Forces: Max 0.014943998 RMS 0.003956805 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 = 0.000000531 at pt 72 Maximum DWI gradient std dev = 0.012414290 at pt 23 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 0.79057 # 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 1.143049 1.347051 0.069470 2 6 0 1.143338 -1.347076 0.069234 3 1 0 1.080828 -2.432276 -0.001214 4 1 0 1.080399 2.432262 -0.000695 5 6 0 0.809829 -0.778573 1.438556 6 1 0 -0.156805 -1.180966 1.759079 7 1 0 1.545012 -1.146542 2.165534 8 6 0 0.809864 0.778204 1.438747 9 1 0 -0.156666 1.180546 1.759644 10 1 0 1.545279 1.145963 2.165592 11 6 0 -0.674247 0.719534 -0.913255 12 6 0 -2.371429 -0.000076 0.433413 13 6 0 -0.674282 -0.719350 -0.913459 14 1 0 -0.522351 1.308803 -1.808473 15 1 0 -2.170370 -0.000225 1.514164 16 1 0 -3.454321 -0.000059 0.254000 17 1 0 -0.522284 -1.308441 -1.808771 18 8 0 -1.784692 1.144916 -0.173264 19 8 0 -1.784690 -1.144924 -0.173564 20 6 0 2.130588 0.690538 -0.710919 21 1 0 2.712480 1.246565 -1.442295 22 6 0 2.130718 -0.690209 -0.711034 23 1 0 2.712728 -1.245998 -1.442498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.694127 0.000000 3 H 3.780499 1.089279 0.000000 4 H 1.089281 3.780509 4.864538 0.000000 5 C 2.550237 1.519694 2.209324 3.529039 0.000000 6 H 3.306851 2.138584 2.489205 4.205103 1.095005 7 H 3.282234 2.143835 2.561908 4.209068 1.097448 8 C 1.519710 2.550213 3.529035 2.209320 1.556777 9 H 2.138614 3.307019 4.205293 2.489160 2.208021 10 H 2.143817 3.281999 4.208866 2.561929 2.184790 11 C 2.159188 2.922289 3.721023 2.616293 3.158769 12 C 3.781370 3.781617 4.245300 4.244978 3.425898 13 C 2.922132 2.159506 2.616623 3.720847 2.781739 14 H 2.510317 3.654312 4.453317 2.664401 4.083509 15 H 3.857595 3.857784 4.333766 4.333508 3.081093 16 H 4.794222 4.794482 5.152512 5.152159 4.493576 17 H 3.654143 2.510516 2.664627 4.453156 3.549707 18 O 2.944732 3.852557 4.586623 3.145757 3.609615 19 O 3.852358 2.945023 3.146136 4.586380 3.076471 20 C 1.419596 2.394822 3.370110 2.154279 2.919407 21 H 2.181432 3.387314 4.274677 2.479471 4.002570 22 C 2.394808 1.419581 2.154277 3.370101 2.524538 23 H 3.387307 2.181406 2.479446 4.274680 3.484248 6 7 8 9 10 6 H 0.000000 7 H 1.750020 0.000000 8 C 2.208032 2.184791 0.000000 9 H 2.361512 2.911322 1.095004 0.000000 10 H 2.911518 2.292505 1.097446 1.750031 0.000000 11 C 3.319791 4.229219 2.781715 2.761306 3.819351 12 C 2.838389 4.433186 3.425937 2.838650 4.433335 13 C 2.761038 3.819418 3.158834 3.320092 4.229232 14 H 4.365776 5.108370 3.549757 3.589100 4.482723 15 H 2.347036 3.942384 3.081142 2.347230 3.942608 16 H 3.812271 5.473729 4.493616 3.812521 5.473897 17 H 3.588785 4.482747 4.083513 4.366042 5.108276 18 O 3.434195 4.669871 3.076488 2.527424 4.069271 19 O 2.527136 4.069188 3.609664 3.434467 4.669958 20 C 3.851698 3.462909 2.524493 3.402252 2.970575 21 H 4.937053 4.484013 3.484209 4.299857 3.793326 22 C 3.402214 2.970847 2.919324 3.851766 3.462549 23 H 4.299830 3.793592 4.002482 4.937130 4.483607 11 12 13 14 15 11 C 0.000000 12 C 2.282933 0.000000 13 C 1.438884 2.282921 0.000000 14 H 1.082463 3.187210 2.222057 0.000000 15 H 2.940884 1.099294 2.940880 3.933121 0.000000 16 H 3.099856 1.097653 3.099832 3.816198 1.799038 17 H 2.222099 3.187247 1.082458 2.617244 3.933130 18 O 1.400580 1.422437 2.292682 2.072263 2.075454 19 O 2.292691 1.422449 1.400558 3.207367 2.075454 20 C 2.812273 4.696233 3.145807 2.936829 4.891461 21 H 3.468078 5.560443 3.951537 3.256085 5.842718 22 C 3.145807 4.696315 2.812446 3.498457 4.891518 23 H 3.951584 5.560577 3.468296 4.138440 5.842812 16 17 18 19 20 16 H 0.000000 17 H 3.816245 0.000000 18 O 2.069102 3.207417 0.000000 19 O 2.069105 2.072271 2.289841 0.000000 20 C 5.709571 3.498418 3.978059 4.357416 0.000000 21 H 6.516204 4.138364 4.673898 5.249136 1.087508 22 C 5.709663 2.936947 4.357444 3.978198 1.380747 23 H 6.516361 3.256280 5.249211 4.674097 2.150411 21 22 23 21 H 0.000000 22 C 2.150415 0.000000 23 H 2.492563 1.087509 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9300280 1.0319595 0.9652375 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.3080235278 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000058 0.000000 0.000035 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.513306274 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.94D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.42D-02 3.81D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.33D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.93D-07 8.05D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.60D-10 2.23D-06. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.39D-13 8.13D-08. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.88D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 393 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 -0.020189802 -0.004640155 -0.007857137 2 6 -0.020188961 0.004638945 -0.007855696 3 1 -0.000633847 0.000300568 -0.000140362 4 1 -0.000633099 -0.000300625 -0.000140121 5 6 0.000231557 0.000119728 0.000924724 6 1 0.000187322 0.000084283 0.000630377 7 1 0.000493718 -0.000123098 -0.000527420 8 6 0.000227314 -0.000119051 0.000921869 9 1 0.000186779 -0.000084606 0.000629457 10 1 0.000492673 0.000123844 -0.000527523 11 6 0.016645787 0.007507725 0.010730630 12 6 0.002461030 0.000000164 -0.000905096 13 6 0.016643234 -0.007508475 0.010726361 14 1 -0.000847218 -0.000980000 -0.000340631 15 1 0.000095150 -0.000000055 -0.000035694 16 1 0.000230166 -0.000000023 -0.000156839 17 1 -0.000847781 0.000980366 -0.000341015 18 8 0.002453218 -0.000950286 -0.001680096 19 8 0.002454946 0.000951059 -0.001680322 20 6 -0.000632029 -0.003311993 -0.002134320 21 1 0.000901834 0.000053955 0.000946844 22 6 -0.000633502 0.003311711 -0.002134518 23 1 0.000901509 -0.000053980 0.000946526 ------------------------------------------------------------------- Cartesian Forces: Max 0.020189802 RMS 0.005314572 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 = 0.000001574 at pt 26 Maximum DWI gradient std dev = 0.007910393 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 1.05409 # 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 1.125060 1.342915 0.062475 2 6 0 1.125350 -1.342942 0.062239 3 1 0 1.074017 -2.429384 -0.002701 4 1 0 1.073595 2.429370 -0.002181 5 6 0 0.810031 -0.778454 1.439332 6 1 0 -0.154928 -1.180086 1.765793 7 1 0 1.550389 -1.147947 2.159982 8 6 0 0.810062 0.778086 1.439520 9 1 0 -0.154794 1.179664 1.766349 10 1 0 1.550646 1.147375 2.160039 11 6 0 -0.659498 0.726032 -0.903562 12 6 0 -2.369205 -0.000076 0.432595 13 6 0 -0.659535 -0.725849 -0.903769 14 1 0 -0.530378 1.300042 -1.813780 15 1 0 -2.169418 -0.000225 1.513723 16 1 0 -3.451826 -0.000059 0.252250 17 1 0 -0.530316 -1.299677 -1.814082 18 8 0 -1.783010 1.144317 -0.174356 19 8 0 -1.783006 -1.144324 -0.174656 20 6 0 2.129929 0.687599 -0.712784 21 1 0 2.722441 1.247566 -1.432482 22 6 0 2.130058 -0.687271 -0.712898 23 1 0 2.722686 -1.246999 -1.432687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.685857 0.000000 3 H 3.773207 1.089591 0.000000 4 H 1.089593 3.773217 4.858754 0.000000 5 C 2.548566 1.521334 2.207876 3.526693 0.000000 6 H 3.302302 2.137224 2.489703 4.202758 1.095002 7 H 3.284028 2.149233 2.558556 4.207075 1.097265 8 C 1.521351 2.548542 3.526689 2.207870 1.556540 9 H 2.137256 3.302468 4.202944 2.489659 2.207273 10 H 2.149217 3.283796 4.206878 2.558570 2.185578 11 C 2.120948 2.898121 3.711235 2.591807 3.148356 12 C 3.761716 3.761964 4.236366 4.236050 3.424462 13 C 2.897964 2.121271 2.592133 3.711066 2.766318 14 H 2.502527 3.639539 4.445526 2.670206 4.086512 15 H 3.842360 3.842550 4.326687 4.326434 3.080307 16 H 4.773624 4.773885 5.142944 5.142597 4.492047 17 H 3.639373 2.502736 2.670435 4.445370 3.557092 18 O 2.924449 3.834187 4.578581 3.137068 3.609003 19 O 3.833985 2.924740 3.137439 4.578342 3.076144 20 C 1.428365 2.394355 3.366712 2.157444 2.919426 21 H 2.189889 3.390519 4.275690 2.482159 4.001173 22 C 2.394344 1.428349 2.157443 3.366703 2.526436 23 H 3.390513 2.189862 2.482137 4.275692 3.482281 6 7 8 9 10 6 H 0.000000 7 H 1.750578 0.000000 8 C 2.207283 2.185578 0.000000 9 H 2.359750 2.912107 1.095002 0.000000 10 H 2.912300 2.295323 1.097263 1.750588 0.000000 11 C 3.318634 4.216716 2.766288 2.754801 3.801041 12 C 2.841279 4.434489 3.424497 2.841532 4.434630 13 C 2.754546 3.801118 3.148419 3.318927 4.216727 14 H 4.370965 5.110090 3.557130 3.601788 4.488340 15 H 2.348144 3.946122 3.080353 2.348333 3.946338 16 H 3.814815 5.475330 4.492083 3.815058 5.475490 17 H 3.601489 4.488378 4.086519 4.371228 5.110000 18 O 3.437685 4.670670 3.076157 2.533510 4.069726 19 O 2.533231 4.069652 3.609048 3.437949 4.670752 20 C 3.853850 3.458017 2.526391 3.407079 2.966491 21 H 4.939808 4.474146 3.482240 4.302977 3.780125 22 C 3.407042 2.966762 2.919343 3.853915 3.457660 23 H 4.302954 3.780392 4.001085 4.939880 4.473744 11 12 13 14 15 11 C 0.000000 12 C 2.288154 0.000000 13 C 1.451881 2.288141 0.000000 14 H 1.083816 3.180848 2.224643 0.000000 15 H 2.941185 1.099433 2.941181 3.930575 0.000000 16 H 3.108087 1.097539 3.108061 3.807047 1.798856 17 H 2.224687 3.180885 1.083810 2.599719 3.930587 18 O 1.403204 1.421848 2.300383 2.069069 2.075789 19 O 2.300393 1.421860 1.403181 3.198552 2.075789 20 C 2.796208 4.693293 3.132957 2.943554 4.890278 21 H 3.462551 5.564169 3.951160 3.275511 5.845287 22 C 3.132954 4.693374 2.796381 3.498467 4.890334 23 H 3.951202 5.564302 3.462769 4.149105 5.845380 16 17 18 19 20 16 H 0.000000 17 H 3.807092 0.000000 18 O 2.067979 3.198601 0.000000 19 O 2.067982 2.069078 2.288642 0.000000 20 C 5.706151 3.498433 3.976127 4.353917 0.000000 21 H 6.520465 4.149035 4.678955 5.253791 1.087473 22 C 5.706243 2.943678 4.353946 3.976264 1.374870 23 H 6.520620 3.275708 5.253864 4.679151 2.147625 21 22 23 21 H 0.000000 22 C 2.147629 0.000000 23 H 2.494565 1.087474 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9344011 1.0363341 0.9689079 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9189718965 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000095 0.000000 0.000069 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.517164620 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.90D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.45D-02 3.95D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.34D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.99D-07 8.43D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.58D-10 2.47D-06. 59 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.31D-13 7.27D-08. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.51D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 394 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 -0.025093710 -0.005726920 -0.009773712 2 6 -0.025092657 0.005725571 -0.009772059 3 1 -0.000809362 0.000373620 -0.000181002 4 1 -0.000808550 -0.000373692 -0.000180745 5 6 0.000270519 0.000159023 0.001031345 6 1 0.000234369 0.000109209 0.000784788 7 1 0.000617835 -0.000170141 -0.000686430 8 6 0.000266088 -0.000158279 0.001028028 9 1 0.000233865 -0.000109542 0.000783836 10 1 0.000616753 0.000170963 -0.000686644 11 6 0.020526948 0.009078293 0.013231479 12 6 0.003166524 0.000000248 -0.001171563 13 6 0.020524608 -0.009079647 0.013226818 14 1 -0.000849390 -0.001134934 -0.000346411 15 1 0.000105373 -0.000000058 -0.000042983 16 1 0.000295876 -0.000000005 -0.000214912 17 1 -0.000850071 0.001135382 -0.000346861 18 8 0.003225474 -0.001036887 -0.001942736 19 8 0.003227039 0.001037991 -0.001943327 20 6 -0.001037942 -0.003792595 -0.002625592 21 1 0.001134865 0.000097713 0.001227296 22 6 -0.001039036 0.003792403 -0.002625578 23 1 0.001134583 -0.000097717 0.001226965 ------------------------------------------------------------------- Cartesian Forces: Max 0.025093710 RMS 0.006568662 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 = 0.000002383 at pt 27 Maximum DWI gradient std dev = 0.005653444 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 1.31760 # 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 1.106958 1.338784 0.055423 2 6 0 1.107249 -1.338811 0.055189 3 1 0 1.066908 -2.426377 -0.004311 4 1 0 1.066494 2.426363 -0.003788 5 6 0 0.810212 -0.778329 1.440020 6 1 0 -0.152982 -1.179162 1.772571 7 1 0 1.555827 -1.149502 2.154045 8 6 0 0.810240 0.777962 1.440206 9 1 0 -0.152852 1.178737 1.773119 10 1 0 1.556076 1.148937 2.154100 11 6 0 -0.644755 0.732407 -0.893936 12 6 0 -2.366879 -0.000076 0.431735 13 6 0 -0.644793 -0.732225 -0.894147 14 1 0 -0.536738 1.291425 -1.817708 15 1 0 -2.168552 -0.000226 1.513305 16 1 0 -3.449218 -0.000059 0.250325 17 1 0 -0.536683 -1.291057 -1.818015 18 8 0 -1.781204 1.143793 -0.175375 19 8 0 -1.781200 -1.143799 -0.175675 20 6 0 2.129062 0.684907 -0.714636 21 1 0 2.732478 1.248782 -1.422064 22 6 0 2.129190 -0.684579 -0.714751 23 1 0 2.732722 -1.248215 -1.422272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.677595 0.000000 3 H 3.765847 1.089939 0.000000 4 H 1.089941 3.765857 4.852740 0.000000 5 C 2.547025 1.523196 2.206365 3.524247 0.000000 6 H 3.297893 2.136135 2.490178 4.200284 1.094989 7 H 3.285919 2.154590 2.554986 4.205057 1.097061 8 C 1.523216 2.547001 3.524243 2.206357 1.556291 9 H 2.136169 3.298058 4.200467 2.490136 2.206481 10 H 2.154575 3.285691 4.204865 2.554994 2.186453 11 C 2.082661 2.874074 3.701235 2.567143 3.137930 12 C 3.741884 3.742133 4.227051 4.226740 3.422897 13 C 2.873917 2.082987 2.567465 3.701070 2.750909 14 H 2.492509 3.623338 4.436456 2.673713 4.087903 15 H 3.827184 3.827373 4.319441 4.319193 3.079586 16 H 4.752813 4.753075 5.132957 5.132616 4.490415 17 H 3.623174 2.492726 2.673944 4.436305 3.562556 18 O 2.903924 3.815710 4.570243 3.127909 3.608254 19 O 3.815506 2.904215 3.128273 4.570007 3.075623 20 C 1.437095 2.394194 3.363453 2.160330 2.919412 21 H 2.198496 3.394007 4.276790 2.484695 3.999476 22 C 2.394186 1.437077 2.160330 3.363444 2.528147 23 H 3.394003 2.198468 2.484675 4.276791 3.479878 6 7 8 9 10 6 H 0.000000 7 H 1.751123 0.000000 8 C 2.206490 2.186454 0.000000 9 H 2.357899 2.912968 1.094988 0.000000 10 H 2.913158 2.298439 1.097059 1.751134 0.000000 11 C 3.317559 4.204085 2.750873 2.748520 3.782549 12 C 2.844191 4.435668 3.422928 2.844437 4.435802 13 C 2.748275 3.782635 3.137991 3.317845 4.204094 14 H 4.375063 5.109969 3.562583 3.613047 4.491707 15 H 2.349389 3.949985 3.079630 2.349575 3.950195 16 H 3.817419 5.476846 4.490447 3.817655 5.476999 17 H 3.612762 4.491759 4.087914 4.375323 5.109883 18 O 3.441180 4.671315 3.075633 2.539564 4.069880 19 O 2.539292 4.069813 3.608296 3.441437 4.671392 20 C 3.855993 3.452968 2.528101 3.411734 2.961973 21 H 4.942316 4.463724 3.479836 4.305721 3.766011 22 C 3.411699 2.962244 2.919331 3.856055 3.452615 23 H 4.305703 3.766281 3.999388 4.942384 4.463325 11 12 13 14 15 11 C 0.000000 12 C 2.293392 0.000000 13 C 1.464632 2.293378 0.000000 14 H 1.085138 3.174490 2.227062 0.000000 15 H 2.941686 1.099603 2.941681 3.927700 0.000000 16 H 3.116224 1.097437 3.116196 3.798320 1.798673 17 H 2.227107 3.174527 1.085132 2.582482 3.927714 18 O 1.406089 1.421279 2.308139 2.065853 2.076164 19 O 2.308150 1.421292 1.406064 3.189871 2.076164 20 C 2.780011 4.690080 3.120058 2.948071 4.889030 21 H 3.457060 5.567733 3.950829 3.293346 5.847778 22 C 3.120052 4.690161 2.780186 3.496896 4.889086 23 H 3.950867 5.567865 3.457278 4.158787 5.847869 16 17 18 19 20 16 H 0.000000 17 H 3.798363 0.000000 18 O 2.066854 3.189920 0.000000 19 O 2.066858 2.065863 2.287592 0.000000 20 C 5.702415 3.496866 3.973860 4.350264 0.000000 21 H 6.524558 4.158722 4.683864 5.258443 1.087437 22 C 5.702506 2.948200 4.350293 3.973995 1.369486 23 H 6.524711 3.293547 5.258515 4.684058 2.145254 21 22 23 21 H 0.000000 22 C 2.145258 0.000000 23 H 2.496997 1.087438 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9388090 1.0408274 0.9726210 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 654.5560227190 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000131 0.000000 0.000102 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.521785062 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.85D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.45D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.32D-04 2.05D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.94D-07 8.40D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.51D-10 2.77D-06. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.22D-13 8.07D-08. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.63D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 393 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 -0.029438230 -0.006689171 -0.011506994 2 6 -0.029437484 0.006687871 -0.011505411 3 1 -0.000996502 0.000445775 -0.000233636 4 1 -0.000995638 -0.000445860 -0.000233373 5 6 0.000262940 0.000198819 0.001044229 6 1 0.000280763 0.000132039 0.000929893 7 1 0.000734032 -0.000219745 -0.000856771 8 6 0.000258308 -0.000197995 0.001040508 9 1 0.000280290 -0.000132381 0.000928903 10 1 0.000732897 0.000220639 -0.000857064 11 6 0.023928124 0.010260061 0.015410235 12 6 0.003878846 0.000000301 -0.001438771 13 6 0.023926284 -0.010262066 0.015405447 14 1 -0.000745404 -0.001253365 -0.000279109 15 1 0.000114119 -0.000000058 -0.000049703 16 1 0.000361700 0.000000012 -0.000273681 17 1 -0.000746179 0.001253878 -0.000279598 18 8 0.004067039 -0.001043203 -0.002115597 19 8 0.004068442 0.001044588 -0.002116484 20 6 -0.001599104 -0.004023131 -0.003013871 21 1 0.001332354 0.000148571 0.001507416 22 6 -0.001599733 0.004022987 -0.003013652 23 1 0.001332135 -0.000148566 0.001507084 ------------------------------------------------------------------- Cartesian Forces: Max 0.029438230 RMS 0.007667967 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 = 0.000002891 at pt 28 Maximum DWI gradient std dev = 0.004317249 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 1.58112 # 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 1.088768 1.334648 0.048305 2 6 0 1.089059 -1.334676 0.048071 3 1 0 1.059356 -2.423237 -0.006129 4 1 0 1.058947 2.423223 -0.005605 5 6 0 0.810352 -0.778198 1.440602 6 1 0 -0.150957 -1.178206 1.779468 7 1 0 1.561360 -1.151208 2.147638 8 6 0 0.810377 0.777830 1.440785 9 1 0 -0.150830 1.177779 1.780009 10 1 0 1.561601 1.150649 2.147691 11 6 0 -0.630019 0.738569 -0.884360 12 6 0 -2.364428 -0.000076 0.430828 13 6 0 -0.630058 -0.738389 -0.884574 14 1 0 -0.541297 1.283043 -1.820275 15 1 0 -2.167733 -0.000226 1.512898 16 1 0 -3.446480 -0.000059 0.248237 17 1 0 -0.541247 -1.282671 -1.820585 18 8 0 -1.779242 1.143347 -0.176323 19 8 0 -1.779237 -1.143353 -0.176623 20 6 0 2.127930 0.682485 -0.716451 21 1 0 2.742494 1.250219 -1.411026 22 6 0 2.128058 -0.682157 -0.716565 23 1 0 2.742736 -1.249652 -1.411236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.669324 0.000000 3 H 3.758394 1.090314 0.000000 4 H 1.090317 3.758403 4.846460 0.000000 5 C 2.545609 1.525283 2.204810 3.521705 0.000000 6 H 3.293673 2.135382 2.490646 4.197695 1.094967 7 H 3.287860 2.159840 2.551231 4.203026 1.096837 8 C 1.525303 2.545584 3.521702 2.204801 1.556028 9 H 2.135419 3.293837 4.197875 2.490605 2.205654 10 H 2.159826 3.287634 4.202838 2.551232 2.187418 11 C 2.044359 2.850088 3.690839 2.542219 3.127411 12 C 3.721878 3.722127 4.217219 4.216912 3.421161 13 C 2.849931 2.044688 2.542538 3.690679 2.735472 14 H 2.480194 3.605722 4.426028 2.674663 4.087662 15 H 3.812050 3.812240 4.311906 4.311662 3.078873 16 H 4.731795 4.732058 5.122406 5.122070 4.488635 17 H 3.605559 2.480419 2.674896 4.425881 3.566042 18 O 2.883147 3.797117 4.561483 3.118100 3.607322 19 O 3.796911 2.883438 3.118459 4.561250 3.074854 20 C 1.445692 2.394303 3.360345 2.162913 2.919329 21 H 2.207167 3.397719 4.277963 2.487062 3.997428 22 C 2.394296 1.445672 2.162915 3.360335 2.529613 23 H 3.397717 2.207138 2.487045 4.277962 3.476976 6 7 8 9 10 6 H 0.000000 7 H 1.751659 0.000000 8 C 2.205663 2.187419 0.000000 9 H 2.355985 2.913919 1.094966 0.000000 10 H 2.914105 2.301856 1.096834 1.751669 0.000000 11 C 3.316550 4.191230 2.735431 2.742516 3.763820 12 C 2.847152 4.436705 3.421189 2.847393 4.436833 13 C 2.742279 3.763913 3.127470 3.316830 4.191236 14 H 4.378157 5.107943 3.566059 3.622926 4.492712 15 H 2.350762 3.953959 3.078914 2.350945 3.954163 16 H 3.820100 5.478260 4.488665 3.820331 5.478405 17 H 3.622654 4.492776 4.087675 4.378415 5.107859 18 O 3.444712 4.671766 3.074861 2.545613 4.069684 19 O 2.545349 4.069625 3.607362 3.444963 4.671839 20 C 3.858123 3.447671 2.529566 3.416194 2.956892 21 H 4.944549 4.452642 3.476932 4.308048 3.750852 22 C 3.416161 2.957164 2.919248 3.858184 3.447320 23 H 4.308035 3.751124 3.997340 4.944613 4.452245 11 12 13 14 15 11 C 0.000000 12 C 2.298585 0.000000 13 C 1.476957 2.298571 0.000000 14 H 1.086398 3.168228 2.229260 0.000000 15 H 2.942318 1.099802 2.942312 3.924554 0.000000 16 H 3.124228 1.097349 3.124199 3.790142 1.798488 17 H 2.229307 3.168265 1.086392 2.565714 3.924569 18 O 1.409211 1.420736 2.315852 2.062668 2.076573 19 O 2.315863 1.420749 1.409185 3.181428 2.076572 20 C 2.763625 4.686515 3.107032 2.950232 4.887619 21 H 3.451523 5.571025 3.950421 3.309357 5.850067 22 C 3.107026 4.686596 2.763801 3.493658 4.887675 23 H 3.950456 5.571155 3.451740 4.167341 5.850158 16 17 18 19 20 16 H 0.000000 17 H 3.790184 0.000000 18 O 2.065747 3.181477 0.000000 19 O 2.065750 2.062678 2.286700 0.000000 20 C 5.698292 3.493631 3.971162 4.346384 0.000000 21 H 6.528380 4.167280 4.688498 5.262983 1.087403 22 C 5.698383 2.950367 4.346415 3.971296 1.364643 23 H 6.528532 3.309562 5.263055 4.688690 2.143332 21 22 23 21 H 0.000000 22 C 2.143336 0.000000 23 H 2.499872 1.087404 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9432962 1.0454754 0.9764049 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.2291574584 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000167 0.000000 0.000133 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527058251 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.78D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.43D-02 3.92D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.81D-07 7.92D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.39D-10 2.93D-06. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.09D-13 8.88D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.41D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 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 -0.033084617 -0.007501608 -0.012999035 2 6 -0.033084758 0.007500575 -0.012997859 3 1 -0.001193387 0.000514238 -0.000298592 4 1 -0.001192477 -0.000514323 -0.000298329 5 6 0.000201447 0.000237099 0.000958818 6 1 0.000325591 0.000151065 0.001063048 7 1 0.000839394 -0.000268910 -0.001034305 8 6 0.000196623 -0.000236188 0.000954776 9 1 0.000325140 -0.000151414 0.001062012 10 1 0.000838195 0.000269869 -0.001034642 11 6 0.026756638 0.010992835 0.017218180 12 6 0.004582747 0.000000324 -0.001700844 13 6 0.026755664 -0.010995550 0.017213600 14 1 -0.000548365 -0.001330236 -0.000154819 15 1 0.000123384 -0.000000052 -0.000056474 16 1 0.000425903 0.000000026 -0.000330457 17 1 -0.000549190 0.001330790 -0.000155306 18 8 0.004972435 -0.000975540 -0.002201359 19 8 0.004973694 0.000977145 -0.002202476 20 6 -0.002315311 -0.004022267 -0.003280159 21 1 0.001483424 0.000203349 0.001777150 22 6 -0.002315455 0.004022112 -0.003279756 23 1 0.001483277 -0.000203339 0.001776829 ------------------------------------------------------------------- Cartesian Forces: Max 0.033084758 RMS 0.008582577 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 = 0.000003139 at pt 28 Maximum DWI gradient std dev = 0.003433013 at pt 24 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 1.84464 # 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 1.070517 1.330505 0.041123 2 6 0 1.070808 -1.330534 0.040890 3 1 0 1.051244 -2.419959 -0.008223 4 1 0 1.050841 2.419945 -0.007696 5 6 0 0.810432 -0.778059 1.441061 6 1 0 -0.148841 -1.177233 1.786523 7 1 0 1.567010 -1.153058 2.140694 8 6 0 0.810455 0.777692 1.441242 9 1 0 -0.148717 1.176803 1.787058 10 1 0 1.567242 1.152505 2.140744 11 6 0 -0.615297 0.744445 -0.874824 12 6 0 -2.361836 -0.000076 0.429869 13 6 0 -0.615337 -0.744267 -0.875040 14 1 0 -0.543987 1.274962 -1.821542 15 1 0 -2.166927 -0.000226 1.512490 16 1 0 -3.443596 -0.000059 0.245994 17 1 0 -0.543942 -1.274586 -1.821855 18 8 0 -1.777091 1.142981 -0.177202 19 8 0 -1.777086 -1.142987 -0.177502 20 6 0 2.126486 0.680341 -0.718207 21 1 0 2.752392 1.251878 -1.399356 22 6 0 2.126614 -0.680013 -0.718321 23 1 0 2.752633 -1.251310 -1.399569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.661039 0.000000 3 H 3.750838 1.090707 0.000000 4 H 1.090710 3.750846 4.839903 0.000000 5 C 2.544310 1.527581 2.203236 3.519079 0.000000 6 H 3.289683 2.135013 2.491121 4.195015 1.094938 7 H 3.289801 2.164923 2.547331 4.200995 1.096595 8 C 1.527602 2.544285 3.519076 2.203225 1.555750 9 H 2.135052 3.289846 4.195192 2.491081 2.204805 10 H 2.164909 3.289577 4.200811 2.547326 2.188469 11 C 2.006090 2.826132 3.679920 2.516987 3.116736 12 C 3.701705 3.701954 4.206765 4.206462 3.419218 13 C 2.825975 2.006420 2.517302 3.679764 2.719978 14 H 2.465609 3.586757 4.414219 2.672919 4.085819 15 H 3.796948 3.797137 4.303986 4.303746 3.078115 16 H 4.710583 4.710846 5.111177 5.110845 4.486671 17 H 3.586596 2.465840 2.673155 4.414076 3.567561 18 O 2.862115 3.778408 4.552205 3.107502 3.606167 19 O 3.778201 2.862406 3.107855 4.551976 3.073787 20 C 1.454085 2.394640 3.357392 2.165192 2.919138 21 H 2.215821 3.401600 4.279198 2.489251 3.994974 22 C 2.394636 1.454064 2.165195 3.357382 2.530786 23 H 3.401600 2.215792 2.489239 4.279196 3.473512 6 7 8 9 10 6 H 0.000000 7 H 1.752189 0.000000 8 C 2.204813 2.188470 0.000000 9 H 2.354037 2.914966 1.094938 0.000000 10 H 2.915149 2.305562 1.096593 1.752199 0.000000 11 C 3.315599 4.178077 2.719933 2.736832 3.744816 12 C 2.850185 4.437580 3.419243 2.850421 4.437701 13 C 2.736603 3.744916 3.116793 3.315872 4.178079 14 H 4.380358 5.104008 3.567569 3.631510 4.491324 15 H 2.352256 3.958023 3.078154 2.352437 3.958221 16 H 3.822875 5.479549 4.486698 3.823102 5.479688 17 H 3.631251 4.491401 4.085834 4.380613 5.103927 18 O 3.448305 4.671985 3.073790 2.551678 4.069094 19 O 2.551421 4.069043 3.606203 3.448552 4.672053 20 C 3.860229 3.442046 2.530738 3.420435 2.951151 21 H 4.946470 4.440811 3.473467 4.309908 3.734537 22 C 3.420405 2.951422 2.919057 3.860288 3.441696 23 H 4.309899 3.734811 3.994886 4.946530 4.440416 11 12 13 14 15 11 C 0.000000 12 C 2.303678 0.000000 13 C 1.488712 2.303664 0.000000 14 H 1.087570 3.162142 2.231197 0.000000 15 H 2.943019 1.100026 2.943013 3.921200 0.000000 16 H 3.132059 1.097276 3.132030 3.782607 1.798303 17 H 2.231244 3.162179 1.087564 2.549548 3.921216 18 O 1.412541 1.420226 2.323436 2.059567 2.077006 19 O 2.323448 1.420239 1.412514 3.173306 2.077005 20 C 2.747001 4.682529 3.093816 2.949974 4.885957 21 H 3.445860 5.573937 3.949822 3.323385 5.852035 22 C 3.093809 4.682610 2.747177 3.488715 4.886013 23 H 3.949855 5.574067 3.446077 4.174664 5.852125 16 17 18 19 20 16 H 0.000000 17 H 3.782647 0.000000 18 O 2.064673 3.173354 0.000000 19 O 2.064677 2.059577 2.285968 0.000000 20 C 5.693719 3.488691 3.967951 4.342206 0.000000 21 H 6.531829 4.174607 4.692732 5.267301 1.087371 22 C 5.693810 2.950114 4.342238 3.968085 1.360355 23 H 6.531980 3.323594 5.267373 4.692924 2.141867 21 22 23 21 H 0.000000 22 C 2.141871 0.000000 23 H 2.503188 1.087373 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9478973 1.0503090 0.9802850 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.9469388472 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000201 0.000000 0.000160 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.532862831 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.70D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.38D-02 3.77D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.23D-04 1.62D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.62D-07 7.02D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.23D-10 2.95D-06. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.89D-13 8.47D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.06D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 392 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 -0.035961528 -0.008145404 -0.014202571 2 6 -0.035963186 0.008144875 -0.014202147 3 1 -0.001394888 0.000575570 -0.000373435 4 1 -0.001393928 -0.000575641 -0.000373169 5 6 0.000086954 0.000271530 0.000779838 6 1 0.000368256 0.000164932 0.001181602 7 1 0.000931354 -0.000314386 -0.001213251 8 6 0.000081970 -0.000270522 0.000775571 9 1 0.000367822 -0.000165284 0.001180511 10 1 0.000930080 0.000315396 -0.001213594 11 6 0.028967327 0.011277688 0.018630718 12 6 0.005264537 0.000000315 -0.001952776 13 6 0.028967629 -0.011281168 0.018626721 14 1 -0.000281921 -0.001366678 0.000004895 15 1 0.000134399 -0.000000042 -0.000064015 16 1 0.000487443 0.000000036 -0.000383515 17 1 -0.000282738 0.001367240 0.000004452 18 8 0.005930091 -0.000847238 -0.002207473 19 8 0.005931242 0.000848987 -0.002208753 20 6 -0.003167941 -0.003836740 -0.003423131 21 1 0.001582364 0.000258618 0.002028200 22 6 -0.003167633 0.003836533 -0.003422574 23 1 0.001582295 -0.000258617 0.002027898 ------------------------------------------------------------------- Cartesian Forces: Max 0.035963186 RMS 0.009299595 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 = 0.000003217 at pt 19 Maximum DWI gradient std dev = 0.002808961 at pt 24 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 2.10816 # 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 1.052236 1.326360 0.033894 2 6 0 1.052525 -1.326389 0.033661 3 1 0 1.042486 -2.416550 -0.010638 4 1 0 1.042089 2.416535 -0.010110 5 6 0 0.810439 -0.777913 1.441380 6 1 0 -0.146622 -1.176260 1.793765 7 1 0 1.572787 -1.155037 2.133165 8 6 0 0.810459 0.777547 1.441560 9 1 0 -0.146500 1.175828 1.794293 10 1 0 1.573012 1.154490 2.133213 11 6 0 -0.600601 0.749982 -0.865325 12 6 0 -2.359085 -0.000076 0.428851 13 6 0 -0.600640 -0.749805 -0.865543 14 1 0 -0.544811 1.267219 -1.821609 15 1 0 -2.166102 -0.000227 1.512066 16 1 0 -3.440550 -0.000059 0.243601 17 1 0 -0.544770 -1.266840 -1.821926 18 8 0 -1.774719 1.142696 -0.178011 19 8 0 -1.774713 -1.142701 -0.178312 20 6 0 2.124686 0.678468 -0.719889 21 1 0 2.762076 1.253750 -1.387047 22 6 0 2.124814 -0.678140 -0.720003 23 1 0 2.762317 -1.253182 -1.387261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.652749 0.000000 3 H 3.743188 1.091107 0.000000 4 H 1.091110 3.743194 4.833085 0.000000 5 C 2.543118 1.530067 2.201666 3.516388 0.000000 6 H 3.285957 2.135055 2.491619 4.192275 1.094906 7 H 3.291693 2.169781 2.543329 4.198975 1.096341 8 C 1.530090 2.543093 3.516385 2.201654 1.555460 9 H 2.135095 3.286119 4.192450 2.491579 2.203947 10 H 2.169767 3.291472 4.198795 2.543319 2.189597 11 C 1.967912 2.802199 3.668399 2.491430 3.105864 12 C 3.681377 3.681626 4.195615 4.195316 3.417035 13 C 2.802044 1.968241 2.491739 3.668247 2.704409 14 H 2.448867 3.566555 4.401055 2.668466 4.082447 15 H 3.781868 3.782057 4.295612 4.295375 3.077270 16 H 4.689189 4.689452 5.099184 5.098858 4.484489 17 H 3.566397 2.449102 2.668703 4.400915 3.567185 18 O 2.840829 3.759587 4.542344 3.096008 3.604748 19 O 3.759380 2.841118 3.096355 4.542117 3.072374 20 C 1.462225 2.395165 3.354598 2.167183 2.918797 21 H 2.224387 3.405596 4.280490 2.491261 3.992060 22 C 2.395163 1.462203 2.167188 3.354588 2.531623 23 H 3.405598 2.224357 2.491252 4.280486 3.469427 6 7 8 9 10 6 H 0.000000 7 H 1.752715 0.000000 8 C 2.203954 2.189599 0.000000 9 H 2.352088 2.916113 1.094906 0.000000 10 H 2.916292 2.309527 1.096338 1.752725 0.000000 11 C 3.314704 4.164572 2.704361 2.731505 3.725514 12 C 2.853313 4.438270 3.417058 2.853544 4.438385 13 C 2.731284 3.725620 3.105918 3.314971 4.164570 14 H 4.381789 5.098214 3.567185 3.638922 4.487594 15 H 2.353871 3.962152 3.077307 2.354050 3.962344 16 H 3.825758 5.480692 4.484513 3.825980 5.480824 17 H 3.638673 4.487682 4.082463 4.382041 5.098134 18 O 3.451979 4.671928 3.072375 2.557768 4.068071 19 O 2.557517 4.068026 3.604782 3.452220 4.671991 20 C 3.862293 3.436022 2.531575 3.424436 2.944679 21 H 4.948033 4.428154 3.469379 4.311242 3.716982 22 C 3.424408 2.944950 2.918717 3.862350 3.435675 23 H 4.311237 3.717259 3.991972 4.948090 4.427761 11 12 13 14 15 11 C 0.000000 12 C 2.308624 0.000000 13 C 1.499788 2.308610 0.000000 14 H 1.088635 3.156295 2.232839 0.000000 15 H 2.943739 1.100272 2.943733 3.917703 0.000000 16 H 3.139680 1.097217 3.139651 3.775764 1.798117 17 H 2.232885 3.156331 1.088630 2.534060 3.917720 18 O 1.416043 1.419751 2.330820 2.056598 2.077454 19 O 2.330831 1.419764 1.416016 3.165565 2.077453 20 C 2.730102 4.678058 3.080354 2.947309 4.883965 21 H 3.439996 5.576366 3.948931 3.335345 5.853568 22 C 3.080348 4.678140 2.730278 3.482077 4.884021 23 H 3.948963 5.576496 3.440212 4.180692 5.853659 16 17 18 19 20 16 H 0.000000 17 H 3.775802 0.000000 18 O 2.063647 3.165612 0.000000 19 O 2.063651 2.056608 2.285397 0.000000 20 C 5.688635 3.482055 3.964152 4.337658 0.000000 21 H 6.534801 4.180637 4.696447 5.271288 1.087343 22 C 5.688727 2.947454 4.337691 3.964286 1.356608 23 H 6.534952 3.335558 5.271358 4.696638 2.140848 21 22 23 21 H 0.000000 22 C 2.140852 0.000000 23 H 2.506932 1.087344 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9526369 1.0553550 0.9842844 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.7166137243 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000232 0.000000 0.000183 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.539073784 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.62D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.33D-02 3.55D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.18D-04 1.51D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.39D-07 5.93D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.04D-10 3.01D-06. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.63D-13 7.94D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.65D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 391 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 -0.038043657 -0.008605567 -0.015081026 2 6 -0.038047474 0.008605787 -0.015081697 3 1 -0.001593499 0.000626333 -0.000453754 4 1 -0.001592476 -0.000626370 -0.000453475 5 6 -0.000073528 0.000299747 0.000519286 6 1 0.000408262 0.000172730 0.001283228 7 1 0.001007663 -0.000353071 -0.001387133 8 6 -0.000078621 -0.000298631 0.000514907 9 1 0.000407837 -0.000173081 0.001282074 10 1 0.001006306 0.000354115 -0.001387440 11 6 0.030545161 0.011154780 0.019636693 12 6 0.005912774 0.000000272 -0.002190565 13 6 0.030547175 -0.011159083 0.019633670 14 1 0.000025139 -0.001368593 0.000178088 15 1 0.000147681 -0.000000028 -0.000072602 16 1 0.000545396 0.000000041 -0.000431995 17 1 0.000024392 0.001369127 0.000177734 18 8 0.006923645 -0.000674833 -0.002143763 19 8 0.006924744 0.000676632 -0.002145131 20 6 -0.004126456 -0.003522949 -0.003452665 21 1 0.001627669 0.000310990 0.002253916 22 6 -0.004125801 0.003522660 -0.003451994 23 1 0.001627669 -0.000311007 0.002253642 ------------------------------------------------------------------- Cartesian Forces: Max 0.038047474 RMS 0.009816697 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 = 0.000003218 at pt 19 Maximum DWI gradient std dev = 0.002369920 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 2.37167 # 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 1.033953 1.322223 0.026644 2 6 0 1.034240 -1.322251 0.026410 3 1 0 1.033022 -2.413027 -0.013402 4 1 0 1.032631 2.413013 -0.012872 5 6 0 0.810361 -0.777763 1.441547 6 1 0 -0.144285 -1.175303 1.801211 7 1 0 1.578698 -1.157125 2.125016 8 6 0 0.810379 0.777397 1.441725 9 1 0 -0.144165 1.174869 1.801732 10 1 0 1.578915 1.156584 2.125063 11 6 0 -0.585946 0.755141 -0.855869 12 6 0 -2.356158 -0.000075 0.427769 13 6 0 -0.585983 -0.754966 -0.856088 14 1 0 -0.543830 1.259820 -1.820607 15 1 0 -2.165232 -0.000227 1.511614 16 1 0 -3.437325 -0.000059 0.241052 17 1 0 -0.543793 -1.259439 -1.820925 18 8 0 -1.772096 1.142490 -0.178751 19 8 0 -1.772089 -1.142494 -0.179053 20 6 0 2.122492 0.676848 -0.721488 21 1 0 2.771458 1.255825 -1.374089 22 6 0 2.122621 -0.676521 -0.721601 23 1 0 2.771700 -1.255258 -1.374304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.644474 0.000000 3 H 3.735465 1.091503 0.000000 4 H 1.091506 3.735471 4.826040 0.000000 5 C 2.542024 1.532711 2.200124 3.513657 0.000000 6 H 3.282525 2.135517 2.492154 4.189515 1.094872 7 H 3.293490 2.174362 2.539269 4.196980 1.096078 8 C 1.532734 2.541997 3.513655 2.200111 1.555159 9 H 2.135559 3.282685 4.189688 2.492115 2.203094 10 H 2.174346 3.293272 4.196803 2.539253 2.190791 11 C 1.929892 2.778304 3.656240 2.465558 3.094768 12 C 3.660905 3.661152 4.183719 4.183426 3.414584 13 C 2.778151 1.930217 2.465860 3.656093 2.688759 14 H 2.430149 3.545260 4.386600 2.661388 4.077649 15 H 3.766802 3.766989 4.286737 4.286504 3.076301 16 H 4.667625 4.667885 5.086371 5.086049 4.482058 17 H 3.545105 2.430387 2.661626 4.386464 3.565034 18 O 2.819290 3.740663 4.531857 3.083543 3.603029 19 O 3.740457 2.819576 3.083885 4.531633 3.070573 20 C 1.470078 2.395839 3.351964 2.168917 2.918271 21 H 2.232798 3.409663 4.281834 2.493093 3.988633 22 C 2.395839 1.470055 2.168923 3.351953 2.532092 23 H 3.409667 2.232769 2.493087 4.281830 3.464661 6 7 8 9 10 6 H 0.000000 7 H 1.753240 0.000000 8 C 2.203100 2.190793 0.000000 9 H 2.350172 2.917356 1.094872 0.000000 10 H 2.917532 2.313708 1.096076 1.753249 0.000000 11 C 3.313873 4.150677 2.688709 2.726571 3.705905 12 C 2.856551 4.438750 3.414604 2.856778 4.438858 13 C 2.726356 3.706016 3.094819 3.314133 4.150671 14 H 4.382582 5.090647 3.565027 3.645310 4.481630 15 H 2.355610 3.966319 3.076336 2.355787 3.966506 16 H 3.828761 5.481661 4.482079 3.828979 5.481786 17 H 3.645073 4.481728 4.077666 4.382831 5.090567 18 O 3.455746 4.671551 3.070571 2.563888 4.066575 19 O 2.563643 4.066537 3.603060 3.455983 4.671610 20 C 3.864292 3.429541 2.532043 3.428178 2.937426 21 H 4.949189 4.414605 3.464611 4.311989 3.698117 22 C 3.428152 2.937697 2.918190 3.864347 3.429196 23 H 4.311990 3.698395 3.988544 4.949242 4.414214 11 12 13 14 15 11 C 0.000000 12 C 2.313381 0.000000 13 C 1.510107 2.313367 0.000000 14 H 1.089584 3.150724 2.234153 0.000000 15 H 2.944436 1.100533 2.944431 3.914124 0.000000 16 H 3.147050 1.097172 3.147022 3.769622 1.797928 17 H 2.234198 3.150760 1.089580 2.519259 3.914141 18 O 1.419676 1.419313 2.337945 2.053800 2.077906 19 O 2.337955 1.419327 1.419649 3.158233 2.077905 20 C 2.712900 4.673042 3.066602 2.942311 4.881573 21 H 3.433860 5.578210 3.947660 3.345224 5.854559 22 C 3.066597 4.673124 2.713075 3.473786 4.881630 23 H 3.947690 5.578340 3.434076 4.185396 5.854650 16 17 18 19 20 16 H 0.000000 17 H 3.769657 0.000000 18 O 2.062678 3.158279 0.000000 19 O 2.062682 2.053810 2.284984 0.000000 20 C 5.682979 3.473765 3.959697 4.332668 0.000000 21 H 6.537194 4.185344 4.699527 5.274834 1.087317 22 C 5.683071 2.942460 4.332702 3.959831 1.353369 23 H 6.537346 3.345441 5.274905 4.699719 2.140251 21 22 23 21 H 0.000000 22 C 2.140255 0.000000 23 H 2.511083 1.087319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9575301 1.0606375 0.9884246 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 657.5444034110 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000259 0.000000 0.000202 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.545566481 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.53D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-02 3.28D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.12D-04 1.57D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.16D-07 5.41D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.84D-10 3.26D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.34D-13 7.42D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.29D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 389 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 -0.039329540 -0.008868826 -0.015607004 2 6 -0.039336142 0.008870041 -0.015609085 3 1 -0.001780349 0.000663390 -0.000534060 4 1 -0.001779238 -0.000663368 -0.000533754 5 6 -0.000269498 0.000319431 0.000194172 6 1 0.000445274 0.000174087 0.001366021 7 1 0.001066560 -0.000382342 -0.001549324 8 6 -0.000274629 -0.000318199 0.000189807 9 1 0.000444853 -0.000174433 0.001364799 10 1 0.001065115 0.000383403 -0.001549549 11 6 0.031487537 0.010681935 0.020229396 12 6 0.006517775 0.000000194 -0.002410762 13 6 0.031491701 -0.010687114 0.020227730 14 1 0.000343921 -0.001344225 0.000345607 15 1 0.000163148 -0.000000011 -0.000082385 16 1 0.000599147 0.000000038 -0.000475602 17 1 0.000343305 0.001344694 0.000345383 18 8 0.007933114 -0.000475542 -0.002020352 19 8 0.007934237 0.000477286 -0.002021725 20 6 -0.005154474 -0.003133620 -0.003383671 21 1 0.001620889 0.000357371 0.002448765 22 6 -0.005153646 0.003133230 -0.003382932 23 1 0.001620939 -0.000357419 0.002448524 ------------------------------------------------------------------- Cartesian Forces: Max 0.039336142 RMS 0.010136057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003213 at pt 19 Maximum DWI gradient std dev = 0.002083421 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 2.63519 # 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 1.015694 1.318110 0.019407 2 6 0 1.015977 -1.318137 0.019172 3 1 0 1.022814 -2.409417 -0.016528 4 1 0 1.022429 2.409403 -0.015996 5 6 0 0.810188 -0.777609 1.441549 6 1 0 -0.141814 -1.174380 1.808880 7 1 0 1.584744 -1.159295 2.116221 8 6 0 0.810204 0.777244 1.441725 9 1 0 -0.141696 1.173945 1.809394 10 1 0 1.584953 1.158760 2.116267 11 6 0 -0.571350 0.759893 -0.846468 12 6 0 -2.353033 -0.000075 0.426616 13 6 0 -0.571385 -0.759721 -0.846687 14 1 0 -0.541148 1.252740 -1.818679 15 1 0 -2.164293 -0.000227 1.511121 16 1 0 -3.433896 -0.000058 0.238340 17 1 0 -0.541114 -1.252356 -1.818998 18 8 0 -1.769187 1.142360 -0.179421 19 8 0 -1.769180 -1.142364 -0.179723 20 6 0 2.119867 0.675459 -0.722996 21 1 0 2.780456 1.258090 -1.360469 22 6 0 2.119996 -0.675132 -0.723109 23 1 0 2.780698 -1.257523 -1.360686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.636248 0.000000 3 H 3.727708 1.091885 0.000000 4 H 1.091888 3.727712 4.818821 0.000000 5 C 2.541015 1.535473 2.198635 3.510916 0.000000 6 H 3.279412 2.136399 2.492747 4.186782 1.094837 7 H 3.295146 2.178610 2.535190 4.195016 1.095812 8 C 1.535496 2.540988 3.510913 2.198621 1.554852 9 H 2.136443 3.279570 4.186951 2.492709 2.202261 10 H 2.178593 3.294930 4.194843 2.535170 2.192038 11 C 1.892103 2.754478 3.643444 2.439406 3.083437 12 C 3.640296 3.640540 4.171049 4.170760 3.411835 13 C 2.754328 1.892422 2.439699 3.643301 2.673030 14 H 2.409687 3.523031 4.370941 2.651850 4.071549 15 H 3.751738 3.751922 4.277331 4.277102 3.075175 16 H 4.645896 4.646153 5.072695 5.072379 4.479347 17 H 3.522880 2.409924 2.652086 4.370809 3.561260 18 O 2.797496 3.721643 4.520722 3.070053 3.600972 19 O 3.721439 2.797777 3.070389 4.520502 3.068340 20 C 1.477620 2.396626 3.349490 2.170433 2.917519 21 H 2.240993 3.413758 4.283234 2.494752 3.984637 22 C 2.396628 1.477598 2.170440 3.349480 2.532162 23 H 3.413764 2.240965 2.494750 4.283229 3.459154 6 7 8 9 10 6 H 0.000000 7 H 1.753764 0.000000 8 C 2.202266 2.192040 0.000000 9 H 2.348325 2.918690 1.094836 0.000000 10 H 2.918862 2.318055 1.095810 1.753773 0.000000 11 C 3.313123 4.136370 2.672979 2.722067 3.685992 12 C 2.859919 4.438992 3.411853 2.860142 4.439094 13 C 2.721858 3.686106 3.083484 3.313377 4.136358 14 H 4.382872 5.081415 3.561247 3.650847 4.473582 15 H 2.357482 3.970500 3.075209 2.357656 3.970680 16 H 3.831897 5.482428 4.479366 3.832111 5.482547 17 H 3.650619 4.473688 4.071566 4.383116 5.081334 18 O 3.459620 4.670808 3.068335 2.570041 4.064567 19 O 2.569803 4.064537 3.601001 3.459852 4.670862 20 C 3.866200 3.422548 2.532112 3.431641 2.929356 21 H 4.949883 4.400097 3.459103 4.312087 3.677878 22 C 3.431618 2.929625 2.917440 3.866253 3.422205 23 H 4.312092 3.678157 3.984548 4.949933 4.399708 11 12 13 14 15 11 C 0.000000 12 C 2.317907 0.000000 13 C 1.519614 2.317894 0.000000 14 H 1.090415 3.145445 2.235102 0.000000 15 H 2.945077 1.100806 2.945072 3.910510 0.000000 16 H 3.154125 1.097138 3.154099 3.764149 1.797738 17 H 2.235146 3.145479 1.090410 2.505097 3.910528 18 O 1.423392 1.418914 2.344757 2.051201 2.078352 19 O 2.344766 1.418927 1.423366 3.151311 2.078351 20 C 2.695370 4.667418 3.052520 2.935094 4.878715 21 H 3.427390 5.579370 3.945931 3.353065 5.854907 22 C 3.052516 4.667500 2.695544 3.463907 4.878772 23 H 3.945961 5.579500 3.427603 4.188776 5.854998 16 17 18 19 20 16 H 0.000000 17 H 3.764183 0.000000 18 O 2.061771 3.151355 0.000000 19 O 2.061775 2.051211 2.284724 0.000000 20 C 5.676687 3.463887 3.954517 4.327160 0.000000 21 H 6.538907 4.188725 4.701863 5.277834 1.087294 22 C 5.676779 2.935246 4.327195 3.954651 1.350591 23 H 6.539058 3.353284 5.277904 4.702056 2.140039 21 22 23 21 H 0.000000 22 C 2.140042 0.000000 23 H 2.515612 1.087295 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9625842 1.0661808 0.9927274 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.4359372049 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000282 0.000000 0.000218 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.552217344 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.45D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-02 2.97D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.07D-04 1.64D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D-07 5.65D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.63D-10 3.33D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.04D-13 7.46D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.01D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 389 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 -0.039823389 -0.008922422 -0.015759975 2 6 -0.039833357 0.008924864 -0.015763734 3 1 -0.001946067 0.000683960 -0.000608504 4 1 -0.001944837 -0.000683854 -0.000608152 5 6 -0.000488508 0.000328473 -0.000175332 6 1 0.000478938 0.000169041 0.001428474 7 1 0.001106727 -0.000400136 -0.001693354 8 6 -0.000493586 -0.000327110 -0.000179539 9 1 0.000478513 -0.000169376 0.001427179 10 1 0.001105194 0.000401191 -0.001693451 11 6 0.031790537 0.009919301 0.020400298 12 6 0.007070764 0.000000077 -0.002610177 13 6 0.031797252 -0.009925391 0.020400333 14 1 0.000648805 -0.001301919 0.000492537 15 1 0.000180334 0.000000008 -0.000093275 16 1 0.000648154 0.000000028 -0.000514307 17 1 0.000648373 0.001302288 0.000492480 18 8 0.008935635 -0.000265491 -0.001846534 19 8 0.008936878 0.000267056 -0.001847820 20 6 -0.006214050 -0.002711212 -0.003231688 21 1 0.001565448 0.000394991 0.002607842 22 6 -0.006213278 0.002710717 -0.003230938 23 1 0.001565522 -0.000395084 0.002607637 ------------------------------------------------------------------- Cartesian Forces: Max 0.039833357 RMS 0.010259909 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 = 0.000003248 at pt 19 Maximum DWI gradient std dev = 0.001890634 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.89870 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997484 1.314044 0.012225 2 6 0 0.997761 -1.314069 0.011987 3 1 0 1.011835 -2.405754 -0.020014 4 1 0 1.011457 2.405741 -0.019481 5 6 0 0.809913 -0.777454 1.441375 6 1 0 -0.139188 -1.173508 1.816793 7 1 0 1.590931 -1.161519 2.106754 8 6 0 0.809927 0.777089 1.441549 9 1 0 -0.139073 1.173071 1.817300 10 1 0 1.591131 1.160990 2.106800 11 6 0 -0.556836 0.764218 -0.837141 12 6 0 -2.349686 -0.000075 0.425383 13 6 0 -0.556868 -0.764049 -0.837360 14 1 0 -0.536901 1.245928 -1.815977 15 1 0 -2.163262 -0.000227 1.510571 16 1 0 -3.430234 -0.000058 0.235443 17 1 0 -0.536869 -1.245542 -1.816296 18 8 0 -1.765953 1.142303 -0.180021 19 8 0 -1.765946 -1.142306 -0.180323 20 6 0 2.116768 0.674276 -0.724409 21 1 0 2.788996 1.260526 -1.346164 22 6 0 2.116897 -0.673949 -0.724522 23 1 0 2.789239 -1.259960 -1.346382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.628113 0.000000 3 H 3.719965 1.092244 0.000000 4 H 1.092247 3.719969 4.811495 0.000000 5 C 2.540082 1.538309 2.197224 3.508197 0.000000 6 H 3.276645 2.137694 2.493420 4.184126 1.094802 7 H 3.296611 2.182469 2.531129 4.193091 1.095547 8 C 1.538332 2.540054 3.508194 2.197209 1.554543 9 H 2.137740 3.276799 4.184292 2.493383 2.201463 10 H 2.182450 3.296399 4.192920 2.531105 2.193321 11 C 1.854627 2.730764 3.630034 2.413029 3.071872 12 C 3.619551 3.619790 4.157582 4.157299 3.408757 13 C 2.730617 1.854935 2.413312 3.629895 2.657236 14 H 2.387739 3.500032 4.354175 2.640071 4.064274 15 H 3.736664 3.736844 4.267375 4.267151 3.073864 16 H 4.624000 4.624252 5.058123 5.057814 4.476323 17 H 3.499886 2.387971 2.640303 4.354047 3.556030 18 O 2.775435 3.702533 4.508927 3.055496 3.598539 19 O 3.702334 2.775710 3.055825 4.508712 3.065628 20 C 1.484833 2.397493 3.347183 2.171775 2.916506 21 H 2.248911 3.417842 4.284692 2.496247 3.980014 22 C 2.397498 1.484812 2.171783 3.347173 2.531804 23 H 3.417849 2.248885 2.496249 4.284686 3.452844 6 7 8 9 10 6 H 0.000000 7 H 1.754290 0.000000 8 C 2.201467 2.193324 0.000000 9 H 2.346579 2.920104 1.094802 0.000000 10 H 2.920272 2.322510 1.095545 1.754298 0.000000 11 C 3.312489 4.121637 2.657186 2.718041 3.665785 12 C 2.863436 4.438966 3.408772 2.863654 4.439062 13 C 2.717837 3.665901 3.071915 3.312734 4.121620 14 H 4.382792 5.070630 3.556013 3.655718 4.463621 15 H 2.359499 3.974670 3.073896 2.359672 3.974843 16 H 3.835184 5.482964 4.476339 3.835394 5.483076 17 H 3.655499 4.463733 4.064290 4.383030 5.070548 18 O 3.463613 4.669648 3.065620 2.576233 4.062009 19 O 2.576003 4.061984 3.598565 3.463840 4.669697 20 C 3.867990 3.414986 2.531754 3.434807 2.920433 21 H 4.950059 4.384554 3.452792 4.311467 3.656193 22 C 3.434787 2.920700 2.916427 3.868041 3.414646 23 H 4.311477 3.656471 3.979925 4.950104 4.384167 11 12 13 14 15 11 C 0.000000 12 C 2.322158 0.000000 13 C 1.528268 2.322148 0.000000 14 H 1.091128 3.140446 2.235643 0.000000 15 H 2.945629 1.101085 2.945625 3.906900 0.000000 16 H 3.160850 1.097115 3.160826 3.759280 1.797546 17 H 2.235683 3.140480 1.091124 2.491470 3.906918 18 O 1.427137 1.418551 2.351205 2.048819 2.078781 19 O 2.351211 1.418564 1.427111 3.144770 2.078781 20 C 2.677491 4.661114 3.038069 2.925793 4.875320 21 H 3.420529 5.579744 3.943678 3.358948 5.854511 22 C 3.038068 4.661196 2.677661 3.452513 4.875377 23 H 3.943709 5.579875 3.420739 4.190847 5.854602 16 17 18 19 20 16 H 0.000000 17 H 3.759312 0.000000 18 O 2.060930 3.144814 0.000000 19 O 2.060933 2.048828 2.284610 0.000000 20 C 5.669681 3.452493 3.948536 4.321050 0.000000 21 H 6.539831 4.190797 4.703343 5.280179 1.087272 22 C 5.669773 2.925947 4.321086 3.948669 1.348225 23 H 6.539982 3.359169 5.280250 4.703535 2.140172 21 22 23 21 H 0.000000 22 C 2.140175 0.000000 23 H 2.520486 1.087273 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9677998 1.0720114 0.9972169 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 659.3967827425 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000300 0.000000 0.000230 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.558902505 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.17D-02 2.62D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.02D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.74D-07 6.06D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.43D-10 3.19D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.75D-13 7.09D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.79D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 389 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 -0.039523389 -0.008753545 -0.015523533 2 6 -0.039537200 0.008757419 -0.015529167 3 1 -0.002081317 0.000685686 -0.000671337 4 1 -0.002079933 -0.000685472 -0.000670918 5 6 -0.000717080 0.000325198 -0.000567230 6 1 0.000508809 0.000157900 0.001469168 7 1 0.001127132 -0.000404868 -0.001812912 8 6 -0.000721993 -0.000323687 -0.000571122 9 1 0.000508372 -0.000158219 0.001467791 10 1 0.001125517 0.000405896 -0.001812832 11 6 0.031440938 0.008921256 0.020135814 12 6 0.007562642 -0.000000082 -0.002785304 13 6 0.031450508 -0.008928256 0.020137824 14 1 0.000918896 -0.001248456 0.000607966 15 1 0.000198575 0.000000029 -0.000105054 16 1 0.000691787 0.000000008 -0.000548068 17 1 0.000918692 0.001248692 0.000608105 18 8 0.009905258 -0.000058822 -0.001630311 19 8 0.009906729 0.000060073 -0.001631407 20 6 -0.007267464 -0.002286273 -0.003010383 21 1 0.001465743 0.000421299 0.002726385 22 6 -0.007267025 0.002285680 -0.003009690 23 1 0.001465801 -0.000421455 0.002726216 ------------------------------------------------------------------- Cartesian Forces: Max 0.039537200 RMS 0.010188108 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= -0.0011919294 Current lowest Hessian eigenvalue = 0.0003230976 Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003343 at pt 19 Maximum DWI gradient std dev = 0.001785637 at pt 71 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.16222 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979344 1.310052 0.005143 2 6 0 0.979615 -1.310076 0.004902 3 1 0 1.000063 -2.402077 -0.023851 4 1 0 0.999693 2.402066 -0.023315 5 6 0 0.809529 -0.777301 1.441016 6 1 0 -0.136380 -1.172704 1.824980 7 1 0 1.597267 -1.163765 2.096582 8 6 0 0.809540 0.776937 1.441188 9 1 0 -0.136268 1.172265 1.825479 10 1 0 1.597458 1.163241 2.096629 11 6 0 -0.542437 0.768097 -0.827916 12 6 0 -2.346080 -0.000075 0.424057 13 6 0 -0.542463 -0.767931 -0.828133 14 1 0 -0.531231 1.239312 -1.812652 15 1 0 -2.162113 -0.000226 1.509951 16 1 0 -3.426299 -0.000058 0.232335 17 1 0 -0.531199 -1.238926 -1.812970 18 8 0 -1.762348 1.142316 -0.180546 19 8 0 -1.762340 -1.142318 -0.180849 20 6 0 2.113144 0.673273 -0.725723 21 1 0 2.797009 1.263116 -1.331136 22 6 0 2.113273 -0.672946 -0.725836 23 1 0 2.797251 -1.262551 -1.331354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.620128 0.000000 3 H 3.712300 1.092571 0.000000 4 H 1.092574 3.712303 4.804143 0.000000 5 C 2.539215 1.541169 2.195914 3.505539 0.000000 6 H 3.274252 2.139392 2.494201 4.181607 1.094768 7 H 3.297836 2.185870 2.527115 4.191206 1.095287 8 C 1.541191 2.539186 3.505534 2.195898 1.554238 9 H 2.139439 3.274402 4.181769 2.494165 2.200716 10 H 2.185848 3.297628 4.191040 2.527088 2.194622 11 C 1.817559 2.707218 3.616051 2.386504 3.060084 12 C 3.598662 3.598894 4.143296 4.143021 3.405312 13 C 2.707076 1.817853 2.386773 3.615917 2.641402 14 H 2.364576 3.476426 4.336402 2.626300 4.055949 15 H 3.721563 3.721738 4.256852 4.256634 3.072337 16 H 4.601923 4.602168 5.042619 5.042317 4.472947 17 H 3.476286 2.364800 2.626524 4.336279 3.549518 18 O 2.753088 3.683337 4.496463 3.039829 3.595684 19 O 3.683144 2.753355 3.040150 4.496254 3.062384 20 C 1.491695 2.398411 3.345049 2.172987 2.915191 21 H 2.256490 3.421876 4.286216 2.497587 3.974695 22 C 2.398418 1.491675 2.172997 3.345040 2.530985 23 H 3.421885 2.256467 2.497593 4.286210 3.445656 6 7 8 9 10 6 H 0.000000 7 H 1.754817 0.000000 8 C 2.200719 2.194626 0.000000 9 H 2.344969 2.921588 1.094768 0.000000 10 H 2.921751 2.327007 1.095285 1.754825 0.000000 11 C 3.312015 4.106472 2.641354 2.714559 3.645305 12 C 2.867126 4.438637 3.405325 2.867339 4.438727 13 C 2.714360 3.645420 3.060122 3.312252 4.106449 14 H 4.382476 5.058399 3.549497 3.660122 4.451919 15 H 2.361682 3.978807 3.072367 2.361852 3.978973 16 H 3.838643 5.483233 4.472961 3.838848 5.483338 17 H 3.659911 4.452035 4.055962 4.382707 5.058315 18 O 3.467740 4.668012 3.062373 2.582474 4.058850 19 O 2.582251 4.058832 3.595708 3.467962 4.668057 20 C 3.869635 3.406794 2.530935 3.437656 2.910614 21 H 4.949652 4.367881 3.445603 4.310056 3.632969 22 C 3.437639 2.910878 2.915111 3.869683 3.406458 23 H 4.310071 3.633245 3.974607 4.949693 4.367498 11 12 13 14 15 11 C 0.000000 12 C 2.326081 0.000000 13 C 1.536028 2.326073 0.000000 14 H 1.091730 3.135702 2.235717 0.000000 15 H 2.946064 1.101367 2.946060 3.903322 0.000000 16 H 3.167152 1.097101 3.167133 3.754921 1.797350 17 H 2.235755 3.135735 1.091727 2.478238 3.903340 18 O 1.430842 1.418219 2.357229 2.046662 2.079181 19 O 2.357232 1.418232 1.430818 3.138563 2.079182 20 C 2.659238 4.654038 3.023211 2.914538 4.871311 21 H 3.413235 5.579221 3.940842 3.362976 5.853264 22 C 3.023214 4.654121 2.659403 3.439667 4.871368 23 H 3.940875 5.579352 3.413440 4.191630 5.853356 16 17 18 19 20 16 H 0.000000 17 H 3.754953 0.000000 18 O 2.060151 3.138606 0.000000 19 O 2.060155 2.046670 2.284634 0.000000 20 C 5.661862 3.439645 3.941656 4.314237 0.000000 21 H 6.539848 4.191581 4.703847 5.281755 1.087249 22 C 5.661955 2.914692 4.314273 3.941789 1.346219 23 H 6.539999 3.363197 5.281826 4.704040 2.140609 21 22 23 21 H 0.000000 22 C 2.140612 0.000000 23 H 2.525667 1.087250 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9731722 1.0781624 1.0019221 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4330385287 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.77D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000315 0.000000 0.000240 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.565495719 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-02 2.69D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.78D-05 1.78D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.57D-07 6.24D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.22D-10 2.91D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.45D-13 6.13D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.58D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 388 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 -0.038417898 -0.008349428 -0.014883664 2 6 -0.038435839 0.008354877 -0.014891264 3 1 -0.002176860 0.000666577 -0.000717040 4 1 -0.002175287 -0.000666232 -0.000716533 5 6 -0.000940916 0.000308560 -0.000958331 6 1 0.000534207 0.000141112 0.001486306 7 1 0.001126903 -0.000395301 -0.001901474 8 6 -0.000945531 -0.000306883 -0.000961738 9 1 0.000533746 -0.000141407 0.001484838 10 1 0.001125215 0.000396280 -0.001901164 11 6 0.030413766 0.007733974 0.019415947 12 6 0.007982218 -0.000000290 -0.002931826 13 6 0.030426316 -0.007741819 0.019420092 14 1 0.001138040 -0.001188321 0.000684617 15 1 0.000217128 0.000000051 -0.000117376 16 1 0.000729314 -0.000000022 -0.000576537 17 1 0.001138089 0.001188399 0.000684974 18 8 0.010812270 0.000132274 -0.001378491 19 8 0.010814092 -0.000131481 -0.001379286 20 6 -0.008276170 -0.001877786 -0.002730392 21 1 0.001326791 0.000433884 0.002799157 22 6 -0.008276381 0.001877101 -0.002729839 23 1 0.001326785 -0.000434120 0.002799022 ------------------------------------------------------------------- Cartesian Forces: Max 0.038435839 RMS 0.009917604 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 = 0.000003504 at pt 19 Maximum DWI gradient std dev = 0.001769511 at pt 71 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.42573 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961300 1.306174 -0.001782 2 6 0 0.961561 -1.306194 -0.002026 3 1 0 0.987471 -2.398437 -0.028021 4 1 0 0.987111 2.398428 -0.027482 5 6 0 0.809028 -0.777153 1.440460 6 1 0 -0.133356 -1.171986 1.833481 7 1 0 1.603771 -1.165995 2.085663 8 6 0 0.809036 0.776791 1.440631 9 1 0 -0.133246 1.171545 1.833972 10 1 0 1.603952 1.165477 2.085712 11 6 0 -0.528196 0.771505 -0.818831 12 6 0 -2.342167 -0.000076 0.422623 13 6 0 -0.528216 -0.771343 -0.819046 14 1 0 -0.524282 1.232807 -1.808856 15 1 0 -2.160820 -0.000226 1.509241 16 1 0 -3.422035 -0.000059 0.228973 17 1 0 -0.524249 -1.232420 -1.809171 18 8 0 -1.758307 1.142393 -0.180994 19 8 0 -1.758298 -1.142396 -0.181297 20 6 0 2.108926 0.672427 -0.726935 21 1 0 2.804425 1.265838 -1.315323 22 6 0 2.109055 -0.672100 -0.727047 23 1 0 2.804667 -1.265274 -1.315542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.612368 0.000000 3 H 3.704796 1.092859 0.000000 4 H 1.092861 3.704797 4.796864 0.000000 5 C 2.538405 1.543994 2.194730 3.502982 0.000000 6 H 3.272268 2.141481 2.495120 4.179292 1.094735 7 H 3.298760 2.188730 2.523172 4.189363 1.095035 8 C 1.544016 2.538375 3.502977 2.194714 1.553944 9 H 2.141529 3.272412 4.179449 2.495085 2.200036 10 H 2.188705 3.298557 4.189200 2.523143 2.195921 11 C 1.781022 2.683911 3.601549 2.359929 3.048099 12 C 3.577611 3.577833 4.128160 4.127894 3.401451 13 C 2.683776 1.781297 2.360182 3.601422 2.625571 14 H 2.340481 3.452374 4.317719 2.610799 4.046691 15 H 3.706413 3.706581 4.245741 4.245530 3.070560 16 H 4.579642 4.579876 5.026132 5.025841 4.469169 17 H 3.452242 2.340694 2.611013 4.317602 3.541892 18 O 2.730422 3.664054 4.483321 3.022996 3.592350 19 O 3.663869 2.730678 3.023306 4.483120 3.058539 20 C 1.498175 2.399350 3.343104 2.174116 2.913524 21 H 2.263653 3.425820 4.287817 2.498784 3.968597 22 C 2.399358 1.498157 2.174126 3.343096 2.529663 23 H 3.425830 2.263634 2.498794 4.287810 3.437497 6 7 8 9 10 6 H 0.000000 7 H 1.755346 0.000000 8 C 2.200037 2.195925 0.000000 9 H 2.343531 2.923127 1.094735 0.000000 10 H 2.923284 2.331472 1.095033 1.755354 0.000000 11 C 3.311769 4.090878 2.625526 2.711712 3.624588 12 C 2.871018 4.437961 3.401462 2.871225 4.438044 13 C 2.711517 3.624700 3.048130 3.311996 4.090847 14 H 4.382062 5.044813 3.541871 3.664267 4.438645 15 H 2.364056 3.982891 3.070587 2.364223 3.983050 16 H 3.842300 5.483196 4.469181 3.842501 5.483293 17 H 3.664064 4.438763 4.046701 4.382285 5.044727 18 O 3.472020 4.665829 3.058526 2.588775 4.055030 19 O 2.588560 4.055018 3.592371 3.472236 4.665869 20 C 3.871100 3.397894 2.529614 3.440159 2.899842 21 H 4.948586 4.349953 3.437444 4.307767 3.608081 22 C 3.440145 2.900101 2.913445 3.871144 3.397563 23 H 4.307787 3.608352 3.968508 4.948622 4.349574 11 12 13 14 15 11 C 0.000000 12 C 2.329600 0.000000 13 C 1.542848 2.329596 0.000000 14 H 1.092228 3.131166 2.235253 0.000000 15 H 2.946345 1.101647 2.946343 3.899793 0.000000 16 H 3.172934 1.097094 3.172919 3.750956 1.797151 17 H 2.235286 3.131198 1.092225 2.465227 3.899811 18 O 1.434422 1.417914 2.362758 2.044731 2.079540 19 O 2.362757 1.417927 1.434402 3.132624 2.079541 20 C 2.640582 4.646071 3.007901 2.901442 4.866587 21 H 3.405471 5.577670 3.937371 3.365257 5.851045 22 C 3.007908 4.646153 2.640740 3.425412 4.866644 23 H 3.937406 5.577799 3.405669 4.191142 5.851137 16 17 18 19 20 16 H 0.000000 17 H 3.750988 0.000000 18 O 2.059432 3.132667 0.000000 19 O 2.059436 2.044739 2.284789 0.000000 20 C 5.653099 3.425389 3.933752 4.306591 0.000000 21 H 6.538819 4.191092 4.703239 5.282428 1.087224 22 C 5.653191 2.901593 4.306628 3.933884 1.344527 23 H 6.538969 3.365477 5.282498 4.703431 2.141307 21 22 23 21 H 0.000000 22 C 2.141311 0.000000 23 H 2.531111 1.087225 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9786912 1.0846771 1.0068802 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 661.5519655496 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.58D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000326 0.000000 0.000247 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.571866583 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.21D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-02 2.80D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.40D-05 1.83D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.42D-07 6.34D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.03D-10 2.58D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.16D-13 5.28D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.38D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 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 -0.036485946 -0.007698853 -0.013829428 2 6 -0.036507989 0.007705923 -0.013838915 3 1 -0.002223685 0.000625086 -0.000740346 4 1 -0.002221898 -0.000624598 -0.000739737 5 6 -0.001144855 0.000278273 -0.001324285 6 1 0.000554041 0.000119238 0.001477409 7 1 0.001104878 -0.000370394 -0.001952027 8 6 -0.001149031 -0.000276406 -0.001327035 9 1 0.000553542 -0.000119504 0.001475840 10 1 0.001103132 0.000371303 -0.001951439 11 6 0.028676172 0.006398220 0.018216275 12 6 0.008314872 -0.000000548 -0.003043826 13 6 0.028691533 -0.006406735 0.018222538 14 1 0.001293915 -0.001123204 0.000717290 15 1 0.000235228 0.000000072 -0.000129784 16 1 0.000759444 -0.000000062 -0.000598956 17 1 0.001294226 0.001123107 0.000717870 18 8 0.011620347 0.000297639 -0.001096825 19 8 0.011622646 -0.000297459 -0.001097197 20 6 -0.009198297 -0.001496822 -0.002398891 21 1 0.001153672 0.000430153 0.002820077 22 6 -0.009199493 0.001496063 -0.002398576 23 1 0.001153546 -0.000430491 0.002819967 ------------------------------------------------------------------- Cartesian Forces: Max 0.036507989 RMS 0.009443541 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 = 0.000003713 at pt 19 Maximum DWI gradient std dev = 0.001849111 at pt 36 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.68923 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943381 1.302459 -0.008477 2 6 0 0.943630 -1.302476 -0.008727 3 1 0 0.974023 -2.394895 -0.032498 4 1 0 0.973674 2.394889 -0.031954 5 6 0 0.808401 -0.777015 1.439696 6 1 0 -0.130067 -1.171377 1.842351 7 1 0 1.610471 -1.168164 2.073938 8 6 0 0.808408 0.776653 1.439865 9 1 0 -0.129960 1.170934 1.842832 10 1 0 1.610641 1.167650 2.073991 11 6 0 -0.514178 0.774409 -0.809948 12 6 0 -2.337880 -0.000076 0.421057 13 6 0 -0.514190 -0.774252 -0.810159 14 1 0 -0.516190 1.226313 -1.804744 15 1 0 -2.159342 -0.000226 1.508417 16 1 0 -3.417366 -0.000059 0.225298 17 1 0 -0.516155 -1.225927 -1.805055 18 8 0 -1.753744 1.142532 -0.181354 19 8 0 -1.753734 -1.142535 -0.181657 20 6 0 2.104018 0.671717 -0.728036 21 1 0 2.811169 1.268662 -1.298637 22 6 0 2.104146 -0.671391 -0.728148 23 1 0 2.811410 -1.268100 -1.298857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604935 0.000000 3 H 3.697559 1.093100 0.000000 4 H 1.093102 3.697560 4.789784 0.000000 5 C 2.537644 1.546714 2.193700 3.500578 0.000000 6 H 3.270737 2.143946 2.496211 4.177262 1.094703 7 H 3.299309 2.190938 2.519327 4.187557 1.094795 8 C 1.546734 2.537613 3.500571 2.193685 1.553669 9 H 2.143993 3.270875 4.177413 2.496177 2.199443 10 H 2.190909 3.299112 4.187398 2.519295 2.197190 11 C 1.745186 2.660941 3.586594 2.333439 3.035956 12 C 3.556371 3.556581 4.112124 4.111869 3.397108 13 C 2.660814 1.745437 2.333670 3.586474 2.609809 14 H 2.315755 3.428049 4.298224 2.593848 4.036614 15 H 3.691185 3.691343 4.234009 4.233806 3.068489 16 H 4.557117 4.557339 5.008591 5.008312 4.464922 17 H 3.427926 2.315950 2.594046 4.298115 3.533324 18 O 2.707387 3.644680 4.469481 3.004917 3.588461 19 O 3.644505 2.707630 3.005214 4.469288 3.054002 20 C 1.504220 2.400280 3.341372 2.175207 2.911445 21 H 2.270306 3.429624 4.289506 2.499852 3.961609 22 C 2.400288 1.504205 2.175218 3.341366 2.527777 23 H 3.429634 2.270291 2.499865 4.289500 3.428248 6 7 8 9 10 6 H 0.000000 7 H 1.755880 0.000000 8 C 2.199444 2.197195 0.000000 9 H 2.342311 2.924704 1.094703 0.000000 10 H 2.924854 2.335814 1.094793 1.755887 0.000000 11 C 3.311845 4.074864 2.609770 2.709631 3.603693 12 C 2.875146 4.436882 3.397118 2.875347 4.436958 13 C 2.709441 3.603798 3.035981 3.312060 4.074826 14 H 4.381702 5.029948 3.533305 3.668385 4.423962 15 H 2.366657 3.986902 3.068514 2.366821 3.987052 16 H 3.846190 5.482799 4.464932 3.846385 5.482888 17 H 3.668190 4.424077 4.036620 4.381915 5.029858 18 O 3.476476 4.663003 3.053988 2.595151 4.050469 19 O 2.594945 4.050462 3.588481 3.476685 4.663039 20 C 3.872340 3.388186 2.527728 3.442272 2.888031 21 H 4.946764 4.330595 3.428195 4.304489 3.581353 22 C 3.442261 2.888284 2.911366 3.872381 3.387861 23 H 4.304513 3.581618 3.961519 4.946793 4.330223 