Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557508/Gau-1299.inp" -scrdir="/scratch/webmo-13362/557508/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1300. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 1-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) IRC=(stepsize=5,maxcycle=100,Tight,maxpoints=10 0,CalcFC,recalc=(predictor=5,corrector=5)) SCRF=(PCM,Solvent=Water) Ge om=Connectivity int=ultrafine ---------------------------------------------------------------------- 1/6=100,7=10,10=4,18=10,26=6,38=1,39=5,42=100,44=3,57=2,71=5,162=5,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=2,72=1,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/6=100,7=10,10=4,18=10,26=6,39=5,42=100,44=3,71=5,162=5/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=2,72=1,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; 1/6=100,7=10,18=10,26=6,39=5,42=100,44=3,71=5,162=5/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ---------------------------------------------------------------------- C7H15O(+1) cis (1R,2S) protonated 2-methylcyclohexanol loss H2O Hshift ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 O 5 B11 6 A10 1 D9 0 H 12 B12 5 A11 6 D10 0 H 12 B13 5 A12 6 D11 0 H 5 B14 6 A13 1 D12 0 H 4 B15 3 A14 2 D13 0 H 4 B16 3 A15 2 D14 0 H 3 B17 2 A16 1 D15 0 H 3 B18 2 A17 1 D16 0 H 2 B19 1 A18 6 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53174 B2 1.53033 B3 1.53167 B4 1.4839 B5 1.51671 B6 1.50985 B7 1.09224 B8 1.08946 B9 1.08925 B10 1.22499 B11 2.68076 B12 0.96548 B13 0.96543 B14 1.08483 B15 1.09742 B16 1.09338 B17 1.09349 B18 1.09056 B19 1.09493 B20 1.09092 B21 1.09529 B22 1.09135 A1 111.30995 A2 111.29023 A3 113.86001 A4 113.56808 A5 117.89781 A6 107.9151 A7 110.75129 A8 112.19343 A9 108.18315 A10 99.95662 A11 118.16887 A12 116.26716 A13 117.29924 A14 112.04447 A15 112.38259 A16 109.50523 A17 110.70526 A18 109.54524 A19 109.10093 A20 110.50786 A21 111.20704 D1 58.07045 D2 -42.44913 D3 -47.95944 D4 -173.08352 D5 -65.31684 D6 52.64228 D7 175.25206 D8 -51.18018 D9 98.94078 D10 -161.22324 D11 -35.37614 D12 178.18164 D13 79.70486 D14 -163.05574 D15 -62.53814 D16 179.74893 D17 73.70174 D18 -169.92552 D19 70.96421 D20 -171.19597 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 = 100 Step size = 0.050 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 100 Initial Hessian = CalcFC Hessian evaluation = Analytic every 5 predictor steps = Analytic every 5 corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.531744 3 6 0 1.425698 0.000000 2.087886 4 6 0 2.218106 1.211209 1.586821 5 6 0 2.011800 1.510022 0.148038 6 6 0 0.930951 1.032455 -0.606438 7 6 0 0.890545 1.227601 -2.103079 8 1 0 1.239754 0.304896 -2.571765 9 1 0 -0.128803 1.410937 -2.441069 10 1 0 1.532968 2.044646 -2.428970 11 1 0 0.687508 2.116530 -0.090572 12 8 0 3.983827 -0.000792 -0.859442 13 1 0 4.797049 -0.089944 -0.346721 14 1 0 3.747562 -0.904450 -1.103658 15 1 0 2.673965 2.225017 -0.328599 16 1 0 1.977402 2.122250 2.149313 17 1 0 3.296392 1.086591 1.718143 18 1 0 1.938585 -0.914590 1.777738 19 1 0 1.414192 0.004470 3.178374 20 1 0 -0.541605 0.878264 1.898053 21 1 0 -0.545753 -0.874539 1.888729 22 1 0 0.334598 -0.969774 -0.383719 23 1 0 -1.005457 0.155725 -0.394785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531744 0.000000 3 C 2.528217 1.530329 0.000000 4 C 2.984128 2.527856 1.531667 0.000000 5 C 2.519805 2.870914 2.527191 1.483897 0.000000 6 C 1.516708 2.550384 2.927477 2.549334 1.401976 7 C 2.592878 3.938529 4.399725 3.921485 2.530711 8 H 2.871224 4.297528 4.673316 4.367198 3.073387 9 H 2.822437 4.217888 4.991858 4.666023 3.360874 10 H 3.525686 4.713579 4.959241 4.158198 2.675083 11 H 2.227234 2.753957 3.125748 2.444582 1.475986 12 O 4.075478 4.646359 3.902662 3.251295 2.680759 13 H 4.810404 5.152514 4.159497 3.475993 3.249968 14 H 4.010026 4.669860 4.049078 3.748856 3.226342 15 H 3.494105 3.944828 3.514011 2.214599 1.084834 16 H 3.610209 2.965713 2.193649 1.097421 2.093110 17 H 3.872841 3.475864 2.194741 1.093378 2.072366 18 H 2.784769 2.157568 1.093490 2.152580 2.922332 19 H 3.478796 2.170564 1.090558 2.153030 3.436097 20 H 2.160391 1.094927 2.162790 2.797092 3.159359 21 H 2.151735 1.090918 2.165895 3.475688 3.906048 22 H 1.095289 2.172882 2.870503 3.491034 3.040585 23 H 1.091352 2.178694 3.478278 3.928380 3.351509 6 7 8 9 10 6 C 0.000000 7 C 1.509850 0.000000 8 H 2.118304 1.092245 0.000000 9 H 2.152254 1.089459 1.764471 0.000000 10 H 2.169925 1.089254 1.770054 1.778544 0.000000 11 H 1.224990 2.209435 3.121428 2.586322 2.487584 12 O 3.232903 3.553024 3.248912 4.626905 3.557238 13 H 4.034098 4.481238 4.214388 5.559043 4.421137 14 H 3.454290 3.702300 3.147531 4.709128 3.918933 15 H 2.130139 2.706327 3.282624 3.602883 2.397074 16 H 3.142750 4.479341 5.112287 5.100360 4.600459 17 H 3.316914 4.517712 4.821215 5.397796 4.607177 18 H 3.238921 4.555010 4.570962 5.242185 5.159263 19 H 3.951592 5.446467 5.760624 5.994758 5.968143 20 H 2.909411 4.264053 4.845748 4.391142 4.938363 21 H 3.470323 4.734604 4.947233 4.913695 5.611172 22 H 2.100991 2.844949 2.689171 3.180442 3.834823 23 H 2.136149 2.768034 3.130890 2.555652 3.761586 11 12 13 14 15 11 H 0.000000 12 O 3.992484 0.000000 13 H 4.671452 0.965485 0.000000 14 H 4.417758 0.965432 1.528986 0.000000 15 H 2.003606 2.636619 3.141155 3.398071 0.000000 16 H 2.584752 4.193526 4.367425 4.782907 2.576007 17 H 3.337439 2.880784 2.810671 3.482866 2.423341 18 H 3.774051 3.460168 3.655706 3.402197 3.851568 19 H 3.959151 4.786127 4.886608 4.960499 4.337824 20 H 2.645497 5.371783 5.871768 5.530397 4.136619 21 H 3.792764 5.369635 5.844516 5.233338 4.989026 22 H 3.120216 3.805537 4.548510 3.488682 3.960097 23 H 2.608339 5.013319 5.807903 4.921144 4.221907 16 17 18 19 20 16 H 0.000000 17 H 1.731541 0.000000 18 H 3.059734 2.419074 0.000000 19 H 2.420984 2.616475 1.755403 0.000000 20 H 2.820643 3.847855 3.062701 2.495571 0.000000 21 H 3.926189 4.317084 2.487138 2.505439 1.752832 22 H 4.321535 4.173570 2.692159 3.847490 3.064222 23 H 4.386012 4.882303 3.812193 4.317991 2.448332 21 22 23 21 H 0.000000 22 H 2.438874 0.000000 23 H 2.547000 1.750034 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0690487 1.6368462 1.1453853 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6098464117 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 8.99D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8256843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1559 768. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1606 207. Error on total polarization charges = 0.01060 SCF Done: E(RB3LYP) = -350.907863516 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.87155052D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.05D-01 8.91D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 4.95D-03 1.06D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 5.72D-05 1.17D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 1.56D-07 5.73D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.44D-10 1.49D-06. 37 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.20D-13 4.79D-08. 3 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.82D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 370 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 -- -19.14684 -10.29318 -10.26507 -10.20899 -10.19954 Alpha occ. eigenvalues -- -10.19427 -10.18520 -10.18405 -1.03280 -0.92219 Alpha occ. eigenvalues -- -0.81626 -0.79418 -0.72590 -0.67586 -0.63189 Alpha occ. eigenvalues -- -0.56631 -0.55083 -0.52982 -0.49842 -0.48136 Alpha occ. eigenvalues -- -0.47080 -0.45730 -0.43745 -0.42272 -0.41648 Alpha occ. eigenvalues -- -0.40889 -0.40691 -0.36879 -0.35324 -0.34988 Alpha occ. eigenvalues -- -0.34878 -0.33764 Alpha virt. eigenvalues -- -0.09465 -0.01339 0.00234 0.01442 0.01905 Alpha virt. eigenvalues -- 0.03274 0.03663 0.04404 0.04681 0.05276 Alpha virt. eigenvalues -- 0.06665 0.07326 0.07979 0.08283 0.08909 Alpha virt. eigenvalues -- 0.09333 0.09609 0.10657 0.11544 0.12598 Alpha virt. eigenvalues -- 0.12608 0.13330 0.13671 0.14040 0.14825 Alpha virt. eigenvalues -- 0.15530 0.15995 0.16326 0.16892 0.17423 Alpha virt. eigenvalues -- 0.17791 0.18541 0.19182 0.19952 0.20663 Alpha virt. eigenvalues -- 0.21065 0.21652 0.22206 0.22370 0.22802 Alpha virt. eigenvalues -- 0.23221 0.23884 0.25011 0.25506 0.26291 Alpha virt. eigenvalues -- 0.27278 0.27782 0.28339 0.29383 0.30022 Alpha virt. eigenvalues -- 0.30598 0.31883 0.33493 0.34065 0.36158 Alpha virt. eigenvalues -- 0.38310 0.40168 0.42044 0.43504 0.43807 Alpha virt. eigenvalues -- 0.45833 0.46467 0.47672 0.49213 0.50202 Alpha virt. eigenvalues -- 0.50578 0.50893 0.52494 0.53534 0.54062 Alpha virt. eigenvalues -- 0.54541 0.55604 0.56993 0.58033 0.59261 Alpha virt. eigenvalues -- 0.60406 0.60946 0.62372 0.63435 0.64115 Alpha virt. eigenvalues -- 0.64349 0.65166 0.66490 0.67210 0.68583 Alpha virt. eigenvalues -- 0.69795 0.71223 0.71421 0.72156 0.72733 Alpha virt. eigenvalues -- 0.73470 0.74875 0.75782 0.78087 0.80238 Alpha virt. eigenvalues -- 0.83474 0.83568 0.86622 0.89059 0.89709 Alpha virt. eigenvalues -- 0.91144 0.93057 0.95355 0.97313 0.97692 Alpha virt. eigenvalues -- 0.99630 1.01306 1.03400 1.06502 1.08377 Alpha virt. eigenvalues -- 1.09574 1.12227 1.13442 1.15605 1.16328 Alpha virt. eigenvalues -- 1.16709 1.17451 1.20799 1.21634 1.23904 Alpha virt. eigenvalues -- 1.24576 1.25027 1.27524 1.28681 1.30466 Alpha virt. eigenvalues -- 1.32107 1.33838 1.34632 1.36164 1.37906 Alpha virt. eigenvalues -- 1.39676 1.39806 1.41672 1.45064 1.49007 Alpha virt. eigenvalues -- 1.49428 1.50407 1.51269 1.56944 1.59844 Alpha virt. eigenvalues -- 1.63906 1.67017 1.70620 1.71157 1.72219 Alpha virt. eigenvalues -- 1.73130 1.76778 1.77695 1.80367 1.82831 Alpha virt. eigenvalues -- 1.84940 1.86129 1.90011 1.92069 1.95571 Alpha virt. eigenvalues -- 1.97833 2.00578 2.02671 2.03480 2.05723 Alpha virt. eigenvalues -- 2.06967 2.10631 2.14332 2.15818 2.18523 Alpha virt. eigenvalues -- 2.19537 2.21989 2.24184 2.25830 2.29309 Alpha virt. eigenvalues -- 2.30507 2.33025 2.34120 2.34862 2.36278 Alpha virt. eigenvalues -- 2.36873 2.38110 2.39382 2.40772 2.44597 Alpha virt. eigenvalues -- 2.47913 2.49078 2.51620 2.53273 2.54787 Alpha virt. eigenvalues -- 2.58160 2.58788 2.65227 2.68918 2.69747 Alpha virt. eigenvalues -- 2.72147 2.74466 2.77848 2.79187 2.80901 Alpha virt. eigenvalues -- 2.83913 2.85161 2.85936 2.86483 2.88105 Alpha virt. eigenvalues -- 2.90305 2.93150 3.01012 3.02727 3.07343 Alpha virt. eigenvalues -- 3.10184 3.14053 3.18031 3.20419 3.22275 Alpha virt. eigenvalues -- 3.24539 3.27312 3.28306 3.29862 3.33984 Alpha virt. eigenvalues -- 3.35950 3.39608 3.41979 3.43083 3.46402 Alpha virt. eigenvalues -- 3.48344 3.49559 3.50122 3.52851 3.53279 Alpha virt. eigenvalues -- 3.55543 3.56474 3.58436 3.59179 3.61485 Alpha virt. eigenvalues -- 3.61812 3.63247 3.64670 3.66447 3.68992 Alpha virt. eigenvalues -- 3.71915 3.75588 3.77253 3.78876 3.83481 Alpha virt. eigenvalues -- 3.85583 3.90411 3.94988 4.04627 4.08865 Alpha virt. eigenvalues -- 4.18250 4.19995 4.21313 4.24315 4.27900 Alpha virt. eigenvalues -- 4.30294 4.31342 4.39797 4.44172 4.52154 Alpha virt. eigenvalues -- 4.55462 4.59594 4.86545 5.01362 5.43761 Alpha virt. eigenvalues -- 5.82232 6.80868 6.82815 6.87564 6.94636 Alpha virt. eigenvalues -- 7.09434 23.73885 23.84834 23.89594 23.95635 Alpha virt. eigenvalues -- 24.05928 24.11401 24.12590 49.89357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.832055 -0.105764 -0.070810 0.267070 -0.437652 0.186548 2 C -0.105764 5.671152 -0.004721 -0.148475 0.263895 0.038279 3 C -0.070810 -0.004721 5.395884 0.082713 0.024097 -0.091399 4 C 0.267070 -0.148475 0.082713 5.803439 -0.629587 0.268512 5 C -0.437652 0.263895 0.024097 -0.629587 6.836969 -0.300856 6 C 0.186548 0.038279 -0.091399 0.268512 -0.300856 5.295907 7 C -0.020506 -0.151171 0.068828 -0.007330 -0.209730 0.095291 8 H -0.012225 -0.001472 -0.004150 0.003436 -0.066000 0.033011 9 H -0.045555 0.001198 0.000916 -0.006235 0.084204 -0.034845 10 H 0.020969 0.000809 0.000466 0.010331 -0.029574 -0.040701 11 H -0.039824 0.002444 0.001284 0.000787 -0.026764 0.344125 12 O 0.027558 -0.046759 0.016701 0.108525 -0.176410 0.055449 13 H 0.001520 0.001522 -0.002010 -0.004301 0.025243 -0.013019 14 H -0.000689 0.001610 -0.001013 -0.001747 0.005588 -0.000272 15 H 0.009255 0.002233 -0.001814 0.000637 0.388630 -0.024800 16 H 0.003715 -0.008731 -0.026879 0.417125 -0.011912 -0.028318 17 H -0.002921 0.009836 -0.039698 0.414175 -0.000862 -0.020442 18 H -0.014109 -0.064685 0.488826 -0.083536 0.020955 0.001160 19 H 0.016453 -0.032243 0.407188 -0.025119 0.003782 -0.002487 20 H -0.059779 0.431846 -0.034236 -0.012369 -0.001548 0.005990 21 H -0.021536 0.423616 -0.047364 0.017563 -0.012045 0.005598 22 H 0.447460 -0.049730 -0.003824 0.010420 -0.042451 -0.031707 23 H 0.381958 -0.014901 0.016306 -0.010061 0.046522 -0.041578 7 8 9 10 11 12 1 C -0.020506 -0.012225 -0.045555 0.020969 -0.039824 0.027558 2 C -0.151171 -0.001472 0.001198 0.000809 0.002444 -0.046759 3 C 0.068828 -0.004150 0.000916 0.000466 0.001284 0.016701 4 C -0.007330 0.003436 -0.006235 0.010331 0.000787 0.108525 5 C -0.209730 -0.066000 0.084204 -0.029574 -0.026764 -0.176410 6 C 0.095291 0.033011 -0.034845 -0.040701 0.344125 0.055449 7 C 5.567317 0.416241 0.375251 0.412410 -0.009767 0.009475 8 H 0.416241 0.492661 -0.025288 -0.022610 0.004659 0.000369 9 H 0.375251 -0.025288 0.509873 -0.019713 -0.007276 0.000051 10 H 0.412410 -0.022610 -0.019713 0.514016 -0.003553 -0.000302 11 H -0.009767 0.004659 -0.007276 -0.003553 0.494314 0.002683 12 O 0.009475 0.000369 0.000051 -0.000302 0.002683 7.935718 13 H -0.002584 -0.000033 0.000006 -0.000002 -0.000057 0.317194 14 H 0.003495 -0.000204 -0.000018 -0.000089 -0.000069 0.329929 15 H -0.014498 0.000259 -0.000409 0.004930 -0.006046 -0.008777 16 H 0.002574 -0.000038 0.000044 0.000009 -0.009173 0.000492 17 H -0.003276 0.000073 -0.000001 -0.000056 0.002183 -0.007304 18 H 0.005880 -0.000021 0.000009 0.000002 -0.000523 -0.001776 19 H -0.001271 -0.000001 -0.000000 -0.000003 -0.000013 0.000020 20 H 0.011381 -0.000012 0.000061 -0.000003 0.001520 0.000011 21 H -0.002111 0.000010 -0.000017 0.000009 0.000043 0.000080 22 H 0.010787 0.001094 -0.000062 -0.000226 0.004860 0.000113 23 H -0.022391 -0.000118 0.003099 -0.000048 -0.007154 -0.000114 13 14 15 16 17 18 1 C 0.001520 -0.000689 0.009255 0.003715 -0.002921 -0.014109 2 C 0.001522 0.001610 0.002233 -0.008731 0.009836 -0.064685 3 C -0.002010 -0.001013 -0.001814 -0.026879 -0.039698 0.488826 4 C -0.004301 -0.001747 0.000637 0.417125 0.414175 -0.083536 5 C 0.025243 0.005588 0.388630 -0.011912 -0.000862 0.020955 6 C -0.013019 -0.000272 -0.024800 -0.028318 -0.020442 0.001160 7 C -0.002584 0.003495 -0.014498 0.002574 -0.003276 0.005880 8 H -0.000033 -0.000204 0.000259 -0.000038 0.000073 -0.000021 9 H 0.000006 -0.000018 -0.000409 0.000044 -0.000001 0.000009 10 H -0.000002 -0.000089 0.004930 0.000009 -0.000056 0.000002 11 H -0.000057 -0.000069 -0.006046 -0.009173 0.002183 -0.000523 12 O 0.317194 0.329929 -0.008777 0.000492 -0.007304 -0.001776 13 H 0.388176 -0.023115 -0.000398 -0.000001 0.000306 0.000030 14 H -0.023115 0.382937 0.000210 -0.000034 0.000153 -0.000228 15 H -0.000398 0.000210 0.455211 -0.000099 -0.005645 -0.000103 16 H -0.000001 -0.000034 -0.000099 0.503147 -0.026841 0.005712 17 H 0.000306 0.000153 -0.005645 -0.026841 0.508908 -0.007849 18 H 0.000030 -0.000228 -0.000103 0.005712 -0.007849 0.548647 19 H 0.000005 0.000011 -0.000172 -0.009021 -0.001281 -0.035127 20 H 0.000000 -0.000002 -0.000127 0.000788 -0.000032 0.006315 21 H -0.000001 -0.000001 0.000081 -0.000146 -0.000219 -0.005487 22 H -0.000013 -0.000102 -0.000282 -0.000252 0.000246 0.000158 23 H 0.000004 0.000006 -0.000134 0.000179 0.000039 0.000077 19 20 21 22 23 1 C 0.016453 -0.059779 -0.021536 0.447460 0.381958 2 C -0.032243 0.431846 0.423616 -0.049730 -0.014901 3 C 0.407188 -0.034236 -0.047364 -0.003824 0.016306 4 C -0.025119 -0.012369 0.017563 0.010420 -0.010061 5 C 0.003782 -0.001548 -0.012045 -0.042451 0.046522 6 C -0.002487 0.005990 0.005598 -0.031707 -0.041578 7 C -0.001271 0.011381 -0.002111 0.010787 -0.022391 8 H -0.000001 -0.000012 0.000010 0.001094 -0.000118 9 H -0.000000 0.000061 -0.000017 -0.000062 0.003099 10 H -0.000003 -0.000003 0.000009 -0.000226 -0.000048 11 H -0.000013 0.001520 0.000043 0.004860 -0.007154 12 O 0.000020 0.000011 0.000080 0.000113 -0.000114 13 H 0.000005 0.000000 -0.000001 -0.000013 0.000004 14 H 0.000011 -0.000002 -0.000001 -0.000102 0.000006 15 H -0.000172 -0.000127 0.000081 -0.000282 -0.000134 16 H -0.009021 0.000788 -0.000146 -0.000252 0.000179 17 H -0.001281 -0.000032 -0.000219 0.000246 0.000039 18 H -0.035127 0.006315 -0.005487 0.000158 0.000077 19 H 0.560809 -0.006381 -0.004090 -0.000083 -0.000290 20 H -0.006381 0.552133 -0.033211 0.005893 -0.006839 21 H -0.004090 -0.033211 0.557635 -0.007668 -0.003559 22 H -0.000083 0.005893 -0.007668 0.522314 -0.030937 23 H -0.000290 -0.006839 -0.003559 -0.030937 0.539438 Mulliken charges: 1 1 C -0.363192 2 C -0.219788 3 C -0.175289 4 C -0.475972 5 C 0.245506 6 C 0.300555 7 C -0.534295 8 H 0.180357 9 H 0.164708 10 H 0.152929 11 H 0.251314 12 O -0.562926 13 H 0.311526 14 H 0.303643 15 H 0.201858 16 H 0.187659 17 H 0.180508 18 H 0.135675 19 H 0.129314 20 H 0.138602 21 H 0.132820 22 H 0.163991 23 H 0.150497 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048705 2 C 0.051635 3 C 0.089700 4 C -0.107805 5 C 0.447363 6 C 0.551869 7 C -0.036301 12 O 0.052243 APT charges: 1 1 C -0.635464 2 C -0.574772 3 C -0.879577 4 C -1.181787 5 C -0.287392 6 C -0.361051 7 C -1.046613 8 H 0.340248 9 H 0.320884 10 H 0.622577 11 H 0.381687 12 O -1.214935 13 H 1.005268 14 H 0.288711 15 H 0.759502 16 H 0.554982 17 H 0.698554 18 H 0.311957 19 H 0.598423 20 H 0.353085 21 H 0.360374 22 H 0.293839 23 H 0.291500 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.050125 2 C 0.138687 3 C 0.030803 4 C 0.071749 5 C 0.472110 6 C 0.020636 7 C 0.237096 12 O 0.079044 Electronic spatial extent (au): = 1773.7645 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.2153 Y= 3.9156 Z= 0.7223 Tot= 9.1293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6084 YY= -36.5924 ZZ= -42.2669 XY= 2.8032 XZ= 4.2253 YZ= 1.9509 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2142 YY= -2.7698 ZZ= -8.4443 XY= 2.8032 XZ= 4.2253 YZ= 1.9509 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -102.0613 YYY= -69.7425 ZZZ= -26.6103 XYY= -47.3479 XXY= -34.2654 XXZ= 6.0122 XZZ= -64.9622 YZZ= -23.9818 YYZ= -12.0010 XYZ= 10.4099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.1595 YYYY= -288.0775 ZZZZ= -659.7312 XXXY= -185.9816 XXXZ= 53.6763 YYYX= -107.7458 YYYZ= 28.2653 ZZZX= 2.9252 ZZZY= 30.8346 XXYY= -195.5377 XXZZ= -317.9928 YYZZ= -154.2499 XXYZ= 43.8875 YYXZ= -11.4848 ZZXY= -42.4924 N-N= 4.066098464117D+02 E-N=-1.617151942747D+03 KE= 3.492454421077D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.643 2.966 112.691 8.151 3.089 120.580 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040051 0.000022386 -0.000058582 2 6 0.000044604 -0.000060206 0.000059059 3 6 -0.000048358 0.000025332 -0.000077183 4 6 -0.000003480 0.000064400 0.000045479 5 6 -0.000074400 0.000009413 0.000012681 6 6 -0.000057621 0.000046313 -0.000092787 7 6 0.000071287 -0.000085993 0.000100268 8 1 -0.000041382 0.000035343 0.000024835 9 1 -0.000014814 -0.000007637 -0.000007158 10 1 0.000031816 -0.000011646 0.000135539 11 1 0.000089134 0.000173604 -0.000171755 12 8 0.000044385 -0.000051119 -0.000081126 13 1 0.000010428 0.000014811 -0.000056398 14 1 -0.000058658 -0.000031681 0.000028482 15 1 -0.000000546 -0.000003815 -0.000048191 16 1 0.000010390 0.000009174 -0.000043790 17 1 0.000000113 0.000001866 0.000087781 18 1 -0.000006657 -0.000051963 0.000010289 19 1 -0.000012969 -0.000007496 -0.000000151 20 1 -0.000031740 -0.000133910 0.000125441 21 1 -0.000000537 -0.000003884 -0.000002318 22 1 0.000007502 0.000058228 0.000004227 23 1 0.000001453 -0.000011521 0.000005360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173604 RMS 0.000058568 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000117( 1) 3 C 2 -0.000076( 2) 1 -0.000487( 23) 4 C 3 0.000048( 3) 2 0.000049( 24) 1 -0.001446( 44) 0 5 C 4 0.000263( 4) 3 -0.000282( 25) 2 -0.000654( 45) 0 6 C 1 0.000055( 5) 2 -0.000472( 26) 3 -0.000544( 46) 0 7 C 6 -0.000262( 6) 1 0.000264( 27) 2 -0.000102( 47) 0 8 H 7 -0.000054( 7) 6 -0.000005( 28) 1 0.000051( 48) 0 9 H 7 0.000015( 8) 6 0.000003( 29) 1 -0.000020( 49) 0 10 H 7 -0.000031( 9) 6 -0.000278( 30) 1 0.000033( 50) 0 11 H 6 0.000064( 10) 1 0.000540( 31) 2 -0.000210( 51) 0 12 O 5 0.000076( 11) 6 -0.000630( 32) 1 0.000100( 52) 0 13 H 12 -0.000023( 12) 5 0.000064( 33) 6 -0.000067( 53) 0 14 H 12 0.000037( 13) 5 -0.000106( 34) 6 -0.000037( 54) 0 15 H 5 0.000018( 14) 6 -0.000083( 35) 1 -0.000034( 55) 0 16 H 4 -0.000017( 15) 3 0.000075( 36) 2 -0.000044( 56) 0 17 H 4 0.000010( 16) 3 -0.000070( 37) 2 -0.000154( 57) 0 18 H 3 0.000037( 17) 2 -0.000033( 38) 1 -0.000067( 58) 0 19 H 3 -0.000000( 18) 2 -0.000027( 39) 1 0.000014( 59) 0 20 H 2 -0.000050( 19) 1 0.000312( 40) 6 0.000190( 60) 0 21 H 2 0.000003( 20) 1 -0.000007( 41) 6 0.000003( 61) 0 22 H 1 -0.000051( 21) 2 0.000030( 42) 3 -0.000051( 62) 0 23 H 1 -0.000005( 22) 2 -0.000008( 43) 3 -0.000021( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001445828 RMS 0.000271806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: TS HAS MORE THAN 1 IMAGINARY FREQUENCY! Supplied step size of 0.0500 bohr. Integration on MW PES will use step size of 0.0709 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 -1.520082 -0.595167 -0.178378 2 6 0 -1.520488 -0.594699 1.353355 3 6 0 -0.094885 -0.594434 1.909812 4 6 0 0.698157 0.615799 1.407503 5 6 0 0.495045 0.912628 -0.030265 6 6 0 -0.592300 0.442851 -0.783340 7 6 0 -0.629065 0.632382 -2.282119 8 1 0 -0.278720 -0.290575 -2.749106 9 1 0 -1.648053 0.815186 -2.621486 10 1 0 0.012554 1.449861 -2.608765 11 1 0 -0.852772 1.518662 -0.280723 12 8 0 2.462092 -0.594357 -1.037593 13 1 0 3.273875 -0.683308 -0.522479 14 1 0 2.224946 -1.498225 -1.280299 15 1 0 1.155372 1.630785 -0.504955 16 1 0 0.455791 1.529038 1.966532 17 1 0 1.776504 0.494317 1.542755 18 1 0 0.418139 -1.509306 1.600765 19 1 0 -0.106313 -0.588703 3.000287 20 1 0 -2.062091 0.283598 1.719552 21 1 0 -2.065960 -1.469213 1.710914 22 1 0 -1.183874 -1.564364 -0.561691 23 1 0 -2.525951 -0.440879 -0.572652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531733 0.000000 3 C 2.528186 1.530356 0.000000 4 C 2.983629 2.527968 1.531631 0.000000 5 C 2.521135 2.872074 2.526490 1.482072 0.000000 6 C 1.517973 2.550198 2.928558 2.548526 1.403614 7 C 2.593552 3.939166 4.400308 3.921110 2.532392 8 H 2.870958 4.297053 4.672435 4.364998 3.072216 9 H 2.823871 4.219408 4.993197 4.666606 3.364044 10 H 3.526740 4.714747 4.960668 4.158861 2.677701 11 H 2.219020 2.753607 3.136561 2.463869 1.498872 12 O 4.073814 4.645167 3.901965 3.248760 2.674881 13 H 4.807099 5.149031 4.156018 3.470855 3.242096 14 H 4.006867 4.666987 4.046636 3.744925 3.219838 15 H 3.495650 3.945417 3.513665 2.212858 1.084948 16 H 3.607902 2.965117 2.194446 1.097843 2.090143 17 H 3.875145 3.477353 2.195952 1.093564 2.071597 18 H 2.785265 2.157775 1.093479 2.152170 2.920948 19 H 3.478892 2.170786 1.090550 2.152896 3.435094 20 H 2.160587 1.094915 2.162646 2.797624 3.161721 21 H 2.152060 1.090947 2.165627 3.475584 3.906868 22 H 1.095130 2.172777 2.869667 3.488966 3.039190 23 H 1.091343 2.178100 3.477972 3.928417 3.354487 6 7 8 9 10 6 C 0.000000 7 C 1.511162 0.000000 8 H 2.121434 1.092093 0.000000 9 H 2.152214 1.089461 1.764672 0.000000 10 H 2.170735 1.089332 1.770213 1.777805 0.000000 11 H 1.215664 2.200255 3.113806 2.570315 2.484613 12 O 3.235700 3.550913 3.245553 4.624805 3.556352 13 H 4.035294 4.478874 4.211062 5.556680 4.420319 14 H 3.457112 3.699798 3.143908 4.706461 3.917998 15 H 2.131441 2.709120 3.283970 3.606119 2.400996 16 H 3.136892 4.475705 5.107616 5.097612 4.597399 17 H 3.320332 4.520562 4.822870 5.401060 4.610825 18 H 3.242817 4.556341 4.570809 5.244026 5.161522 19 H 3.951724 5.446846 5.759698 5.996015 5.969199 20 H 2.906908 4.264807 4.845512 4.393019 4.939499 21 H 3.471163 4.735576 4.947241 4.915568 5.612561 22 H 2.104282 2.844887 2.688239 3.181269 3.835037 23 H 2.136440 2.769899 3.132026 2.558539 3.763597 11 12 13 14 15 11 H 0.000000 12 O 4.003252 0.000000 13 H 4.683624 0.965530 0.000000 14 H 4.424150 0.965464 1.529259 0.000000 15 H 2.023732 2.634859 3.137418 3.396447 0.000000 16 H 2.600500 4.190324 4.362482 4.778718 2.570606 17 H 3.359680 2.883304 2.809647 3.484388 2.422908 18 H 3.784680 3.460608 3.653172 3.400765 3.851979 19 H 3.970292 4.785521 4.883083 4.958368 4.336439 20 H 2.643660 5.370371 5.868061 5.527448 4.137077 21 H 3.790230 5.368699 5.841193 5.230686 4.989694 22 H 3.113459 3.802692 4.544153 3.484369 3.960337 23 H 2.593174 5.012015 5.805107 4.918309 4.224750 16 17 18 19 20 16 H 0.000000 17 H 1.730467 0.000000 18 H 3.060513 2.421369 0.000000 19 H 2.422692 2.615785 1.755341 0.000000 20 H 2.819902 3.848437 3.062704 2.495247 0.000000 21 H 3.926076 4.318363 2.486864 2.505593 1.752836 22 H 4.318512 4.175009 2.691782 3.847173 3.064359 23 H 4.383927 4.884737 3.812210 4.317684 2.448312 21 22 23 21 H 0.000000 22 H 2.439644 0.000000 23 H 2.546318 1.750288 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0694620 1.6374693 1.1454326 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5910381602 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 9.22D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -2.873429 -1.123867 -0.337202 Rot= 1.000000 0.000076 0.000035 -0.000082 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8246892. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1593 291. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1524 120. Error on total polarization charges = 0.01061 SCF Done: E(RB3LYP) = -350.907878674 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.87206954D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000114249 -0.000073839 -0.000060348 2 6 0.000054243 -0.000099523 0.000058687 3 6 -0.000055320 0.000024766 -0.000031016 4 6 0.000124391 -0.000112931 -0.000097920 5 6 0.000465800 -0.000359373 0.000045481 6 6 -0.000485441 0.000686162 0.000075733 7 6 0.000208740 -0.000197883 0.000012365 8 1 -0.000015209 0.000021337 0.000036550 9 1 0.000000583 -0.000026122 -0.000030077 10 1 0.000034356 -0.000016762 0.000118955 11 1 -0.000169270 0.000175030 -0.000291683 12 8 -0.000194911 0.000116578 -0.000041440 13 1 -0.000025493 0.000029287 -0.000024853 14 1 -0.000084894 -0.000023293 0.000049338 15 1 0.000039041 -0.000021691 -0.000023341 16 1 -0.000005135 0.000024465 -0.000104723 17 1 0.000000527 0.000028521 0.000135211 18 1 -0.000005084 -0.000055268 0.000027299 19 1 -0.000012825 0.000007003 0.000003008 20 1 -0.000029567 -0.000134500 0.000121016 21 1 0.000003241 -0.000007151 0.000004342 22 1 0.000034428 0.000054573 0.000008031 23 1 0.000003552 -0.000039386 0.000009384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686162 RMS 0.000148919 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000073( 1) 3 C 2 0.000343( 2) 1 0.000542( 23) 4 C 3 -0.000043( 3) 2 0.001659( 24) 1 -0.003211( 44) 0 5 C 4 0.000033( 4) 3 -0.000284( 25) 2 -0.001639( 45) 0 6 C 1 0.000126( 5) 2 -0.000390( 26) 3 -0.003113( 46) 0 7 C 6 -0.000171( 6) 1 0.000291( 27) 2 -0.000839( 47) 0 8 H 7 -0.000039( 7) 6 -0.000046( 28) 1 0.000012( 48) 0 9 H 7 0.000004( 8) 6 0.000055( 29) 1 -0.000056( 49) 0 10 H 7 -0.000028( 9) 6 -0.000246( 30) 1 0.000047( 50) 0 11 H 6 0.000066( 10) 1 0.000271( 31) 2 -0.000782( 51) 0 12 O 5 -0.000287( 11) 6 -0.000883( 32) 1 0.000097( 52) 0 13 H 12 -0.000037( 12) 5 -0.000017( 33) 6 -0.000041( 53) 0 14 H 12 0.000030( 13) 5 -0.000165( 34) 6 -0.000054( 54) 0 15 H 5 0.000020( 14) 6 0.000002( 35) 1 -0.000084( 55) 0 16 H 4 -0.000032( 15) 3 0.000141( 36) 2 -0.000148( 56) 0 17 H 4 0.000014( 16) 3 -0.000059( 37) 2 -0.000257( 57) 0 18 H 3 0.000036( 17) 2 -0.000015( 38) 1 -0.000097( 58) 0 19 H 3 0.000003( 18) 2 -0.000026( 39) 1 -0.000013( 59) 0 20 H 2 -0.000053( 19) 1 0.000304( 40) 6 0.000187( 60) 0 21 H 2 0.000006( 20) 1 0.000006( 41) 6 0.000013( 61) 0 22 H 1 -0.000041( 21) 2 0.000014( 42) 3 -0.000098( 62) 0 23 H 1 -0.000012( 22) 2 -0.000011( 43) 3 -0.000074( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003210893 RMS 0.000676937 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 1.85D-04 Err= 3.28D-04 PEZero: N= 3 I= 2 D= 1.85D-04 Err= 2.18D-04 PEZero: N= 3 I= 1 D= 3.69D-04 Err= 1.08D-06 PEZero: N= 4 I= 3 D= 9.24D-05 Err= 1.63D-04 PEZero: N= 4 I= 2 D= 2.77D-04 Err= 4.56D-07 PEZero: N= 4 I= 1 D= 4.62D-04 Err= 1.00D-07 Maximum DWI energy std dev = 0.000000121 at pt -1 Maximum DWI gradient std dev = 0.064451806 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.520201 -0.594572 -0.178269 2 6 0 -1.520488 -0.595334 1.353575 3 6 0 -0.094932 -0.594406 1.909712 4 6 0 0.697938 0.616146 1.407658 5 6 0 0.494717 0.912966 -0.030403 6 6 0 -0.592277 0.442756 -0.783468 7 6 0 -0.628830 0.632264 -2.281834 8 1 0 -0.278996 -0.290730 -2.748939 9 1 0 -1.647599 0.815782 -2.621567 10 1 0 0.013717 1.449466 -2.607172 11 1 0 -0.849301 1.521483 -0.282151 12 8 0 2.462184 -0.594628 -1.037973 13 1 0 3.275256 -0.683193 -0.524893 14 1 0 2.223374 -1.498796 -1.278051 15 1 0 1.155966 1.629675 -0.505998 16 1 0 0.454857 1.529327 1.966367 17 1 0 1.776139 0.494870 1.543961 18 1 0 0.418226 -1.509330 1.600816 19 1 0 -0.106461 -0.588795 3.000202 20 1 0 -2.063387 0.281235 1.721747 21 1 0 -2.064838 -1.470995 1.710094 22 1 0 -1.183441 -1.563424 -0.561904 23 1 0 -2.526101 -0.440845 -0.572638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531844 0.000000 3 C 2.528054 1.530196 0.000000 4 C 2.983478 2.528245 1.531711 0.000000 5 C 2.520800 2.872528 2.526639 1.482370 0.000000 6 C 1.517682 2.550718 2.928528 2.548676 1.403481 7 C 2.593194 3.939321 4.399866 3.920832 2.531816 8 H 2.870759 4.297059 4.672166 4.365103 3.072125 9 H 2.824010 4.220090 4.993185 4.666481 3.363493 10 H 3.525701 4.714076 4.958978 4.157095 2.675618 11 H 2.222293 2.758081 3.138523 2.463541 1.496681 12 O 4.074123 4.645554 3.902267 3.249561 2.675623 13 H 4.808785 5.151264 4.158528 3.473558 3.244016 14 H 4.005184 4.664568 4.044044 3.743390 3.218924 15 H 3.495219 3.946148 3.513821 2.213393 1.084948 16 H 3.607113 2.965078 2.194475 1.097790 2.090115 17 H 3.875412 3.477433 2.195724 1.093529 2.072552 18 H 2.785575 2.157575 1.093541 2.152486 2.921343 19 H 3.478703 2.170460 1.090565 2.152937 3.435298 20 H 2.161515 1.094835 2.162614 2.799238 3.164334 21 H 2.151897 1.090965 2.165360 3.475709 3.906907 22 H 1.095106 2.172524 2.869274 3.488451 3.038292 23 H 1.091326 2.178398 3.477963 3.928514 3.354424 6 7 8 9 10 6 C 0.000000 7 C 1.510745 0.000000 8 H 2.121137 1.092012 0.000000 9 H 2.152082 1.089489 1.764558 0.000000 10 H 2.169468 1.089280 1.770328 1.778126 0.000000 11 H 1.216977 2.199556 3.113584 2.570634 2.481070 12 O 3.235841 3.550608 3.245586 4.624644 3.554672 13 H 4.036389 4.478744 4.211070 5.556749 4.418343 14 H 3.455738 3.699198 3.144009 4.706032 3.916810 15 H 2.131225 2.708121 3.282965 3.605278 2.398362 16 H 3.136673 4.475076 5.107373 5.096921 4.595459 17 H 3.320999 4.521002 4.823872 5.401535 4.609695 18 H 3.242926 4.556064 4.570720 5.244263 5.159968 19 H 3.951743 5.446444 5.759448 5.996018 5.967546 20 H 2.909700 4.267298 4.847497 4.395792 4.941525 21 H 3.471128 4.735114 4.946234 4.915966 5.611441 22 H 2.103170 2.843729 2.687172 3.180923 3.833252 23 H 2.136557 2.769937 3.131821 2.559099 3.763414 11 12 13 14 15 11 H 0.000000 12 O 4.001890 0.000000 13 H 4.683107 0.965495 0.000000 14 H 4.422130 0.965499 1.529350 0.000000 15 H 2.020621 2.633766 3.137053 3.394519 0.000000 16 H 2.599369 4.191253 4.365349 4.777387 2.571811 17 H 3.358803 2.885142 2.813421 3.484031 2.423784 18 H 3.786558 3.460874 3.655648 3.398020 3.851789 19 H 3.972270 4.785898 4.885818 4.955772 4.336908 20 H 2.651005 5.372521 5.871850 5.526628 4.140697 21 H 3.794930 5.367850 5.842294 5.226714 4.989869 22 H 3.115536 3.802077 4.544904 3.481872 3.958767 23 H 2.597455 5.012301 5.806613 4.916744 4.224821 16 17 18 19 20 16 H 0.000000 17 H 1.730409 0.000000 18 H 3.060785 2.421564 0.000000 19 H 2.422878 2.615177 1.755266 0.000000 20 H 2.821193 3.849573 3.062541 2.494186 0.000000 21 H 3.926381 4.318024 2.485763 2.505573 1.752270 22 H 4.317555 4.174968 2.691770 3.846868 3.064659 23 H 4.383404 4.885163 3.812430 4.317607 2.449429 21 22 23 21 H 0.000000 22 H 2.438725 0.000000 23 H 2.546534 1.750152 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0696330 1.6371169 1.1454320 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5885177113 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 9.22D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000057 -0.000017 0.000018 Rot= 1.000000 -0.000015 -0.000003 0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8236947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 280. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1370 664. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 280. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1461 713. Error on total polarization charges = 0.01061 SCF Done: E(RB3LYP) = -350.907879838 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.87069054D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000021998 0.000016557 0.000030814 2 6 0.000001389 -0.000184160 0.000033448 3 6 0.000001803 0.000004414 0.000036440 4 6 0.000024774 -0.000061441 -0.000105191 5 6 0.000496015 -0.000369568 -0.000000549 6 6 -0.000362275 0.000694411 0.000208193 7 6 0.000188225 -0.000119367 -0.000067262 8 1 0.000019738 -0.000017872 0.000017667 9 1 0.000023983 -0.000003622 -0.000025655 10 1 0.000018283 -0.000012823 -0.000012103 11 1 -0.000194360 -0.000026355 -0.000131114 12 8 -0.000222833 0.000071280 -0.000081118 13 1 -0.000005747 0.000013811 -0.000009962 14 1 -0.000047327 0.000006290 0.000063663 15 1 0.000033108 -0.000008322 0.000013617 16 1 -0.000029161 0.000015370 -0.000051358 17 1 -0.000002358 0.000036580 0.000043676 18 1 0.000007834 0.000001039 0.000013147 19 1 0.000003039 0.000011749 0.000002764 20 1 -0.000016034 -0.000034280 0.000018745 21 1 0.000022004 -0.000032189 -0.000006708 22 1 0.000020902 0.000013272 -0.000001577 23 1 -0.000003001 -0.000014775 0.000010423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694411 RMS 0.000136558 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000199( 1) 3 C 2 0.000345( 2) 1 0.000311( 23) 4 C 3 -0.000060( 3) 2 0.001302( 24) 1 -0.003138( 44) 0 5 C 4 0.000017( 4) 3 -0.000283( 25) 2 -0.001757( 45) 0 6 C 1 0.000107( 5) 2 -0.000760( 26) 3 -0.002717( 46) 0 7 C 6 0.000060( 6) 1 0.000187( 27) 2 -0.000845( 47) 0 8 H 7 0.000014( 7) 6 -0.000053( 28) 1 -0.000025( 48) 0 9 H 7 -0.000015( 8) 6 0.000065( 29) 1 -0.000007( 49) 0 10 H 7 0.000005( 9) 6 0.000018( 30) 1 0.000045( 50) 0 11 H 6 -0.000040( 10) 1 -0.000176( 31) 2 -0.000483( 51) 0 12 O 5 -0.000244( 11) 6 -0.000858( 32) 1 0.000063( 52) 0 13 H 12 -0.000011( 12) 5 -0.000006( 33) 6 -0.000022( 53) 0 14 H 12 -0.000010( 13) 5 -0.000117( 34) 6 -0.000075( 54) 0 15 H 5 0.000009( 14) 6 0.000060( 35) 1 -0.000037( 55) 0 16 H 4 -0.000007( 15) 3 0.000037( 36) 2 -0.000111( 56) 0 17 H 4 -0.000001( 16) 3 0.000031( 37) 2 -0.000105( 57) 0 18 H 3 -0.000001( 17) 2 0.000027( 38) 1 -0.000015( 58) 0 19 H 3 0.000003( 18) 2 0.000006( 39) 1 -0.000023( 59) 0 20 H 2 -0.000013( 19) 1 0.000051( 40) 6 0.000062( 60) 0 21 H 2 0.000013( 20) 1 -0.000024( 41) 6 0.000070( 61) 0 22 H 1 -0.000005( 21) 2 0.000007( 42) 3 -0.000047( 62) 0 23 H 1 -0.000003( 22) 2 -0.000021( 43) 3 -0.000029( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003137799 RMS 0.000627874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000448 Magnitude of corrector gradient = 0.0011215579 Magnitude of analytic gradient = 0.0011343356 Magnitude of difference = 0.0000294050 Angle between gradients (degrees)= 1.3453 Pt 1 Step number 2 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 1.85D-04 Err= 3.30D-04 PEZero: N= 3 I= 2 D= 1.85D-04 Err= 2.20D-04 PEZero: N= 3 I= 1 D= 3.69D-04 Err= 1.08D-06 PEZero: N= 4 I= 3 D= 9.24D-05 Err= 1.65D-04 PEZero: N= 4 I= 2 D= 2.77D-04 Err= 4.61D-07 PEZero: N= 4 I= 1 D= 4.62D-04 Err= 9.70D-08 Maximum DWI energy std dev = 0.000000105 at pt 38 Maximum DWI gradient std dev = 0.049000705 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06741 NET REACTION COORDINATE UP TO THIS POINT = 0.06741 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519952 -0.594803 -0.178168 2 6 0 -1.520417 -0.596283 1.353691 3 6 0 -0.094902 -0.594412 1.909993 4 6 0 0.698273 0.615469 1.406844 5 6 0 0.498498 0.910177 -0.030312 6 6 0 -0.595002 0.447798 -0.781933 7 6 0 -0.627590 0.631422 -2.282418 8 1 0 -0.277170 -0.292168 -2.747548 9 1 0 -1.645805 0.815054 -2.623768 10 1 0 0.014802 1.448542 -2.608523 11 1 0 -0.868120 1.518879 -0.293736 12 8 0 2.460926 -0.594039 -1.038180 13 1 0 3.273794 -0.681887 -0.524582 14 1 0 2.219799 -1.498798 -1.273922 15 1 0 1.158554 1.629241 -0.504245 16 1 0 0.452850 1.530746 1.961938 17 1 0 1.776484 0.497720 1.547594 18 1 0 0.418760 -1.509370 1.602044 19 1 0 -0.106258 -0.587729 3.000471 20 1 0 -2.064091 0.279463 1.722621 21 1 0 -2.063603 -1.472786 1.710021 22 1 0 -1.181779 -1.562909 -0.562026 23 1 0 -2.526311 -0.442246 -0.571797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531860 0.000000 3 C 2.528079 1.530218 0.000000 4 C 2.982875 2.528587 1.531697 0.000000 5 C 2.522095 2.874179 2.526004 1.480602 0.000000 6 C 1.518908 2.550958 2.929636 2.547827 1.405159 7 C 2.593802 3.940265 4.400310 3.920309 2.533329 8 H 2.870159 4.296314 4.670895 4.362828 3.070938 9 H 2.825685 4.222295 4.994685 4.666944 3.366466 10 H 3.526663 4.715649 4.960108 4.157441 2.677866 11 H 2.214925 2.759242 3.149648 2.482279 1.519063 12 O 4.072715 4.644582 3.901792 3.247768 2.670128 13 H 4.807035 5.149728 4.157273 3.470857 3.237474 14 H 4.000453 4.659195 4.038944 3.737871 3.211325 15 H 3.496726 3.947375 3.513449 2.211753 1.085053 16 H 3.604158 2.964456 2.195228 1.098222 2.087164 17 H 3.877931 3.479080 2.196855 1.093716 2.071993 18 H 2.786429 2.157733 1.093540 2.152016 2.919786 19 H 3.478839 2.170668 1.090558 2.152813 3.434399 20 H 2.161810 1.094816 2.162515 2.800584 3.168191 21 H 2.152131 1.091000 2.165021 3.475729 3.907894 22 H 1.094961 2.172329 2.868827 3.486600 3.036808 23 H 1.091318 2.177855 3.477669 3.928323 3.357338 6 7 8 9 10 6 C 0.000000 7 C 1.512030 0.000000 8 H 2.124196 1.091860 0.000000 9 H 2.152073 1.089497 1.764773 0.000000 10 H 2.170203 1.089356 1.770494 1.777401 0.000000 11 H 1.208364 2.190957 3.106494 2.555232 2.478454 12 O 3.238793 3.548071 3.241949 4.622215 3.552694 13 H 4.038564 4.476110 4.207469 5.554265 4.416171 14 H 3.457513 3.696286 3.140443 4.703073 3.915353 15 H 2.132576 2.710692 3.284132 3.608283 2.401834 16 H 3.130432 4.471095 5.102470 5.093650 4.592141 17 H 3.324626 4.523984 4.825936 5.404907 4.613121 18 H 3.246778 4.557069 4.569994 5.246223 5.161521 19 H 3.951932 5.446745 5.758150 5.997505 5.968405 20 H 2.908496 4.269396 4.847913 4.399194 4.944425 21 H 3.472070 4.735968 4.945213 4.918383 5.612820 22 H 2.106089 2.842879 2.685071 3.181322 3.832596 23 H 2.136887 2.772026 3.132898 2.562553 3.765712 11 12 13 14 15 11 H 0.000000 12 O 4.012625 0.000000 13 H 4.695967 0.965533 0.000000 14 H 4.427458 0.965560 1.529627 0.000000 15 H 2.040563 2.631394 3.133044 3.391648 0.000000 16 H 2.614033 4.189008 4.363055 4.771901 2.567056 17 H 3.380412 2.889052 2.815550 3.484762 2.423266 18 H 3.797411 3.461077 3.654926 3.393381 3.851575 19 H 3.983720 4.785517 4.884631 4.950861 4.335636 20 H 2.651828 5.372225 5.870871 5.522064 4.143219 21 H 3.793980 5.366207 5.840102 5.220358 4.990776 22 H 3.109306 3.799307 4.541997 3.475866 3.958576 23 H 2.583200 5.011295 5.805245 4.912723 4.227747 16 17 18 19 20 16 H 0.000000 17 H 1.729401 0.000000 18 H 3.061534 2.423797 0.000000 19 H 2.424683 2.614148 1.755182 0.000000 20 H 2.820988 3.850751 3.062517 2.493598 0.000000 21 H 3.926475 4.319207 2.484980 2.505950 1.752295 22 H 4.314291 4.177081 2.692172 3.846960 3.064706 23 H 4.380400 4.887678 3.812844 4.317281 2.449257 21 22 23 21 H 0.000000 22 H 2.438839 0.000000 23 H 2.546135 1.750357 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0701420 1.6374127 1.1454565 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5613929669 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 9.45D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000224 -0.000054 -0.000076 Rot= 1.000000 0.000054 0.000024 -0.000067 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1638 216. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1459 715. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -350.907923616 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.86783490D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000092840 -0.000087412 0.000010002 2 6 0.000029021 -0.000187623 0.000018036 3 6 0.000007738 -0.000010748 0.000078654 4 6 0.000208031 -0.000273514 -0.000229002 5 6 0.000971061 -0.000649052 0.000076893 6 6 -0.000771015 0.001236598 0.000326230 7 6 0.000305502 -0.000212170 -0.000144787 8 1 0.000047221 -0.000035700 0.000027608 9 1 0.000038988 -0.000029963 -0.000047235 10 1 0.000021103 -0.000020180 -0.000030869 11 1 -0.000450355 -0.000002855 -0.000224554 12 8 -0.000486768 0.000202300 -0.000057100 13 1 -0.000038715 0.000033949 0.000033395 14 1 -0.000056683 0.000036838 0.000088432 15 1 0.000078971 -0.000032406 0.000039637 16 1 -0.000046966 0.000031224 -0.000115304 17 1 -0.000015280 0.000064217 0.000096880 18 1 0.000010255 0.000000479 0.000030210 19 1 0.000000536 0.000026250 0.000006166 20 1 -0.000009282 -0.000025849 0.000003748 21 1 0.000020344 -0.000025876 0.000002384 22 1 0.000042685 0.000002370 -0.000000975 23 1 0.000000769 -0.000040877 0.000011554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236598 RMS 0.000258107 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000108( 1) 3 C 2 0.000773( 2) 1 0.001451( 23) 4 C 3 -0.000156( 3) 2 0.002880( 24) 1 -0.004442( 44) 0 5 C 4 -0.000238( 4) 3 -0.000230( 25) 2 -0.002459( 45) 0 6 C 1 0.000142( 5) 2 -0.000525( 26) 3 -0.005069( 46) 0 7 C 6 0.000144( 6) 1 0.000175( 27) 2 -0.001544( 47) 0 8 H 7 0.000033( 7) 6 -0.000094( 28) 1 -0.000064( 48) 0 9 H 7 -0.000027( 8) 6 0.000113( 29) 1 -0.000058( 49) 0 10 H 7 0.000007( 9) 6 0.000055( 30) 1 0.000061( 50) 0 11 H 6 -0.000008( 10) 1 -0.000454( 31) 2 -0.001019( 51) 0 12 O 5 -0.000606( 11) 6 -0.001112( 32) 1 0.000030( 52) 0 13 H 12 -0.000018( 12) 5 -0.000107( 33) 6 0.000005( 53) 0 14 H 12 -0.000043( 13) 5 -0.000156( 34) 6 -0.000093( 54) 0 15 H 5 0.000009( 14) 6 0.000154( 35) 1 -0.000102( 55) 0 16 H 4 -0.000023( 15) 3 0.000104( 36) 2 -0.000223( 56) 0 17 H 4 -0.000011( 16) 3 0.000034( 37) 2 -0.000221( 57) 0 18 H 3 -0.000004( 17) 2 0.000048( 38) 1 -0.000042( 58) 0 19 H 3 0.000006( 18) 2 0.000001( 39) 1 -0.000051( 59) 0 20 H 2 -0.000015( 19) 1 0.000019( 40) 6 0.000042( 60) 0 21 H 2 0.000011( 20) 1 -0.000003( 41) 6 0.000060( 61) 0 22 H 1 0.000011( 21) 2 -0.000007( 42) 3 -0.000080( 62) 0 23 H 1 -0.000011( 22) 2 -0.000017( 43) 3 -0.000077( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005068820 RMS 0.001042361 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.20D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.13D-05 PEZero: N= 3 I= 1 D= 7.38D-04 Err= 1.12D-07 Maximum DWI energy std dev = 0.000000073 at pt 49 Maximum DWI gradient std dev = 0.049504441 at pt 55 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07071 NET REACTION COORDINATE UP TO THIS POINT = 0.13812 # 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 -1.519567 -0.595242 -0.178158 2 6 0 -1.520292 -0.596878 1.353703 3 6 0 -0.094864 -0.594481 1.910303 4 6 0 0.698935 0.614455 1.405980 5 6 0 0.502142 0.907510 -0.030137 6 6 0 -0.597852 0.452776 -0.780479 7 6 0 -0.626443 0.630581 -2.283010 8 1 0 -0.274976 -0.293504 -2.746096 9 1 0 -1.644168 0.813735 -2.626070 10 1 0 0.015507 1.447825 -2.609914 11 1 0 -0.887430 1.516474 -0.304925 12 8 0 2.459527 -0.593330 -1.038277 13 1 0 3.271391 -0.680234 -0.522829 14 1 0 2.217059 -1.498625 -1.270576 15 1 0 1.161393 1.628506 -0.502470 16 1 0 0.451007 1.531914 1.957294 17 1 0 1.777037 0.500362 1.551464 18 1 0 0.419092 -1.509641 1.603485 19 1 0 -0.106200 -0.586545 3.000767 20 1 0 -2.064318 0.278538 1.722843 21 1 0 -2.062833 -1.473738 1.710227 22 1 0 -1.179695 -1.562645 -0.561949 23 1 0 -2.526372 -0.444236 -0.571219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531862 0.000000 3 C 2.528131 1.530247 0.000000 4 C 2.982383 2.528840 1.531660 0.000000 5 C 2.523386 2.875489 2.525410 1.478865 0.000000 6 C 1.520095 2.550961 2.930878 2.547233 1.407047 7 C 2.594363 3.940978 4.400821 3.919890 2.534922 8 H 2.869558 4.295486 4.669591 4.360347 3.069655 9 H 2.827193 4.224189 4.996208 4.667684 3.369616 10 H 3.527608 4.716964 4.961407 4.158003 2.680299 11 H 2.207943 2.760040 3.160938 2.501477 1.541835 12 O 4.070994 4.643333 3.901158 3.245431 2.664624 13 H 4.804092 5.146703 4.154414 3.466130 3.229925 14 H 3.996480 4.654866 4.034904 3.732795 3.204546 15 H 3.498254 3.948310 3.513022 2.210056 1.085148 16 H 3.601126 2.963461 2.195845 1.098702 2.083838 17 H 3.880662 3.480722 2.198058 1.093840 2.071856 18 H 2.787252 2.157947 1.093529 2.151535 2.918602 19 H 3.478971 2.170848 1.090552 2.152670 3.433461 20 H 2.161955 1.094798 2.162419 2.801573 3.171003 21 H 2.152415 1.091028 2.164723 3.475698 3.908747 22 H 1.094841 2.172196 2.868140 3.484503 3.035303 23 H 1.091309 2.177342 3.477464 3.928453 3.360339 6 7 8 9 10 6 C 0.000000 7 C 1.513286 0.000000 8 H 2.127166 1.091747 0.000000 9 H 2.152040 1.089496 1.764957 0.000000 10 H 2.170983 1.089428 1.770636 1.776754 0.000000 11 H 1.200608 2.183058 3.100071 2.540514 2.476486 12 O 3.241661 3.545494 3.237908 4.619657 3.550998 13 H 4.039943 4.473207 4.203474 5.551423 4.414220 14 H 3.460042 3.693785 3.136832 4.700367 3.914362 15 H 2.134145 2.713399 3.284986 3.611745 2.405623 16 H 3.124107 4.466932 5.097164 5.090459 4.588695 17 H 3.328711 4.527346 4.828044 5.408756 4.617114 18 H 3.250929 4.558348 4.569417 5.248262 5.163547 19 H 3.952180 5.447050 5.756804 5.998952 5.969356 20 H 2.906458 4.270630 4.847721 4.401819 4.946281 21 H 3.472929 4.736805 4.944512 4.920496 5.614147 22 H 2.109080 2.842250 2.683232 3.181747 3.832180 23 H 2.137196 2.774021 3.133942 2.565772 3.767933 11 12 13 14 15 11 H 0.000000 12 O 4.023828 0.000000 13 H 4.708376 0.965589 0.000000 14 H 4.434090 0.965563 1.529871 0.000000 15 H 2.061371 2.628459 3.127745 3.388711 0.000000 16 H 2.628552 4.186199 4.358805 4.766786 2.562112 17 H 3.402653 2.892873 2.815954 3.486184 2.422885 18 H 3.808727 3.461489 3.653045 3.390137 3.851496 19 H 3.995073 4.785068 4.881868 4.947099 4.334272 20 H 2.651301 5.371137 5.867886 5.518066 4.144834 21 H 3.792596 5.364805 5.836963 5.215676 4.991551 22 H 3.103620 3.796103 4.537880 3.470474 3.958242 23 H 2.569324 5.009946 5.802766 4.909274 4.230909 16 17 18 19 20 16 H 0.000000 17 H 1.728338 0.000000 18 H 3.062231 2.426280 0.000000 19 H 2.426352 2.613126 1.755117 0.000000 20 H 2.820067 3.851569 3.062541 2.493127 0.000000 21 H 3.926114 4.320518 2.484478 2.506195 1.752322 22 H 4.310693 4.179088 2.692217 3.846831 3.064766 23 H 4.377594 4.890539 3.813159 4.317009 2.449207 21 22 23 21 H 0.000000 22 H 2.439389 0.000000 23 H 2.545533 1.750561 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0705952 1.6379165 1.1455230 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5363847311 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 9.68D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000225 -0.000049 -0.000065 Rot= 1.000000 0.000061 0.000030 -0.000071 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1641 288. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1300 484. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -350.907994783 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.86398930D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000172858 -0.000185115 -0.000003806 2 6 0.000048609 -0.000199408 -0.000000425 3 6 0.000005721 -0.000018663 0.000124751 4 6 0.000331185 -0.000443446 -0.000344182 5 6 0.001380981 -0.000942147 0.000090092 6 6 -0.001147024 0.001830581 0.000493224 7 6 0.000440404 -0.000330812 -0.000221959 8 1 0.000072177 -0.000042753 0.000043851 9 1 0.000050928 -0.000047857 -0.000069175 10 1 0.000020614 -0.000021910 -0.000043934 11 1 -0.000634582 -0.000044029 -0.000333820 12 8 -0.000720633 0.000385728 -0.000009230 13 1 -0.000084185 0.000053758 0.000064782 14 1 -0.000085292 0.000013369 0.000098442 15 1 0.000113674 -0.000048567 0.000057209 16 1 -0.000060456 0.000038201 -0.000162211 17 1 -0.000005715 0.000082071 0.000134464 18 1 0.000009701 -0.000007766 0.000045943 19 1 0.000001151 0.000037154 0.000008599 20 1 -0.000003152 -0.000018746 0.000000314 21 1 0.000020112 -0.000025621 0.000009387 22 1 0.000070167 0.000003765 0.000002965 23 1 0.000002757 -0.000067787 0.000014718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830581 RMS 0.000379538 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000088( 1) 3 C 2 0.001072( 2) 1 0.002074( 23) 4 C 3 -0.000268( 3) 2 0.003962( 24) 1 -0.005836( 44) 0 5 C 4 -0.000399( 4) 3 -0.000336( 25) 2 -0.003099( 45) 0 6 C 1 0.000208( 5) 2 -0.000534( 26) 3 -0.007108( 46) 0 7 C 6 0.000216( 6) 1 0.000197( 27) 2 -0.002250( 47) 0 8 H 7 0.000040( 7) 6 -0.000137( 28) 1 -0.000106( 48) 0 9 H 7 -0.000034( 8) 6 0.000161( 29) 1 -0.000094( 49) 0 10 H 7 0.000009( 9) 6 0.000082( 30) 1 0.000065( 50) 0 11 H 6 -0.000053( 10) 1 -0.000656( 31) 2 -0.001447( 51) 0 12 O 5 -0.000968( 11) 6 -0.001399( 32) 1 -0.000003( 52) 0 13 H 12 -0.000041( 12) 5 -0.000201( 33) 6 0.000030( 53) 0 14 H 12 -0.000017( 13) 5 -0.000203( 34) 6 -0.000109( 54) 0 15 H 5 0.000012( 14) 6 0.000222( 35) 1 -0.000149( 55) 0 16 H 4 -0.000038( 15) 3 0.000148( 36) 2 -0.000303( 56) 0 17 H 4 0.000001( 16) 3 0.000039( 37) 2 -0.000299( 57) 0 18 H 3 -0.000002( 17) 2 0.000058( 38) 1 -0.000075( 58) 0 19 H 3 0.000009( 18) 2 0.000002( 39) 1 -0.000072( 59) 0 20 H 2 -0.000013( 19) 1 0.000011( 40) 6 0.000024( 60) 0 21 H 2 0.000014( 20) 1 0.000011( 41) 6 0.000060( 61) 0 22 H 1 0.000017( 21) 2 -0.000020( 42) 3 -0.000131( 62) 0 23 H 1 -0.000018( 22) 2 -0.000019( 43) 3 -0.000128( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007108316 RMS 0.001420332 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.09D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 7.28D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.99D-08 Maximum DWI energy std dev = 0.000000126 at pt 73 Maximum DWI gradient std dev = 0.027050993 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07089 NET REACTION COORDINATE UP TO THIS POINT = 0.20901 # 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 -1.519104 -0.595768 -0.178177 2 6 0 -1.520158 -0.597338 1.353679 3 6 0 -0.094841 -0.594556 1.910629 4 6 0 0.699734 0.613298 1.405072 5 6 0 0.505718 0.904905 -0.029975 6 6 0 -0.600784 0.457725 -0.779069 7 6 0 -0.625303 0.629703 -2.283608 8 1 0 -0.272611 -0.294822 -2.744618 9 1 0 -1.642565 0.812187 -2.628412 10 1 0 0.016074 1.447183 -2.611284 11 1 0 -0.906725 1.514156 -0.315873 12 8 0 2.458062 -0.592524 -1.038272 13 1 0 3.268621 -0.678581 -0.520537 14 1 0 2.214447 -1.498306 -1.267601 15 1 0 1.164519 1.627421 -0.500805 16 1 0 0.449241 1.532971 1.952540 17 1 0 1.777658 0.502836 1.555420 18 1 0 0.419305 -1.510000 1.604998 19 1 0 -0.106176 -0.585327 3.001076 20 1 0 -2.064351 0.277961 1.722827 21 1 0 -2.062251 -1.474377 1.710540 22 1 0 -1.177341 -1.562450 -0.561790 23 1 0 -2.526354 -0.446525 -0.570750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531857 0.000000 3 C 2.528169 1.530271 0.000000 4 C 2.981906 2.529072 1.531617 0.000000 5 C 2.524656 2.876701 2.524877 1.477173 0.000000 6 C 1.521260 2.550887 2.932193 2.546767 1.409063 7 C 2.594899 3.941605 4.401344 3.919483 2.536494 8 H 2.868961 4.294640 4.668273 4.357760 3.068294 9 H 2.828645 4.225966 4.997726 4.668502 3.372771 10 H 3.528517 4.718158 4.962732 4.158590 2.682717 11 H 2.201306 2.760817 3.172245 2.520696 1.564583 12 O 4.069106 4.641949 3.900428 3.242785 2.659060 13 H 4.800664 5.143121 4.150964 3.460650 3.222066 14 H 3.992596 4.650820 4.031219 3.727789 3.197952 15 H 3.499785 3.949197 3.512576 2.208357 1.085232 16 H 3.598036 2.962327 2.196395 1.099211 2.080391 17 H 3.883417 3.482338 2.199249 1.093950 2.071948 18 H 2.788003 2.158154 1.093524 2.151048 2.917597 19 H 3.479098 2.171038 1.090545 2.152539 3.432562 20 H 2.162062 1.094790 2.162296 2.802425 3.173426 21 H 2.152722 1.091059 2.164445 3.475667 3.909583 22 H 1.094730 2.172092 2.867312 3.482217 3.033704 23 H 1.091301 2.176833 3.477270 3.928707 3.363370 6 7 8 9 10 6 C 0.000000 7 C 1.514534 0.000000 8 H 2.130119 1.091635 0.000000 9 H 2.151980 1.089501 1.765147 0.000000 10 H 2.171763 1.089500 1.770790 1.776118 0.000000 11 H 1.193397 2.175646 3.094076 2.526273 2.474865 12 O 3.244496 3.542858 3.233702 4.617023 3.549378 13 H 4.041080 4.470197 4.199302 5.548447 4.412387 14 H 3.462694 3.691189 3.132957 4.697523 3.913341 15 H 2.135864 2.716116 3.285584 3.615389 2.409467 16 H 3.117755 4.462677 5.091679 5.087268 4.585137 17 H 3.332996 4.530833 4.830134 5.412769 4.621298 18 H 3.255196 4.559692 4.568870 5.250297 5.165710 19 H 3.952480 5.447355 5.755441 6.000389 5.970313 20 H 2.904105 4.271545 4.847316 4.404154 4.947703 21 H 3.473767 4.737635 4.943946 4.922500 5.615435 22 H 2.112046 2.841644 2.681447 3.182179 3.831783 23 H 2.137494 2.775994 3.134976 2.568932 3.770126 11 12 13 14 15 11 H 0.000000 12 O 4.035066 0.000000 13 H 4.720540 0.965640 0.000000 14 H 4.440994 0.965599 1.530142 0.000000 15 H 2.082566 2.624934 3.121743 3.385335 0.000000 16 H 2.642858 4.183067 4.353846 4.761712 2.557235 17 H 3.424970 2.896550 2.815726 3.487807 2.422539 18 H 3.820160 3.461960 3.650720 3.387403 3.851385 19 H 4.006353 4.784527 4.878494 4.943726 4.332909 20 H 2.650391 5.369696 5.864149 5.514154 4.146225 21 H 3.791163 5.363475 5.833454 5.211530 4.992319 22 H 3.098260 3.792618 4.533156 3.465042 3.957690 23 H 2.555861 5.008422 5.799836 4.905817 4.234228 16 17 18 19 20 16 H 0.000000 17 H 1.727303 0.000000 18 H 3.062900 2.428804 0.000000 19 H 2.427983 2.612059 1.755046 0.000000 20 H 2.818858 3.852224 3.062554 2.492717 0.000000 21 H 3.925595 4.321844 2.484055 2.506417 1.752382 22 H 4.306884 4.180910 2.692025 3.846580 3.064861 23 H 4.374878 4.893506 3.813366 4.316766 2.449248 21 22 23 21 H 0.000000 22 H 2.440144 0.000000 23 H 2.544829 1.750772 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0710585 1.6385210 1.1456142 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5134142095 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 9.91D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000219 -0.000053 -0.000062 Rot= 1.000000 0.000066 0.000034 -0.000073 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 260. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1642 1366. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 260. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-15 for 1572 1423. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -350.908090787 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.85855141D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000248194 -0.000261380 -0.000013005 2 6 0.000067369 -0.000207713 -0.000013543 3 6 0.000006034 -0.000034709 0.000166093 4 6 0.000469281 -0.000618553 -0.000451501 5 6 0.001717119 -0.001189909 0.000097500 6 6 -0.001483872 0.002360744 0.000630413 7 6 0.000561565 -0.000434172 -0.000284690 8 1 0.000099386 -0.000053637 0.000060670 9 1 0.000065217 -0.000069344 -0.000093107 10 1 0.000022560 -0.000026055 -0.000055580 11 1 -0.000782823 -0.000073531 -0.000419839 12 8 -0.000970706 0.000539936 0.000024443 13 1 -0.000123946 0.000070409 0.000099618 14 1 -0.000104526 0.000018107 0.000116564 15 1 0.000149180 -0.000067112 0.000067134 16 1 -0.000077521 0.000043602 -0.000208971 17 1 0.000001103 0.000099570 0.000171418 18 1 0.000008291 -0.000014324 0.000062636 19 1 0.000000037 0.000049921 0.000011796 20 1 0.000000514 -0.000016591 -0.000005074 21 1 0.000021144 -0.000023483 0.000014069 22 1 0.000100699 0.000006115 0.000007452 23 1 0.000005698 -0.000097891 0.000015504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002360744 RMS 0.000487788 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000084( 1) 3 C 2 0.001308( 2) 1 0.002462( 23) 4 C 3 -0.000383( 3) 2 0.004767( 24) 1 -0.007076( 44) 0 5 C 4 -0.000522( 4) 3 -0.000488( 25) 2 -0.003561( 45) 0 6 C 1 0.000278( 5) 2 -0.000585( 26) 3 -0.008866( 46) 0 7 C 6 0.000274( 6) 1 0.000222( 27) 2 -0.002943( 47) 0 8 H 7 0.000051( 7) 6 -0.000185( 28) 1 -0.000149( 48) 0 9 H 7 -0.000044( 8) 6 0.000214( 29) 1 -0.000137( 49) 0 10 H 7 0.000010( 9) 6 0.000105( 30) 1 0.000076( 50) 0 11 H 6 -0.000086( 10) 1 -0.000818( 31) 2 -0.001790( 51) 0 12 O 5 -0.001327( 11) 6 -0.001708( 32) 1 -0.000042( 52) 0 13 H 12 -0.000058( 12) 5 -0.000292( 33) 6 0.000059( 53) 0 14 H 12 -0.000021( 13) 5 -0.000248( 34) 6 -0.000127( 54) 0 15 H 5 0.000017( 14) 6 0.000278( 35) 1 -0.000205( 55) 0 16 H 4 -0.000054( 15) 3 0.000186( 36) 2 -0.000388( 56) 0 17 H 4 0.000010( 16) 3 0.000043( 37) 2 -0.000376( 57) 0 18 H 3 -0.000002( 17) 2 0.000068( 38) 1 -0.000109( 58) 0 19 H 3 0.000012( 18) 2 0.000000( 39) 1 -0.000096( 59) 0 20 H 2 -0.000015( 19) 1 0.000000( 40) 6 0.000016( 60) 0 21 H 2 0.000013( 20) 1 0.000022( 41) 6 0.000059( 61) 0 22 H 1 0.000023( 21) 2 -0.000034( 42) 3 -0.000188( 62) 0 23 H 1 -0.000025( 22) 2 -0.000014( 43) 3 -0.000184( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008865887 RMS 0.001741842 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.71D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.47D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.39D-08 Maximum DWI energy std dev = 0.000000192 at pt 36 Maximum DWI gradient std dev = 0.019445885 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.27992 # 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 -1.518581 -0.596321 -0.178208 2 6 0 -1.520011 -0.597730 1.353637 3 6 0 -0.094821 -0.594648 1.910976 4 6 0 0.700657 0.612015 1.404132 5 6 0 0.509224 0.902364 -0.029836 6 6 0 -0.603785 0.462676 -0.777701 7 6 0 -0.624148 0.628802 -2.284199 8 1 0 -0.270053 -0.296160 -2.743016 9 1 0 -1.640941 0.810414 -2.630863 10 1 0 0.016596 1.446561 -2.612648 11 1 0 -0.925684 1.512007 -0.326434 12 8 0 2.456502 -0.591650 -1.038222 13 1 0 3.265510 -0.676857 -0.517831 14 1 0 2.211884 -1.497906 -1.264762 15 1 0 1.167938 1.625976 -0.499278 16 1 0 0.447399 1.533930 1.947628 17 1 0 1.778327 0.505237 1.559533 18 1 0 0.419444 -1.510443 1.606612 19 1 0 -0.106189 -0.584050 3.001404 20 1 0 -2.064299 0.277548 1.722680 21 1 0 -2.061755 -1.474865 1.710885 22 1 0 -1.174699 -1.562237 -0.561574 23 1 0 -2.526275 -0.449084 -0.570374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531846 0.000000 3 C 2.528197 1.530294 0.000000 4 C 2.981425 2.529308 1.531572 0.000000 5 C 2.525878 2.877859 2.524414 1.475538 0.000000 6 C 1.522405 2.550791 2.933592 2.546423 1.411176 7 C 2.595406 3.942182 4.401875 3.919078 2.538015 8 H 2.868303 4.293706 4.666845 4.354986 3.066770 9 H 2.830087 4.227734 4.999298 4.669435 3.375945 10 H 3.529396 4.719291 4.964083 4.159198 2.685098 11 H 2.195118 2.761675 3.183445 2.539651 1.587007 12 O 4.067054 4.640440 3.899619 3.239891 2.653453 13 H 4.796807 5.139053 4.147010 3.454505 3.213906 14 H 3.988712 4.646866 4.027664 3.722710 3.191456 15 H 3.501296 3.950093 3.512130 2.206680 1.085309 16 H 3.594749 2.960996 2.196859 1.099752 2.076791 17 H 3.886229 3.483958 2.200442 1.094040 2.072300 18 H 2.788753 2.158362 1.093520 2.150560 2.916789 19 H 3.479214 2.171224 1.090539 2.152406 3.431701 20 H 2.162136 1.094785 2.162180 2.803270 3.175646 21 H 2.153033 1.091091 2.164173 3.475642 3.910404 22 H 1.094632 2.171992 2.866334 3.479703 3.031930 23 H 1.091293 2.176346 3.477104 3.929084 3.366429 6 7 8 9 10 6 C 0.000000 7 C 1.515766 0.000000 8 H 2.132996 1.091535 0.000000 9 H 2.151934 1.089508 1.765338 0.000000 10 H 2.172541 1.089570 1.770943 1.775513 0.000000 11 H 1.186742 2.168829 3.088558 2.512811 2.473652 12 O 3.247281 3.540108 3.229201 4.614253 3.547712 13 H 4.041969 4.467016 4.194828 5.545281 4.410510 14 H 3.465415 3.688524 3.128808 4.694554 3.912284 15 H 2.137707 2.718800 3.285847 3.619199 2.413320 16 H 3.111269 4.458232 5.085874 5.084016 4.581413 17 H 3.337504 4.534471 4.832186 5.417005 4.625676 18 H 3.259624 4.561125 4.568277 5.252405 5.168009 19 H 3.952831 5.447650 5.753964 6.001868 5.971268 20 H 2.901600 4.272294 4.846742 4.406417 4.948918 21 H 3.474594 4.738441 4.943358 4.924466 5.616691 22 H 2.114929 2.840985 2.679557 3.182579 3.831312 23 H 2.137816 2.777971 3.135969 2.572113 3.772340 11 12 13 14 15 11 H 0.000000 12 O 4.046133 0.000000 13 H 4.732215 0.965692 0.000000 14 H 4.447962 0.965639 1.530410 0.000000 15 H 2.103834 2.620825 3.114995 3.381483 0.000000 16 H 2.656538 4.179699 4.348312 4.756562 2.552449 17 H 3.447046 2.900243 2.815049 3.489583 2.422257 18 H 3.831610 3.462504 3.648043 3.384935 3.851252 19 H 4.017403 4.783934 4.874626 4.940523 4.331557 20 H 2.649377 5.368028 5.859833 5.510244 4.147615 21 H 3.789819 5.362118 5.829558 5.207590 4.993091 22 H 3.093263 3.788780 4.527832 3.459415 3.956834 23 H 2.543084 5.006723 5.796500 4.902280 4.237705 16 17 18 19 20 16 H 0.000000 17 H 1.726325 0.000000 18 H 3.063540 2.431408 0.000000 19 H 2.429555 2.610927 1.754975 0.000000 20 H 2.817396 3.852822 3.062574 2.492324 0.000000 21 H 3.924888 4.323187 2.483644 2.506637 1.752454 22 H 4.302737 4.182572 2.691655 3.846216 3.064966 23 H 4.372118 4.896614 3.813530 4.316553 2.449391 21 22 23 21 H 0.000000 22 H 2.441020 0.000000 23 H 2.544042 1.750984 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0715627 1.6391987 1.1457338 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4929311739 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.01D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000208 -0.000058 -0.000054 Rot= 1.000000 0.000069 0.000037 -0.000073 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8217075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1645 1368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1654 265. Error on total polarization charges = 0.01064 SCF Done: E(RB3LYP) = -350.908207815 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.85146349D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.00D-01 8.36D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 5.76D-03 9.73D-03. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 6.74D-05 1.22D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 1.65D-07 5.28D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.58D-10 1.36D-06. 