11 12 13 14 15 11 C 0.000000 12 C 2.332614 0.000000 13 C 1.548660 2.332614 0.000000 14 H 1.092630 3.126783 2.234158 0.000000 15 H 2.946428 1.101921 2.946428 3.896329 0.000000 16 H 3.178054 1.097092 3.178046 3.747249 1.796947 17 H 2.234186 3.126815 1.092627 2.452240 3.896346 18 O 1.437765 1.417628 2.367689 2.043025 2.079840 19 O 2.367683 1.417640 1.437748 3.126878 2.079842 20 C 2.621489 4.637044 2.992086 2.886584 4.861015 21 H 3.397211 5.574922 3.933207 3.365896 5.847701 22 C 2.992098 4.637125 2.621638 3.409765 4.861071 23 H 3.933245 5.575050 3.397400 4.189384 5.847792 16 17 18 19 20 16 H 0.000000 17 H 3.747281 0.000000 18 O 2.058766 3.126921 0.000000 19 O 2.058770 2.043032 2.285067 0.000000 20 C 5.643208 3.409740 3.924647 4.297940 0.000000 21 H 6.536564 4.189334 4.701347 5.282032 1.087195 22 C 5.643300 2.886731 4.297978 3.924776 1.343108 23 H 6.536713 3.366111 5.282101 4.701537 2.142226 21 22 23 21 H 0.000000 22 C 2.142229 0.000000 23 H 2.536762 1.087195 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9843396 1.0916147 1.0121408 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 662.7626665811 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.36D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000335 0.000000 0.000252 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.577880092 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.14D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.07D-02 2.90D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.07D-05 1.87D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.31D-07 6.35D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.87D-10 2.24D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.90D-13 5.35D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.43D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 387 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 -0.033707180 -0.006795500 -0.012358045 2 6 -0.033732837 0.006804080 -0.012369090 3 1 -0.002212571 0.000560247 -0.000736124 4 1 -0.002210562 -0.000559618 -0.000735406 5 6 -0.001312665 0.000234728 -0.001638701 6 1 0.000566678 0.000093015 0.001439128 7 1 0.001059551 -0.000329323 -0.001956335 8 6 -0.001316264 -0.000232653 -0.001640637 9 1 0.000566124 -0.000093248 0.001437459 10 1 0.001057770 0.000330145 -0.001955428 11 6 0.026197325 0.004955345 0.016512413 12 6 0.008539736 -0.000000859 -0.003112912 13 6 0.026214895 -0.004964197 0.016520523 14 1 0.001377075 -0.001052184 0.000702914 15 1 0.000252022 0.000000089 -0.000141642 16 1 0.000780390 -0.000000113 -0.000613825 17 1 0.001377631 0.001051908 0.000703702 18 8 0.012283591 0.000428432 -0.000790591 19 8 0.012286486 -0.000429016 -0.000790418 20 6 -0.009984086 -0.001147875 -0.002019770 21 1 0.000951900 0.000407334 0.002781347 22 6 -0.009986602 0.001147059 -0.002019809 23 1 0.000951594 -0.000407798 0.002781247 ------------------------------------------------------------------- Cartesian Forces: Max 0.033732837 RMS 0.008762471 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 = 0.000003937 at pt 19 Maximum DWI gradient std dev = 0.002044657 at pt 36 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 = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 3.95273 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925632 1.298980 -0.014847 2 6 0 0.925866 -1.298992 -0.015103 3 1 0 0.959666 -2.391534 -0.037241 4 1 0 0.959331 2.391534 -0.036692 5 6 0 0.807639 -0.776891 1.438709 6 1 0 -0.126452 -1.170906 1.851665 7 1 0 1.617409 -1.170207 2.061330 8 6 0 0.807644 0.776530 1.438877 9 1 0 -0.126349 1.170462 1.852134 10 1 0 1.617567 1.169699 2.061391 11 6 0 -0.500485 0.776757 -0.801359 12 6 0 -2.333122 -0.000077 0.419327 13 6 0 -0.500486 -0.776605 -0.801565 14 1 0 -0.507085 1.219723 -1.800490 15 1 0 -2.157628 -0.000225 1.507450 16 1 0 -3.412180 -0.000060 0.221227 17 1 0 -0.507045 -1.219341 -1.800796 18 8 0 -1.748537 1.142730 -0.181615 19 8 0 -1.748527 -1.142733 -0.181918 20 6 0 2.098282 0.671128 -0.729010 21 1 0 2.817145 1.271546 -1.280961 22 6 0 2.098408 -0.670803 -0.729122 23 1 0 2.817383 -1.270988 -1.281182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.597972 0.000000 3 H 3.690740 1.093289 0.000000 4 H 1.093291 3.690740 4.783068 0.000000 5 C 2.536925 1.549237 2.192855 3.498390 0.000000 6 H 3.269722 2.146765 2.497509 4.175618 1.094672 7 H 3.299387 2.192349 2.515605 4.185781 1.094569 8 C 1.549254 2.536893 3.498381 2.192840 1.553422 9 H 2.146811 3.269852 4.175761 2.497475 2.198963 10 H 2.192316 3.299198 4.185627 2.515573 2.198392 11 C 1.710301 2.638449 3.571273 2.307224 3.023726 12 C 3.534902 3.535097 4.095116 4.094875 3.392191 13 C 2.638332 1.710524 2.307430 3.571162 2.594228 14 H 2.290738 3.403657 4.278036 2.575752 4.025839 15 H 3.675842 3.675989 4.221605 4.221412 3.066063 16 H 4.534298 4.534503 4.989889 4.989625 4.460113 17 H 3.403545 2.290912 2.575928 4.277936 3.523996 18 O 2.683916 3.625212 4.454911 2.985476 3.583913 19 O 3.625052 2.684142 2.985756 4.454731 3.048648 20 C 1.509747 2.401166 3.339894 2.176306 2.908870 21 H 2.276317 3.433220 4.291297 2.500810 3.953582 22 C 2.401174 1.509736 2.176316 3.339889 2.525239 23 H 3.433229 2.276308 2.500826 4.291290 3.417749 6 7 8 9 10 6 H 0.000000 7 H 1.756420 0.000000 8 C 2.198963 2.198398 0.000000 9 H 2.341367 2.926292 1.094672 0.000000 10 H 2.926434 2.339906 1.094568 1.756426 0.000000 11 C 3.312375 4.058465 2.594198 2.708507 3.582721 12 C 2.879552 4.435321 3.392199 2.879747 4.435391 13 C 2.708321 3.582817 3.023743 3.312577 4.058419 14 H 4.381577 5.013871 3.523980 3.672744 4.408035 15 H 2.369525 3.990808 3.066087 2.369685 3.990948 16 H 3.850353 5.481970 4.460122 3.850541 5.482053 17 H 3.672556 4.408144 4.025840 4.381779 5.013778 18 O 3.481134 4.659408 3.048633 2.601615 4.045054 19 O 2.601418 4.045052 3.583931 3.481336 4.659438 20 C 3.873295 3.377536 2.525191 3.443925 2.875064 21 H 4.944054 4.309575 3.417697 4.300077 3.552559 22 C 3.443917 2.875307 2.908791 3.873330 3.377220 23 H 4.300106 3.552813 3.953492 4.944077 4.309211 11 12 13 14 15 11 C 0.000000 12 C 2.334974 0.000000 13 C 1.553363 2.334979 0.000000 14 H 1.092943 3.122485 2.232313 0.000000 15 H 2.946256 1.102184 2.946258 3.892946 0.000000 16 H 3.182310 1.097092 3.182309 3.743634 1.796739 17 H 2.232336 3.122516 1.092941 2.439064 3.892962 18 O 1.440713 1.417349 2.371881 2.041541 2.080058 19 O 2.371868 1.417361 1.440700 3.121242 2.080061 20 C 2.601919 4.626719 2.975700 2.870011 4.854404 21 H 3.388437 5.570749 3.928284 3.364981 5.843030 22 C 2.975718 4.626799 2.602056 3.392715 4.854459 23 H 3.928325 5.570874 3.388614 4.186336 5.843118 16 17 18 19 20 16 H 0.000000 17 H 3.743666 0.000000 18 O 2.058145 3.121286 0.000000 19 O 2.058148 2.041546 2.285463 0.000000 20 C 5.631931 3.392687 3.914086 4.288046 0.000000 21 H 6.532843 4.186285 4.697936 5.280340 1.087159 22 C 5.632020 2.870151 4.288083 3.914213 1.341931 23 H 6.532989 3.365187 5.280408 4.698123 2.143318 21 22 23 21 H 0.000000 22 C 2.143321 0.000000 23 H 2.542533 1.087160 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9900873 1.0990576 1.0177725 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 664.0767297992 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.12D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000342 0.000000 0.000255 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.583398900 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.08D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-02 2.97D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.78D-05 1.88D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.24D-07 6.39D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-10 1.91D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.69D-13 5.43D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 387 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 -0.030078193 -0.005644764 -0.010486204 2 6 -0.030106364 0.005654525 -0.010498155 3 1 -0.002134033 0.000472224 -0.000699414 4 1 -0.002131831 -0.000471475 -0.000698601 5 6 -0.001426781 0.000178925 -0.001871377 6 1 0.000569684 0.000063510 0.001367491 7 1 0.000988781 -0.000271656 -0.001904636 8 6 -0.001429694 -0.000176627 -0.001872378 9 1 0.000569058 -0.000063710 0.001365744 10 1 0.000987002 0.000272380 -0.001903387 11 6 0.022967570 0.003458100 0.014290603 12 6 0.008626730 -0.000001217 -0.003126706 13 6 0.022986187 -0.003466747 0.014299954 14 1 0.001380233 -0.000971593 0.000640177 15 1 0.000266427 0.000000099 -0.000152020 16 1 0.000789411 -0.000000172 -0.000618692 17 1 0.001380981 0.000971154 0.000641123 18 8 0.012740573 0.000516857 -0.000465092 19 8 0.012744157 -0.000518340 -0.000464258 20 6 -0.010570117 -0.000832067 -0.001594624 21 1 0.000727499 0.000362353 0.002672852 22 6 -0.010574237 0.000831201 -0.001595143 23 1 0.000726956 -0.000362963 0.002672744 ------------------------------------------------------------------- Cartesian Forces: Max 0.030106364 RMS 0.007877887 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 = 0.000004121 at pt 19 Maximum DWI gradient std dev = 0.002395141 at pt 36 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 = 0.26347 NET REACTION COORDINATE UP TO THIS POINT = 4.21620 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908129 1.295844 -0.020754 2 6 0 0.908344 -1.295849 -0.021018 3 1 0 0.944340 -2.388474 -0.042180 4 1 0 0.944022 2.388478 -0.041625 5 6 0 0.806731 -0.776788 1.437482 6 1 0 -0.122429 -1.170613 1.861515 7 1 0 1.624638 -1.172033 2.047759 8 6 0 0.806734 0.776429 1.437650 9 1 0 -0.122330 1.170167 1.861971 10 1 0 1.624782 1.171530 2.047830 11 6 0 -0.487276 0.778477 -0.793220 12 6 0 -2.327752 -0.000077 0.417389 13 6 0 -0.487266 -0.778330 -0.793420 14 1 0 -0.497104 1.212935 -1.796310 15 1 0 -2.155598 -0.000224 1.506294 16 1 0 -3.406323 -0.000062 0.216646 17 1 0 -0.497058 -1.212556 -1.796609 18 8 0 -1.742513 1.142984 -0.181752 19 8 0 -1.742500 -1.142988 -0.182055 20 6 0 2.091522 0.670649 -0.729825 21 1 0 2.822210 1.274416 -1.262159 22 6 0 2.091645 -0.670324 -0.729938 23 1 0 2.822443 -1.273862 -1.262381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591694 0.000000 3 H 3.684558 1.093422 0.000000 4 H 1.093423 3.684558 4.776952 0.000000 5 C 2.536245 1.551442 2.192229 3.496501 0.000000 6 H 3.269311 2.149909 2.499047 4.174493 1.094641 7 H 3.298871 2.192771 2.512047 4.184018 1.094363 8 C 1.551456 2.536212 3.496489 2.192215 1.553216 9 H 2.149952 3.269431 4.174626 2.499014 2.198631 10 H 2.192735 3.298693 4.183870 2.512015 2.199471 11 C 1.676761 2.616655 3.555723 2.281581 3.011533 12 C 3.513162 3.513338 4.077036 4.076813 3.386569 13 C 2.616551 1.676949 2.281757 3.555623 2.579021 14 H 2.265867 3.379489 4.257332 2.556886 4.014523 15 H 3.660340 3.660474 4.208458 4.208277 3.063197 16 H 4.511123 4.511309 4.969887 4.969641 4.454612 17 H 3.379390 2.266013 2.557035 4.257244 3.514129 18 O 2.659922 3.605660 4.439577 2.964517 3.578559 19 O 3.605517 2.660127 2.964778 4.439412 3.042298 20 C 1.514619 2.401965 3.338729 2.177456 2.905681 21 H 2.281502 3.436506 4.293193 2.501685 3.944319 22 C 2.401972 1.514612 2.177466 3.338725 2.521914 23 H 3.436514 2.281499 2.501703 4.293186 3.405795 6 7 8 9 10 6 H 0.000000 7 H 1.756966 0.000000 8 C 2.198630 2.199478 0.000000 9 H 2.340780 2.927852 1.094641 0.000000 10 H 2.927984 2.343563 1.094361 1.756971 0.000000 11 C 3.313560 4.041761 2.579001 2.708624 3.561860 12 C 2.884286 4.433168 3.386576 2.884472 4.433230 13 C 2.708444 3.561943 3.011542 3.313747 4.041707 14 H 4.381936 4.996672 3.514119 3.677677 4.391073 15 H 2.372713 3.994559 3.063219 2.372867 3.994689 16 H 3.854834 5.480608 4.454620 3.855015 5.480683 17 H 3.677496 4.391173 4.014519 4.382122 4.996576 18 O 3.486021 4.654861 3.042283 2.608167 4.038630 19 O 2.607982 4.038630 3.578575 3.486213 4.654886 20 C 3.873870 3.365774 2.521868 3.445006 2.860785 21 H 4.940283 4.286590 3.405746 4.294342 3.521427 22 C 3.445002 2.861015 2.905603 3.873898 3.365468 23 H 4.294375 3.521667 3.944229 4.940298 4.286237 11 12 13 14 15 11 C 0.000000 12 C 2.336466 0.000000 13 C 1.556808 2.336477 0.000000 14 H 1.093179 3.118194 2.229579 0.000000 15 H 2.945749 1.102430 2.945753 3.889672 0.000000 16 H 3.185402 1.097093 3.185409 3.739908 1.796526 17 H 2.229596 3.118226 1.093177 2.425490 3.889688 18 O 1.443044 1.417062 2.375127 2.040278 2.080160 19 O 2.375108 1.417073 1.443037 3.115639 2.080163 20 C 2.581831 4.614755 2.958671 2.851745 4.846476 21 H 3.379136 5.564829 3.922513 3.362579 5.836746 22 C 2.958694 4.614831 2.581953 3.374231 4.846529 23 H 3.922557 5.564950 3.379297 4.181941 5.836832 16 17 18 19 20 16 H 0.000000 17 H 3.739942 0.000000 18 O 2.057557 3.115684 0.000000 19 O 2.057559 2.040282 2.285972 0.000000 20 C 5.618894 3.374201 3.901706 4.276571 0.000000 21 H 6.527310 4.181889 4.692680 5.277030 1.087115 22 C 5.618980 2.851874 4.276606 3.901828 1.340973 23 H 6.527451 3.362773 5.277094 4.692860 2.144525 21 22 23 21 H 0.000000 22 C 2.144527 0.000000 23 H 2.548278 1.087115 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9958769 1.1071197 1.0238700 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 665.5084248856 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.86D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000346 0.000000 0.000257 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.588289727 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.02D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-02 3.01D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.53D-05 1.87D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.20D-07 6.37D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.69D-10 1.82D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.53D-13 5.35D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.42D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 386 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 -0.025643134 -0.004276354 -0.008270712 2 6 -0.025672003 0.004286692 -0.008282558 3 1 -0.001978648 0.000363397 -0.000625917 4 1 -0.001976327 -0.000362574 -0.000625051 5 6 -0.001468909 0.000112582 -0.001985935 6 1 0.000559672 0.000032500 0.001258247 7 1 0.000889864 -0.000198056 -0.001785593 8 6 -0.001471090 -0.000110059 -0.001985952 9 1 0.000558961 -0.000032671 0.001256475 10 1 0.000888138 0.000198685 -0.001784016 11 6 0.019032761 0.001986792 0.011567580 12 6 0.008532065 -0.000001605 -0.003066573 13 6 0.019050641 -0.001994460 0.011577184 14 1 0.001298359 -0.000874954 0.000530464 15 1 0.000276839 0.000000097 -0.000159473 16 1 0.000782420 -0.000000234 -0.000609776 17 1 0.001299209 0.000874403 0.000531482 18 8 0.012905181 0.000556276 -0.000126499 19 8 0.012909488 -0.000558753 -0.000124918 20 6 -0.010871231 -0.000549808 -0.001125038 21 1 0.000487841 0.000292235 0.002481440 22 6 -0.010877115 0.000548871 -0.001126158 23 1 0.000487019 -0.000293002 0.002481297 ------------------------------------------------------------------- Cartesian Forces: Max 0.025672003 RMS 0.006809360 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 = 0.000004174 at pt 19 Maximum DWI gradient std dev = 0.002970284 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26343 NET REACTION COORDINATE UP TO THIS POINT = 4.47962 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891011 1.293212 -0.026000 2 6 0 0.891206 -1.293210 -0.026272 3 1 0 0.928009 -2.385886 -0.047183 4 1 0 0.927712 2.385898 -0.046621 5 6 0 0.805660 -0.776715 1.436005 6 1 0 -0.117897 -1.170554 1.872014 7 1 0 1.632207 -1.173496 2.033176 8 6 0 0.805662 0.776357 1.436173 9 1 0 -0.117804 1.170107 1.872455 10 1 0 1.632336 1.172997 2.033261 11 6 0 -0.474813 0.779472 -0.785795 12 6 0 -2.321575 -0.000079 0.415183 13 6 0 -0.474791 -0.779331 -0.785988 14 1 0 -0.486437 1.205872 -1.792506 15 1 0 -2.153135 -0.000223 1.504892 16 1 0 -3.399574 -0.000064 0.211402 17 1 0 -0.486384 -1.205498 -1.792796 18 8 0 -1.735424 1.143290 -0.181724 19 8 0 -1.735409 -1.143296 -0.182025 20 6 0 2.083459 0.670275 -0.730420 21 1 0 2.826129 1.277132 -1.242140 22 6 0 2.083577 -0.669951 -0.730534 23 1 0 2.826354 -1.276586 -1.242364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.586422 0.000000 3 H 3.679345 1.093495 0.000000 4 H 1.093496 3.679345 4.771784 0.000000 5 C 2.535615 1.553171 2.191860 3.495024 0.000000 6 H 3.269633 2.153328 2.500853 4.174064 1.094610 7 H 3.297610 2.191972 2.508721 4.182243 1.094179 8 C 1.553182 2.535582 3.495010 2.191847 1.553072 9 H 2.153368 3.269740 4.174185 2.500820 2.198497 10 H 2.191933 3.297443 4.182102 2.508691 2.200337 11 C 1.645203 2.595938 3.540191 2.257002 2.999621 12 C 3.491125 3.491279 4.057789 4.057587 3.380065 13 C 2.595849 1.645353 2.257144 3.540105 2.564530 14 H 2.241771 3.356023 4.236453 2.537793 4.002930 15 H 3.644645 3.644762 4.194493 4.194328 3.059764 16 H 4.487544 4.487707 4.948433 4.948211 4.448240 17 H 3.355941 2.241886 2.537910 4.236380 3.504053 18 O 2.635316 3.586068 4.423467 2.941873 3.572194 19 O 3.585945 2.635496 2.942109 4.423319 3.034705 20 C 1.518614 2.402616 3.337963 2.178691 2.901714 21 H 2.285593 3.439320 4.295170 2.502522 3.933579 22 C 2.402622 1.518613 2.178701 3.337960 2.517610 23 H 3.439324 2.285597 2.502542 4.295163 3.392157 6 7 8 9 10 6 H 0.000000 7 H 1.757511 0.000000 8 C 2.198496 2.200345 0.000000 9 H 2.340662 2.929308 1.094610 0.000000 10 H 2.929428 2.346494 1.094178 1.757515 0.000000 11 C 3.315711 4.024949 2.564521 2.710414 3.541471 12 C 2.889388 4.430259 3.380072 2.889564 4.430315 13 C 2.710240 3.541538 2.999621 3.315881 4.024889 14 H 4.383142 4.978543 3.504051 3.683627 4.373417 15 H 2.376268 3.998058 3.059785 2.376415 3.998176 16 H 3.859675 5.478561 4.448248 3.859846 5.478628 17 H 3.683454 4.373501 4.002921 4.383311 4.978446 18 O 3.491147 4.649109 3.034691 2.614778 4.030986 19 O 2.614606 4.030988 3.572209 3.491327 4.649130 20 C 3.873923 3.352698 2.517567 3.445337 2.845026 21 H 4.935222 4.261306 3.392112 4.287062 3.487727 22 C 3.445337 2.845239 2.901636 3.873944 3.352408 23 H 4.287097 3.487947 3.933488 4.935227 4.260968 11 12 13 14 15 11 C 0.000000 12 C 2.336788 0.000000 13 C 1.558803 2.336805 0.000000 14 H 1.093352 3.113830 2.225813 0.000000 15 H 2.944815 1.102650 2.944823 3.886564 0.000000 16 H 3.186896 1.097092 3.186911 3.735812 1.796309 17 H 2.225824 3.113861 1.093351 2.411369 3.886579 18 O 1.444439 1.416744 2.377142 2.039241 2.080091 19 O 2.377115 1.416755 1.444438 3.110011 2.080096 20 C 2.561200 4.600663 2.940932 2.831829 4.836829 21 H 3.369293 5.556694 3.915761 3.358732 5.828456 22 C 2.940960 4.600734 2.561305 3.354321 4.836879 23 H 3.915806 5.556807 3.369435 4.176103 5.828536 16 17 18 19 20 16 H 0.000000 17 H 3.735848 0.000000 18 O 2.056989 3.110058 0.000000 19 O 2.056991 2.039244 2.286586 0.000000 20 C 5.603573 3.354289 3.886988 4.263042 0.000000 21 H 6.519463 4.176052 4.685100 5.271617 1.087057 22 C 5.603654 2.831944 4.263074 3.887103 1.340226 23 H 6.519595 3.358908 5.271676 4.685271 2.145751 21 22 23 21 H 0.000000 22 C 2.145753 0.000000 23 H 2.553718 1.087057 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0015904 1.1159514 1.0305606 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 667.0730875961 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.58D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000348 0.000000 0.000256 Rot= 1.000000 0.000000 0.000062 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.592436798 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 9.62D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-02 3.04D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.33D-05 1.85D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.19D-07 6.31D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.66D-10 1.60D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.43D-13 5.22D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.84D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 388 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 -0.020549117 -0.002767261 -0.005843277 2 6 -0.020576210 0.002777285 -0.005853739 3 1 -0.001738917 0.000240348 -0.000513663 4 1 -0.001736616 -0.000239526 -0.000512822 5 6 -0.001422827 0.000039197 -0.001938350 6 1 0.000531892 0.000003037 0.001107670 7 1 0.000760073 -0.000111981 -0.001587820 8 6 -0.001424338 -0.000036468 -0.001937455 9 1 0.000531092 -0.000003185 0.001105962 10 1 0.000758475 0.000112532 -0.001585991 11 6 0.014555700 0.000671255 0.008429089 12 6 0.008192840 -0.000001985 -0.002904351 13 6 0.014570587 -0.000676997 0.008437631 14 1 0.001130652 -0.000753045 0.000380340 15 1 0.000280626 0.000000079 -0.000161669 16 1 0.000753434 -0.000000292 -0.000581494 17 1 0.001131472 0.000752480 0.000381296 18 8 0.012653611 0.000542611 0.000216316 19 8 0.012658574 -0.000546086 0.000218661 20 6 -0.010769746 -0.000304074 -0.000618310 21 1 0.000243585 0.000195778 0.002191150 22 6 -0.010777324 0.000302996 -0.000620117 23 1 0.000242480 -0.000196695 0.002190943 ------------------------------------------------------------------- Cartesian Forces: Max 0.020576210 RMS 0.005606293 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 = 0.000003952 at pt 28 Maximum DWI gradient std dev = 0.003871613 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26333 NET REACTION COORDINATE UP TO THIS POINT = 4.74296 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874541 1.291328 -0.030302 2 6 0 0.874713 -1.291316 -0.030583 3 1 0 0.910764 -2.384027 -0.051985 4 1 0 0.910491 2.384048 -0.051415 5 6 0 0.804413 -0.776686 1.434295 6 1 0 -0.112762 -1.170805 1.883254 7 1 0 1.640117 -1.174372 2.017681 8 6 0 0.804414 0.776332 1.434465 9 1 0 -0.112678 1.170356 1.883676 10 1 0 1.640229 1.173878 2.017786 11 6 0 -0.463513 0.779653 -0.779549 12 6 0 -2.314328 -0.000081 0.412645 13 6 0 -0.463478 -0.779515 -0.779735 14 1 0 -0.475426 1.198579 -1.789533 15 1 0 -2.150074 -0.000223 1.503176 16 1 0 -3.391645 -0.000067 0.205313 17 1 0 -0.475364 -1.198210 -1.789814 18 8 0 -1.726949 1.143645 -0.181453 19 8 0 -1.726931 -1.143654 -0.181752 20 6 0 2.073731 0.670009 -0.730681 21 1 0 2.828500 1.279422 -1.221043 22 6 0 2.073842 -0.669686 -0.730797 23 1 0 2.828712 -1.278886 -1.221269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.582644 0.000000 3 H 3.675597 1.093515 0.000000 4 H 1.093515 3.675597 4.768075 0.000000 5 C 2.535083 1.554238 2.191777 3.494113 0.000000 6 H 3.270865 2.156942 2.502931 4.174561 1.094579 7 H 3.295453 2.189727 2.505742 4.180414 1.094026 8 C 1.554246 2.535050 3.494097 2.191767 1.553019 9 H 2.156977 3.270957 4.174668 2.502898 2.198630 10 H 2.189688 3.295301 4.180282 2.505717 2.200852 11 C 1.616654 2.576958 3.525175 2.234312 2.988467 12 C 3.468836 3.468966 4.037363 4.037187 3.372452 13 C 2.576885 1.616764 2.234417 3.525106 2.551370 14 H 2.219439 3.334120 4.216119 2.519357 3.991583 15 H 3.628768 3.628867 4.179686 4.179540 3.055591 16 H 4.463582 4.463718 4.925463 4.925270 4.440770 17 H 3.334056 2.219521 2.519437 4.216064 3.494338 18 O 2.610060 3.566574 4.406673 2.917464 3.564564 19 O 3.566473 2.610212 2.917670 4.406547 3.025554 20 C 1.521389 2.403035 3.337702 2.180014 2.896760 21 H 2.288222 3.441392 4.297123 2.503396 3.921139 22 C 2.403037 1.521392 2.180024 3.337699 2.512075 23 H 3.441392 2.288231 2.503415 4.297117 3.376686 6 7 8 9 10 6 H 0.000000 7 H 1.758030 0.000000 8 C 2.198628 2.200860 0.000000 9 H 2.341160 2.930528 1.094579 0.000000 10 H 2.930633 2.348250 1.094025 1.758033 0.000000 11 C 3.319312 4.008487 2.551374 2.714499 3.522247 12 C 2.894853 4.426368 3.372460 2.895016 4.426418 13 C 2.714336 3.522295 2.988460 3.319461 4.008423 14 H 4.385757 4.959969 3.494345 3.691186 4.355718 15 H 2.380202 4.001111 3.055611 2.380340 4.001216 16 H 3.864865 5.475609 4.440780 3.865025 5.475670 17 H 3.691024 4.355783 3.991569 4.385907 4.959874 18 O 3.496469 4.641824 3.025543 2.621325 4.021872 19 O 2.621169 4.021873 3.564577 3.496634 4.641840 20 C 3.873242 3.338151 2.512036 3.444647 2.827698 21 H 4.928620 4.233520 3.376647 4.278049 3.451541 22 C 3.444651 2.827889 2.896683 3.873253 3.337881 23 H 4.278085 3.451735 3.921049 4.928615 4.233204 11 12 13 14 15 11 C 0.000000 12 C 2.335557 0.000000 13 C 1.559169 2.335580 0.000000 14 H 1.093485 3.109330 2.220966 0.000000 15 H 2.943387 1.102831 2.943397 3.883749 0.000000 16 H 3.186201 1.097086 3.186223 3.731018 1.796092 17 H 2.220973 3.109361 1.093483 2.396789 3.883762 18 O 1.444465 1.416360 2.377572 2.038443 2.079770 19 O 2.377540 1.416370 1.444469 3.104396 2.079776 20 C 2.540083 4.583806 2.922492 2.810473 4.824921 21 H 3.358875 5.545696 3.907826 3.353453 5.817651 22 C 2.922521 4.583870 2.540168 3.333182 4.824964 23 H 3.907869 5.545798 3.358994 4.168703 5.817722 16 17 18 19 20 16 H 0.000000 17 H 3.731055 0.000000 18 O 2.056424 3.104445 0.000000 19 O 2.056425 2.038445 2.287299 0.000000 20 C 5.585286 3.333151 3.869258 4.246849 0.000000 21 H 6.508594 4.168655 4.674538 5.263399 1.086976 22 C 5.585359 2.810571 4.246877 3.869363 1.339694 23 H 6.508713 3.353606 5.263452 4.674694 2.146826 21 22 23 21 H 0.000000 22 C 2.146828 0.000000 23 H 2.558308 1.086976 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0069773 1.1257219 1.0379954 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 668.7794363978 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.28D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000341 0.000000 0.000249 Rot= 1.000000 0.000000 0.000062 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.595764678 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.25D-01 9.19D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-02 3.05D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.17D-05 1.83D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.21D-07 6.48D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.68D-10 1.77D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.38D-13 4.97D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.83D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 388 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 -0.015131957 -0.001276511 -0.003456895 2 6 -0.015154593 0.001285164 -0.003464782 3 1 -0.001415195 0.000116870 -0.000367413 4 1 -0.001413114 -0.000116143 -0.000366711 5 6 -0.001284276 -0.000032994 -0.001683121 6 1 0.000479814 -0.000019830 0.000914815 7 1 0.000598696 -0.000023190 -0.001305757 8 6 -0.001285335 0.000035878 -0.001681570 9 1 0.000478934 0.000019700 0.000913291 10 1 0.000597318 0.000023699 -0.001303839 11 6 0.009910280 -0.000293659 0.005098265 12 6 0.007525125 -0.000002282 -0.002599794 13 6 0.009920073 0.000290707 0.005104393 14 1 0.000886570 -0.000595642 0.000206382 15 1 0.000273457 0.000000040 -0.000154922 16 1 0.000694309 -0.000000331 -0.000526231 17 1 0.000887200 0.000595213 0.000207116 18 8 0.011814034 0.000478714 0.000547023 19 8 0.011819417 -0.000483025 0.000550029 20 6 -0.010108199 -0.000104937 -0.000101471 21 1 0.000012878 0.000078459 0.001787734 22 6 -0.010116995 0.000103583 -0.000103975 23 1 0.000011559 -0.000079481 0.001787432 ------------------------------------------------------------------- Cartesian Forces: Max 0.015154593 RMS 0.004360808 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 = 0.000003299 at pt 28 Maximum DWI gradient std dev = 0.005183202 at pt 36 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 = 0.26316 NET REACTION COORDINATE UP TO THIS POINT = 5.00611 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859161 1.290506 -0.033322 2 6 0 0.859308 -1.290486 -0.033611 3 1 0 0.893056 -2.383227 -0.056095 4 1 0 0.892810 2.383257 -0.055516 5 6 0 0.802969 -0.776721 1.432466 6 1 0 -0.107044 -1.171428 1.895190 7 1 0 1.648192 -1.174373 2.001773 8 6 0 0.802969 0.776370 1.432638 9 1 0 -0.106971 1.170977 1.895592 10 1 0 1.648283 1.173885 2.001903 11 6 0 -0.453951 0.779046 -0.775235 12 6 0 -2.305740 -0.000084 0.409751 13 6 0 -0.453907 -0.778910 -0.775416 14 1 0 -0.464726 1.191438 -1.788054 15 1 0 -2.146209 -0.000223 1.501108 16 1 0 -3.382241 -0.000072 0.198261 17 1 0 -0.464658 -1.191073 -1.788326 18 8 0 -1.716776 1.144043 -0.180805 19 8 0 -1.716753 -1.144055 -0.181101 20 6 0 2.062011 0.669853 -0.730417 21 1 0 2.828661 1.280802 -1.199708 22 6 0 2.062110 -0.669532 -0.730536 23 1 0 2.828852 -1.280280 -1.199940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.580992 0.000000 3 H 3.673961 1.093494 0.000000 4 H 1.093494 3.673961 4.766484 0.000000 5 C 2.534782 1.554513 2.191984 3.493941 0.000000 6 H 3.273199 2.160621 2.505229 4.176212 1.094546 7 H 3.292386 2.186002 2.503274 4.178489 1.093910 8 C 1.554520 2.534749 3.493923 2.191976 1.553092 9 H 2.160650 3.273273 4.176303 2.505196 2.199091 10 H 2.185967 3.292252 4.178370 2.503256 2.200836 11 C 1.592574 2.560785 3.511632 2.214781 2.978960 12 C 3.446525 3.446627 4.016053 4.015907 3.363508 13 C 2.560730 1.592646 2.214851 3.511582 2.540568 14 H 2.200358 3.315280 4.197795 2.503003 3.981514 15 H 3.612853 3.612932 4.164220 4.164096 3.050461 16 H 4.439450 4.439558 4.901254 4.901094 4.431978 17 H 3.315234 2.200408 2.503047 4.197760 3.485982 18 O 2.584310 3.547507 4.389580 2.891590 3.555432 19 O 3.547431 2.584432 2.891760 4.389479 3.014553 20 C 1.522498 2.403115 3.338033 2.181347 2.890645 21 H 2.288991 3.442333 4.298783 2.504417 3.907067 22 C 2.403111 1.522505 2.181355 3.338029 2.505096 23 H 3.442328 2.289002 2.504432 4.298775 3.359663 6 7 8 9 10 6 H 0.000000 7 H 1.758471 0.000000 8 C 2.199090 2.200844 0.000000 9 H 2.342405 2.931302 1.094546 0.000000 10 H 2.931392 2.348258 1.093909 1.758473 0.000000 11 C 3.325036 3.993322 2.540582 2.721640 3.505393 12 C 2.900489 4.421206 3.363517 2.900636 4.421250 13 C 2.721492 3.505423 2.978949 3.325162 3.993258 14 H 4.390599 4.942091 3.485999 3.701034 4.339226 15 H 2.384369 4.003345 3.050481 2.384496 4.003436 16 H 3.870214 5.471461 4.431989 3.870359 5.471515 17 H 3.700887 4.339270 3.981498 4.390726 4.942002 18 O 3.501771 4.632678 3.014548 2.627475 4.011076 19 O 2.627336 4.011073 3.555445 3.501918 4.632691 20 C 3.871554 3.322240 2.505063 3.442605 2.809055 21 H 4.920386 4.203674 3.359632 4.267421 3.413948 22 C 3.442611 2.809218 2.890570 3.871555 3.321997 23 H 4.267454 3.414109 3.906979 4.920369 4.203388 11 12 13 14 15 11 C 0.000000 12 C 2.332458 0.000000 13 C 1.557956 2.332482 0.000000 14 H 1.093611 3.104738 2.215361 0.000000 15 H 2.941553 1.102955 2.941564 3.881497 0.000000 16 H 3.182704 1.097079 3.182731 3.725189 1.795880 17 H 2.215364 3.104768 1.093610 2.382511 3.881510 18 O 1.442671 1.415860 2.376163 2.037922 2.079083 19 O 2.376128 1.415868 1.442678 3.099096 2.079090 20 C 2.518729 4.563556 2.903581 2.788377 4.810179 21 H 3.347757 5.531103 3.898422 3.346720 5.803858 22 C 2.903608 4.563609 2.518794 3.311564 4.810215 23 H 3.898460 5.531188 3.347851 4.159679 5.803916 16 17 18 19 20 16 H 0.000000 17 H 3.725226 0.000000 18 O 2.055836 3.099144 0.000000 19 O 2.055837 2.037922 2.288098 0.000000 20 C 5.563373 3.311536 3.847878 4.227418 0.000000 21 H 6.493864 4.159638 4.660244 5.251503 1.086851 22 C 5.563435 2.788455 4.227439 3.847968 1.339385 23 H 6.493965 3.346844 5.251544 4.660377 2.147444 21 22 23 21 H 0.000000 22 C 2.147446 0.000000 23 H 2.561082 1.086851 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0115341 1.1365301 1.0462886 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 670.6076039344 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.97D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000316 0.000000 0.000227 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.598265735 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.25D-01 8.88D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-02 3.05D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.08D-05 1.80D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.23D-07 6.71D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.71D-10 1.87D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.35D-13 4.72D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.83D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 389 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 -0.009978786 -0.000067686 -0.001496825 2 6 -0.009995143 0.000074109 -0.001501710 3 1 -0.001028993 0.000015754 -0.000207090 4 1 -0.001027341 -0.000015204 -0.000206637 5 6 -0.001084470 -0.000087009 -0.001206227 6 1 0.000395726 -0.000029397 0.000687068 7 1 0.000412104 0.000047934 -0.000954354 8 6 -0.001085443 0.000089956 -0.001204478 9 1 0.000394805 0.000029295 0.000685858 10 1 0.000411036 -0.000047420 -0.000952590 11 6 0.005745815 -0.000696371 0.002018017 12 6 0.006442798 -0.000002380 -0.002107571 13 6 0.005749836 0.000696450 0.002020978 14 1 0.000597680 -0.000399794 0.000041198 15 1 0.000249414 -0.000000012 -0.000134320 16 1 0.000596334 -0.000000332 -0.000435776 17 1 0.000597995 0.000399659 0.000041588 18 8 0.010193663 0.000382427 0.000829933 19 8 0.010198994 -0.000387145 0.000833304 20 6 -0.008716166 0.000026483 0.000351042 21 1 -0.000171681 -0.000036961 0.001275512 22 6 -0.008725141 -0.000028284 0.000347981 23 1 -0.000173038 0.000035926 0.001275098 ------------------------------------------------------------------- Cartesian Forces: Max 0.010198994 RMS 0.003191850 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 = 0.000002260 at pt 33 Maximum DWI gradient std dev = 0.006754149 at pt 36 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 = 0.26288 NET REACTION COORDINATE UP TO THIS POINT = 5.26899 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845405 1.290994 -0.034857 2 6 0 0.845528 -1.290964 -0.035153 3 1 0 0.875921 -2.383740 -0.058832 4 1 0 0.875704 2.383779 -0.058246 5 6 0 0.801237 -0.776826 1.430813 6 1 0 -0.101136 -1.172397 1.907449 7 1 0 1.655843 -1.173341 1.986596 8 6 0 0.801235 0.776480 1.430988 9 1 0 -0.101077 1.171942 1.907828 10 1 0 1.655911 1.172863 1.986757 11 6 0 -0.446597 0.778005 -0.773803 12 6 0 -2.295686 -0.000088 0.406642 13 6 0 -0.446550 -0.777867 -0.773981 14 1 0 -0.455359 1.185477 -1.788801 15 1 0 -2.141361 -0.000223 1.498802 16 1 0 -3.371255 -0.000079 0.190441 17 1 0 -0.455287 -1.185110 -1.789070 18 8 0 -1.704855 1.144485 -0.179573 19 8 0 -1.704824 -1.144504 -0.179864 20 6 0 2.048339 0.669796 -0.729412 21 1 0 2.825722 1.280654 -1.180358 22 6 0 2.048424 -0.669479 -0.729537 23 1 0 2.825886 -1.280150 -1.180598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.581958 0.000000 3 H 3.674939 1.093455 0.000000 4 H 1.093455 3.674940 4.767519 0.000000 5 C 2.534959 1.554142 2.192440 3.494605 0.000000 6 H 3.276703 2.164239 2.507639 4.179062 1.094502 7 H 3.288773 2.181264 2.501424 4.176493 1.093832 8 C 1.554149 2.534928 3.494587 2.192436 1.553306 9 H 2.164262 3.276758 4.179133 2.507608 2.199866 10 H 2.181238 3.288659 4.176391 2.501415 2.200187 11 C 1.574315 2.548691 3.500982 2.199775 2.972360 12 C 3.424655 3.424729 3.994691 3.994578 3.353085 13 C 2.548654 1.574358 2.199817 3.500949 2.533395 14 H 2.186192 3.301567 4.183827 2.490477 3.974365 15 H 3.597238 3.597296 4.148659 4.148560 3.044112 16 H 4.415637 4.415715 4.876729 4.876606 4.421714 17 H 3.301538 2.186218 2.490492 4.183809 3.480402 18 O 2.558560 3.529408 4.373026 2.865284 3.544753 19 O 3.529355 2.558650 2.865415 4.372951 3.001636 20 C 1.521625 2.402776 3.338911 2.182492 2.883496 21 H 2.287780 3.441785 4.299689 2.505712 3.892297 22 C 2.402767 1.521634 2.182498 3.338905 2.496820 23 H 3.441775 2.287789 2.505720 4.299682 3.342456 6 7 8 9 10 6 H 0.000000 7 H 1.758760 0.000000 8 C 2.199866 2.200195 0.000000 9 H 2.344339 2.931437 1.094502 0.000000 10 H 2.931509 2.346203 1.093832 1.758761 0.000000 11 C 3.333545 3.980931 2.533416 2.732346 3.492441 12 C 2.905646 4.414448 3.353097 2.905774 4.414487 13 C 2.732221 3.492455 2.972348 3.333648 3.980875 14 H 4.398557 4.926948 3.480424 3.713592 4.325789 15 H 2.388201 4.004111 3.044132 2.388312 4.004186 16 H 3.875065 5.465751 4.421728 3.875192 5.465797 17 H 3.713467 4.325813 3.974350 4.398661 4.926871 18 O 3.506496 4.621568 3.001636 2.632508 3.998567 19 O 2.632389 3.998558 3.544765 3.506620 4.621577 20 C 3.868714 3.305739 2.496794 3.439066 2.790098 21 H 4.911059 4.173764 3.342434 4.256156 3.377971 22 C 3.439073 2.790229 2.883426 3.868706 3.305532 23 H 4.256184 3.378096 3.892214 4.911034 4.173518 11 12 13 14 15 11 C 0.000000 12 C 2.327662 0.000000 13 C 1.555873 2.327684 0.000000 14 H 1.093769 3.100377 2.210126 0.000000 15 H 2.939830 1.103009 2.939839 3.880312 0.000000 16 H 3.176288 1.097084 3.176313 3.718251 1.795675 17 H 2.210128 3.100402 1.093768 2.370587 3.880323 18 O 1.438968 1.415194 2.373202 2.037778 2.077940 19 O 2.373171 1.415201 1.438975 3.094939 2.077947 20 C 2.497676 4.539814 2.884821 2.767080 4.792437 21 H 3.335568 5.512503 3.887212 3.338376 5.787094 22 C 2.884840 4.539854 2.497723 3.291174 4.792462 23 H 3.887240 5.512566 3.335636 4.149192 5.787136 16 17 18 19 20 16 H 0.000000 17 H 3.718283 0.000000 18 O 2.055195 3.094982 0.000000 19 O 2.055195 2.037777 2.288988 0.000000 20 C 5.537767 3.291155 3.822841 4.204750 0.000000 21 H 6.474712 4.149162 4.641793 5.235287 1.086657 22 C 5.537813 2.767138 4.204762 3.822912 1.339276 23 H 6.474789 3.338468 5.235315 4.641897 2.147194 21 22 23 21 H 0.000000 22 C 2.147196 0.000000 23 H 2.560804 1.086657 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0144453 1.1482202 1.0553817 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 672.4761182071 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.66D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000251 0.000000 0.000176 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.600006429 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.25D-01 8.71D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-02 3.06D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.03D-05 1.79D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.26D-07 6.86D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-10 1.92D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.35D-13 4.41D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.85D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 390 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 -0.005756773 0.000570804 -0.000318532 2 6 -0.005766927 -0.000566812 -0.000321207 3 1 -0.000636313 -0.000038547 -0.000072733 4 1 -0.000635178 0.000038896 -0.000072544 5 6 -0.000911783 -0.000102156 -0.000602448 6 1 0.000275587 -0.000022332 0.000445903 7 1 0.000219529 0.000075531 -0.000586092 8 6 -0.000912994 0.000105026 -0.000600976 9 1 0.000274694 0.000022286 0.000445085 10 1 0.000218807 -0.000074997 -0.000584712 11 6 0.002772735 -0.000519425 -0.000183134 12 6 0.004924975 -0.000002160 -0.001414142 13 6 0.002772746 0.000521629 -0.000182863 14 1 0.000324792 -0.000190576 -0.000069748 15 1 0.000204974 -0.000000055 -0.000096552 16 1 0.000456413 -0.000000285 -0.000307061 17 1 0.000324807 0.000190767 -0.000069688 18 8 0.007719131 0.000285790 0.000988830 19 8 0.007723750 -0.000290174 0.000992043 20 6 -0.006528941 0.000069604 0.000594189 21 1 -0.000263160 -0.000104485 0.000712987 22 6 -0.006536577 -0.000071901 0.000590914 23 1 -0.000264295 0.000103574 0.000712480 ------------------------------------------------------------------- Cartesian Forces: Max 0.007723750 RMS 0.002164683 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 = 0.000001230 at pt 33 Maximum DWI gradient std dev = 0.007942687 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26264 NET REACTION COORDINATE UP TO THIS POINT = 5.53162 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833540 1.292654 -0.035139 2 6 0 0.833641 -1.292616 -0.035440 3 1 0 0.860630 -2.385431 -0.059767 4 1 0 0.860443 2.385478 -0.059178 5 6 0 0.798752 -0.776977 1.429771 6 1 0 -0.096224 -1.173534 1.919196 7 1 0 1.661788 -1.171582 1.973673 8 6 0 0.798745 0.776641 1.429950 9 1 0 -0.096187 1.173076 1.919552 10 1 0 1.661829 1.171119 1.973867 11 6 0 -0.441237 0.777228 -0.775883 12 6 0 -2.284255 -0.000093 0.403824 13 6 0 -0.441191 -0.777083 -0.776062 14 1 0 -0.448209 1.182197 -1.792122 15 1 0 -2.135280 -0.000226 1.496717 16 1 0 -3.358877 -0.000087 0.182767 17 1 0 -0.448140 -1.181821 -1.792393 18 8 0 -1.691588 1.145006 -0.177493 19 8 0 -1.691549 -1.145033 -0.177779 20 6 0 2.033520 0.669796 -0.727661 21 1 0 2.818898 1.278743 -1.166555 22 6 0 2.033587 -0.669487 -0.727795 23 1 0 2.819027 -1.278263 -1.166812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.585270 0.000000 3 H 3.678268 1.093419 0.000000 4 H 1.093419 3.678268 4.770909 0.000000 5 C 2.535852 1.553688 2.193097 3.495983 0.000000 6 H 3.281154 2.167818 2.510092 4.182791 1.094430 7 H 3.285389 2.176468 2.500032 4.174604 1.093788 8 C 1.553694 2.535825 3.495967 2.193096 1.553618 9 H 2.167834 3.281191 4.182843 2.510066 2.200798 10 H 2.176451 3.285301 4.174522 2.500032 2.199096 11 C 1.561865 2.541225 3.494294 2.189635 2.969518 12 C 3.403605 3.403652 3.974299 3.974223 3.340815 13 C 2.541204 1.561887 2.189657 3.494276 2.530446 14 H 2.177630 3.294506 4.176372 2.482650 3.971633 15 H 3.582179 3.582216 4.133681 4.133612 3.035847 16 H 4.392609 4.392658 4.853135 4.853052 4.409586 17 H 3.294491 2.177641 2.482649 4.176367 3.478646 18 O 2.533443 3.512686 4.357942 2.840005 3.532579 19 O 3.512654 2.533500 2.840093 4.357894 2.986851 20 C 1.519043 2.402070 3.340085 2.183241 2.876164 21 H 2.285157 3.439848 4.299531 2.507327 3.879160 22 C 2.402058 1.519051 2.183244 3.340078 2.488265 23 H 3.439835 2.285162 2.507327 4.299524 3.327919 6 7 8 9 10 6 H 0.000000 7 H 1.758857 0.000000 8 C 2.200798 2.199102 0.000000 9 H 2.346610 2.931012 1.094429 0.000000 10 H 2.931064 2.342701 1.093788 1.758856 0.000000 11 C 3.344841 3.972484 2.530466 2.746111 3.484130 12 C 2.908745 4.405459 3.340830 2.908848 4.405491 13 C 2.746014 3.484134 2.969510 3.344919 3.972442 14 H 4.409903 4.916663 3.478667 3.728341 4.316834 15 H 2.390165 4.002160 3.035866 2.390256 4.002219 16 H 3.877765 5.457730 4.409602 3.877870 5.457770 17 H 3.728245 4.316845 3.971623 4.409982 4.916605 18 O 3.509547 4.608603 2.986859 2.635088 3.984274 19 O 2.634991 3.984259 3.532590 3.509645 4.608610 20 C 3.865169 3.290299 2.488246 3.434629 2.772676 21 H 4.902393 4.147774 3.327906 4.246521 3.348528 22 C 3.434636 2.772772 2.876105 3.865155 3.290139 23 H 4.246541 3.348616 3.879090 4.902365 4.147583 11 12 13 14 15 11 C 0.000000 12 C 2.322209 0.000000 13 C 1.554311 2.322225 0.000000 14 H 1.093979 3.096943 2.207081 0.000000 15 H 2.939205 1.103000 2.939212 3.880824 0.000000 16 H 3.167941 1.097122 3.167959 3.710791 1.795454 17 H 2.207082 3.096961 1.093979 2.364018 3.880831 18 O 1.434123 1.414368 2.369853 2.038235 2.076391 19 O 2.369831 1.414373 1.434128 3.093218 2.076395 20 C 2.477557 4.513556 2.867054 2.748565 4.772387 21 H 3.321538 5.490326 3.873898 3.327858 5.768245 22 C 2.867062 4.513580 2.477586 3.274268 4.772401 23 H 3.873912 5.490365 3.321580 4.137597 5.768269 16 17 18 19 20 16 H 0.000000 17 H 3.710814 0.000000 18 O 2.054477 3.093249 0.000000 19 O 2.054477 2.038234 2.290039 0.000000 20 C 5.509588 3.274259 3.795384 4.179966 0.000000 21 H 6.451432 4.137582 4.619590 5.215026 1.086399 22 C 5.509617 2.748603 4.179969 3.795431 1.339283 23 H 6.451480 3.327917 5.215040 4.619657 2.145883 21 22 23 21 H 0.000000 22 C 2.145885 0.000000 23 H 2.557007 1.086399 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0148879 1.1603377 1.0650109 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.2538434577 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.36D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000120 0.000000 0.000078 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601084148 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.25D-01 8.65D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-02 3.07D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.02D-05 1.79D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.28D-07 6.91D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.77D-10 1.89D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.34D-13 4.79D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.86D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 390 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 -0.002703172 0.000559011 0.000079640 2 6 -0.002708522 -0.000557019 0.000078015 3 1 -0.000306349 -0.000039305 -0.000002835 4 1 -0.000305652 0.000039488 -0.000002807 5 6 -0.000849684 -0.000076489 -0.000117258 6 1 0.000128985 -0.000007530 0.000215898 7 1 0.000047977 0.000056123 -0.000270614 8 6 -0.000851114 0.000078977 -0.000116244 9 1 0.000128207 0.000007557 0.000215451 10 1 0.000047569 -0.000055625 -0.000269687 11 6 0.001143493 -0.000145223 -0.001023391 12 6 0.003091256 -0.000001593 -0.000598807 13 6 0.001142440 0.000147822 -0.001024365 14 1 0.000128396 -0.000034209 -0.000094181 15 1 0.000147030 -0.000000062 -0.000045811 16 1 0.000284456 -0.000000200 -0.000150216 17 1 0.000128280 0.000034533 -0.000094289 18 8 0.004637094 0.000193882 0.000901758 19 8 0.004640404 -0.000197031 0.000904140 20 6 -0.003754031 0.000042390 0.000477260 21 1 -0.000228699 -0.000088704 0.000232244 22 6 -0.003758962 -0.000044841 0.000474354 23 1 -0.000229399 0.000088049 0.000231747 ------------------------------------------------------------------- Cartesian Forces: Max 0.004640404 RMS 0.001237897 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 = 0.000000633 at pt 33 Maximum DWI gradient std dev = 0.008437960 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26254 NET REACTION COORDINATE UP TO THIS POINT = 5.79417 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823857 1.294728 -0.034899 2 6 0 0.823936 -1.294682 -0.035209 3 1 0 0.848276 -2.387537 -0.059341 4 1 0 0.848126 2.387591 -0.058754 5 6 0 0.793307 -0.777121 1.429449 6 1 0 -0.096085 -1.174800 1.927745 7 1 0 1.662264 -1.169753 1.965209 8 6 0 0.793292 0.776798 1.429634 9 1 0 -0.096082 1.174339 1.928072 10 1 0 1.662268 1.169316 1.965446 11 6 0 -0.436876 0.777173 -0.781248 12 6 0 -2.271083 -0.000100 0.402878 13 6 0 -0.436835 -0.777014 -0.781432 14 1 0 -0.443549 1.182422 -1.797629 15 1 0 -2.126072 -0.000229 1.496246 16 1 0 -3.345080 -0.000098 0.178441 17 1 0 -0.443488 -1.182024 -1.797908 18 8 0 -1.677496 1.145614 -0.174154 19 8 0 -1.677445 -1.145651 -0.174432 20 6 0 2.019475 0.669803 -0.725919 21 1 0 2.808106 1.275898 -1.162329 22 6 0 2.019521 -0.669507 -0.726068 23 1 0 2.808197 -1.275448 -1.162614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589410 0.000000 3 H 3.682427 1.093393 0.000000 4 H 1.093393 3.682427 4.775128 0.000000 5 C 2.537284 1.553715 2.193845 3.497593 0.000000 6 H 3.285853 2.171175 2.512183 4.186686 1.094288 7 H 3.282838 2.172574 2.498875 4.173002 1.093748 8 C 1.553719 2.537269 3.497583 2.193846 1.553920 9 H 2.171183 3.285874 4.186715 2.512167 2.201780 10 H 2.172565 3.282789 4.172954 2.498881 2.197954 11 C 1.553817 2.537479 3.491153 2.183272 2.969236 12 C 3.383324 3.383341 3.955237 3.955204 3.323868 13 C 2.537474 1.553824 2.183279 3.491148 2.530069 14 H 2.173970 3.293733 4.175531 2.478819 3.972865 15 H 3.566988 3.567003 4.118961 4.118928 3.021722 16 H 4.370597 4.370616 4.831215 4.831180 4.392612 17 H 3.293731 2.173974 2.478817 4.175533 3.479863 18 O 2.509660 3.497357 4.344636 2.816840 3.517573 19 O 3.497346 2.509681 2.816876 4.344616 2.968647 20 C 1.515765 2.401165 3.341161 2.183567 2.871008 21 H 2.282257 3.437326 4.298636 2.509036 3.871901 22 C 2.401156 1.515769 2.183567 3.341156 2.482224 23 H 3.437317 2.282258 2.509032 4.298632 3.320677 6 7 8 9 10 6 H 0.000000 7 H 1.758755 0.000000 8 C 2.201781 2.197957 0.000000 9 H 2.349139 2.930517 1.094287 0.000000 10 H 2.930547 2.339069 1.093747 1.758754 0.000000 11 C 3.356334 3.967359 2.530082 2.759402 3.479154 12 C 2.904437 4.390920 3.323882 2.904506 4.390945 13 C 2.759346 3.479152 2.969236 3.356383 3.967338 14 H 4.422175 4.911835 3.479875 3.741877 4.312235 15 H 2.384671 3.992393 3.021737 2.384732 3.992431 16 H 3.872462 5.443723 4.392627 3.872531 5.443753 17 H 3.741823 4.312238 3.972863 4.422224 4.911806 18 O 3.507586 4.592580 2.968662 2.630788 3.966418 19 O 2.630722 3.966396 3.517582 3.507647 4.592584 20 C 3.862652 3.279289 2.482213 3.431298 2.760535 21 H 4.897836 4.132271 3.320670 4.242075 3.332759 22 C 3.431302 2.760589 2.870974 3.862643 3.279199 23 H 4.242087 3.332808 3.871861 4.897819 4.132164 11 12 13 14 15 11 C 0.000000 12 C 2.317460 0.000000 13 C 1.554187 2.317467 0.000000 14 H 1.094212 3.095233 2.207281 0.000000 15 H 2.940190 1.102943 2.940194 3.883189 0.000000 16 H 3.159557 1.097197 3.159564 3.704333 1.795158 17 H 2.207282 3.095239 1.094212 2.364445 3.883192 18 O 1.429493 1.413497 2.367388 2.039522 2.074708 19 O 2.367380 1.413499 1.429495 3.094703 2.074711 20 C 2.459319 4.486851 2.851284 2.734562 4.751055 21 H 3.305126 5.465913 3.858649 3.314455 5.748273 22 C 2.851283 4.486859 2.459331 3.262606 4.751059 23 H 3.858651 5.465927 3.305142 4.125314 5.748281 16 17 18 19 20 16 H 0.000000 17 H 3.704340 0.000000 18 O 2.053732 3.094713 0.000000 19 O 2.053733 2.039521 2.291265 0.000000 20 C 5.481339 3.262608 3.768081 4.155385 0.000000 21 H 6.425537 4.125313 4.595007 5.192303 1.086161 22 C 5.481349 2.734580 4.155383 3.768100 1.339310 23 H 6.425555 3.314480 5.192305 4.595033 2.144011 21 22 23 21 H 0.000000 22 C 2.144013 0.000000 23 H 2.551346 1.086161 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0127512 1.1724742 1.0750059 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8569193893 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.09D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000146 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601581314 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 8.64D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-02 3.07D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.02D-05 1.79D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.29D-07 6.86D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.78D-10 1.80D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.35D-13 4.94D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 390 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 -0.000556775 0.000167751 0.000021258 2 6 -0.000558387 -0.000167244 0.000020526 3 1 -0.000070078 -0.000008358 0.000002329 4 1 -0.000069764 0.000008435 0.000002311 5 6 -0.000750997 -0.000026123 -0.000006228 6 1 -0.000013971 -0.000000757 0.000015039 7 1 -0.000064620 0.000019404 -0.000041583 8 6 -0.000752226 0.000027419 -0.000005792 9 1 -0.000014528 0.000000810 0.000014894 10 1 -0.000064749 -0.000019068 -0.000041096 11 6 0.000312475 -0.000002030 -0.000560051 12 6 0.001174214 -0.000000714 0.000136616 13 6 0.000311991 0.000003421 -0.000560810 14 1 0.000018622 0.000011699 -0.000040082 15 1 0.000088705 -0.000000039 0.000005271 16 1 0.000100739 -0.000000088 0.000005843 17 1 0.000018553 -0.000011520 -0.000040164 18 8 0.001459498 0.000055170 0.000473081 19 8 0.001460954 -0.000056309 0.000473952 20 6 -0.000930463 0.000004544 0.000075379 21 1 -0.000083407 -0.000023024 -0.000012134 22 6 -0.000932146 -0.000006125 0.000073844 23 1 -0.000083639 0.000022745 -0.000012403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460954 RMS 0.000391145 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 = 0.000000413 at pt 34 Maximum DWI gradient std dev = 0.010840170 at pt 36 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 = 0.26038 NET REACTION COORDINATE UP TO THIS POINT = 6.05455 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820746 1.295395 -0.037338 2 6 0 0.820811 -1.295345 -0.037654 3 1 0 0.844413 -2.388207 -0.061402 4 1 0 0.844292 2.388265 -0.060818 5 6 0 0.779340 -0.777181 1.426817 6 1 0 -0.112411 -1.176143 1.919378 7 1 0 1.645315 -1.168762 1.968015 8 6 0 0.779300 0.776871 1.427007 9 1 0 -0.112473 1.175667 1.919663 10 1 0 1.645253 1.168365 1.968302 11 6 0 -0.434410 0.777422 -0.787270 12 6 0 -2.255242 -0.000107 0.412878 13 6 0 -0.434371 -0.777252 -0.787459 14 1 0 -0.444651 1.184341 -1.802972 15 1 0 -2.097795 -0.000235 1.504533 16 1 0 -3.331774 -0.000109 0.201046 17 1 0 -0.444592 -1.183924 -1.803260 18 8 0 -1.668814 1.145438 -0.170778 19 8 0 -1.668755 -1.145480 -0.171054 20 6 0 2.016344 0.669788 -0.724546 21 1 0 2.805041 1.274878 -1.162071 22 6 0 2.016378 -0.669509 -0.724710 23 1 0 2.805105 -1.274452 -1.162382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590740 0.000000 3 H 3.683757 1.093375 0.000000 4 H 1.093375 3.683757 4.776472 0.000000 5 C 2.537920 1.553991 2.194182 3.498189 0.000000 6 H 3.287555 2.171425 2.511593 4.188253 1.094078 7 H 3.282289 2.172219 2.499405 4.172558 1.093683 8 C 1.553992 2.537919 3.498188 2.194183 1.554052 9 H 2.171425 3.287554 4.188251 2.511593 2.202690 10 H 2.172220 3.282290 4.172559 2.499405 2.197307 11 C 1.551164 2.536507 3.490484 2.181198 2.965158 12 C 3.367895 3.367896 3.941551 3.941550 3.292508 13 C 2.536507 1.551164 2.181198 3.490484 2.525097 14 H 2.175092 3.296450 4.178259 2.479094 3.972060 15 H 3.545970 3.545972 4.100141 4.100138 2.981207 16 H 4.356441 4.356441 4.817928 4.817928 4.359773 17 H 3.296451 2.175092 2.479093 4.178260 3.478053 18 O 2.497639 3.489037 4.337617 2.805782 3.498891 19 O 3.489036 2.497638 2.805781 4.337616 2.946525 20 C 1.514297 2.400597 3.341334 2.183439 2.872675 21 H 2.280981 3.436208 4.298107 2.509367 3.875145 22 C 2.400597 1.514297 2.183438 3.341334 2.484134 23 H 3.436208 2.280981 2.509367 4.298107 3.324899 6 7 8 9 10 6 H 0.000000 7 H 1.758414 0.000000 8 C 2.202690 2.197307 0.000000 9 H 2.351810 2.930614 1.094079 0.000000 10 H 2.930613 2.337126 1.093683 1.758414 0.000000 11 C 3.353512 3.962888 2.525097 2.754946 3.474336 12 C 2.871294 4.358732 3.292506 2.871289 4.358730 13 C 2.754948 3.474335 2.965156 3.353508 3.962887 14 H 4.420199 4.911760 3.478053 3.737436 4.311666 15 H 2.344484 3.948562 2.981204 2.344478 3.948558 16 H 3.834061 5.409190 4.359771 3.834057 5.409188 17 H 3.737437 4.311665 3.972059 4.420196 4.911761 18 O 3.490112 4.573118 2.946527 2.606349 3.944519 19 O 2.606349 3.944518 3.498887 3.490106 4.573115 20 C 3.863857 3.281435 2.484135 3.432145 2.763643 21 H 4.900444 4.136880 3.324900 4.244858 3.340013 22 C 3.432145 2.763640 2.872675 3.863857 3.281437 23 H 4.244857 3.340010 3.875145 4.900444 4.136882 11 12 13 14 15 11 C 0.000000 12 C 2.315239 0.000000 13 C 1.554674 2.315239 0.000000 14 H 1.094230 3.096957 2.208895 0.000000 15 H 2.936658 1.102951 2.936659 3.882743 0.000000 16 H 3.158487 1.097176 3.158487 3.708704 1.794933 17 H 2.208895 3.096957 1.094230 2.368265 3.882743 18 O 1.428024 1.413090 2.366618 2.040624 2.074430 19 O 2.366618 1.413090 1.428024 3.096716 2.074429 20 C 2.453918 4.470899 2.846732 2.735738 4.726930 21 H 3.298785 5.450918 3.852967 3.313525 5.724901 22 C 2.846732 4.470899 2.453918 3.264364 4.726930 23 H 3.852967 5.450918 3.298785 4.125159 5.724902 16 17 18 19 20 16 H 0.000000 17 H 3.708703 0.000000 18 O 2.053282 3.096715 0.000000 19 O 2.053282 2.040624 2.290918 0.000000 20 C 5.468807 3.264365 3.756766 4.145058 0.000000 21 H 6.414372 4.125160 4.584190 5.182191 1.086096 22 C 5.468807 2.735739 4.145059 3.756766 1.339296 23 H 6.414372 3.313526 5.182191 4.584190 2.143341 21 22 23 21 H 0.000000 22 C 2.143342 0.000000 23 H 2.549330 1.086096 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0119969 1.1808722 1.0820381 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8872140806 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000469 0.000000 0.000062 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601678536 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 8.67D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-02 3.09D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.04D-05 1.78D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.30D-07 6.78D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.77D-10 1.78D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.34D-13 4.84D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.91D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 391 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 0.000005344 0.000003129 -0.000009563 2 6 0.000005384 -0.000003149 -0.000009634 3 1 -0.000001175 0.000000812 -0.000001974 4 1 -0.000001167 -0.000000819 -0.000001964 5 6 -0.000072593 -0.000010628 -0.000021681 6 1 0.000014271 -0.000001554 -0.000010422 7 1 -0.000017549 0.000003643 -0.000006072 8 6 -0.000072716 0.000010791 -0.000021575 9 1 0.000014460 0.000001498 -0.000010530 10 1 -0.000017746 -0.000003695 -0.000006172 11 6 -0.000019230 -0.000005128 -0.000037321 12 6 0.000115502 -0.000000014 0.000124789 13 6 -0.000019276 0.000005148 -0.000037347 14 1 -0.000005071 0.000000453 0.000004026 15 1 0.000014208 0.000000003 -0.000045385 16 1 0.000056288 -0.000000002 0.000037533 17 1 -0.000005072 -0.000000464 0.000004016 18 8 -0.000021652 -0.000022425 -0.000014487 19 8 -0.000021695 0.000022405 -0.000014529 20 6 0.000021603 -0.000000327 0.000032772 21 1 0.000003106 -0.000000101 0.000006409 22 6 0.000021649 0.000000343 0.000032719 23 1 0.000003125 0.000000081 0.000006393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124789 RMS 0.000029073 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 = 0.000000263 at pt 19 Maximum DWI gradient std dev = 0.084020745 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820855 1.295394 -0.037073 2 6 0 0.820920 -1.295344 -0.037389 3 1 0 0.844515 -2.388205 -0.061149 4 1 0 0.844394 2.388263 -0.060565 5 6 0 0.780320 -0.777178 1.427068 6 1 0 -0.111089 -1.176128 1.920224 7 1 0 1.646635 -1.168771 1.967682 8 6 0 0.780281 0.776868 1.427258 9 1 0 -0.111147 1.175653 1.920512 10 1 0 1.646578 1.168372 1.967966 11 6 0 -0.434475 0.777405 -0.786852 12 6 0 -2.256494 -0.000106 0.411695 13 6 0 -0.434435 -0.777235 -0.787041 14 1 0 -0.444493 1.184231 -1.802594 15 1 0 -2.101155 -0.000235 1.503576 16 1 0 -3.332576 -0.000108 0.197840 17 1 0 -0.444434 -1.183815 -1.802882 18 8 0 -1.669002 1.145504 -0.170706 19 8 0 -1.668944 -1.145547 -0.170982 20 6 0 2.016161 0.669788 -0.724847 21 1 0 2.804640 1.274880 -1.162760 22 6 0 2.016195 -0.669509 -0.725011 23 1 0 2.804705 -1.274454 -1.163071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590738 0.000000 3 H 3.683754 1.093374 0.000000 4 H 1.093374 3.683754 4.776468 0.000000 5 C 2.537894 1.553956 2.194156 3.498167 0.000000 6 H 3.287545 2.171429 2.511603 4.188240 1.094063 7 H 3.282235 2.172127 2.499314 4.172513 1.093668 8 C 1.553956 2.537894 3.498167 2.194156 1.554046 9 H 2.171429 3.287545 4.188240 2.511602 2.202668 10 H 2.172127 3.282233 4.172512 2.499314 2.197303 11 C 1.551236 2.536533 3.490494 2.181252 2.965450 12 C 3.368945 3.368946 3.942443 3.942442 3.295006 13 C 2.536533 1.551236 2.181252 3.490494 2.525452 14 H 2.174977 3.296287 4.178095 2.479029 3.972154 15 H 3.548294 3.548296 4.102163 4.102160 2.985363 16 H 4.357120 4.357121 4.818524 4.818523 4.362425 17 H 3.296288 2.174978 2.479028 4.178096 3.478211 18 O 2.497942 3.489302 4.337842 2.806019 3.499824 19 O 3.489301 2.497941 2.806018 4.337841 2.947601 20 C 1.514323 2.400613 3.341343 2.183453 2.872586 21 H 2.281008 3.436227 4.298119 2.509387 3.875051 22 C 2.400612 1.514323 2.183453 3.341343 2.484033 23 H 3.436226 2.281008 2.509386 4.298119 3.324791 6 7 8 9 10 6 H 0.000000 7 H 1.758380 0.000000 8 C 2.202668 2.197303 0.000000 9 H 2.351780 2.930588 1.094063 0.000000 10 H 2.930588 2.337143 1.093668 1.758380 0.000000 11 C 3.353972 3.963089 2.525453 2.755532 3.474573 12 C 2.874274 4.361340 3.295006 2.874274 4.361341 13 C 2.755531 3.474572 2.965450 3.353972 3.963088 14 H 4.420614 4.911661 3.478212 3.738009 4.311607 15 H 2.348762 3.953075 2.985362 2.348761 3.953074 16 H 3.837656 5.412084 4.362425 3.837658 5.412085 17 H 3.738007 4.311606 3.972154 4.420614 4.911661 18 O 3.491283 4.574060 2.947604 2.607875 3.945569 19 O 2.607871 3.945566 3.499822 3.491281 4.574058 20 C 3.863806 3.281244 2.484033 3.432093 2.763408 21 H 4.900378 4.136674 3.324791 4.244788 3.339746 22 C 3.432093 2.763409 2.872585 3.863805 3.281242 23 H 4.244788 3.339747 3.875050 4.900377 4.136672 11 12 13 14 15 11 C 0.000000 12 C 2.315339 0.000000 13 C 1.554640 2.315339 0.000000 14 H 1.094230 3.096625 2.208800 0.000000 15 H 2.937449 1.102875 2.937449 3.883072 0.000000 16 H 3.158027 1.097126 3.158027 3.707482 1.794810 17 H 2.208800 3.096624 1.094230 2.368046 3.883072 18 O 1.428003 1.413068 2.366633 2.040584 2.074293 19 O 2.366633 1.413068 1.428003 3.096660 2.074293 20 C 2.453781 4.471697 2.846606 2.735143 4.729386 21 H 3.298583 5.451567 3.852785 3.312773 5.727311 22 C 2.846606 4.471697 2.453781 3.263820 4.729386 23 H 3.852784 5.451567 3.298583 4.124488 5.727312 16 17 18 19 20 16 H 0.000000 17 H 3.707481 0.000000 18 O 2.053225 3.096658 0.000000 19 O 2.053225 2.040584 2.291051 0.000000 20 C 5.468921 3.263821 3.756835 4.145142 0.000000 21 H 6.414222 4.124490 4.584145 5.182185 1.086095 22 C 5.468921 2.735144 4.145142 3.756834 1.339296 23 H 6.414223 3.312775 5.182185 4.584145 2.143342 21 22 23 21 H 0.000000 22 C 2.143342 0.000000 23 H 2.549333 1.086095 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0119481 1.1805002 1.0817236 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8435481190 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000009 0.000000 -0.000036 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601676918 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011185 0.000000105 -0.000033715 2 6 -0.000011163 -0.000000096 -0.000033736 3 1 -0.000000954 0.000000017 -0.000002809 4 1 -0.000000950 -0.000000001 -0.000002812 5 6 -0.000105481 -0.000001059 -0.000034815 6 1 -0.000010735 -0.000000925 -0.000007955 7 1 -0.000011856 0.000000497 0.000001796 8 6 -0.000105664 0.000001074 -0.000034811 9 1 -0.000010767 0.000000914 -0.000007977 10 1 -0.000011888 -0.000000475 0.000001815 11 6 -0.000000401 0.000001444 -0.000047055 12 6 0.000149176 -0.000000024 0.000145046 13 6 -0.000000386 -0.000001428 -0.000047056 14 1 -0.000002713 0.000001204 -0.000003323 15 1 0.000032950 -0.000000003 0.000007424 16 1 0.000010267 -0.000000003 0.000033038 17 1 -0.000002714 -0.000001197 -0.000003317 18 8 0.000019540 -0.000011947 -0.000005124 19 8 0.000019515 0.000011956 -0.000005192 20 6 0.000023533 -0.000000032 0.000033351 21 1 0.000004196 -0.000000009 0.000006949 22 6 0.000023508 -0.000000038 0.000033323 23 1 0.000004175 0.000000026 0.000006954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149176 RMS 0.000034593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000050 Magnitude of corrector gradient = 0.0002856697 Magnitude of analytic gradient = 0.0002873541 Magnitude of difference = 0.0000031751 Angle between gradients (degrees)= 0.5382 Pt 24 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000156 at pt 17 Maximum DWI gradient std dev = 0.066761911 at pt 141 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 = 0.22703 NET REACTION COORDINATE UP TO THIS POINT = 6.28158 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000987 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 1.230809 1.368405 0.104892 2 6 0 1.231096 -1.368426 0.104649 3 1 0 1.117588 -2.446558 0.008752 4 1 0 1.117068 2.446533 0.009245 5 6 0 0.809476 -0.779156 1.434063 6 1 0 -0.165553 -1.184425 1.723282 7 1 0 1.516910 -1.141190 2.191875 8 6 0 0.809537 0.778784 1.434262 9 1 0 -0.165358 1.184032 1.723980 10 1 0 1.517311 1.140555 2.191886 11 6 0 -0.748512 0.689438 -0.963853 12 6 0 -2.381969 -0.000073 0.437102 13 6 0 -0.748502 -0.689263 -0.964024 14 1 0 -0.466555 1.350578 -1.765007 15 1 0 -2.178194 -0.000214 1.517029 16 1 0 -3.465813 -0.000047 0.259466 17 1 0 -0.466473 -1.350244 -1.765286 18 8 0 -1.792534 1.148805 -0.166578 19 8 0 -1.792545 -1.148810 -0.166888 20 6 0 2.133071 0.706880 -0.702643 21 1 0 2.667078 1.244259 -1.482980 22 6 0 2.133222 -0.706549 -0.702764 23 1 0 2.667369 -1.243684 -1.483171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.736831 0.000000 3 H 3.817853 1.088324 0.000000 4 H 1.088323 3.817855 4.893092 0.000000 5 C 2.560514 1.514048 2.215101 3.539744 0.000000 6 H 3.329558 2.145801 2.485769 4.215081 1.094794 7 H 3.276495 2.118924 2.574776 4.218472 1.098094 8 C 1.514051 2.560487 3.539746 2.215093 1.557939 9 H 2.145862 3.329768 4.215346 2.485728 2.210986 10 H 2.118854 3.276196 4.218203 2.574819 2.181884 11 C 2.349665 3.048828 3.776607 2.741294 3.214669 12 C 3.877533 3.877778 4.291349 4.290945 3.433107 13 C 3.048647 2.349922 2.741655 3.776350 2.861153 14 H 2.525447 3.710878 4.480399 2.618578 4.049453 15 H 3.935550 3.935744 4.372834 4.372497 3.088658 16 H 4.894365 4.894628 5.201522 5.201073 4.501642 17 H 3.710712 2.525615 2.618848 4.480188 3.491421 18 O 3.043440 3.943648 4.628843 3.190736 3.612415 19 O 3.943464 3.043743 3.191218 4.628538 3.077369 20 C 1.379784 2.402535 3.388431 2.136689 2.919883 21 H 2.144672 3.377682 4.271805 2.464697 4.006748 22 C 2.402517 1.379793 2.136679 3.388430 2.514677 23 H 3.377670 2.144671 2.464662 4.271820 3.489671 6 7 8 9 10 6 H 0.000000 7 H 1.747035 0.000000 8 C 2.211001 2.181892 0.000000 9 H 2.368457 2.907852 1.094798 0.000000 10 H 2.908119 2.281745 1.098097 1.747054 0.000000 11 C 3.327447 4.294409 2.861198 2.794484 3.911029 12 C 2.823022 4.425227 3.433170 2.823389 4.425459 13 C 2.794035 3.911014 3.214719 3.327861 4.294404 14 H 4.322616 5.079366 3.491516 3.505922 4.431346 15 H 2.344274 3.925689 3.088725 2.344520 3.926008 16 H 3.799634 5.464790 4.501704 3.799980 5.465047 17 H 3.505447 4.431324 4.049453 4.322986 5.079241 18 O 3.415056 4.664633 3.077398 2.494625 4.064172 19 O 2.494216 4.064026 3.612496 3.415446 4.664778 20 C 3.840030 3.489019 2.514613 3.376234 2.990909 21 H 4.919597 4.529660 3.489617 4.279126 3.851929 22 C 3.376157 2.991268 2.919800 3.840163 3.488572 23 H 4.279054 3.852275 4.006661 4.919753 4.529158 11 12 13 14 15 11 C 0.000000 12 C 2.259708 0.000000 13 C 1.378700 2.259724 0.000000 14 H 1.076315 3.215953 2.209529 0.000000 15 H 2.945231 1.098984 2.945239 3.940318 0.000000 16 H 3.058696 1.098303 3.058713 3.862412 1.799841 17 H 2.209557 3.215991 1.076317 2.700823 3.940325 18 O 1.391635 1.425407 2.259296 2.086603 2.074490 19 O 2.259273 1.425420 1.391631 3.249489 2.074506 20 C 2.893451 4.710031 3.212631 2.881149 4.900401 21 H 3.499082 5.543280 3.959041 3.148094 5.833132 22 C 3.212684 4.710133 2.893595 3.481232 4.900479 23 H 3.959153 5.543450 3.499296 4.078125 5.833258 16 17 18 19 20 16 H 0.000000 17 H 3.862472 0.000000 18 O 2.073942 3.249547 0.000000 19 O 2.073947 2.086605 2.297616 0.000000 20 C 5.724762 3.481178 3.986608 4.375053 0.000000 21 H 6.495904 4.078025 4.650825 5.229447 1.087596 22 C 5.724877 2.881270 4.375089 3.986779 1.413429 23 H 6.496101 3.148319 5.229547 4.651068 2.167810 21 22 23 21 H 0.000000 22 C 2.167809 0.000000 23 H 2.487944 1.087595 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066082 1.0102888 0.9463757 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2061269876 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.004103 -0.000001 -0.003294 Rot= 1.000000 0.000000 -0.000935 0.000000 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506914284 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.25D-01 1.70D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.18D-02 3.02D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.71D-05 1.87D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.65D-07 7.06D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.78D-10 2.95D-06. 59 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.73D-13 6.32D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 5.13D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 393 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 0.003680479 0.001092650 0.001779399 2 6 0.003689205 -0.001087695 0.001773753 3 1 0.000188298 -0.000037215 0.000066099 4 1 0.000191415 0.000037725 0.000065684 5 6 0.000097304 -0.000053022 -0.000198945 6 1 -0.000013124 -0.000009640 -0.000172354 7 1 -0.000137205 0.000026385 0.000099837 8 6 0.000098237 0.000051975 -0.000191075 9 1 -0.000010863 0.000010092 -0.000177427 10 1 -0.000141330 -0.000026912 0.000102098 11 6 -0.003259446 -0.000444520 -0.002725637 12 6 -0.000497733 -0.000002727 0.000180673 13 6 -0.003272398 0.000447913 -0.002727623 14 1 0.000148672 -0.000121881 0.000481142 15 1 -0.000050551 -0.000000802 0.000020062 16 1 -0.000037774 -0.000000666 0.000003688 17 1 0.000149175 0.000124179 0.000482439 18 8 -0.000511308 0.000252147 0.000492971 19 8 -0.000510973 -0.000254787 0.000501354 20 6 0.000272204 0.000633722 0.000147475 21 1 -0.000167194 -0.000024103 -0.000080768 22 6 0.000262018 -0.000636348 0.000158458 23 1 -0.000167107 0.000023531 -0.000081303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003689205 RMS 0.001048030 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 = 0.000002637 at pt 1 Maximum DWI gradient std dev = 0.052273991 at pt 21 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 = 0.26356 NET REACTION COORDINATE UP TO THIS POINT = 0.26356 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247850 1.372904 0.112379 2 6 0 1.248125 -1.372920 0.112130 3 1 0 1.127271 -2.449814 0.012421 4 1 0 1.126803 2.449799 0.012923 5 6 0 0.809815 -0.779289 1.433212 6 1 0 -0.167189 -1.184868 1.714983 7 1 0 1.510559 -1.140338 2.197834 8 6 0 0.809863 0.778918 1.433418 9 1 0 -0.167038 1.184463 1.715591 10 1 0 1.510868 1.139722 2.197917 11 6 0 -0.763560 0.684819 -0.974642 12 6 0 -2.384218 -0.000078 0.437788 13 6 0 -0.763575 -0.684631 -0.974823 14 1 0 -0.454808 1.357744 -1.754567 15 1 0 -2.180851 -0.000220 1.517768 16 1 0 -3.468110 -0.000058 0.259653 17 1 0 -0.454724 -1.357397 -1.754844 18 8 0 -1.794244 1.149719 -0.164961 19 8 0 -1.794247 -1.149730 -0.165257 20 6 0 2.133869 0.709935 -0.701483 21 1 0 2.659725 1.244232 -1.489403 22 6 0 2.134006 -0.709609 -0.701599 23 1 0 2.659996 -1.243671 -1.489590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.745824 0.000000 3 H 3.825925 1.088232 0.000000 4 H 1.088231 3.825930 4.899613 0.000000 5 C 2.562891 1.513199 2.215870 3.541851 0.000000 6 H 3.333597 2.146536 2.484841 4.216898 1.094727 7 H 3.276358 2.114978 2.576367 4.220212 1.098201 8 C 1.513207 2.562866 3.541848 2.215874 1.558207 9 H 2.146557 3.333765 4.217108 2.484789 2.211403 10 H 2.114951 3.276112 4.219989 2.576433 2.181479 11 C 2.387645 3.076075 3.791498 2.768377 3.227519 12 C 3.896523 3.896751 4.302639 4.302287 3.435097 13 C 3.075921 2.387916 2.768722 3.791282 2.878046 14 H 2.526809 3.720358 4.485835 2.611149 4.040806 15 H 3.951782 3.951962 4.382950 4.382662 3.091631 16 H 4.913959 4.914202 5.213440 5.213051 4.503897 17 H 3.720192 2.526960 2.611380 4.485640 3.478069 18 O 3.062852 3.961880 4.639326 3.202244 3.613357 19 O 3.961707 3.063133 3.202664 4.639061 3.077900 20 C 1.373655 2.405160 3.392184 2.133468 2.920245 21 H 2.139078 3.377426 4.271986 2.461753 4.007304 22 C 2.405139 1.373652 2.133460 3.392176 2.513116 23 H 3.377414 2.139063 2.461719 4.271996 3.490213 6 7 8 9 10 6 H 0.000000 7 H 1.746415 0.000000 8 C 2.211416 2.181479 0.000000 9 H 2.369331 2.907162 1.094726 0.000000 10 H 2.907373 2.280060 1.098201 1.746427 0.000000 11 C 3.329485 4.308993 2.878066 2.800507 3.930024 12 C 2.819605 4.423488 3.435152 2.819895 4.423674 13 C 2.800173 3.930026 3.227584 3.329819 4.309017 14 H 4.311076 5.071938 3.478172 3.486379 4.419677 15 H 2.344594 3.922865 3.091689 2.344792 3.923118 16 H 3.797083 5.462960 4.503952 3.797357 5.463166 17 H 3.485992 4.419628 4.040796 4.311350 5.071831 18 O 3.410542 4.663570 3.077935 2.487063 4.062887 19 O 2.486736 4.062762 3.613424 3.410844 4.663686 20 C 3.837246 3.495435 2.513076 3.370697 2.996560 21 H 4.915288 4.538995 3.490185 4.273892 3.863564 22 C 3.370643 2.996819 2.920164 3.837333 3.495070 23 H 4.273841 3.863803 4.007222 4.915399 4.538586 11 12 13 14 15 11 C 0.000000 12 C 2.256231 0.000000 13 C 1.369450 2.256228 0.000000 14 H 1.075378 3.220671 2.207857 0.000000 15 H 2.947898 1.098961 2.947897 3.940998 0.000000 16 H 3.050759 1.098432 3.050751 3.870490 1.799969 17 H 2.207881 3.220698 1.075377 2.715141 3.940993 18 O 1.390692 1.425977 2.254549 2.089069 2.074464 19 O 2.254549 1.425984 1.390683 3.256905 2.074466 20 C 2.910384 4.713297 3.227182 2.868778 4.903692 21 H 3.506679 5.541095 3.962863 3.127861 5.832916 22 C 3.227207 4.713384 2.910541 3.476298 4.903755 23 H 3.962950 5.541246 3.506900 4.066888 5.833024 16 17 18 19 20 16 H 0.000000 17 H 3.870537 0.000000 18 O 2.074635 3.256942 0.000000 19 O 2.074635 2.089074 2.299449 0.000000 20 C 5.728004 3.476240 3.988901 4.379039 0.000000 21 H 6.492905 4.066783 4.647679 5.227072 1.087573 22 C 5.728103 2.868881 4.379067 3.989052 1.419544 23 H 6.493081 3.128062 5.227160 4.647899 2.171289 21 22 23 21 H 0.000000 22 C 2.171292 0.000000 23 H 2.487903 1.087574 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9011619 1.0056513 0.9422723 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4786390168 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.86D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000084 0.000000 0.000130 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.507873833 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 1.59D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.19D-02 2.92D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.83D-05 1.83D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.40D-07 7.07D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.44D-10 2.57D-06. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.25D-13 6.25D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.69D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 392 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 0.006657910 0.001876935 0.003123771 2 6 0.006653432 -0.001876258 0.003121565 3 1 0.000358832 -0.000100092 0.000139925 4 1 0.000359091 0.000100386 0.000139965 5 6 0.000205949 -0.000079900 -0.000319918 6 1 -0.000033563 -0.000012027 -0.000310004 7 1 -0.000243237 0.000040571 0.000196538 8 6 0.000202633 0.000080677 -0.000319416 9 1 -0.000033933 0.000011712 -0.000310773 10 1 -0.000244488 -0.000040439 0.000196812 11 6 -0.005941452 -0.001138692 -0.004651494 12 6 -0.000925500 -0.000000581 0.000292833 13 6 -0.005941326 0.001139360 -0.004652015 14 1 0.000295313 -0.000024473 0.000611739 15 1 -0.000100120 0.000000059 0.000030255 16 1 -0.000073943 -0.000000046 -0.000000164 17 1 0.000295073 0.000024871 0.000612202 18 8 -0.000937434 0.000452744 0.000899980 19 8 -0.000935467 -0.000453548 0.000901788 20 6 0.000445891 0.001088587 0.000323699 21 1 -0.000254036 -0.000017582 -0.000174889 22 6 0.000444594 -0.001089730 0.000322526 23 1 -0.000254219 0.000017465 -0.000174923 ------------------------------------------------------------------- Cartesian Forces: Max 0.006657910 RMS 0.001870698 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 = 0.000003499 at pt 18 Maximum DWI gradient std dev = 0.032833954 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 0.52704 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264726 1.377437 0.120021 2 6 0 1.264991 -1.377450 0.119766 3 1 0 1.138202 -2.453305 0.016925 4 1 0 1.137740 2.453292 0.017429 5 6 0 0.810345 -0.779431 1.432430 6 1 0 -0.168801 -1.185203 1.706084 7 1 0 1.503786 -1.139532 2.204266 8 6 0 0.810386 0.779061 1.432636 9 1 0 -0.168668 1.184794 1.706677 10 1 0 1.504072 1.138922 2.204364 11 6 0 -0.778706 0.680777 -0.985650 12 6 0 -2.386580 -0.000079 0.438465 13 6 0 -0.778720 -0.680587 -0.985829 14 1 0 -0.443773 1.364246 -1.744222 15 1 0 -2.183949 -0.000219 1.518560 16 1 0 -3.470472 -0.000060 0.259533 17 1 0 -0.443690 -1.363897 -1.744499 18 8 0 -1.796042 1.150620 -0.163257 19 8 0 -1.796042 -1.150633 -0.163550 20 6 0 2.134843 0.712768 -0.700516 21 1 0 2.653079 1.244274 -1.495317 22 6 0 2.134978 -0.712444 -0.700633 23 1 0 2.653346 -1.243716 -1.495506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.754887 0.000000 3 H 3.834217 1.088171 0.000000 4 H 1.088171 3.834221 4.906597 0.000000 5 C 2.565338 1.512421 2.216529 3.543997 0.000000 6 H 3.337322 2.146887 2.483867 4.218679 1.094653 7 H 3.276638 2.111580 2.577618 4.221923 1.098300 8 C 1.512427 2.565314 3.543994 2.216534 1.558492 9 H 2.146905 3.337478 4.218879 2.483817 2.211755 10 H 2.111554 3.276406 4.221711 2.577684 2.181104 11 C 2.425584 3.104021 3.808171 2.796559 3.241050 12 C 3.915481 3.915698 4.315102 4.314758 3.437395 13 C 3.103874 2.425843 2.796897 3.807958 2.895319 14 H 2.528744 3.729775 4.491991 2.605882 4.032280 15 H 3.968275 3.968448 4.394227 4.393942 3.095220 16 H 4.933463 4.933696 5.226581 5.226200 4.506496 17 H 3.729616 2.528885 2.606110 4.491798 3.465124 18 O 3.082205 3.980096 4.650863 3.215070 3.614494 19 O 3.979931 3.082473 3.215481 4.650603 3.078668 20 C 1.368273 2.408011 3.395885 2.130512 2.920686 21 H 2.134145 3.377680 4.272449 2.458938 4.007837 22 C 2.407990 1.368271 2.130504 3.395877 2.511792 23 H 3.377667 2.134132 2.458905 4.272459 3.490705 6 7 8 9 10 6 H 0.000000 7 H 1.745801 0.000000 8 C 2.211768 2.181104 0.000000 9 H 2.369998 2.906405 1.094653 0.000000 10 H 2.906604 2.278453 1.098300 1.745811 0.000000 11 C 3.331561 4.324218 2.895339 2.806208 3.949325 12 C 2.816011 4.421691 3.437445 2.816278 4.421866 13 C 2.805893 3.949325 3.241112 3.331876 4.324244 14 H 4.298827 5.064824 3.465225 3.466495 4.408651 15 H 2.345244 3.920155 3.095271 2.345422 3.920391 16 H 3.794483 5.461102 4.506545 3.794736 5.461295 17 H 3.466124 4.408599 4.032266 4.299079 5.064721 18 O 3.405645 4.662491 3.078701 2.479146 4.061591 19 O 2.478838 4.061471 3.614554 3.405924 4.662599 20 C 3.834161 3.502428 2.511756 3.365048 3.002966 21 H 4.910635 4.548661 3.490681 4.268320 3.875430 22 C 3.364994 3.003206 2.920611 3.834245 3.502086 23 H 4.268269 3.875649 4.007760 4.910743 4.548278 11 12 13 14 15 11 C 0.000000 12 C 2.253204 0.000000 13 C 1.361364 2.253202 0.000000 14 H 1.074588 3.224904 2.206511 0.000000 15 H 2.951192 1.098938 2.951192 3.941538 0.000000 16 H 3.042963 1.098562 3.042955 3.877792 1.800081 17 H 2.206531 3.224926 1.074587 2.728143 3.941532 18 O 1.389984 1.426504 2.250531 2.091343 2.074466 19 O 2.250530 1.426510 1.389975 3.263705 2.074468 20 C 2.927643 4.716852 3.242173 2.857097 4.907607 21 H 3.514888 5.539503 3.967607 3.109154 5.833443 22 C 3.242199 4.716937 2.927795 3.471552 4.907669 23 H 3.967696 5.539651 3.515105 4.056534 5.833550 16 17 18 19 20 16 H 0.000000 17 H 3.877835 0.000000 18 O 2.075219 3.263737 0.000000 19 O 2.075219 2.091348 2.301253 0.000000 20 C 5.731437 3.471494 3.991518 4.383201 0.000000 21 H 6.490435 4.056430 4.645194 5.225310 1.087555 22 C 5.731534 2.857197 4.383229 3.991664 1.425212 23 H 6.490608 3.109353 5.225398 4.645409 2.174554 21 22 23 21 H 0.000000 22 C 2.174557 0.000000 23 H 2.487990 1.087556 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8954691 1.0008458 0.9380376 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7033279941 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.79D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000099 0.000000 0.000152 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.509303998 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 1.47D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.19D-02 2.65D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.49D-05 1.77D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.25D-07 6.92D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.11D-10 2.16D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.79D-13 5.90D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.20D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 390 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 0.008809410 0.002467358 0.004185991 2 6 0.008804936 -0.002466177 0.004183244 3 1 0.000530089 -0.000153749 0.000225326 4 1 0.000530345 0.000153798 0.000225365 5 6 0.000371198 -0.000101792 -0.000376139 6 1 -0.000048532 -0.000010041 -0.000428757 7 1 -0.000334927 0.000047607 0.000284095 8 6 0.000368243 0.000102437 -0.000375660 9 1 -0.000049121 0.000009877 -0.000429322 10 1 -0.000335812 -0.000047463 0.000284651 11 6 -0.007960716 -0.001417959 -0.006159252 12 6 -0.001306634 -0.000000511 0.000371728 13 6 -0.007959311 0.001419144 -0.006158147 14 1 0.000367840 0.000030466 0.000684681 15 1 -0.000152953 0.000000039 0.000038803 16 1 -0.000103554 -0.000000061 -0.000015173 17 1 0.000367740 -0.000030487 0.000684637 18 8 -0.001308676 0.000603890 0.001240357 19 8 -0.001307274 -0.000604876 0.001242051 20 6 0.000650956 0.001343950 0.000370124 21 1 -0.000291429 -0.000010967 -0.000223746 22 6 0.000649748 -0.001345298 0.000368980 23 1 -0.000291564 0.000010817 -0.000223835 ------------------------------------------------------------------- Cartesian Forces: Max 0.008809410 RMS 0.002485652 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 = 0.000003299 at pt 28 Maximum DWI gradient std dev = 0.020020436 at pt 24 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 0.79054 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281439 1.381969 0.127814 2 6 0 1.281697 -1.381980 0.127554 3 1 0 1.150573 -2.457054 0.022400 4 1 0 1.150116 2.457042 0.022904 5 6 0 0.811104 -0.779579 1.431750 6 1 0 -0.170361 -1.185413 1.696591 7 1 0 1.496587 -1.138799 2.211205 8 6 0 0.811140 0.779210 1.431957 9 1 0 -0.170241 1.185001 1.697173 10 1 0 1.496858 1.138192 2.211316 11 6 0 -0.793934 0.677346 -0.996862 12 6 0 -2.389107 -0.000080 0.439115 13 6 0 -0.793945 -0.677154 -0.997038 14 1 0 -0.433946 1.369990 -1.734429 15 1 0 -2.187572 -0.000218 1.519387 16 1 0 -3.472943 -0.000061 0.259036 17 1 0 -0.433864 -1.369640 -1.734707 18 8 0 -1.797944 1.151503 -0.161476 19 8 0 -1.797943 -1.151518 -0.161767 20 6 0 2.136016 0.715344 -0.699750 21 1 0 2.647307 1.244384 -1.500643 22 6 0 2.136149 -0.715023 -0.699870 23 1 0 2.647572 -1.243829 -1.500834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.763949 0.000000 3 H 3.842699 1.088134 0.000000 4 H 1.088133 3.842701 4.914096 0.000000 5 C 2.567830 1.511711 2.217077 3.546194 0.000000 6 H 3.340693 2.146855 2.482913 4.220470 1.094585 7 H 3.277359 2.108771 2.578448 4.223598 1.098397 8 C 1.511717 2.567807 3.546191 2.217083 1.558788 9 H 2.146872 3.340841 4.220661 2.482863 2.212026 10 H 2.108747 3.277137 4.223395 2.578516 2.180786 11 C 2.463446 3.132631 3.826809 2.826053 3.255293 12 C 3.934447 3.934656 4.328938 4.328600 3.440101 13 C 3.132490 2.463691 2.826384 3.826596 2.913020 14 H 2.531924 3.739485 4.499268 2.603681 4.024361 15 H 3.985091 3.985259 4.406839 4.406557 3.099539 16 H 4.952916 4.953139 5.241156 5.240781 4.509542 17 H 3.739332 2.532058 2.603908 4.499076 3.453197 18 O 3.101516 3.998283 4.663609 3.229472 3.615879 19 O 3.998125 3.101774 3.229875 4.663353 3.079734 20 C 1.363655 2.411029 3.399516 2.127849 2.921212 21 H 2.129883 3.378418 4.273233 2.456281 4.008366 22 C 2.411009 1.363654 2.127841 3.399508 2.510720 23 H 3.378406 2.129871 2.456249 4.273242 3.491159 6 7 8 9 10 6 H 0.000000 7 H 1.745198 0.000000 8 C 2.212039 2.180785 0.000000 9 H 2.370414 2.905614 1.094584 0.000000 10 H 2.905805 2.276992 1.098398 1.745208 0.000000 11 C 3.333676 4.340111 2.913040 2.811500 3.968944 12 C 2.812310 4.419910 3.440147 2.812560 4.420077 13 C 2.811195 3.968939 3.255351 3.333977 4.340137 14 H 4.286194 5.058558 3.453297 3.446688 4.398936 15 H 2.346322 3.917653 3.099585 2.346482 3.917877 16 H 3.791921 5.459296 4.509587 3.792157 5.459481 17 H 3.446328 4.398881 4.024345 4.286431 5.058460 18 O 3.400385 4.661442 3.079766 2.470854 4.060301 19 O 2.470560 4.060183 3.615934 3.400646 4.661546 20 C 3.830758 3.510040 2.510688 3.359262 3.010255 21 H 4.905657 4.558678 3.491138 4.262409 3.887603 22 C 3.359208 3.010479 2.921141 3.830841 3.509716 23 H 4.262357 3.887805 4.008295 4.905765 4.558314 11 12 13 14 15 11 C 0.000000 12 C 2.250669 0.000000 13 C 1.354499 2.250668 0.000000 14 H 1.073943 3.228629 2.205480 0.000000 15 H 2.955135 1.098910 2.955137 3.942080 0.000000 16 H 3.035333 1.098694 3.035327 3.884128 1.800185 17 H 2.205497 3.228649 1.073942 2.739630 3.942073 18 O 1.389507 1.427000 2.247257 2.093420 2.074506 19 O 2.247255 1.427005 1.389500 3.269825 2.074508 20 C 2.945221 4.720761 3.257622 2.846722 4.912231 21 H 3.523843 5.538666 3.973429 3.092661 5.834867 22 C 3.257650 4.720844 2.945368 3.467416 4.912291 23 H 3.973521 5.538813 3.524056 4.047514 5.834974 16 17 18 19 20 16 H 0.000000 17 H 3.884167 0.000000 18 O 2.075705 3.269852 0.000000 19 O 2.075705 2.093425 2.303021 0.000000 20 C 5.735111 3.467359 3.994498 4.387554 0.000000 21 H 6.488650 4.047410 4.643517 5.224288 1.087535 22 C 5.735205 2.846819 4.387582 3.994642 1.430367 23 H 6.488821 3.092859 5.224377 4.643730 2.177564 21 22 23 21 H 0.000000 22 C 2.177567 0.000000 23 H 2.488214 1.087535 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8895233 0.9958440 0.9336611 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.8740035841 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.72D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000109 0.000000 0.000169 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.511071755 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.23D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.17D-02 2.62D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.33D-05 1.70D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.09D-07 6.64D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.81D-10 1.88D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.38D-13 5.43D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.72D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 389 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 0.010230813 0.002844513 0.004949586 2 6 0.010226227 -0.002843266 0.004946604 3 1 0.000694674 -0.000199196 0.000315820 4 1 0.000694933 0.000199188 0.000315873 5 6 0.000576460 -0.000118379 -0.000365231 6 1 -0.000055485 -0.000003837 -0.000527644 7 1 -0.000411283 0.000049474 0.000358256 8 6 0.000573784 0.000119094 -0.000364564 9 1 -0.000056038 0.000003712 -0.000528112 10 1 -0.000412075 -0.000049399 0.000358832 11 6 -0.009374099 -0.001430328 -0.007232171 12 6 -0.001638580 -0.000000471 0.000410737 13 6 -0.009371991 0.001431652 -0.007230486 14 1 0.000373369 0.000055337 0.000692560 15 1 -0.000206168 0.000000032 0.000044769 16 1 -0.000128083 -0.000000062 -0.000037907 17 1 0.000373282 -0.000055437 0.000692425 18 8 -0.001613328 0.000688221 0.001500488 19 8 -0.001612251 -0.000689341 0.001502183 20 6 0.000854753 0.001428715 0.000339962 21 1 -0.000286316 -0.000003711 -0.000240300 22 6 0.000853817 -0.001430062 0.000338717 23 1 -0.000286416 0.000003551 -0.000240396 ------------------------------------------------------------------- Cartesian Forces: Max 0.010230813 RMS 0.002906802 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 = 0.000002887 at pt 28 Maximum DWI gradient std dev = 0.014672712 at pt 24 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.05404 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297991 1.386448 0.135729 2 6 0 1.298242 -1.386457 0.135464 3 1 0 1.164508 -2.461056 0.028923 4 1 0 1.164055 2.461045 0.029428 5 6 0 0.812119 -0.779727 1.431199 6 1 0 -0.171839 -1.185478 1.686505 7 1 0 1.488964 -1.138171 2.218651 8 6 0 0.812151 0.779359 1.431407 9 1 0 -0.171729 1.185065 1.687080 10 1 0 1.489222 1.137566 2.218774 11 6 0 -0.809238 0.674491 -1.008234 12 6 0 -2.391831 -0.000081 0.439725 13 6 0 -0.809244 -0.674297 -1.008407 14 1 0 -0.425670 1.374930 -1.725550 15 1 0 -2.191762 -0.000217 1.520230 16 1 0 -3.475551 -0.000062 0.258125 17 1 0 -0.425591 -1.374580 -1.725829 18 8 0 -1.799952 1.152349 -0.159634 19 8 0 -1.799950 -1.152365 -0.159923 20 6 0 2.137383 0.717650 -0.699177 21 1 0 2.642505 1.244556 -1.505346 22 6 0 2.137515 -0.717331 -0.699298 23 1 0 2.642768 -1.244004 -1.505537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.772905 0.000000 3 H 3.851301 1.088117 0.000000 4 H 1.088117 3.851302 4.922102 0.000000 5 C 2.570337 1.511081 2.217527 3.548440 0.000000 6 H 3.343667 2.146453 2.482036 4.222280 1.094526 7 H 3.278527 2.106583 2.578800 4.225237 1.098491 8 C 1.511086 2.570314 3.548438 2.217533 1.559087 9 H 2.146468 3.343808 4.222466 2.481987 2.212203 10 H 2.106559 3.278314 4.225041 2.578870 2.180540 11 C 2.501189 3.161807 3.847470 2.856992 3.270227 12 C 3.953437 3.953637 4.344272 4.343939 3.443278 13 C 3.161671 2.501422 2.857317 3.847257 2.931145 14 H 2.536829 3.749734 4.507952 2.605152 4.017429 15 H 4.002257 4.002420 4.420891 4.420612 3.104652 16 H 4.972334 4.972548 5.257297 5.256929 4.513103 17 H 3.749588 2.536958 2.605379 4.507763 3.442761 18 O 3.120784 4.016394 4.677635 3.245577 3.617538 19 O 4.016244 3.121032 3.245974 4.677383 3.081141 20 C 1.359756 2.414136 3.403056 2.125478 2.921809 21 H 2.126258 3.379576 4.274344 2.453811 4.008906 22 C 2.414116 1.359756 2.125471 3.403049 2.509898 23 H 3.379565 2.126248 2.453780 4.274354 3.491597 6 7 8 9 10 6 H 0.000000 7 H 1.744615 0.000000 8 C 2.212215 2.180540 0.000000 9 H 2.370543 2.904806 1.094525 0.000000 10 H 2.904989 2.275737 1.098491 1.744624 0.000000 11 C 3.335773 4.356635 2.931168 2.816349 3.988851 12 C 2.808557 4.418189 3.443321 2.808793 4.418351 13 C 2.816052 3.988841 3.270281 3.336062 4.356661 14 H 4.273434 5.053536 3.442860 3.427328 4.390996 15 H 2.347888 3.915415 3.104694 2.348035 3.915630 16 H 3.789459 5.457597 4.513145 3.789681 5.457776 17 H 3.426978 4.390938 4.017413 4.273661 5.053442 18 O 3.394763 4.660439 3.081171 2.462221 4.059028 19 O 2.461938 4.058912 3.617590 3.395011 4.660539 20 C 3.826994 3.518272 2.509868 3.353312 3.018423 21 H 4.900358 4.569048 3.491578 4.256176 3.900074 22 C 3.353257 3.018635 2.921742 3.827077 3.517964 23 H 4.256122 3.900262 4.008841 4.900467 4.568702 11 12 13 14 15 11 C 0.000000 12 C 2.248607 0.000000 13 C 1.348789 2.248607 0.000000 14 H 1.073443 3.231850 2.204712 0.000000 15 H 2.959685 1.098872 2.959687 3.942740 0.000000 16 H 3.027857 1.098831 3.027853 3.889389 1.800284 17 H 2.204727 3.231868 1.073443 2.749510 3.942732 18 O 1.389239 1.427461 2.244673 2.095301 2.074576 19 O 2.244670 1.427466 1.389234 3.275218 2.074578 20 C 2.963099 4.725041 3.273493 2.838081 4.917581 21 H 3.533641 5.538678 3.980391 3.078828 5.837269 22 C 3.273524 4.725123 2.963240 3.464198 4.917641 23 H 3.980487 5.538824 3.533849 4.040115 5.837376 16 17 18 19 20 16 H 0.000000 17 H 3.889426 0.000000 18 O 2.076104 3.275241 0.000000 19 O 2.076104 2.095305 2.304713 0.000000 20 C 5.739039 3.464142 3.997834 4.392077 0.000000 21 H 6.487643 4.040012 4.642722 5.224059 1.087514 22 C 5.739133 2.838178 4.392105 3.997975 1.434981 23 H 6.487814 3.079027 5.224148 4.642932 2.180302 21 22 23 21 H 0.000000 22 C 2.180305 0.000000 23 H 2.488560 1.087514 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8833702 0.9906393 0.9291508 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 646.9926246414 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.67D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000116 0.000000 0.000179 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.513060003 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.23D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.15D-02 2.74D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.09D-05 1.63D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.93D-07 6.67D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.55D-10 1.86D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.03D-13 5.18D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.32D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 389 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 0.011048489 0.003024005 0.005436066 2 6 0.011044043 -0.003022767 0.005432965 3 1 0.000844584 -0.000233869 0.000404252 4 1 0.000844848 0.000233936 0.000404318 5 6 0.000802235 -0.000127923 -0.000298785 6 1 -0.000054690 0.000005531 -0.000604645 7 1 -0.000470476 0.000046458 0.000416058 8 6 0.000799817 0.000128610 -0.000297884 9 1 -0.000055237 -0.000005589 -0.000605037 10 1 -0.000471181 -0.000046416 0.000416650 11 6 -0.010265701 -0.001283281 -0.007903929 12 6 -0.001925357 -0.000000497 0.000410597 13 6 -0.010263438 0.001284539 -0.007901983 14 1 0.000322351 0.000057239 0.000643141 15 1 -0.000256877 0.000000046 0.000047552 16 1 -0.000148273 -0.000000048 -0.000065507 17 1 0.000322241 -0.000057293 0.000643025 18 8 -0.001846384 0.000708208 0.001675883 19 8 -0.001845367 -0.000709341 0.001677523 20 6 0.001037823 0.001389516 0.000267922 21 1 -0.000250167 0.000003158 -0.000232411 22 6 0.001036964 -0.001390932 0.000266736 23 1 -0.000250246 -0.000003291 -0.000232504 ------------------------------------------------------------------- Cartesian Forces: Max 0.011048489 RMS 0.003162415 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 = 0.000002391 at pt 28 Maximum DWI gradient std dev = 0.011512386 at pt 25 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.31755 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314385 1.390817 0.143728 2 6 0 1.314630 -1.390824 0.143459 3 1 0 1.180065 -2.465283 0.036529 4 1 0 1.179617 2.465273 0.037036 5 6 0 0.813410 -0.779872 1.430801 6 1 0 -0.173197 -1.185383 1.675855 7 1 0 1.480947 -1.137682 2.226568 8 6 0 0.813439 0.779505 1.431010 9 1 0 -0.173097 1.184970 1.676424 10 1 0 1.481194 1.137077 2.226702 11 6 0 -0.824609 0.672158 -1.019713 12 6 0 -2.394781 -0.000081 0.440272 13 6 0 -0.824612 -0.671963 -1.019884 14 1 0 -0.419235 1.379046 -1.717915 15 1 0 -2.196555 -0.000217 1.521064 16 1 0 -3.478325 -0.000063 0.256764 17 1 0 -0.419158 -1.378696 -1.718196 18 8 0 -1.802061 1.153136 -0.157747 19 8 0 -1.802058 -1.153153 -0.158034 20 6 0 2.138933 0.719688 -0.698775 21 1 0 2.638739 1.244785 -1.509398 22 6 0 2.139064 -0.719371 -0.698898 23 1 0 2.639001 -1.244235 -1.509591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.781642 0.000000 3 H 3.859928 1.088119 0.000000 4 H 1.088118 3.859928 4.930556 0.000000 5 C 2.572824 1.510540 2.217890 3.550726 0.000000 6 H 3.346210 2.145710 2.481300 4.224112 1.094479 7 H 3.280133 2.105014 2.578628 4.226835 1.098580 8 C 1.510544 2.572802 3.550724 2.217896 1.559378 9 H 2.145724 3.346345 4.224292 2.481251 2.212268 10 H 2.104991 3.279928 4.226645 2.578699 2.180387 11 C 2.538772 3.191427 3.870130 2.889446 3.285806 12 C 3.972462 3.972656 4.361164 4.360837 3.446987 13 C 3.191295 2.538993 2.889764 3.869918 2.949681 14 H 2.543873 3.760742 4.518263 2.610760 4.011827 15 H 4.019792 4.019950 4.436435 4.436160 3.110611 16 H 4.991733 4.991940 5.275075 5.274712 4.517240 17 H 3.760603 2.543998 2.610986 4.518077 3.434238 18 O 3.140003 4.034380 4.692950 3.263441 3.619488 19 O 4.034236 3.140243 3.263832 4.692701 3.082922 20 C 1.356505 2.417250 3.406485 2.123387 2.922462 21 H 2.123220 3.381071 4.275772 2.451547 4.009467 22 C 2.417231 1.356506 2.123380 3.406478 2.509310 23 H 3.381061 2.123211 2.451518 4.275781 3.492036 6 7 8 9 10 6 H 0.000000 7 H 1.744061 0.000000 8 C 2.212281 2.180386 0.000000 9 H 2.370353 2.904002 1.094478 0.000000 10 H 2.904180 2.274759 1.098580 1.744069 0.000000 11 C 3.337797 4.373722 2.949707 2.820745 4.009001 12 C 2.804825 4.416589 3.447027 2.805049 4.416746 13 C 2.820452 4.008983 3.285857 3.338075 4.373749 14 H 4.260810 5.050104 3.434336 3.408780 4.385222 15 H 2.350012 3.913512 3.110649 2.350146 3.913719 16 H 3.787173 5.456068 4.517280 3.787383 5.456241 17 H 3.408438 4.385162 4.011811 4.261029 5.050016 18 O 3.388800 4.659500 3.082952 2.453308 4.057785 19 O 2.453034 4.057669 3.619538 3.389036 4.659598 20 C 3.822840 3.527095 2.509282 3.347169 3.027416 21 H 4.894746 4.579746 3.492020 4.249642 3.912793 22 C 3.347113 3.027615 2.922400 3.822925 3.526801 23 H 4.249587 3.912969 4.009406 4.894857 4.579416 11 12 13 14 15 11 C 0.000000 12 C 2.246977 0.000000 13 C 1.344121 2.246978 0.000000 14 H 1.073081 3.234586 2.204136 0.000000 15 H 2.964772 1.098820 2.964774 3.943630 0.000000 16 H 3.020511 1.098973 3.020508 3.893498 1.800386 17 H 2.204148 3.234601 1.073081 2.757742 3.943621 18 O 1.389150 1.427884 2.242693 2.096990 2.074670 19 O 2.242690 1.427888 1.389147 3.279857 2.074671 20 C 2.981248 4.729700 3.289742 2.831541 4.923658 21 H 3.544357 5.539606 3.988527 3.068014 5.840702 22 C 3.289777 4.729782 2.981385 3.462173 4.923719 23 H 3.988626 5.539752 3.544563 4.034577 5.840809 16 17 18 19 20 16 H 0.000000 17 H 3.893532 0.000000 18 O 2.076427 3.279877 0.000000 19 O 2.076426 2.096994 2.306289 0.000000 20 C 5.743230 3.462119 4.001503 4.396742 0.000000 21 H 6.487484 4.034474 4.642851 5.224650 1.087493 22 C 5.743322 2.831638 4.396770 4.001642 1.439059 23 H 6.487654 3.068213 5.224739 4.643060 2.182770 21 22 23 21 H 0.000000 22 C 2.182772 0.000000 23 H 2.489020 1.087494 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8770711 0.9852325 0.9245192 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 646.0639721252 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.62D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000120 0.000000 0.000182 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.515172384 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.23D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-02 2.83D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.83D-05 1.56D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D-07 6.92D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.32D-10 1.80D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.73D-13 5.07D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.97D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 390 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 0.011394439 0.003035064 0.005682617 2 6 0.011390190 -0.003033908 0.005679566 3 1 0.000972778 -0.000256180 0.000484222 4 1 0.000973076 0.000256158 0.000484314 5 6 0.001031097 -0.000129787 -0.000192509 6 1 -0.000047019 0.000016772 -0.000659066 7 1 -0.000511608 0.000039210 0.000455910 8 6 0.001028910 0.000130576 -0.000191549 9 1 -0.000047503 -0.000016819 -0.000659395 10 1 -0.000512253 -0.000039224 0.000456483 11 6 -0.010734666 -0.001067026 -0.008227300 12 6 -0.002169535 -0.000000386 0.000373551 13 6 -0.010732310 0.001068463 -0.008225357 14 1 0.000231473 0.000045906 0.000548919 15 1 -0.000302909 0.000000026 0.000046944 16 1 -0.000164693 -0.000000056 -0.000095622 17 1 0.000231379 -0.000046054 0.000548710 18 8 -0.002008314 0.000673813 0.001770276 19 8 -0.002007516 -0.000675110 0.001772026 20 6 0.001187356 0.001274375 0.000182385 21 1 -0.000194519 0.000009199 -0.000208072 22 6 0.001186732 -0.001275669 0.000181122 23 1 -0.000194585 -0.000009341 -0.000208174 ------------------------------------------------------------------- Cartesian Forces: Max 0.011394439 RMS 0.003284466 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 = 0.000001899 at pt 28 Maximum DWI gradient std dev = 0.009295763 at pt 24 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.58105 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330624 1.395020 0.151773 2 6 0 1.330862 -1.395025 0.151499 3 1 0 1.197238 -2.469681 0.045210 4 1 0 1.196795 2.469672 0.045718 5 6 0 0.814997 -0.780008 1.430574 6 1 0 -0.174389 -1.185118 1.664695 7 1 0 1.472593 -1.137365 2.234888 8 6 0 0.815023 0.779642 1.430785 9 1 0 -0.174298 1.184704 1.665260 10 1 0 1.472831 1.136760 2.235032 11 6 0 -0.840042 0.670279 -1.031238 12 6 0 -2.397985 -0.000082 0.440732 13 6 0 -0.840042 -0.670081 -1.031406 14 1 0 -0.414856 1.382356 -1.711798 15 1 0 -2.201976 -0.000216 1.521860 16 1 0 -3.481288 -0.000064 0.254914 17 1 0 -0.414782 -1.382005 -1.712081 18 8 0 -1.804263 1.153845 -0.155836 19 8 0 -1.804259 -1.153864 -0.156121 20 6 0 2.140652 0.721470 -0.698521 21 1 0 2.636045 1.245067 -1.512789 22 6 0 2.140781 -0.721155 -0.698646 23 1 0 2.636306 -1.244518 -1.512984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.790045 0.000000 3 H 3.868470 1.088135 0.000000 4 H 1.088134 3.868469 4.939353 0.000000 5 C 2.575257 1.510097 2.218183 3.553029 0.000000 6 H 3.348299 2.144669 2.480766 4.225958 1.094445 7 H 3.282148 2.104040 2.577902 4.228386 1.098662 8 C 1.510101 2.575236 3.553028 2.218188 1.559651 9 H 2.144683 3.348430 4.226134 2.480716 2.212211 10 H 2.104018 3.281951 4.228202 2.577974 2.180344 11 C 2.576151 3.221362 3.894689 2.923415 3.301970 12 C 3.991532 3.991719 4.379610 4.379288 3.451278 13 C 3.221234 2.576361 2.923726 3.894478 2.968599 14 H 2.553382 3.772699 4.530355 2.620790 4.007850 15 H 4.037707 4.037861 4.453471 4.453199 3.117456 16 H 5.011126 5.011327 5.294487 5.294130 4.522007 17 H 3.772567 2.553503 2.621016 4.530172 3.427979 18 O 3.159162 4.052185 4.709498 3.283043 3.621741 19 O 4.052048 3.159394 3.283427 4.709254 3.085104 20 C 1.353815 2.420298 3.409781 2.121549 2.923156 21 H 2.120702 3.382816 4.277485 2.449499 4.010054 22 C 2.420281 1.353816 2.121542 3.409775 2.508933 23 H 3.382807 2.120694 2.449471 4.277494 3.492488 6 7 8 9 10 6 H 0.000000 7 H 1.743545 0.000000 8 C 2.212223 2.180343 0.000000 9 H 2.369822 2.903228 1.094445 0.000000 10 H 2.903400 2.274125 1.098663 1.743552 0.000000 11 C 3.339708 4.391291 2.968629 2.824704 4.029331 12 C 2.801210 4.415176 3.451317 2.801423 4.415330 13 C 2.824415 4.029307 3.302018 3.339978 4.391319 14 H 4.248583 5.048544 3.428074 3.391380 4.381912 15 H 2.352765 3.912029 3.117491 2.352887 3.912228 16 H 3.785157 5.454785 4.522045 3.785357 5.454954 17 H 3.391043 4.381849 4.007835 4.248795 5.048462 18 O 3.382539 4.658647 3.085133 2.444203 4.056585 19 O 2.443936 4.056470 3.621788 3.382765 4.658743 20 C 3.818282 3.536447 2.508908 3.340814 3.037134 21 H 4.888839 4.590717 3.492473 4.242837 3.925680 22 C 3.340757 3.037323 2.923098 3.818369 3.536167 23 H 4.242780 3.925845 4.009997 4.888952 4.590402 11 12 13 14 15 11 C 0.000000 12 C 2.245722 0.000000 13 C 1.340360 2.245724 0.000000 14 H 1.072846 3.236869 2.203683 0.000000 15 H 2.970309 1.098752 2.970311 3.944850 0.000000 16 H 3.013258 1.099124 3.013257 3.896414 1.800497 17 H 2.203693 3.236882 1.072847 2.764361 3.944842 18 O 1.389204 1.428267 2.241217 2.098496 2.074776 19 O 2.241214 1.428270 1.389202 3.283745 2.074777 20 C 2.999643 4.734739 3.306322 2.827388 4.930449 21 H 3.556045 5.541489 3.997838 3.060466 5.845192 22 C 3.306359 4.734820 2.999774 3.461578 4.930510 23 H 3.997940 5.541635 3.556247 4.031078 5.845300 16 17 18 19 20 16 H 0.000000 17 H 3.896445 0.000000 18 O 2.076688 3.283762 0.000000 19 O 2.076688 2.098501 2.307709 0.000000 20 C 5.747682 3.461525 4.005472 4.401521 0.000000 21 H 6.488211 4.030976 4.643919 5.226061 1.087475 22 C 5.747774 2.827486 4.401550 4.005610 1.442624 23 H 6.488381 3.060667 5.226151 4.644127 2.184979 21 22 23 21 H 0.000000 22 C 2.184981 0.000000 23 H 2.489585 1.087475 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8706951 0.9796313 0.9197809 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 645.0946508723 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.58D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000122 0.000000 0.000178 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.517333628 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-01 1.21D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.12D-02 2.91D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.57D-05 1.49D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.67D-07 7.07D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.13D-10 1.74D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.49D-13 5.04D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.68D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 390 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 0.011388244 0.002914783 0.005734957 2 6 0.011384436 -0.002913736 0.005731992 3 1 0.001074093 -0.000265310 0.000550831 4 1 0.001074384 0.000265485 0.000550928 5 6 0.001249376 -0.000124830 -0.000063304 6 1 -0.000033429 0.000028719 -0.000691234 7 1 -0.000534733 0.000028950 0.000477820 8 6 0.001247419 0.000125474 -0.000062121 9 1 -0.000033937 -0.000028672 -0.000691514 10 1 -0.000535288 -0.000028951 0.000478395 11 6 -0.010876320 -0.000841270 -0.008266344 12 6 -0.002372890 -0.000000475 0.000303448 13 6 -0.010874369 0.000842365 -0.008264432 14 1 0.000117720 0.000029443 0.000425392 15 1 -0.000342954 0.000000060 0.000042960 16 1 -0.000177624 -0.000000023 -0.000126472 17 1 0.000117560 -0.000029411 0.000425307 18 8 -0.002105593 0.000599426 0.001794019 19 8 -0.002104572 -0.000600542 0.001795564 20 6 0.001299383 0.001121917 0.000101927 21 1 -0.000129741 0.000014275 -0.000174435 22 6 0.001298641 -0.001123319 0.000100853 23 1 -0.000129805 -0.000014357 -0.000174537 ------------------------------------------------------------------- Cartesian Forces: Max 0.011388244 RMS 0.003303810 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 = 0.000001460 at pt 28 Maximum DWI gradient std dev = 0.007730148 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.84455 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346708 1.399005 0.159827 2 6 0 1.346941 -1.399009 0.159549 3 1 0 1.215955 -2.474178 0.054915 4 1 0 1.215517 2.474171 0.055425 5 6 0 0.816892 -0.780130 1.430532 6 1 0 -0.175363 -1.184677 1.653113 7 1 0 1.463986 -1.137246 2.243525 8 6 0 0.816915 0.779765 1.430745 9 1 0 -0.175280 1.184264 1.653673 10 1 0 1.464216 1.136640 2.243680 11 6 0 -0.855531 0.668781 -1.042747 12 6 0 -2.401463 -0.000083 0.441075 13 6 0 -0.855529 -0.668582 -1.042912 14 1 0 -0.412679 1.384913 -1.707409 15 1 0 -2.208046 -0.000215 1.522581 16 1 0 -3.484458 -0.000064 0.252536 17 1 0 -0.412608 -1.384561 -1.707694 18 8 0 -1.806549 1.154463 -0.153920 19 8 0 -1.806543 -1.154483 -0.154204 20 6 0 2.142525 0.723016 -0.698387 21 1 0 2.634422 1.245398 -1.515526 22 6 0 2.142653 -0.722702 -0.698513 23 1 0 2.634682 -1.244851 -1.515724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.798014 0.000000 3 H 3.876809 1.088161 0.000000 4 H 1.088161 3.876808 4.948349 0.000000 5 C 2.577600 1.509755 2.218417 3.555319 0.000000 6 H 3.349927 2.143380 2.480487 4.227803 1.094426 7 H 3.284527 2.103610 2.576611 4.229876 1.098736 8 C 1.509758 2.577580 3.555318 2.218423 1.559895 9 H 2.143394 3.350054 4.227974 2.480438 2.212022 10 H 2.103589 3.284337 4.229697 2.576684 2.180423 11 C 2.613287 3.251485 3.920983 2.958826 3.318652 12 C 4.010652 4.010833 4.399543 4.399227 3.456198 13 C 3.251360 2.613486 2.959129 3.920774 2.987868 14 H 2.565582 3.785765 4.544317 2.635353 4.005737 15 H 4.056007 4.056157 4.471948 4.471679 3.125218 16 H 5.030522 5.030717 5.315465 5.315116 4.527448 17 H 3.785639 2.565700 2.635578 4.544137 3.424247 18 O 3.178249 4.069764 4.727174 3.304290 3.624304 19 O 4.069632 3.178474 3.304667 4.726935 3.087707 20 C 1.351598 2.423220 3.412923 2.119934 2.923875 21 H 2.118634 3.384727 4.279437 2.447665 4.010666 22 C 2.423204 1.351599 2.119927 3.412917 2.508740 23 H 3.384719 2.118627 2.447639 4.279446 3.492957 6 7 8 9 10 6 H 0.000000 7 H 1.743072 0.000000 8 C 2.212034 2.180423 0.000000 9 H 2.368941 2.902504 1.094426 0.000000 10 H 2.902672 2.273886 1.098737 1.743079 0.000000 11 C 3.341496 4.409249 2.987901 2.828275 4.049780 12 C 2.797824 4.414030 3.456235 2.798028 4.414181 13 C 2.827990 4.049749 3.318698 3.341758 4.409278 14 H 4.237005 5.049063 3.424341 3.375424 4.381264 15 H 2.356223 3.911063 3.125250 2.356334 3.911257 16 H 3.783521 5.453835 4.527484 3.783712 5.454001 17 H 3.375094 4.381199 4.005724 4.237213 5.048987 18 O 3.376049 4.657904 3.087737 2.435019 4.055454 19 O 2.434759 4.055338 3.624349 3.376266 4.657999 20 C 3.813324 3.546242 2.508717 3.334240 3.047448 21 H 4.882666 4.601889 3.492944 4.235798 3.938634 22 C 3.334181 3.047626 2.923821 3.813413 3.545974 23 H 4.235740 3.938789 4.010614 4.882782 4.601587 11 12 13 14 15 11 C 0.000000 12 C 2.244774 0.000000 13 C 1.337363 2.244776 0.000000 14 H 1.072725 3.238743 2.203296 0.000000 15 H 2.976199 1.098665 2.976201 3.946486 0.000000 16 H 3.006055 1.099284 3.006055 3.898124 1.800623 17 H 2.203304 3.238755 1.072725 2.769473 3.946478 18 O 1.389365 1.428607 2.240143 2.099835 2.074883 19 O 2.240139 1.428610 1.389363 3.286918 2.074884 20 C 3.018256 4.740155 3.323187 2.825827 4.937937 21 H 3.568723 5.544335 4.008297 3.056323 5.850739 22 C 3.323227 4.740236 3.018383 3.462605 4.937999 23 H 4.008402 5.544480 3.568923 4.029741 5.850848 16 17 18 19 20 16 H 0.000000 17 H 3.898153 0.000000 18 O 2.076901 3.286933 0.000000 19 O 2.076901 2.099839 2.308946 0.000000 20 C 5.752394 3.462554 4.009710 4.406390 0.000000 21 H 6.489831 4.029640 4.645908 5.228269 1.087457 22 C 5.752485 2.825926 4.406419 4.009846 1.445718 23 H 6.490001 3.056525 5.228360 4.646115 2.186952 21 22 23 21 H 0.000000 22 C 2.186954 0.000000 23 H 2.490249 1.087458 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643110 0.9738473 0.9149505 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 644.0920247142 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.54D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000121 0.000000 0.000167 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.519487472 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-01 1.16D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-02 2.98D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.34D-05 1.43D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.58D-07 7.14D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.98D-10 1.67D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.28D-13 5.06D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.44D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 391 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 0.011130098 0.002701914 0.005640014 2 6 0.011126605 -0.002701020 0.005637298 3 1 0.001145544 -0.000262163 0.000600943 4 1 0.001145874 0.000262175 0.000601064 5 6 0.001447960 -0.000114226 0.000074257 6 1 -0.000015254 0.000040154 -0.000702337 7 1 -0.000540679 0.000017175 0.000483218 8 6 0.001446200 0.000115007 0.000075353 9 1 -0.000015669 -0.000040128 -0.000702589 10 1 -0.000541193 -0.000017228 0.000483743 11 6 -0.010774757 -0.000637378 -0.008087271 12 6 -0.002537016 -0.000000298 0.000205538 13 6 -0.010772894 0.000638707 -0.008085636 14 1 -0.000004445 0.000012902 0.000288401 15 1 -0.000376466 0.000000024 0.000036022 16 1 -0.000187361 -0.000000044 -0.000156816 17 1 -0.000004555 -0.000013021 0.000288201 18 8 -0.002147547 0.000500229 0.001760332 19 8 -0.002146764 -0.000501517 0.001762016 20 6 0.001375689 0.000959788 0.000037038 21 1 -0.000064244 0.000018165 -0.000137252 22 6 0.001375186 -0.000960951 0.000035832 23 1 -0.000064312 -0.000018266 -0.000137367 ------------------------------------------------------------------- Cartesian Forces: Max 0.011130098 RMS 0.003247781 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= -0.0001163534 Current lowest Hessian eigenvalue = 0.0001037522 Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001091 at pt 28 Maximum DWI gradient std dev = 0.006496758 at pt 47 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 2.10806 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362637 1.402730 0.167859 2 6 0 1.362865 -1.402734 0.167578 3 1 0 1.236081 -2.478691 0.065555 4 1 0 1.235649 2.478685 0.066067 5 6 0 0.819107 -0.780233 1.430684 6 1 0 -0.176060 -1.184062 1.641221 7 1 0 1.455235 -1.137336 2.252380 8 6 0 0.819128 0.779869 1.430898 9 1 0 -0.175985 1.183651 1.641777 10 1 0 1.455457 1.136730 2.252544 11 6 0 -0.871072 0.667598 -1.054181 12 6 0 -2.405233 -0.000083 0.441269 13 6 0 -0.871067 -0.667397 -1.054344 14 1 0 -0.412777 1.386797 -1.704877 15 1 0 -2.214784 -0.000215 1.523192 16 1 0 -3.487850 -0.000065 0.249586 17 1 0 -0.412708 -1.386445 -1.705165 18 8 0 -1.808909 1.154979 -0.152019 19 8 0 -1.808903 -1.154999 -0.152301 20 6 0 2.144542 0.724349 -0.698344 21 1 0 2.633832 1.245774 -1.517636 22 6 0 2.144669 -0.724038 -0.698472 23 1 0 2.634091 -1.245229 -1.517836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.805464 0.000000 3 H 3.884831 1.088194 0.000000 4 H 1.088193 3.884829 4.957375 0.000000 5 C 2.579822 1.509510 2.218605 3.557560 0.000000 6 H 3.351101 2.141899 2.480510 4.229627 1.094422 7 H 3.287208 2.103656 2.574775 4.231287 1.098801 8 C 1.509512 2.579803 3.557559 2.218610 1.560101 9 H 2.141912 3.351225 4.229793 2.480461 2.211698 10 H 2.103635 3.287025 4.231113 2.574847 2.180629 11 C 2.650143 3.281683 3.948801 2.995540 3.335787 12 C 4.029825 4.030001 4.420840 4.420530 3.461784 13 C 3.281561 2.650333 2.995835 3.948595 3.007455 14 H 2.580599 3.800062 4.560170 2.654386 4.005659 15 H 4.074693 4.074841 4.491773 4.491508 3.133924 16 H 5.049925 5.050113 5.337882 5.337539 4.533601 17 H 3.799943 2.580715 2.654610 4.559996 3.423216 18 O 3.197250 4.087076 4.745825 3.327025 3.627184 19 O 4.086949 3.197469 3.327394 4.745592 3.090749 20 C 1.349772 2.425968 3.415890 2.118514 2.924604 21 H 2.116948 3.386724 4.281570 2.446037 4.011300 22 C 2.425953 1.349773 2.118508 3.415885 2.508701 23 H 3.386717 2.116941 2.446014 4.281579 3.493445 6 7 8 9 10 6 H 0.000000 7 H 1.742647 0.000000 8 C 2.211709 2.180628 0.000000 9 H 2.367713 2.901843 1.094422 0.000000 10 H 2.902006 2.274066 1.098802 1.742653 0.000000 11 C 3.343184 4.427508 3.007490 2.831545 4.070289 12 C 2.794800 4.413239 3.461820 2.794995 4.413388 13 C 2.831262 4.070251 3.335831 3.343439 4.427538 14 H 4.226313 5.051791 3.423308 3.361166 4.383379 15 H 2.360471 3.910729 3.133954 2.360572 3.910917 16 H 3.782387 5.453316 4.533636 3.782569 5.453479 17 H 3.360841 4.383312 4.005649 4.226517 5.051723 18 O 3.369424 4.657303 3.090779 2.425895 4.054423 19 O 2.425643 4.054306 3.627228 3.369632 4.657397 20 C 3.807990 3.556373 2.508681 3.327457 3.058207 21 H 4.876267 4.613169 3.493434 4.228572 3.951546 22 C 3.327397 3.058376 2.924554 3.808081 3.556117 23 H 4.228513 3.951691 4.011252 4.876385 4.612880 11 12 13 14 15 11 C 0.000000 12 C 2.244063 0.000000 13 C 1.334995 2.244066 0.000000 14 H 1.072701 3.240257 2.202938 0.000000 15 H 2.982346 1.098558 2.982349 3.948603 0.000000 16 H 2.998852 1.099455 2.998853 3.898639 1.800769 17 H 2.202945 3.240267 1.072702 2.773242 3.948595 18 O 1.389596 1.428902 2.239374 2.101023 2.074979 19 O 2.239370 1.428904 1.389596 3.289437 2.074980 20 C 3.037065 4.745943 3.340298 2.826981 4.946103 21 H 3.582377 5.548121 4.019848 3.055613 5.857321 22 C 3.340340 4.746023 3.037189 3.465401 4.946165 23 H 4.019956 5.548267 3.582575 4.030626 5.857431 16 17 18 19 20 16 H 0.000000 17 H 3.898666 0.000000 18 O 2.077078 3.289449 0.000000 19 O 2.077077 2.101027 2.309978 0.000000 20 C 5.757359 3.465352 4.014186 4.411331 0.000000 21 H 6.492317 4.030527 4.648775 5.231229 1.087442 22 C 5.757450 2.827082 4.411360 4.014320 1.448387 23 H 6.492486 3.055817 5.231319 4.648981 2.188713 21 22 23 21 H 0.000000 22 C 2.188714 0.000000 23 H 2.491003 1.087442 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8579821 0.9678947 0.9100410 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 643.0633663784 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.50D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000118 0.000000 0.000150 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.521593565 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-01 1.15D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-02 3.04D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.13D-05 1.37D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D-07 7.14D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.85D-10 1.61D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.12D-13 5.01D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.26D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 391 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 0.010699236 0.002431845 0.005440642 2 6 0.010696210 -0.002431092 0.005438131 3 1 0.001186522 -0.000248026 0.000633266 4 1 0.001186837 0.000248192 0.000633385 5 6 0.001621937 -0.000100146 0.000208448 6 1 0.000006277 0.000050300 -0.000694483 7 1 -0.000530988 0.000005554 0.000474543 8 6 0.001620363 0.000100782 0.000209626 9 1 0.000005850 -0.000050201 -0.000694715 10 1 -0.000531432 -0.000005581 0.000475048 11 6 -0.010498830 -0.000468642 -0.007752672 12 6 -0.002663852 -0.000000365 0.000086100 13 6 -0.010497440 0.000469627 -0.007751188 14 1 -0.000123560 -0.000000302 0.000151229 15 1 -0.000403509 0.000000052 0.000026646 16 1 -0.000194063 -0.000000012 -0.000185851 17 1 -0.000123727 0.000000350 0.000151138 18 8 -0.002145895 0.000390851 0.001684172 19 8 -0.002144919 -0.000391932 0.001685609 20 6 0.001421967 0.000804553 -0.000008174 21 1 -0.000004132 0.000020851 -0.000100790 22 6 0.001421351 -0.000805754 -0.000009199 23 1 -0.000004205 -0.000020903 -0.000100910 ------------------------------------------------------------------- Cartesian Forces: Max 0.010699236 RMS 0.003139241 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 = 0.000000804 at pt 33 Maximum DWI gradient std dev = 0.005483153 at pt 47 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.37156 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378408 1.406165 0.175845 2 6 0 1.378632 -1.406167 0.175560 3 1 0 1.257435 -2.483128 0.077011 4 1 0 1.257008 2.483123 0.077526 5 6 0 0.821654 -0.780314 1.431035 6 1 0 -0.176418 -1.183282 1.629155 7 1 0 1.446465 -1.137632 2.261349 8 6 0 0.821672 0.779951 1.431251 9 1 0 -0.176351 1.182872 1.629707 10 1 0 1.446680 1.137026 2.261522 11 6 0 -0.886658 0.666669 -1.065493 12 6 0 -2.409311 -0.000084 0.441279 13 6 0 -0.886652 -0.666467 -1.065654 14 1 0 -0.415154 1.388111 -1.704254 15 1 0 -2.222210 -0.000214 1.523655 16 1 0 -3.491473 -0.000065 0.246017 17 1 0 -0.415088 -1.387758 -1.704543 18 8 0 -1.811338 1.155388 -0.150148 19 8 0 -1.811331 -1.155410 -0.150428 20 6 0 2.146695 0.725496 -0.698365 21 1 0 2.634204 1.246189 -1.519163 22 6 0 2.146822 -0.725186 -0.698495 23 1 0 2.634462 -1.245645 -1.519365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.812333 0.000000 3 H 3.892429 1.088230 0.000000 4 H 1.088229 3.892426 4.966251 0.000000 5 C 2.581892 1.509349 2.218752 3.559711 0.000000 6 H 3.351840 2.140280 2.480863 4.231405 1.094432 7 H 3.290116 2.104097 2.572435 4.232593 1.098857 8 C 1.509352 2.581874 3.559710 2.218758 1.560264 9 H 2.140292 3.351961 4.231567 2.480814 2.211240 10 H 2.104078 3.289939 4.232424 2.572507 2.180954 11 C 2.686690 3.311859 3.977898 3.033365 3.353318 12 C 4.049050 4.049221 4.443335 4.443031 3.468070 13 C 3.311740 2.686872 3.033652 3.977695 3.027330 14 H 2.598454 3.815673 4.577876 2.677670 4.007717 15 H 4.093769 4.093913 4.512822 4.512561 3.143603 16 H 5.069334 5.069518 5.361557 5.361221 4.540498 17 H 3.815560 2.598569 2.677892 4.577706 3.424963 18 O 3.216154 4.104091 4.765267 3.351040 3.630389 19 O 4.103969 3.216367 3.351401 4.765039 3.094242 20 C 1.348265 2.428508 3.418663 2.117263 2.925327 21 H 2.115578 3.388738 4.283815 2.444604 4.011948 22 C 2.428495 1.348267 2.117257 3.418658 2.508786 23 H 3.388732 2.115572 2.444582 4.283824 3.493947 6 7 8 9 10 6 H 0.000000 7 H 1.742269 0.000000 8 C 2.211251 2.180952 0.000000 9 H 2.366154 2.901249 1.094432 0.000000 10 H 2.901408 2.274658 1.098858 1.742275 0.000000 11 C 3.344830 4.445992 3.027368 2.834626 4.090811 12 C 2.792278 4.412899 3.468105 2.792464 4.413046 13 C 2.834347 4.090767 3.353361 3.345079 4.446024 14 H 4.216713 5.056778 3.425053 3.348798 4.388263 15 H 2.365596 3.911149 3.143630 2.365687 3.911332 16 H 3.781886 5.453334 4.540531 3.782059 5.453494 17 H 3.348480 4.388194 4.007710 4.216914 5.056717 18 O 3.362775 4.656881 3.094272 2.416986 4.053538 19 O 2.416740 4.053420 3.630432 3.362976 4.656974 20 C 3.802319 3.566717 2.508767 3.320490 3.069252 21 H 4.869685 4.624457 3.493937 4.221210 3.964305 22 C 3.320429 3.069411 2.925282 3.802413 3.566473 23 H 4.221150 3.964442 4.011904 4.869807 4.624181 11 12 13 14 15 11 C 0.000000 12 C 2.243522 0.000000 13 C 1.333137 2.243525 0.000000 14 H 1.072758 3.241459 2.202592 0.000000 15 H 2.988665 1.098428 2.988667 3.951239 0.000000 16 H 2.991597 1.099637 2.991599 3.897990 1.800941 17 H 2.202597 3.241468 1.072759 2.775868 3.951232 18 O 1.389869 1.429151 2.238829 2.102079 2.075053 19 O 2.238825 1.429153 1.389869 3.291380 2.075055 20 C 3.056056 4.752099 3.357626 2.830891 4.954932 21 H 3.596962 5.552799 4.032413 3.058265 5.864897 22 C 3.357671 4.752179 3.056177 3.470057 4.954994 23 H 4.032522 5.552944 3.597157 4.033734 5.865008 16 17 18 19 20 16 H 0.000000 17 H 3.898015 0.000000 18 O 2.077227 3.291390 0.000000 19 O 2.077226 2.102083 2.310798 0.000000 20 C 5.762572 3.470010 4.018878 4.416335 0.000000 21 H 6.495609 4.033637 4.652451 5.234874 1.087427 22 C 5.762662 2.830993 4.416365 4.019011 1.450682 23 H 6.495777 3.058470 5.234964 4.652655 2.190286 21 22 23 21 H 0.000000 22 C 2.190287 0.000000 23 H 2.491834 1.087427 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8517629 0.9617888 0.9050633 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 642.0153267261 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.46D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000114 0.000000 0.000128 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523624152 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-01 1.14D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.07D-02 3.09D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.95D-05 1.32D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-07 7.12D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.77D-10 1.55D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.98D-13 4.86D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.10D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 390 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 0.010155415 0.002134173 0.005171901 2 6 0.010152727 -0.002133559 0.005169674 3 1 0.001198351 -0.000225533 0.000647985 4 1 0.001198674 0.000225642 0.000648110 5 6 0.001769978 -0.000084295 0.000332125 6 1 0.000029647 0.000058451 -0.000670620 7 1 -0.000507738 -0.000004680 0.000454848 8 6 0.001768556 0.000084947 0.000333204 9 1 0.000029275 -0.000058353 -0.000670844 10 1 -0.000508147 0.000004643 0.000455306 11 6 -0.010103376 -0.000335466 -0.007316261 12 6 -0.002755855 -0.000000285 -0.000048246 13 6 -0.010102235 0.000336447 -0.007315045 14 1 -0.000231753 -0.000009264 0.000024478 15 1 -0.000424550 0.000000037 0.000015494 16 1 -0.000197931 -0.000000016 -0.000213085 17 1 -0.000231900 0.000009277 0.000024364 18 8 -0.002111178 0.000282503 0.001578883 19 8 -0.002110277 -0.000283575 0.001580266 20 6 0.001444667 0.000665253 -0.000032843 21 1 0.000046804 0.000022257 -0.000067849 22 6 0.001444124 -0.000666299 -0.000033869 23 1 0.000046722 -0.000022305 -0.000067974 ------------------------------------------------------------------- Cartesian Forces: Max 0.010155415 RMS 0.002996241 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 = 0.000000579 at pt 33 Maximum DWI gradient std dev = 0.004697636 at pt 47 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.63507 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394016 1.409289 0.183766 2 6 0 1.394236 -1.409290 0.183478 3 1 0 1.279798 -2.487402 0.089144 4 1 0 1.279377 2.487399 0.089661 5 6 0 0.824544 -0.780371 1.431586 6 1 0 -0.176379 -1.182350 1.617057 7 1 0 1.437814 -1.138117 2.270337 8 6 0 0.824560 0.780009 1.431803 9 1 0 -0.176319 1.181942 1.617606 10 1 0 1.438023 1.137510 2.270519 11 6 0 -0.902290 0.665945 -1.076645 12 6 0 -2.413708 -0.000084 0.441072 13 6 0 -0.902282 -0.665741 -1.076804 14 1 0 -0.419754 1.388963 -1.705512 15 1 0 -2.230344 -0.000213 1.523933 16 1 0 -3.495332 -0.000065 0.241779 17 1 0 -0.419691 -1.388610 -1.705803 18 8 0 -1.813830 1.155692 -0.148320 19 8 0 -1.813822 -1.155716 -0.148598 20 6 0 2.148982 0.726480 -0.698420 21 1 0 2.635441 1.246633 -1.520165 22 6 0 2.149109 -0.726172 -0.698551 23 1 0 2.635697 -1.246090 -1.520369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818579 0.000000 3 H 3.899512 1.088264 0.000000 4 H 1.088264 3.899510 4.974800 0.000000 5 C 2.583788 1.509258 2.218864 3.561735 0.000000 6 H 3.352172 2.138570 2.481558 4.233110 1.094456 7 H 3.293171 2.104855 2.569658 4.233771 1.098903 8 C 1.509261 2.583772 3.561734 2.218870 1.560380 9 H 2.138583 3.352291 4.233268 2.481509 2.210657 10 H 2.104837 3.293000 4.233606 2.569730 2.181384 11 C 2.722906 3.341937 4.008013 3.072073 3.371202 12 C 4.068329 4.068495 4.466832 4.466535 3.475088 13 C 3.341821 2.723081 3.072353 4.007813 3.047472 14 H 2.619073 3.832632 4.597333 2.704857 4.011941 15 H 4.113238 4.113380 4.534955 4.534699 3.154285 16 H 5.088749 5.088927 5.386279 5.385950 4.548169 17 H 3.832524 2.619187 2.705077 4.597169 3.429473 18 O 3.234945 4.120790 4.785296 3.376094 3.633932 19 O 4.120672 3.235152 3.376447 4.785074 3.098199 20 C 1.347017 2.430823 3.421224 2.116157 2.926032 21 H 2.114469 3.390711 4.286101 2.443348 4.012596 22 C 2.430811 1.347019 2.116151 3.421220 2.508962 23 H 3.390706 2.114463 2.443328 4.286109 3.494453 6 7 8 9 10 6 H 0.000000 7 H 1.741939 0.000000 8 C 2.210668 2.181382 0.000000 9 H 2.364293 2.900717 1.094456 0.000000 10 H 2.900872 2.275627 1.098904 1.741945 0.000000 11 C 3.346516 4.464641 3.047512 2.837653 4.111320 12 C 2.790400 4.413111 3.475122 2.790578 4.413256 13 C 2.837377 4.111270 3.371244 3.346760 4.464674 14 H 4.208367 5.063997 3.429560 3.338447 4.395837 15 H 2.371685 3.912458 3.154311 2.371768 3.912637 16 H 3.782147 5.454002 4.548202 3.782312 5.454160 17 H 3.338135 4.395767 4.011937 4.208565 5.063944 18 O 3.356225 4.656679 3.098230 2.408449 4.052859 19 O 2.408208 4.052740 3.633973 3.356418 4.656771 20 C 3.796363 3.577150 2.508946 3.313375 3.080423 21 H 4.862968 4.635650 3.494445 4.213762 3.976809 22 C 3.313312 3.080574 2.925990 3.796459 3.576917 23 H 4.213702 3.976938 4.012557 4.863092 4.635386 11 12 13 14 15 11 C 0.000000 12 C 2.243088 0.000000 13 C 1.331686 2.243091 0.000000 14 H 1.072879 3.242395 2.202253 0.000000 15 H 2.995079 1.098276 2.995081 3.954410 0.000000 16 H 2.984238 1.099831 2.984241 3.896218 1.801142 17 H 2.202257 3.242403 1.072880 2.777573 3.954403 18 O 1.390160 1.429355 2.238443 2.103024 2.075098 19 O 2.238439 1.429356 1.390161 3.292840 2.075100 20 C 3.075221 4.758622 3.375154 2.837521 4.964417 21 H 3.612403 5.558297 4.045890 3.064120 5.873417 22 C 3.375200 4.758701 3.075339 3.476610 4.964480 23 H 4.046000 5.558441 3.612596 4.039005 5.873529 16 17 18 19 20 16 H 0.000000 17 H 3.896241 0.000000 18 O 2.077354 3.292849 0.000000 19 O 2.077353 2.103028 2.311408 0.000000 20 C 5.768026 3.476566 4.023769 4.421401 0.000000 21 H 6.499622 4.038911 4.656850 5.239124 1.087413 22 C 5.768115 2.837624 4.421431 4.023901 1.452652 23 H 6.499789 3.064326 5.239215 4.657053 2.191694 21 22 23 21 H 0.000000 22 C 2.191695 0.000000 23 H 2.492723 1.087413 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8456967 0.9555444 0.9000251 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 640.9535399211 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.42D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000107 0.000000 0.000102 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525560932 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.21D-01 1.13D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-02 3.13D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.79D-05 1.31D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.39D-07 7.09D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.73D-10 1.50D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.86D-13 4.62D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.99D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 389 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 0.009541942 0.001831618 0.004859741 2 6 0.009539568 -0.001831130 0.004857775 3 1 0.001183910 -0.000197361 0.000646420 4 1 0.001184227 0.000197445 0.000646544 5 6 0.001892799 -0.000068498 0.000441328 6 1 0.000053576 0.000064339 -0.000634095 7 1 -0.000473374 -0.000012790 0.000427354 8 6 0.001891506 0.000069131 0.000442289 9 1 0.000053244 -0.000064238 -0.000634313 10 1 -0.000473752 0.000012754 0.000427765 11 6 -0.009629504 -0.000234044 -0.006820904 12 6 -0.002816126 -0.000000232 -0.000190940 13 6 -0.009628611 0.000234961 -0.006819929 14 1 -0.000324217 -0.000014107 -0.000084924 15 1 -0.000440294 0.000000029 0.000003104 16 1 -0.000199060 -0.000000013 -0.000238235 17 1 -0.000324356 0.000014121 -0.000085039 18 8 -0.002053056 0.000182984 0.001456275 19 8 -0.002052221 -0.000184008 0.001457554 20 6 0.001450388 0.000545321 -0.000038372 21 1 0.000086813 0.000022474 -0.000039959 22 6 0.001449876 -0.000546244 -0.000039353 23 1 0.000086723 -0.000022512 -0.000040086 ------------------------------------------------------------------- Cartesian Forces: Max 0.009629504 RMS 0.002832306 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 = 0.000000405 at pt 33 Maximum DWI gradient std dev = 0.004148865 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.89858 # 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 1.409452 1.412092 0.191606 2 6 0 1.409668 -1.412092 0.191315 3 1 0 1.302930 -2.491435 0.101797 4 1 0 1.302516 2.491434 0.102316 5 6 0 0.827792 -0.780405 1.432337 6 1 0 -0.175887 -1.181285 1.605071 7 1 0 1.429427 -1.138764 2.279261 8 6 0 0.827806 0.780044 1.432556 9 1 0 -0.175834 1.180879 1.605616 10 1 0 1.429629 1.138157 2.279451 11 6 0 -0.917968 0.665383 -1.087610 12 6 0 -2.418435 -0.000084 0.440614 13 6 0 -0.917958 -0.665178 -1.087768 14 1 0 -0.426470 1.389463 -1.708556 15 1 0 -2.239216 -0.000213 1.523990 16 1 0 -3.499428 -0.000066 0.236814 17 1 0 -0.426410 -1.389108 -1.708849 18 8 0 -1.816383 1.155896 -0.146544 19 8 0 -1.816374 -1.155921 -0.146821 20 6 0 2.151407 0.727325 -0.698482 21 1 0 2.637430 1.247095 -1.520710 22 6 0 2.151532 -0.727018 -0.698615 23 1 0 2.637684 -1.246552 -1.520916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824184 0.000000 3 H 3.906013 1.088296 0.000000 4 H 1.088296 3.906010 4.982869 0.000000 5 C 2.585495 1.509220 2.218945 3.563600 0.000000 6 H 3.352131 2.136811 2.482585 4.234714 1.094492 7 H 3.296296 2.105853 2.566529 4.234800 1.098938 8 C 1.509222 2.585479 3.563599 2.218950 1.560449 9 H 2.136823 3.352247 4.234868 2.482535 2.209961 10 H 2.105836 3.296131 4.234639 2.566600 2.181901 11 C 2.758777 3.371860 4.038884 3.111419 3.389412 12 C 4.087660 4.087822 4.491123 4.490833 3.482873 13 C 3.371748 2.758944 3.111691 4.038688 3.067873 14 H 2.642298 3.850925 4.618395 2.735506 4.018297 15 H 4.133114 4.133253 4.558029 4.557776 3.166013 16 H 5.108163 5.108337 5.411820 5.411499 4.556647 17 H 3.850824 2.642411 2.735724 4.618237 3.436655 18 O 3.253612 4.137163 4.805706 3.401929 3.637827 19 O 4.137048 3.253814 3.402274 4.805490 3.102638 20 C 1.345979 2.432903 3.423562 2.115177 2.926704 21 H 2.113571 3.392595 4.288360 2.442251 4.013232 22 C 2.432893 1.345981 2.115172 3.423558 2.509202 23 H 3.392591 2.113566 2.442233 4.288368 3.494954 6 7 8 9 10 6 H 0.000000 7 H 1.741658 0.000000 8 C 2.209971 2.181899 0.000000 9 H 2.362164 2.900242 1.094492 0.000000 10 H 2.900393 2.276921 1.098940 1.741664 0.000000 11 C 3.348342 4.483417 3.067916 2.840768 4.131807 12 C 2.789304 4.413984 3.482905 2.789474 4.414127 13 C 2.840495 4.131752 3.389452 3.348580 4.483452 14 H 4.201387 5.073358 3.436740 3.330174 4.405958 15 H 2.378830 3.914802 3.166037 2.378904 3.914975 16 H 3.783295 5.455440 4.556678 3.783454 5.455595 17 H 3.329868 4.405886 4.018296 4.201583 5.073312 18 O 3.349895 4.656745 3.102669 2.400435 4.052452 19 O 2.400201 4.052331 3.637867 3.350080 4.656836 20 C 3.790177 3.587547 2.509187 3.306150 3.091574 21 H 4.856160 4.646652 3.494947 4.206275 3.988969 22 C 3.306086 3.091717 2.926666 3.790275 3.587325 23 H 4.206214 3.989091 4.013196 4.856285 4.646399 11 12 13 14 15 11 C 0.000000 12 C 2.242703 0.000000 13 C 1.330562 2.242706 0.000000 14 H 1.073049 3.243100 2.201928 0.000000 15 H 3.001528 1.098100 3.001530 3.958106 0.000000 16 H 2.976719 1.100036 2.976723 3.893369 1.801376 17 H 2.201932 3.243107 1.073050 2.778571 3.958099 18 O 1.390452 1.429515 2.238165 2.103875 2.075105 19 O 2.238161 1.429516 1.390453 3.293907 2.075107 20 C 3.094563 4.765514 3.392876 2.846775 4.974562 21 H 3.628611 5.564533 4.060174 3.072954 5.882827 22 C 3.392923 4.765593 3.094678 3.485049 4.974625 23 H 4.060285 5.564677 3.628802 4.046335 5.882939 16 17 18 19 20 16 H 0.000000 17 H 3.893389 0.000000 18 O 2.077463 3.293914 0.000000 19 O 2.077462 2.103879 2.311817 0.000000 20 C 5.773717 3.485007 4.028854 4.426537 0.000000 21 H 6.504254 4.046243 4.661877 5.243894 1.087400 22 C 5.773806 2.846880 4.426567 4.028984 1.454343 23 H 6.504420 3.073161 5.243984 4.662079 2.192955 21 22 23 21 H 0.000000 22 C 2.192956 0.000000 23 H 2.493647 1.087400 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8398163 0.9491750 0.8949309 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 639.8824607573 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.37D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000098 0.000000 0.000074 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527392528 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.21D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-02 3.17D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.66D-05 1.32D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.35D-07 7.09D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.69D-10 1.47D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.75D-13 4.52D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.86D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 388 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 0.008890347 0.001540963 0.004523152 2 6 0.008888240 -0.001540587 0.004521434 3 1 0.001146959 -0.000166350 0.000630521 4 1 0.001147268 0.000166391 0.000630641 5 6 0.001992250 -0.000053969 0.000534509 6 1 0.000076804 0.000067904 -0.000588279 7 1 -0.000430556 -0.000018563 0.000394930 8 6 0.001991068 0.000054593 0.000535321 9 1 0.000076518 -0.000067810 -0.000588488 10 1 -0.000430910 0.000018528 0.000395290 11 6 -0.009108477 -0.000158100 -0.006298463 12 6 -0.002848237 -0.000000165 -0.000335961 13 6 -0.009107782 0.000158990 -0.006297722 14 1 -0.000398721 -0.000015772 -0.000173402 15 1 -0.000451504 0.000000018 -0.000009857 16 1 -0.000197771 -0.000000013 -0.000261131 17 1 -0.000398842 0.000015765 -0.000173529 18 8 -0.001979236 0.000096717 0.001325598 19 8 -0.001978520 -0.000097714 0.001326791 20 6 0.001445033 0.000444789 -0.000027469 21 1 0.000115802 0.000021653 -0.000017671 22 6 0.001444563 -0.000445579 -0.000028417 23 1 0.000115706 -0.000021687 -0.000017797 ------------------------------------------------------------------- Cartesian Forces: Max 0.009108477 RMS 0.002657403 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 = 0.000000272 at pt 33 Maximum DWI gradient std dev = 0.003825727 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.16210 # 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 1.424706 1.414574 0.199350 2 6 0 1.424918 -1.414574 0.199056 3 1 0 1.326582 -2.495166 0.114806 4 1 0 1.326174 2.495166 0.115328 5 6 0 0.831413 -0.780417 1.433290 6 1 0 -0.174893 -1.180105 1.593329 7 1 0 1.421443 -1.139543 2.288051 8 6 0 0.831425 0.780057 1.433509 9 1 0 -0.174847 1.179702 1.593870 10 1 0 1.421639 1.138935 2.288249 11 6 0 -0.933695 0.664951 -1.098371 12 6 0 -2.423505 -0.000085 0.439871 13 6 0 -0.933684 -0.664745 -1.098527 14 1 0 -0.435163 1.389705 -1.713244 15 1 0 -2.248863 -0.000213 1.523793 16 1 0 -3.503761 -0.000066 0.231062 17 1 0 -0.435106 -1.389350 -1.713539 18 8 0 -1.818996 1.156006 -0.144828 19 8 0 -1.818986 -1.156032 -0.145104 20 6 0 2.153978 0.728051 -0.698522 21 1 0 2.640054 1.247562 -1.520866 22 6 0 2.154102 -0.727746 -0.698657 23 1 0 2.640305 -1.247019 -1.521075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829149 0.000000 3 H 3.911886 1.088323 0.000000 4 H 1.088323 3.911883 4.990333 0.000000 5 C 2.587004 1.509217 2.218999 3.565285 0.000000 6 H 3.351754 2.135034 2.483917 4.236190 1.094539 7 H 3.299423 2.107024 2.563144 4.235671 1.098965 8 C 1.509219 2.586990 3.565284 2.219004 1.560474 9 H 2.135045 3.351868 4.236340 2.483867 2.209165 10 H 2.107009 3.299265 4.235515 2.563214 2.182484 11 C 2.794292 3.401588 4.070258 3.151152 3.407932 12 C 4.107047 4.107206 4.516000 4.515717 3.491460 13 C 3.401479 2.794454 3.151416 4.070067 3.088534 14 H 2.667910 3.870500 4.640876 2.769120 4.026700 15 H 4.153417 4.153554 4.581904 4.581656 3.178838 16 H 5.127572 5.127742 5.437946 5.437632 4.565965 17 H 3.870405 2.668023 2.769336 4.640724 3.446361 18 O 3.272143 4.153206 4.826296 3.428283 3.642096 19 O 4.153096 3.272339 3.428620 4.826086 3.107576 20 C 1.345112 2.434752 3.425670 2.114310 2.927332 21 H 2.112844 3.394356 4.290530 2.441297 4.013841 22 C 2.434743 1.345114 2.114306 3.425667 2.509477 23 H 3.394352 2.112840 2.441280 4.290537 3.495437 6 7 8 9 10 6 H 0.000000 7 H 1.741429 0.000000 8 C 2.209175 2.182482 0.000000 9 H 2.359807 2.899814 1.094539 0.000000 10 H 2.899962 2.278478 1.098966 1.741434 0.000000 11 C 3.350412 4.502302 3.088578 2.844113 4.152283 12 C 2.789116 4.415627 3.491491 2.789278 4.415768 13 C 2.843844 4.152225 3.407972 3.350645 4.502340 14 H 4.195841 5.084726 3.446443 3.323984 4.418432 15 H 2.387118 3.918330 3.178859 2.387185 3.918499 16 H 3.785449 5.457769 4.565995 3.785600 5.457922 17 H 3.323684 4.418359 4.026704 4.196036 5.084687 18 O 3.343902 4.657133 3.107607 2.393086 4.052391 19 O 2.392858 4.052270 3.642134 3.344081 4.657224 20 C 3.783818 3.597795 2.509464 3.298860 3.102571 21 H 4.849299 4.657374 3.495430 4.198792 4.000712 22 C 3.298795 3.102707 2.927299 3.783918 3.597584 23 H 4.198730 4.000827 4.013808 4.849427 4.657132 11 12 13 14 15 11 C 0.000000 12 C 2.242319 0.000000 13 C 1.329696 2.242322 0.000000 14 H 1.073252 3.243597 2.201628 0.000000 15 H 3.007965 1.097901 3.007966 3.962295 0.000000 16 H 2.968986 1.100252 2.968990 3.889484 1.801644 17 H 2.201631 3.243604 1.073253 2.779054 3.962290 18 O 1.390732 1.429633 2.237958 2.104647 2.075072 19 O 2.237954 1.429634 1.390733 3.294663 2.075073 20 C 3.114095 4.772784 3.410798 2.858513 4.985384 21 H 3.645493 5.571422 4.075155 3.084505 5.893080 22 C 3.410846 4.772864 3.114208 3.495322 4.985448 23 H 4.075266 5.571565 3.645682 4.055582 5.893192 16 17 18 19 20 16 H 0.000000 17 H 3.889503 0.000000 18 O 2.077554 3.294669 0.000000 19 O 2.077553 2.104650 2.312039 0.000000 20 C 5.779645 3.495282 4.034135 4.431759 0.000000 21 H 6.509400 4.055494 4.667439 5.249097 1.087387 22 C 5.779733 2.858619 4.431790 4.034263 1.455797 23 H 6.509565 3.084713 5.249187 4.667639 2.194086 21 22 23 21 H 0.000000 22 C 2.194087 0.000000 23 H 2.494581 1.087387 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8341447 0.9426918 0.8897816 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 638.8053751629 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.33D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000089 0.000000 0.000044 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529112712 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.21D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-02 3.20D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.55D-05 1.33D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.34D-07 7.13D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.66D-10 1.45D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.70D-13 4.67D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 385 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 0.008224650 0.001273591 0.004175927 2 6 0.008222797 -0.001273309 0.004174425 3 1 0.001091787 -0.000135018 0.000602687 4 1 0.001092080 0.000135052 0.000602800 5 6 0.002070168 -0.000041482 0.000611185 6 1 0.000098359 0.000069389 -0.000536427 7 1 -0.000381947 -0.000022142 0.000360065 8 6 0.002069084 0.000042056 0.000611875 9 1 0.000098104 -0.000069296 -0.000536620 10 1 -0.000382273 0.000022116 0.000360380 11 6 -0.008563907 -0.000102132 -0.005772250 12 6 -0.002856204 -0.000000135 -0.000477876 13 6 -0.008563427 0.000102925 -0.005771681 14 1 -0.000454951 -0.000015335 -0.000240179 15 1 -0.000458929 0.000000016 -0.000022935 16 1 -0.000194257 -0.000000005 -0.000281635 17 1 -0.000455067 0.000015343 -0.000240291 18 8 -0.001896153 0.000025247 0.001194234 19 8 -0.001895513 -0.000026161 0.001195287 20 6 0.001433319 0.000362207 -0.000003152 21 1 0.000134766 0.000020016 -0.000000835 22 6 0.001432848 -0.000362902 -0.000004027 23 1 0.000134667 -0.000020042 -0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.008563907 RMS 0.002478929 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 = 0.000000168 at pt 28 Maximum DWI gradient std dev = 0.003680463 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 3.42561 # 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 1.439766 1.416748 0.206984 2 6 0 1.439976 -1.416747 0.206687 3 1 0 1.350500 -2.498550 0.128001 4 1 0 1.350098 2.498551 0.128526 5 6 0 0.835425 -0.780410 1.434443 6 1 0 -0.173356 -1.178830 1.581955 7 1 0 1.413999 -1.140422 2.296652 8 6 0 0.835435 0.780051 1.434664 9 1 0 -0.173316 1.178429 1.582492 10 1 0 1.414189 1.139814 2.296858 11 6 0 -0.949479 0.664623 -1.108916 12 6 0 -2.428931 -0.000085 0.438813 13 6 0 -0.949468 -0.664415 -1.109072 14 1 0 -0.445669 1.389770 -1.719399 15 1 0 -2.259326 -0.000212 1.523310 16 1 0 -3.508330 -0.000066 0.224460 17 1 0 -0.445615 -1.389414 -1.719697 18 8 0 -1.821672 1.156031 -0.143174 19 8 0 -1.821661 -1.156059 -0.143448 20 6 0 2.156709 0.728678 -0.698514 21 1 0 2.643197 1.248020 -1.520705 22 6 0 2.156832 -0.728374 -0.698650 23 1 0 2.643446 -1.247478 -1.520916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.833495 0.000000 3 H 3.917112 1.088345 0.000000 4 H 1.088345 3.917110 4.997101 0.000000 5 C 2.588317 1.509235 2.219031 3.566776 0.000000 6 H 3.351080 2.133262 2.485514 4.237512 1.094595 7 H 3.302498 2.108312 2.559607 4.236388 1.098982 8 C 1.509237 2.588304 3.566775 2.219035 1.560461 9 H 2.133273 3.351192 4.237657 2.485464 2.208286 10 H 2.108298 3.302345 4.236235 2.559675 2.183114 11 C 2.829449 3.431094 4.101894 3.191021 3.426759 12 C 4.126496 4.126651 4.541259 4.540982 3.500886 13 C 3.430988 2.829605 3.191278 4.101707 3.109464 14 H 2.695653 3.891273 4.664563 2.805174 4.037029 15 H 4.174179 4.174314 4.606455 4.606211 3.192819 16 H 5.146972 5.147138 5.464427 5.464121 4.576156 17 H 3.891183 2.695766 2.805388 4.664417 3.458403 18 O 3.290527 4.168926 4.846874 3.454896 3.646759 19 O 4.168818 3.290719 3.455225 4.846669 3.113031 20 C 1.344386 2.436379 3.427550 2.113543 2.927907 21 H 2.112255 3.395969 4.292562 2.440470 4.014407 22 C 2.436371 1.344387 2.113539 3.427548 2.509763 23 H 3.395966 2.112252 2.440455 4.292568 3.495889 6 7 8 9 10 6 H 0.000000 7 H 1.741254 0.000000 8 C 2.208296 2.183112 0.000000 9 H 2.357260 2.899425 1.094595 0.000000 10 H 2.899569 2.280237 1.098983 1.741259 0.000000 11 C 3.352831 4.521295 3.109509 2.847825 4.172773 12 C 2.789952 4.418149 3.500916 2.790107 4.418288 13 C 2.847560 4.172710 3.426799 3.353059 4.521335 14 H 4.191754 5.097931 3.458483 3.319839 4.433043 15 H 2.396633 3.923195 3.192838 2.396693 3.923360 16 H 3.788711 5.461110 4.576186 3.788855 5.461260 17 H 3.319545 4.432970 4.037036 4.191947 5.097900 18 O 3.338352 4.657899 3.113062 2.386526 4.052754 19 O 2.386304 4.052633 3.646796 3.338525 4.657988 20 C 3.777344 3.607793 2.509751 3.291547 3.113297 21 H 4.842424 4.667740 3.495883 4.191350 4.011976 22 C 3.291481 3.113425 2.927877 3.777446 3.607591 23 H 4.191289 4.012085 4.014378 4.842553 4.667509 11 12 13 14 15 11 C 0.000000 12 C 2.241891 0.000000 13 C 1.329038 2.241895 0.000000 14 H 1.073477 3.243903 2.201360 0.000000 15 H 3.014352 1.097679 3.014353 3.966934 0.000000 16 H 2.960983 1.100478 2.960987 3.884601 1.801950 17 H 2.201363 3.243909 1.073478 2.779184 3.966929 18 O 1.390993 1.429712 2.237795 2.105352 2.074996 19 O 2.237791 1.429713 1.390994 3.295181 2.074997 20 C 3.133838 4.780449 3.428935 2.872563 4.996913 21 H 3.662956 5.578884 4.090732 3.098494 5.904137 22 C 3.428984 4.780528 3.133949 3.507346 4.996977 23 H 4.090842 5.579026 3.663142 4.066584 5.904249 16 17 18 19 20 16 H 0.000000 17 H 3.884618 0.000000 18 O 2.077626 3.295186 0.000000 19 O 2.077625 2.105355 2.312090 0.000000 20 C 5.785811 3.507309 4.039622 4.437089 0.000000 21 H 6.514952 4.066499 4.673447 5.254654 1.087375 22 C 5.785899 2.872672 4.437120 4.039749 1.457052 23 H 6.515115 3.098703 5.254742 4.673646 2.195098 21 22 23 21 H 0.000000 22 C 2.195098 0.000000 23 H 2.495498 1.087375 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8286974 0.9361043 0.8845756 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 637.7245771925 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.28D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000078 0.000000 0.000013 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530719164 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.21D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-02 3.22D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.47D-05 1.34D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.34D-07 7.22D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.63D-10 1.46D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.65D-13 4.83D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 385 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 0.007562581 0.001036274 0.003827641 2 6 0.007560959 -0.001036070 0.003826338 3 1 0.001022919 -0.000105479 0.000565605 4 1 0.001023193 0.000105502 0.000565710 5 6 0.002128225 -0.000031499 0.000671909 6 1 0.000117424 0.000069191 -0.000481517 7 1 -0.000330172 -0.000023889 0.000324748 8 6 0.002127242 0.000032019 0.000672487 9 1 0.000117202 -0.000069100 -0.000481689 10 1 -0.000330468 0.000023869 0.000325018 11 6 -0.008013060 -0.000061132 -0.005258195 12 6 -0.002843997 -0.000000103 -0.000612097 13 6 -0.008012758 0.000061839 -0.005257776 14 1 -0.000493913 -0.000013765 -0.000286514 15 1 -0.000463212 0.000000013 -0.000035727 16 1 -0.000188816 0.000000001 -0.000299614 17 1 -0.000494022 0.000013781 -0.000286613 18 8 -0.001808752 -0.000031949 0.001067502 19 8 -0.001808202 0.000031118 0.001068424 20 6 0.001418777 0.000295314 0.000031499 21 1 0.000145320 0.000017810 0.000011145 22 6 0.001418310 -0.000295915 0.000030691 23 1 0.000145218 -0.000017830 0.000011027 ------------------------------------------------------------------- Cartesian Forces: Max 0.008013060 RMS 0.002302129 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 = 0.000000093 at pt 27 Maximum DWI gradient std dev = 0.003650341 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 3.68913 # 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 1.454620 1.418630 0.214491 2 6 0 1.454826 -1.418629 0.214191 3 1 0 1.374439 -2.501562 0.141215 4 1 0 1.374043 2.501564 0.141742 5 6 0 0.839846 -0.780387 1.435796 6 1 0 -0.171245 -1.177476 1.571055 7 1 0 1.407219 -1.141374 2.305023 8 6 0 0.839854 0.780029 1.436018 9 1 0 -0.171211 1.177078 1.571589 10 1 0 1.407403 1.140765 2.305236 11 6 0 -0.965326 0.664376 -1.119239 12 6 0 -2.434725 -0.000085 0.437412 13 6 0 -0.965314 -0.664167 -1.119394 14 1 0 -0.457817 1.389722 -1.726832 15 1 0 -2.270654 -0.000212 1.522511 16 1 0 -3.513132 -0.000066 0.216942 17 1 0 -0.457766 -1.389365 -1.727132 18 8 0 -1.824416 1.155979 -0.141582 19 8 0 -1.824404 -1.156008 -0.141855 20 6 0 2.159618 0.729221 -0.698430 21 1 0 2.646756 1.248458 -1.520288 22 6 0 2.159741 -0.728918 -0.698568 23 1 0 2.647003 -1.247916 -1.520503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.837260 0.000000 3 H 3.921697 1.088362 0.000000 4 H 1.088361 3.921695 5.003126 0.000000 5 C 2.589443 1.509262 2.219048 3.568073 0.000000 6 H 3.350145 2.131512 2.487325 4.238654 1.094660 7 H 3.305479 2.109672 2.556022 4.236966 1.098990 8 C 1.509264 2.589431 3.568072 2.219052 1.560416 9 H 2.131522 3.350257 4.238796 2.487274 2.207338 10 H 2.109658 3.305332 4.236817 2.556089 2.183775 11 C 2.864241 3.460360 4.133572 3.230786 3.445895 12 C 4.146016 4.146167 4.566711 4.566440 3.511190 13 C 3.460257 2.864392 3.231037 4.133390 3.130672 14 H 2.725250 3.913133 4.689227 2.843145 4.049138 15 H 4.195438 4.195571 4.631569 4.631331 3.208022 16 H 5.166359 5.166521 5.491044 5.490745 4.587256 17 H 3.913049 2.725363 2.843357 4.689088 3.472574 18 O 3.308754 4.184330 4.867264 3.481524 3.651839 19 O 4.184226 3.308941 3.481845 4.867065 3.119023 20 C 1.343775 2.437801 3.429209 2.112869 2.928419 21 H 2.111778 3.397421 4.294419 2.439758 4.014919 22 C 2.437794 1.343777 2.112866 3.429207 2.510037 23 H 3.397418 2.111775 2.439745 4.294425 3.496299 6 7 8 9 10 6 H 0.000000 7 H 1.741139 0.000000 8 C 2.207348 2.183772 0.000000 9 H 2.354554 2.899066 1.094659 0.000000 10 H 2.899206 2.282139 1.098991 1.741143 0.000000 11 C 3.355692 4.540405 3.130718 2.852023 4.193307 12 C 2.791905 4.421656 3.511219 2.792054 4.421793 13 C 2.851762 4.193242 3.445935 3.355916 4.540447 14 H 4.189116 5.112794 3.472650 3.317671 4.449562 15 H 2.407452 3.929546 3.208040 2.407505 3.929707 16 H 3.793168 5.465576 4.587285 3.793306 5.465724 17 H 3.317383 4.449488 4.049149 4.189308 5.112769 18 O 3.333334 4.659096 3.119054 2.380859 4.053617 19 O 2.380642 4.053495 3.651876 3.333501 4.659185 20 C 3.770807 3.617452 2.510026 3.284254 3.123653 21 H 4.835565 4.677687 3.496294 4.183986 4.022714 22 C 3.284188 3.123774 2.928392 3.770911 3.617260 23 H 4.183924 4.022818 4.014893 4.835696 4.677466 11 12 13 14 15 11 C 0.000000 12 C 2.241385 0.000000 13 C 1.328544 2.241388 0.000000 14 H 1.073713 3.244022 2.201135 0.000000 15 H 3.020663 1.097433 3.020665 3.971968 0.000000 16 H 2.952656 1.100713 2.952660 3.878751 1.802294 17 H 2.201137 3.244028 1.073714 2.779086 3.971964 18 O 1.391230 1.429754 2.237656 2.106002 2.074877 19 O 2.237654 1.429755 1.391232 3.295520 2.074878 20 C 3.153818 4.788529 3.447310 2.888744 5.009189 21 H 3.680914 5.586850 4.106812 3.114641 5.915973 22 C 3.447359 4.788608 3.153927 3.521019 5.009252 23 H 4.106921 5.586991 3.681099 4.079168 5.916085 16 17 18 19 20 16 H 0.000000 17 H 3.878767 0.000000 18 O 2.077677 3.295524 0.000000 19 O 2.077676 2.106006 2.311987 0.000000 20 C 5.792224 3.520985 4.045335 4.442556 0.000000 21 H 6.520813 4.079087 4.679825 5.260495 1.087364 22 C 5.792311 2.888854 4.442587 4.045460 1.458140 23 H 6.520974 3.114851 5.260582 4.680022 2.196001 21 22 23 21 H 0.000000 22 C 2.196002 0.000000 23 H 2.496374 1.087364 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8234839 0.9294204 0.8793088 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 636.6415137312 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.25D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000066 0.000000 -0.000018 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.532212449 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.21D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-02 3.25D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.41D-05 1.35D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.34D-07 7.37D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.60D-10 1.49D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.61D-13 4.96D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 384 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 0.006916592 0.000831636 0.003484515 2 6 0.006915186 -0.000831495 0.003483395 3 1 0.000944832 -0.000079186 0.000522030 4 1 0.000945086 0.000079197 0.000522127 5 6 0.002167644 -0.000024273 0.000717897 6 1 0.000133483 0.000067722 -0.000425867 7 1 -0.000277591 -0.000024288 0.000290438 8 6 0.002166770 0.000024735 0.000718380 9 1 0.000133294 -0.000067635 -0.000426016 10 1 -0.000277852 0.000024271 0.000290666 11 6 -0.007467705 -0.000031042 -0.004766344 12 6 -0.002815247 -0.000000070 -0.000734998 13 6 -0.007467543 0.000031670 -0.004766056 14 1 -0.000517417 -0.000011755 -0.000314883 15 1 -0.000464841 0.000000010 -0.000047953 16 1 -0.000181685 0.000000006 -0.000314914 17 1 -0.000517517 0.000011774 -0.000314971 18 8 -0.001720715 -0.000076650 0.000948878 19 8 -0.001720263 0.000075900 0.000949677 20 6 0.001403705 0.000241477 0.000073309 21 1 0.000149320 0.000015274 0.000019120 22 6 0.001403246 -0.000241989 0.000072564 23 1 0.000149217 -0.000015289 0.000019007 ------------------------------------------------------------------- Cartesian Forces: Max 0.007467705 RMS 0.002130466 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 = 0.000000041 at pt 25 Maximum DWI gradient std dev = 0.003677819 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 3.95265 # 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 1.469251 1.420246 0.221851 2 6 0 1.469455 -1.420245 0.221550 3 1 0 1.398169 -2.504196 0.154291 4 1 0 1.397780 2.504199 0.154820 5 6 0 0.844691 -0.780353 1.437349 6 1 0 -0.168539 -1.176055 1.560723 7 1 0 1.401213 -1.142374 2.313137 8 6 0 0.844697 0.779996 1.437572 9 1 0 -0.168510 1.175659 1.561253 10 1 0 1.401392 1.141765 2.313356 11 6 0 -0.981240 0.664197 -1.129336 12 6 0 -2.440902 -0.000085 0.435643 13 6 0 -0.981228 -0.663986 -1.129491 14 1 0 -0.471433 1.389609 -1.735347 15 1 0 -2.282900 -0.000212 1.521372 16 1 0 -3.518162 -0.000065 0.208445 17 1 0 -0.471385 -1.389251 -1.735649 18 8 0 -1.827234 1.155857 -0.140052 19 8 0 -1.827221 -1.155886 -0.140324 20 6 0 2.162730 0.729695 -0.698245 21 1 0 2.650645 1.248863 -1.519673 22 6 0 2.162852 -0.729393 -0.698385 23 1 0 2.650890 -1.248322 -1.519890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840491 0.000000 3 H 3.925667 1.088373 0.000000 4 H 1.088373 3.925665 5.008395 0.000000 5 C 2.590395 1.509292 2.219057 3.569183 0.000000 6 H 3.348987 2.129798 2.489294 4.239597 1.094731 7 H 3.308342 2.111068 2.552486 4.237432 1.098990 8 C 1.509293 2.590385 3.569182 2.219060 1.560349 9 H 2.129808 3.349097 4.239736 2.489244 2.206334 10 H 2.111054 3.308199 4.237287 2.552551 2.184454 11 C 2.898660 3.489369 4.165093 3.270230 3.465346 12 C 4.165615 4.165763 4.592189 4.591925 3.522408 13 C 3.489269 2.898807 3.270474 4.164916 3.152172 14 H 2.756414 3.935959 4.714644 2.882533 4.062871 15 H 4.217237 4.217368 4.657158 4.656923 3.224516 16 H 5.185726 5.185885 5.517601 5.517309 4.599297 17 H 3.935880 2.756528 2.882743 4.714510 3.488657 18 O 3.326814 4.199430 4.887315 3.507946 3.657360 19 O 4.199329 3.326997 3.508259 4.887122 3.125570 20 C 1.343261 2.439036 3.430659 2.112281 2.928863 21 H 2.111390 3.398706 4.296080 2.439153 4.015366 22 C 2.439030 1.343262 2.112278 3.430658 2.510280 23 H 3.398703 2.111388 2.439141 4.296085 3.496658 6 7 8 9 10 6 H 0.000000 7 H 1.741087 0.000000 8 C 2.206343 2.184451 0.000000 9 H 2.351714 2.898730 1.094731 0.000000 10 H 2.898867 2.284138 1.098992 1.741091 0.000000 11 C 3.359082 4.559649 3.152218 2.856816 4.213922 12 C 2.795057 4.426247 3.522436 2.795199 4.426381 13 C 2.856559 4.213854 3.465386 3.359302 4.559694 14 H 4.187894 5.129129 3.488731 3.317395 4.467762 15 H 2.419644 3.937526 3.224532 2.419691 3.937683 16 H 3.798892 5.471275 4.599325 3.799024 5.471420 17 H 3.317113 4.467688 4.062886 4.188086 5.129111 18 O 3.328921 4.660780 3.125601 2.376172 4.055050 19 O 2.375961 4.054928 3.657396 3.329083 4.660868 20 C 3.764258 3.626703 2.510270 3.277026 3.133557 21 H 4.828754 4.687165 3.496653 4.176733 4.032892 22 C 3.276959 3.133673 2.928839 3.764364 3.626519 23 H 4.176671 4.032990 4.015344 4.828886 4.686954 11 12 13 14 15 11 C 0.000000 12 C 2.240769 0.000000 13 C 1.328183 2.240772 0.000000 14 H 1.073953 3.243957 2.200956 0.000000 15 H 3.026881 1.097165 3.026882 3.977340 0.000000 16 H 2.943956 1.100957 2.943960 3.871961 1.802678 17 H 2.200958 3.243963 1.073954 2.778860 3.977336 18 O 1.391445 1.429761 2.237531 2.106609 2.074718 19 O 2.237528 1.429762 1.391446 3.295726 2.074719 20 C 3.174064 4.797053 3.465948 2.906868 5.022259 21 H 3.699296 5.595265 4.123316 3.132682 5.928575 22 C 3.465996 4.797130 3.174172 3.536229 5.022323 23 H 4.123424 5.595404 3.699478 4.093165 5.928687 16 17 18 19 20 16 H 0.000000 17 H 3.871975 0.000000 18 O 2.077702 3.295729 0.000000 19 O 2.077701 2.106612 2.311743 0.000000 20 C 5.798894 3.536199 4.051297 4.448191 0.000000 21 H 6.526898 4.093087 4.686513 5.266565 1.087354 22 C 5.798980 2.906980 4.448223 4.051421 1.459089 23 H 6.527058 3.132892 5.266651 4.686707 2.196805 21 22 23 21 H 0.000000 22 C 2.196805 0.000000 23 H 2.497184 1.087354 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8185097 0.9226466 0.8739759 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 635.5569719901 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.21D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000053 0.000000 -0.000050 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.533595193 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-02 3.27D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.38D-05 1.36D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.34D-07 7.57D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.57D-10 1.56D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.57D-13 5.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 384 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 0.006295073 0.000658940 0.003151009 2 6 0.006293868 -0.000658846 0.003150054 3 1 0.000861648 -0.000056902 0.000474549 4 1 0.000861878 0.000056909 0.000474637 5 6 0.002189210 -0.000019568 0.000750463 6 1 0.000146264 0.000065238 -0.000370963 7 1 -0.000226046 -0.000023796 0.000258064 8 6 0.002188457 0.000019966 0.000750872 9 1 0.000146104 -0.000065153 -0.000371090 10 1 -0.000226268 0.000023781 0.000258256 11 6 -0.006935458 -0.000008526 -0.004302396 12 6 -0.002772885 -0.000000047 -0.000843965 13 6 -0.006935408 0.000009063 -0.004302211 14 1 -0.000527670 -0.000009777 -0.000328265 15 1 -0.000464122 0.000000009 -0.000059430 16 1 -0.000173081 0.000000013 -0.000327354 17 1 -0.000527763 0.000009806 -0.000328338 18 8 -0.001634684 -0.000111165 0.000840162 19 8 -0.001634322 0.000110502 0.000840832 20 6 0.001389279 0.000198051 0.000118932 21 1 0.000148598 0.000012631 0.000024015 22 6 0.001388831 -0.000198486 0.000118259 23 1 0.000148497 -0.000012642 0.000023909 ------------------------------------------------------------------- Cartesian Forces: Max 0.006935458 RMS 0.001966082 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 = 0.000000013 at pt 75 Maximum DWI gradient std dev = 0.003720686 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 4.21616 # 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 1.483642 1.421620 0.229044 2 6 0 1.483843 -1.421619 0.228740 3 1 0 1.421489 -2.506460 0.167085 4 1 0 1.421105 2.506463 0.167617 5 6 0 0.849973 -0.780313 1.439101 6 1 0 -0.165225 -1.174580 1.551049 7 1 0 1.396080 -1.143403 2.320973 8 6 0 0.849978 0.779956 1.439325 9 1 0 -0.165201 1.174186 1.551576 10 1 0 1.396253 1.142794 2.321198 11 6 0 -0.997223 0.664071 -1.139203 12 6 0 -2.447479 -0.000085 0.433484 13 6 0 -0.997211 -0.663860 -1.139357 14 1 0 -0.486347 1.389468 -1.744755 15 1 0 -2.296113 -0.000211 1.519866 16 1 0 -3.523415 -0.000065 0.198914 17 1 0 -0.486301 -1.389109 -1.745059 18 8 0 -1.830134 1.155669 -0.138579 19 8 0 -1.830121 -1.155700 -0.138850 20 6 0 2.166069 0.730111 -0.697937 21 1 0 2.654797 1.249227 -1.518901 22 6 0 2.166189 -0.729809 -0.698078 23 1 0 2.655039 -1.248686 -1.519122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.843239 0.000000 3 H 3.929060 1.088380 0.000000 4 H 1.088379 3.929059 5.012923 0.000000 5 C 2.591194 1.509317 2.219063 3.570121 0.000000 6 H 3.347643 2.128134 2.491369 4.240331 1.094809 7 H 3.311069 2.112474 2.549079 4.237817 1.098983 8 C 1.509319 2.591184 3.570119 2.219066 1.560269 9 H 2.128144 3.347752 4.240466 2.491319 2.205288 10 H 2.112461 3.310931 4.237675 2.549142 2.185144 11 C 2.932690 3.518105 4.196287 3.309154 3.485116 12 C 4.185302 4.185447 4.617553 4.617295 3.534574 13 C 3.518008 2.932834 3.309392 4.196115 3.173972 14 H 2.788865 3.959614 4.740593 2.922878 4.078068 15 H 4.239620 4.239749 4.683146 4.682916 3.242366 16 H 5.205067 5.205222 5.543925 5.543640 4.612307 17 H 3.959540 2.788979 2.923086 4.740465 3.506442 18 O 3.344696 4.214235 4.906900 3.533972 3.663342 19 O 4.214137 3.344875 3.534277 4.906713 3.132691 20 C 1.342827 2.440103 3.431917 2.111773 2.929235 21 H 2.111074 3.399823 4.297532 2.438644 4.015744 22 C 2.440097 1.342828 2.111770 3.431915 2.510480 23 H 3.399821 2.111072 2.438634 4.297537 3.496959 6 7 8 9 10 6 H 0.000000 7 H 1.741100 0.000000 8 C 2.205296 2.185141 0.000000 9 H 2.348766 2.898411 1.094808 0.000000 10 H 2.898545 2.286196 1.098985 1.741103 0.000000 11 C 3.363081 4.579048 3.174018 2.862302 4.234652 12 C 2.799477 4.432012 3.534601 2.799614 4.432145 13 C 2.862048 4.234582 3.485156 3.363298 4.579095 14 H 4.188053 5.146757 3.506513 3.318928 4.487427 15 H 2.433269 3.947271 3.242381 2.433311 3.947425 16 H 3.805942 5.478301 4.612333 3.806069 5.478444 17 H 3.318650 4.487354 4.078086 4.188244 5.146745 18 O 3.325181 4.663002 3.132721 2.372545 4.057123 19 O 2.372339 4.057000 3.663377 3.325337 4.663089 20 C 3.757754 3.635485 2.510472 3.269913 3.142945 21 H 4.822028 4.696135 3.496954 4.169634 4.042478 22 C 3.269845 3.143056 2.929214 3.757862 3.635309 23 H 4.169572 4.042572 4.015724 4.822162 4.695932 11 12 13 14 15 11 C 0.000000 12 C 2.240020 0.000000 13 C 1.327931 2.240023 0.000000 14 H 1.074192 3.243705 2.200828 0.000000 15 H 3.032991 1.096876 3.032992 3.982990 0.000000 16 H 2.934839 1.101209 2.934843 3.864251 1.803104 17 H 2.200830 3.243710 1.074193 2.778578 3.982987 18 O 1.391638 1.429734 2.237410 2.107184 2.074521 19 O 2.237407 1.429735 1.391639 3.295837 2.074522 20 C 3.194604 4.806051 3.484873 2.926754 5.036178 21 H 3.718041 5.604089 4.140183 3.152374 5.941945 22 C 3.484921 4.806128 3.194711 3.552861 5.036242 23 H 4.140289 5.604227 3.718221 4.108415 5.942057 16 17 18 19 20 16 H 0.000000 17 H 3.864264 0.000000 18 O 2.077697 3.295839 0.000000 19 O 2.077696 2.107187 2.311369 0.000000 20 C 5.805836 3.552833 4.057538 4.454031 0.000000 21 H 6.533141 4.108341 4.693469 5.272827 1.087345 22 C 5.805921 2.926867 4.454062 4.057661 1.459920 23 H 6.533299 3.152584 5.272911 4.693661 2.197515 21 22 23 21 H 0.000000 22 C 2.197515 0.000000 23 H 2.497913 1.087345 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8137779 0.9157887 0.8685715 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 634.4713134943 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.18D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000040 0.000000 -0.000080 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.534871444 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-02 3.29D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.38D-05 1.37D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.34D-07 7.81D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.55D-10 1.62D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.54D-13 5.11D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.92D-17 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 386 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 0.005703529 0.000515570 0.002830678 2 6 0.005702499 -0.000515509 0.002829871 3 1 0.000776897 -0.000038853 0.000425441 4 1 0.000777103 0.000038857 0.000425520 5 6 0.002193393 -0.000016654 0.000770878 6 1 0.000155713 0.000061844 -0.000317699 7 1 -0.000176782 -0.000022733 0.000228141 8 6 0.002192769 0.000016993 0.000771229 9 1 0.000155581 -0.000061762 -0.000317804 10 1 -0.000176965 0.000022718 0.000228300 11 6 -0.006421072 0.000008560 -0.003869088 12 6 -0.002719005 -0.000000026 -0.000937277 13 6 -0.006421102 -0.000008107 -0.003868986 14 1 -0.000526990 -0.000008118 -0.000329673 15 1 -0.000461177 0.000000008 -0.000070044 16 1 -0.000163186 0.000000019 -0.000336725 17 1 -0.000527078 0.000008152 -0.000329735 18 8 -0.001552545 -0.000137743 0.000741781 19 8 -0.001552274 0.000137156 0.000742331 20 6 0.001375840 0.000162626 0.000165046 21 1 0.000144768 0.000010077 0.000026732 22 6 0.001375413 -0.000162990 0.000164448 23 1 0.000144671 -0.000010085 0.000026635 ------------------------------------------------------------------- Cartesian Forces: Max 0.006421102 RMS 0.001810216 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.003750215 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 4.47968 # 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 1.497773 1.422778 0.236045 2 6 0 1.497971 -1.422776 0.235739 3 1 0 1.444222 -2.508373 0.179474 4 1 0 1.443844 2.508377 0.180008 5 6 0 0.855703 -0.780270 1.441052 6 1 0 -0.161296 -1.173065 1.542125 7 1 0 1.391910 -1.144443 2.328516 8 6 0 0.855706 0.779915 1.441276 9 1 0 -0.161276 1.172675 1.542650 10 1 0 1.392079 1.143834 2.328747 11 6 0 -1.013271 0.663992 -1.148835 12 6 0 -2.454467 -0.000085 0.430917 13 6 0 -1.013259 -0.663779 -1.148989 14 1 0 -0.502395 1.389324 -1.754876 15 1 0 -2.310339 -0.000211 1.517971 16 1 0 -3.528883 -0.000064 0.188301 17 1 0 -0.502352 -1.388964 -1.755181 18 8 0 -1.833127 1.155419 -0.137163 19 8 0 -1.833114 -1.155451 -0.137432 20 6 0 2.169663 0.730475 -0.697486 21 1 0 2.659167 1.249545 -1.518007 22 6 0 2.169782 -0.730175 -0.697628 23 1 0 2.659405 -1.249004 -1.518230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.845554 0.000000 3 H 3.931922 1.088382 0.000000 4 H 1.088382 3.931921 5.016751 0.000000 5 C 2.591855 1.509338 2.219071 3.570902 0.000000 6 H 3.346155 2.126538 2.493502 4.240856 1.094893 7 H 3.313648 2.113867 2.545865 4.238146 1.098970 8 C 1.509339 2.591847 3.570901 2.219073 1.560185 9 H 2.126549 3.346263 4.240989 2.493452 2.204214 10 H 2.113855 3.313515 4.238008 2.545926 2.185836 11 C 2.966309 3.546545 4.227006 3.347387 3.505206 12 C 4.205082 4.205224 4.642684 4.642432 3.547716 13 C 3.546451 2.966450 3.347619 4.226839 3.196075 14 H 2.822331 3.983958 4.766872 2.963764 4.094572 15 H 4.262622 4.262750 4.709478 4.709252 3.261630 16 H 5.224369 5.224522 5.569872 5.569593 4.626305 17 H 3.983889 2.822446 2.963970 4.766750 3.525723 18 O 3.362389 4.228754 4.925916 3.559443 3.669804 19 O 4.228658 3.362565 3.559741 4.925734 3.140399 20 C 1.342460 2.441018 3.432996 2.111337 2.929536 21 H 2.110816 3.400779 4.298776 2.438221 4.016050 22 C 2.441013 1.342461 2.111334 3.432995 2.510630 23 H 3.400778 2.110814 2.438212 4.298781 3.497199 6 7 8 9 10 6 H 0.000000 7 H 1.741172 0.000000 8 C 2.204222 2.185832 0.000000 9 H 2.345740 2.898104 1.094892 0.000000 10 H 2.898235 2.288277 1.098971 1.741175 0.000000 11 C 3.367775 4.598620 3.196121 2.868579 4.255530 12 C 2.805228 4.439038 3.547742 2.805360 4.439170 13 C 2.868329 4.255458 3.505246 3.367990 4.598669 14 H 4.189559 5.165507 3.525791 3.322194 4.508356 15 H 2.448379 3.958902 3.261644 2.448417 3.959053 16 H 3.814370 5.486742 4.626331 3.814493 5.486883 17 H 3.321922 4.508282 4.094593 4.189751 5.165501 18 O 3.322178 4.665813 3.140429 2.370054 4.059902 19 O 2.369852 4.059779 3.669838 3.322332 4.665900 20 C 3.751359 3.643749 2.510623 3.262977 3.151759 21 H 4.815439 4.704557 3.497196 4.162742 4.051444 22 C 3.262908 3.151865 2.929518 3.751468 3.643580 23 H 4.162679 4.051535 4.016033 4.815574 4.704362 11 12 13 14 15 11 C 0.000000 12 C 2.239120 0.000000 13 C 1.327771 2.239123 0.000000 14 H 1.074424 3.243260 2.200753 0.000000 15 H 3.038981 1.096567 3.038982 3.988859 0.000000 16 H 2.925271 1.101468 2.925274 3.855641 1.803572 17 H 2.200755 3.243264 1.074425 2.778288 3.988857 18 O 1.391814 1.429674 2.237288 2.107737 2.074290 19 O 2.237286 1.429675 1.391815 3.295879 2.074291 20 C 3.215463 4.815557 3.504111 2.948228 5.050997 21 H 3.737106 5.613299 4.157366 3.173502 5.956093 22 C 3.504157 4.815633 3.215569 3.570795 5.051061 23 H 4.157470 5.613436 3.737284 4.124774 5.956204 16 17 18 19 20 16 H 0.000000 17 H 3.855653 0.000000 18 O 2.077657 3.295881 0.000000 19 O 2.077656 2.107740 2.310870 0.000000 20 C 5.813066 3.570771 4.064095 4.460112 0.000000 21 H 6.539493 4.124704 4.700670 5.279259 1.087337 22 C 5.813151 2.948342 4.460142 4.064216 1.460650 23 H 6.539650 3.173711 5.279341 4.700860 2.198137 21 22 23 21 H 0.000000 22 C 2.198138 0.000000 23 H 2.498549 1.087337 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8092910 0.9088518 0.8630904 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 633.3846755306 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.16D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000027 0.000000 -0.000109 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.536046196 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-01 1.13D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-02 3.31D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.40D-05 1.37D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.33D-07 8.07D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.53D-10 1.68D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D-13 5.16D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.78D-17 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 386 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 0.005145105 0.000398472 0.002526225 2 6 0.005144225 -0.000398433 0.002525549 3 1 0.000693427 -0.000024878 0.000376586 4 1 0.000693608 0.000024875 0.000376655 5 6 0.002180797 -0.000014763 0.000780465 6 1 0.000161946 0.000057626 -0.000266765 7 1 -0.000130594 -0.000021280 0.000200890 8 6 0.002180308 0.000015053 0.000780769 9 1 0.000161842 -0.000057547 -0.000266851 10 1 -0.000130739 0.000021264 0.000201022 11 6 -0.005927134 0.000021220 -0.003466986 12 6 -0.002654902 -0.000000005 -0.001013798 13 6 -0.005927213 -0.000020836 -0.003466950 14 1 -0.000517635 -0.000006909 -0.000321946 15 1 -0.000455969 0.000000007 -0.000079765 16 1 -0.000152154 0.000000024 -0.000342782 17 1 -0.000517717 0.000006942 -0.000321999 18 8 -0.001475669 -0.000158241 0.000653163 19 8 -0.001475493 0.000157713 0.000653603 20 6 0.001363050 0.000133464 0.000208779 21 1 0.000139172 0.000007783 0.000027983 22 6 0.001362656 -0.000133761 0.000208255 23 1 0.000139083 -0.000007789 0.000027896 ------------------------------------------------------------------- Cartesian Forces: Max 0.005927213 RMS 0.001663417 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 = 0.000000054 at pt 70 Maximum DWI gradient std dev = 0.003756584 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 4.74319 # 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 1.511621 1.423744 0.242831 2 6 0 1.511817 -1.423742 0.242524 3 1 0 1.466225 -2.509964 0.191352 4 1 0 1.465852 2.509969 0.191888 5 6 0 0.861884 -0.780228 1.443198 6 1 0 -0.156751 -1.171531 1.534045 7 1 0 1.388790 -1.145477 2.335754 8 6 0 0.861886 0.779873 1.443423 9 1 0 -0.156735 1.171143 1.534568 10 1 0 1.388955 1.144867 2.335989 11 6 0 -1.029377 0.663950 -1.158224 12 6 0 -2.461879 -0.000085 0.427929 13 6 0 -1.029365 -0.663737 -1.158378 14 1 0 -0.519424 1.389194 -1.765544 15 1 0 -2.325611 -0.000211 1.515668 16 1 0 -3.534556 -0.000063 0.176575 17 1 0 -0.519384 -1.388833 -1.765852 18 8 0 -1.836227 1.155109 -0.135799 19 8 0 -1.836214 -1.155142 -0.136068 20 6 0 2.173539 0.730796 -0.696876 21 1 0 2.663729 1.249815 -1.517010 22 6 0 2.173657 -0.730497 -0.697020 23 1 0 2.663964 -1.249275 -1.517237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.847486 0.000000 3 H 3.934307 1.088382 0.000000 4 H 1.088381 3.934305 5.019933 0.000000 5 C 2.592399 1.509352 2.219084 3.571547 0.000000 6 H 3.344570 2.125031 2.495652 4.241187 1.094983 7 H 3.316069 2.115226 2.542888 4.238441 1.098951 8 C 1.509353 2.592391 3.571546 2.219086 1.560102 9 H 2.125041 3.344678 4.241317 2.495602 2.203130 10 H 2.115214 3.315939 4.238305 2.542948 2.186521 11 C 2.999485 3.574664 4.257125 3.384783 3.525608 12 C 4.224955 4.225095 4.667489 4.667243 3.561852 13 C 3.574572 2.999623 3.385010 4.256963 3.218476 14 H 2.856555 4.008851 4.793295 3.004830 4.112230 15 H 4.286270 4.286396 4.736105 4.735883 3.282347 16 H 5.243617 5.243767 5.595322 5.595050 4.641301 17 H 4.008787 2.856671 3.005033 4.793179 3.546308 18 O 3.379883 4.242994 4.944287 3.584237 3.676760 19 O 4.242901 3.380057 3.584529 4.944110 3.148709 20 C 1.342148 2.441799 3.433915 2.110966 2.929770 21 H 2.110603 3.401584 4.299821 2.437874 4.016286 22 C 2.441795 1.342149 2.110964 3.433914 2.510728 23 H 3.401582 2.110602 2.437866 4.299825 3.497381 6 7 8 9 10 6 H 0.000000 7 H 1.741296 0.000000 8 C 2.203137 2.186517 0.000000 9 H 2.342674 2.897805 1.094982 0.000000 10 H 2.897934 2.290345 1.098953 1.741300 0.000000 11 C 3.373245 4.618381 3.218522 2.875739 4.276580 12 C 2.812364 4.447401 3.561878 2.812493 4.447531 13 C 2.875491 4.276506 3.525650 3.373458 4.618433 14 H 4.192390 5.185218 3.546373 3.327135 4.530363 15 H 2.465012 3.972525 3.282360 2.465046 3.972673 16 H 3.824216 5.496669 4.641326 3.824336 5.496808 17 H 3.326867 4.530289 4.112255 4.192584 5.185219 18 O 3.319981 4.669262 3.148739 2.368772 4.063453 19 O 2.368574 4.063330 3.676794 3.320132 4.669349 20 C 3.745144 3.651449 2.510721 3.256289 3.159952 21 H 4.809050 4.712397 3.497377 4.156120 4.059762 22 C 3.256219 3.160054 2.929754 3.745256 3.651286 23 H 4.156055 4.059850 4.016271 4.809186 4.712209 11 12 13 14 15 11 C 0.000000 12 C 2.238054 0.000000 13 C 1.327687 2.238057 0.000000 14 H 1.074648 3.242615 2.200731 0.000000 15 H 3.044837 1.096241 3.044838 3.994885 0.000000 16 H 2.915224 1.101733 2.915227 3.846152 1.804083 17 H 2.200732 3.242619 1.074648 2.778027 3.994884 18 O 1.391976 1.429581 2.237162 2.108278 2.074031 19 O 2.237160 1.429582 1.391977 3.295872 2.074031 20 C 3.236662 4.825606 3.523677 2.971126 5.066761 21 H 3.756460 5.622890 4.174834 3.195881 5.971031 22 C 3.523722 4.825682 3.236767 3.589920 5.066825 23 H 4.174936 5.623025 3.756636 4.142117 5.971141 16 17 18 19 20 16 H 0.000000 17 H 3.846163 0.000000 18 O 2.077576 3.295874 0.000000 19 O 2.077576 2.108280 2.310250 0.000000 20 C 5.820603 3.589898 4.071004 4.466473 0.000000 21 H 6.545927 4.142052 4.708112 5.285858 1.087330 22 C 5.820688 2.971242 4.466503 4.071124 1.461293 23 H 6.546082 3.196090 5.285939 4.708300 2.198679 21 22 23 21 H 0.000000 22 C 2.198679 0.000000 23 H 2.499090 1.087330 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8050503 0.9018415 0.8575286 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 632.2970694720 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.15D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000016 0.000000 -0.000135 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.537124966 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-01 1.13D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-02 3.33D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.44D-05 1.37D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.33D-07 8.33D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D-10 1.74D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.48D-13 5.20D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.62D-17 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 386 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 0.004621292 0.000304520 0.002239378 2 6 0.004620529 -0.000304505 0.002238830 3 1 0.000613306 -0.000014644 0.000329401 4 1 0.000613466 0.000014595 0.000329461 5 6 0.002152353 -0.000013285 0.000780466 6 1 0.000165165 0.000052737 -0.000218851 7 1 -0.000088027 -0.000019568 0.000176324 8 6 0.002151999 0.000013576 0.000780708 9 1 0.000165102 -0.000052676 -0.000218916 10 1 -0.000088139 0.000019541 0.000176427 11 6 -0.005454643 0.000030153 -0.003094916 12 6 -0.002581197 0.000000061 -0.001072805 13 6 -0.005454700 -0.000029734 -0.003094995 14 1 -0.000501551 -0.000006101 -0.000307608 15 1 -0.000448347 -0.000000004 -0.000088519 16 1 -0.000140141 0.000000017 -0.000345219 17 1 -0.000501602 0.000006081 -0.000307682 18 8 -0.001405096 -0.000174028 0.000573039 19 8 -0.001405086 0.000173476 0.000573459 20 6 0.001350050 0.000109328 0.000247982 21 1 0.000132807 0.000005844 0.000028314 22 6 0.001349735 -0.000109529 0.000247486 23 1 0.000132727 -0.000005856 0.000028239 ------------------------------------------------------------------- Cartesian Forces: Max 0.005454700 RMS 0.001525719 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 = 0.000000061 at pt 69 Maximum DWI gradient std dev = 0.003744980 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 5.00671 # 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 1.525163 1.424545 0.249377 2 6 0 1.525357 -1.424543 0.249068 3 1 0 1.487380 -2.511267 0.202635 4 1 0 1.487013 2.511272 0.203174 5 6 0 0.868516 -0.780189 1.445537 6 1 0 -0.151596 -1.169997 1.526893 7 1 0 1.386794 -1.146489 2.342676 8 6 0 0.868518 0.779835 1.445763 9 1 0 -0.151583 1.169611 1.527414 10 1 0 1.386957 1.145878 2.342915 11 6 0 -1.045524 0.663941 -1.167361 12 6 0 -2.469720 -0.000085 0.424512 13 6 0 -1.045513 -0.663726 -1.167515 14 1 0 -0.537294 1.389088 -1.776610 15 1 0 -2.341943 -0.000211 1.512938 16 1 0 -3.540421 -0.000062 0.163728 17 1 0 -0.537256 -1.388726 -1.776919 18 8 0 -1.839452 1.154739 -0.134491 19 8 0 -1.839438 -1.154773 -0.134759 20 6 0 2.177725 0.731079 -0.696097 21 1 0 2.668476 1.250040 -1.515924 22 6 0 2.177843 -0.730781 -0.696242 23 1 0 2.668709 -1.249499 -1.516153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.849087 0.000000 3 H 3.936271 1.088379 0.000000 4 H 1.088378 3.936270 5.022540 0.000000 5 C 2.592843 1.509361 2.219106 3.572076 0.000000 6 H 3.342935 2.123630 2.497781 4.241346 1.095079 7 H 3.318321 2.116532 2.540180 4.238718 1.098929 8 C 1.509362 2.592836 3.572074 2.219108 1.560025 9 H 2.123640 3.343042 4.241475 2.497732 2.202051 10 H 2.116521 3.318194 4.238584 2.540238 2.187190 11 C 3.032176 3.602425 4.286542 3.421219 3.546308 12 C 4.244918 4.245056 4.691898 4.691657 3.576993 13 C 3.602337 3.032312 3.421442 4.286384 3.241159 14 H 2.891298 4.034156 4.819698 3.045761 4.130896 15 H 4.310571 4.310695 4.762984 4.762765 3.304536 16 H 5.262792 5.262940 5.620183 5.619915 4.657292 17 H 4.034097 2.891414 3.045962 4.819587 3.568016 18 O 3.397172 4.256965 4.961962 3.608264 3.684227 19 O 4.256874 3.397343 3.608550 4.961790 3.157636 20 C 1.341884 2.442464 3.434692 2.110653 2.929941 21 H 2.110428 3.402251 4.300682 2.437594 4.016459 22 C 2.442460 1.341885 2.110652 3.434691 2.510775 23 H 3.402250 2.110427 2.437587 4.300685 3.497507 6 7 8 9 10 6 H 0.000000 7 H 1.741465 0.000000 8 C 2.202058 2.187187 0.000000 9 H 2.339608 2.897512 1.095079 0.000000 10 H 2.897639 2.292366 1.098930 1.741468 0.000000 11 C 3.379562 4.638339 3.241204 2.883859 4.297821 12 C 2.820928 4.457162 3.577018 2.821053 4.457293 13 C 2.883614 4.297745 3.546351 3.379775 4.638393 14 H 4.196524 5.205745 3.568079 3.333695 4.553282 15 H 2.483186 3.988220 3.304549 2.483218 3.988367 16 H 3.835505 5.508136 4.657317 3.835623 5.508275 17 H 3.333430 4.553209 4.130925 4.196719 5.205751 18 O 3.318651 4.673400 3.157666 2.368766 4.067841 19 O 2.368571 4.067717 3.684262 3.318800 4.673487 20 C 3.739186 3.658548 2.510770 3.249921 3.167486 21 H 4.802929 4.719624 3.497504 4.149833 4.067405 22 C 3.249850 3.167584 2.929928 3.739299 3.658391 23 H 4.149768 4.067490 4.016446 4.803066 4.719441 11 12 13 14 15 11 C 0.000000 12 C 2.236811 0.000000 13 C 1.327668 2.236814 0.000000 14 H 1.074859 3.241761 2.200757 0.000000 15 H 3.050541 1.095900 3.050542 4.001005 0.000000 16 H 2.904687 1.102002 2.904690 3.835808 1.804638 17 H 2.200759 3.241765 1.074860 2.777814 4.001004 18 O 1.392129 1.429455 2.237028 2.108813 2.073747 19 O 2.237026 1.429456 1.392131 3.295829 2.073747 20 C 3.258210 4.836229 3.543583 2.995298 5.083505 21 H 3.776084 5.632865 4.192565 3.219356 5.986772 22 C 3.543628 4.836305 3.258314 3.610125 5.083568 23 H 4.192665 5.632999 3.776258 4.160341 5.986881 16 17 18 19 20 16 H 0.000000 17 H 3.835818 0.000000 18 O 2.077449 3.295831 0.000000 19 O 2.077449 2.108816 2.309512 0.000000 20 C 5.828470 3.610107 4.078309 4.473158 0.000000 21 H 6.552434 4.160279 4.715810 5.292640 1.087324 22 C 5.828554 2.995416 4.473187 4.078428 1.461860 23 H 6.552587 3.219565 5.292719 4.715996 2.199147 21 22 23 21 H 0.000000 22 C 2.199148 0.000000 23 H 2.499539 1.087324 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8010571 0.8947632 0.8518827 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 631.2084635707 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.14D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000007 0.000000 -0.000159 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.538113470 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-01 1.13D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-02 3.34D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.50D-05 1.37D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.33D-07 8.58D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.49D-10 1.80D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.46D-13 5.24D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.45D-17 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 387 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 0.004133312 0.000230614 0.001971454 2 6 0.004132695 -0.000230589 0.001970974 3 1 0.000537916 -0.000007455 0.000284920 4 1 0.000538046 0.000007506 0.000284971 5 6 0.002108948 -0.000012106 0.000771506 6 1 0.000165702 0.000047495 -0.000174643 7 1 -0.000049481 -0.000017703 0.000154431 8 6 0.002108720 0.000012262 0.000771799 9 1 0.000165623 -0.000047402 -0.000174681 10 1 -0.000049549 0.000017697 0.000154529 11 6 -0.005003549 0.000035926 -0.002751488 12 6 -0.002498329 -0.000000041 -0.001113263 13 6 -0.005003765 -0.000035791 -0.002751423 14 1 -0.000480231 -0.000005491 -0.000288673 15 1 -0.000438054 0.000000018 -0.000096279 16 1 -0.000127383 0.000000046 -0.000343786 17 1 -0.000480335 0.000005594 -0.000288673 18 8 -0.001342020 -0.000185549 0.000500097 19 8 -0.001341921 0.000185209 0.000500223 20 6 0.001335764 0.000089321 0.000281007 21 1 0.000126276 0.000004262 0.000028181 22 6 0.001335410 -0.000089568 0.000280698 23 1 0.000126208 -0.000004256 0.000028117 ------------------------------------------------------------------- Cartesian Forces: Max 0.005003765 RMS 0.001396936 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.003731358 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 5.27022 # 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 1.538378 1.425204 0.255660 2 6 0 1.538570 -1.425203 0.255349 3 1 0 1.507599 -2.512321 0.213257 4 1 0 1.507236 2.512327 0.213798 5 6 0 0.875597 -0.780155 1.448063 6 1 0 -0.145845 -1.168481 1.520739 7 1 0 1.385982 -1.147462 2.349275 8 6 0 0.875597 0.779802 1.448289 9 1 0 -0.145834 1.168099 1.521259 10 1 0 1.386143 1.146850 2.349518 11 6 0 -1.061694 0.663959 -1.176230 12 6 0 -2.477994 -0.000085 0.420670 13 6 0 -1.061683 -0.663743 -1.176383 14 1 0 -0.555862 1.389014 -1.787930 15 1 0 -2.359324 -0.000211 1.509771 16 1 0 -3.546464 -0.000061 0.149782 17 1 0 -0.555827 -1.388651 -1.788241 18 8 0 -1.842824 1.154310 -0.133239 19 8 0 -1.842810 -1.154346 -0.133507 20 6 0 2.182248 0.731330 -0.695140 21 1 0 2.673418 1.250221 -1.514754 22 6 0 2.182364 -0.731032 -0.695287 23 1 0 2.673648 -1.249681 -1.514985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.850407 0.000000 3 H 3.937874 1.088374 0.000000 4 H 1.088374 3.937873 5.024648 0.000000 5 C 2.593206 1.509366 2.219137 3.572508 0.000000 6 H 3.341293 2.122351 2.499859 4.241358 1.095182 7 H 3.320401 2.117769 2.537755 4.238987 1.098904 8 C 1.509367 2.593200 3.572507 2.219139 1.559957 9 H 2.122361 3.341401 4.241486 2.499809 2.200993 10 H 2.117758 3.320276 4.238856 2.537812 2.187836 11 C 3.064340 3.629792 4.315170 3.456594 3.567277 12 C 4.264965 4.265100 4.715856 4.715619 3.593134 13 C 3.629706 3.064473 3.456812 4.315016 3.264095 14 H 2.926331 4.059736 4.845930 3.086279 4.150424 15 H 4.335515 4.335638 4.790066 4.789851 3.328187 16 H 5.281876 5.282021 5.644380 5.644118 4.674259 17 H 4.059681 2.926448 3.086479 4.845824 3.590669 18 O 3.414258 4.270681 4.978914 3.631466 3.692219 19 O 4.270593 3.414427 3.631747 4.978746 3.167194 20 C 1.341660 2.443028 3.435347 2.110393 2.930059 21 H 2.110284 3.402798 4.301381 2.437372 4.016574 22 C 2.443025 1.341660 2.110391 3.435347 2.510777 23 H 3.402797 2.110283 2.437366 4.301384 3.497584 6 7 8 9 10 6 H 0.000000 7 H 1.741669 0.000000 8 C 2.201000 2.187833 0.000000 9 H 2.336580 2.897222 1.095181 0.000000 10 H 2.897347 2.294312 1.098906 1.741671 0.000000 11 C 3.386776 4.658491 3.264141 2.892992 4.319257 12 C 2.830939 4.468366 3.593160 2.831063 4.468497 13 C 2.892747 4.319180 3.567321 3.386989 4.658549 14 H 4.201926 5.226943 3.590729 3.341805 4.576953 15 H 2.502891 4.006029 3.328200 2.502921 4.006176 16 H 3.848238 5.521170 4.674284 3.848354 5.521309 17 H 3.341542 4.576880 4.150456 4.202124 5.226955 18 O 3.318244 4.678271 3.167224 2.370091 4.073128 19 O 2.369899 4.073003 3.692255 3.318392 4.678360 20 C 3.733553 3.665018 2.510772 3.243942 3.174332 21 H 4.797143 4.726213 3.497582 4.143947 4.074354 22 C 3.243870 3.174428 2.930047 3.733668 3.664866 23 H 4.143882 4.074436 4.016563 4.797282 4.726035 11 12 13 14 15 11 C 0.000000 12 C 2.235386 0.000000 13 C 1.327702 2.235388 0.000000 14 H 1.075058 3.240694 2.200831 0.000000 15 H 3.056070 1.095547 3.056071 4.007150 0.000000 16 H 2.893667 1.102274 2.893670 3.824651 1.805234 17 H 2.200832 3.240698 1.075058 2.777665 4.007149 18 O 1.392278 1.429295 2.236884 2.109350 2.073445 19 O 2.236883 1.429296 1.392280 3.295760 2.073445 20 C 3.280113 4.847458 3.563833 3.020593 5.101241 21 H 3.795966 5.643241 4.210549 3.243784 6.003317 22 C 3.563876 4.847533 3.280216 3.631301 5.101304 23 H 4.210647 5.643373 3.796139 4.179348 6.003426 16 17 18 19 20 16 H 0.000000 17 H 3.824659 0.000000 18 O 2.077272 3.295761 0.000000 19 O 2.077272 2.109352 2.308656 0.000000 20 C 5.836691 3.631286 4.086055 4.480212 0.000000 21 H 6.559025 4.179290 4.723793 5.299632 1.087319 22 C 5.836773 3.020712 4.480240 4.086174 1.462361 23 H 6.559176 3.243993 5.299709 4.723978 2.199550 21 22 23 21 H 0.000000 22 C 2.199551 0.000000 23 H 2.499902 1.087319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7973126 0.8876229 0.8461501 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 630.1188810510 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.13D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000180 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.539017482 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.23D-01 1.13D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-02 3.36D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.56D-05 1.37D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.32D-07 8.81D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.47D-10 1.85D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-13 5.28D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.29D-17 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 387 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 0.003683158 0.000173189 0.001724263 2 6 0.003682614 -0.000173197 0.001723914 3 1 0.000468180 -0.000002952 0.000243771 4 1 0.000468294 0.000002860 0.000243812 5 6 0.002051722 -0.000010636 0.000754100 6 1 0.000163832 0.000042087 -0.000134826 7 1 -0.000015488 -0.000015807 0.000134940 8 6 0.002051629 0.000010901 0.000754289 9 1 0.000163829 -0.000042044 -0.000134840 10 1 -0.000015531 0.000015764 0.000135002 11 6 -0.004574762 0.000039578 -0.002434838 12 6 -0.002406484 0.000000138 -0.001134658 13 6 -0.004574804 -0.000039158 -0.002435045 14 1 -0.000454827 -0.000005170 -0.000266530 15 1 -0.000424821 -0.000000016 -0.000102867 16 1 -0.000114089 0.000000010 -0.000338093 17 1 -0.000454838 0.000005090 -0.000266621 18 8 -0.001287295 -0.000193617 0.000432189 19 8 -0.001287514 0.000193066 0.000432521 20 6 0.001318736 0.000072817 0.000307258 21 1 0.000119980 0.000003021 0.000027724 22 6 0.001318555 -0.000072889 0.000306861 23 1 0.000119923 -0.000003037 0.000027675 ------------------------------------------------------------------- Cartesian Forces: Max 0.004574804 RMS 0.001276993 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 = 0.000000068 at pt 68 Maximum DWI gradient std dev = 0.003751978 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 5.53373 # 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 1.551256 1.425746 0.261662 2 6 0 1.551446 -1.425745 0.261350 3 1 0 1.526819 -2.513164 0.223171 4 1 0 1.526460 2.513169 0.223714 5 6 0 0.883113 -0.780126 1.450762 6 1 0 -0.139520 -1.167001 1.515621 7 1 0 1.386387 -1.148385 2.355547 8 6 0 0.883114 0.779773 1.450990 9 1 0 -0.139511 1.166622 1.516141 10 1 0 1.386547 1.147772 2.355794 11 6 0 -1.077859 0.663998 -1.184813 12 6 0 -2.486693 -0.000085 0.416417 13 6 0 -1.077848 -0.663782 -1.184967 14 1 0 -0.574981 1.388976 -1.799361 15 1 0 -2.377703 -0.000211 1.506164 16 1 0 -3.552668 -0.000059 0.134807 17 1 0 -0.574948 -1.388611 -1.799673 18 8 0 -1.846375 1.153825 -0.132055 19 8 0 -1.846361 -1.153861 -0.132322 20 6 0 2.187129 0.731552 -0.694005 21 1 0 2.678568 1.250365 -1.513501 22 6 0 2.187244 -0.731254 -0.694153 23 1 0 2.678796 -1.249824 -1.513734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851491 0.000000 3 H 3.939174 1.088368 0.000000 4 H 1.088368 3.939173 5.026333 0.000000 5 C 2.593501 1.509369 2.219180 3.572861 0.000000 6 H 3.339682 2.121205 2.501853 4.241246 1.095289 7 H 3.322301 2.118923 2.535620 4.239258 1.098879 8 C 1.509370 2.593495 3.572860 2.219181 1.559898 9 H 2.121216 3.339790 4.241373 2.501803 2.199968 10 H 2.118912 3.322179 4.239128 2.535676 2.188451 11 C 3.095932 3.656728 4.342940 3.490825 3.588476 12 C 4.285088 4.285221 4.739323 4.739090 3.610253 13 C 3.656645 3.096064 3.491039 4.342790 3.287244 14 H 2.961427 4.085447 4.871847 3.126131 4.170652 15 H 4.361062 4.361184 4.817292 4.817079 3.353246 16 H 5.300854 5.300997 5.667864 5.667607 4.692163 17 H 4.085395 2.961545 3.126331 4.871745 3.614073 18 O 3.431159 4.284173 4.995140 3.653821 3.700754 19 O 4.284087 3.431326 3.654097 4.994978 3.177399 20 C 1.341469 2.443507 3.435899 2.110179 2.930128 21 H 2.110164 3.403243 4.301942 2.437200 4.016641 22 C 2.443504 1.341470 2.110177 3.435898 2.510738 23 H 3.403242 2.110163 2.437195 4.301944 3.497618 6 7 8 9 10 6 H 0.000000 7 H 1.741900 0.000000 8 C 2.199974 2.188447 0.000000 9 H 2.333623 2.896933 1.095288 0.000000 10 H 2.897058 2.296156 1.098881 1.741902 0.000000 11 C 3.394905 4.678823 3.287289 2.903150 4.340879 12 C 2.842387 4.481023 3.610279 2.842510 4.481154 13 C 2.902906 4.340799 3.588522 3.395120 4.678884 14 H 4.208533 5.248659 3.614131 3.351362 4.601204 15 H 2.524075 4.025933 3.353259 2.524105 4.026080 16 H 3.862380 5.535757 4.692188 3.862495 5.535896 17 H 3.351102 4.601130 4.170688 4.208734 5.248677 18 O 3.318798 4.683917 3.177428 2.372783 4.079364 19 O 2.372593 4.079238 3.700790 3.318948 4.684008 20 C 3.728303 3.670847 2.510734 3.238408 3.180479 21 H 4.791749 4.732152 3.497616 4.138515 4.080598 22 C 3.238334 3.180572 2.930118 3.728421 3.670698 23 H 4.138449 4.080680 4.016631 4.791890 4.731978 11 12 13 14 15 11 C 0.000000 12 C 2.233776 0.000000 13 C 1.327781 2.233779 0.000000 14 H 1.075243 3.239414 2.200948 0.000000 15 H 3.061393 1.095184 3.061395 4.013246 0.000000 16 H 2.882195 1.102546 2.882198 3.812748 1.805868 17 H 2.200949 3.239418 1.075244 2.777587 4.013246 18 O 1.392425 1.429103 2.236728 2.109893 2.073131 19 O 2.236727 1.429104 1.392427 3.295671 2.073131 20 C 3.302362 4.859314 3.584421 3.046845 5.119953 21 H 3.816098 5.654036 4.228777 3.269022 6.020647 22 C 3.584463 4.859389 3.302466 3.653320 5.120016 23 H 4.228872 5.654167 3.816269 4.199037 6.020756 16 17 18 19 20 16 H 0.000000 17 H 3.812755 0.000000 18 O 2.077041 3.295673 0.000000 19 O 2.077041 2.109895 2.307687 0.000000 20 C 5.845293 3.653308 4.094295 4.487684 0.000000 21 H 6.565727 4.198982 4.732105 5.306877 1.087314 22 C 5.845375 3.046966 4.487712 4.094414 1.462806 23 H 6.565877 3.269232 5.306952 4.732289 2.199896 21 22 23 21 H 0.000000 22 C 2.199896 0.000000 23 H 2.500189 1.087314 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7938193 0.8804269 0.8403293 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 629.0285628633 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.14D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000003 0.000000 -0.000197 Rot= 1.000000 0.000000 0.000062 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.539842820 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.23D-01 1.15D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-02 3.37D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.64D-05 1.36D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.32D-07 9.00D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.45D-10 1.90D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.42D-13 5.34D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.14D-17 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 387 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 0.003273299 0.000129224 0.001499377 2 6 0.003272915 -0.000129199 0.001499053 3 1 0.000404882 -0.000000220 0.000206528 4 1 0.000404966 0.000000305 0.000206562 5 6 0.001981772 -0.000009203 0.000728628 6 1 0.000160016 0.000036868 -0.000100057 7 1 0.000013444 -0.000013891 0.000117700 8 6 0.001981791 0.000009265 0.000728940 9 1 0.000159961 -0.000036764 -0.000100040 10 1 0.000013453 0.000013886 0.000117775 11 6 -0.004168772 0.000041628 -0.002144276 12 6 -0.002305715 -0.000000066 -0.001136519 13 6 -0.004169061 -0.000041666 -0.002144168 14 1 -0.000426039 -0.000004744 -0.000242635 15 1 -0.000408421 0.000000025 -0.000107990 16 1 -0.000100845 0.000000061 -0.000327830 17 1 -0.000426151 0.000004888 -0.000242600 18 8 -0.001242761 -0.000197556 0.000367983 19 8 -0.001242747 0.000197348 0.000367872 20 6 0.001298124 0.000058863 0.000325823 21 1 0.000114036 0.000002104 0.000027112 22 6 0.001297859 -0.000059066 0.000325689 23 1 0.000113995 -0.000002091 0.000027071 ------------------------------------------------------------------- Cartesian Forces: Max 0.004169061 RMS 0.001165852 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 = 0.000000072 at pt 68 Maximum DWI gradient std dev = 0.003834832 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 5.79723 # 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 1.563798 1.426191 0.267374 2 6 0 1.563987 -1.426189 0.267061 3 1 0 1.545017 -2.513832 0.232355 4 1 0 1.544662 2.513838 0.232899 5 6 0 0.891046 -0.780101 1.453617 6 1 0 -0.132653 -1.165569 1.511540 7 1 0 1.388005 -1.149248 2.361496 8 6 0 0.891047 0.779749 1.453846 9 1 0 -0.132644 1.165194 1.512062 10 1 0 1.388166 1.148633 2.361746 11 6 0 -1.093989 0.664057 -1.193090 12 6 0 -2.495802 -0.000085 0.411784 13 6 0 -1.093979 -0.663840 -1.193244 14 1 0 -0.594488 1.388972 -1.810761 15 1 0 -2.396982 -0.000211 1.502131 16 1 0 -3.559022 -0.000058 0.118934 17 1 0 -0.594458 -1.388606 -1.811075 18 8 0 -1.850145 1.153287 -0.130952 19 8 0 -1.850132 -1.153324 -0.131219 20 6 0 2.192386 0.731748 -0.692695 21 1 0 2.683947 1.250475 -1.512166 22 6 0 2.192501 -0.731451 -0.692843 23 1 0 2.684174 -1.249935 -1.512401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852380 0.000000 3 H 3.940223 1.088361 0.000000 4 H 1.088361 3.940222 5.027669 0.000000 5 C 2.593741 1.509369 2.219230 3.573149 0.000000 6 H 3.338131 2.120197 2.503738 4.241031 1.095400 7 H 3.324024 2.119982 2.533769 4.239535 1.098855 8 C 1.509369 2.593736 3.573148 2.219231 1.559850 9 H 2.120208 3.338240 4.241158 2.503688 2.198983 10 H 2.119971 3.323902 4.239405 2.533823 2.189027 11 C 3.126920 3.683206 4.369808 3.523863 3.609850 12 C 4.305284 4.305415 4.762283 4.762054 3.628303 13 C 3.683125 3.127051 3.524074 4.369662 3.310546 14 H 2.996369 4.111142 4.897313 3.165096 4.191402 15 H 4.387143 4.387264 4.844582 4.844373 3.379603 16 H 5.319727 5.319869 5.690618 5.690364 4.710940 17 H 4.111094 2.996489 3.165295 4.897217 3.638023 18 O 3.447919 4.297488 5.010676 3.675350 3.709849 19 O 4.297405 3.448084 3.675622 5.010517 3.188269 20 C 1.341307 2.443913 3.436363 2.110003 2.930158 21 H 2.110064 3.403600 4.302385 2.437069 4.016665 22 C 2.443911 1.341308 2.110002 3.436363 2.510665 23 H 3.403599 2.110064 2.437065 4.302387 3.497615 6 7 8 9 10 6 H 0.000000 7 H 1.742152 0.000000 8 C 2.198989 2.189023 0.000000 9 H 2.330763 2.896645 1.095400 0.000000 10 H 2.896770 2.297881 1.098856 1.742154 0.000000 11 C 3.403928 4.699303 3.310592 2.914304 4.362656 12 C 2.855222 4.495099 3.628330 2.855346 4.495232 13 C 2.914059 4.362573 3.609898 3.404146 4.699368 14 H 4.216237 5.270727 3.638080 3.362221 4.625850 15 H 2.546632 4.047829 3.379616 2.546663 4.047978 16 H 3.877857 5.551828 4.710966 3.877974 5.551969 17 H 3.361960 4.625776 4.191443 4.216444 5.270750 18 O 3.320339 4.690371 3.188299 2.376856 4.086590 19 O 2.376666 4.086463 3.709887 3.320492 4.690464 20 C 3.723476 3.676038 2.510662 3.233356 3.185933 21 H 4.786784 4.737446 3.497613 4.133571 4.086148 22 C 3.233281 3.186025 2.930150 3.723596 3.675892 23 H 4.133503 4.086229 4.016657 4.786928 4.737275 11 12 13 14 15 11 C 0.000000 12 C 2.231991 0.000000 13 C 1.327898 2.231993 0.000000 14 H 1.075416 3.237928 2.201104 0.000000 15 H 3.066474 1.094817 3.066475 4.019212 0.000000 16 H 2.870338 1.102813 2.870340 3.800208 1.806536 17 H 2.201105 3.237931 1.075416 2.777578 4.019212 18 O 1.392571 1.428881 2.236561 2.110445 2.072812 19 O 2.236559 1.428882 1.392573 3.295569 2.072812 20 C 3.324942 4.871813 3.605331 3.073871 5.139584 21 H 3.836469 5.665270 4.247239 3.294917 6.038712 22 C 3.605372 4.871887 3.325045 3.676037 5.139648 23 H 4.247333 5.665400 3.836640 4.219297 6.038821 16 17 18 19 20 16 H 0.000000 17 H 3.800215 0.000000 18 O 2.076754 3.295570 0.000000 19 O 2.076754 2.110447 2.306612 0.000000 20 C 5.854313 3.676028 4.103085 4.495632 0.000000 21 H 6.572593 4.219246 4.740800 5.314427 1.087310 22 C 5.854394 3.073994 4.495659 4.103204 1.463199 23 H 6.572742 3.295127 5.314501 4.740983 2.200191 21 22 23 21 H 0.000000 22 C 2.200191 0.000000 23 H 2.500410 1.087309 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7905797 0.8731810 0.8344188 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 627.9377747581 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.14D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000002 0.000000 -0.000210 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.540595235 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 1.17D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.07D-02 3.38D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.72D-05 1.36D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.34D-07 9.17D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.43D-10 1.93D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.40D-13 5.41D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.99D-17 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 387 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 0.002905209 0.000095985 0.001297433 2 6 0.002904894 -0.000095989 0.001297234 3 1 0.000348586 0.000001009 0.000173572 4 1 0.000348656 -0.000001077 0.000173595 5 6 0.001900444 -0.000007672 0.000696076 6 1 0.000154480 0.000031898 -0.000070725 7 1 0.000036952 -0.000012104 0.000102602 8 6 0.001900586 0.000007860 0.000696294 9 1 0.000154502 -0.000031847 -0.000070685 10 1 0.000036984 0.000012057 0.000102644 11 6 -0.003785571 0.000042720 -0.001878151 12 6 -0.002196916 0.000000129 -0.001118105 13 6 -0.003785660 -0.000042422 -0.001878349 14 1 -0.000395201 -0.000004689 -0.000217726 15 1 -0.000388546 -0.000000012 -0.000111350 16 1 -0.000088144 0.000000018 -0.000312850 17 1 -0.000395214 0.000004628 -0.000217800 18 8 -0.001209266 -0.000197771 0.000304916 19 8 -0.001209569 0.000197311 0.000305072 20 6 0.001272946 0.000047326 0.000336898 21 1 0.000108503 0.000001397 0.000026390 22 6 0.001272871 -0.000047350 0.000336653 23 1 0.000108474 -0.000001408 0.000026363 ------------------------------------------------------------------- Cartesian Forces: Max 0.003785660 RMS 0.001063246 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 = 0.000000073 at pt 68 Maximum DWI gradient std dev = 0.004006158 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 6.06074 # 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 1.576022 1.426556 0.272793 2 6 0 1.576209 -1.426554 0.272479 3 1 0 1.562215 -2.514358 0.240812 4 1 0 1.561863 2.514364 0.241358 5 6 0 0.899371 -0.780081 1.456604 6 1 0 -0.125284 -1.164196 1.508454 7 1 0 1.390793 -1.150046 2.367132 8 6 0 0.899373 0.779729 1.456834 9 1 0 -0.125274 1.163824 1.508979 10 1 0 1.390957 1.149430 2.367384 11 6 0 -1.110048 0.664132 -1.201038 12 6 0 -2.505298 -0.000084 0.406820 13 6 0 -1.110038 -0.663914 -1.201193 14 1 0 -0.614225 1.389001 -1.821997 15 1 0 -2.417005 -0.000211 1.497702 16 1 0 -3.565521 -0.000056 0.102360 17 1 0 -0.614198 -1.388634 -1.822313 18 8 0 -1.854188 1.152703 -0.129956 19 8 0 -1.854175 -1.152741 -0.130223 20 6 0 2.198036 0.731923 -0.691216 21 1 0 2.689581 1.250557 -1.510749 22 6 0 2.198150 -0.731626 -0.691365 23 1 0 2.689807 -1.250017 -1.510985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853110 0.000000 3 H 3.941068 1.088355 0.000000 4 H 1.088355 3.941068 5.028723 0.000000 5 C 2.593937 1.509367 2.219286 3.573386 0.000000 6 H 3.336659 2.119326 2.505495 4.240732 1.095514 7 H 3.325575 2.120945 2.532186 4.239822 1.098832 8 C 1.509368 2.593933 3.573385 2.219287 1.559810 9 H 2.119337 3.336771 4.240860 2.505445 2.198046 10 H 2.120934 3.325453 4.239691 2.532240 2.189563 11 C 3.157283 3.709204 4.395762 3.555696 3.631332 12 C 4.325556 4.325687 4.784746 4.784520 3.647220 13 C 3.709126 3.157413 3.555905 4.395619 3.333933 14 H 3.030963 4.136688 4.922224 3.203005 4.212495 15 H 4.413652 4.413772 4.871848 4.871640 3.407086 16 H 5.338514 5.338655 5.712668 5.712416 4.730506 17 H 4.136644 3.031085 3.203204 4.922131 3.662312 18 O 3.464612 4.310701 5.025596 3.696133 3.719531 19 O 4.310620 3.464777 3.696403 5.025441 3.199831 20 C 1.341168 2.444259 3.436755 2.109860 2.930156 21 H 2.109979 3.403884 4.302733 2.436972 4.016656 22 C 2.444257 1.341168 2.109859 3.436755 2.510567 23 H 3.403884 2.109978 2.436968 4.302735 3.497583 6 7 8 9 10 6 H 0.000000 7 H 1.742417 0.000000 8 C 2.198052 2.189559 0.000000 9 H 2.328021 2.896357 1.095514 0.000000 10 H 2.896483 2.299476 1.098833 1.742419 0.000000 11 C 3.413779 4.719882 3.333979 2.926374 4.384538 12 C 2.869359 4.510517 3.647249 2.869486 4.510654 13 C 2.926125 4.384452 3.631383 3.414003 4.719950 14 H 4.224900 5.292982 3.662366 3.374193 4.650706 15 H 2.570401 4.071530 3.407101 2.570435 4.071682 16 H 3.894555 5.569266 4.730533 3.894675 5.569410 17 H 3.373932 4.650630 4.212541 4.225115 5.293012 18 O 3.322878 4.697659 3.199861 2.382304 4.094836 19 O 2.382112 4.094705 3.719573 3.323035 4.697757 20 C 3.719090 3.680617 2.510564 3.228803 3.190725 21 H 4.782268 4.742121 3.497581 4.129127 4.091035 22 C 3.228725 3.190816 2.930149 3.719213 3.680472 23 H 4.129057 4.091115 4.016649 4.782415 4.741951 11 12 13 14 15 11 C 0.000000 12 C 2.230049 0.000000 13 C 1.328046 2.230051 0.000000 14 H 1.075577 3.236254 2.201293 0.000000 15 H 3.071268 1.094449 3.071269 4.024963 0.000000 16 H 2.858206 1.103073 2.858208 3.787186 1.807227 17 H 2.201294 3.236258 1.075577 2.777634 4.024963 18 O 1.392718 1.428633 2.236382 2.111006 2.072497 19 O 2.236381 1.428634 1.392719 3.295456 2.072497 20 C 3.347824 4.884964 3.626540 3.101488 5.160037 21 H 3.857071 5.676967 4.265928 3.321322 6.057427 22 C 3.626579 4.885037 3.347928 3.699303 5.160100 23 H 4.266020 5.677097 3.857242 4.240020 6.057535 16 17 18 19 20 16 H 0.000000 17 H 3.787192 0.000000 18 O 2.076412 3.295457 0.000000 19 O 2.076412 2.111008 2.305444 0.000000 20 C 5.863800 3.699297 4.112491 4.504119 0.000000 21 H 6.579701 4.239972 4.749947 5.322351 1.087305 22 C 5.863881 3.101613 4.504144 4.112610 1.463548 23 H 6.579849 3.321534 5.322423 4.750130 2.200442 21 22 23 21 H 0.000000 22 C 2.200442 0.000000 23 H 2.500575 1.087305 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7875946 0.8658890 0.8284162 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 626.8465052138 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.15D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000003 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.541280189 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.07D-02 3.38D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-05 1.38D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.36D-07 9.31D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.42D-10 1.96D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.38D-13 5.50D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.85D-17 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 387 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 0.002578127 0.000071308 0.001118283 2 6 0.002577947 -0.000071289 0.001118124 3 1 0.000299489 0.000001493 0.000144969 4 1 0.000299533 -0.000001456 0.000144985 5 6 0.001809158 -0.000006454 0.000657052 6 1 0.000147703 0.000027367 -0.000046915 7 1 0.000054915 -0.000010433 0.000089353 8 6 0.001809398 0.000006519 0.000657354 9 1 0.000147698 -0.000027280 -0.000046851 10 1 0.000054989 0.000010406 0.000089401 11 6 -0.003423444 0.000042012 -0.001635141 12 6 -0.002080579 0.000000004 -0.001079632 13 6 -0.003423679 -0.000042003 -0.001635161 14 1 -0.000363144 -0.000004572 -0.000192936 15 1 -0.000365093 0.000000012 -0.000112423 16 1 -0.000076726 0.000000049 -0.000293063 17 1 -0.000363223 0.000004649 -0.000192925 18 8 -0.001188027 -0.000193493 0.000241899 19 8 -0.001188213 0.000193247 0.000241770 20 6 0.001243222 0.000037611 0.000340413 21 1 0.000103414 0.000000911 0.000025558 22 6 0.001243135 -0.000037706 0.000340346 23 1 0.000103400 -0.000000904 0.000025540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003423679 RMS 0.000968592 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 = 0.000000070 at pt 68 Maximum DWI gradient std dev = 0.004258112 at pt 36 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 6.32426 # 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 1.587962 1.426858 0.277925 2 6 0 1.588149 -1.426856 0.277611 3 1 0 1.578479 -2.514774 0.248572 4 1 0 1.578129 2.514780 0.249118 5 6 0 0.908057 -0.780065 1.459695 6 1 0 -0.117459 -1.162888 1.506283 7 1 0 1.394671 -1.150781 2.372471 8 6 0 0.908060 0.779714 1.459926 9 1 0 -0.117448 1.162521 1.506813 10 1 0 1.394840 1.150162 2.372724 11 6 0 -1.125994 0.664218 -1.208632 12 6 0 -2.515153 -0.000084 0.401597 13 6 0 -1.125986 -0.664000 -1.208787 14 1 0 -0.634043 1.389058 -1.832953 15 1 0 -2.437562 -0.000211 1.492928 16 1 0 -3.572180 -0.000053 0.085357 17 1 0 -0.634019 -1.388690 -1.833271 18 8 0 -1.858573 1.152082 -0.129101 19 8 0 -1.858562 -1.152122 -0.129369 20 6 0 2.204090 0.732077 -0.689582 21 1 0 2.695504 1.250617 -1.509248 22 6 0 2.204205 -0.731780 -0.689731 23 1 0 2.695729 -1.250077 -1.509485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853714 0.000000 3 H 3.941752 1.088348 0.000000 4 H 1.088348 3.941752 5.029554 0.000000 5 C 2.594101 1.509366 2.219347 3.573583 0.000000 6 H 3.335283 2.118588 2.507117 4.240369 1.095631 7 H 3.326966 2.121812 2.530851 4.240121 1.098810 8 C 1.509367 2.594097 3.573582 2.219348 1.559779 9 H 2.118599 3.335396 4.240499 2.507067 2.197161 10 H 2.121801 3.326844 4.239989 2.530905 2.190059 11 C 3.187009 3.734713 4.420815 3.586348 3.652846 12 C 4.345919 4.346049 4.806756 4.806532 3.666921 13 C 3.734636 3.187139 3.586556 4.420675 3.357319 14 H 3.065052 4.161970 4.946504 3.239749 4.233757 15 H 4.440451 4.440570 4.898983 4.898777 3.435468 16 H 5.357259 5.357399 5.734086 5.733837 4.750763 17 H 4.161929 3.065176 3.239950 4.946414 3.686739 18 O 3.481346 4.323914 5.040019 3.716303 3.729840 19 O 4.323835 3.481512 3.716572 5.039867 3.212122 20 C 1.341046 2.444553 3.437086 2.109743 2.930131 21 H 2.109904 3.404110 4.303004 2.436901 4.016623 22 C 2.444551 1.341047 2.109742 3.437086 2.510451 23 H 3.404109 2.109904 2.436897 4.303006 3.497529 6 7 8 9 10 6 H 0.000000 7 H 1.742689 0.000000 8 C 2.197166 2.190055 0.000000 9 H 2.325409 2.896072 1.095630 0.000000 10 H 2.896200 2.300944 1.098812 1.742691 0.000000 11 C 3.424358 4.740493 3.357367 2.939236 4.406456 12 C 2.884681 4.527160 3.666952 2.884813 4.527302 13 C 2.938983 4.406367 3.652900 3.424589 4.740566 14 H 4.234358 5.315266 3.686792 3.387068 4.675592 15 H 2.595164 4.096758 3.435485 2.595201 4.096915 16 H 3.912329 5.587905 4.750792 3.912453 5.588053 17 H 3.386804 4.675515 4.233807 4.234581 5.315302 18 O 3.326417 4.705809 3.212152 2.389109 4.104124 19 O 2.388915 4.103989 3.729885 3.326581 4.705912 20 C 3.715146 3.684628 2.510448 3.224744 3.194902 21 H 4.778200 4.746222 3.497528 4.125176 4.095305 22 C 3.224664 3.194994 2.930125 3.715273 3.684483 23 H 4.125104 4.095386 4.016617 4.778351 4.746051 11 12 13 14 15 11 C 0.000000 12 C 2.227981 0.000000 13 C 1.328218 2.227983 0.000000 14 H 1.075725 3.234425 2.201508 0.000000 15 H 3.075728 1.094086 3.075729 4.030414 0.000000 16 H 2.845961 1.103319 2.845962 3.773883 1.807931 17 H 2.201509 3.234428 1.075726 2.777748 4.030414 18 O 1.392864 1.428365 2.236193 2.111573 2.072194 19 O 2.236192 1.428366 1.392865 3.295336 2.072194 20 C 3.370975 4.898774 3.648014 3.129524 5.181171 21 H 3.877896 5.689159 4.284836 3.348109 6.076676 22 C 3.648053 4.898848 3.371080 3.722978 5.181235 23 H 4.284927 5.689289 3.878067 4.261109 6.076786 16 17 18 19 20 16 H 0.000000 17 H 3.773888 0.000000 18 O 2.076020 3.295337 0.000000 19 O 2.076020 2.111575 2.304204 0.000000 20 C 5.873827 3.722974 4.122593 4.513223 0.000000 21 H 6.587169 4.261062 4.759635 5.330735 1.087301 22 C 5.873909 3.129653 4.513248 4.122713 1.463857 23 H 6.587318 3.348324 5.330806 4.759819 2.200655 21 22 23 21 H 0.000000 22 C 2.200655 0.000000 23 H 2.500694 1.087301 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848630 0.8585516 0.8223172 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 625.7542267360 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.16D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000014 0.000000 -0.000220 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.541902636 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.25D-01 1.21D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.08D-02 3.39D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.88D-05 1.41D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.38D-07 9.41D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.40D-10 1.98D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.37D-13 5.58D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 389 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 0.002289546 0.000053296 0.000960652 2 6 0.002289447 -0.000053286 0.000960582 3 1 0.000257301 0.000001414 0.000120532 4 1 0.000257328 -0.000001438 0.000120538 5 6 0.001709107 -0.000005435 0.000612274 6 1 0.000139897 0.000023226 -0.000028355 7 1 0.000067588 -0.000008952 0.000077711 8 6 0.001709442 0.000005546 0.000612549 9 1 0.000139928 -0.000023160 -0.000028273 10 1 0.000067684 0.000008906 0.000077743 11 6 -0.003080707 0.000040001 -0.001412963 12 6 -0.001957411 0.000000087 -0.001021731 13 6 -0.003080868 -0.000039862 -0.001413125 14 1 -0.000330690 -0.000004578 -0.000168718 15 1 -0.000338117 -0.000000004 -0.000110744 16 1 -0.000067344 0.000000029 -0.000268684 17 1 -0.000330726 0.000004565 -0.000168759 18 8 -0.001178312 -0.000184819 0.000177483 19 8 -0.001178653 0.000184475 0.000177447 20 6 0.001208983 0.000029704 0.000337315 21 1 0.000098781 0.000000562 0.000024648 22 6 0.001209014 -0.000029715 0.000337235 23 1 0.000098781 -0.000000565 0.000024641 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080868 RMS 0.000881111 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 = 0.000000062 at pt 68 Maximum DWI gradient std dev = 0.004542707 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 6.58777 # 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 1.599666 1.427110 0.282780 2 6 0 1.599853 -1.427108 0.282466 3 1 0 1.593906 -2.515104 0.255678 4 1 0 1.593557 2.515111 0.256224 5 6 0 0.917068 -0.780054 1.462855 6 1 0 -0.109226 -1.161651 1.504920 7 1 0 1.399537 -1.151455 2.377528 8 6 0 0.917074 0.779703 1.463088 9 1 0 -0.109212 1.161288 1.505456 10 1 0 1.399712 1.150833 2.377784 11 6 0 -1.141781 0.664312 -1.215844 12 6 0 -2.525336 -0.000084 0.396202 13 6 0 -1.141774 -0.664094 -1.215999 14 1 0 -0.653799 1.389140 -1.843521 15 1 0 -2.458395 -0.000211 1.487886 16 1 0 -3.579033 -0.000051 0.068264 17 1 0 -0.653777 -1.388771 -1.843840 18 8 0 -1.863384 1.151439 -0.128431 19 8 0 -1.863374 -1.151480 -0.128699 20 6 0 2.210567 0.732213 -0.687806 21 1 0 2.701758 1.250659 -1.507659 22 6 0 2.210682 -0.731917 -0.687955 23 1 0 2.701983 -1.250118 -1.507896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.854218 0.000000 3 H 3.942312 1.088342 0.000000 4 H 1.088342 3.942311 5.030215 0.000000 5 C 2.594241 1.509368 2.219411 3.573752 0.000000 6 H 3.334010 2.117973 2.508605 4.239963 1.095749 7 H 3.328215 2.122592 2.529737 4.240433 1.098791 8 C 1.509368 2.594238 3.573751 2.219411 1.559757 9 H 2.117985 3.334127 4.240096 2.508553 2.196332 10 H 2.122581 3.328091 4.240299 2.529791 2.190517 11 C 3.216094 3.759724 4.445002 3.615869 3.674300 12 C 4.366393 4.366522 4.828377 4.828154 3.687309 13 C 3.759650 3.216225 3.616077 4.444864 3.380612 14 H 3.098500 4.186886 4.970104 3.275263 4.255014 15 H 4.467368 4.467487 4.925867 4.925662 3.464467 16 H 5.376032 5.376172 5.754990 5.754741 4.771605 17 H 4.186849 3.098628 3.275467 4.970017 3.711108 18 O 3.498257 4.337252 5.054101 3.736041 3.740825 19 O 4.337175 3.498424 3.736309 5.053951 3.225192 20 C 1.340939 2.444805 3.437369 2.109649 2.930091 21 H 2.109837 3.404288 4.303216 2.436849 4.016573 22 C 2.444803 1.340940 2.109648 3.437369 2.510325 23 H 3.404288 2.109837 2.436846 4.303217 3.497462 6 7 8 9 10 6 H 0.000000 7 H 1.742961 0.000000 8 C 2.196337 2.190512 0.000000 9 H 2.322938 2.895792 1.095748 0.000000 10 H 2.895922 2.302288 1.098793 1.742963 0.000000 11 C 3.435530 4.761053 3.380661 2.952737 4.428323 12 C 2.901048 4.544880 3.687343 2.901186 4.545028 13 C 2.952477 4.428230 3.674358 3.435771 4.761133 14 H 4.244426 5.337421 3.711160 3.400608 4.700331 15 H 2.620654 4.123161 3.464487 2.620696 4.123325 16 H 3.931012 5.607547 4.771637 3.931142 5.607701 17 H 3.400340 4.700252 4.255070 4.244659 5.337463 18 O 3.330960 4.714849 3.225223 2.397249 4.114476 19 O 2.397051 4.114336 3.740875 3.331132 4.714958 20 C 3.711631 3.688123 2.510323 3.221161 3.198525 21 H 4.774568 4.749801 3.497461 4.121699 4.099018 22 C 3.221078 3.198618 2.930085 3.711763 3.687976 23 H 4.121624 4.099100 4.016568 4.774724 4.749629 11 12 13 14 15 11 C 0.000000 12 C 2.225834 0.000000 13 C 1.328406 2.225836 0.000000 14 H 1.075862 3.232483 2.201743 0.000000 15 H 3.079808 1.093735 3.079810 4.035484 0.000000 16 H 2.833815 1.103549 2.833817 3.760554 1.808633 17 H 2.201744 3.232486 1.075863 2.777910 4.035485 18 O 1.393008 1.428084 2.235998 2.112139 2.071911 19 O 2.235997 1.428085 1.393009 3.295214 2.071911 20 C 3.394359 4.913258 3.669721 3.157819 5.202815 21 H 3.898942 5.701890 4.303961 3.375165 6.096322 22 C 3.669758 4.913332 3.394464 3.746927 5.202879 23 H 4.304052 5.702020 3.899115 4.282476 6.096431 16 17 18 19 20 16 H 0.000000 17 H 3.760559 0.000000 18 O 2.075588 3.295215 0.000000 19 O 2.075588 2.112141 2.302919 0.000000 20 C 5.884498 3.746926 4.133489 4.523041 0.000000 21 H 6.595160 4.282432 4.769972 5.339685 1.087296 22 C 5.884580 3.157951 4.523064 4.133610 1.464130 23 H 6.595310 3.375383 5.339755 4.770158 2.200836 21 22 23 21 H 0.000000 22 C 2.200836 0.000000 23 H 2.500777 1.087296 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7823828 0.8511662 0.8161148 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 624.6598343658 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.17D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000030 0.000000 -0.000215 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.542466946 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.25D-01 1.23D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.08D-02 3.40D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.96D-05 1.43D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.40D-07 9.47D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.38D-10 2.01D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.35D-13 5.70D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.18D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 389 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 0.002035758 0.000040302 0.000822836 2 6 0.002035754 -0.000040278 0.000822817 3 1 0.000221418 0.000001167 0.000099881 4 1 0.000221426 -0.000001152 0.000099879 5 6 0.001601283 -0.000004703 0.000562065 6 1 0.000131345 0.000019503 -0.000014569 7 1 0.000075411 -0.000007617 0.000067367 8 6 0.001601693 0.000004767 0.000562380 9 1 0.000131371 -0.000019424 -0.000014472 10 1 0.000075534 0.000007577 0.000067399 11 6 -0.002755591 0.000036534 -0.001210269 12 6 -0.001828393 0.000000037 -0.000945976 13 6 -0.002755813 -0.000036513 -0.001210369 14 1 -0.000298000 -0.000004419 -0.000145503 15 1 -0.000307936 0.000000004 -0.000105978 16 1 -0.000060633 0.000000040 -0.000240295 17 1 -0.000298058 0.000004453 -0.000145517 18 8 -0.001178545 -0.000171400 0.000111975 19 8 -0.001178871 0.000171147 0.000111803 20 6 0.001170774 0.000023243 0.000328549 21 1 0.000094608 0.000000335 0.000023715 22 6 0.001170842 -0.000023271 0.000328566 23 1 0.000094623 -0.000000331 0.000023718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002755813 RMS 0.000800069 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 = 0.000000054 at pt 69 Maximum DWI gradient std dev = 0.004783167 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 6.85128 # 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 1.611190 1.427324 0.287373 2 6 0 1.611377 -1.427322 0.287059 3 1 0 1.608615 -2.515370 0.262187 4 1 0 1.608266 2.515377 0.262733 5 6 0 0.926366 -0.780048 1.466042 6 1 0 -0.100637 -1.160489 1.504231 7 1 0 1.405261 -1.152070 2.382320 8 6 0 0.926374 0.779697 1.466277 9 1 0 -0.100620 1.160131 1.504775 10 1 0 1.405446 1.151444 2.382576 11 6 0 -1.157357 0.664410 -1.222645 12 6 0 -2.535814 -0.000084 0.390741 13 6 0 -1.157351 -0.664191 -1.222802 14 1 0 -0.673337 1.389242 -1.853590 15 1 0 -2.479203 -0.000211 1.482676 16 1 0 -3.586139 -0.000048 0.051480 17 1 0 -0.673319 -1.388872 -1.853911 18 8 0 -1.868718 1.150791 -0.127995 19 8 0 -1.868710 -1.150833 -0.128264 20 6 0 2.217488 0.732335 -0.685899 21 1 0 2.708400 1.250687 -1.505972 22 6 0 2.217603 -0.732038 -0.686048 23 1 0 2.708627 -1.250146 -1.506208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.854646 0.000000 3 H 3.942776 1.088336 0.000000 4 H 1.088336 3.942775 5.030747 0.000000 5 C 2.594366 1.509373 2.219477 3.573900 0.000000 6 H 3.332847 2.117475 2.509964 4.239535 1.095869 7 H 3.329336 2.123291 2.528815 4.240758 1.098774 8 C 1.509373 2.594363 3.573900 2.219477 1.559745 9 H 2.117487 3.332968 4.239672 2.509911 2.195562 10 H 2.123279 3.329210 4.240620 2.528870 2.190939 11 C 3.244541 3.784235 4.468370 3.644324 3.695592 12 C 4.387006 4.387135 4.849690 4.849467 3.708276 13 C 3.784162 3.244673 3.644534 4.468233 3.403702 14 H 3.131172 4.211333 4.992977 3.309489 4.276076 15 H 4.494210 4.494328 4.952361 4.952156 3.493755 16 H 5.394929 5.395070 5.775527 5.775278 4.792920 17 H 4.211299 3.131304 3.309697 4.992893 3.735205 18 O 3.515503 4.350862 5.068020 3.755554 3.752545 19 O 4.350787 3.515671 3.755823 5.067873 3.239097 20 C 1.340845 2.445023 3.437613 2.109572 2.930042 21 H 2.109776 3.404431 4.303382 2.436812 4.016515 22 C 2.445022 1.340845 2.109571 3.437613 2.510197 23 H 3.404431 2.109776 2.436809 4.303383 3.497387 6 7 8 9 10 6 H 0.000000 7 H 1.743227 0.000000 8 C 2.195567 2.190934 0.000000 9 H 2.320620 2.895520 1.095869 0.000000 10 H 2.895654 2.303514 1.098776 1.743228 0.000000 11 C 3.447139 4.781462 3.403752 2.966690 4.450031 12 C 2.918303 4.563500 3.708313 2.918448 4.563656 13 C 2.966423 4.449933 3.695656 3.447391 4.781549 14 H 4.254889 5.359269 3.735256 3.414544 4.724721 15 H 2.646561 4.150325 3.493778 2.646609 4.150497 16 H 3.950422 5.627969 4.792956 3.950560 5.628131 17 H 3.414271 4.724640 4.276139 4.255135 5.359319 18 O 3.336508 4.724806 3.239129 2.406698 4.125908 19 O 2.406495 4.125763 3.752600 3.336692 4.724923 20 C 3.708524 3.691159 2.510195 3.218025 3.201656 21 H 4.771350 4.752917 3.497386 4.118663 4.102236 22 C 3.217939 3.201750 2.930038 3.708661 3.691010 23 H 4.118585 4.102320 4.016511 4.771511 4.752742 11 12 13 14 15 11 C 0.000000 12 C 2.223670 0.000000 13 C 1.328601 2.223672 0.000000 14 H 1.075987 3.230490 2.201988 0.000000 15 H 3.083466 1.093402 3.083467 4.040099 0.000000 16 H 2.822035 1.103757 2.822036 3.747511 1.809317 17 H 2.201989 3.230493 1.075988 2.778114 4.040100 18 O 1.393147 1.427801 2.235800 2.112693 2.071656 19 O 2.235799 1.427802 1.393149 3.295094 2.071656 20 C 3.417937 4.928435 3.691624 3.186205 5.224772 21 H 3.920213 5.715219 4.323306 3.402378 6.116207 22 C 3.691661 4.928510 3.418044 3.771011 5.224837 23 H 4.323397 5.715351 3.920389 4.304036 6.116318 16 17 18 19 20 16 H 0.000000 17 H 3.747515 0.000000 18 O 2.075133 3.295095 0.000000 19 O 2.075132 2.112695 2.301623 0.000000 20 C 5.895948 3.771013 4.145292 4.533684 0.000000 21 H 6.603878 4.303993 4.781089 5.349328 1.087292 22 C 5.896031 3.186341 4.533706 4.145416 1.464373 23 H 6.604030 3.402602 5.349398 4.781277 2.200990 21 22 23 21 H 0.000000 22 C 2.200990 0.000000 23 H 2.500833 1.087292 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7801528 0.8437285 0.8098002 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 623.5618753824 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.18D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000052 0.000000 -0.000204 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.542977001 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-02 3.40D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.04D-05 1.45D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.41D-07 9.49D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.37D-10 2.04D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.37D-13 5.84D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 389 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 0.001812801 0.000030855 0.000702784 2 6 0.001812865 -0.000030829 0.000702828 3 1 0.000191081 0.000000843 0.000082573 4 1 0.000191073 -0.000000847 0.000082561 5 6 0.001486644 -0.000004089 0.000507044 6 1 0.000122193 0.000016154 -0.000005009 7 1 0.000078942 -0.000006422 0.000058086 8 6 0.001487122 0.000004170 0.000507362 9 1 0.000122235 -0.000016080 -0.000004898 10 1 0.000079082 0.000006375 0.000058110 11 6 -0.002447611 0.000032194 -0.001025761 12 6 -0.001695026 0.000000060 -0.000855205 13 6 -0.002447814 -0.000032146 -0.001025919 14 1 -0.000265177 -0.000004141 -0.000123396 15 1 -0.000275241 -0.000000002 -0.000098070 16 1 -0.000056968 0.000000032 -0.000208916 17 1 -0.000265220 0.000004144 -0.000123424 18 8 -0.001185406 -0.000153636 0.000046344 19 8 -0.001185807 0.000153360 0.000046176 20 6 0.001129139 0.000018062 0.000315511 21 1 0.000090891 0.000000184 0.000022824 22 6 0.001129284 -0.000018058 0.000315556 23 1 0.000090918 -0.000000183 0.000022836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002447814 RMS 0.000724946 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004891632 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 7.11479 # 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 1.622594 1.427508 0.291718 2 6 0 1.622782 -1.427506 0.291404 3 1 0 1.622737 -2.515588 0.268157 4 1 0 1.622387 2.515595 0.268702 5 6 0 0.935901 -0.780046 1.469208 6 1 0 -0.091750 -1.159408 1.504063 7 1 0 1.411697 -1.152630 2.386853 8 6 0 0.935913 0.779696 1.469445 9 1 0 -0.091728 1.159055 1.504616 10 1 0 1.411893 1.152000 2.387110 11 6 0 -1.172666 0.664506 -1.229005 12 6 0 -2.546558 -0.000083 0.385331 13 6 0 -1.172661 -0.664287 -1.229163 14 1 0 -0.692479 1.389360 -1.863041 15 1 0 -2.499663 -0.000212 1.477419 16 1 0 -3.593582 -0.000046 0.035438 17 1 0 -0.692464 -1.388989 -1.863365 18 8 0 -1.874677 1.150158 -0.127848 19 8 0 -1.874671 -1.150201 -0.128118 20 6 0 2.224881 0.732443 -0.683872 21 1 0 2.715500 1.250704 -1.504171 22 6 0 2.224997 -0.732146 -0.684020 23 1 0 2.715729 -1.250164 -1.504406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.855014 0.000000 3 H 3.943167 1.088330 0.000000 4 H 1.088330 3.943166 5.031183 0.000000 5 C 2.594480 1.509381 2.219543 3.574035 0.000000 6 H 3.331800 2.117082 2.511205 4.239107 1.095992 7 H 3.330342 2.123916 2.528056 4.241088 1.098760 8 C 1.509382 2.594477 3.574034 2.219544 1.559742 9 H 2.117095 3.331926 4.239248 2.511150 2.194855 10 H 2.123904 3.330212 4.240945 2.528112 2.191327 11 C 3.272346 3.808239 4.490965 3.671780 3.716603 12 C 4.407790 4.407919 4.870782 4.870558 3.729699 13 C 3.808167 3.272480 3.671993 4.490829 3.426462 14 H 3.162911 4.235186 5.015062 3.342355 4.296723 15 H 4.520761 4.520880 4.978315 4.978110 3.522969 16 H 5.414063 5.414204 5.795869 5.795618 4.814594 17 H 4.235155 3.163048 3.342569 5.014980 3.758780 18 O 3.533251 4.364899 5.081970 3.775066 3.765053 19 O 4.364827 3.533422 3.775338 5.081825 3.253887 20 C 1.340761 2.445213 3.437825 2.109509 2.929990 21 H 2.109720 3.404546 4.303514 2.436785 4.016453 22 C 2.445212 1.340761 2.109508 3.437825 2.510071 23 H 3.404546 2.109720 2.436783 4.303516 3.497310 6 7 8 9 10 6 H 0.000000 7 H 1.743479 0.000000 8 C 2.194860 2.191322 0.000000 9 H 2.318463 2.895258 1.095991 0.000000 10 H 2.895397 2.304630 1.098761 1.743480 0.000000 11 C 3.459003 4.801598 3.426515 2.980887 4.471452 12 C 2.936269 4.582820 3.729740 2.936425 4.582985 13 C 2.980610 4.471348 3.716673 3.459269 4.801692 14 H 4.265499 5.380601 3.758831 3.428565 4.748527 15 H 2.672544 4.177784 3.522996 2.672600 4.177966 16 H 3.970366 5.648931 4.814633 3.970513 5.649102 17 H 3.428284 4.748443 4.296793 4.265760 5.380658 18 O 3.343061 4.735695 3.253921 2.417421 4.138425 19 O 2.417210 4.138273 3.765115 3.343258 4.735822 20 C 3.705797 3.693794 2.510069 3.215300 3.204358 21 H 4.768517 4.755626 3.497309 4.116033 4.105021 22 C 3.215210 3.204454 2.929986 3.705940 3.693642 23 H 4.115952 4.105107 4.016449 4.768686 4.755447 11 12 13 14 15 11 C 0.000000 12 C 2.221563 0.000000 13 C 1.328794 2.221564 0.000000 14 H 1.076101 3.228520 2.202236 0.000000 15 H 3.086666 1.093095 3.086667 4.044193 0.000000 16 H 2.810922 1.103940 2.810923 3.735113 1.809963 17 H 2.202238 3.228522 1.076102 2.778349 4.044194 18 O 1.393278 1.427526 2.235605 2.113222 2.071435 19 O 2.235605 1.427527 1.393280 3.294982 2.071435 20 C 3.441672 4.944332 3.713689 3.214493 5.246835 21 H 3.941722 5.729218 4.342881 3.429625 6.136171 22 C 3.713726 4.944408 3.441783 3.795068 5.246901 23 H 4.342974 5.729352 3.941902 4.325689 6.136284 16 17 18 19 20 16 H 0.000000 17 H 3.735117 0.000000 18 O 2.074672 3.294983 0.000000 19 O 2.074672 2.113223 2.300359 0.000000 20 C 5.908338 3.795073 4.158127 4.545276 0.000000 21 H 6.613568 4.325647 4.793130 5.359807 1.087287 22 C 5.908422 3.214635 4.545297 4.158254 1.464589 23 H 6.613722 3.429855 5.359877 4.793322 2.201122 21 22 23 21 H 0.000000 22 C 2.201122 0.000000 23 H 2.500868 1.087286 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781748 0.8362344 0.8033651 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 622.4589920682 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.20D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000081 0.000000 -0.000185 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.543436439 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-02 3.41D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.12D-05 1.47D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.43D-07 9.47D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.36D-10 2.07D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.39D-13 5.99D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.31D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 389 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 0.001616862 0.000023900 0.000598515 2 6 0.001616995 -0.000023865 0.000598607 3 1 0.000165529 0.000000576 0.000068163 4 1 0.000165507 -0.000000567 0.000068144 5 6 0.001366484 -0.000003583 0.000448157 6 1 0.000112630 0.000013197 0.000000903 7 1 0.000078774 -0.000005332 0.000049684 8 6 0.001367024 0.000003656 0.000448501 9 1 0.000112676 -0.000013116 0.000001029 10 1 0.000078933 0.000005286 0.000049706 11 6 -0.002157405 0.000027261 -0.000858862 12 6 -0.001559594 0.000000039 -0.000753772 13 6 -0.002157629 -0.000027261 -0.000859006 14 1 -0.000232445 -0.000003680 -0.000102651 15 1 -0.000241180 -0.000000001 -0.000087357 16 1 -0.000056319 0.000000033 -0.000176006 17 1 -0.000232493 0.000003695 -0.000102670 18 8 -0.001194586 -0.000132208 -0.000016942 19 8 -0.001195002 0.000131967 -0.000017175 20 6 0.001084888 0.000013863 0.000299426 21 1 0.000087615 0.000000092 0.000022028 22 6 0.001085081 -0.000013860 0.000299529 23 1 0.000087654 -0.000000090 0.000022049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157629 RMS 0.000655516 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004788487 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 7.37829 # 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 1.633935 1.427669 0.295827 2 6 0 1.634124 -1.427666 0.295514 3 1 0 1.636396 -2.515769 0.273646 4 1 0 1.636044 2.515776 0.274188 5 6 0 0.945612 -0.780048 1.472293 6 1 0 -0.082634 -1.158412 1.504242 7 1 0 1.418675 -1.153136 2.391130 8 6 0 0.945627 0.779699 1.472532 9 1 0 -0.082607 1.158067 1.504808 10 1 0 1.418885 1.152502 2.391387 11 6 0 -1.187643 0.664598 -1.234891 12 6 0 -2.557536 -0.000083 0.380094 13 6 0 -1.187640 -0.664379 -1.235049 14 1 0 -0.711023 1.389486 -1.871748 15 1 0 -2.519456 -0.000212 1.472250 16 1 0 -3.601458 -0.000043 0.020570 17 1 0 -0.711013 -1.389115 -1.872074 18 8 0 -1.881356 1.149564 -0.128039 19 8 0 -1.881352 -1.149609 -0.128310 20 6 0 2.232775 0.732539 -0.681734 21 1 0 2.723138 1.250715 -1.502233 22 6 0 2.232893 -0.732243 -0.681882 23 1 0 2.723372 -1.250174 -1.502465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.855335 0.000000 3 H 3.943501 1.088324 0.000000 4 H 1.088324 3.943500 5.031545 0.000000 5 C 2.594585 1.509393 2.219609 3.574158 0.000000 6 H 3.330870 2.116786 2.512340 4.238696 1.096116 7 H 3.331244 2.124474 2.527431 4.241415 1.098747 8 C 1.509393 2.594583 3.574157 2.219610 1.559747 9 H 2.116799 3.331002 4.238844 2.512281 2.194215 10 H 2.124461 3.331108 4.241267 2.527490 2.191682 11 C 3.299497 3.831720 4.512828 3.698295 3.737194 12 C 4.428771 4.428901 4.891736 4.891511 3.751438 13 C 3.831649 3.299634 3.698511 4.512690 3.448745 14 H 3.193536 4.258296 5.036279 3.373766 4.316703 15 H 4.546809 4.546928 5.003577 5.003371 3.551737 16 H 5.433550 5.433693 5.816188 5.815934 4.836502 17 H 4.258268 3.193680 3.373988 5.036198 3.781555 18 O 3.551658 4.379511 5.096136 3.794789 3.778387 19 O 4.379441 3.551833 3.795065 5.095991 3.269592 20 C 1.340686 2.445381 3.438012 2.109457 2.929939 21 H 2.109667 3.404640 4.303621 2.436765 4.016391 22 C 2.445380 1.340687 2.109456 3.438012 2.509949 23 H 3.404640 2.109667 2.436763 4.303622 3.497232 6 7 8 9 10 6 H 0.000000 7 H 1.743710 0.000000 8 C 2.194220 2.191677 0.000000 9 H 2.316479 2.895008 1.096115 0.000000 10 H 2.895153 2.305638 1.098749 1.743712 0.000000 11 C 3.470917 4.821314 3.448801 2.995090 4.492430 12 C 2.954755 4.602613 3.751484 2.954923 4.602790 13 C 2.994800 4.492319 3.737270 3.471200 4.821418 14 H 4.275976 5.401173 3.781606 3.442324 4.771477 15 H 2.698249 4.205050 3.551769 2.698315 4.205245 16 H 3.990642 5.670177 4.836546 3.990801 5.670359 17 H 3.442034 4.771390 4.316781 4.276256 5.401239 18 O 3.350597 4.747509 3.269627 2.429354 4.152000 19 O 2.429134 4.151839 3.778457 3.350810 4.747647 20 C 3.703419 3.696082 2.509948 3.212948 3.206690 21 H 4.766041 4.757982 3.497232 4.113767 4.107432 22 C 3.212853 3.206790 2.929935 3.703569 3.695924 23 H 4.113682 4.107521 4.016388 4.766218 4.757796 11 12 13 14 15 11 C 0.000000 12 C 2.219591 0.000000 13 C 1.328977 2.219593 0.000000 14 H 1.076204 3.226655 2.202478 0.000000 15 H 3.089386 1.092820 3.089388 4.047717 0.000000 16 H 2.800791 1.104097 2.800792 3.723744 1.810553 17 H 2.202479 3.226658 1.076205 2.778600 4.047718 18 O 1.393396 1.427273 2.235420 2.113708 2.071251 19 O 2.235420 1.427274 1.393397 3.294882 2.071251 20 C 3.465524 4.960978 3.735878 3.242478 5.268802 21 H 3.963485 5.743968 4.362701 3.456771 6.156067 22 C 3.735914 4.961055 3.465639 3.818921 5.268868 23 H 4.362796 5.744106 3.963670 4.347326 6.156182 16 17 18 19 20 16 H 0.000000 17 H 3.723747 0.000000 18 O 2.074230 3.294883 0.000000 19 O 2.074230 2.113710 2.299173 0.000000 20 C 5.921840 3.818928 4.172118 4.557939 0.000000 21 H 6.624488 4.347284 4.806247 5.371271 1.087281 22 C 5.921926 3.242626 4.557959 4.172248 1.464782 23 H 6.624646 3.457009 5.371342 4.806443 2.201236 21 22 23 21 H 0.000000 22 C 2.201236 0.000000 23 H 2.500890 1.087281 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764547 0.8286842 0.7968050 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 621.3505108275 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.21D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000116 0.000000 -0.000159 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.543848935 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-02 3.41D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.18D-05 1.48D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-07 9.41D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.35D-10 2.09D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.42D-13 6.15D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.37D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 389 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 0.001444463 0.000018714 0.000508053 2 6 0.001444659 -0.000018674 0.000508198 3 1 0.000144053 0.000000373 0.000056240 4 1 0.000144019 -0.000000368 0.000056213 5 6 0.001242740 -0.000003178 0.000386882 6 1 0.000102829 0.000010641 0.000003771 7 1 0.000075571 -0.000004344 0.000042054 8 6 0.001243347 0.000003261 0.000387247 9 1 0.000102887 -0.000010558 0.000003918 10 1 0.000075750 0.000004293 0.000042072 11 6 -0.001886941 0.000022117 -0.000709222 12 6 -0.001425260 0.000000039 -0.000647500 13 6 -0.001887162 -0.000022122 -0.000709386 14 1 -0.000200545 -0.000003111 -0.000083604 15 1 -0.000207309 -0.000000004 -0.000074647 16 1 -0.000058115 0.000000029 -0.000143367 17 1 -0.000200590 0.000003116 -0.000083629 18 8 -0.001200841 -0.000108551 -0.000074513 19 8 -0.001201294 0.000108311 -0.000074766 20 6 0.001038970 0.000010479 0.000281549 21 1 0.000084750 0.000000037 0.000021360 22 6 0.001039221 -0.000010466 0.000281688 23 1 0.000084799 -0.000000037 0.000021389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887162 RMS 0.000591790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.004432123 at pt 47 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 = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 7.64179 # 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 1.645259 1.427810 0.299708 2 6 0 1.645449 -1.427807 0.299396 3 1 0 1.649706 -2.515921 0.278702 4 1 0 1.649349 2.515928 0.279242 5 6 0 0.955418 -0.780053 1.475229 6 1 0 -0.073374 -1.157507 1.504585 7 1 0 1.426002 -1.153591 2.395142 8 6 0 0.955438 0.779705 1.475472 9 1 0 -0.073339 1.157169 1.505166 10 1 0 1.426231 1.152951 2.395400 11 6 0 -1.202222 0.664681 -1.240268 12 6 0 -2.568720 -0.000083 0.375140 13 6 0 -1.202222 -0.664463 -1.240428 14 1 0 -0.728774 1.389611 -1.879596 15 1 0 -2.538308 -0.000213 1.467298 16 1 0 -3.609858 -0.000040 0.007245 17 1 0 -0.728768 -1.389240 -1.879925 18 8 0 -1.888826 1.149032 -0.128600 19 8 0 -1.888825 -1.149078 -0.128873 20 6 0 2.241202 0.732626 -0.679491 21 1 0 2.731402 1.250722 -1.500129 22 6 0 2.241322 -0.732329 -0.679638 23 1 0 2.731641 -1.250181 -1.500359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.855617 0.000000 3 H 3.943789 1.088319 0.000000 4 H 1.088319 3.943789 5.031849 0.000000 5 C 2.594685 1.509407 2.219673 3.574272 0.000000 6 H 3.330058 2.116576 2.513380 4.238321 1.096242 7 H 3.332049 2.124971 2.526916 4.241732 1.098736 8 C 1.509408 2.594683 3.574271 2.219673 1.559758 9 H 2.116590 3.330197 4.238477 2.513318 2.193642 10 H 2.124958 3.331906 4.241576 2.526977 2.192004 11 C 3.325964 3.854648 4.533982 3.723907 3.757206 12 C 4.449965 4.450097 4.912622 4.912394 3.773340 13 C 3.854577 3.326106 3.724130 4.533843 3.470384 14 H 3.222865 4.280513 5.056540 3.403622 4.335758 15 H 4.572171 4.572291 5.028022 5.027814 3.579711 16 H 5.453489 5.453635 5.836639 5.836381 4.858513 17 H 4.280487 3.223017 3.403853 5.056459 3.803242 18 O 3.570843 4.394813 5.110673 3.814895 3.792540 19 O 4.394745 3.571022 3.815177 5.110529 3.286189 20 C 1.340619 2.445529 3.438176 2.109414 2.929890 21 H 2.109617 3.404718 4.303708 2.436750 4.016332 22 C 2.445528 1.340620 2.109413 3.438176 2.509836 23 H 3.404717 2.109616 2.436748 4.303709 3.497158 6 7 8 9 10 6 H 0.000000 7 H 1.743915 0.000000 8 C 2.193648 2.191999 0.000000 9 H 2.314676 2.894770 1.096241 0.000000 10 H 2.894923 2.306542 1.098738 1.743916 0.000000 11 C 3.482655 4.840443 3.470443 3.009042 4.512788 12 C 2.973555 4.622640 3.773393 2.973738 4.622831 13 C 3.008734 4.512669 3.757290 3.482959 4.840558 14 H 4.286028 5.420732 3.803293 3.455465 4.793292 15 H 2.723346 4.231658 3.579749 2.723424 4.231870 16 H 4.011044 5.691452 4.858562 4.011218 5.691649 17 H 3.455162 4.793200 4.335846 4.286331 5.420808 18 O 3.359059 4.760193 3.286227 2.442386 4.166556 19 O 2.442154 4.166384 3.792619 3.359293 4.760345 20 C 3.701358 3.698072 2.509835 3.210929 3.208708 21 H 4.763889 4.760035 3.497157 4.111827 4.109523 22 C 3.210829 3.208813 2.929887 3.701517 3.697906 23 H 4.111737 4.109617 4.016329 4.764077 4.759840 11 12 13 14 15 11 C 0.000000 12 C 2.217831 0.000000 13 C 1.329144 2.217832 0.000000 14 H 1.076298 3.224978 2.202705 0.000000 15 H 3.091622 1.092582 3.091624 4.050645 0.000000 16 H 2.791927 1.104226 2.791928 3.713751 1.811071 17 H 2.202706 3.224981 1.076298 2.778851 4.050646 18 O 1.393495 1.427051 2.235252 2.114140 2.071106 19 O 2.235251 1.427052 1.393496 3.294798 2.071106 20 C 3.489449 4.978399 3.758147 3.269960 5.290508 21 H 3.985520 5.759552 4.382781 3.483691 6.175784 22 C 3.758183 4.978479 3.489568 3.842396 5.290576 23 H 4.382878 5.759694 3.985712 4.368844 6.175902 16 17 18 19 20 16 H 0.000000 17 H 3.713754 0.000000 18 O 2.073830 3.294799 0.000000 19 O 2.073830 2.114142 2.298110 0.000000 20 C 5.936608 3.842405 4.187363 4.571773 0.000000 21 H 6.636879 4.368801 4.820575 5.383854 1.087275 22 C 5.936697 3.270116 4.571792 4.187498 1.464954 23 H 6.637043 3.483940 5.383926 4.820778 2.201335 21 22 23 21 H 0.000000 22 C 2.201335 0.000000 23 H 2.500903 1.087275 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7750037 0.8210863 0.7901228 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.2370620751 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.23D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000156 0.000000 -0.000127 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.544218405 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-02 3.41D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.25D-05 1.50D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.46D-07 9.33D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.34D-10 2.11D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.45D-13 6.31D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 389 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 0.001292349 0.000014768 0.000429477 2 6 0.001292615 -0.000014721 0.000429674 3 1 0.000125989 0.000000231 0.000046406 4 1 0.000125942 -0.000000222 0.000046371 5 6 0.001117932 -0.000002888 0.000324933 6 1 0.000093063 0.000008516 0.000004238 7 1 0.000070088 -0.000003463 0.000035154 8 6 0.001118620 0.000002975 0.000325337 9 1 0.000093130 -0.000008423 0.000004412 10 1 0.000070294 0.000003408 0.000035172 11 6 -0.001638970 0.000017116 -0.000576831 12 6 -0.001295776 0.000000027 -0.000542968 13 6 -0.001639202 -0.000017145 -0.000576996 14 1 -0.000170488 -0.000002492 -0.000066599 15 1 -0.000175406 -0.000000005 -0.000061197 16 1 -0.000061293 0.000000028 -0.000112936 17 1 -0.000170536 0.000002499 -0.000066623 18 8 -0.001198855 -0.000084470 -0.000122350 19 8 -0.001199329 0.000084247 -0.000122642 20 6 0.000992493 0.000007745 0.000263033 21 1 0.000082241 0.000000005 0.000020840 22 6 0.000992800 -0.000007731 0.000263219 23 1 0.000082302 -0.000000004 0.000020877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639202 RMS 0.000533839 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 = 0.000000046 at pt 67 Maximum DWI gradient std dev = 0.003837979 at pt 35 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 7.90527 # 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 1.656590 1.427934 0.303360 2 6 0 1.656784 -1.427931 0.303050 3 1 0 1.662750 -2.516049 0.283363 4 1 0 1.662387 2.516058 0.283899 5 6 0 0.965225 -0.780061 1.477944 6 1 0 -0.064068 -1.156691 1.504900 7 1 0 1.433478 -1.153997 2.398873 8 6 0 0.965252 0.779714 1.478191 9 1 0 -0.064023 1.156364 1.505502 10 1 0 1.433730 1.153349 2.399131 11 6 0 -1.216342 0.664754 -1.245106 12 6 0 -2.580085 -0.000082 0.370553 13 6 0 -1.216343 -0.664536 -1.245267 14 1 0 -0.745571 1.389729 -1.886497 15 1 0 -2.556049 -0.000214 1.462672 16 1 0 -3.618850 -0.000037 -0.004297 17 1 0 -0.745569 -1.389358 -1.886830 18 8 0 -1.897117 1.148579 -0.129535 19 8 0 -1.897120 -1.148626 -0.129810 20 6 0 2.250186 0.732702 -0.677149 21 1 0 2.740377 1.250726 -1.497830 22 6 0 2.250310 -0.732405 -0.677293 23 1 0 2.740623 -1.250185 -1.498055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.855865 0.000000 3 H 3.944039 1.088313 0.000000 4 H 1.088313 3.944039 5.032107 0.000000 5 C 2.594779 1.509425 2.219734 3.574378 0.000000 6 H 3.329362 2.116446 2.514340 4.237992 1.096367 7 H 3.332765 2.125413 2.526487 4.242030 1.098727 8 C 1.509425 2.594777 3.574377 2.219734 1.559775 9 H 2.116461 3.329511 4.238158 2.514274 2.193137 10 H 2.125399 3.332613 4.241864 2.526552 2.192295 11 C 3.351705 3.876979 4.554437 3.748634 3.776470 12 C 4.471371 4.471506 4.933491 4.933258 3.795247 13 C 3.876909 3.351853 3.748865 4.554296 3.491198 14 H 3.250740 4.301701 5.075767 3.431835 4.353651 15 H 4.596731 4.596853 5.051580 5.051369 3.606628 16 H 5.473940 5.474089 5.857334 5.857069 4.880494 17 H 4.301678 3.250901 3.432080 5.075685 3.823579 18 O 3.590859 4.410866 5.125684 3.835491 3.807445 19 O 4.410799 3.591045 3.835783 5.125539 3.303593 20 C 1.340560 2.445660 3.438321 2.109378 2.929847 21 H 2.109569 3.404783 4.303780 2.436736 4.016278 22 C 2.445659 1.340560 2.109377 3.438322 2.509733 23 H 3.404782 2.109569 2.436734 4.303781 3.497088 6 7 8 9 10 6 H 0.000000 7 H 1.744088 0.000000 8 C 2.193143 2.192289 0.000000 9 H 2.313055 2.894545 1.096366 0.000000 10 H 2.894708 2.307346 1.098729 1.744089 0.000000 11 C 3.493984 4.858805 3.491262 3.022476 4.532336 12 C 2.992461 4.642660 3.795308 2.992665 4.642870 13 C 3.022147 4.532205 3.776565 3.494316 4.858933 14 H 4.295378 5.439044 3.823632 3.467654 4.813713 15 H 2.747579 4.257231 3.606673 2.747671 4.257464 16 H 4.031377 5.712519 4.880551 4.031569 5.712735 17 H 3.467334 4.813615 4.353751 4.295709 5.439132 18 O 3.368340 4.773632 3.303635 2.456347 4.181951 19 O 2.456098 4.181764 3.807537 3.368600 4.773803 20 C 3.699583 3.699805 2.509732 3.209208 3.210458 21 H 4.762032 4.761824 3.497087 4.110178 4.111339 22 C 3.209101 3.210569 2.929844 3.699754 3.699629 23 H 4.110081 4.111438 4.016275 4.762233 4.761617 11 12 13 14 15 11 C 0.000000 12 C 2.216339 0.000000 13 C 1.329290 2.216340 0.000000 14 H 1.076381 3.223553 2.202909 0.000000 15 H 3.093390 1.092384 3.093392 4.052988 0.000000 16 H 2.784529 1.104331 2.784529 3.705383 1.811504 17 H 2.202910 3.223556 1.076382 2.779087 4.052989 18 O 1.393571 1.426869 2.235105 2.114505 2.071000 19 O 2.235104 1.426870 1.393572 3.294732 2.070999 20 C 3.513404 4.996616 3.780457 3.296781 5.311864 21 H 4.007849 5.776044 4.403141 3.510301 6.195284 22 C 3.780494 4.996698 3.513529 3.865350 5.311934 23 H 4.403243 5.776191 4.008051 4.390169 6.195407 16 17 18 19 20 16 H 0.000000 17 H 3.705386 0.000000 18 O 2.073492 3.294733 0.000000 19 O 2.073491 2.114507 2.297205 0.000000 20 C 5.952749 3.865361 4.203922 4.586842 0.000000 21 H 6.650926 4.390123 4.836219 5.397660 1.087268 22 C 5.952842 3.296946 4.586860 4.204063 1.465108 23 H 6.651096 3.510563 5.397735 4.836431 2.201421 21 22 23 21 H 0.000000 22 C 2.201421 0.000000 23 H 2.500911 1.087268 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7738390 0.8134594 0.7833317 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 619.1209962951 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.24D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000198 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.544549007 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-02 3.41D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.31D-05 1.51D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.47D-07 9.24D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.33D-10 2.13D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.47D-13 6.47D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.50D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 389 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 0.001157457 0.000011798 0.000361141 2 6 0.001157804 -0.000011746 0.000361396 3 1 0.000110711 0.000000156 0.000038267 4 1 0.000110650 -0.000000147 0.000038222 5 6 0.000995049 -0.000002746 0.000264097 6 1 0.000083497 0.000006801 0.000002936 7 1 0.000063087 -0.000002685 0.000028909 8 6 0.000995842 0.000002838 0.000264553 9 1 0.000083575 -0.000006697 0.000003143 10 1 0.000063328 0.000002621 0.000028928 11 6 -0.001416266 0.000012557 -0.000461360 12 6 -0.001174897 0.000000022 -0.000446671 13 6 -0.001416506 -0.000012596 -0.000461539 14 1 -0.000143205 -0.000001884 -0.000051831 15 1 -0.000147076 -0.000000007 -0.000048383 16 1 -0.000064426 0.000000026 -0.000086347 17 1 -0.000143253 0.000001887 -0.000051858 18 8 -0.001184223 -0.000062061 -0.000156991 19 8 -0.001184730 0.000061843 -0.000157312 20 6 0.000946519 0.000005649 0.000244782 21 1 0.000080046 -0.000000010 0.000020428 22 6 0.000946895 -0.000005630 0.000245014 23 1 0.000080120 0.000000010 0.000020473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416506 RMS 0.000481602 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 = 0.000000048 at pt 67 Maximum DWI gradient std dev = 0.003104611 at pt 35 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 8.16875 # 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 1.667935 1.428044 0.306773 2 6 0 1.668132 -1.428040 0.306466 3 1 0 1.675583 -2.516160 0.287650 4 1 0 1.675212 2.516168 0.288179 5 6 0 0.974929 -0.780071 1.480362 6 1 0 -0.054823 -1.155963 1.505004 7 1 0 1.440900 -1.154356 2.402296 8 6 0 0.974965 0.779725 1.480614 9 1 0 -0.054765 1.155649 1.505634 10 1 0 1.441183 1.153698 2.402553 11 6 0 -1.229955 0.664815 -1.249378 12 6 0 -2.591616 -0.000082 0.366374 13 6 0 -1.229959 -0.664597 -1.249541 14 1 0 -0.761307 1.389833 -1.892400 15 1 0 -2.572657 -0.000215 1.458435 16 1 0 -3.628456 -0.000034 -0.014008 17 1 0 -0.761311 -1.389462 -1.892736 18 8 0 -1.906206 1.148213 -0.130809 19 8 0 -1.906212 -1.148262 -0.131087 20 6 0 2.259749 0.732771 -0.674710 21 1 0 2.750142 1.250728 -1.495302 22 6 0 2.259876 -0.732474 -0.674852 23 1 0 2.750399 -1.250187 -1.495521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856084 0.000000 3 H 3.944258 1.088308 0.000000 4 H 1.088307 3.944257 5.032328 0.000000 5 C 2.594868 1.509445 2.219793 3.574478 0.000000 6 H 3.328775 2.116387 2.515232 4.237716 1.096491 7 H 3.333400 2.125804 2.526126 4.242304 1.098718 8 C 1.509446 2.594866 3.574477 2.219793 1.559796 9 H 2.116403 3.328938 4.237896 2.515160 2.192697 10 H 2.125789 3.333236 4.242124 2.526197 2.192555 11 C 3.376668 3.898667 4.574189 3.772477 3.794823 12 C 4.492980 4.493118 4.954375 4.954135 3.817014 13 C 3.898595 3.376823 3.772720 4.574043 3.511016 14 H 3.277047 4.321759 5.093901 3.458349 4.370185 15 H 4.620483 4.620607 5.074274 5.074058 3.632357 16 H 5.494913 5.495067 5.878326 5.878051 4.902321 17 H 4.321738 3.277221 3.458610 5.093818 3.842353 18 O 3.611684 4.427661 5.141201 3.856605 3.822968 19 O 4.427595 3.611879 3.856908 5.141054 3.321642 20 C 1.340507 2.445776 3.438449 2.109348 2.929810 21 H 2.109523 3.404837 4.303840 2.436723 4.016230 22 C 2.445776 1.340507 2.109347 3.438450 2.509642 23 H 3.404837 2.109524 2.436722 4.303841 3.497024 6 7 8 9 10 6 H 0.000000 7 H 1.744226 0.000000 8 C 2.192703 2.192548 0.000000 9 H 2.311612 2.894329 1.096489 0.000000 10 H 2.894507 2.308055 1.098721 1.744228 0.000000 11 C 3.504681 4.876225 3.511087 3.035140 4.550888 12 C 3.011288 4.662458 3.817084 3.011518 4.662693 13 C 3.034782 4.550744 3.794931 3.505048 4.876371 14 H 4.303783 5.455917 3.842407 3.478602 4.832530 15 H 2.770814 4.281537 3.632412 2.770925 4.281797 16 H 4.051471 5.733181 4.902388 4.051689 5.733421 17 H 3.478259 4.832423 4.370300 4.304151 5.456020 18 O 3.378273 4.787647 3.321688 2.470998 4.197972 19 O 2.470727 4.197765 3.823075 3.378567 4.787840 20 C 3.698069 3.701315 2.509641 3.207756 3.211975 21 H 4.760445 4.763384 3.497024 4.108791 4.112915 22 C 3.207639 3.212094 2.929808 3.698255 3.701125 23 H 4.108686 4.113022 4.016228 4.760664 4.763160 11 12 13 14 15 11 C 0.000000 12 C 2.215144 0.000000 13 C 1.329412 2.215146 0.000000 14 H 1.076457 3.222414 2.203086 0.000000 15 H 3.094731 1.092225 3.094733 4.054789 0.000000 16 H 2.778664 1.104413 2.778665 3.698734 1.811850 17 H 2.203087 3.222417 1.076457 2.779295 4.054790 18 O 1.393623 1.426731 2.234983 2.114798 2.070928 19 O 2.234983 1.426732 1.393624 3.294686 2.070927 20 C 3.537356 5.015642 3.802778 3.322841 5.332890 21 H 4.030502 5.793509 4.423808 3.536568 6.214629 22 C 3.802817 5.015728 3.537488 3.887693 5.332963 23 H 4.423916 5.793664 4.030716 4.411270 6.214757 16 17 18 19 20 16 H 0.000000 17 H 3.698737 0.000000 18 O 2.073225 3.294687 0.000000 19 O 2.073225 2.114801 2.296475 0.000000 20 C 5.970301 3.887706 4.221800 4.603155 0.000000 21 H 6.666721 4.411221 4.853239 5.412751 1.087261 22 C 5.970397 3.323018 4.603173 4.221949 1.465244 23 H 6.666900 3.536847 5.412830 4.853462 2.201497 21 22 23 21 H 0.000000 22 C 2.201497 0.000000 23 H 2.500916 1.087261 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7729840 0.8058311 0.7764540 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.0063417772 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.25D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000239 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.544844955 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-02 3.41D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.36D-05 1.53D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.48D-07 9.13D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.32D-10 2.14D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.50D-13 6.62D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.56D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 389 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 0.001037332 0.000009532 0.000301492 2 6 0.001037777 -0.000009474 0.000301816 3 1 0.000097656 0.000000102 0.000031485 4 1 0.000097577 -0.000000092 0.000031430 5 6 0.000876854 -0.000002693 0.000205960 6 1 0.000074277 0.000005455 0.000000433 7 1 0.000055284 -0.000002013 0.000023281 8 6 0.000877785 0.000002789 0.000206491 9 1 0.000074367 -0.000005334 0.000000681 10 1 0.000055571 0.000001939 0.000023303 11 6 -0.001220370 0.000008679 -0.000362041 12 6 -0.001065494 0.000000018 -0.000363423 13 6 -0.001220627 -0.000008730 -0.000362235 14 1 -0.000119310 -0.000001341 -0.000039298 15 1 -0.000123394 -0.000000009 -0.000037371 16 1 -0.000066302 0.000000025 -0.000064668 17 1 -0.000119360 0.000001341 -0.000039328 18 8 -0.001154668 -0.000042982 -0.000176536 19 8 -0.001155214 0.000042767 -0.000176894 20 6 0.000901814 0.000004022 0.000227382 21 1 0.000078042 -0.000000032 0.000020157 22 6 0.000902273 -0.000004001 0.000227669 23 1 0.000078131 0.000000033 0.000020214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220627 RMS 0.000434770 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 = 0.000000048 at pt 67 Maximum DWI gradient std dev = 0.002384674 at pt 35 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 = 0.26347 NET REACTION COORDINATE UP TO THIS POINT = 8.43222 # 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 1.679282 1.428142 0.309932 2 6 0 1.679486 -1.428137 0.309629 3 1 0 1.688231 -2.516254 0.291570 4 1 0 1.687848 2.516264 0.292091 5 6 0 0.984425 -0.780083 1.482409 6 1 0 -0.045747 -1.155317 1.504726 7 1 0 1.448078 -1.154672 2.405381 8 6 0 0.984473 0.779738 1.482669 9 1 0 -0.045672 1.155019 1.505393 10 1 0 1.448403 1.154001 2.405636 11 6 0 -1.243037 0.664865 -1.253065 12 6 0 -2.603315 -0.000082 0.362594 13 6 0 -1.243044 -0.664647 -1.253231 14 1 0 -0.775945 1.389921 -1.897287 15 1 0 -2.588269 -0.000217 1.454593 16 1 0 -3.638654 -0.000031 -0.022038 17 1 0 -0.775956 -1.389551 -1.897628 18 8 0 -1.916020 1.147935 -0.132352 19 8 0 -1.916032 -1.147986 -0.132633 20 6 0 2.269904 0.732832 -0.672179 21 1 0 2.760768 1.250730 -1.492517 22 6 0 2.270037 -0.732534 -0.672317 23 1 0 2.761039 -1.250189 -1.492727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856279 0.000000 3 H 3.944449 1.088302 0.000000 4 H 1.088302 3.944449 5.032519 0.000000 5 C 2.594954 1.509469 2.219850 3.574572 0.000000 6 H 3.328290 2.116392 2.516064 4.237492 1.096610 7 H 3.333960 2.126148 2.525822 4.242553 1.098712 8 C 1.509469 2.594952 3.574571 2.219850 1.559821 9 H 2.116409 3.328470 4.237692 2.515985 2.192315 10 H 2.126132 3.333779 4.242354 2.525900 2.192784 11 C 3.400809 3.919670 4.593229 3.795428 3.812123 12 C 4.514779 4.514923 4.975293 4.975042 3.838524 13 C 3.919596 3.400975 3.795687 4.593076 3.529684 14 H 3.301729 4.340630 5.110917 3.483145 4.385221 15 H 4.643538 4.643665 5.096226 5.096004 3.656926 16 H 5.516368 5.516529 5.899613 5.899325 4.923890 17 H 4.340611 3.301919 3.483428 5.110830 3.859410 18 O 3.633226 4.445127 5.157191 3.878188 3.838917 19 O 4.445062 3.633432 3.878507 5.157040 3.340114 20 C 1.340460 2.445880 3.438563 2.109322 2.929781 21 H 2.109481 3.404884 4.303891 2.436711 4.016191 22 C 2.445880 1.340460 2.109321 3.438563 2.509563 23 H 3.404884 2.109481 2.436710 4.303892 3.496969 6 7 8 9 10 6 H 0.000000 7 H 1.744331 0.000000 8 C 2.192323 2.192777 0.000000 9 H 2.310336 2.894121 1.096608 0.000000 10 H 2.894317 2.308673 1.098714 1.744333 0.000000 11 C 3.514538 4.892549 3.529764 3.046806 4.568282 12 C 3.029882 4.681863 3.838608 3.030147 4.682131 13 C 3.046408 4.568118 3.812247 3.514953 4.892717 14 H 4.311046 5.471214 3.859468 3.488081 4.849591 15 H 2.793061 4.304516 3.656994 2.793197 4.304813 16 H 4.071200 5.753294 4.923970 4.071450 5.753567 17 H 3.487705 4.849472 4.385354 4.311462 5.471335 18 O 3.388645 4.802004 3.340168 2.486053 4.214352 19 O 2.485752 4.214118 3.839042 3.388983 4.802226 20 C 3.696790 3.702626 2.509562 3.206548 3.213284 21 H 4.759103 4.764738 3.496969 4.107643 4.114275 22 C 3.206418 3.213416 2.929779 3.696997 3.702418 23 H 4.107526 4.114394 4.016189 4.759346 4.764492 11 12 13 14 15 11 C 0.000000 12 C 2.214241 0.000000 13 C 1.329512 2.214243 0.000000 14 H 1.076524 3.221561 2.203234 0.000000 15 H 3.095706 1.092103 3.095708 4.056119 0.000000 16 H 2.774255 1.104476 2.774256 3.693728 1.812111 17 H 2.203236 3.221563 1.076524 2.779472 4.056121 18 O 1.393651 1.426635 2.234887 2.115024 2.070885 19 O 2.234886 1.426636 1.393653 3.294658 2.070885 20 C 3.561292 5.035492 3.825098 3.348111 5.353724 21 H 4.053521 5.812001 4.444822 3.562521 6.233982 22 C 3.825139 5.035583 3.561434 3.909396 5.353800 23 H 4.444940 5.812166 4.053751 4.432167 6.234117 16 17 18 19 20 16 H 0.000000 17 H 3.693730 0.000000 18 O 2.073032 3.294659 0.000000 19 O 2.073031 2.115026 2.295921 0.000000 20 C 5.989225 3.909410 4.240953 4.620675 0.000000 21 H 6.684259 4.432112 4.871650 5.429142 1.087254 22 C 5.989328 3.348303 4.620693 4.241112 1.465366 23 H 6.684451 3.562821 5.429226 4.871888 2.201564 21 22 23 21 H 0.000000 22 C 2.201564 0.000000 23 H 2.500919 1.087254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7724672 0.7982337 0.7695178 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.8982831574 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.27D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000275 0.000000 -0.000031 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.545110278 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-02 3.42D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.40D-05 1.54D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.49D-07 9.00D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.32D-10 2.16D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.53D-13 6.78D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.62D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 389 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 0.000929979 0.000007752 0.000249401 2 6 0.000930545 -0.000007686 0.000249804 3 1 0.000086379 0.000000067 0.000025769 4 1 0.000086280 -0.000000041 0.000025701 5 6 0.000765536 -0.000002697 0.000151657 6 1 0.000065570 0.000004432 -0.000002804 7 1 0.000047226 -0.000001439 0.000018199 8 6 0.000766638 0.000002778 0.000152295 9 1 0.000065665 -0.000004284 -0.000002506 10 1 0.000047574 0.000001355 0.000018230 11 6 -0.001050945 0.000005581 -0.000277470 12 6 -0.000968873 -0.000000008 -0.000295591 13 6 -0.001051243 -0.000005679 -0.000277649 14 1 -0.000098989 -0.000000882 -0.000028859 15 1 -0.000104713 -0.000000008 -0.000028809 16 1 -0.000066287 0.000000030 -0.000048199 17 1 -0.000099051 0.000000900 -0.000028881 18 8 -0.001110551 -0.000028177 -0.000181273 19 8 -0.001111126 0.000027993 -0.000181714 20 6 0.000858727 0.000002840 0.000211147 21 1 0.000076136 -0.000000060 0.000019980 22 6 0.000859277 -0.000002831 0.000211520 23 1 0.000076244 0.000000064 0.000020051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111126 RMS 0.000392835 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 = 0.000000046 at pt 33 Maximum DWI gradient std dev = 0.001888043 at pt 35 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 8.69570 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690612 1.428229 0.312819 2 6 0 1.690824 -1.428223 0.312522 3 1 0 1.700702 -2.516337 0.295123 4 1 0 1.700301 2.516347 0.295632 5 6 0 0.993615 -0.780096 1.484019 6 1 0 -0.036940 -1.154742 1.503911 7 1 0 1.454839 -1.154948 2.408093 8 6 0 0.993679 0.779753 1.484288 9 1 0 -0.036842 1.154466 1.504628 10 1 0 1.455220 1.154260 2.408347 11 6 0 -1.255586 0.664904 -1.256156 12 6 0 -2.615199 -0.000082 0.359164 13 6 0 -1.255597 -0.664687 -1.256325 14 1 0 -0.789501 1.389993 -1.901171 15 1 0 -2.603152 -0.000219 1.451109 16 1 0 -3.649381 -0.000027 -0.028701 17 1 0 -0.789519 -1.389623 -1.901518 18 8 0 -1.926456 1.147734 -0.134064 19 8 0 -1.926474 -1.147787 -0.134349 20 6 0 2.280661 0.732886 -0.669558 21 1 0 2.772311 1.250731 -1.489450 22 6 0 2.280803 -0.732588 -0.669691 23 1 0 2.772600 -1.250190 -1.489648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856452 0.000000 3 H 3.944618 1.088297 0.000000 4 H 1.088297 3.944618 5.032684 0.000000 5 C 2.595036 1.509495 2.219905 3.574662 0.000000 6 H 3.327894 2.116453 2.516845 4.237316 1.096723 7 H 3.334451 2.126449 2.525564 4.242776 1.098706 8 C 1.509496 2.595035 3.574661 2.219905 1.559848 9 H 2.116472 3.328097 4.237541 2.516756 2.191984 10 H 2.126431 3.334248 4.242553 2.525651 2.192987 11 C 3.424096 3.939958 4.611550 3.817481 3.828249 12 C 4.536764 4.536915 4.996262 4.995998 3.859697 13 C 3.939881 3.424276 3.817761 4.611386 3.547078 14 H 3.324782 4.358302 5.126814 3.506242 4.398670 15 H 4.666110 4.666242 5.117647 5.117416 3.680493 16 H 5.538238 5.538409 5.921154 5.920847 4.945124 17 H 4.358283 3.324992 3.506554 5.126722 3.874656 18 O 3.655348 4.463151 5.173576 3.900142 3.855067 19 O 4.463085 3.655569 3.900485 5.173419 3.358755 20 C 1.340419 2.445973 3.438664 2.109299 2.929760 21 H 2.109443 3.404925 4.303934 2.436700 4.016159 22 C 2.445972 1.340420 2.109299 3.438664 2.509497 23 H 3.404925 2.109443 2.436698 4.303935 3.496923 6 7 8 9 10 6 H 0.000000 7 H 1.744406 0.000000 8 C 2.191993 2.192978 0.000000 9 H 2.309208 2.893917 1.096721 0.000000 10 H 2.894138 2.309207 1.098709 1.744408 0.000000 11 C 3.523376 4.907646 3.547170 3.057276 4.584378 12 C 3.048131 4.700748 3.859798 3.048440 4.701060 13 C 3.056825 4.584188 3.828395 3.523853 4.907842 14 H 4.317014 5.484847 3.874720 3.495917 4.864801 15 H 2.814455 4.326259 3.680577 2.814624 4.326605 16 H 4.090476 5.772770 4.945220 4.090769 5.773087 17 H 3.495496 4.864665 4.398826 4.317492 5.484991 18 O 3.399210 4.816437 3.358818 2.501199 4.230795 19 O 2.500857 4.230525 3.855216 3.399606 4.816698 20 C 3.695725 3.703759 2.509496 3.205563 3.214406 21 H 4.757983 4.765906 3.496923 4.106715 4.115441 22 C 3.205416 3.214554 2.929759 3.695959 3.703525 23 H 4.106583 4.115574 4.016157 4.758258 4.765630 11 12 13 14 15 11 C 0.000000 12 C 2.213597 0.000000 13 C 1.329591 2.213599 0.000000 14 H 1.076585 3.220962 2.203357 0.000000 15 H 3.096386 1.092011 3.096388 4.057068 0.000000 16 H 2.771107 1.104524 2.771107 3.690151 1.812300 17 H 2.203359 3.220965 1.076585 2.779615 4.057070 18 O 1.393658 1.426577 2.234814 2.115190 2.070866 19 O 2.234813 1.426578 1.393660 3.294646 2.070865 20 C 3.585215 5.056180 3.847419 3.372618 5.374598 21 H 4.076957 5.831566 4.466231 3.588232 6.253588 22 C 3.847463 5.056277 3.585370 3.930478 5.374679 23 H 4.466362 5.831745 4.077208 4.452918 6.253734 16 17 18 19 20 16 H 0.000000 17 H 3.690153 0.000000 18 O 2.072903 3.294647 0.000000 19 O 2.072902 2.115192 2.295521 0.000000 20 C 6.009431 3.930493 4.261302 4.639328 0.000000 21 H 6.703455 4.452854 4.891431 5.446813 1.087247 22 C 6.009542 3.372829 4.639347 4.261474 1.465474 23 H 6.703664 3.588561 5.446905 4.891688 2.201623 21 22 23 21 H 0.000000 22 C 2.201623 0.000000 23 H 2.500922 1.087247 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7723212 0.7906998 0.7625529 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.8024614691 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.28D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000303 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.545348629 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-02 3.42D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.45D-05 1.55D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.50D-07 8.87D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.33D-10 2.18D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.55D-13 6.93D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.68D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 388 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 0.000834006 0.000006271 0.000203864 2 6 0.000834715 -0.000006202 0.000204375 3 1 0.000076566 0.000000046 0.000020934 4 1 0.000076442 -0.000000023 0.000020849 5 6 0.000662561 -0.000002743 0.000101881 6 1 0.000057417 0.000003656 -0.000006380 7 1 0.000039279 -0.000000956 0.000013620 8 6 0.000663881 0.000002827 0.000102638 9 1 0.000057524 -0.000003481 -0.000006021 10 1 0.000039701 0.000000856 0.000013663 11 6 -0.000905840 0.000003392 -0.000205865 12 6 -0.000884928 0.000000002 -0.000243024 13 6 -0.000906164 -0.000003487 -0.000206082 14 1 -0.000082099 -0.000000576 -0.000020207 15 1 -0.000090679 -0.000000011 -0.000022538 16 1 -0.000064507 0.000000030 -0.000036589 17 1 -0.000082162 0.000000586 -0.000020238 18 8 -0.001054322 -0.000017444 -0.000173562 19 8 -0.001054969 0.000017240 -0.000174049 20 6 0.000817177 0.000002083 0.000196178 21 1 0.000074204 -0.000000125 0.000019917 22 6 0.000817861 -0.000002069 0.000196629 23 1 0.000074336 0.000000130 0.000020007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054969 RMS 0.000355243 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.001562588 at pt 71 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 8.95918 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.701905 1.428306 0.315416 2 6 0 1.702129 -1.428300 0.315127 3 1 0 1.712995 -2.516408 0.298304 4 1 0 1.712570 2.516420 0.298797 5 6 0 1.002413 -0.780109 1.485131 6 1 0 -0.028494 -1.154227 1.502420 7 1 0 1.461033 -1.155189 2.410402 8 6 0 1.002497 0.779768 1.485412 9 1 0 -0.028365 1.153979 1.503203 10 1 0 1.461488 1.154478 2.410653 11 6 0 -1.267611 0.664935 -1.258641 12 6 0 -2.627295 -0.000082 0.356009 13 6 0 -1.267627 -0.664719 -1.258813 14 1 0 -0.802023 1.390049 -1.904078 15 1 0 -2.617641 -0.000221 1.447909 16 1 0 -3.660559 -0.000022 -0.034396 17 1 0 -0.802051 -1.389680 -1.904432 18 8 0 -1.937396 1.147596 -0.135839 19 8 0 -1.937421 -1.147651 -0.136130 20 6 0 2.292024 0.732935 -0.666850 21 1 0 2.784812 1.250732 -1.486079 22 6 0 2.292177 -0.732637 -0.666976 23 1 0 2.785126 -1.250191 -1.486261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856606 0.000000 3 H 3.944767 1.088293 0.000000 4 H 1.088293 3.944767 5.032829 0.000000 5 C 2.595115 1.509524 2.219960 3.574747 0.000000 6 H 3.327572 2.116562 2.517581 4.237176 1.096828 7 H 3.334882 2.126710 2.525344 4.242978 1.098701 8 C 1.509524 2.595113 3.574746 2.219959 1.559877 9 H 2.116584 3.327806 4.237436 2.517478 2.191695 10 H 2.126688 3.334648 4.242721 2.525444 2.193164 11 C 3.446508 3.959511 4.629150 3.838631 3.843103 12 C 4.558937 4.559099 5.017304 5.017019 3.880481 13 C 3.959428 3.446707 3.838941 4.628971 3.563092 14 H 3.346233 4.374784 5.141616 3.527683 4.410478 15 H 4.688466 4.688605 5.138794 5.138548 3.703296 16 H 5.560441 5.560626 5.942892 5.942559 4.965964 17 H 4.374766 3.346469 3.528034 5.141513 3.888034 18 O 3.677899 4.481601 5.190256 3.922352 3.871184 19 O 4.481534 3.678141 3.922725 5.190088 3.377307 20 C 1.340384 2.446056 3.438754 2.109280 2.929748 21 H 2.109409 3.404961 4.303971 2.436688 4.016136 22 C 2.446056 1.340385 2.109279 3.438754 2.509444 23 H 3.404961 2.109409 2.436687 4.303971 3.496886 6 7 8 9 10 6 H 0.000000 7 H 1.744455 0.000000 8 C 2.191705 2.193153 0.000000 9 H 2.308206 2.893713 1.096826 0.000000 10 H 2.893968 2.309667 1.098705 1.744457 0.000000 11 C 3.531036 4.921405 3.563201 3.066378 4.599060 12 C 3.065954 4.719028 3.880606 3.066324 4.719398 13 C 3.065856 4.598835 3.843277 3.531595 4.921639 14 H 4.321564 5.496763 3.888107 3.501977 4.878103 15 H 2.835204 4.346944 3.703402 2.835416 4.347356 16 H 4.109244 5.791559 4.966083 4.109593 5.791934 17 H 3.501495 4.877944 4.410663 4.322126 5.496937 18 O 3.409720 4.830682 3.377384 2.516128 4.247009 19 O 2.515729 4.246690 3.871364 3.410192 4.830993 20 C 3.694850 3.704732 2.509443 3.204781 3.215357 21 H 4.757063 4.766908 3.496886 4.105988 4.116427 22 C 3.204611 3.215526 2.929747 3.695120 3.704463 23 H 4.105835 4.116580 4.016135 4.757380 4.766591 11 12 13 14 15 11 C 0.000000 12 C 2.213161 0.000000 13 C 1.329654 2.213163 0.000000 14 H 1.076639 3.220571 2.203458 0.000000 15 H 3.096842 1.091943 3.096844 4.057726 0.000000 16 H 2.768961 1.104559 2.768961 3.687714 1.812431 17 H 2.203460 3.220574 1.076640 2.779730 4.057728 18 O 1.393649 1.426548 2.234759 2.115307 2.070864 19 O 2.234758 1.426549 1.393652 3.294646 2.070863 20 C 3.609133 5.077721 3.869751 3.396419 5.395789 21 H 4.100855 5.852241 4.488080 3.613795 6.273728 22 C 3.869801 5.077828 3.609306 3.950986 5.395877 23 H 4.488228 5.852438 4.101136 4.473598 6.273888 16 17 18 19 20 16 H 0.000000 17 H 3.687716 0.000000 18 O 2.072826 3.294647 0.000000 19 O 2.072825 2.115310 2.295247 0.000000 20 C 6.030793 3.951001 4.282746 4.659021 0.000000 21 H 6.724178 4.473520 4.912538 5.465720 1.087240 22 C 6.030916 3.396654 4.659042 4.282936 1.465571 23 H 6.724410 3.614162 5.465825 4.912822 2.201675 21 22 23 21 H 0.000000 22 C 2.201675 0.000000 23 H 2.500924 1.087239 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7725801 0.7832597 0.7555876 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 614.7243819718 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.29D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000323 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.545563225 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-02 3.42D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.48D-05 1.55D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D-07 8.73D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.34D-10 2.20D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.58D-13 7.07D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.73D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 388 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 0.000748243 0.000005050 0.000164284 2 6 0.000749131 -0.000004978 0.000164934 3 1 0.000067986 0.000000036 0.000016828 4 1 0.000067830 -0.000000015 0.000016720 5 6 0.000568533 -0.000002827 0.000057056 6 1 0.000049975 0.000003087 -0.000010020 7 1 0.000031667 -0.000000538 0.000009450 8 6 0.000570128 0.000002910 0.000057966 9 1 0.000050094 -0.000002877 -0.000009584 10 1 0.000032185 0.000000418 0.000009513 11 6 -0.000781899 0.000001866 -0.000145302 12 6 -0.000812141 0.000000010 -0.000203788 13 6 -0.000782259 -0.000001958 -0.000145567 14 1 -0.000068152 -0.000000362 -0.000013091 15 1 -0.000080510 -0.000000014 -0.000018280 16 1 -0.000061351 0.000000031 -0.000028971 17 1 -0.000068217 0.000000361 -0.000013132 18 8 -0.000989921 -0.000010422 -0.000156794 19 8 -0.000990667 0.000010197 -0.000157339 20 6 0.000777000 0.000001702 0.000182291 21 1 0.000072167 -0.000000220 0.000019934 22 6 0.000777852 -0.000001684 0.000182842 23 1 0.000072327 0.000000227 0.000020049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990667 RMS 0.000321518 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.001537054 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 9.22266 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.713139 1.428376 0.317709 2 6 0 1.713379 -1.428367 0.317431 3 1 0 1.725109 -2.516471 0.301111 4 1 0 1.724650 2.516485 0.301581 5 6 0 1.010743 -0.780122 1.485692 6 1 0 -0.020486 -1.153760 1.500130 7 1 0 1.466526 -1.155401 2.412280 8 6 0 1.010855 0.779784 1.485990 9 1 0 -0.020317 1.153550 1.501004 10 1 0 1.467082 1.154658 2.412528 11 6 0 -1.279120 0.664959 -1.260511 12 6 0 -2.639631 -0.000082 0.353049 13 6 0 -1.279142 -0.664745 -1.260688 14 1 0 -0.813565 1.390093 -1.906033 15 1 0 -2.632071 -0.000224 1.444915 16 1 0 -3.672100 -0.000016 -0.039526 17 1 0 -0.813606 -1.389726 -1.906396 18 8 0 -1.948725 1.147504 -0.137576 19 8 0 -1.948759 -1.147562 -0.137874 20 6 0 2.303988 0.732979 -0.664060 21 1 0 2.798295 1.250734 -1.482391 22 6 0 2.304156 -0.732680 -0.664176 23 1 0 2.798644 -1.250193 -1.482551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856743 0.000000 3 H 3.944900 1.088289 0.000000 4 H 1.088289 3.944900 5.032956 0.000000 5 C 2.595189 1.509554 2.220013 3.574829 0.000000 6 H 3.327311 2.116712 2.518279 4.237065 1.096926 7 H 3.335258 2.126932 2.525156 4.243162 1.098698 8 C 1.509554 2.595188 3.574828 2.220013 1.559906 9 H 2.116739 3.327587 4.237370 2.518157 2.191439 10 H 2.126906 3.334983 4.242859 2.525274 2.193318 11 C 3.468025 3.978312 4.646025 3.858875 3.856600 12 C 4.581304 4.581480 5.038439 5.038125 3.900843 13 C 3.978220 3.468250 3.859226 4.645824 3.577637 14 H 3.366114 4.390098 5.155346 3.547514 4.420603 15 H 4.710875 4.711024 5.159923 5.159657 3.725587 16 H 5.582895 5.583098 5.964767 5.964398 4.986369 17 H 4.390077 3.366385 3.547917 5.155229 3.899503 18 O 3.700732 4.500349 5.207131 3.944699 3.887054 19 O 4.500279 3.701001 3.945114 5.206947 3.395531 20 C 1.340355 2.446132 3.438834 2.109263 2.929743 21 H 2.109379 3.404994 4.304003 2.436677 4.016122 22 C 2.446132 1.340355 2.109262 3.438835 2.509403 23 H 3.404994 2.109380 2.436676 4.304004 3.496859 6 7 8 9 10 6 H 0.000000 7 H 1.744484 0.000000 8 C 2.191451 2.193306 0.000000 9 H 2.307310 2.893506 1.096923 0.000000 10 H 2.893807 2.310059 1.098702 1.744486 0.000000 11 C 3.537377 4.933728 3.577769 3.073967 4.612227 12 C 3.083292 4.736636 3.900999 3.083744 4.737084 13 C 3.073347 4.611955 3.856810 3.538047 4.934013 14 H 4.324593 5.506921 3.899590 3.506151 4.889452 15 H 2.855534 4.366775 3.725723 2.855802 4.367274 16 H 4.127463 5.809625 4.986517 4.127889 5.810080 17 H 3.505587 4.889261 4.420827 4.325267 5.507134 18 O 3.419942 4.844489 3.395629 2.530561 4.262724 19 O 2.530086 4.262337 3.887276 3.420516 4.844867 20 C 3.694142 3.705562 2.509402 3.204181 3.216150 21 H 4.756317 4.767763 3.496859 4.105443 4.117251 22 C 3.203980 3.216349 2.929742 3.694461 3.705246 23 H 4.105262 4.117431 4.016121 4.756692 4.767389 11 12 13 14 15 11 C 0.000000 12 C 2.212882 0.000000 13 C 1.329705 2.212884 0.000000 14 H 1.076689 3.220334 2.203541 0.000000 15 H 3.097139 1.091892 3.097142 4.058176 0.000000 16 H 2.767553 1.104585 2.767553 3.686119 1.812519 17 H 2.203543 3.220337 1.076689 2.779819 4.058179 18 O 1.393629 1.426541 2.234719 2.115390 2.070874 19 O 2.234718 1.426542 1.393632 3.294654 2.070874 20 C 3.633049 5.100124 3.892097 3.419566 5.417568 21 H 4.125248 5.874046 4.510399 3.639289 6.294672 22 C 3.892156 5.100243 3.633245 3.970965 5.417665 23 H 4.510573 5.874270 4.125568 4.494275 6.294851 16 17 18 19 20 16 H 0.000000 17 H 3.686121 0.000000 18 O 2.072786 3.294655 0.000000 19 O 2.072785 2.115393 2.295066 0.000000 20 C 6.053178 3.970978 4.305181 4.679655 0.000000 21 H 6.746276 4.494177 4.934914 5.485806 1.087233 22 C 6.053315 3.419833 4.679679 4.305393 1.465659 23 H 6.746539 3.639707 5.485929 4.935233 2.201722 21 22 23 21 H 0.000000 22 C 2.201722 0.000000 23 H 2.500926 1.087232 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7732766 0.7759402 0.7486481 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 613.6691683955 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.30D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000335 0.000000 0.000000 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.545756880 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.12D-02 3.42D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.51D-05 1.56D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.52D-07 8.57D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.34D-10 2.22D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.60D-13 7.20D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.78D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 388 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 0.000671829 0.000003770 0.000129910 2 6 0.000672946 -0.000003693 0.000130743 3 1 0.000060481 0.000000031 0.000013350 4 1 0.000060285 -0.000000006 0.000013213 5 6 0.000483635 -0.000002947 0.000017148 6 1 0.000043347 0.000002687 -0.000013477 7 1 0.000024540 -0.000000186 0.000005692 8 6 0.000485584 0.000003020 0.000018262 9 1 0.000043469 -0.000002428 -0.000012942 10 1 0.000025185 0.000000045 0.000005789 11 6 -0.000675665 0.000000912 -0.000094119 12 6 -0.000748678 0.000000013 -0.000175117 13 6 -0.000676084 -0.000001020 -0.000094428 14 1 -0.000056632 -0.000000263 -0.000007177 15 1 -0.000073236 -0.000000016 -0.000015433 16 1 -0.000057425 0.000000036 -0.000024348 17 1 -0.000056705 0.000000262 -0.000007226 18 8 -0.000921298 -0.000006085 -0.000134670 19 8 -0.000922160 0.000005842 -0.000135312 20 6 0.000737712 0.000001630 0.000169622 21 1 0.000069950 -0.000000349 0.000020028 22 6 0.000738776 -0.000001617 0.000170313 23 1 0.000070146 0.000000362 0.000020179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922160 RMS 0.000291282 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 = 0.000000032 at pt 47 Maximum DWI gradient std dev = 0.001699704 at pt 34 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 9.48615 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.724293 1.428437 0.319687 2 6 0 1.724556 -1.428428 0.319425 3 1 0 1.737042 -2.516527 0.303546 4 1 0 1.736537 2.516542 0.303984 5 6 0 1.018542 -0.780135 1.485660 6 1 0 -0.012981 -1.153330 1.496941 7 1 0 1.471203 -1.155588 2.413705 8 6 0 1.018691 0.779800 1.485981 9 1 0 -0.012757 1.153170 1.497939 10 1 0 1.471897 1.154803 2.413947 11 6 0 -1.290115 0.664979 -1.261755 12 6 0 -2.652230 -0.000081 0.350209 13 6 0 -1.290145 -0.664767 -1.261938 14 1 0 -0.824166 1.390127 -1.907053 15 1 0 -2.646732 -0.000228 1.442047 16 1 0 -3.683925 -0.000009 -0.044446 17 1 0 -0.824222 -1.389761 -1.907428 18 8 0 -1.960338 1.147445 -0.139189 19 8 0 -1.960386 -1.147506 -0.139496 20 6 0 2.316536 0.733018 -0.661194 21 1 0 2.812763 1.250735 -1.478378 22 6 0 2.316725 -0.732720 -0.661297 23 1 0 2.813161 -1.250194 -1.478506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856865 0.000000 3 H 3.945018 1.088287 0.000000 4 H 1.088287 3.945018 5.033069 0.000000 5 C 2.595259 1.509584 2.220067 3.574906 0.000000 6 H 3.327097 2.116898 2.518944 4.236971 1.097015 7 H 3.335589 2.127119 2.524994 4.243332 1.098696 8 C 1.509585 2.595258 3.574905 2.220066 1.559934 9 H 2.116930 3.327431 4.237340 2.518797 2.191209 10 H 2.127088 3.335257 4.242965 2.525136 2.193451 11 C 3.488622 3.996339 4.662170 3.878201 3.868662 12 C 4.603863 4.604060 5.059682 5.059328 3.920752 13 C 3.996233 3.488883 3.878610 4.661936 3.590632 14 H 3.384447 4.404252 5.168024 3.565767 4.429008 15 H 4.733565 4.733729 5.181256 5.180962 3.747584 16 H 5.605522 5.605751 5.986722 5.986304 5.006297 17 H 4.404227 3.384765 3.566242 5.167885 3.909025 18 O 3.723712 4.519279 5.224110 3.967079 3.902490 19 O 4.519203 3.724019 3.967553 5.223903 3.413225 20 C 1.340331 2.446202 3.438907 2.109248 2.929745 21 H 2.109355 3.405026 4.304031 2.436667 4.016115 22 C 2.446202 1.340331 2.109246 3.438908 2.509373 23 H 3.405025 2.109356 2.436665 4.304032 3.496841 6 7 8 9 10 6 H 0.000000 7 H 1.744496 0.000000 8 C 2.191223 2.193437 0.000000 9 H 2.306501 2.893291 1.097012 0.000000 10 H 2.893655 2.310391 1.098701 1.744498 0.000000 11 C 3.542276 4.944527 3.590797 3.079916 4.623789 12 C 3.100098 4.753515 3.920951 3.100659 4.754071 13 C 3.079164 4.623451 3.868922 3.543097 4.944880 14 H 4.326011 5.515282 3.909130 3.508347 4.898808 15 H 2.875639 4.385928 3.747759 2.875982 4.386547 16 H 4.145099 5.826938 5.006486 4.145629 5.827502 17 H 3.507669 4.898571 4.429283 4.326835 5.515546 18 O 3.429677 4.857644 3.413350 2.544267 4.277709 19 O 2.543687 4.277230 3.902766 3.430388 4.858113 20 C 3.693577 3.706268 2.509372 3.203746 3.216801 21 H 4.755721 4.768488 3.496840 4.105063 4.117926 22 C 3.203503 3.217041 2.929745 3.693963 3.705887 23 H 4.104844 4.118143 4.016115 4.756175 4.768038 11 12 13 14 15 11 C 0.000000 12 C 2.212711 0.000000 13 C 1.329747 2.212713 0.000000 14 H 1.076735 3.220206 2.203611 0.000000 15 H 3.097331 1.091852 3.097334 4.058486 0.000000 16 H 2.766654 1.104603 2.766653 3.685105 1.812576 17 H 2.203613 3.220209 1.076735 2.779888 4.058489 18 O 1.393602 1.426548 2.234689 2.115449 2.070893 19 O 2.234688 1.426549 1.393605 3.294668 2.070893 20 C 3.656943 5.123378 3.914441 3.442087 5.440157 21 H 4.150138 5.896984 4.533194 3.664757 6.316635 22 C 3.914512 5.123515 3.657171 3.990436 5.440267 23 H 4.533404 5.897243 4.150512 4.514986 6.316841 16 17 18 19 20 16 H 0.000000 17 H 3.685107 0.000000 18 O 2.072770 3.294669 0.000000 19 O 2.072769 2.115453 2.294951 0.000000 20 C 6.076449 3.990445 4.328498 4.701127 0.000000 21 H 6.769599 4.514860 4.958487 5.507006 1.087226 22 C 6.076608 3.442397 4.701157 4.328741 1.465738 23 H 6.769905 3.665244 5.507153 4.958855 2.201764 21 22 23 21 H 0.000000 22 C 2.201764 0.000000 23 H 2.500929 1.087226 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7744397 0.7687655 0.7417589 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 612.6414606034 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.31D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000340 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.545932067 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.12D-02 3.42D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.53D-05 1.57D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.53D-07 8.41D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.35D-10 2.23D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.61D-13 7.32D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.83D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 388 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 0.000603769 0.000002514 0.000100255 2 6 0.000605183 -0.000002432 0.000101337 3 1 0.000053915 0.000000045 0.000010431 4 1 0.000053666 -0.000000016 0.000010256 5 6 0.000407740 -0.000003161 -0.000017675 6 1 0.000037556 0.000002428 -0.000016605 7 1 0.000017968 0.000000136 0.000002248 8 6 0.000410160 0.000003214 -0.000016292 9 1 0.000037674 -0.000002100 -0.000015939 10 1 0.000018783 -0.000000301 0.000002400 11 6 -0.000583974 0.000000413 -0.000050868 12 6 -0.000692592 0.000000018 -0.000154137 13 6 -0.000584472 -0.000000537 -0.000051239 14 1 -0.000047053 -0.000000254 -0.000002238 15 1 -0.000067944 -0.000000019 -0.000013626 16 1 -0.000053166 0.000000043 -0.000021760 17 1 -0.000047139 0.000000251 -0.000002298 18 8 -0.000851874 -0.000003582 -0.000110415 19 8 -0.000852892 0.000003310 -0.000111185 20 6 0.000699061 0.000001872 0.000157929 21 1 0.000067494 -0.000000524 0.000020207 22 6 0.000700403 -0.000001864 0.000158805 23 1 0.000067734 0.000000546 0.000020409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852892 RMS 0.000264223 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.002085217 at pt 13 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 9.74963 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.735347 1.428492 0.321343 2 6 0 1.735641 -1.428480 0.321103 3 1 0 1.748794 -2.516576 0.305615 4 1 0 1.748223 2.516593 0.306009 5 6 0 1.025758 -0.780146 1.485005 6 1 0 -0.006034 -1.152927 1.492776 7 1 0 1.474974 -1.155756 2.414658 8 6 0 1.025960 0.779815 1.485357 9 1 0 -0.005734 1.152836 1.493946 10 1 0 1.475859 1.154912 2.414894 11 6 0 -1.300587 0.664996 -1.262365 12 6 0 -2.665099 -0.000081 0.347428 13 6 0 -1.300628 -0.664787 -1.262556 14 1 0 -0.833845 1.390152 -1.907151 15 1 0 -2.661840 -0.000234 1.439244 16 1 0 -3.695960 0.000001 -0.049436 17 1 0 -0.833922 -1.389789 -1.907542 18 8 0 -1.972150 1.147406 -0.140614 19 8 0 -1.972214 -1.147472 -0.140933 20 6 0 2.329635 0.733054 -0.658260 21 1 0 2.828194 1.250736 -1.474036 22 6 0 2.329854 -0.732756 -0.658343 23 1 0 2.828660 -1.250196 -1.474120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856973 0.000000 3 H 3.945122 1.088285 0.000000 4 H 1.088285 3.945122 5.033169 0.000000 5 C 2.595325 1.509615 2.220119 3.574980 0.000000 6 H 3.326918 2.117115 2.519585 4.236887 1.097096 7 H 3.335881 2.127274 2.524850 4.243491 1.098696 8 C 1.509616 2.595323 3.574979 2.220118 1.559961 9 H 2.117155 3.327333 4.237344 2.519403 2.190999 10 H 2.127236 3.335470 4.243038 2.525026 2.193566 11 C 3.508269 4.013564 4.677573 3.896595 3.879222 12 C 4.626600 4.626827 5.081038 5.080627 3.940179 13 C 4.013439 3.508580 3.897083 4.677292 3.602009 14 H 3.401236 4.417246 5.179660 3.582460 4.435656 15 H 4.756702 4.756887 5.202959 5.202624 3.769448 16 H 5.628246 5.628512 6.008707 6.008220 5.025710 17 H 4.417214 3.401619 3.583034 5.179488 3.916561 18 O 3.746725 4.538291 5.241117 3.989401 3.917339 19 O 4.538204 3.747083 3.989956 5.240876 3.430224 20 C 1.340312 2.446265 3.438972 2.109233 2.929754 21 H 2.109337 3.405055 4.304056 2.436656 4.016116 22 C 2.446266 1.340312 2.109232 3.438973 2.509353 23 H 3.405055 2.109337 2.436655 4.304057 3.496831 6 7 8 9 10 6 H 0.000000 7 H 1.744494 0.000000 8 C 2.191017 2.193548 0.000000 9 H 2.305763 2.893062 1.097092 0.000000 10 H 2.893514 2.310668 1.098702 1.744496 0.000000 11 C 3.545633 4.953724 3.602219 3.084134 4.633670 12 C 3.116329 4.769616 3.940436 3.117041 4.770320 13 C 3.083198 4.633240 3.879550 3.546661 4.954171 14 H 4.325740 5.521805 3.916694 3.508496 4.906133 15 H 2.895665 4.404532 3.769678 2.896112 4.405316 16 H 4.162117 5.843466 5.025955 4.162790 5.844181 17 H 3.507658 4.905832 4.436001 4.326772 5.522141 18 O 3.438765 4.869973 3.430389 2.557070 4.291788 19 O 2.556345 4.291179 3.917690 3.439664 4.870567 20 C 3.693132 3.706869 2.509352 3.203460 3.217323 21 H 4.755251 4.769104 3.496831 4.104833 4.118467 22 C 3.203158 3.217620 2.929754 3.693612 3.706396 23 H 4.104561 4.118735 4.016115 4.755815 4.768547 11 12 13 14 15 11 C 0.000000 12 C 2.212612 0.000000 13 C 1.329783 2.212615 0.000000 14 H 1.076777 3.220149 2.203670 0.000000 15 H 3.097456 1.091821 3.097459 4.058706 0.000000 16 H 2.766085 1.104615 2.766084 3.684471 1.812614 17 H 2.203673 3.220153 1.076777 2.779941 4.058710 18 O 1.393571 1.426565 2.234667 2.115494 2.070918 19 O 2.234666 1.426567 1.393575 3.294684 2.070918 20 C 3.680773 5.147452 3.936743 3.463974 5.463704 21 H 4.175492 5.921026 4.556437 3.690198 6.339764 22 C 3.936833 5.147615 3.681044 4.009395 5.463833 23 H 4.556697 5.921336 4.175941 4.535736 6.340008 16 17 18 19 20 16 H 0.000000 17 H 3.684472 0.000000 18 O 2.072769 3.294686 0.000000 19 O 2.072768 2.115498 2.294878 0.000000 20 C 6.100478 4.009397 4.352585 4.723337 0.000000 21 H 6.793998 4.535570 4.983171 5.529239 1.087220 22 C 6.100666 3.464342 4.723376 4.352871 1.465810 23 H 6.794364 3.690779 5.529422 4.983606 2.201803 21 22 23 21 H 0.000000 22 C 2.201803 0.000000 23 H 2.500932 1.087220 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7760912 0.7617573 0.7349429 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 611.6453001462 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.32D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000339 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546090953 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.12D-02 3.41D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.54D-05 1.57D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.53D-07 8.23D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.36D-10 2.24D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.63D-13 7.42D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.86D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 388 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 0.000543059 0.000001233 0.000074773 2 6 0.000544856 -0.000001158 0.000076222 3 1 0.000048164 0.000000043 0.000008009 4 1 0.000047847 -0.000000070 0.000007777 5 6 0.000340556 -0.000003460 -0.000047428 6 1 0.000032607 0.000002273 -0.000019285 7 1 0.000012013 0.000000428 -0.000000907 8 6 0.000343615 0.000003542 -0.000045723 9 1 0.000032729 -0.000001871 -0.000018446 10 1 0.000013059 -0.000000637 -0.000000677 11 6 -0.000504308 0.000000313 -0.000014343 12 6 -0.000642220 0.000000128 -0.000138549 13 6 -0.000504830 -0.000000283 -0.000014969 14 1 -0.000039042 -0.000000378 0.000001954 15 1 -0.000063884 -0.000000038 -0.000012585 16 1 -0.000048773 0.000000029 -0.000020382 17 1 -0.000039102 0.000000277 0.000001827 18 8 -0.000784018 -0.000002353 -0.000086540 19 8 -0.000785362 0.000001897 -0.000087309 20 6 0.000660728 0.000002420 0.000147164 21 1 0.000064760 -0.000000752 0.000020462 22 6 0.000662493 -0.000002363 0.000148217 23 1 0.000065055 0.000000779 0.000020738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785362 RMS 0.000240043 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.002662380 at pt 13 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 10.01310 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746275 1.428541 0.322677 2 6 0 1.746615 -1.428527 0.322469 3 1 0 1.760363 -2.516619 0.307331 4 1 0 1.759698 2.516639 0.307661 5 6 0 1.032356 -0.780156 1.483710 6 1 0 0.000322 -1.152541 1.487589 7 1 0 1.477773 -1.155911 2.415131 8 6 0 1.032630 0.779830 1.484106 9 1 0 0.000726 1.152547 1.489001 10 1 0 1.478926 1.154983 2.415357 11 6 0 -1.310520 0.665011 -1.262335 12 6 0 -2.678233 -0.000080 0.344659 13 6 0 -1.310574 -0.664804 -1.262538 14 1 0 -0.842607 1.390170 -1.906334 15 1 0 -2.677537 -0.000241 1.436454 16 1 0 -3.708142 0.000015 -0.054692 17 1 0 -0.842711 -1.389810 -1.906747 18 8 0 -1.984087 1.147380 -0.141809 19 8 0 -1.984173 -1.147451 -0.142144 20 6 0 2.343240 0.733087 -0.655265 21 1 0 2.844539 1.250737 -1.469374 22 6 0 2.343500 -0.732788 -0.655321 23 1 0 2.845101 -1.250199 -1.469395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857068 0.000000 3 H 3.945215 1.088284 0.000000 4 H 1.088284 3.945215 5.033258 0.000000 5 C 2.595385 1.509646 2.220172 3.575049 0.000000 6 H 3.326764 2.117360 2.520211 4.236805 1.097169 7 H 3.336143 2.127400 2.524718 4.243647 1.098696 8 C 1.509647 2.595384 3.575048 2.220170 1.559987 9 H 2.117410 3.327291 4.237386 2.519979 2.190806 10 H 2.127351 3.335621 4.243070 2.524941 2.193663 11 C 3.526930 4.029960 4.692222 3.914032 3.888231 12 C 4.649486 4.649757 5.102499 5.102007 3.959095 13 C 4.029805 3.527311 3.914634 4.691873 3.611718 14 H 3.416471 4.429072 5.190257 3.597596 4.440518 15 H 4.780380 4.780595 5.225135 5.224741 3.791280 16 H 5.650996 5.651314 6.030676 6.030089 5.044568 17 H 4.429027 3.416945 3.598311 5.190036 3.922086 18 O 3.769668 4.557300 5.258090 4.011585 3.931492 19 O 4.557197 3.770099 4.012256 5.257799 3.446412 20 C 1.340297 2.446324 3.439030 2.109219 2.929768 21 H 2.109323 3.405083 4.304078 2.436645 4.016123 22 C 2.446324 1.340297 2.109218 3.439031 2.509342 23 H 3.405083 2.109324 2.436644 4.304079 3.496829 6 7 8 9 10 6 H 0.000000 7 H 1.744479 0.000000 8 C 2.190829 2.193640 0.000000 9 H 2.305088 2.892812 1.097163 0.000000 10 H 2.893388 2.310895 1.098704 1.744482 0.000000 11 C 3.547377 4.961259 3.611990 3.086568 4.641821 12 C 3.131951 4.784892 3.959432 3.132872 4.785806 13 C 3.085374 4.641262 3.888654 3.548695 4.961840 14 H 4.323728 5.526459 3.922259 3.506562 4.911400 15 H 2.915705 4.422667 3.791585 2.916295 4.423684 16 H 4.178483 5.859173 5.044891 4.179356 5.860100 17 H 3.505499 4.911007 4.440960 4.325051 5.526894 18 O 3.447093 4.881349 3.446632 2.568861 4.304836 19 O 2.567933 4.304045 3.931947 3.448253 4.882118 20 C 3.692789 3.707382 2.509342 3.203311 3.217726 21 H 4.754887 4.769631 3.496829 4.104741 4.118884 22 C 3.202927 3.218103 2.929768 3.693399 3.706782 23 H 4.104395 4.119225 4.016122 4.755603 4.768924 11 12 13 14 15 11 C 0.000000 12 C 2.212559 0.000000 13 C 1.329816 2.212563 0.000000 14 H 1.076816 3.220138 2.203721 0.000000 15 H 3.097541 1.091795 3.097546 4.058872 0.000000 16 H 2.765721 1.104624 2.765720 3.684074 1.812640 17 H 2.203724 3.220143 1.076817 2.779980 4.058877 18 O 1.393538 1.426588 2.234650 2.115531 2.070947 19 O 2.234649 1.426590 1.393544 3.294702 2.070946 20 C 3.704475 5.172290 3.958945 3.485191 5.488285 21 H 4.201244 5.946114 4.580070 3.715565 6.364126 22 C 3.959062 5.172488 3.704807 4.027811 5.488439 23 H 4.580403 5.946496 4.201799 4.556496 6.364423 16 17 18 19 20 16 H 0.000000 17 H 3.684075 0.000000 18 O 2.072776 3.294704 0.000000 19 O 2.072775 2.115537 2.294831 0.000000 20 C 6.125138 4.027802 4.377332 4.746180 0.000000 21 H 6.819330 4.556270 5.008865 5.552414 1.087214 22 C 6.125368 3.485641 4.746234 4.377677 1.465876 23 H 6.819781 3.716279 5.552650 5.009395 2.201839 21 22 23 21 H 0.000000 22 C 2.201839 0.000000 23 H 2.500936 1.087214 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7782444 0.7549344 0.7282213 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 610.6840334538 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.33D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000334 0.000000 -0.000037 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546235420 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.12D-02 3.41D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.55D-05 1.57D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.54D-07 8.04D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.36D-10 2.26D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.64D-13 7.52D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.90D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 388 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 0.000488665 -0.000000164 0.000052983 2 6 0.000491007 0.000000257 0.000054900 3 1 0.000043104 0.000000087 0.000006006 4 1 0.000042691 -0.000000047 0.000005699 5 6 0.000281816 -0.000003888 -0.000072247 6 1 0.000028462 0.000002209 -0.000021438 7 1 0.000006688 0.000000727 -0.000003844 8 6 0.000285744 0.000003853 -0.000070004 9 1 0.000028511 -0.000001651 -0.000020361 10 1 0.000008069 -0.000000954 -0.000003465 11 6 -0.000434623 0.000000165 0.000016084 12 6 -0.000596198 0.000000043 -0.000126759 13 6 -0.000435382 -0.000000333 0.000015499 14 1 -0.000032243 -0.000000490 0.000005481 15 1 -0.000060509 -0.000000026 -0.000012020 16 1 -0.000044360 0.000000066 -0.000019599 17 1 -0.000032368 0.000000476 0.000005381 18 8 -0.000719278 -0.000001701 -0.000064427 19 8 -0.000720814 0.000001322 -0.000065612 20 6 0.000622488 0.000003121 0.000137204 21 1 0.000061716 -0.000001002 0.000020744 22 6 0.000624728 -0.000003132 0.000138669 23 1 0.000062087 0.000001063 0.000021125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720814 RMS 0.000218423 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 = 0.000000018 at pt 59 Maximum DWI gradient std dev = 0.003483045 at pt 17 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 10.27658 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.757052 1.428585 0.323689 2 6 0 1.757458 -1.428567 0.323528 3 1 0 1.771744 -2.516657 0.308711 4 1 0 1.770943 2.516681 0.308947 5 6 0 1.038317 -0.780164 1.481774 6 1 0 0.006066 -1.152163 1.481368 7 1 0 1.479567 -1.156059 2.415122 8 6 0 1.038694 0.779845 1.482233 9 1 0 0.006618 1.152305 1.483125 10 1 0 1.481102 1.155014 2.415336 11 6 0 -1.319894 0.665024 -1.261668 12 6 0 -2.691615 -0.000078 0.341870 13 6 0 -1.319968 -0.664821 -1.261887 14 1 0 -0.850447 1.390181 -1.904613 15 1 0 -2.693893 -0.000251 1.433641 16 1 0 -3.720415 0.000034 -0.060342 17 1 0 -0.850590 -1.389824 -1.905056 18 8 0 -1.996089 1.147360 -0.142751 19 8 0 -1.996207 -1.147440 -0.143110 20 6 0 2.357291 0.733117 -0.652222 21 1 0 2.861720 1.250738 -1.464406 22 6 0 2.357611 -0.732818 -0.652237 23 1 0 2.862420 -1.250202 -1.464336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857152 0.000000 3 H 3.945297 1.088284 0.000000 4 H 1.088284 3.945297 5.033337 0.000000 5 C 2.595441 1.509677 2.220225 3.575116 0.000000 6 H 3.326624 2.117632 2.520830 4.236718 1.097235 7 H 3.336386 2.127498 2.524591 4.243806 1.098698 8 C 1.509677 2.595439 3.575114 2.220222 1.560010 9 H 2.117697 3.327312 4.237475 2.520527 2.190626 10 H 2.127434 3.335704 4.243053 2.524880 2.193743 11 C 3.544570 4.045499 4.706104 3.930488 3.895665 12 C 4.672477 4.672811 5.124045 5.123435 3.977475 13 C 4.045300 3.545053 3.931254 4.705657 3.619736 14 H 3.430139 4.439720 5.199814 3.611168 4.443584 15 H 4.804631 4.804889 5.247826 5.247347 3.813131 16 H 5.673701 5.674094 6.052581 6.051851 5.062841 17 H 4.439655 3.430744 3.612085 5.199522 3.925592 18 O 3.792456 4.576235 5.274979 4.033560 3.944877 19 O 4.576107 3.792991 4.034396 5.274614 3.461715 20 C 1.340285 2.446378 3.439082 2.109205 2.929787 21 H 2.109314 3.405110 4.304097 2.436634 4.016135 22 C 2.446379 1.340286 2.109204 3.439084 2.509339 23 H 3.405110 2.109315 2.436632 4.304098 3.496834 6 7 8 9 10 6 H 0.000000 7 H 1.744453 0.000000 8 C 2.190657 2.193713 0.000000 9 H 2.304469 2.892532 1.097227 0.000000 10 H 2.893284 2.311073 1.098707 1.744457 0.000000 11 C 3.547476 4.967103 3.620098 3.087226 4.648228 12 C 3.146941 4.799315 3.977928 3.148160 4.800528 13 C 3.085663 4.647483 3.896221 3.549207 4.967873 14 H 4.319953 5.529232 3.925823 3.502558 4.914609 15 H 2.935806 4.440379 3.813543 2.936596 4.441728 16 H 4.194173 5.874035 5.063276 4.195330 5.875265 17 H 3.501173 4.914083 4.444163 4.321689 5.529808 18 O 3.454591 4.891691 3.462015 2.579599 4.316796 19 O 2.578381 4.315742 3.945477 3.456121 4.892710 20 C 3.692526 3.707827 2.509339 3.203293 3.218014 21 H 4.754606 4.770089 3.496834 4.104781 4.119183 22 C 3.202793 3.218506 2.929788 3.693322 3.707045 23 H 4.104332 4.119628 4.016135 4.755541 4.769167 11 12 13 14 15 11 C 0.000000 12 C 2.212535 0.000000 13 C 1.329846 2.212540 0.000000 14 H 1.076852 3.220156 2.203765 0.000000 15 H 3.097605 1.091773 3.097611 4.059006 0.000000 16 H 2.765483 1.104629 2.765481 3.683824 1.812659 17 H 2.203769 3.220162 1.076853 2.780005 4.059012 18 O 1.393507 1.426615 2.234638 2.115565 2.070979 19 O 2.234636 1.426617 1.393514 3.294720 2.070978 20 C 3.727969 5.197812 3.980975 3.505681 5.513902 21 H 4.227299 5.972160 4.604009 3.740776 6.389717 22 C 3.981132 5.198061 3.728389 4.045640 5.514094 23 H 4.604446 5.972645 4.228005 4.577210 6.390091 16 17 18 19 20 16 H 0.000000 17 H 3.683825 0.000000 18 O 2.072788 3.294722 0.000000 19 O 2.072785 2.115572 2.294800 0.000000 20 C 6.150305 4.045612 4.402622 4.769553 0.000000 21 H 6.845448 4.576897 5.035451 5.576426 1.087209 22 C 6.150594 3.506247 4.769628 4.403050 1.465936 23 H 6.846021 3.741680 5.576738 5.036115 2.201872 21 22 23 21 H 0.000000 22 C 2.201872 0.000000 23 H 2.500941 1.087209 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7809023 0.7483116 0.7216132 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 609.7601363337 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.34D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000327 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546367073 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-02 3.41D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.56D-05 1.58D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.54D-07 7.83D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.37D-10 2.27D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.66D-13 7.71D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.96D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 386 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 0.000439617 -0.000001585 0.000034406 2 6 0.000442687 0.000001679 0.000037034 3 1 0.000038628 0.000000105 0.000004381 4 1 0.000038084 -0.000000071 0.000003964 5 6 0.000230904 -0.000004395 -0.000092194 6 1 0.000025098 0.000002221 -0.000023037 7 1 0.000002046 0.000001000 -0.000006524 8 6 0.000236056 0.000004278 -0.000089267 9 1 0.000025056 -0.000001472 -0.000021630 10 1 0.000003897 -0.000001270 -0.000005924 11 6 -0.000373645 0.000000265 0.000041258 12 6 -0.000553416 0.000000084 -0.000117427 13 6 -0.000374592 -0.000000409 0.000040446 14 1 -0.000026509 -0.000000733 0.000008518 15 1 -0.000057467 -0.000000037 -0.000011926 16 1 -0.000039967 0.000000078 -0.000019052 17 1 -0.000026653 0.000000685 0.000008369 18 8 -0.000658105 -0.000001589 -0.000045177 19 8 -0.000660080 0.000001081 -0.000046674 20 6 0.000584098 0.000004046 0.000127974 21 1 0.000058358 -0.000001287 0.000021020 22 6 0.000587080 -0.000004060 0.000129902 23 1 0.000058826 0.000001386 0.000021561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660080 RMS 0.000199015 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 = 0.000000014 at pt 75 Maximum DWI gradient std dev = 0.004562680 at pt 34 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 10.54006 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.767650 1.428624 0.324387 2 6 0 1.768152 -1.428601 0.324294 3 1 0 1.782934 -2.516689 0.309778 4 1 0 1.781934 2.516718 0.309874 5 6 0 1.043638 -0.780170 1.479211 6 1 0 0.011198 -1.151781 1.474126 7 1 0 1.480347 -1.156209 2.414637 8 6 0 1.044164 0.779861 1.479762 9 1 0 0.011962 1.152121 1.476383 10 1 0 1.482437 1.154993 2.414835 11 6 0 -1.328699 0.665036 -1.260375 12 6 0 -2.705217 -0.000077 0.339036 13 6 0 -1.328800 -0.664837 -1.260617 14 1 0 -0.857365 1.390185 -1.902004 15 1 0 -2.710928 -0.000266 1.430775 16 1 0 -3.732730 0.000060 -0.066459 17 1 0 -0.857563 -1.389832 -1.902491 18 8 0 -2.008110 1.147344 -0.143433 19 8 0 -2.008271 -1.147434 -0.143825 20 6 0 2.371718 0.733144 -0.649140 21 1 0 2.879636 1.250739 -1.459156 22 6 0 2.372125 -0.732847 -0.649096 23 1 0 2.880538 -1.250207 -1.458951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857225 0.000000 3 H 3.945370 1.088285 0.000000 4 H 1.088285 3.945370 5.033408 0.000000 5 C 2.595492 1.509707 2.220277 3.575179 0.000000 6 H 3.326486 2.117931 2.521454 4.236612 1.097294 7 H 3.336622 2.127571 2.524460 4.243981 1.098700 8 C 1.509707 2.595490 3.575177 2.220274 1.560031 9 H 2.118015 3.327407 4.237626 2.521046 2.190459 10 H 2.127486 3.335709 4.242973 2.524848 2.193808 11 C 3.561167 4.060170 4.719218 3.945941 3.901530 12 C 4.695522 4.695948 5.145648 5.144865 3.995305 13 C 4.059904 3.561797 3.946947 4.718624 3.626076 14 H 3.442237 4.449191 5.208342 3.623173 4.444870 15 H 4.829439 4.829762 5.271036 5.270431 3.835019 16 H 5.696291 5.696795 6.074384 6.073444 5.080507 17 H 4.449092 3.443030 3.624385 5.207940 3.927106 18 O 3.815014 4.595042 5.291744 4.055257 3.957455 19 O 4.594875 3.815699 4.056335 5.291268 3.476101 20 C 1.340278 2.446428 3.439129 2.109191 2.929811 21 H 2.109309 3.405136 4.304114 2.436621 4.016152 22 C 2.446429 1.340278 2.109189 3.439131 2.509344 23 H 3.405136 2.109311 2.436619 4.304115 3.496846 6 7 8 9 10 6 H 0.000000 7 H 1.744414 0.000000 8 C 2.190500 2.193767 0.000000 9 H 2.303903 2.892207 1.097283 0.000000 10 H 2.893214 2.311203 1.098712 1.744419 0.000000 11 C 3.545933 4.971255 3.626570 3.086173 4.652925 12 C 3.161291 4.812868 3.995925 3.162938 4.814517 13 C 3.084077 4.651908 3.902281 3.548260 4.972302 14 H 4.314423 5.530136 3.927423 3.496556 4.915800 15 H 2.955983 4.457687 3.835586 2.957060 4.459519 16 H 4.209173 5.888036 5.081103 4.210739 5.889708 17 H 3.494704 4.915078 4.445646 4.316757 5.530917 18 O 3.461225 4.900960 3.476519 2.589308 4.327668 19 O 2.587671 4.326229 3.958265 3.463288 4.902342 20 C 3.692324 3.708224 2.509343 3.203410 3.218186 21 H 4.754386 4.770501 3.496845 4.104957 4.119362 22 C 3.202742 3.218845 2.929812 3.693390 3.707177 23 H 4.104357 4.119958 4.016153 4.755638 4.769266 11 12 13 14 15 11 C 0.000000 12 C 2.212531 0.000000 13 C 1.329873 2.212537 0.000000 14 H 1.076886 3.220193 2.203802 0.000000 15 H 3.097656 1.091754 3.097664 4.059121 0.000000 16 H 2.765321 1.104632 2.765318 3.683666 1.812675 17 H 2.203807 3.220200 1.076887 2.780017 4.059128 18 O 1.393477 1.426643 2.234628 2.115598 2.071013 19 O 2.234626 1.426646 1.393487 3.294736 2.071011 20 C 3.751177 5.223922 4.002761 3.525386 5.540508 21 H 4.253545 5.999051 4.628152 3.765732 6.416473 22 C 4.002978 5.224247 3.751724 4.062837 5.540755 23 H 4.628743 5.999687 4.254471 4.597813 6.416959 16 17 18 19 20 16 H 0.000000 17 H 3.683668 0.000000 18 O 2.072801 3.294740 0.000000 19 O 2.072798 2.115607 2.294779 0.000000 20 C 6.175858 4.062779 4.428339 4.793352 0.000000 21 H 6.872205 4.597371 5.062793 5.601158 1.087204 22 C 6.176235 3.526118 4.793461 4.428888 1.465991 23 H 6.872956 3.766911 5.601582 5.063652 2.201903 21 22 23 21 H 0.000000 22 C 2.201903 0.000000 23 H 2.500946 1.087204 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7840577 0.7418988 0.7151338 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 608.8750517349 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.34D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000318 0.000000 -0.000076 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546487251 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-02 3.41D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.56D-05 1.58D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.54D-07 7.62D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.37D-10 2.28D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.67D-13 7.77D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.98D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 386 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 0.000395053 -0.000002995 0.000018661 2 6 0.000399150 0.000003086 0.000022322 3 1 0.000034646 0.000000131 0.000003086 4 1 0.000033916 -0.000000080 0.000002510 5 6 0.000187243 -0.000004990 -0.000107491 6 1 0.000022460 0.000002323 -0.000024110 7 1 -0.000001938 0.000001258 -0.000008971 8 6 0.000194135 0.000004704 -0.000103574 9 1 0.000022236 -0.000001283 -0.000022236 10 1 0.000000597 -0.000001570 -0.000008013 11 6 -0.000320282 0.000000406 0.000061496 12 6 -0.000513043 0.000000096 -0.000109758 13 6 -0.000321538 -0.000000585 0.000060427 14 1 -0.000021676 -0.000001021 0.000011082 15 1 -0.000054534 -0.000000045 -0.000012188 16 1 -0.000035608 0.000000107 -0.000018508 17 1 -0.000021865 0.000000967 0.000010883 18 8 -0.000600641 -0.000001732 -0.000028994 19 8 -0.000603191 0.000001105 -0.000031034 20 6 0.000545440 0.000005081 0.000119267 21 1 0.000054689 -0.000001581 0.000021234 22 6 0.000549464 -0.000005127 0.000121891 23 1 0.000055287 0.000001745 0.000022016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603191 RMS 0.000181478 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 = 0.000000013 at pt 12 Maximum DWI gradient std dev = 0.005917801 at pt 34 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 10.80354 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.778041 1.428659 0.324777 2 6 0 1.778688 -1.428630 0.324789 3 1 0 1.793937 -2.516717 0.310560 4 1 0 1.792640 2.516754 0.310446 5 6 0 1.048335 -0.780172 1.476046 6 1 0 0.015729 -1.151378 1.465890 7 1 0 1.480121 -1.156375 2.413692 8 6 0 1.049080 0.779878 1.476734 9 1 0 0.016803 1.152008 1.468889 10 1 0 1.483032 1.154909 2.413870 11 6 0 -1.336931 0.665047 -1.258479 12 6 0 -2.719006 -0.000074 0.336139 13 6 0 -1.337074 -0.664853 -1.258756 14 1 0 -0.863374 1.390182 -1.898536 15 1 0 -2.728625 -0.000288 1.427833 16 1 0 -3.745046 0.000099 -0.073075 17 1 0 -0.863650 -1.389834 -1.899089 18 8 0 -2.020108 1.147329 -0.143861 19 8 0 -2.020333 -1.147434 -0.144302 20 6 0 2.386443 0.733169 -0.646032 21 1 0 2.898168 1.250738 -1.453660 22 6 0 2.386981 -0.732873 -0.645899 23 1 0 2.899370 -1.250214 -1.453251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857289 0.000000 3 H 3.945434 1.088287 0.000000 4 H 1.088287 3.945434 5.033471 0.000000 5 C 2.595540 1.509737 2.220330 3.575239 0.000000 6 H 3.326330 2.118255 2.522095 4.236467 1.097348 7 H 3.336874 2.127623 2.524316 4.244194 1.098703 8 C 1.509737 2.595537 3.575236 2.220325 1.560051 9 H 2.118369 3.327596 4.237862 2.521530 2.190304 10 H 2.127505 3.335617 4.242807 2.524850 2.193858 11 C 3.576710 4.073978 4.731579 3.960374 3.905865 12 C 4.718563 4.719126 5.167282 5.166239 4.012580 13 C 4.073611 3.577561 3.961740 4.730763 3.630787 14 H 3.452778 4.457507 5.215867 3.633617 4.444421 15 H 4.854756 4.855176 5.294741 5.293948 3.856938 16 H 5.718702 5.719370 6.096054 6.094801 5.097558 17 H 4.457355 3.453851 3.635270 5.215300 3.926692 18 O 3.837278 4.613680 5.308358 4.076611 3.969219 19 O 4.613451 3.838186 4.078050 5.307714 3.489574 20 C 1.340272 2.446474 3.439170 2.109177 2.929838 21 H 2.109307 3.405162 4.304128 2.436608 4.016174 22 C 2.446475 1.340273 2.109174 3.439173 2.509355 23 H 3.405161 2.109310 2.436605 4.304129 3.496863 6 7 8 9 10 6 H 0.000000 7 H 1.744361 0.000000 8 C 2.190361 2.193801 0.000000 9 H 2.303388 2.891813 1.097332 0.000000 10 H 2.893199 2.311286 1.098720 1.744369 0.000000 11 C 3.542778 4.973751 3.631478 3.083547 4.655997 12 C 3.174999 4.825549 4.013447 3.177274 4.827844 13 C 3.080662 4.654574 3.906903 3.545986 4.975210 14 H 4.307170 5.529217 3.927137 3.488695 4.915060 15 H 2.976229 4.474595 3.857733 2.977725 4.477142 16 H 4.223475 5.901170 5.098393 4.225643 5.903497 17 H 3.486152 4.914046 4.445489 4.310387 5.530303 18 O 3.466985 4.909147 3.490166 2.598074 4.337514 19 O 2.595820 4.335503 3.970338 3.469833 4.911068 20 C 3.692156 3.708599 2.509354 3.203671 3.218232 21 H 4.754197 4.770897 3.496862 4.105277 4.119415 22 C 3.202754 3.219137 2.929841 3.693622 3.707159 23 H 4.104454 4.120234 4.016175 4.755919 4.769198 11 12 13 14 15 11 C 0.000000 12 C 2.212538 0.000000 13 C 1.329899 2.212546 0.000000 14 H 1.076917 3.220241 2.203833 0.000000 15 H 3.097702 1.091737 3.097713 4.059224 0.000000 16 H 2.765204 1.104633 2.765200 3.683568 1.812688 17 H 2.203840 3.220252 1.076919 2.780016 4.059234 18 O 1.393449 1.426672 2.234621 2.115632 2.071048 19 O 2.234618 1.426675 1.393462 3.294752 2.071046 20 C 3.774023 5.250516 4.024236 3.544255 5.568016 21 H 4.279859 6.026653 4.652391 3.790324 6.444289 22 C 4.024544 5.250952 3.774759 4.079371 5.568345 23 H 4.653215 6.027513 4.281113 4.618248 6.444943 16 17 18 19 20 16 H 0.000000 17 H 3.683569 0.000000 18 O 2.072814 3.294756 0.000000 19 O 2.072810 2.115644 2.294763 0.000000 20 C 6.201680 4.079265 4.454368 4.817476 0.000000 21 H 6.899449 4.617608 5.090746 5.626481 1.087199 22 C 6.202187 3.545234 4.817637 4.455095 1.466042 23 H 6.900466 3.791911 5.627075 5.091894 2.201932 21 22 23 21 H 0.000000 22 C 2.201932 0.000000 23 H 2.500952 1.087199 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7876933 0.7357000 0.7087941 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 608.0290843877 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.35D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000308 0.000001 -0.000095 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546597043 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-02 3.41D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.56D-05 1.58D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.54D-07 7.60D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.38D-10 2.28D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.68D-13 7.82D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.00D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 386 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 0.000354270 -0.000004374 0.000005375 2 6 0.000359845 0.000004448 0.000010592 3 1 0.000031099 0.000000155 0.000002094 4 1 0.000030102 -0.000000085 0.000001277 5 6 0.000150128 -0.000005643 -0.000118441 6 1 0.000020475 0.000002529 -0.000024737 7 1 -0.000005333 0.000001496 -0.000011207 8 6 0.000159551 0.000005074 -0.000113089 9 1 0.000019931 -0.000001052 -0.000022184 10 1 -0.000001787 -0.000001853 -0.000009671 11 6 -0.000273793 0.000000602 0.000077176 12 6 -0.000474434 0.000000115 -0.000103176 13 6 -0.000275498 -0.000000800 0.000075714 14 1 -0.000017666 -0.000001361 0.000013207 15 1 -0.000051572 -0.000000057 -0.000012705 16 1 -0.000031305 0.000000147 -0.000017836 17 1 -0.000017915 0.000001291 0.000012928 18 8 -0.000546629 -0.000002059 -0.000015884 19 8 -0.000550010 0.000001252 -0.000018737 20 6 0.000506372 0.000006181 0.000110946 21 1 0.000050737 -0.000001859 0.000021306 22 6 0.000511923 -0.000006277 0.000114589 23 1 0.000051511 0.000002132 0.000022461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550010 RMS 0.000165486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 12 Maximum DWI gradient std dev = 0.007552878 at pt 34 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 = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 11.06703 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.788199 1.428692 0.324869 2 6 0 1.789067 -1.428654 0.325043 3 1 0 1.804773 -2.516740 0.311103 4 1 0 1.803021 2.516787 0.310664 5 6 0 1.052429 -0.780171 1.472314 6 1 0 0.019678 -1.150926 1.456682 7 1 0 1.478890 -1.156583 2.412313 8 6 0 1.053506 0.779897 1.473211 9 1 0 0.021217 1.151994 1.460806 10 1 0 1.483047 1.154736 2.412463 11 6 0 -1.344606 0.665056 -1.256014 12 6 0 -2.732948 -0.000071 0.333167 13 6 0 -1.344809 -0.664867 -1.256345 14 1 0 -0.868506 1.390174 -1.894252 15 1 0 -2.746938 -0.000321 1.424798 16 1 0 -3.757324 0.000156 -0.080192 17 1 0 -0.868900 -1.389828 -1.894906 18 8 0 -2.032050 1.147311 -0.144044 19 8 0 -2.032369 -1.147439 -0.144561 20 6 0 2.401387 0.733191 -0.642913 21 1 0 2.917174 1.250735 -1.447961 22 6 0 2.402123 -0.732899 -0.642642 23 1 0 2.918834 -1.250223 -1.447240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857345 0.000000 3 H 3.945491 1.088289 0.000000 4 H 1.088289 3.945492 5.033528 0.000000 5 C 2.595585 1.509767 2.220384 3.575297 0.000000 6 H 3.326123 2.118603 2.522769 4.236247 1.097396 7 H 3.337175 2.127658 2.524146 4.244483 1.098705 8 C 1.509767 2.595580 3.575293 2.220377 1.560069 9 H 2.118759 3.327911 4.238219 2.521966 2.190158 10 H 2.127491 3.335397 4.242518 2.524901 2.193895 11 C 3.591212 4.086963 4.743234 3.973781 3.908738 12 C 4.741541 4.742313 5.188933 5.187494 4.029304 13 C 4.086437 3.592400 3.975700 4.742074 3.633954 14 H 3.461801 4.464724 5.222451 3.642521 4.442314 15 H 4.880511 4.881079 5.318905 5.317824 3.878867 16 H 5.740873 5.741792 6.117582 6.115851 5.113992 17 H 4.464486 3.463303 3.644850 5.221622 3.924456 18 O 3.859192 4.632124 5.324814 4.097559 3.980177 19 O 4.631799 3.860439 4.099546 5.323908 3.502164 20 C 1.340269 2.446517 3.439207 2.109162 2.929869 21 H 2.109308 3.405187 4.304139 2.436593 4.016200 22 C 2.446519 1.340271 2.109158 3.439211 2.509371 23 H 3.405186 2.109312 2.436589 4.304141 3.496886 6 7 8 9 10 6 H 0.000000 7 H 1.744295 0.000000 8 C 2.190241 2.193814 0.000000 9 H 2.302924 2.891315 1.097374 0.000000 10 H 2.893276 2.311322 1.098729 1.744307 0.000000 11 C 3.538048 4.974648 3.634941 3.079561 4.657589 12 C 3.188057 4.837350 4.030544 3.191277 4.840627 13 C 3.075483 4.655546 3.910209 3.542587 4.976734 14 H 4.298234 5.526549 3.925095 3.479188 4.912538 15 H 2.996509 4.491074 3.880007 2.998634 4.494709 16 H 4.237065 5.913423 5.115187 4.240139 5.916746 17 H 3.475599 4.911075 4.443823 4.302786 5.528100 18 O 3.471859 4.916258 3.503022 2.606045 4.346458 19 O 2.602862 4.343574 3.981763 3.475891 4.918998 20 C 3.691982 3.708995 2.509371 3.204097 3.218131 21 H 4.753989 4.771326 3.496883 4.105757 4.119322 22 C 3.202804 3.219412 2.929873 3.694053 3.706957 23 H 4.104599 4.120480 4.016201 4.756423 4.768922 11 12 13 14 15 11 C 0.000000 12 C 2.212552 0.000000 13 C 1.329923 2.212562 0.000000 14 H 1.076947 3.220298 2.203857 0.000000 15 H 3.097744 1.091722 3.097760 4.059320 0.000000 16 H 2.765115 1.104632 2.765108 3.683508 1.812699 17 H 2.203867 3.220312 1.076948 2.780003 4.059334 18 O 1.393423 1.426701 2.234615 2.115666 2.071085 19 O 2.234611 1.426706 1.393441 3.294765 2.071081 20 C 3.796445 5.277480 4.045349 3.562257 5.596312 21 H 4.306115 6.054817 4.676617 3.814445 6.473025 22 C 4.045798 5.278086 3.797467 4.095239 5.596767 23 H 4.677797 6.056020 4.307869 4.638477 6.473935 16 17 18 19 20 16 H 0.000000 17 H 3.683509 0.000000 18 O 2.072828 3.294770 0.000000 19 O 2.072821 2.115684 2.294751 0.000000 20 C 6.227657 4.095055 4.480594 4.841830 0.000000 21 H 6.927024 4.637531 5.119151 5.652262 1.087195 22 C 6.228364 3.563610 4.842074 4.481590 1.466090 23 H 6.928446 3.816651 5.653118 5.120737 2.201959 21 22 23 21 H 0.000000 22 C 2.201959 0.000000 23 H 2.500959 1.087195 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7917828 0.7297128 0.7025999 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.2213694101 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.35D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000299 0.000001 -0.000113 Rot= 1.000000 0.000000 0.000072 0.000001 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546697320 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-02 3.40D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.55D-05 1.58D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.54D-07 7.77D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.38D-10 2.29D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.68D-13 7.86D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.02D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 386 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 0.000316672 -0.000005690 -0.000005829 2 6 0.000324434 0.000005714 0.000001788 3 1 0.000027960 0.000000178 0.000001397 4 1 0.000026564 -0.000000085 0.000000211 5 6 0.000118679 -0.000006364 -0.000125467 6 1 0.000019114 0.000002886 -0.000025049 7 1 -0.000008281 0.000001712 -0.000013295 8 6 0.000131877 0.000005310 -0.000117977 9 1 0.000018003 -0.000000735 -0.000021481 10 1 -0.000003197 -0.000002112 -0.000010813 11 6 -0.000233568 0.000000849 0.000088586 12 6 -0.000437105 0.000000141 -0.000097212 13 6 -0.000235946 -0.000001044 0.000086520 14 1 -0.000014410 -0.000001734 0.000014897 15 1 -0.000048499 -0.000000076 -0.000013388 16 1 -0.000027084 0.000000209 -0.000016970 17 1 -0.000014745 0.000001638 0.000014489 18 8 -0.000495696 -0.000002517 -0.000005571 19 8 -0.000500299 0.000001446 -0.000009685 20 6 0.000466795 0.000007279 0.000102807 21 1 0.000046537 -0.000002094 0.000021155 22 6 0.000474644 -0.000007459 0.000107986 23 1 0.000047554 0.000002548 0.000022900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500299 RMS 0.000150750 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 = 0.000000008 at pt 35 Maximum DWI gradient std dev = 0.009477915 at pt 51 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 11.33053 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798097 1.428722 0.324670 2 6 0 1.799312 -1.428673 0.325102 3 1 0 1.815492 -2.516760 0.311471 4 1 0 1.813024 2.516820 0.310513 5 6 0 1.055941 -0.780163 1.468046 6 1 0 0.023055 -1.150377 1.446481 7 1 0 1.476617 -1.156872 2.410533 8 6 0 1.057534 0.779921 1.469270 9 1 0 0.025311 1.152124 1.452362 10 1 0 1.482718 1.154434 2.410647 11 6 0 -1.351753 0.665065 -1.253024 12 6 0 -2.747007 -0.000067 0.330114 13 6 0 -1.352049 -0.664880 -1.253440 14 1 0 -0.872817 1.390162 -1.889207 15 1 0 -2.765800 -0.000376 1.421660 16 1 0 -3.769537 0.000244 -0.087787 17 1 0 -0.873392 -1.389814 -1.890021 18 8 0 -2.043908 1.147289 -0.143998 19 8 0 -2.044371 -1.147451 -0.144637 20 6 0 2.416461 0.733209 -0.639802 21 1 0 2.936492 1.250728 -1.442125 22 6 0 2.417509 -0.732926 -0.639311 23 1 0 2.938871 -1.250238 -1.440907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857396 0.000000 3 H 3.945542 1.088292 0.000000 4 H 1.088292 3.945544 5.033580 0.000000 5 C 2.595627 1.509797 2.220440 3.575354 0.000000 6 H 3.325806 2.118969 2.523506 4.235888 1.097442 7 H 3.337585 2.127682 2.523924 4.244910 1.098708 8 C 1.509797 2.595620 3.575347 2.220428 1.560085 9 H 2.119190 3.328409 4.238760 2.522327 2.190018 10 H 2.127439 3.334992 4.242045 2.525026 2.193923 11 C 3.604697 4.099198 4.754271 3.986158 3.910230 12 C 4.764392 4.765496 5.210613 5.208549 4.045473 13 C 4.098417 3.606417 3.988950 4.752563 3.635683 14 H 3.469368 4.470936 5.228195 3.649913 4.438645 15 H 4.906614 4.907414 5.343495 5.341961 3.900759 16 H 5.762744 5.764057 6.138995 6.136512 5.129804 17 H 4.470554 3.471545 3.653310 5.226947 3.920538 18 O 3.880703 4.650373 5.341130 4.118024 3.990341 19 O 4.649890 3.882479 4.120872 5.339807 3.513913 20 C 1.340268 2.446558 3.439241 2.109147 2.929903 21 H 2.109310 3.405211 4.304150 2.436578 4.016228 22 C 2.446560 1.340270 2.109140 3.439247 2.509393 23 H 3.405210 2.109317 2.436572 4.304152 3.496913 6 7 8 9 10 6 H 0.000000 7 H 1.744213 0.000000 8 C 2.190141 2.193804 0.000000 9 H 2.302509 2.890647 1.097408 0.000000 10 H 2.893507 2.311314 1.098741 1.744233 0.000000 11 C 3.531749 4.974010 3.637133 3.074516 4.657917 12 C 3.200426 4.848230 4.047293 3.205110 4.853046 13 C 3.068581 4.654901 3.912376 3.538360 4.977081 14 H 4.287626 5.522226 3.921481 3.468340 4.908447 15 H 3.016758 4.507045 3.902436 3.019851 4.512381 16 H 4.249901 5.924748 5.131562 4.254381 5.929629 17 H 3.463119 4.906278 4.440840 4.294257 5.524509 18 O 3.475806 4.922284 3.515186 2.613438 4.354693 19 O 2.608815 4.350441 3.992652 3.481672 4.926308 20 C 3.691729 3.709481 2.509392 3.204721 3.217847 21 H 4.753679 4.771870 3.496908 4.106429 4.119051 22 C 3.202843 3.219714 2.929907 3.694743 3.706509 23 H 4.104749 4.120739 4.016230 4.757224 4.768364 11 12 13 14 15 11 C 0.000000 12 C 2.212568 0.000000 13 C 1.329946 2.212583 0.000000 14 H 1.076974 3.220358 2.203874 0.000000 15 H 3.097785 1.091708 3.097808 4.059411 0.000000 16 H 2.765040 1.104630 2.765029 3.683473 1.812710 17 H 2.203888 3.220377 1.076976 2.779976 4.059430 18 O 1.393397 1.426729 2.234611 2.115702 2.071122 19 O 2.234605 1.426736 1.393423 3.294775 2.071117 20 C 3.818392 5.304698 4.066063 3.579378 5.625264 21 H 4.332182 6.083377 4.700717 3.837989 6.502512 22 C 4.066738 5.305572 3.819863 4.110473 5.625915 23 H 4.702461 6.085117 4.334718 4.658503 6.503822 16 17 18 19 20 16 H 0.000000 17 H 3.683472 0.000000 18 O 2.072840 3.294783 0.000000 19 O 2.072831 2.115727 2.294740 0.000000 20 C 6.253680 4.110159 4.506902 4.866322 0.000000 21 H 6.954766 4.657069 5.147836 5.678357 1.087190 22 C 6.254698 3.581314 4.866702 4.508316 1.466135 23 H 6.956822 3.841163 5.679629 5.150105 2.201986 21 22 23 21 H 0.000000 22 C 2.201985 0.000000 23 H 2.500968 1.087191 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7962915 0.7239286 0.6965517 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.4499226633 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.36D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000291 0.000001 -0.000129 Rot= 1.000000 0.000000 0.000078 0.000001 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546788770 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-02 3.40D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.54D-05 1.59D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.54D-07 7.93D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.38D-10 2.29D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.69D-13 7.89D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.03D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 386 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 0.000281672 -0.000006907 -0.000015395 2 6 0.000292778 0.000006818 -0.000003955 3 1 0.000025233 0.000000206 0.000001015 4 1 0.000023226 -0.000000088 -0.000000757 5 6 0.000091798 -0.000007213 -0.000129145 6 1 0.000018421 0.000003484 -0.000025226 7 1 -0.000011034 0.000001926 -0.000015402 8 6 0.000110814 0.000005316 -0.000118370 9 1 0.000016302 -0.000000261 -0.000020089 10 1 -0.000003540 -0.000002356 -0.000011325 11 6 -0.000199052 0.000001157 0.000096030 12 6 -0.000400704 0.000000190 -0.000091472 13 6 -0.000202457 -0.000001282 0.000092994 14 1 -0.000011845 -0.000002128 0.000016155 15 1 -0.000045264 -0.000000107 -0.000014135 16 1 -0.000022988 0.000000304 -0.000015878 17 1 -0.000012301 0.000001976 0.000015530 18 8 -0.000447401 -0.000003090 0.000002392 19 8 -0.000453868 0.000001612 -0.000003714 20 6 0.000426580 0.000008280 0.000094583 21 1 0.000042135 -0.000002243 0.000020656 22 6 0.000437997 -0.000008597 0.000102144 23 1 0.000043496 0.000003004 0.000023365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453868 RMS 0.000137031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 10 Maximum DWI gradient std dev = 0.011777175 at pt 51 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 11.59404 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.807694 1.428753 0.324173 2 6 0 1.809473 -1.428688 0.325030 3 1 0 1.826197 -2.516774 0.311766 4 1 0 1.822566 2.516854 0.309956 5 6 0 1.058876 -0.780145 1.463264 6 1 0 0.025843 -1.149641 1.435171 7 1 0 1.473160 -1.157319 2.408392 8 6 0 1.061297 0.779953 1.465018 9 1 0 0.029242 1.152481 1.443892 10 1 0 1.482400 1.153929 2.408459 11 6 0 -1.358417 0.665076 -1.249559 12 6 0 -2.761142 -0.000061 0.326982 13 6 0 -1.358862 -0.664889 -1.250116 14 1 0 -0.876382 1.390151 -1.883467 15 1 0 -2.785123 -0.000466 1.418414 16 1 0 -3.781657 0.000384 -0.095809 17 1 0 -0.877245 -1.389787 -1.884548 18 8 0 -2.055650 1.147257 -0.143734 19 8 0 -2.056342 -1.147472 -0.144573 20 6 0 2.431566 0.733221 -0.636731 21 1 0 2.955923 1.250712 -1.436246 22 6 0 2.433121 -0.732957 -0.635880 23 1 0 2.959465 -1.250262 -1.434212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857442 0.000000 3 H 3.945590 1.088295 0.000000 4 H 1.088295 3.945592 5.033630 0.000000 5 C 2.595667 1.509828 2.220498 3.575408 0.000000 6 H 3.325271 2.119343 2.524354 4.235270 1.097485 7 H 3.338211 2.127709 2.523607 4.245594 1.098708 8 C 1.509827 2.595657 3.575398 2.220479 1.560100 9 H 2.119667 3.329190 4.239597 2.522565 2.189877 10 H 2.127344 3.334301 4.241271 2.525271 2.193948 11 C 3.617194 4.110804 4.764837 3.997476 3.910420 12 C 4.787043 4.788685 5.232376 5.229296 4.061060 13 C 4.109599 3.619782 4.001693 4.762226 3.636093 14 H 3.475547 4.476285 5.233263 3.655801 4.433511 15 H 4.932950 4.934128 5.368495 5.366226 3.922530 16 H 5.784243 5.786198 6.160375 6.156670 5.144968 17 H 4.475658 3.478822 3.660941 5.231316 3.915108 18 O 3.901743 4.668448 5.357363 4.137896 3.999699 19 O 4.667702 3.904374 4.142142 5.355354 3.524862 20 C 1.340267 2.446596 3.439271 2.109133 2.929937 21 H 2.109314 3.405235 4.304158 2.436562 4.016258 22 C 2.446600 1.340271 2.109122 3.439281 2.509419 23 H 3.405234 2.109324 2.436553 4.304163 3.496944 6 7 8 9 10 6 H 0.000000 7 H 1.744118 0.000000 8 C 2.190066 2.193766 0.000000 9 H 2.302141 2.889695 1.097433 0.000000 10 H 2.894008 2.311267 1.098757 1.744149 0.000000 11 C 3.523798 4.971877 3.638287 3.068850 4.657286 12 C 3.211994 4.858069 4.063814 3.219020 4.865376 13 C 3.059927 4.652689 3.913653 3.533744 4.976548 14 H 4.275267 5.516340 3.916540 3.456582 4.903089 15 H 3.036843 4.522316 3.925069 3.041478 4.530405 16 H 4.261868 5.935015 5.147631 4.268602 5.942417 17 H 3.448734 4.899773 4.436812 4.285248 5.519811 18 O 3.478691 4.927161 3.526804 2.620564 4.362513 19 O 2.613635 4.356043 4.003176 3.487501 4.933266 20 C 3.691266 3.710183 2.509416 3.205609 3.217311 21 H 4.753114 4.772677 3.496935 4.107347 4.118543 22 C 3.202790 3.220125 2.929943 3.695803 3.705699 23 H 4.104829 4.121086 4.016260 4.758451 4.767387 11 12 13 14 15 11 C 0.000000 12 C 2.212584 0.000000 13 C 1.329966 2.212606 0.000000 14 H 1.077000 3.220418 2.203885 0.000000 15 H 3.097825 1.091695 3.097859 4.059498 0.000000 16 H 2.764968 1.104628 2.764950 3.683449 1.812720 17 H 2.203905 3.220445 1.077002 2.779938 4.059527 18 O 1.393371 1.426756 2.234607 2.115737 2.071160 19 O 2.234598 1.426765 1.393410 3.294782 2.071152 20 C 3.839814 5.332041 4.086354 3.595612 5.654711 21 H 4.357906 6.112139 4.724567 3.860830 6.532544 22 C 4.087402 5.333349 3.842011 4.125150 5.655681 23 H 4.727232 6.114749 4.361708 4.678390 6.534505 16 17 18 19 20 16 H 0.000000 17 H 3.683445 0.000000 18 O 2.072852 3.294793 0.000000 19 O 2.072839 2.115774 2.294730 0.000000 20 C 6.279632 4.124614 4.533164 4.890863 0.000000 21 H 6.982483 4.676150 5.176596 5.704604 1.087185 22 C 6.281156 3.598488 4.891469 4.535249 1.466179 23 H 6.985568 3.865568 5.706558 5.179967 2.202013 21 22 23 21 H 0.000000 22 C 2.202010 0.000000 23 H 2.500977 1.087187 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8011767 0.7183334 0.6906461 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.7117798967 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.36D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000283 0.000002 -0.000143 Rot= 1.000000 -0.000001 0.000082 0.000002 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546871942 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-02 3.40D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.53D-05 1.59D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.55D-07 8.06D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.39D-10 2.29D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.69D-13 7.91D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.04D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 386 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 0.000248550 -0.000008033 -0.000024014 2 6 0.000264954 0.000007705 -0.000006262 3 1 0.000022964 0.000000250 0.000001007 4 1 0.000019986 -0.000000106 -0.000001727 5 6 0.000068023 -0.000008358 -0.000130237 6 1 0.000018620 0.000004508 -0.000025513 7 1 -0.000014033 0.000002199 -0.000017902 8 6 0.000096343 0.000004941 -0.000114223 9 1 0.000014662 0.000000485 -0.000017866 10 1 -0.000002618 -0.000002617 -0.000011053 11 6 -0.000169630 0.000001531 0.000099861 12 6 -0.000364985 0.000000274 -0.000085613 13 6 -0.000174663 -0.000001459 0.000095225 14 1 -0.000009890 -0.000002524 0.000016993 15 1 -0.000041833 -0.000000156 -0.000014836 16 1 -0.000019073 0.000000456 -0.000014556 17 1 -0.000010528 0.000002267 0.000015996 18 8 -0.000401242 -0.000003780 0.000008642 19 8 -0.000410642 0.000001665 -0.000000731 20 6 0.000385445 0.000009095 0.000085879 21 1 0.000037563 -0.000002252 0.000019658 22 6 0.000402606 -0.000009646 0.000097281 23 1 0.000039420 0.000003556 0.000023991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410642 RMS 0.000124143 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 = 0.000000010 at pt 8 Maximum DWI gradient std dev = 0.014685523 at pt 51 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 11.85755 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.816916 1.428786 0.323348 2 6 0 1.819651 -1.428698 0.324932 3 1 0 1.837081 -2.516782 0.312163 4 1 0 1.831483 2.516891 0.308892 5 6 0 1.061187 -0.780109 1.457957 6 1 0 0.027957 -1.148553 1.422438 7 1 0 1.468164 -1.158066 2.405939 8 6 0 1.064992 0.779997 1.460604 9 1 0 0.033252 1.153220 1.435938 10 1 0 1.482678 1.153077 2.405944 11 6 0 -1.364649 0.665094 -1.245675 12 6 0 -2.775309 -0.000053 0.323783 13 6 0 -1.365341 -0.664890 -1.246473 14 1 0 -0.879286 1.390149 -1.877102 15 1 0 -2.804793 -0.000623 1.415069 16 1 0 -3.793661 0.000615 -0.104182 17 1 0 -0.880627 -1.389739 -1.878640 18 8 0 -2.067231 1.147209 -0.143248 19 8 0 -2.068301 -1.147510 -0.144432 20 6 0 2.446567 0.733224 -0.633757 21 1 0 2.975179 1.250679 -1.430482 22 6 0 2.448977 -0.732995 -0.632291 23 1 0 2.980685 -1.250301 -1.427056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857485 0.000000 3 H 3.945635 1.088299 0.000000 4 H 1.088299 3.945639 5.033677 0.000000 5 C 2.595704 1.509861 2.220560 3.575460 0.000000 6 H 3.324312 2.119709 2.525409 4.234167 1.097532 7 H 3.339253 2.127763 2.523115 4.246753 1.098705 8 C 1.509857 2.595688 3.575443 2.220529 1.560114 9 H 2.120200 3.330444 4.240942 2.522590 2.189725 10 H 2.127190 3.333125 4.239975 2.525723 2.193979 11 C 3.628693 4.121958 4.775172 4.007629 3.909337 12 C 4.809378 4.811932 5.254351 5.249549 4.075971 13 C 4.120021 3.632753 4.014269 4.771014 3.635279 14 H 3.480370 4.480972 5.237904 3.660107 4.426970 15 H 4.959360 4.961177 5.393927 5.390413 3.944012 16 H 5.805259 5.808301 6.181900 6.176125 5.159395 17 H 4.479907 3.485506 3.668212 5.234749 3.908346 18 O 3.922192 4.686400 5.373628 4.156973 4.008168 19 O 4.685193 3.926263 4.163579 5.370443 3.535014 20 C 1.340267 2.446633 3.439299 2.109119 2.929970 21 H 2.109317 3.405258 4.304166 2.436547 4.016286 22 C 2.446639 1.340273 2.109102 3.439314 2.509446 23 H 3.405257 2.109334 2.436532 4.304175 3.496978 6 7 8 9 10 6 H 0.000000 7 H 1.744007 0.000000 8 C 2.190024 2.193694 0.000000 9 H 2.301819 2.888238 1.097448 0.000000 10 H 2.894996 2.311188 1.098780 1.744061 0.000000 11 C 3.513900 4.968202 3.638723 3.063241 4.656149 12 C 3.222483 4.866563 4.080289 3.233411 4.878070 13 C 3.049311 4.648880 3.914395 3.529436 4.975577 14 H 4.260875 5.508934 3.910599 3.444574 4.896892 15 H 3.056512 4.536481 3.947997 3.063705 4.549205 16 H 4.272695 5.943910 5.163575 4.283192 5.955557 17 H 3.432319 4.891637 4.432126 4.276476 5.514416 18 O 3.480188 4.930686 3.538080 2.627907 4.370385 19 O 2.617132 4.360171 4.013596 3.493917 4.940301 20 C 3.690352 3.711334 2.509439 3.206887 3.216386 21 H 4.752009 4.774021 3.496961 4.108625 4.117675 22 C 3.202490 3.220795 2.929978 3.697446 3.704305 23 H 4.104701 4.121660 4.016288 4.760358 4.765725 11 12 13 14 15 11 C 0.000000 12 C 2.212596 0.000000 13 C 1.329984 2.212628 0.000000 14 H 1.077024 3.220475 2.203889 0.000000 15 H 3.097862 1.091684 3.097915 4.059582 0.000000 16 H 2.764894 1.104624 2.764863 3.683426 1.812729 17 H 2.203919 3.220515 1.077028 2.779889 4.059627 18 O 1.393342 1.426781 2.234605 2.115769 2.071200 19 O 2.234591 1.426795 1.393403 3.294786 2.071186 20 C 3.860629 5.359345 4.106189 3.610921 5.684452 21 H 4.383055 6.140838 4.747987 3.882760 6.562849 22 C 4.107875 5.361385 3.864050 4.139399 5.685961 23 H 4.752217 6.144919 4.388993 4.698286 6.565906 16 17 18 19 20 16 H 0.000000 17 H 3.683416 0.000000 18 O 2.072864 3.294802 0.000000 19 O 2.072844 2.115827 2.294720 0.000000 20 C 6.305364 4.138469 4.559206 4.915347 0.000000 21 H 7.009917 4.694667 5.205149 5.730788 1.087180 22 C 6.307743 3.615379 4.916347 4.562415 1.466222 23 H 7.014739 3.890129 5.733905 5.210370 2.202039 21 22 23 21 H 0.000000 22 C 2.202035 0.000000 23 H 2.500988 1.087184 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8063863 0.7129104 0.6848773 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.0033398091 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.36D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000276 0.000004 -0.000155 Rot= 1.000000 -0.000001 0.000085 0.000003 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546947297 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-02 3.39D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.51D-05 1.59D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.55D-07 8.19D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.39D-10 2.29D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.69D-13 7.95D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.05D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 386 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 0.000216180 -0.000009072 -0.000032775 2 6 0.000241323 0.000008259 -0.000004165 3 1 0.000021265 0.000000352 0.000001514 4 1 0.000016676 -0.000000178 -0.000002872 5 6 0.000045165 -0.000010188 -0.000129736 6 1 0.000020391 0.000006380 -0.000026284 7 1 -0.000018099 0.000002726 -0.000021673 8 6 0.000089007 0.000003928 -0.000105001 9 1 0.000012971 0.000001661 -0.000014462 10 1 -0.000000033 -0.000003014 -0.000009809 11 6 -0.000144540 0.000001982 0.000100565 12 6 -0.000329801 0.000000414 -0.000079361 13 6 -0.000152260 -0.000001469 0.000093199 14 1 -0.000008440 -0.000002910 0.000017452 15 1 -0.000038198 -0.000000236 -0.000015368 16 1 -0.000015415 0.000000715 -0.000013022 17 1 -0.000009363 0.000002463 0.000015801 18 8 -0.000356571 -0.000004632 0.000014084 19 8 -0.000370767 0.000001496 -0.000000889 20 6 0.000342734 0.000009542 0.000075996 21 1 0.000032824 -0.000002032 0.000017876 22 6 0.000369533 -0.000010514 0.000093861 23 1 0.000035417 0.000004327 0.000025066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370767 RMS 0.000111969 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.019044662 at pt 51 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 12.12106 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825592 1.428820 0.322099 2 6 0 1.830021 -1.428703 0.324988 3 1 0 1.848505 -2.516782 0.312980 4 1 0 1.839425 2.516932 0.307094 5 6 0 1.062710 -0.780042 1.452046 6 1 0 0.029161 -1.146784 1.407570 7 1 0 1.460821 -1.159387 2.403223 8 6 0 1.068942 0.780063 1.456273 9 1 0 0.037749 1.154651 1.429487 10 1 0 1.484616 1.151589 2.403152 11 6 0 -1.370490 0.665127 -1.241424 12 6 0 -2.789435 -0.000043 0.320543 13 6 0 -1.371611 -0.664872 -1.242657 14 1 0 -0.881599 1.390176 -1.870169 15 1 0 -2.824637 -0.000909 1.411649 16 1 0 -3.805512 0.001018 -0.112785 17 1 0 -0.883770 -1.389653 -1.872535 18 8 0 -2.078560 1.147130 -0.142511 19 8 0 -2.080284 -1.147578 -0.144317 20 6 0 2.461234 0.733206 -0.631000 21 1 0 2.993774 1.250608 -1.425132 22 6 0 2.465154 -0.733050 -0.628434 23 1 0 3.002744 -1.250371 -1.419220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857528 0.000000 3 H 3.945679 1.088303 0.000000 4 H 1.088303 3.945686 5.033725 0.000000 5 C 2.595735 1.509897 2.220633 3.575505 0.000000 6 H 3.322521 2.120037 2.526863 4.232129 1.097589 7 H 3.341100 2.127886 2.522288 4.248813 1.098696 8 C 1.509886 2.595707 3.575476 2.220578 1.560123 9 H 2.120816 3.332548 4.243212 2.522223 2.189541 10 H 2.126947 3.331062 4.237709 2.526561 2.194038 11 C 3.639062 4.132922 4.785672 4.016297 3.906886 12 C 4.831162 4.835334 5.276791 5.268936 4.089953 13 C 4.129663 3.645736 4.027248 4.778740 3.633264 14 H 3.483736 4.485273 5.242512 3.662516 4.418970 15 H 4.985567 4.988514 5.419866 5.414151 3.964864 16 H 5.825553 5.830521 6.203910 6.194467 5.172846 17 H 4.483397 3.492176 3.675898 5.237173 3.900416 18 O 3.941778 4.704304 5.390136 4.174818 4.015492 19 O 4.702259 3.948387 4.185597 5.384842 3.544272 20 C 1.340267 2.446670 3.439325 2.109109 2.929995 21 H 2.109318 3.405282 4.304172 2.436535 4.016304 22 C 2.446678 1.340276 2.109079 3.439350 2.509473 23 H 3.405281 2.109346 2.436510 4.304188 3.497014 6 7 8 9 10 6 H 0.000000 7 H 1.743884 0.000000 8 C 2.190036 2.193570 0.000000 9 H 2.301555 2.885839 1.097448 0.000000 10 H 2.896903 2.311098 1.098816 1.743977 0.000000 11 C 3.501316 4.962724 3.638903 3.058846 4.655235 12 C 3.231273 4.873018 4.097014 3.249007 4.891935 13 C 3.036133 4.643238 3.915145 3.526658 4.974886 14 H 4.243728 5.499916 3.904109 3.433425 4.890519 15 H 3.075258 4.548674 3.971381 3.086890 4.569572 16 H 4.281781 5.950722 5.179687 4.298852 5.969858 17 H 3.413431 4.881827 4.427383 4.269196 5.508962 18 O 3.479552 4.932342 3.549313 2.636285 4.379114 19 O 2.618800 4.362284 4.024340 3.501883 4.948159 20 C 3.688510 3.713387 2.509458 3.208816 3.214795 21 H 4.749801 4.776434 3.496982 4.110491 4.116202 22 C 3.201648 3.222016 2.930004 3.700101 3.701869 23 H 4.104103 4.122726 4.016306 4.763450 4.762840 11 12 13 14 15 11 C 0.000000 12 C 2.212600 0.000000 13 C 1.330001 2.212650 0.000000 14 H 1.077047 3.220523 2.203884 0.000000 15 H 3.097894 1.091674 3.097979 4.059661 0.000000 16 H 2.764814 1.104621 2.764760 3.683399 1.812738 17 H 2.203933 3.220584 1.077052 2.779831 4.059734 18 O 1.393305 1.426803 2.234603 2.115796 2.071240 19 O 2.234581 1.426824 1.393404 3.294785 2.071218 20 C 3.880639 5.386335 4.125463 3.625145 5.714173 21 H 4.407191 6.169036 4.770633 3.903338 6.592990 22 C 4.128296 5.389672 3.886217 4.153403 5.716630 23 H 4.777648 6.175713 4.416895 4.718470 6.597980 16 17 18 19 20 16 H 0.000000 17 H 3.683376 0.000000 18 O 2.072876 3.294810 0.000000 19 O 2.072843 2.115888 2.294709 0.000000 20 C 6.330619 4.151746 4.584723 4.939594 0.000000 21 H 7.036619 4.712377 5.233010 5.756548 1.087174 22 C 6.334509 3.632384 4.941309 4.589903 1.466264 23 H 7.044508 3.915340 5.761740 5.241480 2.202068 21 22 23 21 H 0.000000 22 C 2.202060 0.000000 23 H 2.501002 1.087183 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8118513 0.7076477 0.6792464 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 604.3213620017 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.37D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000269 0.000007 -0.000164 Rot= 1.000000 -0.000003 0.000086 0.000005 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547015314 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-02 3.39D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.50D-05 1.59D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.55D-07 8.29D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.40D-10 2.29D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.70D-13 8.00D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.07D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 386 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 0.000182522 -0.000010016 -0.000043491 2 6 0.000222729 0.000008218 0.000004621 3 1 0.000020376 0.000000648 0.000002833 4 1 0.000012994 -0.000000444 -0.000004511 5 6 0.000019415 -0.000013612 -0.000128849 6 1 0.000025720 0.000010174 -0.000028175 7 1 -0.000024946 0.000004141 -0.000028960 8 6 0.000090381 0.000001868 -0.000088894 9 1 0.000011602 0.000003347 -0.000009111 10 1 0.000004887 -0.000004014 -0.000007673 11 6 -0.000122790 0.000002548 0.000098875 12 6 -0.000295123 0.000000643 -0.000072528 13 6 -0.000135139 -0.000001085 0.000086631 14 1 -0.000007341 -0.000003289 0.000017639 15 1 -0.000034374 -0.000000372 -0.000015587 16 1 -0.000012123 0.000001177 -0.000011327 17 1 -0.000008744 0.000002496 0.000014796 18 8 -0.000312432 -0.000005779 0.000020136 19 8 -0.000334834 0.000000935 -0.000004885 20 6 0.000297036 0.000009190 0.000063597 21 1 0.000027851 -0.000001450 0.000014795 22 6 0.000340762 -0.000010944 0.000092854 23 1 0.000031571 0.000005622 0.000027213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340762 RMS 0.000100561 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 = 0.000000006 at pt 128 Maximum DWI gradient std dev = 0.027711563 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26345 NET REACTION COORDINATE UP TO THIS POINT = 12.38450 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.833312 1.428857 0.320203 2 6 0 1.840872 -1.428700 0.325532 3 1 0 1.861130 -2.516765 0.314836 4 1 0 1.845613 2.516975 0.304060 5 6 0 1.063036 -0.779909 1.445335 6 1 0 0.028913 -1.143663 1.389084 7 1 0 1.449407 -1.161825 2.400298 8 6 0 1.073711 0.780163 1.452480 9 1 0 0.043477 1.157389 1.426496 10 1 0 1.490266 1.148864 2.400151 11 6 0 -1.375917 0.665202 -1.236861 12 6 0 -2.803338 -0.000030 0.317323 13 6 0 -1.377816 -0.664810 -1.238912 14 1 0 -0.883325 1.390278 -1.862716 15 1 0 -2.844312 -0.001451 1.408218 16 1 0 -3.817090 0.001751 -0.121403 17 1 0 -0.887006 -1.389487 -1.866640 18 8 0 -2.089403 1.146992 -0.141429 19 8 0 -2.092307 -1.147703 -0.144407 20 6 0 2.475067 0.733145 -0.628717 21 1 0 3.010709 1.250457 -1.420809 22 6 0 2.481775 -0.733141 -0.624096 23 1 0 3.026066 -1.250498 -1.410261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857571 0.000000 3 H 3.945724 1.088307 0.000000 4 H 1.088307 3.945736 5.033776 0.000000 5 C 2.595745 1.509939 2.220732 3.575525 0.000000 6 H 3.319069 2.120279 2.529118 4.228232 1.097676 7 H 3.344520 2.128173 2.520820 4.252618 1.098680 8 C 1.509916 2.595693 3.575472 2.220634 1.560125 9 H 2.121576 3.336256 4.247241 2.521117 2.189287 10 H 2.126561 3.327282 4.233547 2.528160 2.194166 11 C 3.647844 4.144059 4.796994 4.022655 3.902693 12 C 4.851830 4.858997 5.300115 5.286609 4.102374 13 C 4.138312 3.659367 4.041613 4.784874 3.629902 14 H 3.485217 4.489578 5.247738 3.662167 4.409221 15 H 5.010961 5.015994 5.446419 5.436638 3.984313 16 H 5.844543 5.853074 6.226990 6.210763 5.184717 17 H 4.486142 3.499782 3.685355 5.238281 3.891456 18 O 3.959829 4.722213 5.407217 4.190426 4.021025 19 O 4.718581 3.971108 4.208907 5.397981 3.552288 20 C 1.340266 2.446705 3.439350 2.109108 2.929992 21 H 2.109316 3.405305 4.304179 2.436533 4.016291 22 C 2.446720 1.340280 2.109054 3.439393 2.509492 23 H 3.405306 2.109365 2.436487 4.304209 3.497051 6 7 8 9 10 6 H 0.000000 7 H 1.743757 0.000000 8 C 2.190144 2.193360 0.000000 9 H 2.301402 2.881611 1.097431 0.000000 10 H 2.900602 2.311051 1.098881 1.743925 0.000000 11 C 3.484412 4.954736 3.639567 3.057842 4.655834 12 C 3.237007 4.875899 4.114462 3.267146 4.908479 13 C 3.019031 4.635091 3.916826 3.527731 4.975751 14 H 4.222231 5.488912 3.897788 3.425217 4.885105 15 H 3.091996 4.557051 3.995471 3.111683 4.593009 16 H 4.287806 5.953896 5.196438 4.316882 5.986830 17 H 3.391028 4.870053 4.423612 4.265808 5.504557 18 O 3.475173 4.930942 3.560955 2.647201 4.390178 19 O 2.617477 4.361131 4.036135 3.513227 4.958209 20 C 3.684779 3.717233 2.509460 3.211933 3.211962 21 H 4.745356 4.780965 3.496988 4.113425 4.113612 22 C 3.199679 3.224362 2.930000 3.704635 3.697445 23 H 4.102520 4.124813 4.016287 4.768747 4.757611 11 12 13 14 15 11 C 0.000000 12 C 2.212590 0.000000 13 C 1.330015 2.212671 0.000000 14 H 1.077068 3.220556 2.203869 0.000000 15 H 3.097912 1.091665 3.098057 4.059728 0.000000 16 H 2.764732 1.104616 2.764632 3.683362 1.812746 17 H 2.203951 3.220654 1.077076 2.779770 4.059851 18 O 1.393254 1.426820 2.234603 2.115807 2.071283 19 O 2.234568 1.426854 1.393422 3.294779 2.071244 20 C 3.899299 5.412403 4.143830 3.637771 5.743216 21 H 4.429316 6.195802 4.791710 3.921521 6.622080 22 C 4.148810 5.418130 3.908850 4.167371 5.747423 23 H 4.803897 6.207267 4.445961 4.739383 6.630632 16 17 18 19 20 16 H 0.000000 17 H 3.683312 0.000000 18 O 2.072892 3.294819 0.000000 19 O 2.072836 2.115963 2.294698 0.000000 20 C 6.354805 4.164319 4.609025 4.963170 0.000000 21 H 7.061626 4.728662 5.259150 5.781102 1.087168 22 C 6.361483 3.650121 4.966239 4.617812 1.466308 23 H 7.075173 3.942046 5.790157 5.273585 2.202101 21 22 23 21 H 0.000000 22 C 2.202086 0.000000 23 H 2.501024 1.087183 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8174530 0.7025654 0.6737907 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.6665579831 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.37D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000262 0.000012 -0.000168 Rot= 1.000000 -0.000006 0.000084 0.000008 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547076831 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-02 3.38D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.49D-05 1.59D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.55D-07 8.39D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.40D-10 2.29D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.71D-13 8.04D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.09D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 386 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 0.000143374 -0.000010616 -0.000058759 2 6 0.000210779 0.000006858 0.000025568 3 1 0.000020805 0.000001643 0.000005596 4 1 0.000008351 -0.000001430 -0.000007248 5 6 -0.000016932 -0.000020825 -0.000128371 6 1 0.000040667 0.000018878 -0.000032236 7 1 -0.000038529 0.000008623 -0.000046078 8 6 0.000103518 -0.000001480 -0.000060514 9 1 0.000013684 0.000004746 -0.000000127 10 1 0.000012669 -0.000007525 -0.000006902 11 6 -0.000103097 0.000003244 0.000095907 12 6 -0.000261237 0.000001013 -0.000065022 13 6 -0.000123779 0.000000257 0.000074544 14 1 -0.000006363 -0.000003680 0.000017749 15 1 -0.000030425 -0.000000625 -0.000015260 16 1 -0.000009387 0.000002031 -0.000009583 17 1 -0.000008630 0.000002269 0.000012669 18 8 -0.000267363 -0.000007571 0.000029267 19 8 -0.000304501 -0.000000299 -0.000014544 20 6 0.000245664 0.000006684 0.000045894 21 1 0.000022372 -0.000000433 0.000009527 22 6 0.000320397 -0.000009950 0.000096158 23 1 0.000027964 0.000008188 0.000031765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320397 RMS 0.000090574 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 = 0.000000029 at pt 7 Maximum DWI gradient std dev = 0.050035811 at pt 72 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 = 0.26320 NET REACTION COORDINATE UP TO THIS POINT = 12.64770 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839132 1.428888 0.317251 2 6 0 1.852522 -1.428683 0.327177 3 1 0 1.875926 -2.516712 0.318856 4 1 0 1.848429 2.517008 0.298873 5 6 0 1.061342 -0.779635 1.437520 6 1 0 0.026200 -1.137946 1.364458 7 1 0 1.430810 -1.166308 2.397230 8 6 0 1.080225 0.780304 1.450105 9 1 0 0.051710 1.162505 1.430654 10 1 0 1.503324 1.143772 2.397064 11 6 0 -1.380721 0.665368 -1.232114 12 6 0 -2.816459 -0.000019 0.314279 13 6 0 -1.384048 -0.664651 -1.235717 14 1 0 -0.884329 1.390547 -1.854870 15 1 0 -2.862907 -0.002490 1.404944 16 1 0 -3.827977 0.003097 -0.129552 17 1 0 -0.890782 -1.389149 -1.861763 18 8 0 -2.099123 1.146745 -0.139821 19 8 0 -2.104183 -1.147930 -0.145028 20 6 0 2.486900 0.732989 -0.627437 21 1 0 3.023851 1.250129 -1.418745 22 6 0 2.498789 -0.733296 -0.618949 23 1 0 3.051077 -1.250721 -1.399482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857620 0.000000 3 H 3.945772 1.088312 0.000000 4 H 1.088314 3.945794 5.033834 0.000000 5 C 2.595677 1.509997 2.220899 3.575455 0.000000 6 H 3.312401 2.120362 2.532936 4.220743 1.097836 7 H 3.350833 2.128802 2.518205 4.259615 1.098665 8 C 1.509954 2.595579 3.575357 2.220724 1.560104 9 H 2.122617 3.342879 4.254468 2.518691 2.188907 10 H 2.125954 3.320225 4.225745 2.531261 2.194440 11 C 3.653894 4.155755 4.810082 4.024910 3.895979 12 C 4.869939 4.882687 5.324682 5.300645 4.111789 13 C 4.145299 3.674476 4.058850 4.788196 3.624824 14 H 3.483794 4.494413 5.254595 3.657252 4.397176 15 H 5.033993 5.042904 5.473339 5.456001 4.000593 16 H 5.860771 5.875939 6.251801 6.222932 5.193633 17 H 4.487969 3.509806 3.698807 5.237335 3.881696 18 O 3.974716 4.739875 5.425156 4.201576 4.023367 19 O 4.733225 3.994661 4.234386 5.408507 3.558180 20 C 1.340266 2.446743 3.439377 2.109127 2.929897 21 H 2.109312 3.405333 4.304194 2.436557 4.016172 22 C 2.446765 1.340291 2.109031 3.439453 2.509476 23 H 3.405332 2.109397 2.436472 4.304248 3.497077 6 7 8 9 10 6 H 0.000000 7 H 1.743660 0.000000 8 C 2.190430 2.193001 0.000000 9 H 2.301545 2.873945 1.097406 0.000000 10 H 2.907646 2.311218 1.099024 1.743985 0.000000 11 C 3.460283 4.942862 3.641945 3.064203 4.660206 12 C 3.237045 4.872187 4.133176 3.290007 4.930190 13 C 2.995617 4.623136 3.920992 3.536868 4.980403 14 H 4.193616 5.475192 3.892908 3.423864 4.882697 15 H 3.104487 4.557972 4.020335 3.138928 4.621925 16 H 4.288208 5.950376 5.214385 4.339406 6.008968 17 H 3.363400 4.855766 4.422653 4.270742 5.503184 18 O 3.464053 4.924151 3.573569 2.663217 4.406066 19 O 2.610973 4.354261 4.050060 3.531113 4.972749 20 C 3.677375 3.724415 2.509413 3.217199 3.206832 21 H 4.736564 4.789428 3.496959 4.118298 4.108980 22 C 3.195519 3.228841 2.929896 3.712564 3.689264 23 H 4.099020 4.128851 4.016151 4.778026 4.747936 11 12 13 14 15 11 C 0.000000 12 C 2.212559 0.000000 13 C 1.330028 2.212696 0.000000 14 H 1.077086 3.220560 2.203839 0.000000 15 H 3.097901 1.091656 3.098157 4.059767 0.000000 16 H 2.764653 1.104611 2.764467 3.683314 1.812752 17 H 2.203982 3.220725 1.077099 2.779712 4.059985 18 O 1.393173 1.426830 2.234608 2.115788 2.071329 19 O 2.234548 1.426884 1.393469 3.294763 2.071258 20 C 3.915188 5.435967 4.160245 3.647487 5.769916 21 H 4.447137 6.218960 4.809309 3.934945 6.648022 22 C 4.169271 5.446142 3.932116 4.181351 5.777370 23 H 4.831174 6.239327 4.476676 4.761418 6.663189 16 17 18 19 20 16 H 0.000000 17 H 3.683207 0.000000 18 O 2.072914 3.294834 0.000000 19 O 2.072816 2.116059 2.294686 0.000000 20 C 6.376386 4.175615 4.630396 4.984838 0.000000 21 H 7.082701 4.741983 5.281212 5.802566 1.087161 22 C 6.388250 3.669321 4.990481 4.645844 1.466358 23 H 7.106769 3.971286 5.818861 5.306687 2.202148 21 22 23 21 H 0.000000 22 C 2.202121 0.000000 23 H 2.501073 1.087190 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8229103 0.6978092 0.6686875 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.0558591795 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.39D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000250 0.000022 -0.000164 Rot= 1.000000 -0.000014 0.000078 0.000016 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547134182 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-02 3.36D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.48D-05 1.59D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.56D-07 8.47D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.42D-10 2.29D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.72D-13 8.09D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.13D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 386 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 0.000089617 -0.000009403 -0.000079230 2 6 0.000207550 0.000002312 0.000070228 3 1 0.000023540 0.000005056 0.000010900 4 1 0.000001665 -0.000004965 -0.000011987 5 6 -0.000079595 -0.000036096 -0.000125684 6 1 0.000081710 0.000040309 -0.000039497 7 1 -0.000067188 0.000022794 -0.000089252 8 6 0.000131592 -0.000003546 -0.000005127 9 1 0.000034182 0.000000735 0.000015833 10 1 0.000020468 -0.000020635 -0.000020144 11 6 -0.000084239 0.000003825 0.000093062 12 6 -0.000229332 0.000001497 -0.000056907 13 6 -0.000120133 0.000003897 0.000054530 14 1 -0.000005068 -0.000004002 0.000017952 15 1 -0.000026556 -0.000001166 -0.000013905 16 1 -0.000007671 0.000003575 -0.000008048 17 1 -0.000009048 0.000001751 0.000008855 18 8 -0.000219529 -0.000010844 0.000045558 19 8 -0.000283832 -0.000002611 -0.000033437 20 6 0.000185004 -0.000002214 0.000017217 21 1 0.000015299 0.000000210 0.000001402 22 6 0.000316696 -0.000004009 0.000106764 23 1 0.000024869 0.000013529 0.000040917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316696 RMS 0.000085229 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 = 0.000000050 at pt 7 Maximum DWI gradient std dev = 0.111668231 at pt 75 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 = 0.26232 NET REACTION COORDINATE UP TO THIS POINT = 12.91002 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.841646 1.428891 0.312945 2 6 0 1.864734 -1.428637 0.330603 3 1 0 1.893252 -2.516575 0.326226 4 1 0 1.845810 2.516981 0.290744 5 6 0 1.056804 -0.779094 1.428630 6 1 0 0.020194 -1.128299 1.332020 7 1 0 1.402348 -1.173542 2.394063 8 6 0 1.089307 0.780422 1.450331 9 1 0 0.063709 1.170857 1.446199 10 1 0 1.527537 1.135044 2.394106 11 6 0 -1.384437 0.665685 -1.227600 12 6 0 -2.827496 -0.000017 0.311733 13 6 0 -1.390125 -0.664327 -1.233842 14 1 0 -0.884417 1.391089 -1.847200 15 1 0 -2.878439 -0.004270 1.402184 16 1 0 -3.837156 0.005326 -0.136277 17 1 0 -0.895461 -1.388534 -1.859159 18 8 0 -2.106493 1.146336 -0.137554 19 8 0 -2.115101 -1.148298 -0.146561 20 6 0 2.494755 0.732671 -0.627833 21 1 0 3.030011 1.249485 -1.420508 22 6 0 2.515270 -0.733527 -0.612834 23 1 0 3.076999 -1.251030 -1.386564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857676 0.000000 3 H 3.945826 1.088320 0.000000 4 H 1.088324 3.945865 5.033904 0.000000 5 C 2.595366 1.510073 2.221211 3.575112 0.000000 6 H 3.300821 2.120228 2.539149 4.207754 1.098106 7 H 3.361055 2.129963 2.514095 4.270898 1.098659 8 C 1.510024 2.595192 3.574931 2.220940 1.560006 9 H 2.124125 3.353449 4.265996 2.514560 2.188345 10 H 2.125145 3.308203 4.212386 2.536765 2.194916 11 C 3.655595 4.167889 4.825391 4.020841 3.886206 12 C 4.882896 4.904930 5.349648 5.308061 4.116091 13 C 4.149513 3.691310 4.079852 4.787103 3.617926 14 H 3.478372 4.500168 5.263939 3.645899 4.382818 15 H 5.051692 5.067031 5.498945 5.469052 4.010884 16 H 5.871723 5.897947 6.277855 6.227910 5.197604 17 H 4.488616 3.523541 3.718239 5.233516 3.871990 18 O 3.983791 4.756081 5.443342 4.205093 4.020779 19 O 4.744354 4.018130 4.261760 5.414270 3.560691 20 C 1.340274 2.446790 3.439424 2.109187 2.929535 21 H 2.109325 3.405377 4.304243 2.436649 4.015751 22 C 2.446811 1.340317 2.109028 3.439539 2.509337 23 H 3.405349 2.109453 2.436496 4.304310 3.497031 6 7 8 9 10 6 H 0.000000 7 H 1.743655 0.000000 8 C 2.190939 2.192396 0.000000 9 H 2.302400 2.861225 1.097409 0.000000 10 H 2.919388 2.311977 1.099324 1.744306 0.000000 11 C 3.426809 4.925989 3.647449 3.082455 4.670829 12 C 3.228520 4.858481 4.152931 3.319191 4.958927 13 C 2.964443 4.606398 3.929334 3.558674 4.991242 14 H 4.156089 5.458474 3.891299 3.434228 4.885873 15 H 3.109733 4.547105 4.044881 3.168453 4.657743 16 H 4.280204 5.936729 5.233367 4.368002 6.038131 17 H 3.330131 4.839013 4.426781 4.289042 5.507234 18 O 3.443314 4.909470 3.587257 2.686755 4.428951 19 O 2.597323 4.339108 4.066725 3.558451 4.993741 20 C 3.664381 3.736155 2.509249 3.225462 3.198363 21 H 4.721150 4.803259 3.496865 4.125911 4.101438 22 C 3.188057 3.236300 2.929515 3.725110 3.675440 23 H 4.092654 4.135650 4.015680 4.792703 4.731558 11 12 13 14 15 11 C 0.000000 12 C 2.212493 0.000000 13 C 1.330039 2.212724 0.000000 14 H 1.077096 3.220516 2.203788 0.000000 15 H 3.097845 1.091648 3.098288 4.059759 0.000000 16 H 2.764578 1.104606 2.764244 3.683241 1.812758 17 H 2.204037 3.220793 1.077120 2.779670 4.060141 18 O 1.393051 1.426826 2.234622 2.115718 2.071373 19 O 2.234513 1.426916 1.393556 3.294729 2.071254 20 C 3.925855 5.453987 4.172667 3.652283 5.790964 21 H 4.457060 6.234765 4.820282 3.940160 6.667028 22 C 4.188490 5.471564 3.955066 4.194702 5.803810 23 H 4.858341 6.269953 4.508075 4.783910 6.693188 16 17 18 19 20 16 H 0.000000 17 H 3.683034 0.000000 18 O 2.072945 3.294858 0.000000 19 O 2.072782 2.116182 2.294668 0.000000 20 C 6.392477 4.184405 4.645749 5.002044 0.000000 21 H 7.096137 4.749830 5.295307 5.817600 1.087165 22 C 6.412981 3.689911 5.012033 4.672235 1.466418 23 H 7.137730 4.002836 5.846023 5.339107 2.202215 21 22 23 21 H 0.000000 22 C 2.202187 0.000000 23 H 2.501186 1.087201 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8276359 0.6937726 0.6643877 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.5398557067 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.42D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000221 0.000036 -0.000141 Rot= 1.000000 -0.000028 0.000062 0.000027 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547193826 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-02 3.33D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.48D-05 1.59D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.57D-07 8.50D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-10 2.30D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.75D-13 8.10D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.17D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 386 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 0.000009110 -0.000003319 -0.000095859 2 6 0.000215886 -0.000006473 0.000146969 3 1 0.000029803 0.000013654 0.000019360 4 1 -0.000008392 -0.000013884 -0.000018838 5 6 -0.000184017 -0.000058708 -0.000115381 6 1 0.000165056 0.000083253 -0.000048489 7 1 -0.000116417 0.000054451 -0.000173037 8 6 0.000174164 0.000006944 0.000098678 9 1 0.000106720 -0.000021164 0.000041028 10 1 0.000016521 -0.000056678 -0.000077737 11 6 -0.000067010 0.000003736 0.000090479 12 6 -0.000202337 0.000001431 -0.000048520 13 6 -0.000127963 0.000011757 0.000023465 14 1 -0.000002934 -0.000003762 0.000018076 15 1 -0.000023115 -0.000002421 -0.000011089 16 1 -0.000007492 0.000005906 -0.000007066 17 1 -0.000010429 0.000001585 0.000003264 18 8 -0.000168098 -0.000017007 0.000071871 19 8 -0.000279470 -0.000006385 -0.000064868 20 6 0.000114615 -0.000024316 -0.000028381 21 1 0.000003330 -0.000003123 -0.000006591 22 6 0.000338257 0.000012637 0.000128188 23 1 0.000024213 0.000021884 0.000054479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338257 RMS 0.000094517 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 = 0.000000123 at pt 11 Maximum DWI gradient std dev = 0.217553399 at pt 78 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 13.17132 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.840591 1.428829 0.307768 2 6 0 1.876487 -1.428538 0.335721 3 1 0 1.911688 -2.516289 0.336616 4 1 0 1.837817 2.516811 0.280429 5 6 0 1.049984 -0.778175 1.419431 6 1 0 0.011983 -1.114945 1.294526 7 1 0 1.366378 -1.182564 2.390658 8 6 0 1.100558 0.780342 1.453333 9 1 0 0.079230 1.181422 1.472502 10 1 0 1.561464 1.122779 2.391284 11 6 0 -1.386914 0.666142 -1.223882 12 6 0 -2.835496 -0.000033 0.309905 13 6 0 -1.395750 -0.663839 -1.233711 14 1 0 -0.883787 1.391885 -1.840565 15 1 0 -2.889458 -0.006705 1.400192 16 1 0 -3.843888 0.008310 -0.140900 17 1 0 -0.900979 -1.387647 -1.859439 18 8 0 -2.110862 1.145779 -0.134837 19 8 0 -2.124194 -1.148773 -0.149024 20 6 0 2.497814 0.732170 -0.629864 21 1 0 3.028324 1.248443 -1.426103 22 6 0 2.529784 -0.733767 -0.606142 23 1 0 3.101599 -1.251263 -1.372460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857729 0.000000 3 H 3.945864 1.088321 0.000000 4 H 1.088330 3.945927 5.033956 0.000000 5 C 2.594556 1.510135 2.221725 3.574205 0.000000 6 H 3.284553 2.119911 2.547594 4.189477 1.098391 7 H 3.373824 2.131545 2.509038 4.284939 1.098598 8 C 1.510134 2.594277 3.573900 2.221391 1.559706 9 H 2.126078 3.366644 4.280327 2.509368 2.187510 10 H 2.124293 3.291474 4.193701 2.544682 2.195389 11 C 3.653003 4.179692 4.841879 4.010837 3.874485 12 C 4.889524 4.923827 5.372896 5.308034 4.115035 13 C 4.150822 3.708829 4.103248 4.781748 3.610243 14 H 3.469716 4.506674 5.275284 3.629214 4.367632 15 H 5.062363 5.086151 5.520888 5.474407 4.014317 16 H 5.876435 5.917296 6.303037 6.225100 5.196459 17 H 4.488377 3.540439 3.742671 5.227315 3.863768 18 O 3.986226 4.769432 5.460212 4.200504 4.013514 19 O 4.751022 4.039640 4.288856 5.414652 3.559888 20 C 1.340309 2.446847 3.439493 2.109307 2.928646 21 H 2.109397 3.405433 4.304330 2.436867 4.014732 22 C 2.446843 1.340377 2.109081 3.439635 2.508929 23 H 3.405319 2.109551 2.436621 4.304367 3.496797 6 7 8 9 10 6 H 0.000000 7 H 1.743692 0.000000 8 C 2.191422 2.191401 0.000000 9 H 2.304235 2.843974 1.097425 0.000000 10 H 2.934481 2.313583 1.099749 1.744882 0.000000 11 C 3.386969 4.905429 3.656233 3.112167 4.687310 12 C 3.212575 4.835665 4.172402 3.353073 4.992604 13 C 2.928684 4.586336 3.941753 3.592234 5.007764 14 H 4.112833 5.440062 3.893760 3.456603 4.894916 15 H 3.107687 4.525020 4.067246 3.198435 4.697733 16 H 4.264961 5.913869 5.252158 4.401150 6.072218 17 H 3.294747 4.821440 4.436302 4.320041 5.516747 18 O 3.414736 4.887791 3.601256 2.716857 4.457330 19 O 2.578416 4.316852 4.085102 3.593637 5.019679 20 C 3.646158 3.750988 2.508855 3.235942 3.186952 21 H 4.699547 4.820739 3.496648 4.135644 4.091444 22 C 3.177603 3.245881 2.928592 3.740845 3.656360 23 H 4.083764 4.144487 4.014560 4.811079 4.708913 11 12 13 14 15 11 C 0.000000 12 C 2.212393 0.000000 13 C 1.330047 2.212749 0.000000 14 H 1.077097 3.220423 2.203720 0.000000 15 H 3.097762 1.091642 3.098456 4.059714 0.000000 16 H 2.764474 1.104604 2.763947 3.683116 1.812768 17 H 2.204112 3.220850 1.077140 2.779649 4.060325 18 O 1.392901 1.426806 2.234643 2.115606 2.071411 19 O 2.234461 1.426944 1.393677 3.294672 2.071235 20 C 3.930436 5.464749 4.180109 3.651882 5.804288 21 H 4.458059 6.241538 4.823512 3.936618 6.677086 22 C 4.204981 5.492152 3.975996 4.206502 5.824274 23 H 4.883161 6.296429 4.537672 4.805066 6.717833 16 17 18 19 20 16 H 0.000000 17 H 3.682769 0.000000 18 O 2.072982 3.294892 0.000000 19 O 2.072741 2.116326 2.294634 0.000000 20 C 6.401582 4.190140 4.653603 5.013194 0.000000 21 H 7.100491 4.751438 5.299919 5.824604 1.087186 22 C 6.433570 3.710585 5.028957 4.694751 1.466477 23 H 7.165407 4.034400 5.869180 5.368073 2.202274 21 22 23 21 H 0.000000 22 C 2.202279 0.000000 23 H 2.501355 1.087206 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8312128 0.6907346 0.6612173 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.1596969031 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.50D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000185 0.000049 -0.000108 Rot= 1.000000 -0.000048 0.000042 0.000037 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547266369 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-02 3.28D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.49D-05 1.58D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D-07 8.45D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.48D-10 2.30D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D-13 8.12D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.22D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 385 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 -0.000089461 0.000005539 -0.000103305 2 6 0.000242705 -0.000013233 0.000232597 3 1 0.000039364 0.000024031 0.000029394 4 1 -0.000021465 -0.000025135 -0.000026105 5 6 -0.000302090 -0.000067375 -0.000113877 6 1 0.000245440 0.000129713 -0.000055856 7 1 -0.000165030 0.000086235 -0.000252959 8 6 0.000239014 0.000032550 0.000230329 9 1 0.000216754 -0.000055943 0.000068282 10 1 0.000001844 -0.000106456 -0.000168309 11 6 -0.000056701 0.000005634 0.000086668 12 6 -0.000181133 0.000000335 -0.000041312 13 6 -0.000149316 0.000022015 -0.000016812 14 1 -0.000000411 -0.000002512 0.000017702 15 1 -0.000020108 -0.000004745 -0.000008107 16 1 -0.000007962 0.000008487 -0.000006105 17 1 -0.000013656 0.000002622 -0.000002949 18 8 -0.000115050 -0.000026556 0.000102688 19 8 -0.000293142 -0.000011930 -0.000107237 20 6 0.000038568 -0.000052341 -0.000083455 21 1 -0.000015121 -0.000011888 -0.000009979 22 6 0.000377466 0.000033026 0.000162943 23 1 0.000029492 0.000027927 0.000065764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377466 RMS 0.000120943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 13 Maximum DWI gradient std dev = 0.259925951 at pt 76 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26209 NET REACTION COORDINATE UP TO THIS POINT = 13.43341 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.837188 1.428682 0.302430 2 6 0 1.887325 -1.428368 0.341884 3 1 0 1.929952 -2.515816 0.348756 4 1 0 1.826462 2.516444 0.269296 5 6 0 1.042325 -0.776854 1.410584 6 1 0 0.003532 -1.099187 1.256015 7 1 0 1.327609 -1.191750 2.386817 8 6 0 1.113089 0.779929 1.458131 9 1 0 0.097266 1.192385 1.505039 10 1 0 1.600526 1.108120 2.388213 11 6 0 -1.388656 0.666685 -1.221079 12 6 0 -2.841076 -0.000064 0.308647 13 6 0 -1.401062 -0.663236 -1.235007 14 1 0 -0.882960 1.392835 -1.835170 15 1 0 -2.896801 -0.009519 1.398823 16 1 0 -3.848714 0.011724 -0.143777 17 1 0 -0.907173 -1.386573 -1.862006 18 8 0 -2.113003 1.145124 -0.131973 19 8 0 -2.131720 -1.149290 -0.152138 20 6 0 2.497379 0.731509 -0.632841 21 1 0 3.021133 1.247006 -1.434077 22 6 0 2.542217 -0.733940 -0.599273 23 1 0 3.124028 -1.251270 -1.358139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857762 0.000000 3 H 3.945861 1.088305 0.000000 4 H 1.088319 3.945949 5.033951 0.000000 5 C 2.593107 1.510171 2.222465 3.572564 0.000000 6 H 3.265233 2.119592 2.557548 4.167670 1.098582 7 H 3.386888 2.133313 2.503929 4.299239 1.098434 8 C 1.510247 2.592687 3.572102 2.222096 1.559115 9 H 2.128247 3.380175 4.294937 2.504059 2.186311 10 H 2.123502 3.271619 4.171429 2.554257 2.195558 11 C 3.647985 4.190961 4.858586 3.997475 3.862528 12 C 4.891576 4.939527 5.393823 5.302855 4.110775 13 C 4.150434 3.726325 4.127471 4.773909 3.603082 14 H 3.459744 4.513671 5.287680 3.610020 4.353066 15 H 5.067658 5.100795 5.539107 5.474078 4.013185 16 H 5.876764 5.933959 6.326454 6.217062 5.192316 17 H 4.487980 3.559227 3.769873 5.220033 3.857738 18 O 3.984109 4.780170 5.475315 4.190575 4.003695 19 O 4.754451 4.058899 4.314565 5.411322 3.557438 20 C 1.340386 2.446901 3.439568 2.109496 2.927102 21 H 2.109546 3.405464 4.304417 2.437250 4.012952 22 C 2.446849 1.340481 2.109196 3.439726 2.508195 23 H 3.405230 2.109710 2.436880 4.304404 3.496339 6 7 8 9 10 6 H 0.000000 7 H 1.743692 0.000000 8 C 2.191585 2.189977 0.000000 9 H 2.306968 2.824071 1.097368 0.000000 10 H 2.950333 2.316007 1.100162 1.745533 0.000000 11 C 3.345517 4.883523 3.667386 3.148975 4.707129 12 C 3.193332 4.807997 4.191076 3.389268 5.027971 13 C 2.892772 4.565368 3.956851 3.632653 5.027420 14 H 4.068349 5.421427 3.899448 3.486835 4.907721 15 H 3.101564 4.496603 4.087293 3.228048 4.738561 16 H 4.246567 5.886133 5.270268 4.436587 6.107967 17 H 3.260986 4.804655 4.449551 4.358545 5.529594 18 O 3.382774 4.862417 3.615171 2.750878 4.488096 19 O 2.558262 4.291276 4.104100 3.632912 5.047667 20 C 3.624707 3.766381 2.508140 3.247073 3.173791 21 H 4.674092 4.838883 3.496235 4.146129 4.080112 22 C 3.165505 3.256009 2.926964 3.757212 3.633874 23 H 4.073626 4.153957 4.012608 4.830169 4.682193 11 12 13 14 15 11 C 0.000000 12 C 2.212270 0.000000 13 C 1.330053 2.212760 0.000000 14 H 1.077093 3.220300 2.203645 0.000000 15 H 3.097683 1.091640 3.098652 4.059662 0.000000 16 H 2.764315 1.104608 2.763576 3.682929 1.812788 17 H 2.204197 3.220889 1.077158 2.779643 4.060530 18 O 1.392743 1.426777 2.234662 2.115477 2.071444 19 O 2.234400 1.426965 1.393813 3.294600 2.071209 20 C 3.930839 5.469982 4.183988 3.648238 5.811537 21 H 4.452907 6.241616 4.821252 3.927351 6.680279 22 C 4.219023 5.508424 3.994822 4.216924 5.839528 23 H 4.905269 6.318715 4.564798 4.824397 6.737445 16 17 18 19 20 16 H 0.000000 17 H 3.682419 0.000000 18 O 2.073024 3.294925 0.000000 19 O 2.072701 2.116475 2.294579 0.000000 20 C 6.405479 4.193816 4.655917 5.019665 0.000000 21 H 7.098281 4.748732 5.297660 5.825590 1.087214 22 C 6.450386 3.730779 5.041857 4.713611 1.466519 23 H 7.189503 4.064821 5.888351 5.393304 2.202308 21 22 23 21 H 0.000000 22 C 2.202364 0.000000 23 H 2.501548 1.087204 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8338796 0.6884451 0.6589214 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.8877970201 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.62D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000167 0.000056 -0.000082 Rot= 1.000000 -0.000062 0.000024 0.000043 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547359422 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-02 3.21D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.51D-05 1.54D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.62D-07 8.32D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.53D-10 2.29D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.83D-13 8.11D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.25D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 384 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 -0.000178993 0.000009977 -0.000113597 2 6 0.000285340 -0.000013262 0.000302814 3 1 0.000049715 0.000030623 0.000039581 4 1 -0.000035212 -0.000032880 -0.000032645 5 6 -0.000387157 -0.000049641 -0.000136295 6 1 0.000276912 0.000153231 -0.000060296 7 1 -0.000192391 0.000098531 -0.000285664 8 6 0.000332331 0.000050920 0.000341339 9 1 0.000299627 -0.000078570 0.000090854 10 1 -0.000003171 -0.000143070 -0.000234393 11 6 -0.000055594 0.000009900 0.000079551 12 6 -0.000163593 -0.000001427 -0.000035529 13 6 -0.000181785 0.000032081 -0.000062208 14 1 0.000001108 -0.000000806 0.000016934 15 1 -0.000017097 -0.000007475 -0.000006489 16 1 -0.000007905 0.000011139 -0.000004503 17 1 -0.000019020 0.000004591 -0.000008973 18 8 -0.000066031 -0.000037352 0.000130748 19 8 -0.000316865 -0.000017613 -0.000156653 20 6 -0.000039696 -0.000073227 -0.000133333 21 1 -0.000035150 -0.000020863 -0.000011799 22 6 0.000416275 0.000045517 0.000207591 23 1 0.000038352 0.000029676 0.000072968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416275 RMS 0.000148251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000487 at pt 11 Maximum DWI gradient std dev = 0.235169190 at pt 55 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26300 NET REACTION COORDINATE UP TO THIS POINT = 13.69641 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.832472 1.428437 0.297207 2 6 0 1.897441 -1.428125 0.348675 3 1 0 1.947830 -2.515154 0.361900 4 1 0 1.813139 2.515851 0.257937 5 6 0 1.034825 -0.775171 1.402358 6 1 0 -0.004008 -1.082149 1.218750 7 1 0 1.289013 -1.200206 2.382569 8 6 0 1.126454 0.779170 1.463893 9 1 0 0.117217 1.202833 1.540659 10 1 0 1.641968 1.091959 2.384536 11 6 0 -1.390169 0.667297 -1.219024 12 6 0 -2.845195 -0.000107 0.307742 13 6 0 -1.406376 -0.662536 -1.237335 14 1 0 -0.882287 1.393891 -1.830769 15 1 0 -2.901786 -0.012570 1.397844 16 1 0 -3.852446 0.015408 -0.145452 17 1 0 -0.914052 -1.385346 -1.866197 18 8 0 -2.113853 1.144406 -0.129101 19 8 0 -2.138359 -1.149815 -0.155740 20 6 0 2.494801 0.730701 -0.636297 21 1 0 3.010528 1.245185 -1.443406 22 6 0 2.553197 -0.734025 -0.592326 23 1 0 3.144730 -1.251017 -1.343869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857764 0.000000 3 H 3.945807 1.088276 0.000000 4 H 1.088295 3.945920 5.033881 0.000000 5 C 2.591039 1.510200 2.223437 3.570195 0.000000 6 H 3.244217 2.119490 2.568533 4.143765 1.098691 7 H 3.399095 2.135148 2.499246 4.312522 1.098217 8 C 1.510353 2.590421 3.569539 2.223045 1.558254 9 H 2.130533 3.392929 4.308601 2.499108 2.184864 10 H 2.122840 3.249741 4.146790 2.564993 2.195329 11 C 3.641937 4.202006 4.875402 3.982430 3.851357 12 C 4.890952 4.953131 5.413084 5.294582 4.105296 13 C 4.149352 3.743897 4.152161 4.764794 3.597239 14 H 3.449549 4.521133 5.300754 3.589820 4.339730 15 H 5.069626 5.112449 5.554717 5.470176 4.009799 16 H 5.874597 5.948878 6.348570 6.205948 5.187113 17 H 4.487882 3.579383 3.798848 5.212375 3.854074 18 O 3.979434 4.789224 5.489146 4.177550 3.993033 19 O 4.756053 4.076712 4.339245 5.405791 3.554874 20 C 1.340501 2.446944 3.439643 2.109757 2.924943 21 H 2.109770 3.405452 4.304486 2.437806 4.010437 22 C 2.446825 1.340625 2.109369 3.439814 2.507172 23 H 3.405088 2.109929 2.437265 4.304441 3.495696 6 7 8 9 10 6 H 0.000000 7 H 1.743650 0.000000 8 C 2.191472 2.188223 0.000000 9 H 2.310729 2.802948 1.097244 0.000000 10 H 2.965643 2.319182 1.100534 1.746221 0.000000 11 C 3.305261 4.861796 3.680211 3.189806 4.728619 12 C 3.173814 4.778788 4.209270 3.426811 5.063626 13 C 2.859208 4.545099 3.973711 3.676709 5.048624 14 H 4.025136 5.403342 3.907393 3.521652 4.922582 15 H 3.094058 4.465754 4.105842 3.257604 4.779042 16 H 4.228020 5.856894 5.287984 4.473385 6.143971 17 H 3.230636 4.789549 4.465232 4.401006 5.544277 18 O 3.350477 4.835823 3.629135 2.787326 4.519658 19 O 2.539539 4.265259 4.123494 3.674282 5.076359 20 C 3.601621 3.780989 2.507094 3.258059 3.159630 21 H 4.646610 4.856093 3.495610 4.156643 4.068116 22 C 3.152854 3.265806 2.924618 3.772936 3.609192 23 H 4.063260 4.163245 4.009816 4.848476 4.652831 11 12 13 14 15 11 C 0.000000 12 C 2.212136 0.000000 13 C 1.330058 2.212753 0.000000 14 H 1.077086 3.220166 2.203571 0.000000 15 H 3.097613 1.091641 3.098851 4.059612 0.000000 16 H 2.764114 1.104618 2.763164 3.682710 1.812816 17 H 2.204283 3.220902 1.077174 2.779645 4.060735 18 O 1.392583 1.426745 2.234670 2.115342 2.071471 19 O 2.234336 1.426975 1.393947 3.294522 2.071176 20 C 3.928941 5.471823 4.185874 3.642981 5.814923 21 H 4.444146 6.237528 4.815694 3.914866 6.679080 22 C 4.231618 5.521901 4.012402 4.226620 5.851335 23 H 4.925527 6.338122 4.590232 4.842466 6.753599 16 17 18 19 20 16 H 0.000000 17 H 3.682015 0.000000 18 O 2.073067 3.294946 0.000000 19 O 2.072665 2.116617 2.294506 0.000000 20 C 6.406256 4.196497 4.654900 5.023291 0.000000 21 H 7.092069 4.743498 5.291204 5.822813 1.087241 22 C 6.464798 3.750838 5.052172 4.730137 1.466549 23 H 7.211137 4.094457 5.904778 5.415988 2.202334 21 22 23 21 H 0.000000 22 C 2.202444 0.000000 23 H 2.501788 1.087202 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8359688 0.6865478 0.6571251 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.6758460487 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.78D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000171 0.000058 -0.000061 Rot= 1.000000 -0.000066 0.000004 0.000044 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547473449 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-02 3.11D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.55D-05 1.48D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.66D-07 8.12D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.58D-10 2.27D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.85D-13 8.00D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.23D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 384 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 -0.000250229 0.000010044 -0.000125104 2 6 0.000330011 -0.000010401 0.000358613 3 1 0.000058481 0.000034483 0.000049054 4 1 -0.000047853 -0.000038420 -0.000037794 5 6 -0.000423168 -0.000015971 -0.000161126 6 1 0.000271683 0.000158054 -0.000062842 7 1 -0.000199729 0.000097641 -0.000284596 8 6 0.000434501 0.000056114 0.000422962 9 1 0.000350146 -0.000087756 0.000107462 10 1 -0.000000955 -0.000163908 -0.000270751 11 6 -0.000063344 0.000014228 0.000067336 12 6 -0.000148289 -0.000003191 -0.000030493 13 6 -0.000219854 0.000042477 -0.000111211 14 1 0.000001060 0.000000646 0.000015803 15 1 -0.000013905 -0.000010072 -0.000005828 16 1 -0.000007435 0.000013647 -0.000002277 17 1 -0.000025418 0.000006596 -0.000015074 18 8 -0.000024435 -0.000048012 0.000152614 19 8 -0.000343585 -0.000022085 -0.000207961 20 6 -0.000114909 -0.000088164 -0.000173943 21 1 -0.000053413 -0.000028290 -0.000013893 22 6 0.000444512 0.000052325 0.000251003 23 1 0.000046131 0.000030016 0.000078046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444512 RMS 0.000169866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000552 at pt 13 Maximum DWI gradient std dev = 0.201871015 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26331 NET REACTION COORDINATE UP TO THIS POINT = 13.95971 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.826991 1.428087 0.292168 2 6 0 1.907093 -1.427802 0.355934 3 1 0 1.965429 -2.514295 0.375780 4 1 0 1.798506 2.515016 0.246527 5 6 0 1.027996 -0.773153 1.394901 6 1 0 -0.010181 -1.064489 1.183736 7 1 0 1.252041 -1.207571 2.378094 8 6 0 1.140503 0.778113 1.470195 9 1 0 0.138851 1.212515 1.577854 10 1 0 1.684589 1.074830 2.380065 11 6 0 -1.391753 0.667967 -1.217598 12 6 0 -2.848432 -0.000173 0.307063 13 6 0 -1.411930 -0.661744 -1.240501 14 1 0 -0.881976 1.395042 -1.827176 15 1 0 -2.905191 -0.015828 1.397120 16 1 0 -3.855585 0.019304 -0.146230 17 1 0 -0.921711 -1.383974 -1.871694 18 8 0 -2.113954 1.143626 -0.126262 19 8 0 -2.144571 -1.150342 -0.159784 20 6 0 2.490810 0.729744 -0.640035 21 1 0 2.997563 1.242964 -1.453644 22 6 0 2.563191 -0.734019 -0.585313 23 1 0 3.164141 -1.250511 -1.329695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857724 0.000000 3 H 3.945698 1.088238 0.000000 4 H 1.088260 3.945831 5.033740 0.000000 5 C 2.588411 1.510242 2.224627 3.567142 0.000000 6 H 3.222271 2.119715 2.580265 4.118564 1.098763 7 H 3.410037 2.136990 2.495137 4.324333 1.097991 8 C 1.510457 2.587528 3.566258 2.224222 1.557162 9 H 2.132904 3.404562 4.320935 2.494674 2.183329 10 H 2.122353 3.226420 4.120418 2.576645 2.194699 11 C 3.635586 4.213150 4.892474 3.966485 3.841505 12 C 4.888735 4.965433 5.431279 5.284304 4.099705 13 C 4.148141 3.761829 4.177423 4.754992 3.593187 14 H 3.439653 4.529164 5.314475 3.569254 4.327915 15 H 5.069453 5.122090 5.568519 5.463863 4.005434 16 H 5.870991 5.962779 6.369915 6.192866 5.181934 17 H 4.488357 3.600886 3.829405 5.204667 3.852935 18 O 3.973292 4.797246 5.502162 4.162574 3.982439 19 O 4.756665 4.093767 4.363404 5.398870 3.553097 20 C 1.340649 2.446975 3.439723 2.110089 2.922240 21 H 2.110063 3.405391 4.304542 2.438531 4.007259 22 C 2.446767 1.340801 2.109598 3.439903 2.505914 23 H 3.404893 2.110201 2.437766 4.304490 3.494912 6 7 8 9 10 6 H 0.000000 7 H 1.743608 0.000000 8 C 2.191190 2.186244 0.000000 9 H 2.315661 2.781437 1.097088 0.000000 10 H 2.979956 2.323028 1.100879 1.746942 0.000000 11 C 3.267498 4.841104 3.694412 3.233239 4.751062 12 C 3.155470 4.749827 4.227317 3.465455 5.099142 13 C 2.829139 4.526466 3.991989 3.723022 5.070761 14 H 3.984333 5.386272 3.917101 3.559444 4.938692 15 H 3.086471 4.434539 4.123508 3.287504 4.818900 16 H 4.210765 5.827973 5.305612 4.511290 6.179792 17 H 3.204467 4.776716 4.482808 4.445890 5.560214 18 O 3.319295 4.809350 3.643318 2.825577 4.551410 19 O 2.523497 4.240409 4.143366 3.717055 5.105359 20 C 3.577760 3.794317 2.505741 3.268610 3.144850 21 H 4.618076 4.871774 3.494795 4.166910 4.055797 22 C 3.140221 3.274927 2.921592 3.787574 3.582924 23 H 4.053179 4.172010 4.006222 4.865462 4.621537 11 12 13 14 15 11 C 0.000000 12 C 2.211994 0.000000 13 C 1.330061 2.212729 0.000000 14 H 1.077078 3.220024 2.203499 0.000000 15 H 3.097551 1.091646 3.099045 4.059561 0.000000 16 H 2.763886 1.104632 2.762735 3.682470 1.812847 17 H 2.204368 3.220892 1.077189 2.779656 4.060931 18 O 1.392422 1.426711 2.234664 2.115204 2.071493 19 O 2.234268 1.426975 1.394074 3.294439 2.071139 20 C 3.925772 5.471497 4.186667 3.636979 5.815729 21 H 4.433106 6.230660 4.808010 3.900446 6.674871 22 C 4.243457 5.533582 4.029402 4.236071 5.860805 23 H 4.944622 6.355577 4.614653 4.859784 6.767329 16 17 18 19 20 16 H 0.000000 17 H 3.681580 0.000000 18 O 2.073109 3.294956 0.000000 19 O 2.072637 2.116744 2.294417 0.000000 20 C 6.405100 4.198820 4.651786 5.025149 0.000000 21 H 7.083241 4.736694 5.281989 5.817519 1.087268 22 C 6.477729 3.771175 5.060826 4.745253 1.466573 23 H 7.231153 4.123804 5.919326 5.437016 2.202366 21 22 23 21 H 0.000000 22 C 2.202529 0.000000 23 H 2.502105 1.087202 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8376448 0.6848196 0.6555970 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.4909330753 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.98D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000189 0.000057 -0.000042 Rot= 1.000000 -0.000058 -0.000016 0.000042 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547604792 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-02 2.98D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.62D-05 1.50D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.71D-07 7.92D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.65D-10 2.24D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.88D-13 7.86D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.19D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 384 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 -0.000301508 0.000008055 -0.000130969 2 6 0.000366795 -0.000006343 0.000403905 3 1 0.000064785 0.000037460 0.000057162 4 1 -0.000058375 -0.000043364 -0.000041012 5 6 -0.000417016 0.000020028 -0.000169588 6 1 0.000251865 0.000158382 -0.000067629 7 1 -0.000193491 0.000091510 -0.000267487 8 6 0.000529823 0.000056218 0.000484404 9 1 0.000379117 -0.000094226 0.000114482 10 1 0.000001194 -0.000174361 -0.000290765 11 6 -0.000077395 0.000018398 0.000049793 12 6 -0.000134176 -0.000005334 -0.000025665 13 6 -0.000260169 0.000051242 -0.000160383 14 1 -0.000000298 0.000001907 0.000014001 15 1 -0.000010503 -0.000012409 -0.000005611 16 1 -0.000006793 0.000015752 0.000000435 17 1 -0.000032011 0.000008592 -0.000021134 18 8 0.000009326 -0.000057721 0.000167524 19 8 -0.000369112 -0.000025460 -0.000258094 20 6 -0.000182517 -0.000100424 -0.000205316 21 1 -0.000069304 -0.000034930 -0.000015404 22 6 0.000458553 0.000056945 0.000286188 23 1 0.000051209 0.000030081 0.000081162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529823 RMS 0.000186213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000569 at pt 11 Maximum DWI gradient std dev = 0.179322289 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26340 NET REACTION COORDINATE UP TO THIS POINT = 14.22311 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.821113 1.427640 0.287390 2 6 0 1.916481 -1.427390 0.363610 3 1 0 1.982896 -2.513225 0.390323 4 1 0 1.783041 2.513937 0.235229 5 6 0 1.022036 -0.770810 1.388250 6 1 0 -0.014886 -1.046396 1.151029 7 1 0 1.217108 -1.213790 2.373556 8 6 0 1.155114 0.776833 1.476806 9 1 0 0.161933 1.221307 1.615588 10 1 0 1.727558 1.057139 2.374785 11 6 0 -1.393563 0.668676 -1.216729 12 6 0 -2.851090 -0.000273 0.306554 13 6 0 -1.417872 -0.660875 -1.244412 14 1 0 -0.882142 1.396265 -1.824297 15 1 0 -2.907412 -0.019296 1.396586 16 1 0 -3.858392 0.023394 -0.146253 17 1 0 -0.930246 -1.382470 -1.878357 18 8 0 -2.113569 1.142772 -0.123465 19 8 0 -2.150617 -1.150882 -0.164252 20 6 0 2.485803 0.728632 -0.643946 21 1 0 2.982813 1.240324 -1.464534 22 6 0 2.572456 -0.733928 -0.578249 23 1 0 3.182504 -1.249763 -1.315656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857639 0.000000 3 H 3.945528 1.088193 0.000000 4 H 1.088215 3.945674 5.033524 0.000000 5 C 2.585266 1.510303 2.226010 3.563446 0.000000 6 H 3.199629 2.120228 2.592566 4.092335 1.098831 7 H 3.419659 2.138839 2.491621 4.334591 1.097777 8 C 1.510568 2.584083 3.562324 2.225609 1.555876 9 H 2.135313 3.414892 4.331734 2.490838 2.181740 10 H 2.122085 3.202093 4.092773 2.589024 2.193721 11 C 3.629399 4.224613 4.909947 3.950187 3.833165 12 C 4.885569 4.976912 5.448796 5.272714 4.094497 13 C 4.147208 3.780369 4.203426 4.744956 3.591120 14 H 3.430421 4.537869 5.328893 3.548807 4.317703 15 H 5.067828 5.130274 5.580981 5.455856 4.000675 16 H 5.866578 5.976111 6.390853 6.178519 5.177262 17 H 4.489672 3.623850 3.861594 5.197226 3.854381 18 O 3.966317 4.804610 5.514646 4.146362 3.972291 19 O 4.756826 4.110521 4.387420 5.391117 3.552526 20 C 1.340825 2.446983 3.439806 2.110483 2.919034 21 H 2.110419 3.405270 4.304586 2.439413 4.003458 22 C 2.446676 1.341004 2.109885 3.439993 2.504452 23 H 3.404648 2.110522 2.438394 4.304554 3.494013 6 7 8 9 10 6 H 0.000000 7 H 1.743675 0.000000 8 C 2.190707 2.184167 0.000000 9 H 2.321542 2.760002 1.096916 0.000000 10 H 2.993084 2.327591 1.101195 1.747717 0.000000 11 C 3.232414 4.821766 3.709795 3.278260 4.774021 12 C 3.138721 4.721796 4.245357 3.504874 5.134172 13 C 2.802701 4.509826 4.011519 3.770676 5.093515 14 H 3.946048 5.370401 3.928280 3.599098 4.955586 15 H 3.079275 4.403743 4.140576 3.317821 4.857832 16 H 4.195227 5.800066 5.323273 4.549956 6.215071 17 H 3.182453 4.766376 4.502047 4.492234 5.577171 18 O 3.289569 4.783504 3.657741 2.865028 4.582887 19 O 2.510424 4.217345 4.163774 3.760718 5.134424 20 C 3.553323 3.806299 2.504126 3.278505 3.129791 21 H 4.588732 4.885829 3.493821 4.176706 4.043463 22 C 3.127680 3.283351 2.917963 3.800854 3.555585 23 H 4.043415 4.180235 4.001906 4.880803 4.588902 11 12 13 14 15 11 C 0.000000 12 C 2.211848 0.000000 13 C 1.330061 2.212692 0.000000 14 H 1.077068 3.219876 2.203429 0.000000 15 H 3.097493 1.091652 3.099229 4.059509 0.000000 16 H 2.763638 1.104650 2.762302 3.682210 1.812882 17 H 2.204453 3.220861 1.077203 2.779678 4.061118 18 O 1.392265 1.426677 2.234649 2.115065 2.071508 19 O 2.234195 1.426963 1.394190 3.294349 2.071097 20 C 3.921881 5.469660 4.186880 3.630704 5.814631 21 H 4.420503 6.221757 4.798858 3.884794 6.668387 22 C 4.254910 5.544004 4.046212 4.245539 5.868528 23 H 4.962921 6.371582 4.638462 4.876631 6.779187 16 17 18 19 20 16 H 0.000000 17 H 3.681125 0.000000 18 O 2.073147 3.294958 0.000000 19 O 2.072618 2.116859 2.294316 0.000000 20 C 6.402646 4.201179 4.647218 5.025840 0.000000 21 H 7.072543 4.728882 5.270777 5.810396 1.087295 22 C 6.489682 3.792071 5.068300 4.759481 1.466597 23 H 7.250011 4.153186 5.932448 5.456894 2.202415 21 22 23 21 H 0.000000 22 C 2.202626 0.000000 23 H 2.502513 1.087205 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8390019 0.6831418 0.6542108 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.3158983284 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000207 0.000057 -0.000028 Rot= 1.000000 -0.000045 -0.000035 0.000038 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547748643 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.23D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-02 2.81D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.70D-05 1.52D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.76D-07 7.72D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.71D-10 2.20D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.90D-13 7.60D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.11D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 385 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 -0.000331050 0.000005041 -0.000127854 2 6 0.000392146 -0.000000447 0.000439722 3 1 0.000068841 0.000040232 0.000063551 4 1 -0.000065836 -0.000047546 -0.000041828 5 6 -0.000388302 0.000048683 -0.000162218 6 1 0.000235551 0.000157511 -0.000069005 7 1 -0.000180950 0.000085359 -0.000247526 8 6 0.000608900 0.000054203 0.000523981 9 1 0.000391499 -0.000097846 0.000113185 10 1 0.000001513 -0.000176291 -0.000297739 11 6 -0.000096900 0.000020827 0.000026946 12 6 -0.000120348 -0.000008219 -0.000020778 13 6 -0.000300705 0.000058117 -0.000207320 14 1 -0.000002264 0.000002950 0.000011804 15 1 -0.000007016 -0.000014514 -0.000005662 16 1 -0.000006000 0.000017416 0.000003447 17 1 -0.000038493 0.000010589 -0.000026853 18 8 0.000038245 -0.000067141 0.000176928 19 8 -0.000391634 -0.000028324 -0.000304535 20 6 -0.000238070 -0.000110588 -0.000226009 21 1 -0.000082303 -0.000040923 -0.000015479 22 6 0.000459456 0.000060862 0.000310972 23 1 0.000053720 0.000030048 0.000082270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608900 RMS 0.000197875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000558 at pt 11 Maximum DWI gradient std dev = 0.163623367 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26343 NET REACTION COORDINATE UP TO THIS POINT = 14.48655 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.815116 1.427110 0.282964 2 6 0 1.925736 -1.426870 0.371676 3 1 0 2.000329 -2.511925 0.405489 4 1 0 1.767131 2.512625 0.224218 5 6 0 1.017022 -0.768161 1.382410 6 1 0 -0.018108 -1.027980 1.120553 7 1 0 1.184352 -1.218899 2.369078 8 6 0 1.170180 0.775409 1.483596 9 1 0 0.186224 1.229204 1.653103 10 1 0 1.770254 1.039219 2.368795 11 6 0 -1.395713 0.669404 -1.216404 12 6 0 -2.853334 -0.000421 0.306181 13 6 0 -1.424347 -0.659946 -1.249063 14 1 0 -0.882865 1.397542 -1.822090 15 1 0 -2.908664 -0.023014 1.396203 16 1 0 -3.861004 0.027704 -0.145602 17 1 0 -0.939812 -1.380845 -1.886187 18 8 0 -2.112803 1.141818 -0.120687 19 8 0 -2.156676 -1.151451 -0.169170 20 6 0 2.480053 0.727367 -0.647930 21 1 0 2.966682 1.237264 -1.475859 22 6 0 2.581162 -0.733751 -0.571134 23 1 0 3.199992 -1.248774 -1.301766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857500 0.000000 3 H 3.945290 1.088142 0.000000 4 H 1.088162 3.945443 5.033224 0.000000 5 C 2.581657 1.510378 2.227551 3.559161 0.000000 6 H 3.176434 2.120957 2.605283 4.065265 1.098895 7 H 3.427987 2.140681 2.488658 4.343308 1.097577 8 C 1.510687 2.580168 3.557813 2.227174 1.554447 9 H 2.137695 3.423841 4.340918 2.487599 2.180130 10 H 2.122065 3.177145 4.064250 2.601950 2.192473 11 C 3.623761 4.236553 4.927930 3.934010 3.826450 12 C 4.881886 4.987841 5.465854 5.260305 4.089908 13 C 4.146930 3.799740 4.230340 4.735112 3.591190 14 H 3.422168 4.547324 5.344048 3.528919 4.309137 15 H 5.065201 5.137304 5.592353 5.446657 3.995804 16 H 5.861770 5.989134 6.411603 6.163400 5.173332 17 H 4.492155 3.648483 3.895582 5.190420 3.858538 18 O 3.958898 4.811484 5.526713 4.129402 3.962717 19 O 4.756946 4.127282 4.411555 5.382979 3.553403 20 C 1.341023 2.446957 3.439889 2.110935 2.915363 21 H 2.110830 3.405079 4.304617 2.440437 3.999076 22 C 2.446554 1.341227 2.110229 3.440085 2.502810 23 H 3.404351 2.110890 2.439151 4.304630 3.493015 6 7 8 9 10 6 H 0.000000 7 H 1.743896 0.000000 8 C 2.189987 2.182096 0.000000 9 H 2.328142 2.738994 1.096737 0.000000 10 H 3.004940 2.332891 1.101482 1.748560 0.000000 11 C 3.200043 4.803967 3.726264 3.324150 4.797266 12 C 3.123714 4.695012 4.263435 3.544726 5.168442 13 C 2.779935 4.495406 4.032274 3.819082 5.116789 14 H 3.910258 5.355842 3.940762 3.639816 4.973023 15 H 3.072663 4.373718 4.157173 3.348489 4.895565 16 H 4.181563 5.773496 5.340989 4.589008 6.249514 17 H 3.164576 4.758737 4.522935 4.539481 5.595180 18 O 3.261357 4.758481 3.672323 2.905080 4.613695 19 O 2.500421 4.196394 4.184781 3.804915 5.163437 20 C 3.528397 3.816952 2.502294 3.287590 3.114754 21 H 4.558691 4.898263 3.492722 4.185860 4.031380 22 C 3.115218 3.291093 2.913821 3.812631 3.527630 23 H 4.033925 4.187934 3.996961 4.894326 4.555445 11 12 13 14 15 11 C 0.000000 12 C 2.211694 0.000000 13 C 1.330059 2.212636 0.000000 14 H 1.077058 3.219718 2.203365 0.000000 15 H 3.097447 1.091659 3.099405 4.059464 0.000000 16 H 2.763342 1.104671 2.761845 3.681899 1.812922 17 H 2.204535 3.220809 1.077217 2.779709 4.061301 18 O 1.392117 1.426643 2.234627 2.114927 2.071517 19 O 2.234116 1.426942 1.394292 3.294253 2.071051 20 C 3.917663 5.466719 4.186924 3.624501 5.812041 21 H 4.406844 6.211289 4.788734 3.868408 6.660085 22 C 4.266234 5.553486 4.063144 4.255207 5.874841 23 H 4.980683 6.386442 4.661975 4.893205 6.789493 16 17 18 19 20 16 H 0.000000 17 H 3.680626 0.000000 18 O 2.073181 3.294955 0.000000 19 O 2.072607 2.116961 2.294201 0.000000 20 C 6.399286 4.203964 4.641560 5.025775 0.000000 21 H 7.060448 4.720547 5.258020 5.801913 1.087323 22 C 6.500954 3.813838 5.074837 4.773171 1.466624 23 H 7.267997 4.182939 5.944382 5.475960 2.202487 21 22 23 21 H 0.000000 22 C 2.202737 0.000000 23 H 2.503024 1.087208 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8400848 0.6814395 0.6528870 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.1394752639 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.05D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000222 0.000059 -0.000019 Rot= 1.000000 -0.000032 -0.000047 0.000032 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547899818 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.21D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-02 2.60D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.78D-05 1.57D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.82D-07 7.51D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.78D-10 2.14D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.91D-13 7.40D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.05D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 385 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 -0.000339349 0.000001736 -0.000115946 2 6 0.000405290 0.000007302 0.000462914 3 1 0.000070563 0.000042927 0.000067851 4 1 -0.000069611 -0.000050678 -0.000040205 5 6 -0.000343188 0.000069480 -0.000140581 6 1 0.000223809 0.000152501 -0.000063500 7 1 -0.000164180 0.000080186 -0.000227113 8 6 0.000664764 0.000052249 0.000538390 9 1 0.000392868 -0.000097949 0.000107588 10 1 -0.000001130 -0.000170856 -0.000293827 11 6 -0.000120626 0.000022505 -0.000000338 12 6 -0.000106133 -0.000011798 -0.000015108 13 6 -0.000340553 0.000062873 -0.000251010 14 1 -0.000004681 0.000003682 0.000009117 15 1 -0.000003514 -0.000016398 -0.000005877 16 1 -0.000004878 0.000018673 0.000006713 17 1 -0.000045167 0.000012571 -0.000031949 18 8 0.000063422 -0.000077050 0.000180577 19 8 -0.000410541 -0.000031384 -0.000344695 20 6 -0.000276960 -0.000118428 -0.000234980 21 1 -0.000091711 -0.000046088 -0.000013713 22 6 0.000447814 0.000064019 0.000324320 23 1 0.000053694 0.000029923 0.000081370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664764 RMS 0.000204281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000360 at pt 19 Maximum DWI gradient std dev = 0.152517991 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26344 NET REACTION COORDINATE UP TO THIS POINT = 14.74999 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.809199 1.426509 0.278945 2 6 0 1.934927 -1.426228 0.380099 3 1 0 2.017740 -2.510379 0.421195 4 1 0 1.751068 2.511093 0.213623 5 6 0 1.013064 -0.765243 1.377471 6 1 0 -0.019812 -1.009461 1.092504 7 1 0 1.154095 -1.222922 2.364839 8 6 0 1.185653 0.773920 1.490499 9 1 0 0.211568 1.236289 1.690003 10 1 0 1.812341 1.021378 2.362201 11 6 0 -1.398326 0.670138 -1.216655 12 6 0 -2.855255 -0.000627 0.305939 13 6 0 -1.431507 -0.658966 -1.254491 14 1 0 -0.884265 1.398856 -1.820595 15 1 0 -2.909034 -0.027013 1.395960 16 1 0 -3.863513 0.032260 -0.144271 17 1 0 -0.950624 -1.379103 -1.895262 18 8 0 -2.111722 1.140741 -0.117923 19 8 0 -2.162884 -1.152065 -0.174570 20 6 0 2.473770 0.725953 -0.651904 21 1 0 2.949488 1.233786 -1.487444 22 6 0 2.589404 -0.733489 -0.563985 23 1 0 3.216650 -1.247565 -1.288084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857298 0.000000 3 H 3.944973 1.088086 0.000000 4 H 1.088103 3.945125 5.032830 0.000000 5 C 2.577666 1.510458 2.229202 3.554372 0.000000 6 H 3.152953 2.121843 2.618211 4.037666 1.098945 7 H 3.435054 2.142481 2.486199 4.350514 1.097386 8 C 1.510809 2.575860 3.552802 2.228873 1.552928 9 H 2.140022 3.431445 4.348523 2.484931 2.178578 10 H 2.122285 3.151910 4.035221 2.615222 2.191016 11 C 3.618997 4.249112 4.946489 3.918354 3.821598 12 C 4.877969 4.998367 5.482538 5.247425 4.086161 13 C 4.147628 3.820138 4.258282 4.725825 3.593668 14 H 3.415199 4.557630 5.359979 3.509999 4.302418 15 H 5.061834 5.143319 5.602712 5.436584 3.991012 16 H 5.856851 6.002004 6.432255 6.147863 5.170368 17 H 4.496138 3.675036 3.931532 5.184608 3.865705 18 O 3.951302 4.817958 5.538392 4.112047 3.953892 19 O 4.757327 4.144258 4.435941 5.374796 3.555996 20 C 1.341236 2.446889 3.439963 2.111435 2.911303 21 H 2.111287 3.404809 4.304628 2.441588 3.994194 22 C 2.446394 1.341463 2.110621 3.440173 2.501022 23 H 3.403994 2.111296 2.440024 4.304714 3.491935 6 7 8 9 10 6 H 0.000000 7 H 1.744264 0.000000 8 C 2.189063 2.180102 0.000000 9 H 2.335366 2.718727 1.096553 0.000000 10 H 3.015497 2.338841 1.101743 1.749432 0.000000 11 C 3.170737 4.788072 3.743849 3.370601 4.820785 12 C 3.110654 4.669899 4.281594 3.584829 5.201842 13 C 2.761181 4.483630 4.054339 3.868040 5.140679 14 H 3.877295 5.342891 3.954548 3.681246 4.990987 15 H 3.066740 4.344875 4.173355 3.379430 4.931950 16 H 4.169992 5.748696 5.358788 4.628232 6.282999 17 H 3.151158 4.754230 4.545610 4.587493 5.614471 18 O 3.234902 4.734614 3.687040 2.945404 4.643655 19 O 2.493706 4.178034 4.206492 3.849531 5.192444 20 C 3.503223 3.826277 2.500288 3.295836 3.099934 21 H 4.528248 4.909067 3.491524 4.194328 4.019700 22 C 3.102922 3.298132 2.909245 3.822904 3.499422 23 H 4.024746 4.195068 3.991476 4.906023 4.521590 11 12 13 14 15 11 C 0.000000 12 C 2.211529 0.000000 13 C 1.330057 2.212557 0.000000 14 H 1.077047 3.219549 2.203311 0.000000 15 H 3.097421 1.091666 3.099571 4.059435 0.000000 16 H 2.762977 1.104697 2.761347 3.681517 1.812968 17 H 2.204616 3.220729 1.077234 2.779754 4.061484 18 O 1.391982 1.426612 2.234598 2.114796 2.071520 19 O 2.234035 1.426911 1.394377 3.294155 2.071001 20 C 3.913463 5.462956 4.187160 3.618707 5.808208 21 H 4.392552 6.199599 4.778064 3.851739 6.650256 22 C 4.277633 5.562209 4.080451 4.265248 5.879908 23 H 4.998069 6.400297 4.685397 4.909646 6.798371 16 17 18 19 20 16 H 0.000000 17 H 3.680059 0.000000 18 O 2.073209 3.294950 0.000000 19 O 2.072603 2.117050 2.294076 0.000000 20 C 6.395316 4.207574 4.635076 5.025272 0.000000 21 H 7.047323 4.712152 5.244053 5.792432 1.087350 22 C 6.511734 3.836785 5.080580 4.786553 1.466653 23 H 7.285257 4.213329 5.955236 5.494399 2.202583 21 22 23 21 H 0.000000 22 C 2.202863 0.000000 23 H 2.503642 1.087213 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8408711 0.6796511 0.6515645 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.9502157356 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.07D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000238 0.000062 -0.000009 Rot= 1.000000 -0.000018 -0.000058 0.000027 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.548053141 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-02 2.59D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.88D-05 1.59D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.88D-07 7.33D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.84D-10 2.09D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.92D-13 7.21D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.97D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 386 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 -0.000327012 -0.000001111 -0.000095755 2 6 0.000407920 0.000015193 0.000470366 3 1 0.000069904 0.000044984 0.000069624 4 1 -0.000069848 -0.000052821 -0.000036484 5 6 -0.000281159 0.000085244 -0.000105831 6 1 0.000210015 0.000142597 -0.000053772 7 1 -0.000143092 0.000074279 -0.000203618 8 6 0.000696685 0.000051757 0.000534146 9 1 0.000382829 -0.000096097 0.000096676 10 1 -0.000006675 -0.000160250 -0.000283148 11 6 -0.000145544 0.000024471 -0.000028977 12 6 -0.000091445 -0.000015394 -0.000008166 13 6 -0.000377509 0.000065612 -0.000289422 14 1 -0.000007626 0.000004183 0.000005779 15 1 0.000000092 -0.000017975 -0.000006262 16 1 -0.000003416 0.000019374 0.000010294 17 1 -0.000052050 0.000014750 -0.000035992 18 8 0.000083065 -0.000086670 0.000177513 19 8 -0.000424685 -0.000033776 -0.000376992 20 6 -0.000298036 -0.000123250 -0.000232936 21 1 -0.000097324 -0.000050264 -0.000010121 22 6 0.000423555 0.000065858 0.000325094 23 1 0.000051358 0.000029306 0.000077984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696685 RMS 0.000205272 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= -0.0000480300 Current lowest Hessian eigenvalue = 0.0000057021 Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 13 Maximum DWI gradient std dev = 0.144183334 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26344 NET REACTION COORDINATE UP TO THIS POINT = 15.01342 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803544 1.425841 0.275391 2 6 0 1.944139 -1.425468 0.388840 3 1 0 2.035167 -2.508593 0.437345 4 1 0 1.735134 2.509349 0.203583 5 6 0 1.010298 -0.762123 1.373542 6 1 0 -0.019966 -0.991142 1.067138 7 1 0 1.126719 -1.225923 2.361058 8 6 0 1.201469 0.772429 1.497469 9 1 0 0.237724 1.242601 1.725860 10 1 0 1.853467 1.003948 2.355166 11 6 0 -1.401503 0.670893 -1.217504 12 6 0 -2.856913 -0.000895 0.305848 13 6 0 -1.439505 -0.657920 -1.260750 14 1 0 -0.886457 1.400226 -1.819842 15 1 0 -2.908513 -0.031332 1.395877 16 1 0 -3.866000 0.037101 -0.142165 17 1 0 -0.962920 -1.377216 -1.905692 18 8 0 -2.110379 1.139532 -0.115168 19 8 0 -2.169373 -1.152725 -0.180505 20 6 0 2.467126 0.724390 -0.655808 21 1 0 2.931491 1.229904 -1.499138 22 6 0 2.597235 -0.733155 -0.556854 23 1 0 3.232457 -1.246164 -1.274736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857027 0.000000 3 H 3.944573 1.088026 0.000000 4 H 1.088038 3.944717 5.032337 0.000000 5 C 2.573395 1.510538 2.230915 3.549186 0.000000 6 H 3.129514 2.122836 2.631134 4.009930 1.098989 7 H 3.440924 2.144210 2.484189 4.356275 1.097202 8 C 1.510932 2.571258 3.547397 2.230657 1.551372 9 H 2.142249 3.437741 4.354599 2.482784 2.177135 10 H 2.122723 3.126775 4.006121 2.628602 2.189412 11 C 3.615385 4.262439 4.965718 3.903576 3.818879 12 C 4.874050 5.008632 5.498935 5.234375 4.083474 13 C 4.149597 3.841786 4.287407 4.717435 3.598873 14 H 3.409804 4.568927 5.376769 3.492441 4.297806 15 H 5.057897 5.148394 5.612092 5.425871 3.986431 16 H 5.852067 6.014881 6.452919 6.132231 5.168598 17 H 4.501952 3.703809 3.969680 5.180147 3.876249 18 O 3.943767 4.824144 5.549742 4.094627 3.946032 19 O 4.758247 4.161673 4.460748 5.366888 3.560610 20 C 1.341456 2.446773 3.440023 2.111976 2.906946 21 H 2.111778 3.404457 4.304617 2.442849 3.988916 22 C 2.446189 1.341704 2.111051 3.440250 2.499128 23 H 3.403572 2.111729 2.440994 4.304798 3.490797 6 7 8 9 10 6 H 0.000000 7 H 1.744774 0.000000 8 C 2.187983 2.178253 0.000000 9 H 2.343059 2.699518 1.096371 0.000000 10 H 3.024756 2.345319 1.101974 1.750316 0.000000 11 C 3.144932 4.774508 3.762559 3.417208 4.844557 12 C 3.099745 4.646924 4.299821 3.624844 5.234223 13 C 2.746851 4.475000 4.077795 3.917258 5.165299 14 H 3.847610 5.331928 3.969649 3.722986 5.009482 15 H 3.061537 4.317606 4.189070 3.410366 4.966738 16 H 4.160731 5.726133 5.376649 4.667258 6.315359 17 H 3.142601 4.753382 4.570236 4.636071 5.635325 18 O 3.210521 4.712311 3.701851 2.985564 4.672580 19 O 2.490517 4.162827 4.228995 3.894346 5.221504 20 C 3.478106 3.834305 2.498158 3.303198 3.085563 21 H 4.497768 4.918273 3.490259 4.202042 4.008598 22 C 3.090898 3.304459 2.904340 3.831669 3.471395 23 H 4.015926 4.201612 3.985568 4.915888 4.487851 11 12 13 14 15 11 C 0.000000 12 C 2.211362 0.000000 13 C 1.330059 2.212455 0.000000 14 H 1.077037 3.219378 2.203273 0.000000 15 H 3.097412 1.091674 3.099720 4.059423 0.000000 16 H 2.762570 1.104725 2.760827 3.681085 1.813019 17 H 2.204701 3.220618 1.077251 2.779820 4.061661 18 O 1.391860 1.426584 2.234562 2.114677 2.071520 19 O 2.233959 1.426871 1.394442 3.294064 2.070949 20 C 3.909559 5.458590 4.187899 3.613619 5.803276 21 H 4.377973 6.186959 4.767212 3.835178 6.639087 22 C 4.289256 5.570296 4.098341 4.275812 5.883789 23 H 5.015174 6.413218 4.708870 4.926051 6.805843 16 17 18 19 20 16 H 0.000000 17 H 3.679429 0.000000 18 O 2.073232 3.294945 0.000000 19 O 2.072607 2.117120 2.293947 0.000000 20 C 6.390984 4.212383 4.627978 5.024599 0.000000 21 H 7.033494 4.704125 5.229148 5.782260 1.087375 22 C 6.522168 3.861202 5.085634 4.799816 1.466683 23 H 7.301889 4.244581 5.965069 5.512336 2.202701 21 22 23 21 H 0.000000 22 C 2.203004 0.000000 23 H 2.504367 1.087216 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413111 0.6777221 0.6501913 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.7368585223 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.10D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000253 0.000066 0.000004 Rot= 1.000000 -0.000008 -0.000069 0.000022 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.548203423 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.12D-02 2.60D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.98D-05 1.60D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.94D-07 7.17D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.90D-10 2.03D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.94D-13 7.04D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.92D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 386 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 -0.000295482 -0.000003267 -0.000069277 2 6 0.000401639 0.000021197 0.000461286 3 1 0.000067084 0.000046266 0.000068578 4 1 -0.000066591 -0.000053744 -0.000030896 5 6 -0.000205080 0.000095038 -0.000060950 6 1 0.000192014 0.000128167 -0.000040510 7 1 -0.000118661 0.000067163 -0.000176951 8 6 0.000697675 0.000053261 0.000512583 9 1 0.000362053 -0.000091701 0.000080138 10 1 -0.000014047 -0.000144748 -0.000265737 11 6 -0.000169847 0.000024360 -0.000057240 12 6 -0.000076785 -0.000018729 -0.000000017 13 6 -0.000407637 0.000068057 -0.000320150 14 1 -0.000010806 0.000004547 0.000002187 15 1 0.000003691 -0.000019172 -0.000006983 16 1 -0.000001439 0.000019447 0.000014179 17 1 -0.000058592 0.000017395 -0.000038410 18 8 0.000097750 -0.000094859 0.000169223 19 8 -0.000433031 -0.000034281 -0.000399548 20 6 -0.000299985 -0.000124671 -0.000220835 21 1 -0.000098746 -0.000053173 -0.000004656 22 6 0.000387853 0.000065476 0.000312113 23 1 0.000046969 0.000027972 0.000071874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697675 RMS 0.000200625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000431 at pt 13 Maximum DWI gradient std dev = 0.137647275 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26342 NET REACTION COORDINATE UP TO THIS POINT = 15.27684 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798344 1.425112 0.272356 2 6 0 1.953464 -1.424598 0.397872 3 1 0 2.052642 -2.506584 0.453844 4 1 0 1.719665 2.507417 0.194244 5 6 0 1.008879 -0.758873 1.370776 6 1 0 -0.018552 -0.973406 1.044825 7 1 0 1.102691 -1.227949 2.358009 8 6 0 1.217502 0.771022 1.504454 9 1 0 0.264322 1.248202 1.760156 10 1 0 1.893181 0.987364 2.347916 11 6 0 -1.405354 0.671680 -1.218993 12 6 0 -2.858337 -0.001227 0.305946 13 6 0 -1.448517 -0.656784 -1.267925 14 1 0 -0.889580 1.401672 -1.819890 15 1 0 -2.907041 -0.036030 1.395985 16 1 0 -3.868524 0.042293 -0.139155 17 1 0 -0.976999 -1.375146 -1.917648 18 8 0 -2.108780 1.138174 -0.112393 19 8 0 -2.176279 -1.153434 -0.187052 20 6 0 2.460300 0.722680 -0.659576 21 1 0 2.913007 1.225645 -1.510761 22 6 0 2.604683 -0.732775 -0.549808 23 1 0 3.247332 -1.244626 -1.261886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856687 0.000000 3 H 3.944089 1.087963 0.000000 4 H 1.087969 3.944219 5.031747 0.000000 5 C 2.568963 1.510620 2.232644 3.543740 0.000000 6 H 3.106558 2.123904 2.643812 3.982589 1.099037 7 H 3.445666 2.145839 2.482571 4.360676 1.097024 8 C 1.511051 2.566498 3.541743 2.232461 1.549830 9 H 2.144311 3.442802 4.359239 2.481074 2.175853 10 H 2.123338 3.102235 3.977513 2.641774 2.187724 11 C 3.613234 4.276715 4.985728 3.890105 3.818626 12 C 4.870343 5.018751 5.515107 5.221482 4.082064 13 C 4.153175 3.864956 4.317912 4.710360 3.607209 14 H 3.406314 4.581393 5.394534 3.476718 4.295632 15 H 5.053526 5.152558 5.620474 5.414768 3.982156 16 H 5.847642 6.027911 6.473688 6.116850 5.168251 17 H 4.509999 3.735196 4.010344 5.177488 3.890660 18 O 3.936494 4.830114 5.560785 4.077481 3.939338 19 O 4.759998 4.179766 4.486150 5.359627 3.567596 20 C 1.341676 2.446606 3.440063 2.112542 2.902404 21 H 2.112290 3.404026 4.304583 2.444187 3.983375 22 C 2.445938 1.341940 2.111508 3.440307 2.497181 23 H 3.403082 2.112174 2.442038 4.304870 3.489633 6 7 8 9 10 6 H 0.000000 7 H 1.745403 0.000000 8 C 2.186805 2.176608 0.000000 9 H 2.351013 2.681719 1.096192 0.000000 10 H 3.032719 2.352145 1.102168 1.751194 0.000000 11 C 3.123203 4.763803 3.782381 3.463456 4.868555 12 C 3.091189 4.626613 4.318014 3.664259 5.265346 13 C 2.737491 4.470155 4.102727 3.966367 5.190806 14 H 3.821815 5.323428 3.986072 3.764542 5.028520 15 H 3.057017 4.292331 4.204159 3.440845 4.999564 16 H 4.154003 5.706340 5.394456 4.705530 6.346332 17 H 3.139468 4.756892 4.597027 4.684985 5.658129 18 O 3.188570 4.692011 3.716604 3.024923 4.700165 19 O 2.491127 4.151449 4.252349 3.939036 5.250674 20 C 3.453461 3.841077 2.495979 3.309622 3.071919 21 H 4.467760 4.925926 3.488975 4.208913 3.998276 22 C 3.079305 3.310072 2.899253 3.838945 3.444113 23 H 4.007552 4.207541 3.979408 4.923950 4.454904 11 12 13 14 15 11 C 0.000000 12 C 2.211199 0.000000 13 C 1.330065 2.212333 0.000000 14 H 1.077028 3.219209 2.203252 0.000000 15 H 3.097423 1.091682 3.099846 4.059432 0.000000 16 H 2.762134 1.104757 2.760302 3.680610 1.813075 17 H 2.204790 3.220474 1.077271 2.779913 4.061829 18 O 1.391758 1.426561 2.234520 2.114575 2.071516 19 O 2.233890 1.426825 1.394484 3.293982 2.070896 20 C 3.906255 5.453821 4.189494 3.609578 5.797355 21 H 4.363513 6.173658 4.756616 3.819190 6.626761 22 C 4.301243 5.577818 4.117024 4.287055 5.886481 23 H 5.032053 6.425211 4.732504 4.942499 6.811849 16 17 18 19 20 16 H 0.000000 17 H 3.678734 0.000000 18 O 2.073251 3.294944 0.000000 19 O 2.072619 2.117166 2.293817 0.000000 20 C 6.386531 4.218844 4.620448 5.024037 0.000000 21 H 7.019315 4.697001 5.213582 5.771746 1.087398 22 C 6.532363 3.887425 5.090041 4.813122 1.466712 23 H 7.317930 4.276919 5.973861 5.529841 2.202837 21 22 23 21 H 0.000000 22 C 2.203158 0.000000 23 H 2.505185 1.087219 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413254 0.6756015 0.6487191 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.4874950217 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.13D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000267 0.000072 0.000021 Rot= 1.000000 -0.000001 -0.000080 0.000019 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.548345874 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-02 2.61D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.07D-05 1.59D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.00D-07 7.04D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.96D-10 1.98D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.95D-13 6.89D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.88D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 386 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 -0.000248272 -0.000005113 -0.000040797 2 6 0.000386188 0.000025006 0.000436680 3 1 0.000062258 0.000046530 0.000064740 4 1 -0.000060020 -0.000052933 -0.000024102 5 6 -0.000121184 0.000098324 -0.000010292 6 1 0.000169964 0.000109478 -0.000025813 7 1 -0.000092347 0.000058775 -0.000146993 8 6 0.000666025 0.000058161 0.000472948 9 1 0.000330672 -0.000084894 0.000061480 10 1 -0.000021385 -0.000124528 -0.000240678 11 6 -0.000192269 0.000021946 -0.000083413 12 6 -0.000061764 -0.000021625 0.000009161 13 6 -0.000429137 0.000069795 -0.000341526 14 1 -0.000013914 0.000004809 -0.000001386 15 1 0.000007082 -0.000019982 -0.000008257 16 1 0.000001344 0.000018847 0.000018250 17 1 -0.000064318 0.000020655 -0.000038758 18 8 0.000109116 -0.000101519 0.000156336 19 8 -0.000434141 -0.000032920 -0.000410030 20 6 -0.000282452 -0.000121857 -0.000199392 21 1 -0.000095580 -0.000054414 0.000002180 22 6 0.000343153 0.000061829 0.000286445 23 1 0.000040981 0.000025628 0.000063217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666025 RMS 0.000190658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000360 at pt 11 Maximum DWI gradient std dev = 0.132357202 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26338 NET REACTION COORDINATE UP TO THIS POINT = 15.54022 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.793795 1.424336 0.269883 2 6 0 1.962978 -1.423629 0.407161 3 1 0 2.070142 -2.504380 0.470558 4 1 0 1.705068 2.505341 0.185744 5 6 0 1.008982 -0.755569 1.369354 6 1 0 -0.015559 -0.956735 1.026018 7 1 0 1.082563 -1.229016 2.356025 8 6 0 1.233536 0.769822 1.511386 9 1 0 0.290807 1.253147 1.792278 10 1 0 1.930898 0.972199 2.340744 11 6 0 -1.410008 0.672499 -1.221188 12 6 0 -2.859516 -0.001622 0.306290 13 6 0 -1.458747 -0.655548 -1.276121 14 1 0 -0.893807 1.403198 -1.820845 15 1 0 -2.904496 -0.041164 1.396336 16 1 0 -3.871108 0.047909 -0.135063 17 1 0 -0.993207 -1.372862 -1.931325 18 8 0 -2.106896 1.136642 -0.109571 19 8 0 -2.183721 -1.154196 -0.194272 20 6 0 2.453519 0.720826 -0.663121 21 1 0 2.894473 1.221058 -1.522074 22 6 0 2.611750 -0.732391 -0.542932 23 1 0 3.261122 -1.243043 -1.249754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856287 0.000000 3 H 3.943532 1.087900 0.000000 4 H 1.087898 3.943646 5.031073 0.000000 5 C 2.564518 1.510705 2.234331 3.538219 0.000000 6 H 3.084639 2.124990 2.655916 3.956335 1.099105 7 H 3.449364 2.147341 2.481300 4.363834 1.096852 8 C 1.511161 2.561762 3.536047 2.234210 1.548358 9 H 2.146151 3.446714 4.362566 2.479733 2.174759 10 H 2.124074 3.078923 3.950137 2.654345 2.186026 11 C 3.612881 4.292122 5.006596 3.878462 3.821230 12 C 4.867030 5.028790 5.531031 5.209109 4.082134 13 C 4.158734 3.889934 4.349957 4.705102 3.619147 14 H 3.405113 4.595235 5.413380 3.463419 4.296306 15 H 5.048814 5.155772 5.627746 5.403545 3.978243 16 H 5.843771 6.041192 6.494568 6.102100 5.169538 17 H 4.520732 3.769632 4.053823 5.177173 3.909513 18 O 3.929649 4.835894 5.571466 4.060987 3.934002 19 O 4.762867 4.198742 4.512244 5.353438 3.577315 20 C 1.341886 2.446390 3.440081 2.113112 2.897824 21 H 2.112800 3.403527 4.304531 2.445549 3.977749 22 C 2.445647 1.342160 2.111977 3.440341 2.495244 23 H 3.402537 2.112618 2.443128 4.304920 3.488479 6 7 8 9 10 6 H 0.000000 7 H 1.746117 0.000000 8 C 2.185594 2.175214 0.000000 9 H 2.358939 2.665674 1.096011 0.000000 10 H 3.039406 2.359078 1.102318 1.752040 0.000000 11 C 3.106256 4.756587 3.803256 3.508690 4.892733 12 C 3.085181 4.609544 4.335949 3.702316 5.294847 13 C 2.733743 4.469855 4.129196 4.014863 5.217371 14 H 3.800689 5.317972 4.003813 3.805323 5.048123 15 H 3.053091 4.269501 4.218323 3.470155 5.029896 16 H 4.150022 5.689896 5.411963 4.742234 6.375517 17 H 3.142425 4.765593 4.626201 4.733903 5.683333 18 O 3.169461 4.674200 3.731025 3.062611 4.725978 19 O 2.495802 4.144662 4.276536 3.983086 5.279958 20 C 3.429832 3.846640 2.493840 3.315067 3.059334 21 H 4.438901 4.932091 3.487722 4.214859 3.988956 22 C 3.068336 3.314966 2.894191 3.844781 3.418300 23 H 3.999718 4.212832 3.973238 4.930283 4.423626 11 12 13 14 15 11 C 0.000000 12 C 2.211041 0.000000 13 C 1.330075 2.212193 0.000000 14 H 1.077021 3.219043 2.203251 0.000000 15 H 3.097457 1.091690 3.099949 4.059471 0.000000 16 H 2.761665 1.104792 2.759774 3.680080 1.813134 17 H 2.204885 3.220299 1.077292 2.780035 4.061991 18 O 1.391680 1.426542 2.234475 2.114497 2.071509 19 O 2.233831 1.426775 1.394502 3.293916 2.070843 20 C 3.903923 5.448856 4.192374 3.607014 5.790537 21 H 4.349713 6.160053 4.746858 3.804405 6.613499 22 C 4.313732 5.584797 4.136716 4.299155 5.887914 23 H 5.048719 6.436195 4.756364 4.959049 6.816242 16 17 18 19 20 16 H 0.000000 17 H 3.677969 0.000000 18 O 2.073267 3.294950 0.000000 19 O 2.072640 2.117189 2.293690 0.000000 20 C 6.382208 4.227505 4.612668 5.023896 0.000000 21 H 7.005224 4.691478 5.197690 5.761332 1.087416 22 C 6.542376 3.915809 5.093791 4.826596 1.466739 23 H 7.333334 4.310534 5.981516 5.546913 2.202985 21 22 23 21 H 0.000000 22 C 2.203318 0.000000 23 H 2.506069 1.087219 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8408086 0.6732438 0.6471052 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.1899908826 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.16D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000277 0.000079 0.000043 Rot= 1.000000 0.000006 -0.000090 0.000017 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.548476528 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.14D-02 2.61D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.15D-05 1.58D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.05D-07 6.94D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.01D-10 1.93D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.96D-13 6.77D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.83D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 387 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 -0.000192580 -0.000006619 -0.000015156 2 6 0.000362454 0.000026895 0.000398680 3 1 0.000055883 0.000045399 0.000058454 4 1 -0.000050749 -0.000049993 -0.000017007 5 6 -0.000037526 0.000094199 0.000039732 6 1 0.000143418 0.000087762 -0.000012835 7 1 -0.000065757 0.000049055 -0.000114244 8 6 0.000606403 0.000064853 0.000416270 9 1 0.000285378 -0.000074651 0.000040998 10 1 -0.000026275 -0.000100522 -0.000207312 11 6 -0.000208615 0.000018488 -0.000102832 12 6 -0.000045954 -0.000023837 0.000019289 13 6 -0.000440098 0.000070044 -0.000351204 14 1 -0.000016717 0.000004984 -0.000004625 15 1 0.000010160 -0.000020451 -0.000010285 16 1 0.000005279 0.000017507 0.000022446 17 1 -0.000068908 0.000024722 -0.000036538 18 8 0.000118767 -0.000106644 0.000139739 19 8 -0.000426767 -0.000029710 -0.000407225 20 6 -0.000247522 -0.000114496 -0.000169801 21 1 -0.000087779 -0.000053469 0.000009314 22 6 0.000293273 0.000054376 0.000251549 23 1 0.000034230 0.000022107 0.000052591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606403 RMS 0.000176209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 11 Maximum DWI gradient std dev = 0.125728862 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26333 NET REACTION COORDINATE UP TO THIS POINT = 15.80354 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.790065 1.423532 0.267963 2 6 0 1.972767 -1.422582 0.416672 3 1 0 2.087640 -2.502026 0.487335 4 1 0 1.691772 2.503182 0.178156 5 6 0 1.010749 -0.752307 1.369427 6 1 0 -0.011004 -0.941734 1.011114 7 1 0 1.066872 -1.229125 2.355442 8 6 0 1.249187 0.768974 1.518118 9 1 0 0.316289 1.257449 1.821337 10 1 0 1.965723 0.959199 2.334031 11 6 0 -1.415542 0.673354 -1.224112 12 6 0 -2.860403 -0.002081 0.306971 13 6 0 -1.470387 -0.654189 -1.285427 14 1 0 -0.899251 1.404812 -1.822756 15 1 0 -2.900700 -0.046806 1.397008 16 1 0 -3.873742 0.054046 -0.129656 17 1 0 -1.011878 -1.370317 -1.946898 18 8 0 -2.104647 1.134907 -0.106643 19 8 0 -2.191819 -1.155015 -0.202225 20 6 0 2.447078 0.718839 -0.666335 21 1 0 2.876499 1.216218 -1.532769 22 6 0 2.618473 -0.732058 -0.536300 23 1 0 3.273705 -1.241541 -1.238539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.855846 0.000000 3 H 3.942928 1.087837 0.000000 4 H 1.087829 3.943029 5.030350 0.000000 5 C 2.560241 1.510791 2.235911 3.532865 0.000000 6 H 3.064409 2.126012 2.667051 3.932012 1.099204 7 H 3.452124 2.148698 2.480336 4.365913 1.096691 8 C 1.511251 2.557278 3.530575 2.235812 1.547016 9 H 2.147689 3.449575 4.364733 2.478678 2.173849 10 H 2.124876 3.057646 3.924950 2.665845 2.184420 11 C 3.614550 4.308800 5.028357 3.869112 3.826989 12 C 4.864231 5.038789 5.546656 5.197618 4.083806 13 C 4.166592 3.916999 4.383691 4.702161 3.635095 14 H 3.406446 4.610605 5.433362 3.453037 4.300151 15 H 5.043799 5.157955 5.633750 5.392480 3.974661 16 H 5.840574 6.054798 6.515540 6.088347 5.172592 17 H 4.534543 3.807532 4.100398 5.179727 3.933315 18 O 3.923317 4.841479 5.581699 4.045502 3.930147 19 O 4.767114 4.218816 4.539130 5.348774 3.590085 20 C 1.342078 2.446131 3.440076 2.113655 2.893379 21 H 2.113281 3.402987 4.304470 2.446859 3.972261 22 C 2.445336 1.342354 2.112439 3.440350 2.493388 23 H 3.401963 2.113040 2.444221 4.304938 3.487378 6 7 8 9 10 6 H 0.000000 7 H 1.746891 0.000000 8 C 2.184412 2.174109 0.000000 9 H 2.366429 2.651734 1.095831 0.000000 10 H 3.044849 2.365831 1.102418 1.752838 0.000000 11 C 3.094749 4.753421 3.824885 3.551783 4.916812 12 C 3.081857 4.596234 4.353175 3.737793 5.322080 13 C 2.736163 4.474837 4.157083 4.061841 5.245032 14 H 3.784981 5.316070 4.022625 3.844303 5.068089 15 H 3.049615 4.249483 4.231043 3.497164 5.056890 16 H 4.148937 5.677316 5.428691 4.776077 6.402219 17 H 3.152026 4.780300 4.657823 4.782130 5.711314 18 O 3.153595 4.659297 3.744591 3.097266 4.749282 19 O 2.504723 4.143214 4.301376 4.025592 5.309205 20 C 3.407860 3.851061 2.491845 3.319469 3.048225 21 H 4.412004 4.936865 3.486557 4.219763 3.980919 22 C 3.058203 3.319143 2.889408 3.849239 3.394884 23 H 3.992511 4.217460 3.967368 4.934987 4.395149 11 12 13 14 15 11 C 0.000000 12 C 2.210893 0.000000 13 C 1.330089 2.212040 0.000000 14 H 1.077016 3.218882 2.203271 0.000000 15 H 3.097513 1.091698 3.100027 4.059541 0.000000 16 H 2.761181 1.104830 2.759261 3.679505 1.813198 17 H 2.204984 3.220099 1.077317 2.780186 4.062146 18 O 1.391629 1.426529 2.234431 2.114444 2.071500 19 O 2.233784 1.426725 1.394495 3.293868 2.070794 20 C 3.902950 5.443933 4.197024 3.606353 5.782934 21 H 4.337233 6.146621 4.738673 3.791563 6.599610 22 C 4.326841 5.591248 4.157648 4.312258 5.887998 23 H 5.065183 6.446095 4.780543 4.975747 6.818855 16 17 18 19 20 16 H 0.000000 17 H 3.677151 0.000000 18 O 2.073279 3.294970 0.000000 19 O 2.072670 2.117190 2.293574 0.000000 20 C 6.378303 4.238961 4.604843 5.024549 0.000000 21 H 6.991790 4.688405 5.181917 5.751604 1.087426 22 C 6.552265 3.946721 5.096865 4.840393 1.466761 23 H 7.348073 4.345639 5.987936 5.563577 2.203138 21 22 23 21 H 0.000000 22 C 2.203477 0.000000 23 H 2.506976 1.087218 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8396756 0.6706206 0.6453163 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.8348990659 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.18D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000279 0.000089 0.000069 Rot= 1.000000 0.000014 -0.000097 0.000015 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.548592782 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.14D-02 2.62D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.21D-05 1.57D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.10D-07 6.87D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.05D-10 1.88D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.96D-13 6.66D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.81D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 387 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 -0.000136733 -0.000007493 0.000001987 2 6 0.000332170 0.000027032 0.000350692 3 1 0.000048573 0.000042799 0.000050346 4 1 -0.000039999 -0.000044894 -0.000010714 5 6 0.000035757 0.000082522 0.000080093 6 1 0.000114244 0.000065615 -0.000002990 7 1 -0.000041266 0.000038314 -0.000080753 8 6 0.000521974 0.000068249 0.000340743 9 1 0.000231298 -0.000058408 0.000027326 10 1 -0.000025799 -0.000073926 -0.000165143 11 6 -0.000217552 0.000013312 -0.000113484 12 6 -0.000029624 -0.000025379 0.000029792 13 6 -0.000437763 0.000070072 -0.000347508 14 1 -0.000018635 0.000005077 -0.000006915 15 1 0.000012724 -0.000020679 -0.000013392 16 1 0.000010733 0.000015350 0.000026752 17 1 -0.000071903 0.000029811 -0.000031071 18 8 0.000126068 -0.000111046 0.000119929 19 8 -0.000410693 -0.000024380 -0.000390093 20 6 -0.000199063 -0.000103276 -0.000134647 21 1 -0.000075626 -0.000049926 0.000015234 22 6 0.000243482 0.000043557 0.000212608 23 1 0.000027632 0.000017698 0.000041210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521974 RMS 0.000158277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000225 at pt 9 Maximum DWI gradient std dev = 0.116026063 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26327 NET REACTION COORDINATE UP TO THIS POINT = 16.06681 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787255 1.422731 0.266540 2 6 0 1.982789 -1.421484 0.426275 3 1 0 2.104904 -2.499595 0.503859 4 1 0 1.680156 2.501029 0.171500 5 6 0 1.014161 -0.749188 1.371012 6 1 0 -0.005067 -0.928879 1.000286 7 1 0 1.055877 -1.228339 2.356448 8 6 0 1.264067 0.768591 1.524495 9 1 0 0.340003 1.261224 1.846829 10 1 0 1.997017 0.948885 2.328077 11 6 0 -1.421982 0.674237 -1.227742 12 6 0 -2.860936 -0.002609 0.308087 13 6 0 -1.483483 -0.652702 -1.295802 14 1 0 -0.905955 1.406504 -1.825623 15 1 0 -2.895478 -0.052966 1.398086 16 1 0 -3.876390 0.060685 -0.122706 17 1 0 -1.033061 -1.367484 -1.964291 18 8 0 -2.102019 1.132958 -0.103607 19 8 0 -2.200590 -1.155886 -0.210859 20 6 0 2.441327 0.716757 -0.669095 21 1 0 2.859844 1.211258 -1.542487 22 6 0 2.624885 -0.731825 -0.529983 23 1 0 3.284992 -1.240248 -1.228410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.855399 0.000000 3 H 3.942317 1.087776 0.000000 4 H 1.087764 3.942411 5.029624 0.000000 5 C 2.556318 1.510877 2.237320 3.527930 0.000000 6 H 3.046452 2.126904 2.676858 3.910388 1.099342 7 H 3.454099 2.149892 2.479645 4.367139 1.096545 8 C 1.511315 2.553248 3.525585 2.237201 1.545854 9 H 2.148938 3.451613 4.366028 2.477873 2.173165 10 H 2.125668 3.039029 3.902746 2.675888 2.182987 11 C 3.618332 4.326694 5.050800 3.862423 3.835942 12 C 4.861995 5.048647 5.561729 5.187328 4.086999 13 C 4.176848 3.946089 4.418860 4.701873 3.655056 14 H 3.410394 4.627461 5.454298 3.445933 4.307241 15 H 5.038458 5.158948 5.638214 5.381805 3.971238 16 H 5.838112 6.068623 6.536322 6.075939 5.177314 17 H 4.551493 3.848776 4.149731 5.185416 3.962026 18 O 3.917580 4.846814 5.591303 4.031396 3.927792 19 O 4.772848 4.239945 4.566580 5.345972 3.605876 20 C 1.342246 2.445847 3.440047 2.114145 2.889262 21 H 2.113704 3.402437 4.304405 2.448045 3.967161 22 C 2.445032 1.342515 2.112871 3.440340 2.491689 23 H 3.401404 2.113425 2.445265 4.304927 3.486375 6 7 8 9 10 6 H 0.000000 7 H 1.747700 0.000000 8 C 2.183323 2.173297 0.000000 9 H 2.373237 2.640096 1.095664 0.000000 10 H 3.049159 2.372098 1.102482 1.753526 0.000000 11 C 3.088970 4.754577 3.846891 3.591953 4.940530 12 C 3.081087 4.586896 4.369216 3.769749 5.346533 13 C 2.744815 4.485381 4.186070 4.106621 5.273658 14 H 3.775099 5.317979 4.042180 3.880775 5.088210 15 H 3.046300 4.232395 4.241786 3.520909 5.079872 16 H 4.150601 5.668778 5.444144 4.806072 6.425897 17 H 3.168259 4.801230 4.691614 4.829082 5.742069 18 O 3.141172 4.647570 3.756862 3.127958 4.769599 19 O 2.517682 4.147396 4.326536 4.065847 5.338180 20 C 3.388185 3.854450 2.490074 3.322932 3.038805 21 H 4.387892 4.940407 3.485518 4.223689 3.974239 22 C 3.049132 3.322619 2.885126 3.852553 3.374538 23 H 3.986042 4.221410 3.962077 4.938361 4.370329 11 12 13 14 15 11 C 0.000000 12 C 2.210764 0.000000 13 C 1.330105 2.211889 0.000000 14 H 1.077015 3.218737 2.203310 0.000000 15 H 3.097577 1.091708 3.100072 4.059624 0.000000 16 H 2.760737 1.104869 2.758818 3.678946 1.813260 17 H 2.205082 3.219893 1.077344 2.780358 4.062281 18 O 1.391602 1.426520 2.234389 2.114411 2.071491 19 O 2.233748 1.426678 1.394467 3.293840 2.070750 20 C 3.903723 5.439335 4.203845 3.607991 5.774703 21 H 4.326834 6.133956 4.732831 3.781471 6.585511 22 C 4.340623 5.597173 4.179884 4.326426 5.886655 23 H 5.081422 6.454843 4.805008 4.992593 6.819554 16 17 18 19 20 16 H 0.000000 17 H 3.676360 0.000000 18 O 2.073289 3.295000 0.000000 19 O 2.072709 2.117172 2.293475 0.000000 20 C 6.375148 4.253582 4.597281 5.026347 0.000000 21 H 6.979717 4.688554 5.166874 5.743221 1.087428 22 C 6.562052 3.980184 5.099297 4.854572 1.466777 23 H 7.362092 4.382156 5.993094 5.579796 2.203286 21 22 23 21 H 0.000000 22 C 2.203620 0.000000 23 H 2.507843 1.087214 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8379000 0.6677360 0.6433405 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.4189512265 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.21D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000278 0.000099 0.000099 Rot= 1.000000 0.000023 -0.000103 0.000014 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.548693972 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.15D-02 2.61D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.24D-05 1.56D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.14D-07 6.84D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.09D-10 1.84D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.96D-13 6.57D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 387 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 -0.000087173 -0.000007304 0.000010470 2 6 0.000296883 0.000026326 0.000298068 3 1 0.000041049 0.000038291 0.000041541 4 1 -0.000029598 -0.000038055 -0.000006177 5 6 0.000088296 0.000068764 0.000103753 6 1 0.000085308 0.000046094 0.000002925 7 1 -0.000022093 0.000027722 -0.000050417 8 6 0.000429316 0.000067935 0.000262977 9 1 0.000175689 -0.000041679 0.000017994 10 1 -0.000020373 -0.000049642 -0.000122129 11 6 -0.000217791 0.000007338 -0.000114877 12 6 -0.000014631 -0.000027140 0.000039408 13 6 -0.000421784 0.000069204 -0.000329841 14 1 -0.000019612 0.000005134 -0.000008135 15 1 0.000014604 -0.000020607 -0.000017681 16 1 0.000017443 0.000012314 0.000030842 17 1 -0.000072673 0.000035258 -0.000022679 18 8 0.000129153 -0.000113750 0.000097850 19 8 -0.000385825 -0.000017449 -0.000359492 20 6 -0.000146225 -0.000089357 -0.000099176 21 1 -0.000060996 -0.000043878 0.000018090 22 6 0.000198929 0.000031506 0.000175982 23 1 0.000022107 0.000012974 0.000030704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429316 RMS 0.000139275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 9 Maximum DWI gradient std dev = 0.103119127 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26325 NET REACTION COORDINATE UP TO THIS POINT = 16.33006 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785409 1.421971 0.265513 2 6 0 1.992944 -1.420358 0.435813 3 1 0 2.121699 -2.497157 0.519838 4 1 0 1.670446 2.498968 0.165694 5 6 0 1.018976 -0.746266 1.373886 6 1 0 0.001928 -0.918328 0.993169 7 1 0 1.049225 -1.226780 2.358941 8 6 0 1.277848 0.768721 1.530360 9 1 0 0.361340 1.264570 1.868455 10 1 0 2.024393 0.941437 2.323077 11 6 0 -1.429278 0.675129 -1.231981 12 6 0 -2.861058 -0.003224 0.309735 13 6 0 -1.497947 -0.651093 -1.307072 14 1 0 -0.913869 1.408248 -1.829357 15 1 0 -2.888738 -0.059615 1.399645 16 1 0 -3.878990 0.067723 -0.114059 17 1 0 -1.056552 -1.364362 -1.983202 18 8 0 -2.099029 1.130792 -0.100464 19 8 0 -2.209969 -1.156802 -0.220018 20 6 0 2.436578 0.714637 -0.671321 21 1 0 2.845167 1.206313 -1.550979 22 6 0 2.631084 -0.731715 -0.523996 23 1 0 3.295106 -1.239250 -1.219345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.854980 0.000000 3 H 3.941743 1.087719 0.000000 4 H 1.087705 3.941838 5.028948 0.000000 5 C 2.552874 1.510958 2.238530 3.523591 0.000000 6 H 3.031054 2.127634 2.685176 3.891861 1.099517 7 H 3.455472 2.150929 2.479185 4.367774 1.096422 8 C 1.511354 2.549796 3.521249 2.238348 1.544890 9 H 2.149923 3.453032 4.366717 2.477275 2.172681 10 H 2.126405 3.023380 3.883950 2.684304 2.181781 11 C 3.624152 4.345597 5.073628 3.858520 3.847708 12 C 4.860329 5.058212 5.575994 5.178440 4.091356 13 C 4.189398 3.976901 4.455041 4.704322 3.678518 14 H 3.416836 4.645597 5.475908 3.442176 4.317243 15 H 5.032793 5.158625 5.640935 5.371698 3.967667 16 H 5.836393 6.082463 6.556577 6.065101 5.183303 17 H 4.571336 3.892839 4.201155 5.194188 3.994984 18 O 3.912491 4.851825 5.600119 4.018916 3.926705 19 O 4.780048 4.261931 4.594266 5.345189 3.624245 20 C 1.342387 2.445559 3.440004 2.114567 2.885604 21 H 2.114058 3.401916 4.304344 2.449060 3.962623 22 C 2.444761 1.342641 2.113255 3.440321 2.490193 23 H 3.400895 2.113758 2.446216 4.304896 3.485491 6 7 8 9 10 6 H 0.000000 7 H 1.748515 0.000000 8 C 2.182357 2.172749 0.000000 9 H 2.379148 2.630701 1.095519 0.000000 10 H 3.052498 2.377688 1.102525 1.754093 0.000000 11 C 3.088487 4.759722 3.868827 3.628561 4.963588 12 C 3.082400 4.581119 4.383648 3.797468 5.367827 13 C 2.759012 4.501017 4.215677 4.148576 5.302925 14 H 3.770715 5.323433 4.062058 3.914155 5.108229 15 H 3.042788 4.217828 4.250137 3.540657 5.098400 16 H 4.154489 5.663813 5.457884 4.831481 6.446157 17 H 3.190315 4.827776 4.727005 4.874111 5.775203 18 O 3.131924 4.638784 3.767490 3.154038 4.786650 19 O 2.534005 4.156714 4.351589 4.103217 5.366540 20 C 3.371146 3.856985 2.488570 3.325582 3.031131 21 H 4.367013 4.942957 3.484627 4.226738 3.968897 22 C 3.041229 3.325461 2.881481 3.854959 3.357579 23 H 3.980355 4.224721 3.957544 4.940708 4.349582 11 12 13 14 15 11 C 0.000000 12 C 2.210666 0.000000 13 C 1.330120 2.211758 0.000000 14 H 1.077018 3.218619 2.203364 0.000000 15 H 3.097633 1.091719 3.100075 4.059702 0.000000 16 H 2.760395 1.104907 2.758504 3.678478 1.813317 17 H 2.205171 3.219705 1.077373 2.780538 4.062379 18 O 1.391592 1.426514 2.234350 2.114393 2.071481 19 O 2.233723 1.426639 1.394418 3.293831 2.070714 20 C 3.906501 5.435324 4.213062 3.612152 5.766052 21 H 4.319120 6.122601 4.729914 3.774735 6.571638 22 C 4.355111 5.602627 4.203404 4.341670 5.883923 23 H 5.097530 6.462523 4.829801 5.009673 6.818399 16 17 18 19 20 16 H 0.000000 17 H 3.675693 0.000000 18 O 2.073297 3.295035 0.000000 19 O 2.072757 2.117137 2.293400 0.000000 20 C 6.373025 4.271443 4.590294 5.029548 0.000000 21 H 6.969607 4.692398 5.153133 5.736738 1.087423 22 C 6.571774 4.015991 5.101204 4.869178 1.466789 23 H 7.375465 4.419960 5.997140 5.595650 2.203423 21 22 23 21 H 0.000000 22 C 2.203742 0.000000 23 H 2.508626 1.087211 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8355662 0.6646270 0.6411877 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.9478163645 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.23D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000270 0.000110 0.000129 Rot= 1.000000 0.000031 -0.000109 0.000014 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.548780691 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.16D-02 2.61D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.26D-05 1.55D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.16D-07 6.83D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.11D-10 1.81D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.96D-13 6.49D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.78D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 386 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 -0.000047255 -0.000006167 0.000011965 2 6 0.000258572 0.000024926 0.000246310 3 1 0.000033877 0.000032689 0.000033198 4 1 -0.000020650 -0.000030709 -0.000003460 5 6 0.000114899 0.000055644 0.000108999 6 1 0.000060837 0.000030744 0.000005642 7 1 -0.000009419 0.000019144 -0.000027682 8 6 0.000338838 0.000063389 0.000192222 9 1 0.000124056 -0.000026869 0.000011483 10 1 -0.000012671 -0.000030420 -0.000083989 11 6 -0.000209316 0.000001575 -0.000107470 12 6 -0.000002308 -0.000029326 0.000046687 13 6 -0.000393115 0.000067391 -0.000299686 14 1 -0.000019678 0.000005079 -0.000008234 15 1 0.000015552 -0.000020235 -0.000023008 16 1 0.000024957 0.000008591 0.000034223 17 1 -0.000071762 0.000040283 -0.000012760 18 8 0.000128447 -0.000114419 0.000075663 19 8 -0.000353311 -0.000009751 -0.000318035 20 6 -0.000095792 -0.000074648 -0.000067629 21 1 -0.000046012 -0.000036436 0.000017948 22 6 0.000163368 0.000020655 0.000145164 23 1 0.000017887 0.000008869 0.000022451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393115 RMS 0.000120436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 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 9 Maximum DWI gradient std dev = 0.089004156 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26328 NET REACTION COORDINATE UP TO THIS POINT = 16.59333 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784493 1.421286 0.264732 2 6 0 2.003144 -1.419215 0.445168 3 1 0 2.137894 -2.494749 0.535135 4 1 0 1.662658 2.497061 0.160534 5 6 0 1.024759 -0.743553 1.377618 6 1 0 0.009587 -0.909974 0.988887 7 1 0 1.046000 -1.224586 2.362545 8 6 0 1.290227 0.769354 1.535534 9 1 0 0.379834 1.267573 1.886056 10 1 0 2.047619 0.936733 2.319096 11 6 0 -1.437324 0.676014 -1.236668 12 6 0 -2.860722 -0.003946 0.311998 13 6 0 -1.513643 -0.649373 -1.319017 14 1 0 -0.922866 1.410021 -1.833785 15 1 0 -2.880480 -0.066733 1.401744 16 1 0 -3.881449 0.075060 -0.103664 17 1 0 -1.082128 -1.360957 -2.003299 18 8 0 -2.095662 1.128402 -0.097161 19 8 0 -2.219861 -1.157756 -0.229508 20 6 0 2.433100 0.712528 -0.672969 21 1 0 2.833004 1.201482 -1.558107 22 6 0 2.637286 -0.731724 -0.518239 23 1 0 3.304475 -1.238570 -1.211050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.854612 0.000000 3 H 3.941236 1.087670 0.000000 4 H 1.087655 3.941341 5.028355 0.000000 5 C 2.549949 1.511033 2.239539 3.519914 0.000000 6 H 3.018189 2.128198 2.692043 3.876429 1.099719 7 H 3.456419 2.151822 2.478906 4.368041 1.096323 8 C 1.511374 2.546956 3.517628 2.239264 1.544118 9 H 2.150671 3.454001 4.367016 2.476834 2.172341 10 H 2.127072 3.010660 3.868557 2.691135 2.180822 11 C 3.631768 4.365247 5.096588 3.857237 3.861543 12 C 4.859171 5.067338 5.589280 5.170972 4.096282 13 C 4.203997 4.009089 4.491883 4.709353 3.704618 14 H 3.425448 4.664734 5.497932 3.441497 4.329461 15 H 5.026825 5.156940 5.641839 5.362252 3.963529 16 H 5.835318 6.096106 6.576053 6.055825 5.189913 17 H 4.593730 3.939199 4.254136 5.205798 4.031223 18 O 3.907986 4.856407 5.608032 4.008068 3.926349 19 O 4.788589 4.284544 4.621932 5.346380 3.644445 20 C 1.342502 2.445286 3.439955 2.114915 2.882448 21 H 2.114339 3.401446 4.304296 2.449890 3.958711 22 C 2.444535 1.342734 2.113586 3.440304 2.488907 23 H 3.400457 2.114037 2.447051 4.304852 3.484731 6 7 8 9 10 6 H 0.000000 7 H 1.749306 0.000000 8 C 2.181514 2.172416 0.000000 9 H 2.384052 2.623295 1.095401 0.000000 10 H 3.055054 2.382526 1.102555 1.754562 0.000000 11 C 3.092249 4.767967 3.890160 3.661066 4.985605 12 C 3.085083 4.577902 4.396068 3.820422 5.385641 13 C 2.777510 4.520679 4.245342 4.187174 5.332371 14 H 3.770851 5.331676 4.081732 3.943923 5.127787 15 H 3.038749 4.204879 4.255789 3.555921 5.112205 16 H 4.159822 5.661361 5.469482 4.851762 6.462669 17 H 3.216893 4.858818 4.763363 4.916663 5.810145 18 O 3.125148 4.632143 3.776089 3.174996 4.800189 19 O 2.552708 4.170018 4.376053 4.137178 5.393853 20 C 3.356738 3.858860 2.487342 3.327549 3.025114 21 H 4.349380 4.944765 3.483892 4.229027 3.964798 22 C 3.034469 3.327765 2.878504 3.856671 3.343938 23 H 3.975422 4.227468 3.953818 4.942301 4.332846 11 12 13 14 15 11 C 0.000000 12 C 2.210605 0.000000 13 C 1.330134 2.211653 0.000000 14 H 1.077025 3.218536 2.203431 0.000000 15 H 3.097675 1.091732 3.100041 4.059766 0.000000 16 H 2.760179 1.104943 2.758331 3.678132 1.813366 17 H 2.205252 3.219546 1.077404 2.780722 4.062438 18 O 1.391596 1.426513 2.234314 2.114384 2.071474 19 O 2.233708 1.426608 1.394356 3.293840 2.070684 20 C 3.911428 5.432131 4.224799 3.618908 5.757240 21 H 4.314527 6.113008 4.730345 3.771743 6.558428 22 C 4.370391 5.607767 4.228267 4.358029 5.879991 23 H 5.113800 6.469438 4.855211 5.027250 6.815685 16 17 18 19 20 16 H 0.000000 17 H 3.675181 0.000000 18 O 2.073308 3.295075 0.000000 19 O 2.072811 2.117088 2.293351 0.000000 20 C 6.372127 4.292545 4.584124 5.034349 0.000000 21 H 6.961904 4.700271 5.141153 5.732593 1.087414 22 C 6.581541 4.054057 5.102762 4.884337 1.466798 23 H 7.388466 4.459251 6.000399 5.611439 2.203545 21 22 23 21 H 0.000000 22 C 2.203842 0.000000 23 H 2.509301 1.087208 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8328680 0.6613519 0.6388828 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.4345958653 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.24D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000255 0.000120 0.000151 Rot= 1.000000 0.000039 -0.000113 0.000013 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.548853980 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.16D-02 2.60D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.24D-05 1.54D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.18D-07 6.84D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.13D-10 1.78D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.95D-13 6.41D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.77D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 386 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 -0.000018709 -0.000004511 0.000008270 2 6 0.000219308 0.000022635 0.000199478 3 1 0.000027332 0.000027221 0.000026057 4 1 -0.000013604 -0.000024025 -0.000002253 5 6 0.000117412 0.000043685 0.000098690 6 1 0.000042958 0.000019707 0.000006280 7 1 -0.000002459 0.000013319 -0.000013812 8 6 0.000254413 0.000055545 0.000131380 9 1 0.000080821 -0.000014997 0.000007206 10 1 -0.000005605 -0.000016678 -0.000053516 11 6 -0.000193631 -0.000003751 -0.000092999 12 6 0.000007127 -0.000031726 0.000050971 13 6 -0.000355142 0.000064936 -0.000261058 14 1 -0.000018902 0.000004953 -0.000007345 15 1 0.000015489 -0.000019624 -0.000029039 16 1 0.000032876 0.000004572 0.000036648 17 1 -0.000070226 0.000045044 -0.000002094 18 8 0.000125779 -0.000113590 0.000055382 19 8 -0.000315856 -0.000001762 -0.000270240 20 6 -0.000050812 -0.000060977 -0.000041829 21 1 -0.000032026 -0.000028742 0.000015666 22 6 0.000138558 0.000012737 0.000121189 23 1 0.000014901 0.000006029 0.000016967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355142 RMS 0.000102424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 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 7 Maximum DWI gradient std dev = 0.078962574 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26331 NET REACTION COORDINATE UP TO THIS POINT = 16.85664 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784383 1.420688 0.263992 2 6 0 2.013329 -1.418051 0.454273 3 1 0 2.153462 -2.492378 0.549755 4 1 0 1.656604 2.495328 0.155702 5 6 0 1.030957 -0.741039 1.381645 6 1 0 0.017499 -0.903598 0.986262 7 1 0 1.044968 -1.221882 2.366709 8 6 0 1.300861 0.770440 1.539788 9 1 0 0.395072 1.270290 1.899512 10 1 0 2.066480 0.934477 2.316062 11 6 0 -1.445977 0.676880 -1.241602 12 6 0 -2.859870 -0.004794 0.314957 13 6 0 -1.530442 -0.647541 -1.331415 14 1 0 -0.932762 1.411804 -1.838679 15 1 0 -2.870751 -0.074322 1.404431 16 1 0 -3.883637 0.082647 -0.091522 17 1 0 -1.109651 -1.357260 -2.024309 18 8 0 -2.091837 1.125771 -0.093586 19 8 0 -2.230173 -1.158744 -0.239134 20 6 0 2.431150 0.710472 -0.674008 21 1 0 2.823847 1.196828 -1.563777 22 6 0 2.643831 -0.731820 -0.512503 23 1 0 3.313802 -1.238165 -1.202989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.854306 0.000000 3 H 3.940807 1.087627 0.000000 4 H 1.087615 3.940930 5.027858 0.000000 5 C 2.547521 1.511098 2.240367 3.516880 0.000000 6 H 3.007633 2.128617 2.697609 3.863831 1.099932 7 H 3.457070 2.152583 2.478757 4.368101 1.096247 8 C 1.511381 2.544690 3.514694 2.239974 1.543511 9 H 2.151216 3.454656 4.367087 2.476501 2.172091 10 H 2.127668 3.000579 3.856260 2.696555 2.180091 11 C 3.640781 4.385376 5.119484 3.858137 3.876483 12 C 4.858362 5.075901 5.601491 5.164737 4.101027 13 C 4.220303 4.042361 4.529169 4.716609 3.732319 14 H 3.435721 4.684565 5.520147 3.443311 4.342973 15 H 5.020551 5.153896 5.640938 5.353445 3.958328 16 H 5.834655 6.109353 6.594585 6.047844 5.196337 17 H 4.618306 3.987489 4.308388 5.219870 4.069700 18 O 3.903834 4.860408 5.614931 3.998580 3.925956 19 O 4.798256 4.307593 4.649428 5.349315 3.665566 20 C 1.342594 2.445036 3.439906 2.115196 2.879781 21 H 2.114554 3.401038 4.304263 2.450544 3.955414 22 C 2.444358 1.342796 2.113863 3.440291 2.487819 23 H 3.400096 2.114263 2.447765 4.304802 3.484085 6 7 8 9 10 6 H 0.000000 7 H 1.750038 0.000000 8 C 2.180783 2.172241 0.000000 9 H 2.387964 2.617548 1.095310 0.000000 10 H 3.056994 2.386617 1.102579 1.754961 0.000000 11 C 3.098879 4.778076 3.910244 3.688928 5.006065 12 C 3.088325 4.575889 4.406006 3.838138 5.399591 13 C 2.798806 4.542987 4.274431 4.221915 5.361411 14 H 3.774171 5.341630 4.100544 3.969539 5.146374 15 H 3.033901 4.192343 4.258438 3.566327 5.121035 16 H 4.165713 5.660022 5.478436 4.866422 6.475027 17 H 3.246508 4.893031 4.800049 4.956267 5.846255 18 O 3.119889 4.626454 3.782139 3.190304 4.809844 19 O 2.572688 4.185804 4.399377 4.167244 5.419578 20 C 3.344762 3.860240 2.486372 3.328967 3.020544 21 H 4.334753 4.946038 3.483305 4.230688 3.961766 22 C 3.028766 3.329622 2.876153 3.857873 3.333266 23 H 3.971193 4.229730 3.950855 4.943364 4.319712 11 12 13 14 15 11 C 0.000000 12 C 2.210576 0.000000 13 C 1.330147 2.211570 0.000000 14 H 1.077035 3.218484 2.203506 0.000000 15 H 3.097705 1.091745 3.099978 4.059819 0.000000 16 H 2.760069 1.104975 2.758267 3.677891 1.813409 17 H 2.205327 3.219409 1.077436 2.780910 4.062470 18 O 1.391610 1.426520 2.234283 2.114384 2.071469 19 O 2.233701 1.426582 1.394284 3.293863 2.070657 20 C 3.918598 5.429969 4.239175 3.628254 5.748563 21 H 4.313414 6.105586 4.734504 3.772783 6.546338 22 C 4.386634 5.612842 4.254678 4.375601 5.875165 23 H 5.130729 6.476079 4.881806 5.045764 6.811892 16 17 18 19 20 16 H 0.000000 17 H 3.674778 0.000000 18 O 2.073321 3.295121 0.000000 19 O 2.072869 2.117033 2.293323 0.000000 20 C 6.372597 4.316955 4.578950 5.040934 0.000000 21 H 6.956959 4.712522 5.131322 5.731188 1.087402 22 C 6.591542 4.094553 5.104184 4.900297 1.466808 23 H 7.401556 4.500632 6.003324 5.627698 2.203651 21 22 23 21 H 0.000000 22 C 2.203921 0.000000 23 H 2.509863 1.087206 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8300780 0.6579802 0.6364601 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 597.8972688816 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.25D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000230 0.000128 0.000161 Rot= 1.000000 0.000046 -0.000111 0.000011 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.548915096 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.17D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.16D-02 2.59D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.21D-05 1.53D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.18D-07 6.84D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.13D-10 1.76D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.94D-13 6.34D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.76D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 386 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 -0.000001289 -0.000002849 0.000000979 2 6 0.000181281 0.000019384 0.000160093 3 1 0.000021565 0.000022634 0.000020422 4 1 -0.000008471 -0.000018794 -0.000002181 5 6 0.000102521 0.000032808 0.000077945 6 1 0.000031189 0.000012181 0.000005601 7 1 0.000000321 0.000009842 -0.000007228 8 6 0.000177716 0.000046001 0.000080598 9 1 0.000047532 -0.000006467 0.000004426 10 1 -0.000000644 -0.000007521 -0.000030989 11 6 -0.000173449 -0.000008771 -0.000074078 12 6 0.000014147 -0.000033822 0.000052564 13 6 -0.000313031 0.000062656 -0.000219185 14 1 -0.000017503 0.000004806 -0.000005744 15 1 0.000014566 -0.000018912 -0.000035442 16 1 0.000040940 0.000000579 0.000038222 17 1 -0.000068131 0.000049991 0.000009428 18 8 0.000123512 -0.000112280 0.000038242 19 8 -0.000277379 0.000006351 -0.000221254 20 6 -0.000012576 -0.000049313 -0.000021882 21 1 -0.000019709 -0.000021552 0.000012079 22 6 0.000123927 0.000008447 0.000103385 23 1 0.000012966 0.000004602 0.000013998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313031 RMS 0.000086082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 7 Maximum DWI gradient std dev = 0.079439087 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26330 NET REACTION COORDINATE UP TO THIS POINT = 17.11994 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784865 1.420168 0.263033 2 6 0 2.023452 -1.416857 0.463085 3 1 0 2.168429 -2.490029 0.563781 4 1 0 1.651926 2.493743 0.150783 5 6 0 1.036954 -0.738731 1.385341 6 1 0 0.025251 -0.899021 0.984007 7 1 0 1.044796 -1.218781 2.370796 8 6 0 1.309307 0.771900 1.542823 9 1 0 0.406571 1.272722 1.908609 10 1 0 2.080613 0.934340 2.313813 11 6 0 -1.455041 0.677725 -1.246543 12 6 0 -2.858433 -0.005765 0.318694 13 6 0 -1.548196 -0.645584 -1.344031 14 1 0 -0.943286 1.413586 -1.843742 15 1 0 -2.859622 -0.082386 1.407758 16 1 0 -3.885401 0.090496 -0.077667 17 1 0 -1.138948 -1.353245 -2.045936 18 8 0 -2.087414 1.122885 -0.089572 19 8 0 -2.240815 -1.159748 -0.248709 20 6 0 2.430994 0.708500 -0.674412 21 1 0 2.818209 1.192386 -1.567906 22 6 0 2.651135 -0.731953 -0.506515 23 1 0 3.323952 -1.237942 -1.194488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.854059 0.000000 3 H 3.940457 1.087592 0.000000 4 H 1.087583 3.940603 5.027457 0.000000 5 C 2.545543 1.511155 2.241036 3.514429 0.000000 6 H 2.999114 2.128924 2.702056 3.853724 1.100138 7 H 3.457516 2.153221 2.478694 4.368054 1.096189 8 C 1.511379 2.542930 3.512377 2.240515 1.543043 9 H 2.151594 3.455095 4.367036 2.476238 2.171897 10 H 2.128191 2.992756 3.846638 2.700780 2.179553 11 C 3.650621 4.405679 5.142127 3.860529 3.891426 12 C 4.857634 5.083781 5.612573 5.159368 4.104755 13 C 4.237839 4.076420 4.566730 4.725529 3.760471 14 H 3.446935 4.704721 5.542306 3.446737 4.356696 15 H 5.013914 5.149527 5.638293 5.345138 3.951531 16 H 5.834040 6.122014 6.612066 6.040677 5.201690 17 H 4.644549 4.037327 4.363674 5.235826 4.109238 18 O 3.899648 4.863634 5.620696 3.989948 3.924622 19 O 4.808736 4.330903 4.676668 5.353599 3.686616 20 C 1.342668 2.444817 3.439861 2.115416 2.877569 21 H 2.114716 3.400694 4.304240 2.451048 3.952689 22 C 2.444228 1.342835 2.114088 3.440287 2.486915 23 H 3.399809 2.114441 2.448360 4.304752 3.483546 6 7 8 9 10 6 H 0.000000 7 H 1.750686 0.000000 8 C 2.180150 2.172169 0.000000 9 H 2.390976 2.613147 1.095242 0.000000 10 H 3.058449 2.389998 1.102600 1.755309 0.000000 11 C 3.106887 4.788638 3.928237 3.711415 5.024225 12 C 3.091308 4.573590 4.412858 3.850015 5.409111 13 C 2.821299 4.566410 4.302152 4.252138 5.389270 14 H 3.779204 5.352024 4.117616 3.990250 5.163227 15 H 3.028028 4.178913 4.257701 3.571441 5.124509 16 H 4.171270 5.658270 5.484094 4.874830 6.482636 17 H 3.277534 4.928928 4.836257 4.992270 5.882689 18 O 3.115130 4.620341 3.784920 3.199240 4.815004 19 O 2.592802 4.202443 4.420884 4.192801 5.443019 20 C 3.334978 3.861249 2.485625 3.329960 3.017161 21 H 4.322830 4.946928 3.482848 4.231857 3.959594 22 C 3.024043 3.331102 2.874345 3.858706 3.325098 23 H 3.967636 4.231568 3.948560 4.944063 4.309626 11 12 13 14 15 11 C 0.000000 12 C 2.210574 0.000000 13 C 1.330161 2.211503 0.000000 14 H 1.077048 3.218459 2.203590 0.000000 15 H 3.097730 1.091757 3.099900 4.059869 0.000000 16 H 2.760029 1.105003 2.758264 3.677720 1.813449 17 H 2.205398 3.219286 1.077468 2.781101 4.062487 18 O 1.391635 1.426536 2.234258 2.114391 2.071469 19 O 2.233701 1.426561 1.394208 3.293898 2.070632 20 C 3.928046 5.429040 4.256276 3.640089 5.740344 21 H 4.316110 6.100745 4.742757 3.778076 6.535854 22 C 4.404033 5.618154 4.282904 4.394471 5.869823 23 H 5.148908 6.483045 4.910303 5.065714 6.807613 16 17 18 19 20 16 H 0.000000 17 H 3.674434 0.000000 18 O 2.073337 3.295173 0.000000 19 O 2.072927 2.116973 2.293310 0.000000 20 C 6.374549 4.344693 4.574906 5.049492 0.000000 21 H 6.955095 4.729465 5.124006 5.732934 1.087389 22 C 6.602017 4.137699 5.105694 4.917381 1.466818 23 H 7.415309 4.544858 6.006432 5.645108 2.203744 21 22 23 21 H 0.000000 22 C 2.203984 0.000000 23 H 2.510321 1.087205 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8275218 0.6545960 0.6339667 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 597.3579955055 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.26D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000193 0.000135 0.000155 Rot= 1.000000 0.000052 -0.000101 0.000007 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.548965600 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008742. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.16D-02 2.60D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.14D-05 1.51D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.18D-07 6.83D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.12D-10 1.75D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.92D-13 6.27D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.76D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 386 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 0.000007145 -0.000001873 -0.000008789 2 6 0.000146786 0.000015496 0.000129248 3 1 0.000016634 0.000019169 0.000016308 4 1 -0.000004995 -0.000015252 -0.000002906 5 6 0.000078368 0.000022723 0.000052299 6 1 0.000024067 0.000007091 0.000004173 7 1 0.000000496 0.000007922 -0.000005511 8 6 0.000110410 0.000036171 0.000039246 9 1 0.000023565 -0.000001033 0.000002465 10 1 0.000001995 -0.000001706 -0.000015374 11 6 -0.000151363 -0.000013505 -0.000053235 12 6 0.000019179 -0.000035346 0.000052160 13 6 -0.000271170 0.000061675 -0.000178041 14 1 -0.000015707 0.000004690 -0.000003768 15 1 0.000013027 -0.000018222 -0.000041872 16 1 0.000048915 -0.000003192 0.000039182 17 1 -0.000065487 0.000055024 0.000021212 18 8 0.000122453 -0.000111319 0.000024242 19 8 -0.000241521 0.000014650 -0.000175344 20 6 0.000017932 -0.000039794 -0.000006931 21 1 -0.000009435 -0.000015220 0.000007892 22 6 0.000117090 0.000007367 0.000090294 23 1 0.000011616 0.000004486 0.000013052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271170 RMS 0.000072348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.093909865 at pt 571 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26321 NET REACTION COORDINATE UP TO THIS POINT = 17.38315 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785652 1.419688 0.261564 2 6 0 2.033456 -1.415634 0.471551 3 1 0 2.182833 -2.487688 0.577292 4 1 0 1.648170 2.492243 0.145332 5 6 0 1.042137 -0.736678 1.388088 6 1 0 0.032448 -0.896192 0.980911 7 1 0 1.044246 -1.215403 2.374170 8 6 0 1.315030 0.773627 1.544285 9 1 0 0.413747 1.274797 1.913015 10 1 0 2.089496 0.936029 2.312135 11 6 0 -1.464220 0.678564 -1.251190 12 6 0 -2.856353 -0.006836 0.323266 13 6 0 -1.566628 -0.643470 -1.356554 14 1 0 -0.954027 1.415369 -1.848588 15 1 0 -2.847244 -0.090896 1.411752 16 1 0 -3.886573 0.098627 -0.062225 17 1 0 -1.169624 -1.348875 -2.067746 18 8 0 -2.082251 1.119754 -0.084947 19 8 0 -2.251659 -1.160728 -0.258020 20 6 0 2.432841 0.706633 -0.674178 21 1 0 2.816544 1.188185 -1.570430 22 6 0 2.659579 -0.732064 -0.500026 23 1 0 3.335757 -1.237780 -1.184898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853866 0.000000 3 H 3.940181 1.087564 0.000000 4 H 1.087560 3.940352 5.027144 0.000000 5 C 2.543970 1.511203 2.241565 3.512500 0.000000 6 H 2.992404 2.129155 2.705536 3.845809 1.100323 7 H 3.457815 2.153738 2.478681 4.367961 1.096147 8 C 1.511374 2.541606 3.510603 2.240914 1.542690 9 H 2.151838 3.455387 4.366935 2.476020 2.171741 10 H 2.128635 2.986839 3.839301 2.703999 2.179168 11 C 3.660514 4.425748 5.164252 3.863506 3.905192 12 C 4.856644 5.090868 5.622504 5.154395 4.106670 13 C 4.255903 4.110816 4.604276 4.735323 3.787796 14 H 3.458122 4.724689 5.564049 3.450624 4.369445 15 H 5.006848 5.143943 5.634058 5.337151 3.942700 16 H 5.833025 6.133894 6.628401 6.033727 5.205125 17 H 4.671647 4.088057 4.419512 5.252796 4.148428 18 O 3.894959 4.865895 5.625224 3.981557 3.921476 19 O 4.819584 4.354246 4.703539 5.358690 3.706559 20 C 1.342726 2.444631 3.439822 2.115587 2.875786 21 H 2.114837 3.400410 4.304224 2.451429 3.950500 22 C 2.444136 1.342855 2.114266 3.440289 2.486184 23 H 3.399590 2.114579 2.448840 4.304711 3.483109 6 7 8 9 10 6 H 0.000000 7 H 1.751229 0.000000 8 C 2.179611 2.172158 0.000000 9 H 2.393199 2.609845 1.095191 0.000000 10 H 3.059516 2.392708 1.102618 1.755619 0.000000 11 C 3.114826 4.798202 3.943088 3.727525 5.039094 12 C 3.093319 4.569629 4.415930 3.855313 5.413503 13 C 2.843352 4.589342 4.327468 4.276881 5.414918 14 H 3.784509 5.361505 4.131833 4.005025 5.177299 15 H 3.021051 4.163467 4.253174 3.570776 5.122174 16 H 4.175706 5.654703 5.485724 4.876239 6.484769 17 H 3.308203 4.964841 4.870861 5.023662 5.918277 18 O 3.109991 4.612504 3.783612 3.200921 4.814897 19 O 2.611909 4.218341 4.439741 4.213023 5.463306 20 C 3.327199 3.861974 2.485069 3.330633 3.014727 21 H 4.313370 4.947539 3.482507 4.232650 3.958093 22 C 3.020253 3.332254 2.872999 3.859277 3.319002 23 H 3.964752 4.233023 3.946839 4.944517 4.302075 11 12 13 14 15 11 C 0.000000 12 C 2.210592 0.000000 13 C 1.330174 2.211446 0.000000 14 H 1.077062 3.218456 2.203678 0.000000 15 H 3.097755 1.091765 3.099813 4.059917 0.000000 16 H 2.760029 1.105025 2.758287 3.677598 1.813486 17 H 2.205462 3.219172 1.077498 2.781287 4.062491 18 O 1.391666 1.426561 2.234237 2.114405 2.071472 19 O 2.233705 1.426540 1.394130 3.293938 2.070605 20 C 3.939647 5.429503 4.275998 3.654096 5.732927 21 H 4.322797 6.098846 4.755302 3.787637 6.527477 22 C 4.422651 5.623991 4.313040 4.414548 5.864392 23 H 5.168806 6.490918 4.941259 5.087429 6.803487 16 17 18 19 20 16 H 0.000000 17 H 3.674125 0.000000 18 O 2.073354 3.295226 0.000000 19 O 2.072983 2.116910 2.293306 0.000000 20 C 6.378021 4.375488 4.572080 5.060115 0.000000 21 H 6.956551 4.751161 5.119525 5.738161 1.087377 22 C 6.613156 4.183419 5.107492 4.935846 1.466829 23 H 7.430238 4.592409 6.010214 5.664296 2.203823 21 22 23 21 H 0.000000 22 C 2.204033 0.000000 23 H 2.510682 1.087205 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8255449 0.6513064 0.6314717 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 596.8430628305 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.27D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000146 0.000140 0.000134 Rot= 1.000000 0.000058 -0.000084 0.000003 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.549007428 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=329008756. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.15D-02 2.60D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.04D-05 1.50D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.16D-07 6.81D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.10D-10 1.74D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-13 6.19D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.75D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 386 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 0.000009847 -0.000002595 -0.000020342 2 6 0.000117854 0.000011900 0.000106663 3 1 0.000012547 0.000016769 0.000013571 4 1 -0.000002772 -0.000013184 -0.000004157 5 6 0.000052346 0.000013293 0.000026534 6 1 0.000020425 0.000003623 0.000002582 7 1 -0.000000621 0.000006873 -0.000006642 8 6 0.000054196 0.000027350 0.000006978 9 1 0.000007775 0.000001468 0.000000357 10 1 0.000002219 0.000001772 -0.000005792 11 6 -0.000129475 -0.000017712 -0.000032911 12 6 0.000022493 -0.000036199 0.000050553 13 6 -0.000232676 0.000062629 -0.000140578 14 1 -0.000013699 0.000004607 -0.000001795 15 1 0.000011101 -0.000017563 -0.000047562 16 1 0.000056057 -0.000006518 0.000039526 17 1 -0.000061994 0.000059325 0.000031847 18 8 0.000122044 -0.000110643 0.000013456 19 8 -0.000210715 0.000022819 -0.000135445 20 6 0.000039806 -0.000031760 0.000004468 21 1 -0.000001594 -0.000009989 0.000004127 22 6 0.000114762 0.000008189 0.000080727 23 1 0.000010075 0.000005546 0.000013835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232676 RMS 0.000061916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 41 Maximum DWI gradient std dev = 0.119097871 at pt 569 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26307 NET REACTION COORDINATE UP TO THIS POINT = 17.64621 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001451 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -500.506565 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04244 -17.64621 2 -0.04240 -17.38315 3 -0.04235 -17.11994 4 -0.04229 -16.85664 5 -0.04222 -16.59333 6 -0.04213 -16.33006 7 -0.04203 -16.06681 8 -0.04191 -15.80354 9 -0.04178 -15.54022 10 -0.04164 -15.27684 11 -0.04149 -15.01342 12 -0.04134 -14.74999 13 -0.04118 -14.48655 14 -0.04104 -14.22311 15 -0.04091 -13.95971 16 -0.04079 -13.69641 17 -0.04070 -13.43341 18 -0.04063 -13.17132 19 -0.04057 -12.91002 20 -0.04051 -12.64770 21 -0.04045 -12.38450 22 -0.04038 -12.12106 23 -0.04031 -11.85755 24 -0.04022 -11.59404 25 -0.04013 -11.33053 26 -0.04003 -11.06703 27 -0.03992 -10.80354 28 -0.03980 -10.54006 29 -0.03967 -10.27658 30 -0.03953 -10.01310 31 -0.03937 -9.74963 32 -0.03919 -9.48615 33 -0.03900 -9.22266 34 -0.03878 -8.95918 35 -0.03855 -8.69570 36 -0.03828 -8.43222 37 -0.03798 -8.16875 38 -0.03765 -7.90527 39 -0.03728 -7.64179 40 -0.03687 -7.37829 41 -0.03641 -7.11479 42 -0.03590 -6.85128 43 -0.03534 -6.58777 44 -0.03472 -6.32426 45 -0.03403 -6.06074 46 -0.03328 -5.79723 47 -0.03245 -5.53373 48 -0.03155 -5.27022 49 -0.03056 -5.00671 50 -0.02948 -4.74319 51 -0.02831 -4.47968 52 -0.02703 -4.21616 53 -0.02565 -3.95265 54 -0.02415 -3.68913 55 -0.02255 -3.42561 56 -0.02083 -3.16210 57 -0.01900 -2.89858 58 -0.01706 -2.63507 59 -0.01503 -2.37156 60 -0.01292 -2.10806 61 -0.01077 -1.84455 62 -0.00861 -1.58105 63 -0.00650 -1.31755 64 -0.00451 -1.05404 65 -0.00274 -0.79054 66 -0.00131 -0.52704 67 -0.00035 -0.26356 68 0.00000 0.00000 69 -0.00039 0.26357 70 -0.00161 0.52706 71 -0.00373 0.79057 72 -0.00674 1.05409 73 -0.01060 1.31760 74 -0.01522 1.58112 75 -0.02049 1.84464 76 -0.02630 2.10816 77 -0.03251 2.37167 78 -0.03900 2.63519 79 -0.04565 2.89870 80 -0.05234 3.16222 81 -0.05893 3.42573 82 -0.06530 3.68923 83 -0.07131 3.95273 84 -0.07683 4.21620 85 -0.08172 4.47962 86 -0.08587 4.74296 87 -0.08920 5.00611 88 -0.09170 5.26899 89 -0.09344 5.53162 90 -0.09452 5.79417 91 -0.09501 6.05455 92 -0.09511 6.28158 -------------------------------------------------------------------------- Total number of points: 91 Total number of gradient calculations: 93 Total number of Hessian calculations: 92 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785652 1.419688 0.261564 2 6 0 2.033456 -1.415634 0.471551 3 1 0 2.182833 -2.487688 0.577292 4 1 0 1.648170 2.492243 0.145332 5 6 0 1.042137 -0.736678 1.388088 6 1 0 0.032448 -0.896192 0.980911 7 1 0 1.044246 -1.215403 2.374170 8 6 0 1.315030 0.773627 1.544285 9 1 0 0.413747 1.274797 1.913015 10 1 0 2.089496 0.936029 2.312135 11 6 0 -1.464220 0.678564 -1.251190 12 6 0 -2.856353 -0.006836 0.323266 13 6 0 -1.566628 -0.643470 -1.356554 14 1 0 -0.954027 1.415369 -1.848588 15 1 0 -2.847244 -0.090896 1.411752 16 1 0 -3.886573 0.098627 -0.062225 17 1 0 -1.169624 -1.348875 -2.067746 18 8 0 -2.082251 1.119754 -0.084947 19 8 0 -2.251659 -1.160728 -0.258020 20 6 0 2.432841 0.706633 -0.674178 21 1 0 2.816544 1.188185 -1.570430 22 6 0 2.659579 -0.732064 -0.500026 23 1 0 3.335757 -1.237780 -1.184898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853866 0.000000 3 H 3.940181 1.087564 0.000000 4 H 1.087560 3.940352 5.027144 0.000000 5 C 2.543970 1.511203 2.241565 3.512500 0.000000 6 H 2.992404 2.129155 2.705536 3.845809 1.100323 7 H 3.457815 2.153738 2.478681 4.367961 1.096147 8 C 1.511374 2.541606 3.510603 2.240914 1.542690 9 H 2.151838 3.455387 4.366935 2.476020 2.171741 10 H 2.128635 2.986839 3.839301 2.703999 2.179168 11 C 3.660514 4.425748 5.164252 3.863506 3.905192 12 C 4.856644 5.090868 5.622504 5.154395 4.106670 13 C 4.255903 4.110816 4.604276 4.735323 3.787796 14 H 3.458122 4.724689 5.564049 3.450624 4.369445 15 H 5.006848 5.143943 5.634058 5.337151 3.942700 16 H 5.833025 6.133894 6.628401 6.033727 5.205125 17 H 4.671647 4.088057 4.419512 5.252796 4.148428 18 O 3.894959 4.865895 5.625224 3.981557 3.921476 19 O 4.819584 4.354246 4.703539 5.358690 3.706559 20 C 1.342726 2.444631 3.439822 2.115587 2.875786 21 H 2.114837 3.400410 4.304224 2.451429 3.950500 22 C 2.444136 1.342855 2.114266 3.440289 2.486184 23 H 3.399590 2.114579 2.448840 4.304711 3.483109 6 7 8 9 10 6 H 0.000000 7 H 1.751229 0.000000 8 C 2.179611 2.172158 0.000000 9 H 2.393199 2.609845 1.095191 0.000000 10 H 3.059516 2.392708 1.102618 1.755619 0.000000 11 C 3.114826 4.798202 3.943088 3.727525 5.039094 12 C 3.093319 4.569629 4.415930 3.855313 5.413503 13 C 2.843352 4.589342 4.327468 4.276881 5.414918 14 H 3.784509 5.361505 4.131833 4.005025 5.177299 15 H 3.021051 4.163467 4.253174 3.570776 5.122174 16 H 4.175706 5.654703 5.485724 4.876239 6.484769 17 H 3.308203 4.964841 4.870861 5.023662 5.918277 18 O 3.109991 4.612504 3.783612 3.200921 4.814897 19 O 2.611909 4.218341 4.439741 4.213023 5.463306 20 C 3.327199 3.861974 2.485069 3.330633 3.014727 21 H 4.313370 4.947539 3.482507 4.232650 3.958093 22 C 3.020253 3.332254 2.872999 3.859277 3.319002 23 H 3.964752 4.233023 3.946839 4.944517 4.302075 11 12 13 14 15 11 C 0.000000 12 C 2.210592 0.000000 13 C 1.330174 2.211446 0.000000 14 H 1.077062 3.218456 2.203678 0.000000 15 H 3.097755 1.091765 3.099813 4.059917 0.000000 16 H 2.760029 1.105025 2.758287 3.677598 1.813486 17 H 2.205462 3.219172 1.077498 2.781287 4.062491 18 O 1.391666 1.426561 2.234237 2.114405 2.071472 19 O 2.233705 1.426540 1.394130 3.293938 2.070605 20 C 3.939647 5.429503 4.275998 3.654096 5.732927 21 H 4.322797 6.098846 4.755302 3.787637 6.527477 22 C 4.422651 5.623991 4.313040 4.414548 5.864392 23 H 5.168806 6.490918 4.941259 5.087429 6.803487 16 17 18 19 20 16 H 0.000000 17 H 3.674125 0.000000 18 O 2.073354 3.295226 0.000000 19 O 2.072983 2.116910 2.293306 0.000000 20 C 6.378021 4.375488 4.572080 5.060115 0.000000 21 H 6.956551 4.751161 5.119525 5.738161 1.087377 22 C 6.613156 4.183419 5.107492 4.935846 1.466829 23 H 7.430238 4.592409 6.010214 5.664296 2.203823 21 22 23 21 H 0.000000 22 C 2.204033 0.000000 23 H 2.510682 1.087205 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8255449 0.6513064 0.6314717 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17932 -19.17870 -10.29438 -10.23423 -10.23301 Alpha occ. eigenvalues -- -10.17971 -10.17849 -10.17813 -10.17763 -10.17588 Alpha occ. eigenvalues -- -10.17507 -1.11101 -1.01414 -0.82540 -0.76850 Alpha occ. eigenvalues -- -0.73125 -0.73046 -0.65036 -0.61084 -0.60867 Alpha occ. eigenvalues -- -0.57888 -0.53848 -0.50866 -0.49557 -0.47484 Alpha occ. eigenvalues -- -0.45022 -0.44061 -0.43284 -0.41162 -0.40497 Alpha occ. eigenvalues -- -0.38813 -0.37965 -0.37402 -0.35895 -0.34911 Alpha occ. eigenvalues -- -0.33417 -0.32306 -0.30873 -0.29749 -0.20210 Alpha occ. eigenvalues -- -0.19847 Alpha virt. eigenvalues -- -0.01462 0.03568 0.08595 0.09824 0.11543 Alpha virt. eigenvalues -- 0.11657 0.13059 0.13654 0.14398 0.14741 Alpha virt. eigenvalues -- 0.15797 0.16853 0.17275 0.17745 0.18657 Alpha virt. eigenvalues -- 0.19762 0.20014 0.22934 0.24034 0.26316 Alpha virt. eigenvalues -- 0.26998 0.32094 0.34301 0.38945 0.41418 Alpha virt. eigenvalues -- 0.45642 0.48444 0.49151 0.49784 0.52122 Alpha virt. eigenvalues -- 0.53514 0.55170 0.55372 0.56363 0.58327 Alpha virt. eigenvalues -- 0.59252 0.60288 0.60831 0.63174 0.63875 Alpha virt. eigenvalues -- 0.64660 0.66122 0.66435 0.68533 0.70202 Alpha virt. eigenvalues -- 0.73041 0.73772 0.75137 0.78409 0.79139 Alpha virt. eigenvalues -- 0.81798 0.82443 0.82976 0.83801 0.84372 Alpha virt. eigenvalues -- 0.84769 0.86276 0.87133 0.88766 0.89466 Alpha virt. eigenvalues -- 0.91133 0.92602 0.95390 0.96361 1.00979 Alpha virt. eigenvalues -- 1.01527 1.01949 1.04768 1.05431 1.07942 Alpha virt. eigenvalues -- 1.08954 1.13967 1.16119 1.18832 1.21421 Alpha virt. eigenvalues -- 1.25446 1.29575 1.32791 1.33850 1.36078 Alpha virt. eigenvalues -- 1.36338 1.39387 1.41742 1.42766 1.43651 Alpha virt. eigenvalues -- 1.49689 1.51222 1.52855 1.53533 1.66894 Alpha virt. eigenvalues -- 1.67856 1.69830 1.71883 1.76849 1.77490 Alpha virt. eigenvalues -- 1.82183 1.83626 1.86484 1.86892 1.87357 Alpha virt. eigenvalues -- 1.87986 1.89571 1.90040 1.92618 1.93999 Alpha virt. eigenvalues -- 1.95300 1.96043 1.96493 1.99880 2.03076 Alpha virt. eigenvalues -- 2.03648 2.05279 2.06449 2.08196 2.09795 Alpha virt. eigenvalues -- 2.10759 2.13471 2.18473 2.18883 2.23450 Alpha virt. eigenvalues -- 2.25861 2.32626 2.34227 2.35456 2.38613 Alpha virt. eigenvalues -- 2.39387 2.40637 2.42257 2.44005 2.45182 Alpha virt. eigenvalues -- 2.45557 2.46573 2.47406 2.48528 2.50414 Alpha virt. eigenvalues -- 2.51572 2.52751 2.54409 2.56768 2.58821 Alpha virt. eigenvalues -- 2.60013 2.61476 2.63891 2.66654 2.67891 Alpha virt. eigenvalues -- 2.68830 2.70908 2.72365 2.77843 2.78488 Alpha virt. eigenvalues -- 2.82288 2.83125 2.83412 2.89683 2.90029 Alpha virt. eigenvalues -- 2.93950 3.01462 3.02338 3.04802 3.14270 Alpha virt. eigenvalues -- 3.23656 3.25513 3.25862 3.27741 3.27886 Alpha virt. eigenvalues -- 3.28745 3.33748 3.40814 3.44551 3.49592 Alpha virt. eigenvalues -- 3.53606 3.71867 3.77422 3.93765 4.09035 Alpha virt. eigenvalues -- 4.15903 4.24549 4.27776 4.33327 4.44015 Alpha virt. eigenvalues -- 4.51832 4.54980 4.61268 4.77708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890910 -0.037891 0.000298 0.370265 -0.028316 0.000164 2 C -0.037891 4.893138 0.369967 0.000304 0.371681 -0.038620 3 H 0.000298 0.369967 0.637667 0.000013 -0.050059 0.002118 4 H 0.370265 0.000304 0.000013 0.637901 0.003820 0.000000 5 C -0.028316 0.371681 -0.050059 0.003820 4.962147 0.357798 6 H 0.000164 -0.038620 0.002118 0.000000 0.357798 0.613430 7 H 0.003779 -0.030315 -0.004819 -0.000149 0.370250 -0.037180 8 C 0.372924 -0.028582 0.003925 -0.049743 0.367039 -0.032827 9 H -0.028774 0.003556 -0.000147 -0.004632 -0.032272 -0.007978 10 H -0.043121 0.001281 -0.000008 0.002142 -0.036076 0.006332 11 C 0.001813 -0.000492 -0.000003 -0.000061 0.001622 -0.001497 12 C 0.000007 -0.000017 0.000001 0.000000 0.000197 0.000550 13 C -0.000546 0.000805 -0.000017 0.000002 0.002105 -0.007347 14 H 0.001839 -0.000057 0.000000 0.000137 0.000013 0.000110 15 H 0.000006 -0.000004 0.000000 0.000000 0.000834 -0.001905 16 H 0.000000 0.000000 0.000000 0.000000 -0.000045 0.000353 17 H -0.000033 0.000294 0.000002 0.000000 -0.000042 -0.000238 18 O -0.000230 0.000019 0.000000 -0.000029 -0.001073 0.002575 19 O 0.000001 -0.000007 0.000001 0.000000 -0.004582 0.016590 20 C 0.657744 -0.036796 0.005218 -0.035571 -0.025925 0.002920 21 H -0.049498 0.005994 -0.000175 -0.008955 -0.000048 0.000013 22 C -0.036749 0.659744 -0.034983 0.005168 -0.039474 -0.006441 23 H 0.005967 -0.048668 -0.009011 -0.000174 0.006330 -0.000169 7 8 9 10 11 12 1 C 0.003779 0.372924 -0.028774 -0.043121 0.001813 0.000007 2 C -0.030315 -0.028582 0.003556 0.001281 -0.000492 -0.000017 3 H -0.004819 0.003925 -0.000147 -0.000008 -0.000003 0.000001 4 H -0.000149 -0.049743 -0.004632 0.002142 -0.000061 0.000000 5 C 0.370250 0.367039 -0.032272 -0.036076 0.001622 0.000197 6 H -0.037180 -0.032827 -0.007978 0.006332 -0.001497 0.000550 7 H 0.641967 -0.033174 0.000785 -0.009223 0.000026 -0.000020 8 C -0.033174 4.933541 0.371244 0.369380 -0.000467 0.000054 9 H 0.000785 0.371244 0.624933 -0.037784 -0.000448 0.000105 10 H -0.009223 0.369380 -0.037784 0.643643 0.000017 -0.000001 11 C 0.000026 -0.000467 -0.000448 0.000017 4.760845 -0.058096 12 C -0.000020 0.000054 0.000105 -0.000001 -0.058096 4.548340 13 C 0.000057 -0.000205 -0.000075 -0.000008 0.620911 -0.056245 14 H 0.000000 -0.000078 -0.000039 0.000005 0.382797 0.006064 15 H 0.000004 -0.000020 -0.000106 0.000000 0.004095 0.384191 16 H 0.000000 0.000002 0.000016 0.000000 0.009098 0.362316 17 H 0.000001 0.000004 -0.000002 0.000000 -0.040033 0.005934 18 O -0.000002 -0.000146 0.002859 0.000013 0.245886 0.258816 19 O 0.000002 0.000053 0.000033 0.000000 -0.048678 0.255019 20 C 0.000785 -0.038038 0.002889 -0.006416 0.000346 0.000006 21 H 0.000009 0.006401 -0.000161 -0.000185 -0.000015 0.000000 22 C 0.003212 -0.027073 0.000865 0.003236 -0.000132 -0.000004 23 H -0.000161 -0.000052 0.000009 0.000008 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000546 0.001839 0.000006 0.000000 -0.000033 -0.000230 2 C 0.000805 -0.000057 -0.000004 0.000000 0.000294 0.000019 3 H -0.000017 0.000000 0.000000 0.000000 0.000002 0.000000 4 H 0.000002 0.000137 0.000000 0.000000 0.000000 -0.000029 5 C 0.002105 0.000013 0.000834 -0.000045 -0.000042 -0.001073 6 H -0.007347 0.000110 -0.001905 0.000353 -0.000238 0.002575 7 H 0.000057 0.000000 0.000004 0.000000 0.000001 -0.000002 8 C -0.000205 -0.000078 -0.000020 0.000002 0.000004 -0.000146 9 H -0.000075 -0.000039 -0.000106 0.000016 -0.000002 0.002859 10 H -0.000008 0.000005 0.000000 0.000000 0.000000 0.000013 11 C 0.620911 0.382797 0.004095 0.009098 -0.040033 0.245886 12 C -0.056245 0.006064 0.384191 0.362316 0.005934 0.258816 13 C 4.791580 -0.040317 0.005577 0.005577 0.384836 -0.049084 14 H -0.040317 0.554827 -0.000210 0.000047 0.000862 -0.033474 15 H 0.005577 -0.000210 0.612999 -0.063328 -0.000196 -0.030655 16 H 0.005577 0.000047 -0.063328 0.697908 -0.000049 -0.055157 17 H 0.384836 0.000862 -0.000196 -0.000049 0.555253 0.002686 18 O -0.049084 -0.033474 -0.030655 -0.055157 0.002686 8.188772 19 O 0.234924 0.002649 -0.030803 -0.053177 -0.033220 -0.043996 20 C -0.000361 0.001092 0.000001 0.000000 -0.000062 -0.000063 21 H -0.000010 0.000058 0.000000 0.000000 -0.000002 0.000000 22 C 0.000315 -0.000061 -0.000001 0.000000 0.000208 0.000009 23 H -0.000001 0.000000 0.000000 0.000000 0.000002 0.000000 19 20 21 22 23 1 C 0.000001 0.657744 -0.049498 -0.036749 0.005967 2 C -0.000007 -0.036796 0.005994 0.659744 -0.048668 3 H 0.000001 0.005218 -0.000175 -0.034983 -0.009011 4 H 0.000000 -0.035571 -0.008955 0.005168 -0.000174 5 C -0.004582 -0.025925 -0.000048 -0.039474 0.006330 6 H 0.016590 0.002920 0.000013 -0.006441 -0.000169 7 H 0.000002 0.000785 0.000009 0.003212 -0.000161 8 C 0.000053 -0.038038 0.006401 -0.027073 -0.000052 9 H 0.000033 0.002889 -0.000161 0.000865 0.000009 10 H 0.000000 -0.006416 -0.000185 0.003236 0.000008 11 C -0.048678 0.000346 -0.000015 -0.000132 0.000000 12 C 0.255019 0.000006 0.000000 -0.000004 0.000000 13 C 0.234924 -0.000361 -0.000010 0.000315 -0.000001 14 H 0.002649 0.001092 0.000058 -0.000061 0.000000 15 H -0.030803 0.000001 0.000000 -0.000001 0.000000 16 H -0.053177 0.000000 0.000000 0.000000 0.000000 17 H -0.033220 -0.000062 -0.000002 0.000208 0.000002 18 O -0.043996 -0.000063 0.000000 0.000009 0.000000 19 O 8.191500 -0.000002 0.000000 0.000005 0.000000 20 C -0.000002 4.792172 0.370637 0.432881 -0.047178 21 H 0.000000 0.370637 0.655665 -0.047005 -0.005790 22 C 0.000005 0.432881 -0.047005 4.789708 0.371022 23 H 0.000000 -0.047178 -0.005790 0.371022 0.653329 Mulliken charges: 1 1 C -0.080561 2 C -0.085334 3 H 0.080013 4 H 0.079561 5 C -0.225925 6 H 0.131250 7 H 0.094167 8 C -0.214160 9 H 0.105121 10 H 0.106765 11 C 0.122465 12 C 0.292786 13 C 0.107528 14 H 0.123739 15 H 0.119521 16 H 0.096439 17 H 0.123793 18 O -0.487726 19 O -0.486311 20 C -0.076279 21 H 0.073064 22 C -0.074452 23 H 0.074538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001000 2 C -0.005321 5 C -0.000508 8 C -0.002274 11 C 0.246204 12 C 0.508745 13 C 0.231321 18 O -0.487726 19 O -0.486311 20 C -0.003215 22 C 0.000086 APT charges: 1 1 C -0.568008 2 C -0.669480 3 H 0.538080 4 H 0.445946 5 C -0.636990 6 H 0.124753 7 H 0.495518 8 C -0.857626 9 H 0.268396 10 H 0.559297 11 C -0.319611 12 C -0.601935 13 C -0.250478 14 H 0.387912 15 H 0.367453 16 H 0.613700 17 H 0.444707 18 O -0.325594 19 O -0.296552 20 C -0.437771 21 H 0.524893 22 C -0.423154 23 H 0.616541 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.122061 2 C -0.131400 5 C -0.016719 8 C -0.029934 11 C 0.068302 12 C 0.379219 13 C 0.194229 18 O -0.325594 19 O -0.296552 20 C 0.087123 22 C 0.193388 Electronic spatial extent (au): = 1993.4605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4789 Y= 0.0844 Z= -0.4625 Tot= 0.6711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.5151 YY= -65.5594 ZZ= -60.0035 XY= -0.6309 XZ= -2.7748 YZ= -0.4720 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8224 YY= -1.8667 ZZ= 3.6892 XY= -0.6309 XZ= -2.7748 YZ= -0.4720 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.8244 YYY= 0.2870 ZZZ= -7.7125 XYY= 2.9387 XXY= -1.4185 XXZ= -0.2223 XZZ= -9.2148 YZZ= -0.7063 YYZ= -5.5455 XYZ= -0.2591 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1694.6745 YYYY= -452.5361 ZZZZ= -448.9904 XXXY= -12.3645 XXXZ= -146.8064 YYYX= -3.6465 YYYZ= -2.1155 ZZZX= -97.0232 ZZZY= 1.9369 XXYY= -381.4486 XXZZ= -350.1885 YYZZ= -143.4169 XXYZ= 1.2053 YYXZ= -28.2414 ZZXY= 4.0695 N-N= 5.968430628305D+02 E-N=-2.358718342619D+03 KE= 4.958822121333D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.437 -2.075 174.569 -33.109 -0.802 136.598 This type of calculation cannot be archived. TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 2 days 4 hours 35 minutes 43.5 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 8 Scr= 2 Normal termination of Gaussian 09 at Mon Jan 29 02:19:02 2018.