38 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.28D-13 4.64D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.82D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 370 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322996 -0.000319828 -0.000021539 2 6 0.000087681 -0.000213830 -0.000026203 3 6 0.000007889 -0.000052101 0.000206718 4 6 0.000610432 -0.000786778 -0.000544937 5 6 0.001972755 -0.001381823 0.000089465 6 6 -0.001775518 0.002806238 0.000734510 7 6 0.000675345 -0.000529693 -0.000330625 8 1 0.000125682 -0.000062888 0.000079127 9 1 0.000078817 -0.000091544 -0.000115823 10 1 0.000024878 -0.000030199 -0.000064927 11 1 -0.000889212 -0.000090778 -0.000479068 12 8 -0.001219135 0.000685589 0.000056265 13 1 -0.000163747 0.000086666 0.000133436 14 1 -0.000122710 0.000024969 0.000134462 15 1 0.000184592 -0.000090883 0.000070723 16 1 -0.000096605 0.000044475 -0.000254537 17 1 0.000004397 0.000114703 0.000205710 18 1 0.000006280 -0.000020935 0.000078984 19 1 -0.000001540 0.000061968 0.000014668 20 1 0.000003404 -0.000014956 -0.000009932 21 1 0.000022019 -0.000021585 0.000017238 22 1 0.000131765 0.000010621 0.000011571 23 1 0.000009534 -0.000127407 0.000014714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002806238 RMS 0.000579560 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000101( 1) 3 C 2 0.001466( 2) 1 0.002588( 23) 4 C 3 -0.000498( 3) 2 0.005242( 24) 1 -0.008119( 44) 0 5 C 4 -0.000597( 4) 3 -0.000682( 25) 2 -0.003829( 45) 0 6 C 1 0.000342( 5) 2 -0.000691( 26) 3 -0.010262( 46) 0 7 C 6 0.000312( 6) 1 0.000254( 27) 2 -0.003598( 47) 0 8 H 7 0.000059( 7) 6 -0.000235( 28) 1 -0.000192( 48) 0 9 H 7 -0.000053( 8) 6 0.000264( 29) 1 -0.000180( 49) 0 10 H 7 0.000011( 9) 6 0.000123( 30) 1 0.000086( 50) 0 11 H 6 -0.000105( 10) 1 -0.000934( 31) 2 -0.002033( 51) 0 12 O 5 -0.001679( 11) 6 -0.002034( 32) 1 -0.000089( 52) 0 13 H 12 -0.000075( 12) 5 -0.000381( 33) 6 0.000087( 53) 0 14 H 12 -0.000027( 13) 5 -0.000290( 34) 6 -0.000143( 54) 0 15 H 5 0.000022( 14) 6 0.000322( 35) 1 -0.000272( 55) 0 16 H 4 -0.000072( 15) 3 0.000214( 36) 2 -0.000472( 56) 0 17 H 4 0.000016( 16) 3 0.000044( 37) 2 -0.000447( 57) 0 18 H 3 -0.000002( 17) 2 0.000077( 38) 1 -0.000142( 58) 0 19 H 3 0.000015( 18) 2 -0.000003( 39) 1 -0.000119( 59) 0 20 H 2 -0.000017( 19) 1 -0.000009( 40) 6 0.000010( 60) 0 21 H 2 0.000012( 20) 1 0.000029( 41) 6 0.000059( 61) 0 22 H 1 0.000027( 21) 2 -0.000046( 42) 3 -0.000248( 62) 0 23 H 1 -0.000032( 22) 2 -0.000007( 43) 3 -0.000239( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010261781 RMS 0.001993144 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.90D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.94D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.79D-08 Maximum DWI energy std dev = 0.000000274 at pt 65 Maximum DWI gradient std dev = 0.011406210 at pt 43 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.35083 # 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 -1.517993 -0.596878 -0.178248 2 6 0 -1.519847 -0.598083 1.353580 3 6 0 -0.094802 -0.594755 1.911346 4 6 0 0.701713 0.610600 1.403154 5 6 0 0.512652 0.899890 -0.029737 6 6 0 -0.606870 0.467652 -0.776379 7 6 0 -0.622956 0.627868 -2.284769 8 1 0 -0.267288 -0.297540 -2.741235 9 1 0 -1.639266 0.808407 -2.633432 10 1 0 0.017113 1.445930 -2.614003 11 1 0 -0.944001 1.510102 -0.336404 12 8 0 2.454820 -0.590704 -1.038140 13 1 0 3.262054 -0.675026 -0.514774 14 1 0 2.209289 -1.497430 -1.261958 15 1 0 1.171739 1.624066 -0.497943 16 1 0 0.445336 1.534794 1.942434 17 1 0 1.779000 0.507619 1.563881 18 1 0 0.419526 -1.510962 1.608340 19 1 0 -0.106237 -0.582704 3.001752 20 1 0 -2.064198 0.277232 1.722442 21 1 0 -2.061309 -1.475265 1.711235 22 1 0 -1.171747 -1.561960 -0.561329 23 1 0 -2.526126 -0.451901 -0.570093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531830 0.000000 3 C 2.528217 1.530316 0.000000 4 C 2.980928 2.529565 1.531527 0.000000 5 C 2.527031 2.878983 2.524038 1.473978 0.000000 6 C 1.523525 2.550695 2.935096 2.546211 1.413376 7 C 2.595866 3.942709 4.402401 3.918651 2.539443 8 H 2.867537 4.292638 4.665255 4.351970 3.065023 9 H 2.831512 4.229508 5.000924 4.670475 3.379104 10 H 3.530228 4.720376 4.965451 4.159808 2.687405 11 H 2.189485 2.762624 3.194361 2.558034 1.608801 12 O 4.064812 4.638788 3.898725 3.236731 2.647784 13 H 4.792516 5.134515 4.142582 3.447699 3.205439 14 H 3.984727 4.642878 4.024117 3.717445 3.184978 15 H 3.502778 3.951040 3.511690 2.205042 1.085377 16 H 3.591097 2.959367 2.197202 1.100313 2.072944 17 H 3.889099 3.485569 2.201611 1.094068 2.072953 18 H 2.789521 2.158568 1.093518 2.150059 2.916192 19 H 3.479318 2.171404 1.090532 2.152271 3.430894 20 H 2.162182 1.094784 2.162075 2.804165 3.177733 21 H 2.153347 1.091122 2.163907 3.475635 3.911217 22 H 1.094542 2.171892 2.865209 3.476933 3.029933 23 H 1.091281 2.175887 3.476965 3.929575 3.369495 6 7 8 9 10 6 C 0.000000 7 C 1.516960 0.000000 8 H 2.135766 1.091440 0.000000 9 H 2.151883 1.089517 1.765521 0.000000 10 H 2.173302 1.089637 1.771090 1.774938 0.000000 11 H 1.180652 2.162761 3.083622 2.500422 2.472916 12 O 3.250012 3.537189 3.224337 4.611292 3.545932 13 H 4.042614 4.463599 4.189974 5.541862 4.408499 14 H 3.468153 3.685735 3.124329 4.691397 3.911142 15 H 2.139689 2.721413 3.285685 3.623170 2.417147 16 H 3.104493 4.453427 5.079571 5.080527 4.577378 17 H 3.342273 4.538277 4.834211 5.421481 4.630268 18 H 3.264243 4.562637 4.567593 5.254591 5.170427 19 H 3.953245 5.447915 5.752317 6.003387 5.972208 20 H 2.898994 4.272922 4.845994 4.408667 4.949996 21 H 3.475419 4.739206 4.942675 4.926398 5.617908 22 H 2.117701 2.840204 2.677460 3.182895 3.830699 23 H 2.138148 2.779941 3.136883 2.575318 3.774572 11 12 13 14 15 11 H 0.000000 12 O 4.056821 0.000000 13 H 4.743153 0.965737 0.000000 14 H 4.454788 0.965678 1.530669 0.000000 15 H 2.124955 2.615973 3.107334 3.376976 0.000000 16 H 2.669076 4.176073 4.342244 4.751215 2.547759 17 H 3.468542 2.904058 2.814055 3.491523 2.422053 18 H 3.842923 3.463113 3.645047 3.382609 3.851058 19 H 4.028022 4.783283 4.870305 4.937368 4.330233 20 H 2.648331 5.366157 5.854989 5.506247 4.149139 21 H 3.788617 5.360684 5.825264 5.203688 4.993888 22 H 3.088694 3.784531 4.521882 3.453469 3.955591 23 H 2.531243 5.004814 5.792744 4.898568 4.241350 16 17 18 19 20 16 H 0.000000 17 H 1.725414 0.000000 18 H 3.064133 2.434093 0.000000 19 H 2.431087 2.609673 1.754903 0.000000 20 H 2.815603 3.853361 3.062603 2.491933 0.000000 21 H 3.923924 4.324525 2.483225 2.506872 1.752535 22 H 4.298101 4.184087 2.691137 3.845751 3.065079 23 H 4.369135 4.899861 3.813666 4.316369 2.449638 21 22 23 21 H 0.000000 22 H 2.442004 0.000000 23 H 2.543184 1.751186 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0721453 1.6399524 1.1458927 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4767549135 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.04D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000193 -0.000064 -0.000043 Rot= 1.000000 0.000071 0.000040 -0.000072 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8227008. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 290. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 1399 291. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 866. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1602 207. Error on total polarization charges = 0.01064 SCF Done: E(RB3LYP) = -350.908341610 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.84271964D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000390375 -0.000351635 -0.000027256 2 6 0.000109602 -0.000215834 -0.000038770 3 6 0.000014007 -0.000072865 0.000243012 4 6 0.000714303 -0.000931361 -0.000626292 5 6 0.002149364 -0.001541726 0.000051492 6 6 -0.001979450 0.003152334 0.000820979 7 6 0.000769800 -0.000603660 -0.000356567 8 1 0.000152546 -0.000073874 0.000099595 9 1 0.000091261 -0.000113420 -0.000139917 10 1 0.000027680 -0.000034164 -0.000072417 11 1 -0.000958425 -0.000095512 -0.000520054 12 8 -0.001468459 0.000825419 0.000083175 13 1 -0.000196946 0.000100979 0.000169523 14 1 -0.000139718 0.000029603 0.000151104 15 1 0.000210498 -0.000113735 0.000068286 16 1 -0.000114958 0.000043292 -0.000286685 17 1 0.000024523 0.000126476 0.000234900 18 1 0.000003448 -0.000029186 0.000095126 19 1 -0.000003406 0.000073606 0.000018495 20 1 0.000005535 -0.000015098 -0.000013293 21 1 0.000023121 -0.000020084 0.000018542 22 1 0.000164614 0.000016511 0.000013969 23 1 0.000010684 -0.000156065 0.000013051 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152334 RMS 0.000652033 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000147( 1) 3 C 2 0.001526( 2) 1 0.002385( 23) 4 C 3 -0.000620( 3) 2 0.005297( 24) 1 -0.008997( 44) 0 5 C 4 -0.000610( 4) 3 -0.000967( 25) 2 -0.003933( 45) 0 6 C 1 0.000410( 5) 2 -0.000895( 26) 3 -0.011260( 46) 0 7 C 6 0.000331( 6) 1 0.000294( 27) 2 -0.004181( 47) 0 8 H 7 0.000068( 7) 6 -0.000289( 28) 1 -0.000235( 48) 0 9 H 7 -0.000061( 8) 6 0.000315( 29) 1 -0.000224( 49) 0 10 H 7 0.000012( 9) 6 0.000138( 30) 1 0.000096( 50) 0 11 H 6 -0.000113( 10) 1 -0.000999( 31) 2 -0.002198( 51) 0 12 O 5 -0.002018( 11) 6 -0.002372( 32) 1 -0.000148( 52) 0 13 H 12 -0.000085( 12) 5 -0.000466( 33) 6 0.000116( 53) 0 14 H 12 -0.000032( 13) 5 -0.000330( 34) 6 -0.000159( 54) 0 15 H 5 0.000024( 14) 6 0.000345( 35) 1 -0.000331( 55) 0 16 H 4 -0.000086( 15) 3 0.000225( 36) 2 -0.000537( 56) 0 17 H 4 0.000038( 16) 3 0.000048( 37) 2 -0.000505( 57) 0 18 H 3 -0.000001( 17) 2 0.000084( 38) 1 -0.000177( 58) 0 19 H 3 0.000019( 18) 2 -0.000007( 39) 1 -0.000142( 59) 0 20 H 2 -0.000019( 19) 1 -0.000015( 40) 6 0.000006( 60) 0 21 H 2 0.000011( 20) 1 0.000033( 41) 6 0.000059( 61) 0 22 H 1 0.000031( 21) 2 -0.000055( 42) 3 -0.000312( 62) 0 23 H 1 -0.000037( 22) 2 0.000001( 43) 3 -0.000293( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011259926 RMS 0.002171240 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 7.14D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.76D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.50D-08 Maximum DWI energy std dev = 0.000000107 at pt 21 Maximum DWI gradient std dev = 0.007086240 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.42174 # 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 -1.517359 -0.597422 -0.178292 2 6 0 -1.519665 -0.598409 1.353514 3 6 0 -0.094774 -0.594882 1.911736 4 6 0 0.702834 0.609111 1.402151 5 6 0 0.516018 0.897433 -0.029693 6 6 0 -0.609965 0.472627 -0.775079 7 6 0 -0.621733 0.626911 -2.285323 8 1 0 -0.264321 -0.298959 -2.739283 9 1 0 -1.637538 0.806199 -2.636135 10 1 0 0.017629 1.445293 -2.615356 11 1 0 -0.961800 1.508385 -0.346075 12 8 0 2.453022 -0.589694 -1.038034 13 1 0 3.258290 -0.673106 -0.511396 14 1 0 2.206629 -1.496906 -1.259116 15 1 0 1.175654 1.621936 -0.496762 16 1 0 0.443165 1.535565 1.937153 17 1 0 1.779718 0.509982 1.568285 18 1 0 0.419562 -1.511560 1.610178 19 1 0 -0.106314 -0.581289 3.002119 20 1 0 -2.064073 0.276955 1.722174 21 1 0 -2.060882 -1.475619 1.711568 22 1 0 -1.168530 -1.561612 -0.561055 23 1 0 -2.525937 -0.454922 -0.569876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531808 0.000000 3 C 2.528235 1.530340 0.000000 4 C 2.980399 2.529817 1.531488 0.000000 5 C 2.528102 2.880072 2.523731 1.472483 0.000000 6 C 1.524640 2.550604 2.936661 2.546055 1.415592 7 C 2.596290 3.943200 4.402927 3.918195 2.540773 8 H 2.866681 4.291450 4.663507 4.348730 3.063032 9 H 2.832947 4.231326 5.002628 4.671610 3.382258 10 H 3.531028 4.721432 4.966841 4.160416 2.689646 11 H 2.184313 2.763765 3.205180 2.576042 1.630124 12 O 4.062406 4.637005 3.897747 3.233386 2.642022 13 H 4.787851 5.129554 4.137720 3.440363 3.196668 14 H 3.980621 4.638793 4.020498 3.712013 3.178444 15 H 3.504183 3.951987 3.511287 2.203462 1.085439 16 H 3.587255 2.957564 2.197460 1.100897 2.069058 17 H 3.891991 3.487203 2.202817 1.094123 2.073786 18 H 2.790330 2.158779 1.093516 2.149596 2.915773 19 H 3.479414 2.171579 1.090528 2.152131 3.430131 20 H 2.162221 1.094784 2.161984 2.805088 3.179764 21 H 2.153651 1.091152 2.163642 3.475624 3.912004 22 H 1.094464 2.171781 2.863952 3.473934 3.027698 23 H 1.091271 2.175454 3.476858 3.930142 3.372559 6 7 8 9 10 6 C 0.000000 7 C 1.518149 0.000000 8 H 2.138437 1.091357 0.000000 9 H 2.151907 1.089529 1.765712 0.000000 10 H 2.174068 1.089704 1.771234 1.774387 0.000000 11 H 1.175000 2.157156 3.079028 2.488787 2.472427 12 O 3.252623 3.534116 3.219119 4.608158 3.544045 13 H 4.042973 4.459982 4.184765 5.538230 4.406376 14 H 3.470815 3.682843 3.119546 4.688080 3.909942 15 H 2.141683 2.723898 3.285158 3.627174 2.420881 16 H 3.097599 4.448478 5.072974 5.077033 4.573244 17 H 3.347138 4.542128 4.836075 5.426097 4.634934 18 H 3.269003 4.564240 4.566827 5.256886 5.172975 19 H 3.953685 5.448159 5.750510 6.004971 5.973141 20 H 2.896375 4.273505 4.845139 4.410996 4.951026 21 H 3.476238 4.739928 4.941885 4.928329 5.619092 22 H 2.120361 2.839317 2.675175 3.183151 3.829961 23 H 2.138552 2.781926 3.137763 2.578586 3.776841 11 12 13 14 15 11 H 0.000000 12 O 4.067154 0.000000 13 H 4.753461 0.965796 0.000000 14 H 4.461430 0.965723 1.530922 0.000000 15 H 2.145766 2.610736 3.099162 3.372130 0.000000 16 H 2.681006 4.172288 4.335730 4.745716 2.543215 17 H 3.489628 2.907837 2.812640 3.493429 2.421932 18 H 3.854239 3.463787 3.641766 3.380336 3.850931 19 H 4.038440 4.782583 4.865570 4.934185 4.328950 20 H 2.647467 5.364137 5.849701 5.502142 4.150721 21 H 3.787632 5.359150 5.820583 5.199717 4.994670 22 H 3.084451 3.779917 4.515379 3.447198 3.954025 23 H 2.520156 5.002736 5.788636 4.894687 4.245051 16 17 18 19 20 16 H 0.000000 17 H 1.724604 0.000000 18 H 3.064710 2.436885 0.000000 19 H 2.432519 2.608422 1.754836 0.000000 20 H 2.813638 3.853922 3.062642 2.491518 0.000000 21 H 3.922801 4.325892 2.482776 2.507127 1.752608 22 H 4.293147 4.185422 2.690502 3.845198 3.065201 23 H 4.366096 4.903206 3.813802 4.316213 2.449990 21 22 23 21 H 0.000000 22 H 2.443052 0.000000 23 H 2.542260 1.751398 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0728146 1.6407682 1.1460907 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4645658101 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.06D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000183 -0.000069 -0.000035 Rot= 1.000000 0.000073 0.000042 -0.000073 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1626 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-15 for 1608 217. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -350.908487850 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83245429D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000463333 -0.000366903 -0.000032909 2 6 0.000132151 -0.000221028 -0.000047694 3 6 0.000018944 -0.000090134 0.000280294 4 6 0.000859214 -0.001080472 -0.000692313 5 6 0.002246274 -0.001596111 0.000022660 6 6 -0.002176844 0.003388493 0.000843551 7 6 0.000865002 -0.000676654 -0.000365946 8 1 0.000176340 -0.000080525 0.000118859 9 1 0.000103281 -0.000137187 -0.000157763 10 1 0.000030730 -0.000038272 -0.000077463 11 1 -0.000978244 -0.000089549 -0.000527497 12 8 -0.001705685 0.000952119 0.000115672 13 1 -0.000238809 0.000117124 0.000198225 14 1 -0.000155593 0.000037890 0.000166930 15 1 0.000247564 -0.000150975 0.000062629 16 1 -0.000138499 0.000039184 -0.000329104 17 1 0.000013296 0.000135450 0.000263456 18 1 0.000001640 -0.000034965 0.000109433 19 1 -0.000005544 0.000083471 0.000020394 20 1 0.000006362 -0.000013999 -0.000015754 21 1 0.000023954 -0.000019799 0.000018688 22 1 0.000193867 0.000023649 0.000016589 23 1 0.000017265 -0.000180805 0.000009062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388493 RMS 0.000707172 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000184( 1) 3 C 2 0.001532( 2) 1 0.002061( 23) 4 C 3 -0.000720( 3) 2 0.005144( 24) 1 -0.009511( 44) 0 5 C 4 -0.000603( 4) 3 -0.001188( 25) 2 -0.003785( 45) 0 6 C 1 0.000450( 5) 2 -0.001028( 26) 3 -0.011845( 46) 0 7 C 6 0.000326( 6) 1 0.000340( 27) 2 -0.004733( 47) 0 8 H 7 0.000073( 7) 6 -0.000337( 28) 1 -0.000275( 48) 0 9 H 7 -0.000071( 8) 6 0.000354( 29) 1 -0.000270( 49) 0 10 H 7 0.000013( 9) 6 0.000147( 30) 1 0.000107( 50) 0 11 H 6 -0.000107( 10) 1 -0.001016( 31) 2 -0.002242( 51) 0 12 O 5 -0.002350( 11) 6 -0.002722( 32) 1 -0.000217( 52) 0 13 H 12 -0.000107( 12) 5 -0.000550( 33) 6 0.000142( 53) 0 14 H 12 -0.000040( 13) 5 -0.000368( 34) 6 -0.000173( 54) 0 15 H 5 0.000024( 14) 6 0.000374( 35) 1 -0.000424( 55) 0 16 H 4 -0.000106( 15) 3 0.000239( 36) 2 -0.000622( 56) 0 17 H 4 0.000029( 16) 3 0.000037( 37) 2 -0.000563( 57) 0 18 H 3 -0.000001( 17) 2 0.000091( 38) 1 -0.000207( 58) 0 19 H 3 0.000021( 18) 2 -0.000011( 39) 1 -0.000161( 59) 0 20 H 2 -0.000020( 19) 1 -0.000020( 40) 6 0.000004( 60) 0 21 H 2 0.000010( 20) 1 0.000034( 41) 6 0.000060( 61) 0 22 H 1 0.000032( 21) 2 -0.000062( 42) 3 -0.000370( 62) 0 23 H 1 -0.000045( 22) 2 0.000016( 43) 3 -0.000338( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011845160 RMS 0.002273994 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 9.13D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 6.08D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.53D-08 Maximum DWI energy std dev = 0.000000258 at pt 47 Maximum DWI gradient std dev = 0.013331835 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.49265 # 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 -1.516659 -0.597938 -0.178337 2 6 0 -1.519460 -0.598725 1.353440 3 6 0 -0.094737 -0.595030 1.912156 4 6 0 0.704069 0.607503 1.401110 5 6 0 0.519284 0.895048 -0.029715 6 6 0 -0.613110 0.477604 -0.773832 7 6 0 -0.620448 0.625913 -2.285846 8 1 0 -0.261084 -0.300442 -2.737089 9 1 0 -1.635716 0.803702 -2.639011 10 1 0 0.018175 1.444625 -2.616700 11 1 0 -0.978674 1.507005 -0.355154 12 8 0 2.451054 -0.588600 -1.037903 13 1 0 3.254110 -0.671030 -0.507641 14 1 0 2.203836 -1.496318 -1.256162 15 1 0 1.179935 1.619315 -0.495823 16 1 0 0.440696 1.536231 1.931579 17 1 0 1.780425 0.512353 1.572915 18 1 0 0.419559 -1.512243 1.612162 19 1 0 -0.106425 -0.579783 3.002512 20 1 0 -2.063941 0.276690 1.721882 21 1 0 -2.060456 -1.475958 1.711863 22 1 0 -1.164966 -1.561148 -0.560766 23 1 0 -2.525676 -0.458195 -0.569751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531780 0.000000 3 C 2.528248 1.530364 0.000000 4 C 2.979827 2.530086 1.531451 0.000000 5 C 2.529063 2.881137 2.523533 1.471083 0.000000 6 C 1.525715 2.550537 2.938331 2.546017 1.417846 7 C 2.596651 3.943649 4.403442 3.917694 2.541958 8 H 2.865690 4.290094 4.661538 4.345178 3.060727 9 H 2.834375 4.233199 5.004417 4.672864 3.385380 10 H 3.531768 4.722458 4.968247 4.161012 2.691772 11 H 2.179788 2.765111 3.215679 2.593297 1.650540 12 O 4.059764 4.635040 3.896657 3.229768 2.636169 13 H 4.782679 5.124043 4.132308 3.432300 3.187520 14 H 3.976289 4.634504 4.016715 3.706273 3.171833 15 H 3.505514 3.953000 3.510908 2.201946 1.085486 16 H 3.582969 2.955418 2.197576 1.101499 2.064937 17 H 3.894918 3.488825 2.203999 1.094126 2.074935 18 H 2.791198 2.158992 1.093516 2.149142 2.915606 19 H 3.479496 2.171743 1.090525 2.151985 3.429438 20 H 2.162250 1.094788 2.161912 2.806102 3.181747 21 H 2.153948 1.091183 2.163378 3.475625 3.912777 22 H 1.094401 2.171660 2.862537 3.470633 3.025164 23 H 1.091260 2.175059 3.476788 3.930808 3.375601 6 7 8 9 10 6 C 0.000000 7 C 1.519288 0.000000 8 H 2.140948 1.091282 0.000000 9 H 2.151965 1.089543 1.765890 0.000000 10 H 2.174813 1.089767 1.771366 1.773876 0.000000 11 H 1.169870 2.152260 3.074967 2.478375 2.472285 12 O 3.255092 3.530797 3.213403 4.604752 3.541963 13 H 4.042970 4.456038 4.179039 5.534254 4.404021 14 H 3.473355 3.679769 3.114337 4.684498 3.908622 15 H 2.143782 2.726245 3.284095 3.631304 2.424525 16 H 3.090380 4.443127 5.065800 5.073300 4.568781 17 H 3.352229 4.546111 4.837823 5.430950 4.639777 18 H 3.273968 4.565939 4.565931 5.259299 5.175660 19 H 3.954185 5.448363 5.748476 6.006625 5.974053 20 H 2.893764 4.274052 4.844151 4.413446 4.952028 21 H 3.477053 4.740587 4.940926 4.930249 5.620228 22 H 2.122841 2.838246 2.672595 3.183272 3.829015 23 H 2.138989 2.783912 3.138569 2.581907 3.779139 11 12 13 14 15 11 H 0.000000 12 O 4.076854 0.000000 13 H 4.762725 0.965853 0.000000 14 H 4.467677 0.965767 1.531163 0.000000 15 H 2.166101 2.604704 3.089988 3.366550 0.000000 16 H 2.691582 4.168245 4.328636 4.739906 2.538830 17 H 3.509902 2.911736 2.810846 3.495384 2.421907 18 H 3.865392 3.464525 3.638115 3.378044 3.850770 19 H 4.048386 4.781812 4.860319 4.930887 4.327714 20 H 2.646802 5.361932 5.843852 5.497838 4.152541 21 H 3.786935 5.357456 5.815386 5.195553 4.995471 22 H 3.080673 3.774799 4.508145 3.440437 3.951977 23 H 2.510234 5.000400 5.784036 4.890515 4.248890 16 17 18 19 20 16 H 0.000000 17 H 1.723902 0.000000 18 H 3.065236 2.439771 0.000000 19 H 2.433878 2.607050 1.754769 0.000000 20 H 2.811339 3.854462 3.062694 2.491070 0.000000 21 H 3.921393 4.327245 2.482284 2.507417 1.752679 22 H 4.287621 4.186565 2.689745 3.844546 3.065336 23 H 4.362768 4.906677 3.813945 4.316089 2.450477 21 22 23 21 H 0.000000 22 H 2.444177 0.000000 23 H 2.541266 1.751604 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0736198 1.6416676 1.1463467 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4590241397 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.08D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000167 -0.000076 -0.000022 Rot= 1.000000 0.000076 0.000046 -0.000073 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8167500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 259. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1636 286. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1495 126. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -350.908642607 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.82080179D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000527799 -0.000361543 -0.000035997 2 6 0.000155173 -0.000224103 -0.000055249 3 6 0.000027416 -0.000109464 0.000312543 4 6 0.000955871 -0.001189935 -0.000745352 5 6 0.002282681 -0.001637756 -0.000028919 6 6 -0.002282878 0.003538931 0.000853152 7 6 0.000943157 -0.000734739 -0.000361311 8 1 0.000198302 -0.000085197 0.000138245 9 1 0.000114823 -0.000159781 -0.000173824 10 1 0.000033130 -0.000041465 -0.000080126 11 1 -0.000963595 -0.000082353 -0.000520867 12 8 -0.001936458 0.001070309 0.000147131 13 1 -0.000276622 0.000131333 0.000225502 14 1 -0.000169759 0.000043287 0.000180727 15 1 0.000270636 -0.000178153 0.000051150 16 1 -0.000157729 0.000030115 -0.000356215 17 1 0.000011451 0.000142118 0.000281111 18 1 -0.000000759 -0.000041012 0.000122355 19 1 -0.000007608 0.000092308 0.000022355 20 1 0.000006936 -0.000014728 -0.000017029 21 1 0.000025160 -0.000020058 0.000016899 22 1 0.000220130 0.000033182 0.000019012 23 1 0.000022743 -0.000201297 0.000004706 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538931 RMS 0.000745560 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000249( 1) 3 C 2 0.001442( 2) 1 0.001446( 23) 4 C 3 -0.000824( 3) 2 0.004601( 24) 1 -0.009871( 44) 0 5 C 4 -0.000546( 4) 3 -0.001490( 25) 2 -0.003521( 45) 0 6 C 1 0.000495( 5) 2 -0.001257( 26) 3 -0.012051( 46) 0 7 C 6 0.000306( 6) 1 0.000390( 27) 2 -0.005204( 47) 0 8 H 7 0.000076( 7) 6 -0.000383( 28) 1 -0.000313( 48) 0 9 H 7 -0.000080( 8) 6 0.000390( 29) 1 -0.000314( 49) 0 10 H 7 0.000012( 9) 6 0.000152( 30) 1 0.000115( 50) 0 11 H 6 -0.000101( 10) 1 -0.000994( 31) 2 -0.002213( 51) 0 12 O 5 -0.002662( 11) 6 -0.003077( 32) 1 -0.000300( 52) 0 13 H 12 -0.000125( 12) 5 -0.000627( 33) 6 0.000166( 53) 0 14 H 12 -0.000045( 13) 5 -0.000402( 34) 6 -0.000186( 54) 0 15 H 5 0.000025( 14) 6 0.000378( 35) 1 -0.000492( 55) 0 16 H 4 -0.000123( 15) 3 0.000235( 36) 2 -0.000679( 56) 0 17 H 4 0.000029( 16) 3 0.000034( 37) 2 -0.000599( 57) 0 18 H 3 -0.000001( 17) 2 0.000096( 38) 1 -0.000234( 58) 0 19 H 3 0.000023( 18) 2 -0.000015( 39) 1 -0.000178( 59) 0 20 H 2 -0.000021( 19) 1 -0.000022( 40) 6 0.000004( 60) 0 21 H 2 0.000009( 20) 1 0.000030( 41) 6 0.000062( 61) 0 22 H 1 0.000031( 21) 2 -0.000066( 42) 3 -0.000424( 62) 0 23 H 1 -0.000051( 22) 2 0.000031( 43) 3 -0.000376( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012050987 RMS 0.002317115 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.05D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 6.98D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.67D-08 Maximum DWI energy std dev = 0.000000248 at pt 47 Maximum DWI gradient std dev = 0.012538448 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.56356 # 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 -1.515893 -0.598415 -0.178384 2 6 0 -1.519229 -0.599036 1.353359 3 6 0 -0.094688 -0.595199 1.912605 4 6 0 0.705384 0.605803 1.400032 5 6 0 0.522463 0.892709 -0.029814 6 6 0 -0.616263 0.482565 -0.772633 7 6 0 -0.619101 0.624875 -2.286337 8 1 0 -0.257581 -0.301977 -2.734664 9 1 0 -1.633799 0.800920 -2.642044 10 1 0 0.018743 1.443932 -2.618035 11 1 0 -0.994599 1.505913 -0.363683 12 8 0 2.448905 -0.587421 -1.037745 13 1 0 3.249514 -0.668793 -0.503527 14 1 0 2.200901 -1.495670 -1.253087 15 1 0 1.184447 1.616331 -0.495117 16 1 0 0.437985 1.536776 1.925801 17 1 0 1.781118 0.514728 1.577667 18 1 0 0.419522 -1.513006 1.614285 19 1 0 -0.106566 -0.578188 3.002930 20 1 0 -2.063808 0.276417 1.721587 21 1 0 -2.060022 -1.476298 1.712109 22 1 0 -1.161094 -1.560563 -0.560462 23 1 0 -2.525341 -0.461669 -0.569711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531747 0.000000 3 C 2.528254 1.530388 0.000000 4 C 2.979196 2.530359 1.531422 0.000000 5 C 2.529905 2.882182 2.523437 1.469773 0.000000 6 C 1.526756 2.550500 2.940087 2.546058 1.420104 7 C 2.596948 3.944056 4.403941 3.917134 2.542990 8 H 2.864575 4.288582 4.659358 4.341322 3.058097 9 H 2.835782 4.235121 5.006279 4.674208 3.388456 10 H 3.532447 4.723457 4.969669 4.161586 2.693783 11 H 2.175840 2.766637 3.225833 2.609757 1.670019 12 O 4.056877 4.632882 3.895444 3.225896 2.630188 13 H 4.777005 5.117987 4.126353 3.423555 3.177971 14 H 3.971727 4.629998 4.012752 3.700244 3.165108 15 H 3.506744 3.954058 3.510580 2.200512 1.085522 16 H 3.578306 2.952976 2.197551 1.102110 2.060677 17 H 3.897831 3.490425 2.205168 1.094099 2.076313 18 H 2.792127 2.159208 1.093516 2.148715 2.915668 19 H 3.479565 2.171897 1.090523 2.151832 3.428812 20 H 2.162274 1.094795 2.161860 2.807191 3.183711 21 H 2.154233 1.091214 2.163117 3.475631 3.913530 22 H 1.094347 2.171522 2.860980 3.467048 3.022333 23 H 1.091247 2.174702 3.476750 3.931535 3.378599 6 7 8 9 10 6 C 0.000000 7 C 1.520381 0.000000 8 H 2.143298 1.091215 0.000000 9 H 2.152075 1.089556 1.766052 0.000000 10 H 2.175539 1.089827 1.771485 1.773397 0.000000 11 H 1.165170 2.147981 3.071354 2.469113 2.472408 12 O 3.257362 3.527223 3.207192 4.601059 3.539689 13 H 4.042557 4.451760 4.172798 5.529924 4.401435 14 H 3.475725 3.676511 3.108715 4.680647 3.907194 15 H 2.145925 2.728413 3.282517 3.635478 2.428038 16 H 3.082912 4.437465 5.058138 5.069416 4.564080 17 H 3.357436 4.550132 4.839370 5.435947 4.644707 18 H 3.279105 4.567727 4.564912 5.261817 5.178479 19 H 3.954727 5.448523 5.746224 6.008337 5.974941 20 H 2.891196 4.274582 4.843053 4.416025 4.953022 21 H 3.477862 4.741176 4.939799 4.932143 5.621312 22 H 2.125142 2.836995 2.669744 3.183243 3.827874 23 H 2.139470 2.785881 3.139309 2.585255 3.781443 11 12 13 14 15 11 H 0.000000 12 O 4.085844 0.000000 13 H 4.770890 0.965911 0.000000 14 H 4.473451 0.965813 1.531389 0.000000 15 H 2.185796 2.598042 3.079994 3.360394 0.000000 16 H 2.700923 4.163966 4.320979 4.733807 2.534635 17 H 3.529290 2.915656 2.808608 3.497297 2.421978 18 H 3.876335 3.465309 3.634099 3.375712 3.850641 19 H 4.057852 4.780960 4.854557 4.927460 4.326541 20 H 2.646360 5.359544 5.837460 5.493334 4.154552 21 H 3.786506 5.355579 5.809671 5.191168 4.996276 22 H 3.077291 3.769204 4.500218 3.433214 3.949492 23 H 2.501399 4.997798 5.778946 4.886054 4.252784 16 17 18 19 20 16 H 0.000000 17 H 1.723306 0.000000 18 H 3.065706 2.442742 0.000000 19 H 2.435122 2.605608 1.754705 0.000000 20 H 2.808769 3.854992 3.062757 2.490580 0.000000 21 H 3.919735 4.328581 2.481745 2.507751 1.752745 22 H 4.281597 4.187486 2.688891 3.843807 3.065474 23 H 4.359204 4.910210 3.814101 4.315995 2.451087 21 22 23 21 H 0.000000 22 H 2.445352 0.000000 23 H 2.540215 1.751805 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0745835 1.6426524 1.1466677 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4612652477 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.10D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000151 -0.000082 -0.000010 Rot= 1.000000 0.000079 0.000050 -0.000074 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8147712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1386 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1154 887. Error on total polarization charges = 0.01067 SCF Done: E(RB3LYP) = -350.908802160 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.80791878D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000586272 -0.000338008 -0.000037511 2 6 0.000178291 -0.000226848 -0.000060818 3 6 0.000037924 -0.000128589 0.000339706 4 6 0.001025859 -0.001271456 -0.000785350 5 6 0.002262814 -0.001642917 -0.000091657 6 6 -0.002320295 0.003593694 0.000836267 7 6 0.001008584 -0.000779342 -0.000343490 8 1 0.000218101 -0.000088114 0.000156067 9 1 0.000125346 -0.000181444 -0.000186125 10 1 0.000035001 -0.000043724 -0.000080976 11 1 -0.000919444 -0.000068335 -0.000496880 12 8 -0.002158247 0.001177027 0.000180091 13 1 -0.000312652 0.000144752 0.000249444 14 1 -0.000182400 0.000048399 0.000192674 15 1 0.000286835 -0.000202195 0.000037666 16 1 -0.000173790 0.000019385 -0.000375114 17 1 0.000009503 0.000145353 0.000291452 18 1 -0.000002933 -0.000046474 0.000133453 19 1 -0.000009465 0.000099755 0.000023900 20 1 0.000007104 -0.000016184 -0.000017188 21 1 0.000026506 -0.000020985 0.000013741 22 1 0.000242479 0.000043115 0.000020735 23 1 0.000028607 -0.000216862 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003593694 RMS 0.000767797 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000324( 1) 3 C 2 0.001281( 2) 1 0.000641( 23) 4 C 3 -0.000923( 3) 2 0.003774( 24) 1 -0.010018( 44) 0 5 C 4 -0.000457( 4) 3 -0.001819( 25) 2 -0.003122( 45) 0 6 C 1 0.000534( 5) 2 -0.001517( 26) 3 -0.011903( 46) 0 7 C 6 0.000272( 6) 1 0.000445( 27) 2 -0.005598( 47) 0 8 H 7 0.000077( 7) 6 -0.000424( 28) 1 -0.000348( 48) 0 9 H 7 -0.000090( 8) 6 0.000417( 29) 1 -0.000355( 49) 0 10 H 7 0.000012( 9) 6 0.000154( 30) 1 0.000120( 50) 0 11 H 6 -0.000087( 10) 1 -0.000938( 31) 2 -0.002115( 51) 0 12 O 5 -0.002958( 11) 6 -0.003435( 32) 1 -0.000397( 52) 0 13 H 12 -0.000144( 12) 5 -0.000698( 33) 6 0.000189( 53) 0 14 H 12 -0.000049( 13) 5 -0.000431( 34) 6 -0.000196( 54) 0 15 H 5 0.000025( 14) 6 0.000371( 35) 1 -0.000550( 55) 0 16 H 4 -0.000138( 15) 3 0.000224( 36) 2 -0.000721( 56) 0 17 H 4 0.000028( 16) 3 0.000031( 37) 2 -0.000620( 57) 0 18 H 3 -0.000000( 17) 2 0.000101( 38) 1 -0.000258( 58) 0 19 H 3 0.000024( 18) 2 -0.000019( 39) 1 -0.000192( 59) 0 20 H 2 -0.000022( 19) 1 -0.000021( 40) 6 0.000005( 60) 0 21 H 2 0.000008( 20) 1 0.000024( 41) 6 0.000065( 61) 0 22 H 1 0.000029( 21) 2 -0.000068( 42) 3 -0.000472( 62) 0 23 H 1 -0.000057( 22) 2 0.000046( 43) 3 -0.000404( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011903339 RMS 0.002310037 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.18D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 7.87D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.83D-08 Maximum DWI energy std dev = 0.000000236 at pt 47 Maximum DWI gradient std dev = 0.012209109 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.63446 # 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 -1.515058 -0.598842 -0.178430 2 6 0 -1.518968 -0.599347 1.353273 3 6 0 -0.094624 -0.595391 1.913082 4 6 0 0.706767 0.604022 1.398916 5 6 0 0.525550 0.890412 -0.030000 6 6 0 -0.619395 0.487486 -0.771488 7 6 0 -0.617683 0.623797 -2.286788 8 1 0 -0.253790 -0.303559 -2.731999 9 1 0 -1.631778 0.797830 -2.645229 10 1 0 0.019332 1.443220 -2.619357 11 1 0 -1.009462 1.505121 -0.371618 12 8 0 2.446548 -0.586148 -1.037556 13 1 0 3.244460 -0.666372 -0.499038 14 1 0 2.197795 -1.494958 -1.249861 15 1 0 1.189155 1.613005 -0.494651 16 1 0 0.435048 1.537187 1.919848 17 1 0 1.781789 0.517097 1.582500 18 1 0 0.419458 -1.513851 1.616552 19 1 0 -0.106735 -0.576498 3.003373 20 1 0 -2.063678 0.276120 1.721300 21 1 0 -2.059570 -1.476656 1.712291 22 1 0 -1.156920 -1.559846 -0.560147 23 1 0 -2.524923 -0.465322 -0.569756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531709 0.000000 3 C 2.528254 1.530411 0.000000 4 C 2.978491 2.530628 1.531400 0.000000 5 C 2.530610 2.883207 2.523449 1.468558 0.000000 6 C 1.527756 2.550499 2.941924 2.546162 1.422340 7 C 2.597172 3.944419 4.404420 3.916500 2.543847 8 H 2.863337 4.286912 4.656959 4.337145 3.055116 9 H 2.837148 4.237080 5.008203 4.675624 3.391467 10 H 3.533057 4.724430 4.971108 4.162131 2.695667 11 H 2.172466 2.768327 3.235573 2.625302 1.688440 12 O 4.053712 4.630503 3.894086 3.221760 2.624049 13 H 4.770782 5.111340 4.119811 3.414091 3.167972 14 H 3.966896 4.625230 4.008567 3.693901 3.158236 15 H 3.507853 3.955156 3.510310 2.199168 1.085547 16 H 3.573277 2.950248 2.197382 1.102723 2.056312 17 H 3.900692 3.491990 2.206318 1.094044 2.077898 18 H 2.793126 2.159427 1.093516 2.148324 2.915968 19 H 3.479619 2.172039 1.090522 2.151672 3.428259 20 H 2.162294 1.094803 2.161824 2.808348 3.185672 21 H 2.154502 1.091245 2.162859 3.475636 3.914260 22 H 1.094303 2.171362 2.859284 3.463176 3.019193 23 H 1.091234 2.174385 3.476745 3.932301 3.381529 6 7 8 9 10 6 C 0.000000 7 C 1.521420 0.000000 8 H 2.145465 1.091155 0.000000 9 H 2.152240 1.089566 1.766193 0.000000 10 H 2.176240 1.089883 1.771588 1.772953 0.000000 11 H 1.160875 2.144319 3.068186 2.461066 2.472768 12 O 3.259369 3.523359 3.200440 4.597037 3.537203 13 H 4.041657 4.447104 4.165993 5.525189 4.398588 14 H 3.477856 3.673045 3.102649 4.676490 3.905651 15 H 2.148089 2.730376 3.280401 3.639664 2.431396 16 H 3.075225 4.431514 5.050002 5.065406 4.559169 17 H 3.362710 4.554146 4.840657 5.441042 4.649683 18 H 3.284402 4.569602 4.563766 5.264428 5.181437 19 H 3.955307 5.448631 5.743745 6.010094 5.975805 20 H 2.888705 4.275108 4.841858 4.418743 4.954024 21 H 3.478666 4.741685 4.938492 4.933991 5.622338 22 H 2.127244 2.835554 2.666616 3.183032 3.826529 23 H 2.139994 2.787821 3.139985 2.588600 3.783733 11 12 13 14 15 11 H 0.000000 12 O 4.094006 0.000000 13 H 4.777810 0.965971 0.000000 14 H 4.478648 0.965861 1.531599 0.000000 15 H 2.204697 2.590764 3.069179 3.353675 0.000000 16 H 2.708957 4.159438 4.312712 4.727392 2.530658 17 H 3.547654 2.919546 2.805852 3.499099 2.422145 18 H 3.887007 3.466125 3.629681 3.373301 3.850563 19 H 4.066770 4.780006 4.848244 4.923862 4.325439 20 H 2.646152 5.356952 5.830482 5.488594 4.156756 21 H 3.786343 5.353482 5.803385 5.186505 4.997080 22 H 3.074299 3.763110 4.491568 3.425497 3.946561 23 H 2.493698 4.994894 5.773318 4.881266 4.256696 16 17 18 19 20 16 H 0.000000 17 H 1.722817 0.000000 18 H 3.066115 2.445783 0.000000 19 H 2.436231 2.604103 1.754645 0.000000 20 H 2.805948 3.855510 3.062830 2.490039 0.000000 21 H 3.917837 4.329889 2.481155 2.508136 1.752803 22 H 4.275085 4.188155 2.687955 3.842986 3.065613 23 H 4.355410 4.913769 3.814280 4.315929 2.451819 21 22 23 21 H 0.000000 22 H 2.446563 0.000000 23 H 2.539111 1.752001 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0757383 1.6437321 1.1470658 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4729136525 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.12D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000135 -0.000088 0.000004 Rot= 1.000000 0.000082 0.000053 -0.000074 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8177403. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 277. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1637 286. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 277. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1234 878. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -350.908963324 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.79403837D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.66D-02 8.61D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 6.49D-03 1.16D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 7.88D-05 1.46D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.03D-07 5.55D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.67D-10 1.35D-06. 39 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.50D-13 4.54D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.77D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 371 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000637787 -0.000300358 -0.000038225 2 6 0.000201134 -0.000229098 -0.000064818 3 6 0.000050138 -0.000146630 0.000361061 4 6 0.001066702 -0.001321534 -0.000812377 5 6 0.002201843 -0.001621935 -0.000159557 6 6 -0.002288254 0.003560607 0.000798008 7 6 0.001061624 -0.000811148 -0.000315381 8 1 0.000235106 -0.000088554 0.000171435 9 1 0.000133767 -0.000201124 -0.000194047 10 1 0.000035897 -0.000044603 -0.000080320 11 1 -0.000856763 -0.000049362 -0.000462108 12 8 -0.002369299 0.001271274 0.000215869 13 1 -0.000346907 0.000157220 0.000268945 14 1 -0.000193299 0.000053462 0.000202656 15 1 0.000294909 -0.000220876 0.000023479 16 1 -0.000184622 0.000007123 -0.000384878 17 1 0.000006582 0.000145219 0.000293066 18 1 -0.000004733 -0.000050988 0.000142316 19 1 -0.000010987 0.000105599 0.000024873 20 1 0.000007048 -0.000018294 -0.000016392 21 1 0.000027894 -0.000022392 0.000009438 22 1 0.000259520 0.000052944 0.000021967 23 1 0.000034914 -0.000226552 -0.000005008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003560607 RMS 0.000775930 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000404( 1) 3 C 2 0.001064( 2) 1 -0.000295( 23) 4 C 3 -0.001016( 3) 2 0.002729( 24) 1 -0.009971( 44) 0 5 C 4 -0.000348( 4) 3 -0.002165( 25) 2 -0.002624( 45) 0 6 C 1 0.000569( 5) 2 -0.001790( 26) 3 -0.011462( 46) 0 7 C 6 0.000227( 6) 1 0.000504( 27) 2 -0.005905( 47) 0 8 H 7 0.000076( 7) 6 -0.000458( 28) 1 -0.000380( 48) 0 9 H 7 -0.000099( 8) 6 0.000435( 29) 1 -0.000392( 49) 0 10 H 7 0.000012( 9) 6 0.000152( 30) 1 0.000122( 50) 0 11 H 6 -0.000068( 10) 1 -0.000861( 31) 2 -0.001976( 51) 0 12 O 5 -0.003234( 11) 6 -0.003792( 32) 1 -0.000508( 52) 0 13 H 12 -0.000164( 12) 5 -0.000761( 33) 6 0.000208( 53) 0 14 H 12 -0.000054( 13) 5 -0.000457( 34) 6 -0.000205( 54) 0 15 H 5 0.000024( 14) 6 0.000355( 35) 1 -0.000593( 55) 0 16 H 4 -0.000151( 15) 3 0.000207( 36) 2 -0.000743( 56) 0 17 H 4 0.000025( 16) 3 0.000029( 37) 2 -0.000623( 57) 0 18 H 3 0.000000( 17) 2 0.000104( 38) 1 -0.000278( 58) 0 19 H 3 0.000025( 18) 2 -0.000022( 39) 1 -0.000203( 59) 0 20 H 2 -0.000024( 19) 1 -0.000019( 40) 6 0.000007( 60) 0 21 H 2 0.000007( 20) 1 0.000016( 41) 6 0.000069( 61) 0 22 H 1 0.000025( 21) 2 -0.000068( 42) 3 -0.000509( 62) 0 23 H 1 -0.000063( 22) 2 0.000061( 43) 3 -0.000420( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011461854 RMS 0.002269623 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.28D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 8.52D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.86D-08 Maximum DWI energy std dev = 0.000000242 at pt 33 Maximum DWI gradient std dev = 0.008481948 at pt 43 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.70537 # 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 -1.514145 -0.599211 -0.178478 2 6 0 -1.518674 -0.599664 1.353182 3 6 0 -0.094544 -0.595606 1.913588 4 6 0 0.708209 0.602165 1.397759 5 6 0 0.528542 0.888160 -0.030280 6 6 0 -0.622473 0.492340 -0.770407 7 6 0 -0.616185 0.622673 -2.287193 8 1 0 -0.249716 -0.305167 -2.729105 9 1 0 -1.629644 0.794411 -2.648523 10 1 0 0.019932 1.442497 -2.620664 11 1 0 -1.023155 1.504643 -0.378907 12 8 0 2.443952 -0.584771 -1.037328 13 1 0 3.238902 -0.663734 -0.494194 14 1 0 2.194501 -1.494167 -1.246485 15 1 0 1.194018 1.609368 -0.494426 16 1 0 0.431910 1.537436 1.913725 17 1 0 1.782404 0.519442 1.587353 18 1 0 0.419371 -1.514767 1.618956 19 1 0 -0.106926 -0.574715 3.003836 20 1 0 -2.063554 0.275785 1.721031 21 1 0 -2.059094 -1.477042 1.712396 22 1 0 -1.152482 -1.558990 -0.559826 23 1 0 -2.524399 -0.469097 -0.569892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531666 0.000000 3 C 2.528244 1.530431 0.000000 4 C 2.977698 2.530888 1.531388 0.000000 5 C 2.531166 2.884213 2.523573 1.467436 0.000000 6 C 1.528707 2.550545 2.943835 2.546315 1.424533 7 C 2.597308 3.944733 4.404869 3.915777 2.544511 8 H 2.861982 4.285096 4.654356 4.332652 3.051781 9 H 2.838422 4.239032 5.010142 4.677062 3.394370 10 H 3.533587 4.725376 4.972565 4.162644 2.697417 11 H 2.169664 2.770159 3.244826 2.639816 1.705683 12 O 4.050230 4.627869 3.892555 3.217339 2.617722 13 H 4.763958 5.104061 4.112654 3.403879 3.157475 14 H 3.961772 4.620181 4.004147 3.687234 3.151199 15 H 3.508816 3.956283 3.510104 2.197915 1.085555 16 H 3.567871 2.947234 2.197049 1.103311 2.051842 17 H 3.903431 3.493473 2.207418 1.093930 2.079630 18 H 2.794190 2.159646 1.093514 2.147966 2.916497 19 H 3.479653 2.172169 1.090519 2.151506 3.427781 20 H 2.162314 1.094814 2.161805 2.809573 3.187641 21 H 2.154754 1.091275 2.162606 3.475640 3.914967 22 H 1.094259 2.171175 2.857467 3.459032 3.015760 23 H 1.091214 2.174107 3.476761 3.933066 3.384342 6 7 8 9 10 6 C 0.000000 7 C 1.522388 0.000000 8 H 2.147432 1.091088 0.000000 9 H 2.152431 1.089565 1.766286 0.000000 10 H 2.176909 1.089936 1.771665 1.772538 0.000000 11 H 1.156968 2.141273 3.065461 2.454264 2.473331 12 O 3.261039 3.519165 3.193138 4.592632 3.534493 13 H 4.040175 4.442002 4.158588 5.519969 4.395435 14 H 3.479684 3.669337 3.096139 4.671978 3.903986 15 H 2.150245 2.732108 3.277743 3.643810 2.434587 16 H 3.067330 4.425269 5.041396 5.061244 4.554055 17 H 3.367966 4.558069 4.841622 5.446129 4.654647 18 H 3.289829 4.571545 4.562504 5.267080 5.184529 19 H 3.955920 5.448676 5.741050 6.011849 5.976641 20 H 2.886325 4.275636 4.840581 4.421566 4.955042 21 H 3.479463 4.742099 4.937011 4.935741 5.623297 22 H 2.129134 2.833913 2.663237 3.182583 3.824988 23 H 2.140535 2.789688 3.140582 2.591861 3.785958 11 12 13 14 15 11 H 0.000000 12 O 4.101219 0.000000 13 H 4.783334 0.966010 0.000000 14 H 4.483175 0.965905 1.531775 0.000000 15 H 2.222649 2.582890 3.057538 3.346413 0.000000 16 H 2.715594 4.154611 4.303769 4.720621 2.526890 17 H 3.564823 2.923334 2.802523 3.500726 2.422383 18 H 3.897329 3.466939 3.624833 3.370795 3.850542 19 H 4.075065 4.778921 4.841354 4.920079 4.324408 20 H 2.646178 5.354130 5.822882 5.483603 4.159142 21 H 3.786445 5.351127 5.796489 5.181538 4.997873 22 H 3.071694 3.756521 4.482192 3.417308 3.943201 23 H 2.487138 4.991631 5.767084 4.876121 4.260556 16 17 18 19 20 16 H 0.000000 17 H 1.722401 0.000000 18 H 3.066429 2.448849 0.000000 19 H 2.437185 2.602531 1.754588 0.000000 20 H 2.802897 3.855986 3.062909 2.489444 0.000000 21 H 3.915701 4.331131 2.480513 2.508580 1.752854 22 H 4.268092 4.188534 2.686963 3.842092 3.065740 23 H 4.351355 4.917262 3.814480 4.315885 2.452663 21 22 23 21 H 0.000000 22 H 2.447786 0.000000 23 H 2.537972 1.752177 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0771223 1.6449207 1.1475560 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4964597379 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.14D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000118 -0.000092 0.000017 Rot= 1.000000 0.000084 0.000057 -0.000075 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8177403. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 290. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1137 861. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 290. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1349 635. Error on total polarization charges = 0.01069 SCF Done: E(RB3LYP) = -350.909123578 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.77945074D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000679852 -0.000245861 -0.000036032 2 6 0.000222941 -0.000229983 -0.000067752 3 6 0.000064610 -0.000162813 0.000372554 4 6 0.001059490 -0.001346083 -0.000834007 5 6 0.002113512 -0.001590641 -0.000231385 6 6 -0.002182623 0.003447974 0.000749522 7 6 0.001100196 -0.000822094 -0.000277564 8 1 0.000252977 -0.000094320 0.000181489 9 1 0.000134524 -0.000216342 -0.000200428 10 1 0.000036107 -0.000043884 -0.000078344 11 1 -0.000790488 -0.000025986 -0.000424112 12 8 -0.002585665 0.001360112 0.000243649 13 1 -0.000359918 0.000166365 0.000296171 14 1 -0.000203817 0.000052941 0.000209389 15 1 0.000295629 -0.000229175 0.000008670 16 1 -0.000190643 0.000004785 -0.000376363 17 1 0.000023710 0.000140282 0.000289632 18 1 -0.000005794 -0.000056568 0.000148915 19 1 -0.000012073 0.000110019 0.000027434 20 1 0.000007782 -0.000020999 -0.000015783 21 1 0.000029468 -0.000024238 0.000004093 22 1 0.000273561 0.000057289 0.000020414 23 1 0.000036661 -0.000230780 -0.000010163 ------------------------------------------------------------------- Cartesian Forces: Max 0.003447974 RMS 0.000772803 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000485( 1) 3 C 2 0.000809( 2) 1 -0.001299( 23) 4 C 3 -0.001102( 3) 2 0.001541( 24) 1 -0.009763( 44) 0 5 C 4 -0.000227( 4) 3 -0.002524( 25) 2 -0.002073( 45) 0 6 C 1 0.000599( 5) 2 -0.002067( 26) 3 -0.010802( 46) 0 7 C 6 0.000179( 6) 1 0.000565( 27) 2 -0.006117( 47) 0 8 H 7 0.000083( 7) 6 -0.000487( 28) 1 -0.000409( 48) 0 9 H 7 -0.000100( 8) 6 0.000446( 29) 1 -0.000422( 49) 0 10 H 7 0.000012( 9) 6 0.000148( 30) 1 0.000121( 50) 0 11 H 6 -0.000045( 10) 1 -0.000778( 31) 2 -0.001827( 51) 0 12 O 5 -0.003488( 11) 6 -0.004142( 32) 1 -0.000635( 52) 0 13 H 12 -0.000161( 12) 5 -0.000815( 33) 6 0.000224( 53) 0 14 H 12 -0.000053( 13) 5 -0.000478( 34) 6 -0.000211( 54) 0 15 H 5 0.000026( 14) 6 0.000329( 35) 1 -0.000614( 55) 0 16 H 4 -0.000147( 15) 3 0.000187( 36) 2 -0.000740( 56) 0 17 H 4 0.000042( 16) 3 0.000028( 37) 2 -0.000611( 57) 0 18 H 3 0.000002( 17) 2 0.000105( 38) 1 -0.000294( 58) 0 19 H 3 0.000028( 18) 2 -0.000025( 39) 1 -0.000212( 59) 0 20 H 2 -0.000026( 19) 1 -0.000016( 40) 6 0.000009( 60) 0 21 H 2 0.000006( 20) 1 0.000005( 41) 6 0.000074( 61) 0 22 H 1 0.000026( 21) 2 -0.000065( 42) 3 -0.000538( 62) 0 23 H 1 -0.000063( 22) 2 0.000073( 43) 3 -0.000428( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010802376 RMS 0.002214389 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.41D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 9.41D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.30D-08 Maximum DWI energy std dev = 0.000000067 at pt 31 Maximum DWI gradient std dev = 0.005400013 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 0.77627 # 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 -1.513166 -0.599520 -0.178527 2 6 0 -1.518347 -0.599987 1.353084 3 6 0 -0.094442 -0.595845 1.914114 4 6 0 0.709669 0.600274 1.396572 5 6 0 0.531463 0.885931 -0.030648 6 6 0 -0.625440 0.497089 -0.769383 7 6 0 -0.614618 0.621515 -2.287560 8 1 0 -0.245351 -0.306796 -2.726036 9 1 0 -1.627434 0.790706 -2.651907 10 1 0 0.020526 1.441788 -2.621949 11 1 0 -1.035954 1.504396 -0.385750 12 8 0 2.441114 -0.583294 -1.037060 13 1 0 3.232888 -0.660902 -0.488980 14 1 0 2.191011 -1.493317 -1.242940 15 1 0 1.198906 1.605586 -0.494392 16 1 0 0.428718 1.537569 1.907630 17 1 0 1.783035 0.521730 1.592127 18 1 0 0.419273 -1.515757 1.621480 19 1 0 -0.107133 -0.572852 3.004319 20 1 0 -2.063419 0.275417 1.720778 21 1 0 -2.058591 -1.477460 1.712419 22 1 0 -1.147838 -1.558033 -0.559500 23 1 0 -2.523796 -0.472946 -0.570101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531620 0.000000 3 C 2.528228 1.530450 0.000000 4 C 2.976817 2.531121 1.531387 0.000000 5 C 2.531588 2.885201 2.523790 1.466396 0.000000 6 C 1.529614 2.550632 2.945780 2.546474 1.426658 7 C 2.597371 3.945007 4.405294 3.914974 2.545008 8 H 2.860567 4.283188 4.651593 4.327903 3.048139 9 H 2.839611 4.240976 5.012099 4.678515 3.397190 10 H 3.534043 4.726294 4.974036 4.163121 2.699050 11 H 2.167287 2.772124 3.253741 2.653547 1.722031 12 O 4.046439 4.624975 3.890839 3.212678 2.611179 13 H 4.756593 5.096189 4.104902 3.393008 3.146500 14 H 3.956358 4.614836 3.999468 3.680289 3.143974 15 H 3.509643 3.957421 3.509978 2.196759 1.085561 16 H 3.562318 2.944100 2.196633 1.103918 2.047464 17 H 3.906067 3.494927 2.208522 1.093858 2.081460 18 H 2.795323 2.159870 1.093515 2.147673 2.917228 19 H 3.479676 2.172288 1.090521 2.151335 3.427372 20 H 2.162326 1.094822 2.161793 2.810812 3.189614 21 H 2.154982 1.091304 2.162361 3.475630 3.915645 22 H 1.094236 2.170969 2.855559 3.454684 3.012091 23 H 1.091203 2.173869 3.476807 3.933815 3.387058 6 7 8 9 10 6 C 0.000000 7 C 1.523305 0.000000 8 H 2.149230 1.091046 0.000000 9 H 2.152695 1.089574 1.766398 0.000000 10 H 2.177551 1.089987 1.771742 1.772168 0.000000 11 H 1.153414 2.138664 3.063072 2.448401 2.473996 12 O 3.262304 3.514656 3.185307 4.587885 3.531582 13 H 4.038102 4.436528 4.150657 5.514359 4.392053 14 H 3.481144 3.665419 3.089217 4.667169 3.902244 15 H 2.152353 2.733627 3.274648 3.647890 2.437603 16 H 3.059452 4.418973 5.032585 5.057167 4.548942 17 H 3.373143 4.561871 4.842245 5.451190 4.659547 18 H 3.295330 4.573560 4.561163 5.269783 5.187750 19 H 3.956544 5.448673 5.738193 6.013609 5.977454 20 H 2.884065 4.276165 4.839267 4.424475 4.956060 21 H 3.480245 4.742424 4.935401 4.937390 5.624187 22 H 2.130839 2.832127 2.659691 3.181941 3.823309 23 H 2.141129 2.791500 3.141174 2.595033 3.788121 11 12 13 14 15 11 H 0.000000 12 O 4.107633 0.000000 13 H 4.787712 0.966086 0.000000 14 H 4.487133 0.965961 1.531953 0.000000 15 H 2.239786 2.574639 3.045338 3.338832 0.000000 16 H 2.721388 4.149578 4.294227 4.713602 2.523395 17 H 3.581107 2.926904 2.798517 3.502066 2.422708 18 H 3.907426 3.467732 3.619565 3.368154 3.850652 19 H 4.082920 4.777700 4.833904 4.916089 4.323460 20 H 2.646420 5.351063 5.814688 5.478342 4.161622 21 H 3.786762 5.348506 5.789013 5.176245 4.998647 22 H 3.069394 3.749501 4.472201 3.408693 3.939535 23 H 2.481439 4.988041 5.760322 4.870654 4.264333 16 17 18 19 20 16 H 0.000000 17 H 1.722106 0.000000 18 H 3.066720 2.451951 0.000000 19 H 2.437979 2.600987 1.754541 0.000000 20 H 2.799766 3.856480 3.062993 2.488793 0.000000 21 H 3.913466 4.332358 2.479827 2.509085 1.752904 22 H 4.260870 4.188667 2.685945 3.841153 3.065860 23 H 4.347259 4.920712 3.814725 4.315868 2.453594 21 22 23 21 H 0.000000 22 H 2.448996 0.000000 23 H 2.536802 1.752365 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0787235 1.6462113 1.1481358 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5299152296 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.16D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000106 -0.000094 0.000029 Rot= 1.000000 0.000087 0.000060 -0.000076 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8167500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 285. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1385 393. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 285. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1299 564. Error on total polarization charges = 0.01070 SCF Done: E(RB3LYP) = -350.909280957 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.78118293D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000718934 -0.000200036 -0.000039585 2 6 0.000244435 -0.000231309 -0.000071142 3 6 0.000078201 -0.000175162 0.000382289 4 6 0.001077725 -0.001348068 -0.000828953 5 6 0.001999799 -0.001508621 -0.000289134 6 6 -0.002065288 0.003286139 0.000675204 7 6 0.001133384 -0.000837285 -0.000241801 8 1 0.000262131 -0.000087627 0.000189529 9 1 0.000141400 -0.000231756 -0.000197613 10 1 0.000034492 -0.000042885 -0.000075293 11 1 -0.000701632 -0.000012120 -0.000378529 12 8 -0.002766586 0.001425962 0.000292922 13 1 -0.000397546 0.000178009 0.000299876 14 1 -0.000211359 0.000060788 0.000215565 15 1 0.000293044 -0.000240150 -0.000002317 16 1 -0.000189662 -0.000011953 -0.000378636 17 1 0.000006001 0.000133052 0.000276734 18 1 -0.000006370 -0.000057703 0.000152815 19 1 -0.000012668 0.000112224 0.000026278 20 1 0.000007989 -0.000022837 -0.000014208 21 1 0.000030479 -0.000025774 -0.000000943 22 1 0.000277538 0.000066067 0.000021314 23 1 0.000045556 -0.000228955 -0.000014373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003286139 RMS 0.000761978 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000548( 1) 3 C 2 0.000541( 2) 1 -0.002293( 23) 4 C 3 -0.001171( 3) 2 0.000323( 24) 1 -0.009329( 44) 0 5 C 4 -0.000112( 4) 3 -0.002828( 25) 2 -0.001420( 45) 0 6 C 1 0.000616( 5) 2 -0.002278( 26) 3 -0.009944( 46) 0 7 C 6 0.000125( 6) 1 0.000622( 27) 2 -0.006267( 47) 0 8 H 7 0.000077( 7) 6 -0.000498( 28) 1 -0.000431( 48) 0 9 H 7 -0.000110( 8) 6 0.000443( 29) 1 -0.000449( 49) 0 10 H 7 0.000011( 9) 6 0.000143( 30) 1 0.000117( 50) 0 11 H 6 -0.000031( 10) 1 -0.000677( 31) 2 -0.001630( 51) 0 12 O 5 -0.003725( 11) 6 -0.004490( 32) 1 -0.000774( 52) 0 13 H 12 -0.000192( 12) 5 -0.000859( 33) 6 0.000235( 53) 0 14 H 12 -0.000060( 13) 5 -0.000497( 34) 6 -0.000214( 54) 0 15 H 5 0.000022( 14) 6 0.000307( 35) 1 -0.000633( 55) 0 16 H 4 -0.000162( 15) 3 0.000173( 36) 2 -0.000735( 56) 0 17 H 4 0.000024( 16) 3 0.000019( 37) 2 -0.000585( 57) 0 18 H 3 0.000002( 17) 2 0.000107( 38) 1 -0.000302( 58) 0 19 H 3 0.000027( 18) 2 -0.000026( 39) 1 -0.000216( 59) 0 20 H 2 -0.000027( 19) 1 -0.000011( 40) 6 0.000010( 60) 0 21 H 2 0.000005( 20) 1 -0.000006( 41) 6 0.000077( 61) 0 22 H 1 0.000019( 21) 2 -0.000062( 42) 3 -0.000550( 62) 0 23 H 1 -0.000069( 22) 2 0.000087( 43) 3 -0.000422( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009943730 RMS 0.002146792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.57D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.05D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.16D-08 Maximum DWI energy std dev = 0.000000153 at pt 35 Maximum DWI gradient std dev = 0.010693611 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 0.84717 # 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 -1.512105 -0.599763 -0.178581 2 6 0 -1.517978 -0.600320 1.352978 3 6 0 -0.094317 -0.596106 1.914664 4 6 0 0.711168 0.598333 1.395356 5 6 0 0.534284 0.883760 -0.031111 6 6 0 -0.628280 0.501697 -0.768442 7 6 0 -0.612963 0.620314 -2.287880 8 1 0 -0.240684 -0.308423 -2.722790 9 1 0 -1.625126 0.786663 -2.655345 10 1 0 0.021108 1.441093 -2.623210 11 1 0 -1.047556 1.504421 -0.391970 12 8 0 2.437983 -0.581700 -1.036738 13 1 0 3.226327 -0.657824 -0.483415 14 1 0 2.187279 -1.492380 -1.239214 15 1 0 1.203856 1.601604 -0.494570 16 1 0 0.425459 1.537543 1.901483 17 1 0 1.783620 0.523918 1.596802 18 1 0 0.419169 -1.516809 1.624127 19 1 0 -0.107356 -0.570908 3.004817 20 1 0 -2.063278 0.275006 1.720546 21 1 0 -2.058054 -1.477917 1.712349 22 1 0 -1.143004 -1.556956 -0.559177 23 1 0 -2.523075 -0.476837 -0.570398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531570 0.000000 3 C 2.528203 1.530464 0.000000 4 C 2.975845 2.531335 1.531395 0.000000 5 C 2.531856 2.886169 2.524120 1.465456 0.000000 6 C 1.530456 2.550770 2.947769 2.546660 1.428700 7 C 2.597342 3.945230 4.405683 3.914080 2.545306 8 H 2.859089 4.281188 4.648673 4.322887 3.044177 9 H 2.840653 4.242859 5.014021 4.679948 3.399865 10 H 3.534409 4.727179 4.975520 4.163567 2.700546 11 H 2.165394 2.774180 3.262122 2.666202 1.737140 12 O 4.042271 4.621766 3.888897 3.207717 2.604406 13 H 4.748582 5.087639 4.096494 3.381381 3.134989 14 H 3.950588 4.609138 3.994487 3.673002 3.136550 15 H 3.510314 3.958571 3.509927 2.195703 1.085551 16 H 3.556529 2.940793 2.196087 1.104495 2.043084 17 H 3.908509 3.496271 2.209556 1.093742 2.083369 18 H 2.796524 2.160095 1.093514 2.147424 2.918184 19 H 3.479681 2.172393 1.090523 2.151156 3.427042 20 H 2.162335 1.094830 2.161788 2.812087 3.191584 21 H 2.155188 1.091333 2.162126 3.475614 3.916298 22 H 1.094216 2.170736 2.853570 3.450134 3.008196 23 H 1.091188 2.173670 3.476870 3.934527 3.389616 6 7 8 9 10 6 C 0.000000 7 C 1.524138 0.000000 8 H 2.150814 1.091004 0.000000 9 H 2.152977 1.089577 1.766477 0.000000 10 H 2.178149 1.090033 1.771796 1.771834 0.000000 11 H 1.150208 2.136584 3.061073 2.443692 2.474770 12 O 3.263082 3.509767 3.176903 4.582702 3.528438 13 H 4.035309 4.430561 4.142107 5.508213 4.388348 14 H 3.482146 3.661219 3.081843 4.661962 3.900385 15 H 2.154420 2.734908 3.271065 3.651878 2.440443 16 H 3.051531 4.412526 5.023469 5.053059 4.543748 17 H 3.378185 4.565485 4.842466 5.456129 4.664350 18 H 3.300894 4.575629 4.559747 5.272476 5.191099 19 H 3.957187 5.448604 5.735169 6.015319 5.978239 20 H 2.881956 4.276696 4.837920 4.427436 4.957079 21 H 3.481013 4.742646 4.933661 4.938877 5.624999 22 H 2.132319 2.830170 2.655982 3.181024 3.821477 23 H 2.141728 2.793208 3.141729 2.598028 3.790166 11 12 13 14 15 11 H 0.000000 12 O 4.112981 0.000000 13 H 4.790588 0.966150 0.000000 14 H 4.490300 0.966016 1.532102 0.000000 15 H 2.255843 2.565898 3.032412 3.330818 0.000000 16 H 2.725949 4.144223 4.283951 4.706210 2.520134 17 H 3.596131 2.930208 2.793783 3.503053 2.423091 18 H 3.917111 3.468464 3.613824 3.365342 3.850858 19 H 4.090126 4.776300 4.825843 4.911849 4.322591 20 H 2.646861 5.347701 5.805819 5.472756 4.164224 21 H 3.787295 5.345563 5.780884 5.170569 4.999400 22 H 3.067426 3.742012 4.461527 3.399618 3.935534 23 H 2.476767 4.984031 5.752907 4.864779 4.267983 16 17 18 19 20 16 H 0.000000 17 H 1.721879 0.000000 18 H 3.066926 2.455004 0.000000 19 H 2.438607 2.599412 1.754499 0.000000 20 H 2.796524 3.856928 3.063077 2.488082 0.000000 21 H 3.911088 4.333493 2.479099 2.509654 1.752950 22 H 4.253334 4.188485 2.684922 3.840171 3.065963 23 H 4.343014 4.924011 3.815007 4.315867 2.454609 21 22 23 21 H 0.000000 22 H 2.450183 0.000000 23 H 2.535615 1.752536 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0805940 1.6476284 1.1488274 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5772244778 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.17D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000090 -0.000096 0.000043 Rot= 1.000000 0.000089 0.000064 -0.000077 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8108208. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1615 241. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1311 552. Error on total polarization charges = 0.01070 SCF Done: E(RB3LYP) = -350.909434207 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.78805495D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000749081 -0.000152053 -0.000043488 2 6 0.000264297 -0.000230312 -0.000075521 3 6 0.000093256 -0.000184391 0.000383525 4 6 0.001060814 -0.001327320 -0.000819896 5 6 0.001887304 -0.001437138 -0.000342367 6 6 -0.001894447 0.003078327 0.000601439 7 6 0.001154580 -0.000840791 -0.000206381 8 1 0.000269161 -0.000082064 0.000192256 9 1 0.000142910 -0.000242073 -0.000191746 10 1 0.000031765 -0.000040159 -0.000071261 11 1 -0.000626693 0.000008072 -0.000335553 12 8 -0.002943247 0.001483503 0.000340665 13 1 -0.000421588 0.000186776 0.000304387 14 1 -0.000217864 0.000064952 0.000218837 15 1 0.000280466 -0.000237700 -0.000012032 16 1 -0.000182029 -0.000021786 -0.000364749 17 1 0.000004549 0.000122769 0.000258379 18 1 -0.000006500 -0.000058636 0.000153984 19 1 -0.000012801 0.000112629 0.000025620 20 1 0.000008352 -0.000024612 -0.000012621 21 1 0.000031395 -0.000027055 -0.000006235 22 1 0.000276078 0.000070623 0.000020951 23 1 0.000051162 -0.000221560 -0.000018191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078327 RMS 0.000746080 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000607( 1) 3 C 2 0.000273( 2) 1 -0.003260( 23) 4 C 3 -0.001232( 3) 2 -0.000888( 24) 1 -0.008825( 44) 0 5 C 4 -0.000002( 4) 3 -0.003131( 25) 2 -0.000789( 45) 0 6 C 1 0.000628( 5) 2 -0.002479( 26) 3 -0.009031( 46) 0 7 C 6 0.000076( 6) 1 0.000674( 27) 2 -0.006327( 47) 0 8 H 7 0.000073( 7) 6 -0.000501( 28) 1 -0.000448( 48) 0 9 H 7 -0.000115( 8) 6 0.000431( 29) 1 -0.000467( 49) 0 10 H 7 0.000010( 9) 6 0.000135( 30) 1 0.000109( 50) 0 11 H 6 -0.000010( 10) 1 -0.000590( 31) 2 -0.001460( 51) 0 12 O 5 -0.003938( 11) 6 -0.004827( 32) 1 -0.000927( 52) 0 13 H 12 -0.000211( 12) 5 -0.000891( 33) 6 0.000242( 53) 0 14 H 12 -0.000063( 13) 5 -0.000511( 34) 6 -0.000214( 54) 0 15 H 5 0.000020( 14) 6 0.000276( 35) 1 -0.000623( 55) 0 16 H 4 -0.000165( 15) 3 0.000156( 36) 2 -0.000703( 56) 0 17 H 4 0.000022( 16) 3 0.000015( 37) 2 -0.000545( 57) 0 18 H 3 0.000002( 17) 2 0.000108( 38) 1 -0.000305( 58) 0 19 H 3 0.000026( 18) 2 -0.000026( 39) 1 -0.000217( 59) 0 20 H 2 -0.000028( 19) 1 -0.000007( 40) 6 0.000011( 60) 0 21 H 2 0.000004( 20) 1 -0.000016( 41) 6 0.000080( 61) 0 22 H 1 0.000014( 21) 2 -0.000058( 42) 3 -0.000551( 62) 0 23 H 1 -0.000072( 22) 2 0.000098( 43) 3 -0.000406( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009030649 RMS 0.002094838 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.70D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.13D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.06D-08 Maximum DWI energy std dev = 0.000000119 at pt 35 Maximum DWI gradient std dev = 0.010332366 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 0.91808 # 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 -1.510968 -0.599945 -0.178644 2 6 0 -1.517569 -0.600661 1.352861 3 6 0 -0.094164 -0.596386 1.915228 4 6 0 0.712691 0.596366 1.394118 5 6 0 0.537023 0.881640 -0.031656 6 6 0 -0.630952 0.506133 -0.767581 7 6 0 -0.611227 0.619073 -2.288158 8 1 0 -0.235756 -0.310026 -2.719441 9 1 0 -1.622746 0.782332 -2.658776 10 1 0 0.021657 1.440435 -2.624439 11 1 0 -1.058154 1.504657 -0.397681 12 8 0 2.434550 -0.579994 -1.036352 13 1 0 3.219260 -0.654505 -0.477558 14 1 0 2.183312 -1.491357 -1.235328 15 1 0 1.208747 1.597575 -0.494906 16 1 0 0.422265 1.537373 1.895404 17 1 0 1.784191 0.525963 1.601285 18 1 0 0.419066 -1.517911 1.626860 19 1 0 -0.107585 -0.568905 3.005324 20 1 0 -2.063124 0.274555 1.720332 21 1 0 -2.057486 -1.478409 1.712187 22 1 0 -1.138074 -1.555802 -0.558861 23 1 0 -2.522242 -0.480688 -0.570770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531519 0.000000 3 C 2.528171 1.530476 0.000000 4 C 2.974794 2.531528 1.531414 0.000000 5 C 2.531989 2.887118 2.524543 1.464606 0.000000 6 C 1.531236 2.550952 2.949771 2.546852 1.430649 7 C 2.597227 3.945405 4.406035 3.913109 2.545431 8 H 2.857598 4.279154 4.645665 4.317692 3.039974 9 H 2.841520 4.244639 5.015868 4.681323 3.402385 10 H 3.534686 4.728023 4.977011 4.163986 2.701921 11 H 2.163878 2.776296 3.270047 2.677952 1.751204 12 O 4.037719 4.618226 3.886707 3.202469 2.597383 13 H 4.739977 5.078472 4.087491 3.369086 3.122973 14 H 3.944478 4.603106 3.989220 3.665420 3.128931 15 H 3.510836 3.959707 3.509956 2.194744 1.085530 16 H 3.550661 2.937430 2.195455 1.105047 2.038802 17 H 3.910741 3.497516 2.210531 1.093613 2.085289 18 H 2.797774 2.160319 1.093513 2.147220 2.919321 19 H 3.479670 2.172487 1.090525 2.150976 3.426784 20 H 2.162345 1.094837 2.161788 2.813383 3.193553 21 H 2.155370 1.091360 2.161902 3.475592 3.916924 22 H 1.094201 2.170482 2.851551 3.445473 3.004167 23 H 1.091174 2.173503 3.476943 3.935177 3.392003 6 7 8 9 10 6 C 0.000000 7 C 1.524893 0.000000 8 H 2.152221 1.090967 0.000000 9 H 2.153267 1.089578 1.766541 0.000000 10 H 2.178702 1.090075 1.771836 1.771536 0.000000 11 H 1.147335 2.134925 3.059409 2.439891 2.475594 12 O 3.263313 3.504503 3.167997 4.577099 3.525083 13 H 4.031789 4.424128 4.133018 5.501566 4.384352 14 H 3.482648 3.656750 3.074089 4.656387 3.898434 15 H 2.156406 2.735969 3.267122 3.655722 2.443110 16 H 3.043716 4.406083 5.014247 5.049030 4.538597 17 H 3.383022 4.568859 4.842287 5.460867 4.668997 18 H 3.306454 4.577725 4.558301 5.275110 5.194544 19 H 3.957832 5.448477 5.732049 6.016941 5.978996 20 H 2.880010 4.277229 4.836589 4.430390 4.958087 21 H 3.481760 4.742768 4.931850 4.940168 5.625727 22 H 2.133615 2.828094 2.652215 3.179846 3.819559 23 H 2.142319 2.794794 3.142282 2.600785 3.792057 11 12 13 14 15 11 H 0.000000 12 O 4.117360 0.000000 13 H 4.792143 0.966215 0.000000 14 H 4.492756 0.966072 1.532228 0.000000 15 H 2.270887 2.556866 3.018994 3.322574 0.000000 16 H 2.729643 4.138566 4.272992 4.698508 2.517094 17 H 3.610074 2.933128 2.788282 3.503606 2.423532 18 H 3.926431 3.469087 3.607649 3.362349 3.851200 19 H 4.096790 4.774696 4.817229 4.907368 4.321803 20 H 2.647470 5.344028 5.796331 5.466863 4.166870 21 H 3.787993 5.342284 5.772161 5.164531 5.000121 22 H 3.065742 3.734146 4.450315 3.390187 3.931341 23 H 2.472874 4.979600 5.744889 4.858532 4.271442 16 17 18 19 20 16 H 0.000000 17 H 1.721714 0.000000 18 H 3.067065 2.457975 0.000000 19 H 2.439072 2.597861 1.754462 0.000000 20 H 2.793299 3.857359 3.063159 2.487321 0.000000 21 H 3.908666 4.334546 2.478336 2.510282 1.752992 22 H 4.245681 4.188032 2.683933 3.839178 3.066047 23 H 4.338744 4.927123 3.815325 4.315878 2.455673 21 22 23 21 H 0.000000 22 H 2.451319 0.000000 23 H 2.534430 1.752693 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0827266 1.6491726 1.1496319 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6377308788 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.19D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000079 -0.000096 0.000054 Rot= 1.000000 0.000090 0.000066 -0.000078 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8068800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1446 992. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 281. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1285 589. Error on total polarization charges = 0.01071 SCF Done: E(RB3LYP) = -350.909582489 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.79404584D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000771631 -0.000108355 -0.000049417 2 6 0.000282620 -0.000227756 -0.000080730 3 6 0.000109381 -0.000190023 0.000377727 4 6 0.001035558 -0.001293019 -0.000802142 5 6 0.001773026 -0.001356018 -0.000384066 6 6 -0.001705435 0.002846838 0.000526535 7 6 0.001166083 -0.000836901 -0.000174190 8 1 0.000273363 -0.000076060 0.000190649 9 1 0.000142674 -0.000249102 -0.000183185 10 1 0.000028247 -0.000036627 -0.000066894 11 1 -0.000552640 0.000021419 -0.000295975 12 8 -0.003109150 0.001530025 0.000392020 13 1 -0.000439978 0.000194154 0.000304039 14 1 -0.000223362 0.000068627 0.000219909 15 1 0.000264394 -0.000228614 -0.000019210 16 1 -0.000169505 -0.000028920 -0.000345789 17 1 0.000005254 0.000109665 0.000237119 18 1 -0.000006238 -0.000058731 0.000152833 19 1 -0.000012401 0.000111370 0.000024603 20 1 0.000008855 -0.000025986 -0.000011185 21 1 0.000032191 -0.000027986 -0.000011161 22 1 0.000269705 0.000072278 0.000019829 23 1 0.000055727 -0.000210279 -0.000021321 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109150 RMS 0.000727981 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000652( 1) 3 C 2 0.000020( 2) 1 -0.004154( 23) 4 C 3 -0.001281( 3) 2 -0.002032( 24) 1 -0.008224( 44) 0 5 C 4 0.000095( 4) 3 -0.003402( 25) 2 -0.000157( 45) 0 6 C 1 0.000633( 5) 2 -0.002636( 26) 3 -0.008074( 46) 0 7 C 6 0.000034( 6) 1 0.000719( 27) 2 -0.006321( 47) 0 8 H 7 0.000070( 7) 6 -0.000494( 28) 1 -0.000460( 48) 0 9 H 7 -0.000119( 8) 6 0.000413( 29) 1 -0.000478( 49) 0 10 H 7 0.000009( 9) 6 0.000127( 30) 1 0.000099( 50) 0 11 H 6 0.000004( 10) 1 -0.000506( 31) 2 -0.001293( 51) 0 12 O 5 -0.004130( 11) 6 -0.005155( 32) 1 -0.001088( 52) 0 13 H 12 -0.000227( 12) 5 -0.000911( 33) 6 0.000243( 53) 0 14 H 12 -0.000065( 13) 5 -0.000522( 34) 6 -0.000212( 54) 0 15 H 5 0.000019( 14) 6 0.000246( 35) 1 -0.000598( 55) 0 16 H 4 -0.000164( 15) 3 0.000143( 36) 2 -0.000659( 56) 0 17 H 4 0.000021( 16) 3 0.000009( 37) 2 -0.000498( 57) 0 18 H 3 0.000003( 17) 2 0.000107( 38) 1 -0.000303( 58) 0 19 H 3 0.000025( 18) 2 -0.000025( 39) 1 -0.000214( 59) 0 20 H 2 -0.000029( 19) 1 -0.000003( 40) 6 0.000012( 60) 0 21 H 2 0.000003( 20) 1 -0.000026( 41) 6 0.000082( 61) 0 22 H 1 0.000011( 21) 2 -0.000053( 42) 3 -0.000540( 62) 0 23 H 1 -0.000074( 22) 2 0.000106( 43) 3 -0.000383( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008224187 RMS 0.002056254 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.81D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.20D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.92D-08 Maximum DWI energy std dev = 0.000000096 at pt 35 Maximum DWI gradient std dev = 0.010450894 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 0.98898 # 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 -1.509759 -0.600073 -0.178721 2 6 0 -1.517117 -0.601009 1.352730 3 6 0 -0.093982 -0.596682 1.915800 4 6 0 0.714235 0.594386 1.392868 5 6 0 0.539687 0.879579 -0.032275 6 6 0 -0.633426 0.510366 -0.766804 7 6 0 -0.609414 0.617796 -2.288399 8 1 0 -0.230585 -0.311588 -2.716036 9 1 0 -1.620307 0.777734 -2.662164 10 1 0 0.022160 1.439827 -2.625634 11 1 0 -1.067773 1.505058 -0.402914 12 8 0 2.430797 -0.578173 -1.035893 13 1 0 3.211717 -0.650945 -0.471477 14 1 0 2.179100 -1.490244 -1.231296 15 1 0 1.213520 1.593589 -0.495363 16 1 0 0.419215 1.537072 1.889451 17 1 0 1.784763 0.527823 1.605528 18 1 0 0.418972 -1.519051 1.629654 19 1 0 -0.107811 -0.566865 3.005832 20 1 0 -2.062955 0.274066 1.720134 21 1 0 -2.056882 -1.478935 1.711932 22 1 0 -1.133114 -1.554596 -0.558559 23 1 0 -2.521299 -0.484447 -0.571209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531469 0.000000 3 C 2.528132 1.530484 0.000000 4 C 2.973680 2.531701 1.531442 0.000000 5 C 2.532004 2.888048 2.525050 1.463842 0.000000 6 C 1.531952 2.551174 2.951765 2.547044 1.432497 7 C 2.597031 3.945533 4.406349 3.912073 2.545400 8 H 2.856131 4.277124 4.642612 4.312373 3.035584 9 H 2.842193 4.246287 5.017613 4.682625 3.404741 10 H 3.534877 4.728823 4.978502 4.164384 2.703188 11 H 2.162681 2.778437 3.277501 2.688811 1.764235 12 O 4.032767 4.614332 3.884242 3.196930 2.590094 13 H 4.730818 5.068738 4.077951 3.356196 3.110490 14 H 3.938020 4.596732 3.983662 3.657560 3.121119 15 H 3.511219 3.960819 3.510064 2.193879 1.085500 16 H 3.544808 2.934083 2.194760 1.105572 2.034660 17 H 3.912745 3.498654 2.211439 1.093475 2.087186 18 H 2.799061 2.160539 1.093511 2.147060 2.920617 19 H 3.479646 2.172569 1.090528 2.150794 3.426594 20 H 2.162358 1.094843 2.161792 2.814691 3.195516 21 H 2.155530 1.091387 2.161691 3.475564 3.917526 22 H 1.094191 2.170210 2.849535 3.440769 3.000074 23 H 1.091160 2.173364 3.477022 3.935754 3.394209 6 7 8 9 10 6 C 0.000000 7 C 1.525572 0.000000 8 H 2.153461 1.090935 0.000000 9 H 2.153557 1.089580 1.766593 0.000000 10 H 2.179207 1.090114 1.771865 1.771271 0.000000 11 H 1.144764 2.133631 3.058042 2.436905 2.476428 12 O 3.262942 3.498856 3.158623 4.571070 3.521524 13 H 4.027529 4.417234 4.123427 5.494423 4.380068 14 H 3.482599 3.652001 3.065985 4.650440 3.896394 15 H 2.158301 2.736830 3.262901 3.659401 2.445615 16 H 3.036095 4.399725 5.005027 5.045141 4.533553 17 H 3.387610 4.571963 4.841710 5.465359 4.673463 18 H 3.311961 4.579829 4.556854 5.277649 5.198067 19 H 3.958470 5.448294 5.728876 6.018452 5.979725 20 H 2.878237 4.277764 4.835305 4.433300 4.959072 21 H 3.482481 4.742794 4.930006 4.941241 5.626372 22 H 2.134741 2.825932 2.648459 3.178407 3.817594 23 H 2.142890 2.796245 3.142855 2.603264 3.793769 11 12 13 14 15 11 H 0.000000 12 O 4.120741 0.000000 13 H 4.792399 0.966280 0.000000 14 H 4.494467 0.966129 1.532333 0.000000 15 H 2.284881 2.547643 3.005212 3.314206 0.000000 16 H 2.732599 4.132598 4.261393 4.690511 2.514250 17 H 3.622953 2.935590 2.782021 3.503664 2.424029 18 H 3.935350 3.469557 3.601081 3.359153 3.851692 19 H 4.102918 4.772861 4.808120 4.902637 4.321093 20 H 2.648218 5.340018 5.786274 5.460655 4.169514 21 H 3.788815 5.338649 5.762897 5.158125 5.000808 22 H 3.064306 3.725951 4.438663 3.380455 3.927054 23 H 2.469654 4.974733 5.736301 4.851916 4.274677 16 17 18 19 20 16 H 0.000000 17 H 1.721604 0.000000 18 H 3.067146 2.460825 0.000000 19 H 2.439388 2.596350 1.754431 0.000000 20 H 2.790165 3.857779 3.063236 2.486518 0.000000 21 H 3.906260 4.335509 2.477546 2.510961 1.753030 22 H 4.238029 4.187332 2.683004 3.838196 3.066113 23 H 4.334514 4.930015 3.815678 4.315894 2.456760 21 22 23 21 H 0.000000 22 H 2.452387 0.000000 23 H 2.533263 1.752836 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0851244 1.6508482 1.1505539 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7116697971 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.20D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000068 -0.000094 0.000063 Rot= 1.000000 0.000090 0.000067 -0.000079 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8049132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1388 375. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 1304 596. Error on total polarization charges = 0.01072 SCF Done: E(RB3LYP) = -350.909725384 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.79926070D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.46D-02 9.15D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 6.96D-03 1.33D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.74D-05 1.61D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.43D-07 6.41D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.10D-10 1.34D-06. 36 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.84D-13 4.16D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.70D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 368 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000786463 -0.000071150 -0.000057134 2 6 0.000299316 -0.000223734 -0.000086961 3 6 0.000126332 -0.000192316 0.000365547 4 6 0.001005413 -0.001247557 -0.000776510 5 6 0.001663329 -0.001270126 -0.000413460 6 6 -0.001505118 0.002600863 0.000452665 7 6 0.001168987 -0.000827179 -0.000147679 8 1 0.000274591 -0.000069145 0.000185586 9 1 0.000141159 -0.000253043 -0.000172521 10 1 0.000024286 -0.000032591 -0.000062371 11 1 -0.000482837 0.000030244 -0.000259695 12 8 -0.003264224 0.001566054 0.000446481 13 1 -0.000452043 0.000199902 0.000298594 14 1 -0.000227878 0.000071969 0.000219060 15 1 0.000245222 -0.000213977 -0.000023723 16 1 -0.000153883 -0.000033648 -0.000323704 17 1 0.000007173 0.000094890 0.000214209 18 1 -0.000005635 -0.000057967 0.000149535 19 1 -0.000011516 0.000108578 0.000023189 20 1 0.000009534 -0.000026910 -0.000010043 21 1 0.000032866 -0.000028529 -0.000015515 22 1 0.000259152 0.000071533 0.000018184 23 1 0.000059310 -0.000196157 -0.000023734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003264224 RMS 0.000709331 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000684( 1) 3 C 2 -0.000213( 2) 1 -0.004953( 23) 4 C 3 -0.001318( 3) 2 -0.003081( 24) 1 -0.007565( 44) 0 5 C 4 0.000178( 4) 3 -0.003637( 25) 2 0.000452( 45) 0 6 C 1 0.000633( 5) 2 -0.002753( 26) 3 -0.007115( 46) 0 7 C 6 -0.000001( 6) 1 0.000758( 27) 2 -0.006260( 47) 0 8 H 7 0.000067( 7) 6 -0.000479( 28) 1 -0.000466( 48) 0 9 H 7 -0.000121( 8) 6 0.000391( 29) 1 -0.000483( 49) 0 10 H 7 0.000009( 9) 6 0.000119( 30) 1 0.000087( 50) 0 11 H 6 0.000013( 10) 1 -0.000429( 31) 2 -0.001136( 51) 0 12 O 5 -0.004300( 11) 6 -0.005472( 32) 1 -0.001254( 52) 0 13 H 12 -0.000241( 12) 5 -0.000919( 33) 6 0.000239( 53) 0 14 H 12 -0.000067( 13) 5 -0.000531( 34) 6 -0.000207( 54) 0 15 H 5 0.000019( 14) 6 0.000218( 35) 1 -0.000561( 55) 0 16 H 4 -0.000160( 15) 3 0.000134( 36) 2 -0.000607( 56) 0 17 H 4 0.000022( 16) 3 0.000001( 37) 2 -0.000446( 57) 0 18 H 3 0.000003( 17) 2 0.000105( 38) 1 -0.000296( 58) 0 19 H 3 0.000024( 18) 2 -0.000024( 39) 1 -0.000209( 59) 0 20 H 2 -0.000030( 19) 1 -0.000000( 40) 6 0.000012( 60) 0 21 H 2 0.000001( 20) 1 -0.000035( 41) 6 0.000084( 61) 0 22 H 1 0.000009( 21) 2 -0.000048( 42) 3 -0.000520( 62) 0 23 H 1 -0.000074( 22) 2 0.000112( 43) 3 -0.000355( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007564744 RMS 0.002033463 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.88D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.25D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.91D-08 Maximum DWI energy std dev = 0.000000089 at pt 33 Maximum DWI gradient std dev = 0.007820029 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 1.05988 # 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 -1.508481 -0.600151 -0.178815 2 6 0 -1.516621 -0.601365 1.352583 3 6 0 -0.093764 -0.596990 1.916371 4 6 0 0.715798 0.592404 1.391616 5 6 0 0.542283 0.877582 -0.032958 6 6 0 -0.635678 0.514367 -0.766117 7 6 0 -0.607527 0.616486 -2.288607 8 1 0 -0.225214 -0.313081 -2.712624 9 1 0 -1.617815 0.772900 -2.665460 10 1 0 0.022608 1.439275 -2.626794 11 1 0 -1.076418 1.505595 -0.407667 12 8 0 2.426706 -0.576241 -1.035347 13 1 0 3.203727 -0.647136 -0.465280 14 1 0 2.174639 -1.489028 -1.227146 15 1 0 1.218098 1.589748 -0.495896 16 1 0 0.416361 1.536645 1.883653 17 1 0 1.785334 0.529473 1.609496 18 1 0 0.418892 -1.520213 1.632474 19 1 0 -0.108024 -0.564809 3.006331 20 1 0 -2.062764 0.273544 1.719945 21 1 0 -2.056243 -1.479488 1.711591 22 1 0 -1.128198 -1.553364 -0.558280 23 1 0 -2.520243 -0.488060 -0.571707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531420 0.000000 3 C 2.528090 1.530489 0.000000 4 C 2.972517 2.531857 1.531475 0.000000 5 C 2.531916 2.888960 2.525629 1.463163 0.000000 6 C 1.532599 2.551433 2.953732 2.547232 1.434238 7 C 2.596757 3.945616 4.406623 3.910986 2.545228 8 H 2.854711 4.275132 4.639556 4.306994 3.031063 9 H 2.842644 4.247766 5.019213 4.683823 3.406911 10 H 3.534982 4.729575 4.979987 4.164772 2.704357 11 H 2.161763 2.780564 3.284452 2.698773 1.776232 12 O 4.027396 4.610062 3.881475 3.191095 2.582526 13 H 4.721141 5.058499 4.067951 3.342800 3.097572 14 H 3.931218 4.590027 3.977824 3.649451 3.113120 15 H 3.511471 3.961885 3.510247 2.193103 1.085458 16 H 3.539024 2.930792 2.194014 1.106054 2.030670 17 H 3.914501 3.499672 2.212262 1.093315 2.089021 18 H 2.800366 2.160748 1.093505 2.146931 2.922039 19 H 3.479610 2.172639 1.090528 2.150611 3.426466 20 H 2.162374 1.094848 2.161799 2.816005 3.197468 21 H 2.155670 1.091412 2.161495 3.475533 3.918107 22 H 1.094178 2.169925 2.847561 3.436093 2.995992 23 H 1.091142 2.173244 3.477097 3.936243 3.396218 6 7 8 9 10 6 C 0.000000 7 C 1.526171 0.000000 8 H 2.154540 1.090894 0.000000 9 H 2.153818 1.089571 1.766612 0.000000 10 H 2.179659 1.090148 1.771873 1.771028 0.000000 11 H 1.142484 2.132677 3.056952 2.434662 2.477253 12 O 3.261918 3.492825 3.148840 4.564603 3.517768 13 H 4.022515 4.409866 4.113367 5.486763 4.375474 14 H 3.481956 3.646962 3.057579 4.644111 3.894253 15 H 2.160081 2.737510 3.258496 3.662875 2.447972 16 H 3.028716 4.393495 4.995886 5.041389 4.528649 17 H 3.391911 4.574774 4.840756 5.469545 4.677723 18 H 3.317360 4.581910 4.555428 5.280036 5.201632 19 H 3.959092 5.448058 5.725692 6.019813 5.980428 20 H 2.876643 4.278296 4.834086 4.436114 4.960025 21 H 3.483174 4.742729 4.928169 4.942069 5.626934 22 H 2.135717 2.823718 2.644784 3.176703 3.815625 23 H 2.143418 2.797544 3.143454 2.605417 3.795273 11 12 13 14 15 11 H 0.000000 12 O 4.123094 0.000000 13 H 4.791368 0.966315 0.000000 14 H 4.495407 0.966181 1.532399 0.000000 15 H 2.297753 2.538356 2.991206 3.305837 0.000000 16 H 2.734868 4.126299 4.249211 4.682234 2.511544 17 H 3.634746 2.937543 2.775057 3.503205 2.424585 18 H 3.943811 3.469823 3.594182 3.355748 3.852343 19 H 4.108496 4.770760 4.798599 4.897659 4.320452 20 H 2.649068 5.335646 5.775707 5.454135 4.172098 21 H 3.789727 5.334638 5.753161 5.151371 5.001451 22 H 3.063102 3.717487 4.426677 3.370497 3.922773 23 H 2.467022 4.969411 5.727170 4.844941 4.277643 16 17 18 19 20 16 H 0.000000 17 H 1.721524 0.000000 18 H 3.067161 2.463514 0.000000 19 H 2.439569 2.594881 1.754400 0.000000 20 H 2.787165 3.858181 3.063304 2.485686 0.000000 21 H 3.903900 4.336365 2.476734 2.511682 1.753064 22 H 4.230468 4.186422 2.682161 3.837244 3.066157 23 H 4.330343 4.932648 3.816055 4.315906 2.457844 21 22 23 21 H 0.000000 22 H 2.453373 0.000000 23 H 2.532129 1.752953 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0877907 1.6526594 1.1515984 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7997095163 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.22D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000059 -0.000090 0.000071 Rot= 1.000000 0.000088 0.000067 -0.000079 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8058963. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 851. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1315 582. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 293. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1603 156. Error on total polarization charges = 0.01072 SCF Done: E(RB3LYP) = -350.909862759 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.80385648D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000793335 -0.000037519 -0.000064622 2 6 0.000314580 -0.000217578 -0.000094206 3 6 0.000143875 -0.000191474 0.000345259 4 6 0.000963263 -0.001195895 -0.000749815 5 6 0.001558020 -0.001185846 -0.000430034 6 6 -0.001296947 0.002349808 0.000386903 7 6 0.001163978 -0.000805402 -0.000122554 8 1 0.000276676 -0.000069451 0.000175161 9 1 0.000132152 -0.000252582 -0.000163937 10 1 0.000020969 -0.000027147 -0.000058127 11 1 -0.000418465 0.000032275 -0.000230999 12 8 -0.003430496 0.001601073 0.000486940 13 1 -0.000433065 0.000201314 0.000305350 14 1 -0.000233141 0.000068727 0.000215424 15 1 0.000227291 -0.000193795 -0.000027208 16 1 -0.000137506 -0.000030494 -0.000294909 17 1 0.000019181 0.000078913 0.000193573 18 1 -0.000003959 -0.000058640 0.000144221 19 1 -0.000010288 0.000104654 0.000023662 20 1 0.000010472 -0.000027347 -0.000009367 21 1 0.000033501 -0.000028788 -0.000019350 22 1 0.000247728 0.000065546 0.000014648 23 1 0.000058846 -0.000180351 -0.000026016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003430496 RMS 0.000692714 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000703( 1) 3 C 2 -0.000419( 2) 1 -0.005636( 23) 4 C 3 -0.001346( 3) 2 -0.004019( 24) 1 -0.006870( 44) 0 5 C 4 0.000245( 4) 3 -0.003842( 25) 2 0.001019( 45) 0 6 C 1 0.000629( 5) 2 -0.002826( 26) 3 -0.006176( 46) 0 7 C 6 -0.000024( 6) 1 0.000791( 27) 2 -0.006148( 47) 0 8 H 7 0.000072( 7) 6 -0.000460( 28) 1 -0.000470( 48) 0 9 H 7 -0.000115( 8) 6 0.000368( 29) 1 -0.000483( 49) 0 10 H 7 0.000009( 9) 6 0.000111( 30) 1 0.000075( 50) 0 11 H 6 0.000014( 10) 1 -0.000358( 31) 2 -0.000997( 51) 0 12 O 5 -0.004447( 11) 6 -0.005776( 32) 1 -0.001422( 52) 0 13 H 12 -0.000221( 12) 5 -0.000916( 33) 6 0.000231( 53) 0 14 H 12 -0.000062( 13) 5 -0.000537( 34) 6 -0.000201( 54) 0 15 H 5 0.000023( 14) 6 0.000194( 35) 1 -0.000517( 55) 0 16 H 4 -0.000146( 15) 3 0.000126( 36) 2 -0.000550( 56) 0 17 H 4 0.000033( 16) 3 -0.000008( 37) 2 -0.000396( 57) 0 18 H 3 0.000006( 17) 2 0.000102( 38) 1 -0.000287( 58) 0 19 H 3 0.000024( 18) 2 -0.000021( 39) 1 -0.000202( 59) 0 20 H 2 -0.000030( 19) 1 0.000002( 40) 6 0.000011( 60) 0 21 H 2 -0.000000( 20) 1 -0.000042( 41) 6 0.000085( 61) 0 22 H 1 0.000013( 21) 2 -0.000042( 42) 3 -0.000495( 62) 0 23 H 1 -0.000071( 22) 2 0.000114( 43) 3 -0.000325( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006869635 RMS 0.002024080 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.95D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.30D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.76D-08 Maximum DWI energy std dev = 0.000000024 at pt 21 Maximum DWI gradient std dev = 0.005189341 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 1.13077 # 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 -1.507148 -0.600194 -0.178930 2 6 0 -1.516081 -0.601723 1.352418 3 6 0 -0.093508 -0.597309 1.916930 4 6 0 0.717368 0.590445 1.390377 5 6 0 0.544827 0.875648 -0.033683 6 6 0 -0.637685 0.518115 -0.765511 7 6 0 -0.605579 0.615155 -2.288800 8 1 0 -0.219664 -0.314515 -2.709275 9 1 0 -1.615313 0.767892 -2.668667 10 1 0 0.022995 1.438800 -2.627914 11 1 0 -1.084238 1.506174 -0.412090 12 8 0 2.422280 -0.574202 -1.034715 13 1 0 3.195437 -0.643130 -0.459031 14 1 0 2.169927 -1.487735 -1.222885 15 1 0 1.222466 1.586124 -0.496461 16 1 0 0.413772 1.536148 1.878117 17 1 0 1.785954 0.530897 1.613183 18 1 0 0.418837 -1.521395 1.635287 19 1 0 -0.108216 -0.562767 3.006818 20 1 0 -2.062544 0.273000 1.719760 21 1 0 -2.055569 -1.480062 1.711173 22 1 0 -1.123374 -1.552156 -0.558029 23 1 0 -2.519108 -0.491497 -0.572248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531374 0.000000 3 C 2.528045 1.530493 0.000000 4 C 2.971332 2.531995 1.531515 0.000000 5 C 2.531760 2.889852 2.526255 1.462552 0.000000 6 C 1.533186 2.551714 2.955637 2.547402 1.435875 7 C 2.596431 3.945665 4.406863 3.909877 2.544964 8 H 2.853397 4.273235 4.636557 4.301643 3.026504 9 H 2.842912 4.249096 5.020693 4.684947 3.408953 10 H 3.535020 4.730279 4.981458 4.165156 2.705455 11 H 2.161019 2.782662 3.290975 2.707994 1.787347 12 O 4.021622 4.605415 3.878392 3.184995 2.574676 13 H 4.711115 5.047917 4.057640 3.329090 3.084370 14 H 3.924086 4.582996 3.971703 3.641139 3.104952 15 H 3.511639 3.962912 3.510502 2.192409 1.085418 16 H 3.533459 2.927659 2.193281 1.106534 2.026923 17 H 3.916064 3.500609 2.213027 1.093190 2.090793 18 H 2.801680 2.160953 1.093505 2.146850 2.923551 19 H 3.479569 2.172703 1.090535 2.150434 3.426390 20 H 2.162395 1.094852 2.161808 2.817299 3.199396 21 H 2.155787 1.091435 2.161312 3.475498 3.918667 22 H 1.094181 2.169643 2.845659 3.431523 2.992001 23 H 1.091136 2.173144 3.477174 3.936658 3.398064 6 7 8 9 10 6 C 0.000000 7 C 1.526714 0.000000 8 H 2.155512 1.090879 0.000000 9 H 2.154100 1.089582 1.766661 0.000000 10 H 2.180070 1.090182 1.771897 1.770828 0.000000 11 H 1.140429 2.131917 3.056053 2.432949 2.477980 12 O 3.260216 3.486435 3.138703 4.557759 3.513834 13 H 4.016869 4.402165 4.102986 5.478758 4.370684 14 H 3.480705 3.641669 3.048925 4.637476 3.892047 15 H 2.161757 2.738067 3.254031 3.666193 2.450210 16 H 3.021709 4.387539 4.987019 5.037921 4.523992 17 H 3.395935 4.577335 4.839511 5.473484 4.681797 18 H 3.322600 4.583964 4.554059 5.282293 5.205221 19 H 3.959686 5.447792 5.722567 6.021056 5.981112 20 H 2.875218 4.278828 4.832984 4.438832 4.960931 21 H 3.483830 4.742592 4.926399 4.942683 5.627421 22 H 2.136578 2.821510 2.641270 3.174811 3.813713 23 H 2.143926 2.798717 3.144145 2.607274 3.796590 11 12 13 14 15 11 H 0.000000 12 O 4.124474 0.000000 13 H 4.789293 0.966403 0.000000 14 H 4.495605 0.966246 1.532481 0.000000 15 H 2.309630 2.529086 2.977178 3.297572 0.000000 16 H 2.736782 4.119742 4.236647 4.673774 2.509005 17 H 3.645668 2.938965 2.767500 3.502226 2.425205 18 H 3.951855 3.469851 3.587063 3.352103 3.853160 19 H 4.113644 4.768388 4.788809 4.892432 4.319885 20 H 2.650016 5.330903 5.764788 5.447307 4.174592 21 H 3.790691 5.330254 5.743109 5.144275 5.002065 22 H 3.062061 3.708811 4.414550 3.360359 3.918617 23 H 2.464791 4.963671 5.717677 4.837651 4.280377 16 17 18 19 20 16 H 0.000000 17 H 1.721512 0.000000 18 H 3.067175 2.466049 0.000000 19 H 2.439648 2.593492 1.754380 0.000000 20 H 2.784378 3.858601 3.063370 2.484838 0.000000 21 H 3.901671 4.337148 2.475914 2.512431 1.753096 22 H 4.223180 4.185386 2.681416 3.836348 3.066196 23 H 4.326363 4.935074 3.816467 4.315923 2.458904 21 22 23 21 H 0.000000 22 H 2.454274 0.000000 23 H 2.531036 1.753076 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0906962 1.6545952 1.1527571 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8991712105 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.23D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000050 -0.000086 0.000076 Rot= 1.000000 0.000087 0.000067 -0.000079 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8029488. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1612. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 1612 1607. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1612. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1620 1601. Error on total polarization charges = 0.01073 SCF Done: E(RB3LYP) = -350.909994682 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.80786454D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000795224 -0.000019103 -0.000077166 2 6 0.000328215 -0.000211516 -0.000102176 3 6 0.000161798 -0.000188935 0.000324547 4 6 0.000942275 -0.001132850 -0.000701614 5 6 0.001462496 -0.001089127 -0.000438184 6 6 -0.001101266 0.002096015 0.000313043 7 6 0.001153572 -0.000791294 -0.000110038 8 1 0.000270931 -0.000056647 0.000167243 9 1 0.000133679 -0.000252434 -0.000148947 10 1 0.000016473 -0.000023857 -0.000054058 11 1 -0.000357432 0.000038033 -0.000200164 12 8 -0.003547223 0.001611820 0.000557608 13 1 -0.000448589 0.000205786 0.000276217 14 1 -0.000235643 0.000076294 0.000212262 15 1 0.000205414 -0.000176582 -0.000026008 16 1 -0.000117259 -0.000039861 -0.000276585 17 1 0.000008869 0.000065005 0.000170434 18 1 -0.000003095 -0.000055124 0.000137735 19 1 -0.000008565 0.000099342 0.000020043 20 1 0.000011401 -0.000027319 -0.000009077 21 1 0.000033861 -0.000028389 -0.000022077 22 1 0.000230900 0.000064704 0.000013695 23 1 0.000063963 -0.000163962 -0.000026730 ------------------------------------------------------------------- Cartesian Forces: Max 0.003547223 RMS 0.000675087 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000713( 1) 3 C 2 -0.000597( 2) 1 -0.006211( 23) 4 C 3 -0.001364( 3) 2 -0.004827( 24) 1 -0.006172( 44) 0 5 C 4 0.000303( 4) 3 -0.004005( 25) 2 0.001542( 45) 0 6 C 1 0.000618( 5) 2 -0.002869( 26) 3 -0.005291( 46) 0 7 C 6 -0.000043( 6) 1 0.000819( 27) 2 -0.006009( 47) 0 8 H 7 0.000063( 7) 6 -0.000433( 28) 1 -0.000467( 48) 0 9 H 7 -0.000121( 8) 6 0.000340( 29) 1 -0.000479( 49) 0 10 H 7 0.000008( 9) 6 0.000105( 30) 1 0.000064( 50) 0 11 H 6 0.000020( 10) 1 -0.000292( 31) 2 -0.000860( 51) 0 12 O 5 -0.004573( 11) 6 -0.006076( 32) 1 -0.001580( 52) 0 13 H 12 -0.000250( 12) 5 -0.000893( 33) 6 0.000213( 53) 0 14 H 12 -0.000067( 13) 5 -0.000542( 34) 6 -0.000191( 54) 0 15 H 5 0.000020( 14) 6 0.000173( 35) 1 -0.000470( 55) 0 16 H 4 -0.000149( 15) 3 0.000121( 36) 2 -0.000494( 56) 0 17 H 4 0.000022( 16) 3 -0.000018( 37) 2 -0.000346( 57) 0 18 H 3 0.000006( 17) 2 0.000099( 38) 1 -0.000273( 58) 0 19 H 3 0.000021( 18) 2 -0.000018( 39) 1 -0.000191( 59) 0 20 H 2 -0.000031( 19) 1 0.000003( 40) 6 0.000009( 60) 0 21 H 2 -0.000001( 20) 1 -0.000047( 41) 6 0.000085( 61) 0 22 H 1 0.000008( 21) 2 -0.000037( 42) 3 -0.000464( 62) 0 23 H 1 -0.000073( 22) 2 0.000117( 43) 3 -0.000293( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006211123 RMS 0.002027116 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.99D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.32D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.70D-08 Maximum DWI energy std dev = 0.000000053 at pt 35 Maximum DWI gradient std dev = 0.010379774 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 1.20167 # 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 -1.505759 -0.600207 -0.179070 2 6 0 -1.515496 -0.602084 1.352231 3 6 0 -0.093210 -0.597634 1.917470 4 6 0 0.718951 0.588513 1.389165 5 6 0 0.547310 0.873799 -0.034445 6 6 0 -0.639430 0.521581 -0.765001 7 6 0 -0.603571 0.613803 -2.288974 8 1 0 -0.213972 -0.315857 -2.706007 9 1 0 -1.612785 0.762718 -2.671738 10 1 0 0.023319 1.438395 -2.629000 11 1 0 -1.091128 1.506822 -0.416105 12 8 0 2.417499 -0.572061 -1.033976 13 1 0 3.186905 -0.638915 -0.452941 14 1 0 2.164945 -1.486336 -1.218543 15 1 0 1.226582 1.582758 -0.497036 16 1 0 0.411457 1.535557 1.872820 17 1 0 1.786580 0.532084 1.616584 18 1 0 0.418810 -1.522576 1.638064 19 1 0 -0.108381 -0.560757 3.007281 20 1 0 -2.062292 0.272436 1.719569 21 1 0 -2.054860 -1.480650 1.710683 22 1 0 -1.118683 -1.550975 -0.557809 23 1 0 -2.517874 -0.494729 -0.572837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531333 0.000000 3 C 2.527999 1.530494 0.000000 4 C 2.970142 2.532121 1.531554 0.000000 5 C 2.531541 2.890722 2.526926 1.462024 0.000000 6 C 1.533704 2.552016 2.957473 2.547569 1.437401 7 C 2.596047 3.945677 4.407065 3.908761 2.544607 8 H 2.852189 4.271439 4.633630 4.296355 3.021932 9 H 2.842959 4.250233 5.022002 4.685966 3.410816 10 H 3.534987 4.730931 4.982909 4.165555 2.706483 11 H 2.160480 2.784705 3.296990 2.716371 1.797459 12 O 4.015422 4.600363 3.874965 3.178618 2.566550 13 H 4.700808 5.037119 4.047185 3.315227 3.070977 14 H 3.916606 4.575634 3.965304 3.632635 3.096622 15 H 3.511713 3.963877 3.510812 2.191795 1.085368 16 H 3.528095 2.924666 2.192530 1.106963 2.023374 17 H 3.917390 3.501418 2.213687 1.093040 2.092476 18 H 2.802981 2.161144 1.093503 2.146796 2.925134 19 H 3.479518 2.172756 1.090540 2.150255 3.426365 20 H 2.162421 1.094856 2.161821 2.818579 3.201285 21 H 2.155889 1.091457 2.161145 3.475462 3.919208 22 H 1.094181 2.169356 2.843846 3.427100 2.988139 23 H 1.091126 2.173056 3.477242 3.936991 3.399719 6 7 8 9 10 6 C 0.000000 7 C 1.527182 0.000000 8 H 2.156345 1.090858 0.000000 9 H 2.154348 1.089586 1.766686 0.000000 10 H 2.180430 1.090211 1.771903 1.770651 0.000000 11 H 1.138622 2.131393 3.055358 2.431810 2.478624 12 O 3.257793 3.479678 3.128253 4.550505 3.509719 13 H 4.010607 4.394090 4.092265 5.470344 4.365630 14 H 3.478786 3.636081 3.040036 4.630472 3.889731 15 H 2.163309 2.738499 3.249537 3.669306 2.452336 16 H 3.015064 4.381831 4.978409 5.034665 4.519565 17 H 3.399644 4.579616 4.837975 5.477096 4.685666 18 H 3.327637 4.585957 4.552751 5.284349 5.208800 19 H 3.960249 5.447488 5.719509 6.022132 5.981773 20 H 2.873969 4.279348 4.831988 4.441398 4.961783 21 H 3.484448 4.742387 4.924709 4.943050 5.627833 22 H 2.137311 2.819315 2.637949 3.172697 3.811868 23 H 2.144380 2.799737 3.144897 2.608782 3.797688 11 12 13 14 15 11 H 0.000000 12 O 4.124801 0.000000 13 H 4.786137 0.966466 0.000000 14 H 4.494988 0.966306 1.532537 0.000000 15 H 2.320366 2.519888 2.963214 3.289443 0.000000 16 H 2.738204 4.112873 4.223813 4.665092 2.506566 17 H 3.655563 2.939841 2.759543 3.500732 2.425881 18 H 3.959390 3.469588 3.579875 3.348209 3.854121 19 H 4.118281 4.765707 4.778928 4.886951 4.319377 20 H 2.651032 5.325760 5.753645 5.440158 4.176958 21 H 3.791700 5.325475 5.732877 5.136843 5.002635 22 H 3.061202 3.699946 4.402379 3.350070 3.914620 23 H 2.463001 4.957473 5.707860 4.830012 4.282832 16 17 18 19 20 16 H 0.000000 17 H 1.721505 0.000000 18 H 3.067139 2.468377 0.000000 19 H 2.439624 2.592145 1.754360 0.000000 20 H 2.781798 3.858995 3.063426 2.483985 0.000000 21 H 3.899553 4.337812 2.475091 2.513195 1.753125 22 H 4.216155 4.184217 2.680774 3.835506 3.066215 23 H 4.322532 4.937229 3.816892 4.315931 2.459923 21 22 23 21 H 0.000000 22 H 2.455082 0.000000 23 H 2.529997 1.753173 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0938537 1.6566605 1.1540374 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0119381555 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.24D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000041 -0.000080 0.000078 Rot= 1.000000 0.000084 0.000065 -0.000079 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8009868. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 282. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1161 829. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 259. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1621 288. Error on total polarization charges = 0.01073 SCF Done: E(RB3LYP) = -350.910121462 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.81148108D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000792159 -0.000005313 -0.000088929 2 6 0.000340362 -0.000203784 -0.000111221 3 6 0.000179792 -0.000184682 0.000298656 4 6 0.000904517 -0.001066026 -0.000656777 5 6 0.001379485 -0.001006322 -0.000436334 6 6 -0.000907873 0.001854978 0.000251640 7 6 0.001138956 -0.000770170 -0.000101172 8 1 0.000266122 -0.000049391 0.000155775 9 1 0.000129884 -0.000248700 -0.000136110 10 1 0.000012413 -0.000019797 -0.000050252 11 1 -0.000303525 0.000037401 -0.000176532 12 8 -0.003671450 0.001621632 0.000613999 13 1 -0.000439074 0.000206812 0.000257657 14 1 -0.000238476 0.000078367 0.000207349 15 1 0.000184173 -0.000153788 -0.000024361 16 1 -0.000099017 -0.000040594 -0.000251194 17 1 0.000013782 0.000051435 0.000149954 18 1 -0.000001630 -0.000052650 0.000129748 19 1 -0.000006698 0.000093076 0.000017892 20 1 0.000012571 -0.000026742 -0.000009285 21 1 0.000034092 -0.000027645 -0.000024292 22 1 0.000214505 0.000059182 0.000011402 23 1 0.000064929 -0.000147278 -0.000027611 ------------------------------------------------------------------- Cartesian Forces: Max 0.003671450 RMS 0.000661192 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000717( 1) 3 C 2 -0.000749( 2) 1 -0.006677( 23) 4 C 3 -0.001376( 3) 2 -0.005524( 24) 1 -0.005506( 44) 0 5 C 4 0.000347( 4) 3 -0.004150( 25) 2 0.001991( 45) 0 6 C 1 0.000606( 5) 2 -0.002894( 26) 3 -0.004476( 46) 0 7 C 6 -0.000051( 6) 1 0.000843( 27) 2 -0.005843( 47) 0 8 H 7 0.000060( 7) 6 -0.000404( 28) 1 -0.000463( 48) 0 9 H 7 -0.000121( 8) 6 0.000313( 29) 1 -0.000469( 49) 0 10 H 7 0.000008( 9) 6 0.000098( 30) 1 0.000052( 50) 0 11 H 6 0.000019( 10) 1 -0.000234( 31) 2 -0.000743( 51) 0 12 O 5 -0.004679( 11) 6 -0.006363( 32) 1 -0.001734( 52) 0 13 H 12 -0.000252( 12) 5 -0.000864( 33) 6 0.000192( 53) 0 14 H 12 -0.000067( 13) 5 -0.000545( 34) 6 -0.000182( 54) 0 15 H 5 0.000022( 14) 6 0.000153( 35) 1 -0.000416( 55) 0 16 H 4 -0.000141( 15) 3 0.000116( 36) 2 -0.000437( 56) 0 17 H 4 0.000026( 16) 3 -0.000025( 37) 2 -0.000299( 57) 0 18 H 3 0.000006( 17) 2 0.000095( 38) 1 -0.000257( 58) 0 19 H 3 0.000018( 18) 2 -0.000014( 39) 1 -0.000179( 59) 0 20 H 2 -0.000031( 19) 1 0.000002( 40) 6 0.000007( 60) 0 21 H 2 -0.000003( 20) 1 -0.000051( 41) 6 0.000085( 61) 0 22 H 1 0.000009( 21) 2 -0.000032( 42) 3 -0.000431( 62) 0 23 H 1 -0.000071( 22) 2 0.000118( 43) 3 -0.000261( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006677485 RMS 0.002039792 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.97D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.31D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.57D-08 Maximum DWI energy std dev = 0.000000041 at pt 35 Maximum DWI gradient std dev = 0.009741007 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 1.27257 # 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 -1.504325 -0.600203 -0.179238 2 6 0 -1.514867 -0.602445 1.352020 3 6 0 -0.092869 -0.597963 1.917983 4 6 0 0.720536 0.586631 1.387994 5 6 0 0.549744 0.872032 -0.035226 6 6 0 -0.640901 0.524750 -0.764580 7 6 0 -0.601513 0.612438 -2.289143 8 1 0 -0.208179 -0.317103 -2.702875 9 1 0 -1.610255 0.757438 -2.674657 10 1 0 0.023579 1.438067 -2.630049 11 1 0 -1.097174 1.507475 -0.419782 12 8 0 2.412376 -0.569828 -1.033131 13 1 0 3.178233 -0.634520 -0.447084 14 1 0 2.159715 -1.484847 -1.214145 15 1 0 1.230408 1.579727 -0.497577 16 1 0 0.409449 1.534903 1.867827 17 1 0 1.787244 0.533039 1.619684 18 1 0 0.418818 -1.523745 1.640764 19 1 0 -0.108509 -0.558813 3.007713 20 1 0 -2.062003 0.271867 1.719361 21 1 0 -2.054121 -1.481241 1.710134 22 1 0 -1.114177 -1.549858 -0.557625 23 1 0 -2.516562 -0.497731 -0.573463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531295 0.000000 3 C 2.527953 1.530494 0.000000 4 C 2.968972 2.532236 1.531593 0.000000 5 C 2.531287 2.891566 2.527620 1.461568 0.000000 6 C 1.534159 2.552328 2.959217 2.547728 1.438818 7 C 2.595624 3.945658 4.407232 3.907661 2.544193 8 H 2.851119 4.269780 4.630821 4.291206 3.017422 9 H 2.842803 4.251177 5.023138 4.686886 3.412525 10 H 3.534899 4.731530 4.984332 4.165977 2.707462 11 H 2.160078 2.786666 3.302521 2.723982 1.806657 12 O 4.008816 4.594916 3.871191 3.171998 2.558158 13 H 4.690337 5.026230 4.036705 3.301363 3.057495 14 H 3.908813 4.567974 3.958652 3.624002 3.088160 15 H 3.511723 3.964772 3.511172 2.191253 1.085313 16 H 3.523022 2.921867 2.191794 1.107355 2.020073 17 H 3.918518 3.502129 2.214266 1.092895 2.094052 18 H 2.804250 2.161320 1.093501 2.146768 2.926744 19 H 3.479464 2.172801 1.090545 2.150080 3.426381 20 H 2.162450 1.094860 2.161838 2.819823 3.203123 21 H 2.155976 1.091478 2.160993 3.475426 3.919731 22 H 1.094183 2.169075 2.842148 3.422892 2.984474 23 H 1.091118 2.172979 3.477302 3.937252 3.401203 6 7 8 9 10 6 C 0.000000 7 C 1.527590 0.000000 8 H 2.157070 1.090840 0.000000 9 H 2.154573 1.089591 1.766707 0.000000 10 H 2.180747 1.090238 1.771902 1.770497 0.000000 11 H 1.137022 2.131028 3.054817 2.431105 2.479150 12 O 3.254647 3.472585 3.117567 4.542886 3.505445 13 H 4.003810 4.385722 4.081314 5.461616 4.360366 14 H 3.476211 3.630235 3.030984 4.623161 3.887324 15 H 2.164733 2.738848 3.245124 3.672221 2.454372 16 H 3.008856 4.376458 4.970181 5.031682 4.515436 17 H 3.403039 4.581636 4.836214 5.480395 4.689331 18 H 3.332419 4.587867 4.551517 5.286189 5.212331 19 H 3.960775 5.447160 5.716569 6.023046 5.982418 20 H 2.872881 4.279851 4.831120 4.443788 4.962564 21 H 3.485025 4.742128 4.923146 4.943187 5.628178 22 H 2.137947 2.817180 2.634884 3.170416 3.810135 23 H 2.144783 2.800616 3.145736 2.609954 3.798576 11 12 13 14 15 11 H 0.000000 12 O 4.124116 0.000000 13 H 4.782049 0.966526 0.000000 14 H 4.493588 0.966366 1.532585 0.000000 15 H 2.330003 2.510867 2.949484 3.281569 0.000000 16 H 2.739310 4.105748 4.210864 4.656273 2.504220 17 H 3.664535 2.940159 2.751286 3.498741 2.426606 18 H 3.966406 3.468998 3.572702 3.344061 3.855220 19 H 4.122466 4.762710 4.769070 4.881236 4.318924 20 H 2.652085 5.320219 5.742394 5.432716 4.179149 21 H 3.792719 5.320317 5.722591 5.129116 5.003164 22 H 3.060486 3.690955 4.390313 3.339703 3.910881 23 H 2.461530 4.950851 5.697839 4.822078 4.285018 16 17 18 19 20 16 H 0.000000 17 H 1.721519 0.000000 18 H 3.067079 2.470505 0.000000 19 H 2.439522 2.590877 1.754342 0.000000 20 H 2.779456 3.859385 3.063474 2.483146 0.000000 21 H 3.897585 4.338386 2.474277 2.513959 1.753150 22 H 4.209514 4.182987 2.680237 3.834732 3.066222 23 H 4.318916 4.939142 3.817324 4.315931 2.460883 21 22 23 21 H 0.000000 22 H 2.455795 0.000000 23 H 2.529023 1.753255 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0972383 1.6588438 1.1554318 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1363996409 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.25D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000033 -0.000073 0.000078 Rot= 1.000000 0.000080 0.000063 -0.000078 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7980483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1606 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1361 428. Error on total polarization charges = 0.01073 SCF Done: E(RB3LYP) = -350.910243520 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.81477006D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000785777 0.000001405 -0.000101238 2 6 0.000351406 -0.000194926 -0.000120933 3 6 0.000198049 -0.000179580 0.000270113 4 6 0.000866886 -0.000995804 -0.000608236 5 6 0.001305598 -0.000927895 -0.000427868 6 6 -0.000724966 0.001625715 0.000195705 7 6 0.001121780 -0.000747150 -0.000096950 8 1 0.000260124 -0.000042553 0.000143360 9 1 0.000125639 -0.000243400 -0.000123795 10 1 0.000008722 -0.000016005 -0.000046788 11 1 -0.000254540 0.000034559 -0.000155925 12 8 -0.003787040 0.001625335 0.000667694 13 1 -0.000423437 0.000206348 0.000237252 14 1 -0.000241012 0.000080011 0.000201957 15 1 0.000164000 -0.000130546 -0.000021669 16 1 -0.000081638 -0.000040137 -0.000226133 17 1 0.000017986 0.000039317 0.000131778 18 1 0.000000032 -0.000050048 0.000120881 19 1 -0.000004632 0.000086148 0.000015770 20 1 0.000014112 -0.000025711 -0.000009927 21 1 0.000034170 -0.000026506 -0.000025832 22 1 0.000197936 0.000052663 0.000009061 23 1 0.000065046 -0.000131242 -0.000028278 ------------------------------------------------------------------- Cartesian Forces: Max 0.003787040 RMS 0.000649908 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000714( 1) 3 C 2 -0.000876( 2) 1 -0.007049( 23) 4 C 3 -0.001382( 3) 2 -0.006119( 24) 1 -0.004875( 44) 0 5 C 4 0.000382( 4) 3 -0.004275( 25) 2 0.002378( 45) 0 6 C 1 0.000593( 5) 2 -0.002903( 26) 3 -0.003726( 46) 0 7 C 6 -0.000053( 6) 1 0.000864( 27) 2 -0.005662( 47) 0 8 H 7 0.000058( 7) 6 -0.000374( 28) 1 -0.000456( 48) 0 9 H 7 -0.000120( 8) 6 0.000287( 29) 1 -0.000457( 49) 0 10 H 7 0.000007( 9) 6 0.000092( 30) 1 0.000041( 50) 0 11 H 6 0.000016( 10) 1 -0.000183( 31) 2 -0.000637( 51) 0 12 O 5 -0.004768( 11) 6 -0.006641( 32) 1 -0.001880( 52) 0 13 H 12 -0.000250( 12) 5 -0.000826( 33) 6 0.000168( 53) 0 14 H 12 -0.000067( 13) 5 -0.000547( 34) 6 -0.000172( 54) 0 15 H 5 0.000024( 14) 6 0.000137( 35) 1 -0.000361( 55) 0 16 H 4 -0.000131( 15) 3 0.000110( 36) 2 -0.000381( 56) 0 17 H 4 0.000029( 16) 3 -0.000031( 37) 2 -0.000258( 57) 0 18 H 3 0.000008( 17) 2 0.000091( 38) 1 -0.000240( 58) 0 19 H 3 0.000016( 18) 2 -0.000009( 39) 1 -0.000166( 59) 0 20 H 2 -0.000031( 19) 1 0.000001( 40) 6 0.000003( 60) 0 21 H 2 -0.000004( 20) 1 -0.000053( 41) 6 0.000084( 61) 0 22 H 1 0.000011( 21) 2 -0.000028( 42) 3 -0.000396( 62) 0 23 H 1 -0.000068( 22) 2 0.000117( 43) 3 -0.000230( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007049111 RMS 0.002058442 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.92D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.28D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.47D-08 Maximum DWI energy std dev = 0.000000034 at pt 47 Maximum DWI gradient std dev = 0.008800749 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 1.34346 # 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 -1.502854 -0.600194 -0.179437 2 6 0 -1.514196 -0.602800 1.351782 3 6 0 -0.092481 -0.598294 1.918459 4 6 0 0.722114 0.584817 1.386880 5 6 0 0.552134 0.870350 -0.036014 6 6 0 -0.642093 0.527611 -0.764248 7 6 0 -0.599415 0.611068 -2.289312 8 1 0 -0.202326 -0.318245 -2.699913 9 1 0 -1.607735 0.752099 -2.677410 10 1 0 0.023777 1.437816 -2.631062 11 1 0 -1.102403 1.508102 -0.423141 12 8 0 2.406921 -0.567515 -1.032177 13 1 0 3.169531 -0.629978 -0.441580 14 1 0 2.154241 -1.483272 -1.209714 15 1 0 1.233928 1.577067 -0.498060 16 1 0 0.407748 1.534206 1.863168 17 1 0 1.787945 0.533778 1.622501 18 1 0 0.418868 -1.524890 1.643355 19 1 0 -0.108594 -0.556961 3.008107 20 1 0 -2.061666 0.271305 1.719128 21 1 0 -2.053356 -1.481823 1.709539 22 1 0 -1.109887 -1.548829 -0.557477 23 1 0 -2.515182 -0.500493 -0.574119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531263 0.000000 3 C 2.527908 1.530495 0.000000 4 C 2.967841 2.532340 1.531631 0.000000 5 C 2.531016 2.892381 2.528321 1.461181 0.000000 6 C 1.534554 2.552641 2.960853 2.547878 1.440129 7 C 2.595175 3.945614 4.407366 3.906598 2.543746 8 H 2.850205 4.268280 4.628158 4.286255 3.013026 9 H 2.842458 4.251928 5.024098 4.687710 3.414087 10 H 3.534764 4.732074 4.985720 4.166430 2.708404 11 H 2.159784 2.788519 3.307558 2.730841 1.814962 12 O 4.001821 4.589081 3.867067 3.165166 2.549516 13 H 4.679827 5.015394 4.026352 3.287680 3.044049 14 H 3.900723 4.560035 3.951760 3.615284 3.079587 15 H 3.511689 3.965593 3.511570 2.190779 1.085255 16 H 3.518281 2.919278 2.191083 1.107708 2.017038 17 H 3.919468 3.502746 2.214764 1.092757 2.095515 18 H 2.805467 2.161481 1.093499 2.146765 2.928347 19 H 3.479406 2.172839 1.090551 2.149909 3.426434 20 H 2.162482 1.094864 2.161857 2.821012 3.204891 21 H 2.156050 1.091497 2.160856 3.475391 3.920236 22 H 1.094187 2.168803 2.840579 3.418946 2.981050 23 H 1.091111 2.172910 3.477354 3.937448 3.402528 6 7 8 9 10 6 C 0.000000 7 C 1.527942 0.000000 8 H 2.157700 1.090824 0.000000 9 H 2.154774 1.089596 1.766725 0.000000 10 H 2.181021 1.090263 1.771896 1.770364 0.000000 11 H 1.135607 2.130788 3.054402 2.430767 2.479543 12 O 3.250781 3.465184 3.106710 4.534935 3.501023 13 H 3.996574 4.377129 4.070216 5.452645 4.354925 14 H 3.472977 3.624143 3.021818 4.615569 3.884824 15 H 2.166026 2.739139 3.240862 3.674940 2.456329 16 H 3.003118 4.371459 4.962406 5.028987 4.511633 17 H 3.406126 4.583420 4.834293 5.483388 4.692800 18 H 3.336907 4.589672 4.550368 5.287798 5.215780 19 H 3.961259 5.446820 5.713778 6.023800 5.983050 20 H 2.871939 4.280328 4.830387 4.445983 4.963263 21 H 3.485557 4.741830 4.921737 4.943107 5.628463 22 H 2.138501 2.815136 2.632116 3.168002 3.808543 23 H 2.145136 2.801361 3.146668 2.610801 3.799260 11 12 13 14 15 11 H 0.000000 12 O 4.122434 0.000000 13 H 4.777148 0.966581 0.000000 14 H 4.491408 0.966425 1.532630 0.000000 15 H 2.338549 2.502084 2.936119 3.274004 0.000000 16 H 2.740155 4.098407 4.197975 4.647366 2.501961 17 H 3.672611 2.939948 2.742907 3.496299 2.427379 18 H 3.972872 3.468053 3.565665 3.339648 3.856439 19 H 4.126210 4.759393 4.759388 4.875294 4.318524 20 H 2.653144 5.314280 5.731177 5.424991 4.181134 21 H 3.793718 5.314794 5.712399 5.121124 5.003653 22 H 3.059891 3.681882 4.378485 3.329300 3.907457 23 H 2.460324 4.943826 5.687732 4.813870 4.286942 16 17 18 19 20 16 H 0.000000 17 H 1.721546 0.000000 18 H 3.067004 2.472432 0.000000 19 H 2.439359 2.589686 1.754324 0.000000 20 H 2.777351 3.859758 3.063512 2.482334 0.000000 21 H 3.895776 4.338872 2.473484 2.514706 1.753174 22 H 4.203313 4.181744 2.679799 3.834029 3.066220 23 H 4.315541 4.940826 3.817752 4.315924 2.461774 21 22 23 21 H 0.000000 22 H 2.456418 0.000000 23 H 2.528119 1.753323 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1008329 1.6611339 1.1569346 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2716757796 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.26D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000024 -0.000065 0.000075 Rot= 1.000000 0.000076 0.000061 -0.000078 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7960923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1590. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1590 167. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1616 287. Error on total polarization charges = 0.01074 SCF Done: E(RB3LYP) = -350.910361354 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.81779475D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.83D-02 9.63D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 7.21D-03 1.32D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 9.15D-05 1.65D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.66D-07 6.68D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.48D-10 1.53D-06. 35 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.11D-13 4.43D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.93D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 367 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000777110 0.000001766 -0.000113836 2 6 0.000361663 -0.000185262 -0.000131063 3 6 0.000216194 -0.000174098 0.000239970 4 6 0.000827704 -0.000921996 -0.000556906 5 6 0.001241046 -0.000855027 -0.000414171 6 6 -0.000554101 0.001410392 0.000145225 7 6 0.001102803 -0.000722756 -0.000096657 8 1 0.000253271 -0.000036244 0.000130529 9 1 0.000121208 -0.000236830 -0.000112144 10 1 0.000005566 -0.000012550 -0.000043626 11 1 -0.000209806 0.000029752 -0.000138100 12 8 -0.003895182 0.001623821 0.000717288 13 1 -0.000401106 0.000204113 0.000215955 14 1 -0.000243388 0.000081276 0.000196258 15 1 0.000145705 -0.000108050 -0.000018363 16 1 -0.000065911 -0.000038860 -0.000202093 17 1 0.000021287 0.000028988 0.000116350 18 1 0.000001890 -0.000047336 0.000111415 19 1 -0.000002439 0.000078739 0.000013675 20 1 0.000015884 -0.000024254 -0.000010957 21 1 0.000034060 -0.000024992 -0.000026763 22 1 0.000181856 0.000045627 0.000006795 23 1 0.000064687 -0.000116220 -0.000028781 ------------------------------------------------------------------- Cartesian Forces: Max 0.003895182 RMS 0.000641210 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000709( 1) 3 C 2 -0.000984( 2) 1 -0.007331( 23) 4 C 3 -0.001385( 3) 2 -0.006621( 24) 1 -0.004295( 44) 0 5 C 4 0.000410( 4) 3 -0.004384( 25) 2 0.002698( 45) 0 6 C 1 0.000579( 5) 2 -0.002903( 26) 3 -0.003043( 46) 0 7 C 6 -0.000049( 6) 1 0.000883( 27) 2 -0.005474( 47) 0 8 H 7 0.000056( 7) 6 -0.000343( 28) 1 -0.000447( 48) 0 9 H 7 -0.000118( 8) 6 0.000263( 29) 1 -0.000443( 49) 0 10 H 7 0.000007( 9) 6 0.000086( 30) 1 0.000032( 50) 0 11 H 6 0.000010( 10) 1 -0.000137( 31) 2 -0.000540( 51) 0 12 O 5 -0.004840( 11) 6 -0.006912( 32) 1 -0.002018( 52) 0 13 H 12 -0.000242( 12) 5 -0.000780( 33) 6 0.000141( 53) 0 14 H 12 -0.000066( 13) 5 -0.000548( 34) 6 -0.000162( 54) 0 15 H 5 0.000026( 14) 6 0.000124( 35) 1 -0.000310( 55) 0 16 H 4 -0.000121( 15) 3 0.000105( 36) 2 -0.000330( 56) 0 17 H 4 0.000032( 16) 3 -0.000036( 37) 2 -0.000222( 57) 0 18 H 3 0.000009( 17) 2 0.000086( 38) 1 -0.000221( 58) 0 19 H 3 0.000014( 18) 2 -0.000005( 39) 1 -0.000152( 59) 0 20 H 2 -0.000031( 19) 1 -0.000001( 40) 6 -0.000002( 60) 0 21 H 2 -0.000006( 20) 1 -0.000054( 41) 6 0.000082( 61) 0 22 H 1 0.000013( 21) 2 -0.000025( 42) 3 -0.000362( 62) 0 23 H 1 -0.000066( 22) 2 0.000116( 43) 3 -0.000202( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007331096 RMS 0.002080275 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.82D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.21D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.52D-08 Maximum DWI energy std dev = 0.000000036 at pt 33 Maximum DWI gradient std dev = 0.005418387 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 1.41436 # 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 -1.501353 -0.600190 -0.179668 2 6 0 -1.513483 -0.603149 1.351518 3 6 0 -0.092046 -0.598625 1.918891 4 6 0 0.723670 0.583090 1.385836 5 6 0 0.554486 0.868752 -0.036800 6 6 0 -0.643002 0.530154 -0.764003 7 6 0 -0.597286 0.609701 -2.289487 8 1 0 -0.196454 -0.319270 -2.697146 9 1 0 -1.605227 0.746742 -2.679980 10 1 0 0.023918 1.437635 -2.632043 11 1 0 -1.106815 1.508687 -0.426191 12 8 0 2.401148 -0.565134 -1.031113 13 1 0 3.160925 -0.625332 -0.436560 14 1 0 2.148531 -1.481610 -1.205279 15 1 0 1.237126 1.574816 -0.498460 16 1 0 0.406331 1.533483 1.858859 17 1 0 1.788665 0.534334 1.625072 18 1 0 0.418964 -1.526000 1.645803 19 1 0 -0.108629 -0.555226 3.008457 20 1 0 -2.061275 0.270761 1.718859 21 1 0 -2.052571 -1.482385 1.708910 22 1 0 -1.105832 -1.547906 -0.557367 23 1 0 -2.513745 -0.503012 -0.574802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531236 0.000000 3 C 2.527865 1.530496 0.000000 4 C 2.966763 2.532429 1.531663 0.000000 5 C 2.530747 2.893167 2.529017 1.460863 0.000000 6 C 1.534892 2.552948 2.962367 2.548020 1.441337 7 C 2.594708 3.945547 4.407467 3.905590 2.543283 8 H 2.849452 4.266947 4.625661 4.281545 3.008779 9 H 2.841932 4.252481 5.024873 4.688433 3.415502 10 H 3.534590 4.732564 4.987064 4.166924 2.709321 11 H 2.159582 2.790247 3.312088 2.736941 1.822379 12 O 3.994458 4.582871 3.862597 3.158163 2.540639 13 H 4.669417 5.004778 4.016302 3.274389 3.030778 14 H 3.892355 4.551840 3.944653 3.606535 3.070916 15 H 3.511630 3.966334 3.511998 2.190372 1.085197 16 H 3.513888 2.916895 2.190403 1.108016 2.014283 17 H 3.920261 3.503267 2.215174 1.092623 2.096867 18 H 2.806614 2.161622 1.093496 2.146786 2.929907 19 H 3.479345 2.172869 1.090556 2.149740 3.426518 20 H 2.162516 1.094868 2.161876 2.822122 3.206578 21 H 2.156116 1.091514 2.160737 3.475354 3.920727 22 H 1.094193 2.168544 2.839146 3.415298 2.977899 23 H 1.091106 2.172846 3.477395 3.937585 3.403708 6 7 8 9 10 6 C 0.000000 7 C 1.528241 0.000000 8 H 2.158234 1.090798 0.000000 9 H 2.154938 1.089592 1.766726 0.000000 10 H 2.181256 1.090282 1.771869 1.770239 0.000000 11 H 1.134357 2.130650 3.054083 2.430749 2.479797 12 O 3.246206 3.457506 3.095747 4.526679 3.496467 13 H 3.989013 4.368386 4.059053 5.443503 4.349343 14 H 3.469088 3.617817 3.012582 4.607710 3.882219 15 H 2.167190 2.739396 3.236809 3.677459 2.458224 16 H 2.997861 4.366851 4.955121 5.026568 4.508173 17 H 3.408915 4.584999 4.832278 5.486082 4.696096 18 H 3.341064 4.591349 4.549301 5.289150 5.219115 19 H 3.961699 5.446471 5.711156 6.024387 5.983670 20 H 2.871130 4.280769 4.829783 4.447957 4.963867 21 H 3.486044 4.741504 4.920503 4.942821 5.628695 22 H 2.138982 2.813206 2.629671 3.165484 3.807108 23 H 2.145439 2.801979 3.147689 2.611333 3.799748 11 12 13 14 15 11 H 0.000000 12 O 4.119765 0.000000 13 H 4.771556 0.966632 0.000000 14 H 4.488444 0.966477 1.532672 0.000000 15 H 2.345987 2.493602 2.923266 3.266801 0.000000 16 H 2.740744 4.090895 4.185357 4.638425 2.499776 17 H 3.679789 2.939266 2.734639 3.493483 2.428207 18 H 3.978754 3.466726 3.558902 3.334972 3.857760 19 H 4.129517 4.755754 4.750056 4.869141 4.318171 20 H 2.654184 5.307945 5.720156 5.416997 4.182884 21 H 3.794684 5.308926 5.702467 5.112902 5.004106 22 H 3.059406 3.672762 4.367030 3.318895 3.904397 23 H 2.459363 4.936420 5.677671 4.805410 4.288616 16 17 18 19 20 16 H 0.000000 17 H 1.721569 0.000000 18 H 3.066918 2.474163 0.000000 19 H 2.439152 2.588555 1.754304 0.000000 20 H 2.775454 3.860091 3.063540 2.481561 0.000000 21 H 3.894116 4.339272 2.472726 2.515424 1.753196 22 H 4.197587 4.180535 2.679448 3.833396 3.066207 23 H 4.312407 4.942293 3.818164 4.315907 2.462587 21 22 23 21 H 0.000000 22 H 2.456954 0.000000 23 H 2.527291 1.753376 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1046226 1.6635171 1.1585397 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.4170570405 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.26D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000016 -0.000056 0.000071 Rot= 1.000000 0.000072 0.000058 -0.000077 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8000067. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 270. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1571 294. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1606. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 1604 166. Error on total polarization charges = 0.01074 SCF Done: E(RB3LYP) = -350.910475504 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.82057844D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000766980 -0.000002756 -0.000126278 2 6 0.000371067 -0.000174669 -0.000141298 3 6 0.000232656 -0.000167952 0.000208320 4 6 0.000787195 -0.000848217 -0.000505516 5 6 0.001184783 -0.000786652 -0.000395419 6 6 -0.000392433 0.001209688 0.000101586 7 6 0.001084228 -0.000694143 -0.000095244 8 1 0.000248494 -0.000036830 0.000115433 9 1 0.000110815 -0.000228447 -0.000103906 10 1 0.000004339 -0.000007471 -0.000040872 11 1 -0.000172045 0.000024075 -0.000123818 12 8 -0.003995882 0.001624183 0.000762105 13 1 -0.000372483 0.000200432 0.000195157 14 1 -0.000247429 0.000076525 0.000189580 15 1 0.000129666 -0.000088831 -0.000014882 16 1 -0.000053463 -0.000034716 -0.000178335 17 1 0.000026634 0.000020159 0.000103738 18 1 0.000004754 -0.000045584 0.000101266 19 1 -0.000000345 0.000071121 0.000012836 20 1 0.000017859 -0.000022574 -0.000012299 21 1 0.000033780 -0.000023279 -0.000027305 22 1 0.000167108 0.000038310 0.000004443 23 1 0.000063721 -0.000102370 -0.000029291 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995882 RMS 0.000635075 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000702( 1) 3 C 2 -0.001073( 2) 1 -0.007536( 23) 4 C 3 -0.001385( 3) 2 -0.007041( 24) 1 -0.003775( 44) 0 5 C 4 0.000433( 4) 3 -0.004481( 25) 2 0.002954( 45) 0 6 C 1 0.000564( 5) 2 -0.002899( 26) 3 -0.002434( 46) 0 7 C 6 -0.000040( 6) 1 0.000902( 27) 2 -0.005285( 47) 0 8 H 7 0.000061( 7) 6 -0.000314( 28) 1 -0.000437( 48) 0 9 H 7 -0.000110( 8) 6 0.000241( 29) 1 -0.000428( 49) 0 10 H 7 0.000009( 9) 6 0.000080( 30) 1 0.000024( 50) 0 11 H 6 0.000003( 10) 1 -0.000099( 31) 2 -0.000460( 51) 0 12 O 5 -0.004898( 11) 6 -0.007176( 32) 1 -0.002144( 52) 0 13 H 12 -0.000229( 12) 5 -0.000729( 33) 6 0.000113( 53) 0 14 H 12 -0.000059( 13) 5 -0.000550( 34) 6 -0.000153( 54) 0 15 H 5 0.000027( 14) 6 0.000114( 35) 1 -0.000265( 55) 0 16 H 4 -0.000109( 15) 3 0.000098( 36) 2 -0.000284( 56) 0 17 H 4 0.000036( 16) 3 -0.000040( 37) 2 -0.000193( 57) 0 18 H 3 0.000012( 17) 2 0.000082( 38) 1 -0.000201( 58) 0 19 H 3 0.000013( 18) 2 -0.000001( 39) 1 -0.000137( 59) 0 20 H 2 -0.000031( 19) 1 -0.000004( 40) 6 -0.000007( 60) 0 21 H 2 -0.000007( 20) 1 -0.000054( 41) 6 0.000080( 61) 0 22 H 1 0.000016( 21) 2 -0.000022( 42) 3 -0.000330( 62) 0 23 H 1 -0.000063( 22) 2 0.000115( 43) 3 -0.000176( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007536385 RMS 0.002103756 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.70D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.13D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.43D-08 Maximum DWI energy std dev = 0.000000009 at pt 31 Maximum DWI gradient std dev = 0.003655586 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 1.48526 # 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 -1.499832 -0.600204 -0.179931 2 6 0 -1.512734 -0.603487 1.351225 3 6 0 -0.091566 -0.598953 1.919275 4 6 0 0.725199 0.581467 1.384874 5 6 0 0.556806 0.867239 -0.037565 6 6 0 -0.643637 0.532390 -0.763834 7 6 0 -0.595138 0.608345 -2.289677 8 1 0 -0.190599 -0.320207 -2.694612 9 1 0 -1.602765 0.741428 -2.682385 10 1 0 0.024019 1.437531 -2.632983 11 1 0 -1.110555 1.509176 -0.429007 12 8 0 2.395090 -0.562700 -1.029948 13 1 0 3.152521 -0.620628 -0.432070 14 1 0 2.142607 -1.479893 -1.200844 15 1 0 1.240055 1.572917 -0.498780 16 1 0 0.405174 1.532765 1.854923 17 1 0 1.789419 0.534730 1.627422 18 1 0 0.419117 -1.527067 1.648083 19 1 0 -0.108614 -0.553627 3.008764 20 1 0 -2.060826 0.270247 1.718549 21 1 0 -2.051775 -1.482917 1.708260 22 1 0 -1.102020 -1.547108 -0.557293 23 1 0 -2.512267 -0.505292 -0.575508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531214 0.000000 3 C 2.527821 1.530496 0.000000 4 C 2.965759 2.532507 1.531693 0.000000 5 C 2.530498 2.893919 2.529690 1.460601 0.000000 6 C 1.535182 2.553237 2.963747 2.548149 1.442447 7 C 2.594242 3.945464 4.407543 3.904656 2.542835 8 H 2.848879 4.265805 4.623361 4.277138 3.004753 9 H 2.841276 4.252871 5.025497 4.689093 3.416818 10 H 3.534396 4.732999 4.988355 4.167454 2.710219 11 H 2.159412 2.791830 3.316169 2.742407 1.829043 12 O 3.986772 4.576323 3.857809 3.151035 2.531568 13 H 4.659225 4.994500 4.006669 3.261627 3.017801 14 H 3.883745 4.543419 3.937350 3.597804 3.062191 15 H 3.511567 3.967001 3.512439 2.190023 1.085140 16 H 3.509877 2.914730 2.189775 1.108300 2.011822 17 H 3.920940 3.503717 2.215518 1.092510 2.098113 18 H 2.807681 2.161752 1.093497 2.146831 2.931395 19 H 3.479286 2.172895 1.090565 2.149582 3.426627 20 H 2.162551 1.094871 2.161894 2.823142 3.208167 21 H 2.156174 1.091529 2.160633 3.475319 3.921203 22 H 1.094204 2.168305 2.837852 3.411975 2.975045 23 H 1.091106 2.172788 3.477428 3.937680 3.404766 6 7 8 9 10 6 C 0.000000 7 C 1.528502 0.000000 8 H 2.158719 1.090795 0.000000 9 H 2.155101 1.089607 1.766757 0.000000 10 H 2.181459 1.090305 1.771864 1.770149 0.000000 11 H 1.133240 2.130550 3.053838 2.430930 2.479900 12 O 3.240972 3.449599 3.084752 4.518201 3.491794 13 H 3.981247 4.359591 4.047938 5.434322 4.343681 14 H 3.464595 3.611308 3.003342 4.599679 3.879537 15 H 2.168236 2.739644 3.233012 3.679828 2.460060 16 H 2.993099 4.362670 4.948406 5.024460 4.505070 17 H 3.411432 4.586414 4.830255 5.488540 4.699227 18 H 3.344870 4.592892 4.548326 5.290277 5.222306 19 H 3.962093 5.446134 5.708740 6.024851 5.984281 20 H 2.870430 4.281172 4.829325 4.449725 4.964370 21 H 3.486483 4.741167 4.919467 4.942376 5.628883 22 H 2.139413 2.811417 2.627567 3.162935 3.805854 23 H 2.145700 2.802489 3.148809 2.611596 3.800067 11 12 13 14 15 11 H 0.000000 12 O 4.116229 0.000000 13 H 4.765489 0.966703 0.000000 14 H 4.484788 0.966538 1.532734 0.000000 15 H 2.352509 2.485378 2.910948 3.259930 0.000000 16 H 2.741227 4.083285 4.173171 4.629524 2.497711 17 H 3.686230 2.938163 2.726611 3.490349 2.429067 18 H 3.984089 3.465014 3.552488 3.330020 3.859127 19 H 4.132470 4.751822 4.741185 4.862794 4.317866 20 H 2.655175 5.301247 5.709449 5.408761 4.184414 21 H 3.795579 5.302752 5.692912 5.104481 5.004527 22 H 3.058987 3.663637 4.356049 3.308516 3.901704 23 H 2.458524 4.928687 5.667777 4.796742 4.290077 16 17 18 19 20 16 H 0.000000 17 H 1.721617 0.000000 18 H 3.066846 2.475715 0.000000 19 H 2.438925 2.587500 1.754291 0.000000 20 H 2.773753 3.860394 3.063563 2.480838 0.000000 21 H 3.892614 4.339608 2.472018 2.516101 1.753217 22 H 4.192378 4.179407 2.679168 3.832835 3.066194 23 H 4.309539 4.943586 3.818559 4.315888 2.463322 21 22 23 21 H 0.000000 22 H 2.457414 0.000000 23 H 2.526539 1.753427 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1085727 1.6659731 1.1602321 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.5701282291 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.27D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000008 -0.000049 0.000065 Rot= 1.000000 0.000068 0.000055 -0.000077 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8000067. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 287. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1597 176. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 271. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1625 279. Error on total polarization charges = 0.01074 SCF Done: E(RB3LYP) = -350.910586571 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.82313084D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000757573 -0.000013447 -0.000139575 2 6 0.000379660 -0.000165087 -0.000151614 3 6 0.000249494 -0.000162732 0.000179145 4 6 0.000753831 -0.000771040 -0.000445869 5 6 0.001139066 -0.000724210 -0.000377266 6 6 -0.000251266 0.001025369 0.000057443 7 6 0.001064387 -0.000673153 -0.000102844 8 1 0.000239282 -0.000026583 0.000105449 9 1 0.000111769 -0.000221283 -0.000091658 10 1 0.000001677 -0.000006379 -0.000038269 11 1 -0.000137693 0.000021198 -0.000109077 12 8 -0.004074760 0.001608702 0.000813829 13 1 -0.000358374 0.000198191 0.000160832 14 1 -0.000249323 0.000081835 0.000184567 15 1 0.000113743 -0.000070787 -0.000010273 16 1 -0.000041287 -0.000036890 -0.000160891 17 1 0.000023097 0.000013848 0.000092062 18 1 0.000006372 -0.000041616 0.000091703 19 1 0.000001939 0.000063293 0.000009542 20 1 0.000019848 -0.000020579 -0.000013953 21 1 0.000033357 -0.000021256 -0.000027258 22 1 0.000152597 0.000033002 0.000003283 23 1 0.000065011 -0.000090395 -0.000029307 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074760 RMS 0.000629961 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000698( 1) 3 C 2 -0.001144( 2) 1 -0.007686( 23) 4 C 3 -0.001385( 3) 2 -0.007385( 24) 1 -0.003338( 44) 0 5 C 4 0.000455( 4) 3 -0.004570( 25) 2 0.003144( 45) 0 6 C 1 0.000548( 5) 2 -0.002907( 26) 3 -0.001911( 46) 0 7 C 6 -0.000032( 6) 1 0.000923( 27) 2 -0.005105( 47) 0 8 H 7 0.000054( 7) 6 -0.000284( 28) 1 -0.000427( 48) 0 9 H 7 -0.000113( 8) 6 0.000219( 29) 1 -0.000412( 49) 0 10 H 7 0.000008( 9) 6 0.000076( 30) 1 0.000018( 50) 0 11 H 6 0.000000( 10) 1 -0.000065( 31) 2 -0.000384( 51) 0 12 O 5 -0.004945( 11) 6 -0.007439( 32) 1 -0.002256( 52) 0 13 H 12 -0.000235( 12) 5 -0.000673( 33) 6 0.000082( 53) 0 14 H 12 -0.000062( 13) 5 -0.000552( 34) 6 -0.000142( 54) 0 15 H 5 0.000027( 14) 6 0.000105( 35) 1 -0.000221( 55) 0 16 H 4 -0.000104( 15) 3 0.000092( 36) 2 -0.000244( 56) 0 17 H 4 0.000032( 16) 3 -0.000044( 37) 2 -0.000168( 57) 0 18 H 3 0.000012( 17) 2 0.000077( 38) 1 -0.000181( 58) 0 19 H 3 0.000010( 18) 2 0.000004( 39) 1 -0.000122( 59) 0 20 H 2 -0.000031( 19) 1 -0.000008( 40) 6 -0.000012( 60) 0 21 H 2 -0.000009( 20) 1 -0.000053( 41) 6 0.000077( 61) 0 22 H 1 0.000016( 21) 2 -0.000020( 42) 3 -0.000301( 62) 0 23 H 1 -0.000062( 22) 2 0.000115( 43) 3 -0.000153( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007685566 RMS 0.002128791 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.53D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.02D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.35D-08 Maximum DWI energy std dev = 0.000000018 at pt 35 Maximum DWI gradient std dev = 0.006359995 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 1.55615 # 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 -1.498293 -0.600242 -0.180226 2 6 0 -1.511950 -0.603812 1.350905 3 6 0 -0.091043 -0.599279 1.919608 4 6 0 0.726689 0.579959 1.384005 5 6 0 0.559089 0.865813 -0.038309 6 6 0 -0.644007 0.534318 -0.763744 7 6 0 -0.592977 0.607005 -2.289881 8 1 0 -0.184792 -0.321032 -2.692298 9 1 0 -1.600331 0.736178 -2.684606 10 1 0 0.024087 1.437484 -2.633889 11 1 0 -1.113591 1.509589 -0.431557 12 8 0 2.388769 -0.560228 -1.028684 13 1 0 3.144398 -0.615893 -0.428233 14 1 0 2.136476 -1.478111 -1.196441 15 1 0 1.242693 1.571396 -0.499005 16 1 0 0.404236 1.532047 1.851341 17 1 0 1.790176 0.535000 1.629579 18 1 0 0.419323 -1.528080 1.650180 19 1 0 -0.108547 -0.552180 3.009022 20 1 0 -2.060319 0.269770 1.718189 21 1 0 -2.050971 -1.483411 1.707596 22 1 0 -1.098446 -1.546434 -0.557250 23 1 0 -2.510744 -0.507351 -0.576238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531196 0.000000 3 C 2.527777 1.530497 0.000000 4 C 2.964834 2.532571 1.531717 0.000000 5 C 2.530272 2.894636 2.530337 1.460404 0.000000 6 C 1.535423 2.553509 2.964994 2.548277 1.443462 7 C 2.593778 3.945366 4.407591 3.903804 2.542402 8 H 2.848464 4.264833 4.621243 4.273035 3.000936 9 H 2.840484 4.253085 5.025951 4.689672 3.418009 10 H 3.534180 4.733379 4.989588 4.168029 2.711101 11 H 2.159294 2.793265 3.319775 2.747200 1.834925 12 O 3.978786 4.569459 3.852716 3.143821 2.522334 13 H 4.649337 4.984682 3.997588 3.249551 3.005215 14 H 3.874905 4.534797 3.929879 3.589130 3.053424 15 H 3.511501 3.967588 3.512886 2.189734 1.085082 16 H 3.506215 2.912748 2.189180 1.108536 2.009634 17 H 3.921504 3.504081 2.215782 1.092397 2.099253 18 H 2.808652 2.161863 1.093497 2.146893 2.932789 19 H 3.479226 2.172915 1.090572 2.149427 3.426758 20 H 2.162585 1.094875 2.161912 2.824059 3.209650 21 H 2.156227 1.091543 2.160546 3.475284 3.921664 22 H 1.094214 2.168081 2.836686 3.408978 2.972483 23 H 1.091105 2.172735 3.477449 3.937737 3.405704 6 7 8 9 10 6 C 0.000000 7 C 1.528718 0.000000 8 H 2.159125 1.090783 0.000000 9 H 2.155229 1.089613 1.766778 0.000000 10 H 2.181627 1.090323 1.771841 1.770066 0.000000 11 H 1.132259 2.130508 3.053652 2.431318 2.479874 12 O 3.235113 3.441491 3.073767 4.509508 3.487013 13 H 3.973357 4.350768 4.036885 5.425105 4.337928 14 H 3.459506 3.604612 2.994111 4.591452 3.876743 15 H 2.169160 2.739885 3.229478 3.682014 2.461841 16 H 2.988804 4.358882 4.942218 5.022600 4.502304 17 H 3.413685 4.587675 4.828241 5.490738 4.702202 18 H 3.348311 4.594281 4.547421 5.291147 5.225326 19 H 3.962444 5.445802 5.706514 6.025172 5.984881 20 H 2.869829 4.281524 4.828980 4.451262 4.964765 21 H 3.486876 4.740823 4.918620 4.941771 5.629030 22 H 2.139786 2.809770 2.625796 3.160357 3.804770 23 H 2.145912 2.802890 3.149996 2.611596 3.800220 11 12 13 14 15 11 H 0.000000 12 O 4.111841 0.000000 13 H 4.759008 0.966755 0.000000 14 H 4.480439 0.966593 1.532799 0.000000 15 H 2.358060 2.477473 2.899262 3.253422 0.000000 16 H 2.741520 4.075603 4.161561 4.620680 2.495734 17 H 3.691879 2.936700 2.719018 3.486966 2.429964 18 H 3.988846 3.462913 3.546536 3.324810 3.860529 19 H 4.135045 4.747603 4.732909 4.856274 4.317601 20 H 2.656098 5.294204 5.699175 5.400300 4.185698 21 H 3.796408 5.296300 5.683855 5.095897 5.004913 22 H 3.058645 3.654521 4.345604 3.298174 3.899383 23 H 2.457848 4.920644 5.658120 4.787868 4.291322 16 17 18 19 20 16 H 0.000000 17 H 1.721659 0.000000 18 H 3.066769 2.477086 0.000000 19 H 2.438683 2.586498 1.754275 0.000000 20 H 2.772202 3.860636 3.063578 2.480174 0.000000 21 H 3.891233 4.339871 2.471365 2.516727 1.753238 22 H 4.187650 4.178364 2.678938 3.832328 3.066173 23 H 4.306901 4.944698 3.818916 4.315861 2.463980 21 22 23 21 H 0.000000 22 H 2.457804 0.000000 23 H 2.525863 1.753465 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1126750 1.6684883 1.1620066 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.7310203053 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.28D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000001 -0.000041 0.000057 Rot= 1.000000 0.000063 0.000051 -0.000076 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8000067. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 1615. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1608 247. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1604 200. Error on total polarization charges = 0.01073 SCF Done: E(RB3LYP) = -350.910695194 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.82547331D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000749684 -0.000026484 -0.000151633 2 6 0.000387689 -0.000155327 -0.000161938 3 6 0.000264755 -0.000157382 0.000150057 4 6 0.000716975 -0.000698129 -0.000392221 5 6 0.001102252 -0.000672240 -0.000357128 6 6 -0.000122310 0.000862752 0.000022694 7 6 0.001047741 -0.000650089 -0.000108693 8 1 0.000231995 -0.000022283 0.000093746 9 1 0.000107672 -0.000213052 -0.000082966 10 1 0.000000356 -0.000004165 -0.000035938 11 1 -0.000109838 0.000016245 -0.000097781 12 8 -0.004158281 0.001597542 0.000850236 13 1 -0.000331693 0.000194510 0.000138046 14 1 -0.000251605 0.000081985 0.000179526 15 1 0.000100418 -0.000053950 -0.000006216 16 1 -0.000032573 -0.000034426 -0.000142012 17 1 0.000025191 0.000008908 0.000083241 18 1 0.000008613 -0.000038841 0.000081991 19 1 0.000004012 0.000055651 0.000007782 20 1 0.000021821 -0.000018428 -0.000015817 21 1 0.000032841 -0.000019183 -0.000027037 22 1 0.000139930 0.000026212 0.000001827 23 1 0.000064355 -0.000079824 -0.000029766 ------------------------------------------------------------------- Cartesian Forces: Max 0.004158281 RMS 0.000628094 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000694( 1) 3 C 2 -0.001203( 2) 1 -0.007786( 23) 4 C 3 -0.001384( 3) 2 -0.007672( 24) 1 -0.002966( 44) 0 5 C 4 0.000474( 4) 3 -0.004656( 25) 2 0.003282( 45) 0 6 C 1 0.000534( 5) 2 -0.002920( 26) 3 -0.001462( 46) 0 7 C 6 -0.000019( 6) 1 0.000944( 27) 2 -0.004936( 47) 0 8 H 7 0.000053( 7) 6 -0.000257( 28) 1 -0.000416( 48) 0 9 H 7 -0.000111( 8) 6 0.000201( 29) 1 -0.000395( 49) 0 10 H 7 0.000008( 9) 6 0.000071( 30) 1 0.000013( 50) 0 11 H 6 -0.000005( 10) 1 -0.000038( 31) 2 -0.000323( 51) 0 12 O 5 -0.004983( 11) 6 -0.007689( 32) 1 -0.002359( 52) 0 13 H 12 -0.000224( 12) 5 -0.000620( 33) 6 0.000054( 53) 0 14 H 12 -0.000061( 13) 5 -0.000553( 34) 6 -0.000133( 54) 0 15 H 5 0.000028( 14) 6 0.000098( 35) 1 -0.000181( 55) 0 16 H 4 -0.000094( 15) 3 0.000084( 36) 2 -0.000209( 56) 0 17 H 4 0.000034( 16) 3 -0.000045( 37) 2 -0.000148( 57) 0 18 H 3 0.000013( 17) 2 0.000073( 38) 1 -0.000161( 58) 0 19 H 3 0.000008( 18) 2 0.000008( 39) 1 -0.000107( 59) 0 20 H 2 -0.000031( 19) 1 -0.000012( 40) 6 -0.000017( 60) 0 21 H 2 -0.000010( 20) 1 -0.000052( 41) 6 0.000074( 61) 0 22 H 1 0.000019( 21) 2 -0.000019( 42) 3 -0.000273( 62) 0 23 H 1 -0.000060( 22) 2 0.000114( 43) 3 -0.000133( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007785818 RMS 0.002153384 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.40D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 9.30D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.30D-08 Maximum DWI energy std dev = 0.000000013 at pt 35 Maximum DWI gradient std dev = 0.004994002 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 1.62705 # 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 -1.496743 -0.600311 -0.180552 2 6 0 -1.511137 -0.604124 1.350558 3 6 0 -0.090480 -0.599599 1.919889 4 6 0 0.728136 0.578572 1.383232 5 6 0 0.561342 0.864466 -0.039024 6 6 0 -0.644133 0.535959 -0.763722 7 6 0 -0.590811 0.605687 -2.290100 8 1 0 -0.179067 -0.321760 -2.690215 9 1 0 -1.597935 0.731036 -2.686657 10 1 0 0.024135 1.437488 -2.634758 11 1 0 -1.116037 1.509900 -0.433884 12 8 0 2.382226 -0.557734 -1.027338 13 1 0 3.136591 -0.611145 -0.425009 14 1 0 2.130187 -1.476287 -1.192078 15 1 0 1.245069 1.570224 -0.499134 16 1 0 0.403484 1.531349 1.848110 17 1 0 1.790939 0.535174 1.631573 18 1 0 0.419586 -1.529034 1.652080 19 1 0 -0.108428 -0.550892 3.009233 20 1 0 -2.059753 0.269336 1.717776 21 1 0 -2.050166 -1.483862 1.706930 22 1 0 -1.095109 -1.545894 -0.557234 23 1 0 -2.509191 -0.509204 -0.576989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531182 0.000000 3 C 2.527732 1.530498 0.000000 4 C 2.963996 2.532623 1.531737 0.000000 5 C 2.530082 2.895317 2.530948 1.460263 0.000000 6 C 1.535625 2.553755 2.966108 2.548402 1.444394 7 C 2.593326 3.945254 4.407613 3.903041 2.542000 8 H 2.848205 4.264034 4.619318 4.269261 2.997357 9 H 2.839593 4.253150 5.026258 4.690186 3.419099 10 H 3.533953 4.733707 4.990758 4.168645 2.711970 11 H 2.159191 2.794536 3.322951 2.751410 1.840135 12 O 3.970550 4.562326 3.847359 3.136568 2.512974 13 H 4.639791 4.975345 3.989068 3.238182 2.993045 14 H 3.865894 4.526025 3.922280 3.580561 3.044657 15 H 3.511445 3.968100 3.513331 2.189497 1.085025 16 H 3.502900 2.910940 2.188628 1.108735 2.007717 17 H 3.921987 3.504379 2.215981 1.092295 2.100295 18 H 2.809517 2.161959 1.093498 2.146971 2.934071 19 H 3.479165 2.172931 1.090580 2.149281 3.426909 20 H 2.162618 1.094879 2.161928 2.824866 3.211022 21 H 2.156276 1.091556 2.160473 3.475252 3.922113 22 H 1.094224 2.167875 2.835647 3.406316 2.970220 23 H 1.091106 2.172684 3.477461 3.937767 3.406545 6 7 8 9 10 6 C 0.000000 7 C 1.528900 0.000000 8 H 2.159478 1.090772 0.000000 9 H 2.155335 1.089619 1.766800 0.000000 10 H 2.181767 1.090340 1.771813 1.769994 0.000000 11 H 1.131391 2.130493 3.053509 2.431838 2.479733 12 O 3.228701 3.433230 3.062853 4.500662 3.482141 13 H 3.965406 4.341977 4.025976 5.415924 4.332120 14 H 3.453907 3.597791 2.984962 4.583114 3.873869 15 H 2.169975 2.740136 3.226236 3.684041 2.463571 16 H 2.984957 4.355485 4.936575 5.020984 4.499868 17 H 3.415702 4.588816 4.826294 5.492717 4.705034 18 H 3.351388 4.595512 4.546584 5.291781 5.228156 19 H 3.962754 5.445485 5.704490 6.025374 5.985471 20 H 2.869303 4.281821 4.828743 4.452580 4.965049 21 H 3.487224 4.740483 4.917965 4.941041 5.629144 22 H 2.140124 2.808282 2.624357 3.157798 3.803864 23 H 2.146084 2.803197 3.151244 2.611375 3.800232 11 12 13 14 15 11 H 0.000000 12 O 4.106719 0.000000 13 H 4.752236 0.966808 0.000000 14 H 4.475504 0.966646 1.532878 0.000000 15 H 2.362777 2.469885 2.888204 3.247281 0.000000 16 H 2.741696 4.067910 4.150569 4.611955 2.493859 17 H 3.696852 2.934941 2.711892 3.483400 2.430889 18 H 3.993057 3.460442 3.541036 3.319364 3.861936 19 H 4.137294 4.743133 4.725230 4.849615 4.317376 20 H 2.656923 5.286859 5.689355 5.391664 4.186746 21 H 3.797143 5.289616 5.675319 5.087205 5.005271 22 H 3.058354 3.645452 4.335726 3.287918 3.897435 23 H 2.457262 4.912345 5.648747 4.778850 4.292382 16 17 18 19 20 16 H 0.000000 17 H 1.721710 0.000000 18 H 3.066697 2.478302 0.000000 19 H 2.438440 2.585553 1.754259 0.000000 20 H 2.770775 3.860820 3.063588 2.479578 0.000000 21 H 3.889965 4.340078 2.470775 2.517295 1.753258 22 H 4.183406 4.177439 2.678741 3.831874 3.066149 23 H 4.304490 4.945664 3.819233 4.315830 2.464562 21 22 23 21 H 0.000000 22 H 2.458133 0.000000 23 H 2.525262 1.753495 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1169004 1.6710435 1.1638489 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.8978694149 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.28D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000008 -0.000033 0.000050 Rot= 1.000000 0.000059 0.000048 -0.000076 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8000067. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 259. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1151 1020. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 259. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1620 289. Error on total polarization charges = 0.01073 SCF Done: E(RB3LYP) = -350.910801977 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.82760293D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000743359 -0.000042166 -0.000163097 2 6 0.000395279 -0.000146042 -0.000172053 3 6 0.000279055 -0.000152474 0.000122613 4 6 0.000683257 -0.000629153 -0.000340958 5 6 0.001073117 -0.000627286 -0.000337317 6 6 -0.000008599 0.000719242 -0.000007246 7 6 0.001033041 -0.000628254 -0.000114825 8 1 0.000224840 -0.000018803 0.000082781 9 1 0.000103811 -0.000204814 -0.000075408 10 1 -0.000000306 -0.000002319 -0.000033839 11 1 -0.000086593 0.000011484 -0.000088346 12 8 -0.004233711 0.001585693 0.000882725 13 1 -0.000308540 0.000191530 0.000116319 14 1 -0.000253654 0.000081907 0.000175243 15 1 0.000088895 -0.000039359 -0.000002355 16 1 -0.000025622 -0.000031980 -0.000125248 17 1 0.000026798 0.000005167 0.000076102 18 1 0.000010858 -0.000036252 0.000072723 19 1 0.000005979 0.000048345 0.000006220 20 1 0.000023792 -0.000016315 -0.000017724 21 1 0.000032280 -0.000017117 -0.000026600 22 1 0.000128846 0.000019783 0.000000548 23 1 0.000063816 -0.000070820 -0.000030256 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233711 RMS 0.000627915 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000690( 1) 3 C 2 -0.001251( 2) 1 -0.007854( 23) 4 C 3 -0.001384( 3) 2 -0.007914( 24) 1 -0.002650( 44) 0 5 C 4 0.000489( 4) 3 -0.004737( 25) 2 0.003384( 45) 0 6 C 1 0.000521( 5) 2 -0.002936( 26) 3 -0.001077( 46) 0 7 C 6 -0.000007( 6) 1 0.000967( 27) 2 -0.004780( 47) 0 8 H 7 0.000052( 7) 6 -0.000231( 28) 1 -0.000405( 48) 0 9 H 7 -0.000108( 8) 6 0.000185( 29) 1 -0.000379( 49) 0 10 H 7 0.000008( 9) 6 0.000067( 30) 1 0.000009( 50) 0 11 H 6 -0.000010( 10) 1 -0.000017( 31) 2 -0.000272( 51) 0 12 O 5 -0.005017( 11) 6 -0.007926( 32) 1 -0.002455( 52) 0 13 H 12 -0.000216( 12) 5 -0.000573( 33) 6 0.000027( 53) 0 14 H 12 -0.000059( 13) 5 -0.000554( 34) 6 -0.000126( 54) 0 15 H 5 0.000029( 14) 6 0.000093( 35) 1 -0.000147( 55) 0 16 H 4 -0.000085( 15) 3 0.000077( 36) 2 -0.000180( 56) 0 17 H 4 0.000035( 16) 3 -0.000045( 37) 2 -0.000133( 57) 0 18 H 3 0.000015( 17) 2 0.000069( 38) 1 -0.000143( 58) 0 19 H 3 0.000006( 18) 2 0.000012( 39) 1 -0.000093( 59) 0 20 H 2 -0.000031( 19) 1 -0.000016( 40) 6 -0.000023( 60) 0 21 H 2 -0.000011( 20) 1 -0.000050( 41) 6 0.000071( 61) 0 22 H 1 0.000022( 21) 2 -0.000018( 42) 3 -0.000249( 62) 0 23 H 1 -0.000058( 22) 2 0.000113( 43) 3 -0.000116( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007926300 RMS 0.002177441 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.30D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 8.63D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.26D-08 Maximum DWI energy std dev = 0.000000008 at pt 35 Maximum DWI gradient std dev = 0.004201654 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 1.69796 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495186 -0.600417 -0.180906 2 6 0 -1.510298 -0.604420 1.350186 3 6 0 -0.089880 -0.599914 1.920118 4 6 0 0.729536 0.577308 1.382557 5 6 0 0.563567 0.863192 -0.039707 6 6 0 -0.644039 0.537337 -0.763760 7 6 0 -0.588649 0.604396 -2.290336 8 1 0 -0.173454 -0.322400 -2.688360 9 1 0 -1.595583 0.726032 -2.688545 10 1 0 0.024178 1.437533 -2.635590 11 1 0 -1.117969 1.510103 -0.436014 12 8 0 2.375498 -0.555229 -1.025920 13 1 0 3.129101 -0.606394 -0.422360 14 1 0 2.123773 -1.474437 -1.187757 15 1 0 1.247206 1.569369 -0.499172 16 1 0 0.402887 1.530679 1.845209 17 1 0 1.791705 0.535274 1.633429 18 1 0 0.419904 -1.529928 1.653782 19 1 0 -0.108259 -0.549767 3.009398 20 1 0 -2.059131 0.268949 1.717308 21 1 0 -2.049365 -1.484267 1.706269 22 1 0 -1.091994 -1.545487 -0.557241 23 1 0 -2.507614 -0.510875 -0.577757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531172 0.000000 3 C 2.527684 1.530500 0.000000 4 C 2.963249 2.532664 1.531753 0.000000 5 C 2.529931 2.895963 2.531518 1.460174 0.000000 6 C 1.535792 2.553974 2.967092 2.548526 1.445249 7 C 2.592891 3.945133 4.407614 3.902370 2.541635 8 H 2.848086 4.263395 4.617582 4.265821 2.994026 9 H 2.838627 4.253084 5.026435 4.690647 3.420100 10 H 3.533721 4.733983 4.991861 4.169295 2.712825 11 H 2.159090 2.795647 3.325733 2.755101 1.844754 12 O 3.962106 4.554965 3.841774 3.129312 2.503523 13 H 4.630590 4.966482 3.981091 3.227505 2.981287 14 H 3.856751 4.517141 3.914581 3.572124 3.035914 15 H 3.511407 3.968541 3.513766 2.189308 1.084969 16 H 3.499913 2.909290 2.188117 1.108901 2.006057 17 H 3.922404 3.504619 2.216124 1.092202 2.101246 18 H 2.810274 2.162040 1.093500 2.147063 2.935229 19 H 3.479105 2.172944 1.090589 2.149143 3.427075 20 H 2.162649 1.094884 2.161944 2.825563 3.212284 21 H 2.156324 1.091567 2.160415 3.475223 3.922551 22 H 1.094235 2.167687 2.834723 3.403976 2.968242 23 H 1.091109 2.172637 3.477462 3.937780 3.407303 6 7 8 9 10 6 C 0.000000 7 C 1.529052 0.000000 8 H 2.159787 1.090761 0.000000 9 H 2.155421 1.089625 1.766822 0.000000 10 H 2.181882 1.090355 1.771781 1.769933 0.000000 11 H 1.130620 2.130492 3.053398 2.432443 2.479496 12 O 3.221805 3.424856 3.052060 4.491707 3.477189 13 H 3.957431 4.333245 4.015256 5.406810 4.326266 14 H 3.447868 3.590886 2.975946 4.574718 3.870929 15 H 2.170692 2.740402 3.223292 3.685922 2.465251 16 H 2.981527 4.352456 4.931462 5.019588 4.497739 17 H 3.417509 4.589858 4.824449 5.494503 4.707732 18 H 3.354113 4.596584 4.545810 5.292197 5.230787 19 H 3.963027 5.445186 5.702665 6.025476 5.986050 20 H 2.868836 4.282062 4.828600 4.453689 4.965228 21 H 3.487531 4.740154 4.917493 4.940215 5.629230 22 H 2.140438 2.806951 2.623227 3.155290 3.803128 23 H 2.146220 2.803424 3.152533 2.610971 3.800124 11 12 13 14 15 11 H 0.000000 12 O 4.100962 0.000000 13 H 4.745245 0.966861 0.000000 14 H 4.470066 0.966696 1.532976 0.000000 15 H 2.366760 2.462604 2.877738 3.241493 0.000000 16 H 2.741788 4.060245 4.140193 4.603375 2.492087 17 H 3.701228 2.932942 2.705236 3.479698 2.431834 18 H 3.996760 3.457628 3.535962 3.313698 3.863325 19 H 4.139257 4.738446 4.718122 4.842840 4.317186 20 H 2.657639 5.279252 5.679978 5.382889 4.187570 21 H 3.797779 5.282744 5.667295 5.078441 5.005601 22 H 3.058105 3.636450 4.326399 3.277767 3.895839 23 H 2.456738 4.903835 5.639665 4.769727 4.293282 16 17 18 19 20 16 H 0.000000 17 H 1.721772 0.000000 18 H 3.066635 2.479377 0.000000 19 H 2.438209 2.584660 1.754243 0.000000 20 H 2.769449 3.860945 3.063594 2.479051 0.000000 21 H 3.888797 4.340238 2.470249 2.517802 1.753278 22 H 4.179621 4.176640 2.678563 3.831463 3.066123 23 H 4.302292 4.946505 3.819502 4.315796 2.465074 21 22 23 21 H 0.000000 22 H 2.458411 0.000000 23 H 2.524729 1.753517 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1212273 1.6736238 1.1657473 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 408.0695112930 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.28D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000014 -0.000026 0.000043 Rot= 1.000000 0.000055 0.000046 -0.000075 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7990272. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 886 339. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 1623 1611. Error on total polarization charges = 0.01073 SCF Done: E(RB3LYP) = -350.910907480 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.82952768D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.00D-01 9.85D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 7.29D-03 1.11D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 9.22D-05 1.61D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.75D-07 6.50D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.72D-10 1.62D-06. 36 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.28D-13 4.12D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.02D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 368 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000738924 -0.000059487 -0.000173931 2 6 0.000402615 -0.000137593 -0.000181790 3 6 0.000292475 -0.000148136 0.000097204 4 6 0.000653340 -0.000565550 -0.000293241 5 6 0.001050994 -0.000589270 -0.000318811 6 6 0.000090517 0.000594491 -0.000032894 7 6 0.001020139 -0.000607875 -0.000120901 8 1 0.000217710 -0.000016033 0.000072615 9 1 0.000100208 -0.000196651 -0.000068917 10 1 -0.000000305 -0.000000834 -0.000031974 11 1 -0.000067334 0.000006886 -0.000080487 12 8 -0.004302164 0.001574376 0.000911670 13 1 -0.000289799 0.000189431 0.000096594 14 1 -0.000255393 0.000081632 0.000172025 15 1 0.000079026 -0.000026858 0.000001214 16 1 -0.000020096 -0.000029650 -0.000110592 17 1 0.000028093 0.000002373 0.000070321 18 1 0.000013055 -0.000033871 0.000064059 19 1 0.000007825 0.000041512 0.000004816 20 1 0.000025685 -0.000014267 -0.000019659 21 1 0.000031736 -0.000015141 -0.000026034 22 1 0.000119301 0.000013835 -0.000000511 23 1 0.000063450 -0.000063320 -0.000030776 ------------------------------------------------------------------- Cartesian Forces: Max 0.004302164 RMS 0.000629148 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000687( 1) 3 C 2 -0.001291( 2) 1 -0.007901( 23) 4 C 3 -0.001385( 3) 2 -0.008121( 24) 1 -0.002377( 44) 0 5 C 4 0.000501( 4) 3 -0.004814( 25) 2 0.003464( 45) 0 6 C 1 0.000511( 5) 2 -0.002951( 26) 3 -0.000745( 46) 0 7 C 6 0.000006( 6) 1 0.000990( 27) 2 -0.004636( 47) 0 8 H 7 0.000052( 7) 6 -0.000208( 28) 1 -0.000393( 48) 0 9 H 7 -0.000105( 8) 6 0.000171( 29) 1 -0.000363( 49) 0 10 H 7 0.000009( 9) 6 0.000063( 30) 1 0.000007( 50) 0 11 H 6 -0.000014( 10) 1 0.000000( 31) 2 -0.000229( 51) 0 12 O 5 -0.005049( 11) 6 -0.008146( 32) 1 -0.002546( 52) 0 13 H 12 -0.000210( 12) 5 -0.000532( 33) 6 0.000004( 53) 0 14 H 12 -0.000057( 13) 5 -0.000556( 34) 6 -0.000120( 54) 0 15 H 5 0.000030( 14) 6 0.000089( 35) 1 -0.000118( 55) 0 16 H 4 -0.000077( 15) 3 0.000070( 36) 2 -0.000155( 56) 0 17 H 4 0.000036( 16) 3 -0.000045( 37) 2 -0.000120( 57) 0 18 H 3 0.000016( 17) 2 0.000066( 38) 1 -0.000125( 58) 0 19 H 3 0.000005( 18) 2 0.000016( 39) 1 -0.000080( 59) 0 20 H 2 -0.000031( 19) 1 -0.000021( 40) 6 -0.000028( 60) 0 21 H 2 -0.000012( 20) 1 -0.000048( 41) 6 0.000068( 61) 0 22 H 1 0.000024( 21) 2 -0.000018( 42) 3 -0.000227( 62) 0 23 H 1 -0.000056( 22) 2 0.000113( 43) 3 -0.000102( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008146120 RMS 0.002200693 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.17D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 7.76D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.22D-08 Maximum DWI energy std dev = 0.000000005 at pt 32 Maximum DWI gradient std dev = 0.002814576 at pt 43 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 1.76886 # 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 -1.493625 -0.600563 -0.181285 2 6 0 -1.509438 -0.604702 1.349791 3 6 0 -0.089248 -0.600223 1.920298 4 6 0 0.730891 0.576165 1.381975 5 6 0 0.565770 0.861982 -0.040359 6 6 0 -0.643749 0.538478 -0.763851 7 6 0 -0.586497 0.603136 -2.290588 8 1 0 -0.167982 -0.322957 -2.686720 9 1 0 -1.593271 0.721190 -2.690281 10 1 0 0.024225 1.437604 -2.636388 11 1 0 -1.119457 1.510203 -0.437967 12 8 0 2.368617 -0.552722 -1.024444 13 1 0 3.121910 -0.601643 -0.420213 14 1 0 2.117272 -1.472571 -1.183474 15 1 0 1.249121 1.568813 -0.499120 16 1 0 0.402421 1.530038 1.842618 17 1 0 1.792471 0.535314 1.635163 18 1 0 0.420272 -1.530763 1.655289 19 1 0 -0.108042 -0.548800 3.009520 20 1 0 -2.058457 0.268610 1.716787 21 1 0 -2.048571 -1.484625 1.705618 22 1 0 -1.089083 -1.545210 -0.557268 23 1 0 -2.506020 -0.512388 -0.578540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531164 0.000000 3 C 2.527633 1.530502 0.000000 4 C 2.962590 2.532697 1.531766 0.000000 5 C 2.529823 2.896578 2.532048 1.460134 0.000000 6 C 1.535931 2.554166 2.967957 2.548652 1.446040 7 C 2.592474 3.945003 4.407594 3.901789 2.541308 8 H 2.848087 4.262899 4.616026 4.262708 2.990936 9 H 2.837608 4.252906 5.026496 4.691059 3.421018 10 H 3.533485 4.734212 4.992895 4.169976 2.713665 11 H 2.158985 2.796603 3.328159 2.758333 1.848857 12 O 3.953494 4.547417 3.835996 3.122081 2.494006 13 H 4.621715 4.958055 3.973604 3.217466 2.969906 14 H 3.847513 4.508176 3.906805 3.563832 3.027211 15 H 3.511390 3.968915 3.514190 2.189162 1.084915 16 H 3.497232 2.907782 2.187643 1.109034 2.004641 17 H 3.922769 3.504807 2.216215 1.092119 2.102113 18 H 2.810921 2.162105 1.093502 2.147168 2.936260 19 H 3.479046 2.172955 1.090597 2.149013 3.427258 20 H 2.162678 1.094889 2.161959 2.826154 3.213443 21 H 2.156371 1.091577 2.160370 3.475199 3.922981 22 H 1.094247 2.167517 2.833903 3.401941 2.966531 23 H 1.091114 2.172593 3.477455 3.937786 3.407994 6 7 8 9 10 6 C 0.000000 7 C 1.529177 0.000000 8 H 2.160058 1.090745 0.000000 9 H 2.155483 1.089626 1.766835 0.000000 10 H 2.181974 1.090366 1.771737 1.769872 0.000000 11 H 1.129932 2.130497 3.053304 2.433097 2.479180 12 O 3.214495 3.416406 3.041428 4.482680 3.472165 13 H 3.949450 4.324590 4.004761 5.397780 4.320372 14 H 3.441459 3.583940 2.967111 4.566310 3.867935 15 H 2.171320 2.740691 3.220647 3.687661 2.466881 16 H 2.978481 4.349770 4.926851 5.018387 4.495895 17 H 3.419129 4.590817 4.822725 5.496113 4.710304 18 H 3.356507 4.597505 4.545094 5.292413 5.233216 19 H 3.963267 5.444908 5.701031 6.025489 5.986616 20 H 2.868413 4.282245 4.828532 4.454602 4.965304 21 H 3.487800 4.739838 4.917187 4.939317 5.629291 22 H 2.140737 2.805775 2.622383 3.152859 3.802548 23 H 2.146325 2.803581 3.153844 2.610417 3.799914 11 12 13 14 15 11 H 0.000000 12 O 4.094664 0.000000 13 H 4.738080 0.966923 0.000000 14 H 4.464205 0.966741 1.533095 0.000000 15 H 2.370091 2.455636 2.867830 3.236054 0.000000 16 H 2.741820 4.052636 4.130386 4.594954 2.490410 17 H 3.705077 2.930746 2.699009 3.475890 2.432799 18 H 3.999995 3.454501 3.531263 3.307834 3.864691 19 H 4.140969 4.733574 4.711524 4.835967 4.317028 20 H 2.658240 5.271425 5.671006 5.374005 4.188178 21 H 3.798316 5.275721 5.659743 5.069639 5.005909 22 H 3.057891 3.627530 4.317588 3.267739 3.894575 23 H 2.456255 4.895155 5.630864 4.760538 4.294041 16 17 18 19 20 16 H 0.000000 17 H 1.721845 0.000000 18 H 3.066580 2.480324 0.000000 19 H 2.437991 2.583817 1.754227 0.000000 20 H 2.768204 3.861015 3.063597 2.478595 0.000000 21 H 3.887714 4.340359 2.469787 2.518249 1.753298 22 H 4.176265 4.175965 2.678390 3.831090 3.066098 23 H 4.300295 4.947239 3.819720 4.315761 2.465521 21 22 23 21 H 0.000000 22 H 2.458647 0.000000 23 H 2.524259 1.753534 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1256369 1.6762173 1.1676915 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 408.2449464071 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.29D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000019 -0.000019 0.000036 Rot= 1.000000 0.000051 0.000043 -0.000075 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7970700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1613. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1111 363. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1613. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-15 for 1484 1057. Error on total polarization charges = 0.01073 SCF Done: E(RB3LYP) = -350.911012189 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83125253D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000736084 -0.000077931 -0.000184510 2 6 0.000409760 -0.000129838 -0.000190964 3 6 0.000304863 -0.000144565 0.000073982 4 6 0.000628563 -0.000510320 -0.000251535 5 6 0.001033024 -0.000555382 -0.000300435 6 6 0.000176797 0.000486483 -0.000054356 7 6 0.001009047 -0.000587326 -0.000124451 8 1 0.000211612 -0.000017166 0.000061983 9 1 0.000093925 -0.000188390 -0.000064573 10 1 0.000001409 0.000001905 -0.000030637 11 1 -0.000051101 0.000001896 -0.000074152 12 8 -0.004358422 0.001568356 0.000943239 13 1 -0.000281565 0.000188656 0.000074793 14 1 -0.000257979 0.000077269 0.000169548 15 1 0.000071708 -0.000017350 0.000003871 16 1 -0.000015802 -0.000026576 -0.000097902 17 1 0.000029130 0.000000469 0.000066047 18 1 0.000015409 -0.000031666 0.000056050 19 1 0.000009504 0.000035233 0.000003579 20 1 0.000027595 -0.000012475 -0.000021623 21 1 0.000031337 -0.000013252 -0.000025479 22 1 0.000111241 0.000009117 -0.000001283 23 1 0.000063862 -0.000057144 -0.000031193 ------------------------------------------------------------------- Cartesian Forces: Max 0.004358422 RMS 0.000631090 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000682( 1) 3 C 2 -0.001326( 2) 1 -0.007936( 23) 4 C 3 -0.001387( 3) 2 -0.008306( 24) 1 -0.002128( 44) 0 5 C 4 0.000509( 4) 3 -0.004886( 25) 2 0.003539( 45) 0 6 C 1 0.000501( 5) 2 -0.002959( 26) 3 -0.000447( 46) 0 7 C 6 0.000019( 6) 1 0.001012( 27) 2 -0.004504( 47) 0 8 H 7 0.000056( 7) 6 -0.000187( 28) 1 -0.000381( 48) 0 9 H 7 -0.000100( 8) 6 0.000159( 29) 1 -0.000347( 49) 0 10 H 7 0.000011( 9) 6 0.000058( 30) 1 0.000006( 50) 0 11 H 6 -0.000019( 10) 1 0.000014( 31) 2 -0.000193( 51) 0 12 O 5 -0.005083( 11) 6 -0.008348( 32) 1 -0.002637( 52) 0 13 H 12 -0.000215( 12) 5 -0.000497( 33) 6 -0.000016( 53) 0 14 H 12 -0.000052( 13) 5 -0.000557( 34) 6 -0.000118( 54) 0 15 H 5 0.000031( 14) 6 0.000086( 35) 1 -0.000095( 55) 0 16 H 4 -0.000069( 15) 3 0.000064( 36) 2 -0.000134( 56) 0 17 H 4 0.000037( 16) 3 -0.000045( 37) 2 -0.000111( 57) 0 18 H 3 0.000018( 17) 2 0.000063( 38) 1 -0.000109( 58) 0 19 H 3 0.000004( 18) 2 0.000020( 39) 1 -0.000068( 59) 0 20 H 2 -0.000031( 19) 1 -0.000025( 40) 6 -0.000033( 60) 0 21 H 2 -0.000013( 20) 1 -0.000046( 41) 6 0.000065( 61) 0 22 H 1 0.000026( 21) 2 -0.000018( 42) 3 -0.000210( 62) 0 23 H 1 -0.000056( 22) 2 0.000114( 43) 3 -0.000090( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008347916 RMS 0.002223472 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.03D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 6.88D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.23D-08 Maximum DWI energy std dev = 0.000000000 at pt 28 Maximum DWI gradient std dev = 0.001845459 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 1.83977 # 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 -1.492061 -0.600748 -0.181688 2 6 0 -1.508559 -0.604971 1.349376 3 6 0 -0.088588 -0.600526 1.920433 4 6 0 0.732203 0.575130 1.381477 5 6 0 0.567950 0.860831 -0.040978 6 6 0 -0.643292 0.539414 -0.763985 7 6 0 -0.584362 0.601909 -2.290855 8 1 0 -0.162673 -0.323461 -2.685294 9 1 0 -1.591014 0.716536 -2.691887 10 1 0 0.024298 1.437698 -2.637150 11 1 0 -1.120595 1.510194 -0.439782 12 8 0 2.361618 -0.550220 -1.022922 13 1 0 3.114959 -0.596885 -0.418481 14 1 0 2.110706 -1.470713 -1.179199 15 1 0 1.250875 1.568471 -0.499002 16 1 0 0.402058 1.529435 1.840295 17 1 0 1.793236 0.535320 1.636805 18 1 0 0.420692 -1.531542 1.656613 19 1 0 -0.107783 -0.547981 3.009604 20 1 0 -2.057735 0.268314 1.716216 21 1 0 -2.047783 -1.484939 1.704981 22 1 0 -1.086345 -1.545048 -0.557312 23 1 0 -2.504410 -0.513768 -0.579338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531158 0.000000 3 C 2.527577 1.530504 0.000000 4 C 2.962014 2.532723 1.531777 0.000000 5 C 2.529754 2.897162 2.532536 1.460131 0.000000 6 C 1.536048 2.554328 2.968713 2.548778 1.446774 7 C 2.592081 3.944867 4.407560 3.901293 2.541025 8 H 2.848193 4.262536 4.614647 4.259917 2.988103 9 H 2.836570 4.252644 5.026473 4.691442 3.421881 10 H 3.533256 4.734399 4.993863 4.170674 2.714488 11 H 2.158860 2.797414 3.330284 2.761193 1.852539 12 O 3.944752 4.539720 3.830062 3.114890 2.484456 13 H 4.613102 4.949979 3.966515 3.207957 2.958833 14 H 3.838202 4.499142 3.898953 3.555672 3.018566 15 H 3.511395 3.969235 3.514595 2.189052 1.084863 16 H 3.494822 2.906398 2.187211 1.109147 2.003433 17 H 3.923104 3.504958 2.216270 1.092048 2.102913 18 H 2.811468 2.162160 1.093507 2.147279 2.937167 19 H 3.478987 2.172965 1.090607 2.148895 3.427450 20 H 2.162705 1.094894 2.161973 2.826649 3.214503 21 H 2.156418 1.091587 2.160335 3.475178 3.923400 22 H 1.094258 2.167364 2.833171 3.400173 2.965054 23 H 1.091120 2.172550 3.477438 3.937787 3.408629 6 7 8 9 10 6 C 0.000000 7 C 1.529284 0.000000 8 H 2.160318 1.090740 0.000000 9 H 2.155541 1.089640 1.766860 0.000000 10 H 2.182050 1.090381 1.771710 1.769832 0.000000 11 H 1.129310 2.130493 3.053233 2.433756 2.478803 12 O 3.206842 3.407910 3.030997 4.473636 3.467076 13 H 3.941446 4.316001 3.994505 5.388843 4.314418 14 H 3.434752 3.577001 2.958507 4.557962 3.864916 15 H 2.171876 2.740999 3.218291 3.689292 2.468455 16 H 2.975765 4.347382 4.922713 5.017352 4.494290 17 H 3.420597 4.591723 4.821164 5.497597 4.712762 18 H 3.358603 4.598287 4.544439 5.292473 5.235448 19 H 3.963479 5.444652 5.699586 6.025444 5.987169 20 H 2.868020 4.282374 4.828534 4.455345 4.965291 21 H 3.488035 4.739539 4.917029 4.938377 5.629336 22 H 2.141025 2.804742 2.621784 3.150533 3.802108 23 H 2.146403 2.803678 3.155154 2.609751 3.799628 11 12 13 14 15 11 H 0.000000 12 O 4.087929 0.000000 13 H 4.730766 0.966979 0.000000 14 H 4.458010 0.966792 1.533229 0.000000 15 H 2.372925 2.448897 2.858332 3.230885 0.000000 16 H 2.741823 4.045102 4.121060 4.586688 2.488840 17 H 3.708504 2.928413 2.693147 3.472007 2.433769 18 H 4.002824 3.451100 3.526850 3.301769 3.866001 19 H 4.142479 4.728553 4.705339 4.828995 4.316901 20 H 2.658726 5.263417 5.662355 5.365030 4.188615 21 H 3.798751 5.268583 5.652577 5.060803 5.006196 22 H 3.057694 3.618691 4.309204 3.257822 3.893584 23 H 2.455778 4.886341 5.622285 4.751302 4.294688 16 17 18 19 20 16 H 0.000000 17 H 1.721932 0.000000 18 H 3.066540 2.481167 0.000000 19 H 2.437801 2.583020 1.754213 0.000000 20 H 2.767021 3.861033 3.063599 2.478206 0.000000 21 H 3.886705 4.340452 2.469388 2.518637 1.753317 22 H 4.173285 4.175413 2.678210 3.830746 3.066074 23 H 4.298472 4.947893 3.819891 4.315727 2.465916 21 22 23 21 H 0.000000 22 H 2.458850 0.000000 23 H 2.523845 1.753548 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1301117 1.6788149 1.1696713 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 408.4231953616 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.29D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000023 -0.000013 0.000031 Rot= 1.000000 0.000047 0.000041 -0.000074 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7980483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1603. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1264 649. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1603. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1352 794. Error on total polarization charges = 0.01072 SCF Done: E(RB3LYP) = -350.911116508 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83280920D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000735938 -0.000096231 -0.000194318 2 6 0.000416972 -0.000123793 -0.000199785 3 6 0.000317237 -0.000141827 0.000053361 4 6 0.000607978 -0.000457471 -0.000210594 5 6 0.001023837 -0.000530158 -0.000288237 6 6 0.000248981 0.000394608 -0.000074556 7 6 0.000997590 -0.000571323 -0.000132645 8 1 0.000202340 -0.000011353 0.000055050 9 1 0.000095018 -0.000180782 -0.000058066 10 1 0.000001637 0.000000876 -0.000029102 11 1 -0.000037445 -0.000001722 -0.000068160 12 8 -0.004416037 0.001555631 0.000968980 13 1 -0.000273599 0.000189221 0.000058805 14 1 -0.000258450 0.000080313 0.000169173 15 1 0.000064332 -0.000008127 0.000007220 16 1 -0.000011702 -0.000026814 -0.000088158 17 1 0.000028325 -0.000001386 0.000061815 18 1 0.000017081 -0.000029367 0.000049043 19 1 0.000011198 0.000029544 0.000001792 20 1 0.000029311 -0.000010712 -0.000023528 21 1 0.000030973 -0.000011562 -0.000024825 22 1 0.000103981 0.000004832 -0.000001612 23 1 0.000064502 -0.000052397 -0.000031654 ------------------------------------------------------------------- Cartesian Forces: Max 0.004416037 RMS 0.000634239 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000676( 1) 3 C 2 -0.001355( 2) 1 -0.007960( 23) 4 C 3 -0.001392( 3) 2 -0.008470( 24) 1 -0.001905( 44) 0 5 C 4 0.000514( 4) 3 -0.004957( 25) 2 0.003605( 45) 0 6 C 1 0.000496( 5) 2 -0.002959( 26) 3 -0.000182( 46) 0 7 C 6 0.000030( 6) 1 0.001034( 27) 2 -0.004378( 47) 0 8 H 7 0.000051( 7) 6 -0.000167( 28) 1 -0.000367( 48) 0 9 H 7 -0.000101( 8) 6 0.000149( 29) 1 -0.000331( 49) 0 10 H 7 0.000010( 9) 6 0.000056( 30) 1 0.000007( 50) 0 11 H 6 -0.000023( 10) 1 0.000025( 31) 2 -0.000162( 51) 0 12 O 5 -0.005118( 11) 6 -0.008529( 32) 1 -0.002731( 52) 0 13 H 12 -0.000217( 12) 5 -0.000471( 33) 6 -0.000034( 53) 0 14 H 12 -0.000055( 13) 5 -0.000559( 34) 6 -0.000116( 54) 0 15 H 5 0.000031( 14) 6 0.000084( 35) 1 -0.000073( 55) 0 16 H 4 -0.000065( 15) 3 0.000058( 36) 2 -0.000116( 56) 0 17 H 4 0.000036( 16) 3 -0.000045( 37) 2 -0.000103( 57) 0 18 H 3 0.000019( 17) 2 0.000060( 38) 1 -0.000095( 58) 0 19 H 3 0.000002( 18) 2 0.000023( 39) 1 -0.000057( 59) 0 20 H 2 -0.000031( 19) 1 -0.000029( 40) 6 -0.000038( 60) 0 21 H 2 -0.000014( 20) 1 -0.000044( 41) 6 0.000063( 61) 0 22 H 1 0.000028( 21) 2 -0.000018( 42) 3 -0.000194( 62) 0 23 H 1 -0.000055( 22) 2 0.000114( 43) 3 -0.000081( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008528537 RMS 0.002244996 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 9.03D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 6.01D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.05D-08 Maximum DWI energy std dev = 0.000000001 at pt 70 Maximum DWI gradient std dev = 0.003433920 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 1.91068 # 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 -1.490494 -0.600971 -0.182111 2 6 0 -1.507664 -0.605228 1.348941 3 6 0 -0.087902 -0.600825 1.920525 4 6 0 0.733477 0.574197 1.381058 5 6 0 0.570116 0.859727 -0.041573 6 6 0 -0.642689 0.540167 -0.764158 7 6 0 -0.582250 0.600718 -2.291134 8 1 0 -0.157560 -0.323907 -2.684058 9 1 0 -1.588799 0.712085 -2.693362 10 1 0 0.024406 1.437790 -2.637885 11 1 0 -1.121408 1.510095 -0.441455 12 8 0 2.354522 -0.547730 -1.021359 13 1 0 3.108204 -0.592104 -0.417084 14 1 0 2.104108 -1.468861 -1.174930 15 1 0 1.252468 1.568348 -0.498815 16 1 0 0.401787 1.528859 1.838215 17 1 0 1.793998 0.535286 1.638361 18 1 0 0.421155 -1.532269 1.657768 19 1 0 -0.107483 -0.547297 3.009650 20 1 0 -2.056970 0.268060 1.715597 21 1 0 -2.047002 -1.485212 1.704358 22 1 0 -1.083767 -1.544993 -0.557367 23 1 0 -2.502787 -0.515037 -0.580150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531154 0.000000 3 C 2.527517 1.530507 0.000000 4 C 2.961513 2.532742 1.531784 0.000000 5 C 2.529724 2.897722 2.532988 1.460169 0.000000 6 C 1.536147 2.554466 2.969372 2.548910 1.447461 7 C 2.591707 3.944724 4.407512 3.900876 2.540779 8 H 2.848371 4.262277 4.613428 4.257429 2.985503 9 H 2.835518 4.252307 5.026368 4.691788 3.422674 10 H 3.533029 4.734548 4.994764 4.171387 2.715288 11 H 2.158723 2.798090 3.332127 2.763704 1.855839 12 O 3.935902 4.531899 3.823994 3.107750 2.474878 13 H 4.604706 4.942191 3.959745 3.198890 2.948002 14 H 3.828849 4.490065 3.891045 3.547645 3.009976 15 H 3.511423 3.969504 3.514983 2.188975 1.084813 16 H 3.492652 2.905118 2.186806 1.109230 2.002417 17 H 3.923402 3.505068 2.216283 1.091982 2.103647 18 H 2.811917 2.162203 1.093512 2.147397 2.937958 19 H 3.478928 2.172974 1.090616 2.148785 3.427656 20 H 2.162731 1.094900 2.161987 2.827054 3.215478 21 H 2.156466 1.091595 2.160311 3.475162 3.923815 22 H 1.094268 2.167224 2.832516 3.398651 2.963789 23 H 1.091126 2.172510 3.477413 3.937787 3.409219 6 7 8 9 10 6 C 0.000000 7 C 1.529371 0.000000 8 H 2.160553 1.090726 0.000000 9 H 2.155576 1.089647 1.766865 0.000000 10 H 2.182108 1.090393 1.771672 1.769789 0.000000 11 H 1.128747 2.130486 3.053168 2.434411 2.478391 12 O 3.198898 3.399396 3.020798 4.464584 3.461920 13 H 3.933408 4.307475 3.984509 5.379980 4.308391 14 H 3.427801 3.570096 2.950174 4.549695 3.861867 15 H 2.172368 2.741333 3.216223 3.690802 2.469980 16 H 2.973346 4.345262 4.919000 5.016447 4.492903 17 H 3.421924 4.592578 4.819761 5.498945 4.715109 18 H 3.360429 4.598945 4.543843 5.292389 5.237490 19 H 3.963667 5.444416 5.698309 6.025338 5.987706 20 H 2.867650 4.282448 4.828577 4.455925 4.965199 21 H 3.488241 4.739257 4.916992 4.937409 5.629364 22 H 2.141308 2.803844 2.621397 3.148322 3.801788 23 H 2.146457 2.803719 3.156430 2.608998 3.799278 11 12 13 14 15 11 H 0.000000 12 O 4.080812 0.000000 13 H 4.723289 0.967033 0.000000 14 H 4.451530 0.966838 1.533376 0.000000 15 H 2.375284 2.442409 2.849208 3.225998 0.000000 16 H 2.741783 4.037643 4.112122 4.578566 2.487354 17 H 3.711534 2.925957 2.687564 3.468052 2.434747 18 H 4.005275 3.447456 3.522663 3.295531 3.867268 19 H 4.143796 4.723400 4.699485 4.821942 4.316799 20 H 2.659099 5.255255 5.653957 5.355988 4.188885 21 H 3.799093 5.261352 5.645733 5.051957 5.006466 22 H 3.057518 3.609938 4.301197 3.248033 3.892854 23 H 2.455322 4.877416 5.613889 4.742048 4.295236 16 17 18 19 20 16 H 0.000000 17 H 1.722028 0.000000 18 H 3.066503 2.481906 0.000000 19 H 2.437630 2.582256 1.754199 0.000000 20 H 2.765887 3.861001 3.063599 2.477879 0.000000 21 H 3.885757 4.340513 2.469045 2.518970 1.753337 22 H 4.170641 4.174963 2.678018 3.830423 3.066048 23 H 4.296807 4.948468 3.820010 4.315691 2.466262 21 22 23 21 H 0.000000 22 H 2.459023 0.000000 23 H 2.523481 1.753553 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1346426 1.6814126 1.1716809 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 408.6040548505 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.29D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000025 -0.000008 0.000027 Rot= 1.000000 0.000044 0.000039 -0.000074 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7970700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1603 1298. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-15 for 416 383. Error on total polarization charges = 0.01072 SCF Done: E(RB3LYP) = -350.911220761 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83420725D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000737525 -0.000113723 -0.000203249 2 6 0.000424316 -0.000118496 -0.000208164 3 6 0.000328755 -0.000139724 0.000034299 4 6 0.000590569 -0.000413403 -0.000177053 5 6 0.001019554 -0.000511222 -0.000277890 6 6 0.000312417 0.000317411 -0.000090588 7 6 0.000986994 -0.000553918 -0.000137973 8 1 0.000194218 -0.000010543 0.000046940 9 1 0.000092131 -0.000172430 -0.000053914 10 1 0.000003418 0.000001099 -0.000028010 11 1 -0.000026681 -0.000005437 -0.000063553 12 8 -0.004472478 0.001549338 0.000992529 13 1 -0.000266468 0.000190083 0.000047117 14 1 -0.000258519 0.000079701 0.000169742 15 1 0.000058853 -0.000000777 0.000009782 16 1 -0.000008735 -0.000025054 -0.000078886 17 1 0.000028562 -0.000002601 0.000059208 18 1 0.000018928 -0.000027645 0.000042603 19 1 0.000012719 0.000024469 0.000000712 20 1 0.000030929 -0.000009158 -0.000025293 21 1 0.000030705 -0.000010038 -0.000024259 22 1 0.000097617 0.000000491 -0.000001858 23 1 0.000064672 -0.000048423 -0.000032244 ------------------------------------------------------------------- Cartesian Forces: Max 0.004472478 RMS 0.000638450 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000667( 1) 3 C 2 -0.001380( 2) 1 -0.007971( 23) 4 C 3 -0.001399( 3) 2 -0.008619( 24) 1 -0.001689( 44) 0 5 C 4 0.000514( 4) 3 -0.005022( 25) 2 0.003675( 45) 0 6 C 1 0.000492( 5) 2 -0.002942( 26) 3 0.000065( 46) 0 7 C 6 0.000042( 6) 1 0.001052( 27) 2 -0.004257( 47) 0 8 H 7 0.000051( 7) 6 -0.000149( 28) 1 -0.000353( 48) 0 9 H 7 -0.000098( 8) 6 0.000140( 29) 1 -0.000315( 49) 0 10 H 7 0.000011( 9) 6 0.000052( 30) 1 0.000009( 50) 0 11 H 6 -0.000026( 10) 1 0.000033( 31) 2 -0.000137( 51) 0 12 O 5 -0.005156( 11) 6 -0.008683( 32) 1 -0.002829( 52) 0 13 H 12 -0.000217( 12) 5 -0.000452( 33) 6 -0.000048( 53) 0 14 H 12 -0.000054( 13) 5 -0.000559( 34) 6 -0.000117( 54) 0 15 H 5 0.000031( 14) 6 0.000083( 35) 1 -0.000056( 55) 0 16 H 4 -0.000059( 15) 3 0.000053( 36) 2 -0.000101( 56) 0 17 H 4 0.000036( 16) 3 -0.000045( 37) 2 -0.000097( 57) 0 18 H 3 0.000020( 17) 2 0.000058( 38) 1 -0.000082( 58) 0 19 H 3 0.000001( 18) 2 0.000026( 39) 1 -0.000047( 59) 0 20 H 2 -0.000031( 19) 1 -0.000033( 40) 6 -0.000042( 60) 0 21 H 2 -0.000015( 20) 1 -0.000042( 41) 6 0.000061( 61) 0 22 H 1 0.000030( 21) 2 -0.000019( 42) 3 -0.000179( 62) 0 23 H 1 -0.000055( 22) 2 0.000115( 43) 3 -0.000073( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008682718 RMS 0.002264569 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 7.78D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 5.18D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 9.15D-09 Maximum DWI energy std dev = 0.000000000 at pt 68 Maximum DWI gradient std dev = 0.003181773 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 1.98160 # 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 -1.488927 -0.601230 -0.182551 2 6 0 -1.506755 -0.605474 1.348491 3 6 0 -0.087192 -0.601120 1.920579 4 6 0 0.734716 0.573352 1.380706 5 6 0 0.572273 0.858660 -0.042148 6 6 0 -0.641963 0.540766 -0.764364 7 6 0 -0.580166 0.599564 -2.291427 8 1 0 -0.152667 -0.324317 -2.683006 9 1 0 -1.586631 0.707859 -2.694722 10 1 0 0.024563 1.437871 -2.638595 11 1 0 -1.121966 1.509909 -0.443015 12 8 0 2.347351 -0.545252 -1.019760 13 1 0 3.101612 -0.587282 -0.415954 14 1 0 2.097517 -1.467032 -1.170648 15 1 0 1.253938 1.568395 -0.498573 16 1 0 0.401585 1.528312 1.836341 17 1 0 1.794754 0.535227 1.639857 18 1 0 0.421660 -1.532950 1.658771 19 1 0 -0.107145 -0.546736 3.009665 20 1 0 -2.056166 0.267843 1.714937 21 1 0 -2.046228 -1.485449 1.703750 22 1 0 -1.081335 -1.545038 -0.557430 23 1 0 -2.501155 -0.516210 -0.580971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531152 0.000000 3 C 2.527452 1.530510 0.000000 4 C 2.961081 2.532757 1.531790 0.000000 5 C 2.529731 2.898262 2.533406 1.460240 0.000000 6 C 1.536232 2.554582 2.969948 2.549045 1.448110 7 C 2.591353 3.944577 4.407454 3.900533 2.540571 8 H 2.848605 4.262109 4.612364 4.255234 2.983137 9 H 2.834477 4.251917 5.026205 4.692106 3.423413 10 H 3.532808 4.734664 4.995602 4.172109 2.716065 11 H 2.158567 2.798643 3.333733 2.765929 1.858835 12 O 3.926968 4.523977 3.817815 3.100662 2.465277 13 H 4.596490 4.934637 3.953233 3.190181 2.937351 14 H 3.819494 4.480973 3.883097 3.539746 3.001453 15 H 3.511474 3.969732 3.515355 2.188924 1.084765 16 H 3.490688 2.903928 2.186430 1.109291 2.001571 17 H 3.923680 3.505146 2.216260 1.091922 2.104331 18 H 2.812279 2.162237 1.093518 2.147518 2.938640 19 H 3.478869 2.172983 1.090626 2.148682 3.427872 20 H 2.162755 1.094905 2.162000 2.827379 3.216381 21 H 2.156515 1.091603 2.160295 3.475150 3.924227 22 H 1.094276 2.167094 2.831930 3.397350 2.962718 23 H 1.091134 2.172469 3.477380 3.937789 3.409774 6 7 8 9 10 6 C 0.000000 7 C 1.529443 0.000000 8 H 2.160779 1.090709 0.000000 9 H 2.155598 1.089654 1.766855 0.000000 10 H 2.182154 1.090404 1.771635 1.769750 0.000000 11 H 1.128232 2.130469 3.053111 2.435032 2.477960 12 O 3.190714 3.390884 3.010862 4.455558 3.456696 13 H 3.925332 4.299011 3.974797 5.371201 4.302280 14 H 3.420682 3.563279 2.942169 4.541575 3.858817 15 H 2.172810 2.741696 3.214443 3.692212 2.471456 16 H 2.971178 4.343371 4.915681 5.015643 4.491700 17 H 3.423141 4.593406 4.818548 5.500194 4.717361 18 H 3.362019 4.599493 4.543311 5.292198 5.239353 19 H 3.963834 5.444201 5.697196 6.025190 5.988226 20 H 2.867297 4.282472 4.828651 4.456363 4.965042 21 H 3.488423 4.738993 4.917055 4.936434 5.629381 22 H 2.141599 2.803075 2.621194 3.146249 3.801579 23 H 2.146492 2.803714 3.157653 2.608188 3.798882 11 12 13 14 15 11 H 0.000000 12 O 4.073387 0.000000 13 H 4.715671 0.967088 0.000000 14 H 4.444851 0.966883 1.533534 0.000000 15 H 2.377272 2.436122 2.840364 3.221355 0.000000 16 H 2.741716 4.030258 4.103500 4.570585 2.485947 17 H 3.714245 2.923416 2.682212 3.464050 2.435734 18 H 4.007403 3.443597 3.518652 3.289142 3.868483 19 H 4.144955 4.718137 4.693892 4.814820 4.316718 20 H 2.659364 5.246966 5.645761 5.346913 4.189016 21 H 3.799346 5.254047 5.639158 5.043126 5.006724 22 H 3.057359 3.601278 4.293524 3.238398 3.892355 23 H 2.454864 4.868407 5.605647 4.732818 4.295706 16 17 18 19 20 16 H 0.000000 17 H 1.722133 0.000000 18 H 3.066473 2.482559 0.000000 19 H 2.437482 2.581518 1.754185 0.000000 20 H 2.764789 3.860922 3.063598 2.477609 0.000000 21 H 3.884858 4.340548 2.468754 2.519254 1.753356 22 H 4.168293 4.174620 2.677813 3.830120 3.066021 23 H 4.295272 4.948983 3.820085 4.315655 2.466566 21 22 23 21 H 0.000000 22 H 2.459167 0.000000 23 H 2.523159 1.753548 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1392175 1.6840068 1.1737127 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 408.7868174806 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.29D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000027 -0.000003 0.000024 Rot= 1.000000 0.000041 0.000037 -0.000073 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7951152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 301. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1604 247. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1351 77. Error on total polarization charges = 0.01071 SCF Done: E(RB3LYP) = -350.911325188 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83545960D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000739658 -0.000129787 -0.000211387 2 6 0.000431683 -0.000114125 -0.000215947 3 6 0.000339654 -0.000138390 0.000017089 4 6 0.000576612 -0.000375459 -0.000148028 5 6 0.001020560 -0.000498366 -0.000270688 6 6 0.000367150 0.000252293 -0.000104586 7 6 0.000975437 -0.000536917 -0.000143174 8 1 0.000186402 -0.000010495 0.000039488 9 1 0.000089241 -0.000163616 -0.000050214 10 1 0.000005841 0.000000861 -0.000027194 11 1 -0.000017687 -0.000008810 -0.000059605 12 8 -0.004526182 0.001544623 0.001016337 13 1 -0.000261755 0.000192218 0.000037433 14 1 -0.000258294 0.000078993 0.000171425 15 1 0.000054427 0.000005258 0.000011934 16 1 -0.000006423 -0.000023604 -0.000071268 17 1 0.000028576 -0.000003527 0.000057428 18 1 0.000020635 -0.000026120 0.000036889 19 1 0.000014153 0.000019949 -0.000000301 20 1 0.000032464 -0.000007782 -0.000026910 21 1 0.000030522 -0.000008699 -0.000023752 22 1 0.000092420 -0.000003449 -0.000002223 23 1 0.000064907 -0.000045048 -0.000032749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004526182 RMS 0.000643199 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000655( 1) 3 C 2 -0.001403( 2) 1 -0.007973( 23) 4 C 3 -0.001407( 3) 2 -0.008755( 24) 1 -0.001479( 44) 0 5 C 4 0.000509( 4) 3 -0.005080( 25) 2 0.003749( 45) 0 6 C 1 0.000491( 5) 2 -0.002910( 26) 3 0.000301( 46) 0 7 C 6 0.000054( 6) 1 0.001067( 27) 2 -0.004140( 47) 0 8 H 7 0.000052( 7) 6 -0.000133( 28) 1 -0.000338( 48) 0 9 H 7 -0.000095( 8) 6 0.000132( 29) 1 -0.000298( 49) 0 10 H 7 0.000012( 9) 6 0.000050( 30) 1 0.000013( 50) 0 11 H 6 -0.000029( 10) 1 0.000039( 31) 2 -0.000116( 51) 0 12 O 5 -0.005196( 11) 6 -0.008813( 32) 1 -0.002932( 52) 0 13 H 12 -0.000218( 12) 5 -0.000439( 33) 6 -0.000061( 53) 0 14 H 12 -0.000054( 13) 5 -0.000560( 34) 6 -0.000120( 54) 0 15 H 5 0.000031( 14) 6 0.000082( 35) 1 -0.000042( 55) 0 16 H 4 -0.000055( 15) 3 0.000049( 36) 2 -0.000089( 56) 0 17 H 4 0.000035( 16) 3 -0.000045( 37) 2 -0.000093( 57) 0 18 H 3 0.000021( 17) 2 0.000056( 38) 1 -0.000070( 58) 0 19 H 3 -0.000000( 18) 2 0.000029( 39) 1 -0.000039( 59) 0 20 H 2 -0.000031( 19) 1 -0.000036( 40) 6 -0.000046( 60) 0 21 H 2 -0.000016( 20) 1 -0.000040( 41) 6 0.000059( 61) 0 22 H 1 0.000032( 21) 2 -0.000020( 42) 3 -0.000167( 62) 0 23 H 1 -0.000054( 22) 2 0.000116( 43) 3 -0.000066( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008812573 RMS 0.002282419 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.63D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.42D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 7.82D-09 Maximum DWI energy std dev = 0.000000001 at pt 68 Maximum DWI gradient std dev = 0.002974623 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 2.05251 # 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 -1.487360 -0.601520 -0.183007 2 6 0 -1.505833 -0.605711 1.348026 3 6 0 -0.086463 -0.601412 1.920598 4 6 0 0.735925 0.572585 1.380413 5 6 0 0.574430 0.857618 -0.042708 6 6 0 -0.641131 0.541236 -0.764598 7 6 0 -0.578116 0.598450 -2.291731 8 1 0 -0.148003 -0.324699 -2.682124 9 1 0 -1.584513 0.703867 -2.695977 10 1 0 0.024778 1.437932 -2.639284 11 1 0 -1.122308 1.509646 -0.444474 12 8 0 2.340119 -0.542789 -1.018129 13 1 0 3.095153 -0.582403 -0.415037 14 1 0 2.090953 -1.465232 -1.166328 15 1 0 1.255308 1.568582 -0.498285 16 1 0 0.401436 1.527791 1.834638 17 1 0 1.795502 0.535149 1.641309 18 1 0 0.422201 -1.533590 1.659636 19 1 0 -0.106773 -0.546285 3.009649 20 1 0 -2.055327 0.267659 1.714240 21 1 0 -2.045460 -1.485654 1.703156 22 1 0 -1.079032 -1.545170 -0.557501 23 1 0 -2.499518 -0.517300 -0.581799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531150 0.000000 3 C 2.527383 1.530512 0.000000 4 C 2.960709 2.532767 1.531793 0.000000 5 C 2.529772 2.898788 2.533795 1.460342 0.000000 6 C 1.536308 2.554678 2.970451 2.549184 1.448728 7 C 2.591017 3.944426 4.407392 3.900258 2.540400 8 H 2.848876 4.262016 4.611442 4.253311 2.980989 9 H 2.833460 4.251488 5.026000 4.692401 3.424107 10 H 3.532594 4.734753 4.996380 4.172831 2.716815 11 H 2.158391 2.799087 3.335132 2.767910 1.861580 12 O 3.917969 4.515972 3.811542 3.093623 2.455655 13 H 4.588424 4.927272 3.946927 3.181760 2.926830 14 H 3.810150 4.471870 3.875104 3.531952 2.992990 15 H 3.511548 3.969926 3.515710 2.188898 1.084718 16 H 3.488898 2.902809 2.186079 1.109334 2.000872 17 H 3.923943 3.505194 2.216205 1.091866 2.104974 18 H 2.812563 2.162262 1.093525 2.147641 2.939222 19 H 3.478811 2.172992 1.090635 2.148586 3.428100 20 H 2.162777 1.094911 2.162012 2.827633 3.217226 21 H 2.156566 1.091610 2.160285 3.475142 3.924638 22 H 1.094282 2.166974 2.831403 3.396243 2.961813 23 H 1.091142 2.172430 3.477340 3.937793 3.410304 6 7 8 9 10 6 C 0.000000 7 C 1.529503 0.000000 8 H 2.161000 1.090691 0.000000 9 H 2.155607 1.089662 1.766834 0.000000 10 H 2.182188 1.090414 1.771597 1.769712 0.000000 11 H 1.127754 2.130442 3.053059 2.435606 2.477527 12 O 3.182333 3.382393 3.001198 4.446579 3.451405 13 H 3.917216 4.290606 3.965369 5.362504 4.296071 14 H 3.413441 3.556577 2.934514 4.533637 3.855779 15 H 2.173211 2.742088 3.212935 3.693530 2.472883 16 H 2.969220 4.341672 4.912712 5.014910 4.490648 17 H 3.424268 4.594221 4.817533 5.501365 4.719529 18 H 3.363404 4.599948 4.542843 5.291926 5.241049 19 H 3.963986 5.444007 5.696234 6.025012 5.988728 20 H 2.866955 4.282450 4.828746 4.456676 4.964831 21 H 3.488585 4.738745 4.917197 4.935468 5.629389 22 H 2.141900 2.802423 2.621142 3.144322 3.801462 23 H 2.146512 2.803667 3.158810 2.607343 3.798453 11 12 13 14 15 11 H 0.000000 12 O 4.065707 0.000000 13 H 4.707921 0.967143 0.000000 14 H 4.438020 0.966927 1.533702 0.000000 15 H 2.378955 2.430009 2.831731 3.216926 0.000000 16 H 2.741620 4.022944 4.095128 4.562724 2.484610 17 H 3.716686 2.920817 2.677046 3.460005 2.436731 18 H 4.009249 3.439553 3.514783 3.282602 3.869646 19 H 4.145979 4.712780 4.688509 4.807624 4.316657 20 H 2.659531 5.238570 5.637719 5.337810 4.189030 21 H 3.799519 5.246684 5.632806 5.034308 5.006971 22 H 3.057213 3.592707 4.286144 3.228910 3.892056 23 H 2.454399 4.859333 5.597534 4.723628 4.296114 16 17 18 19 20 16 H 0.000000 17 H 1.722247 0.000000 18 H 3.066450 2.483137 0.000000 19 H 2.437359 2.580795 1.754173 0.000000 20 H 2.763714 3.860797 3.063597 2.477389 0.000000 21 H 3.883998 4.340559 2.468510 2.519493 1.753375 22 H 4.166198 4.174378 2.677597 3.829833 3.065992 23 H 4.293844 4.949449 3.820120 4.315619 2.466832 21 22 23 21 H 0.000000 22 H 2.459287 0.000000 23 H 2.522874 1.753536 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1438289 1.6865956 1.1757614 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 408.9711234935 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.30D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000028 0.000002 0.000022 Rot= 1.000000 0.000038 0.000036 -0.000073 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7941387. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1617. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1616 159. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1617. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1615 289. Error on total polarization charges = 0.01071 SCF Done: E(RB3LYP) = -350.911429976 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83657691D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.01D-01 1.00D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 7.29D-03 1.13D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 9.19D-05 1.54D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.79D-07 6.56D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.87D-10 1.75D-06. 36 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.36D-13 4.55D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.04D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 368 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000742122 -0.000144089 -0.000218931 2 6 0.000438984 -0.000110633 -0.000223217 3 6 0.000350023 -0.000137823 0.000001469 4 6 0.000565639 -0.000343205 -0.000123243 5 6 0.001026239 -0.000491325 -0.000266646 6 6 0.000414317 0.000197818 -0.000116841 7 6 0.000963386 -0.000520254 -0.000148248 8 1 0.000178340 -0.000010664 0.000032600 9 1 0.000086431 -0.000154658 -0.000046974 10 1 0.000008681 0.000000350 -0.000026579 11 1 -0.000010112 -0.000011806 -0.000056201 12 8 -0.004577568 0.001541275 0.001040811 13 1 -0.000259210 0.000195495 0.000029544 14 1 -0.000257656 0.000078152 0.000174553 15 1 0.000050963 0.000010162 0.000013747 16 1 -0.000004671 -0.000022424 -0.000065101 17 1 0.000028930 -0.000004341 0.000056155 18 1 0.000022228 -0.000024783 0.000031795 19 1 0.000015494 0.000015950 -0.000001251 20 1 0.000033910 -0.000006587 -0.000028371 21 1 0.000030418 -0.000007533 -0.000023324 22 1 0.000087927 -0.000006900 -0.000002552 23 1 0.000065187 -0.000042178 -0.000033194 ------------------------------------------------------------------- Cartesian Forces: Max 0.004577568 RMS 0.000648356 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000640( 1) 3 C 2 -0.001423( 2) 1 -0.007967( 23) 4 C 3 -0.001416( 3) 2 -0.008881( 24) 1 -0.001266( 44) 0 5 C 4 0.000499( 4) 3 -0.005134( 25) 2 0.003831( 45) 0 6 C 1 0.000492( 5) 2 -0.002862( 26) 3 0.000536( 46) 0 7 C 6 0.000066( 6) 1 0.001080( 27) 2 -0.004025( 47) 0 8 H 7 0.000052( 7) 6 -0.000118( 28) 1 -0.000323( 48) 0 9 H 7 -0.000092( 8) 6 0.000125( 29) 1 -0.000281( 49) 0 10 H 7 0.000013( 9) 6 0.000047( 30) 1 0.000017( 50) 0 11 H 6 -0.000032( 10) 1 0.000044( 31) 2 -0.000098( 51) 0 12 O 5 -0.005238( 11) 6 -0.008918( 32) 1 -0.003043( 52) 0 13 H 12 -0.000221( 12) 5 -0.000430( 33) 6 -0.000072( 53) 0 14 H 12 -0.000054( 13) 5 -0.000560( 34) 6 -0.000125( 54) 0 15 H 5 0.000032( 14) 6 0.000082( 35) 1 -0.000030( 55) 0 16 H 4 -0.000051( 15) 3 0.000045( 36) 2 -0.000079( 56) 0 17 H 4 0.000036( 16) 3 -0.000046( 37) 2 -0.000090( 57) 0 18 H 3 0.000022( 17) 2 0.000055( 38) 1 -0.000059( 58) 0 19 H 3 -0.000001( 18) 2 0.000032( 39) 1 -0.000031( 59) 0 20 H 2 -0.000032( 19) 1 -0.000039( 40) 6 -0.000050( 60) 0 21 H 2 -0.000017( 20) 1 -0.000039( 41) 6 0.000058( 61) 0 22 H 1 0.000034( 21) 2 -0.000021( 42) 3 -0.000157( 62) 0 23 H 1 -0.000054( 22) 2 0.000117( 43) 3 -0.000061( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008917844 RMS 0.002298755 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.52D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.68D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 6.50D-09 Maximum DWI energy std dev = 0.000000001 at pt 67 Maximum DWI gradient std dev = 0.002105074 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 2.12343 # 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 -1.485796 -0.601837 -0.183475 2 6 0 -1.504901 -0.605941 1.347549 3 6 0 -0.085716 -0.601702 1.920585 4 6 0 0.737108 0.571885 1.380171 5 6 0 0.576595 0.856588 -0.043263 6 6 0 -0.640212 0.541597 -0.764856 7 6 0 -0.576103 0.597375 -2.292046 8 1 0 -0.143582 -0.325061 -2.681403 9 1 0 -1.582445 0.700120 -2.697138 10 1 0 0.025058 1.437964 -2.639954 11 1 0 -1.122471 1.509316 -0.445843 12 8 0 2.332843 -0.540341 -1.016467 13 1 0 3.088794 -0.577438 -0.414281 14 1 0 2.084442 -1.463468 -1.161932 15 1 0 1.256592 1.568891 -0.497955 16 1 0 0.401333 1.527292 1.833082 17 1 0 1.796244 0.535045 1.642724 18 1 0 0.422776 -1.534194 1.660376 19 1 0 -0.106369 -0.545932 3.009608 20 1 0 -2.054457 0.267503 1.713512 21 1 0 -2.044697 -1.485830 1.702575 22 1 0 -1.076853 -1.545382 -0.557578 23 1 0 -2.497879 -0.518317 -0.582631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531149 0.000000 3 C 2.527310 1.530515 0.000000 4 C 2.960391 2.532774 1.531794 0.000000 5 C 2.529846 2.899306 2.534160 1.460474 0.000000 6 C 1.536378 2.554758 2.970892 2.549328 1.449323 7 C 2.590699 3.944273 4.407326 3.900045 2.540262 8 H 2.849173 4.261988 4.610659 4.251648 2.979049 9 H 2.832478 4.251035 5.025764 4.692677 3.424761 10 H 3.532387 4.734818 4.997102 4.173549 2.717535 11 H 2.158195 2.799432 3.336352 2.769682 1.864122 12 O 3.908921 4.507899 3.805189 3.086631 2.446006 13 H 4.580474 4.920050 3.940774 3.173551 2.916373 14 H 3.800840 4.462761 3.867058 3.524238 2.984574 15 H 3.511645 3.970091 3.516049 2.188890 1.084673 16 H 3.487255 2.901750 2.185747 1.109358 2.000308 17 H 3.924194 3.505216 2.216117 1.091815 2.105584 18 H 2.812779 2.162280 1.093533 2.147764 2.939708 19 H 3.478753 2.173001 1.090645 2.148495 3.428341 20 H 2.162797 1.094918 2.162022 2.827826 3.218030 21 H 2.156618 1.091617 2.160282 3.475137 3.925054 22 H 1.094288 2.166861 2.830932 3.395312 2.961059 23 H 1.091151 2.172390 3.477294 3.937800 3.410817 6 7 8 9 10 6 C 0.000000 7 C 1.529552 0.000000 8 H 2.161224 1.090670 0.000000 9 H 2.155607 1.089670 1.766797 0.000000 10 H 2.182212 1.090424 1.771557 1.769675 0.000000 11 H 1.127307 2.130404 3.053013 2.436124 2.477103 12 O 3.173792 3.373939 2.991828 4.437666 3.446052 13 H 3.909045 4.282249 3.956235 5.353883 4.289749 14 H 3.406126 3.550032 2.927260 4.525929 3.852780 15 H 2.173576 2.742513 3.211695 3.694766 2.474263 16 H 2.967439 4.340139 4.910063 5.014227 4.489723 17 H 3.425318 4.595033 4.816719 5.502471 4.721620 18 H 3.364611 4.600324 4.542445 5.291597 5.242589 19 H 3.964125 5.443834 5.695417 6.024815 5.989212 20 H 2.866623 4.282388 4.828857 4.456881 4.964578 21 H 3.488733 4.738513 4.917406 4.934524 5.629389 22 H 2.142219 2.801881 2.621223 3.142550 3.801428 23 H 2.146520 2.803585 3.159890 2.606481 3.798003 11 12 13 14 15 11 H 0.000000 12 O 4.057820 0.000000 13 H 4.700031 0.967195 0.000000 14 H 4.431085 0.966967 1.533869 0.000000 15 H 2.380380 2.424053 2.823242 3.212693 0.000000 16 H 2.741496 4.015690 4.086928 4.554954 2.483331 17 H 3.718900 2.918165 2.671997 3.455894 2.437738 18 H 4.010848 3.435343 3.511016 3.275906 3.870759 19 H 4.146884 4.707341 4.683275 4.800340 4.316611 20 H 2.659608 5.230086 5.629783 5.328689 4.188943 21 H 3.799618 5.239274 5.626631 5.025504 5.007211 22 H 3.057081 3.584231 4.279026 3.219586 3.891942 23 H 2.453925 4.850213 5.589521 4.714505 4.296470 16 17 18 19 20 16 H 0.000000 17 H 1.722373 0.000000 18 H 3.066429 2.483642 0.000000 19 H 2.437259 2.580081 1.754162 0.000000 20 H 2.762656 3.860634 3.063596 2.477214 0.000000 21 H 3.883169 4.340547 2.468308 2.519694 1.753395 22 H 4.164327 4.174230 2.677374 3.829563 3.065961 23 H 4.292506 4.949876 3.820119 4.315584 2.467065 21 22 23 21 H 0.000000 22 H 2.459382 0.000000 23 H 2.522622 1.753512 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1484690 1.6891792 1.1778221 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.1566882922 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.30D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000029 0.000007 0.000021 Rot= 1.000000 0.000035 0.000034 -0.000072 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7931628. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1598. Iteration 1 A*A^-1 deviation from orthogonality is 1.32D-15 for 1478 125. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1598. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1328 635. Error on total polarization charges = 0.01070 SCF Done: E(RB3LYP) = -350.911535287 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83756635D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000744190 -0.000156387 -0.000226103 2 6 0.000446121 -0.000107627 -0.000229868 3 6 0.000359911 -0.000138181 -0.000012869 4 6 0.000558653 -0.000318288 -0.000103868 5 6 0.001034176 -0.000488361 -0.000263436 6 6 0.000455510 0.000150245 -0.000128108 7 6 0.000949596 -0.000502673 -0.000153610 8 1 0.000171117 -0.000012048 0.000026435 9 1 0.000083580 -0.000145361 -0.000044013 10 1 0.000011976 -0.000000117 -0.000026253 11 1 -0.000003192 -0.000014652 -0.000053234 12 8 -0.004629603 0.001543991 0.001065325 13 1 -0.000255297 0.000200176 0.000025516 14 1 -0.000258370 0.000073047 0.000178348 15 1 0.000049419 0.000013874 0.000014346 16 1 -0.000003250 -0.000020721 -0.000060267 17 1 0.000029276 -0.000004686 0.000055734 18 1 0.000023631 -0.000023507 0.000027324 19 1 0.000016756 0.000012346 -0.000002278 20 1 0.000035326 -0.000005594 -0.000029666 21 1 0.000030406 -0.000006533 -0.000022995 22 1 0.000084320 -0.000009527 -0.000003070 23 1 0.000065750 -0.000039417 -0.000033392 ------------------------------------------------------------------- Cartesian Forces: Max 0.004629603 RMS 0.000654136 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000621( 1) 3 C 2 -0.001442( 2) 1 -0.007958( 23) 4 C 3 -0.001427( 3) 2 -0.009004( 24) 1 -0.001038( 44) 0 5 C 4 0.000484( 4) 3 -0.005179( 25) 2 0.003933( 45) 0 6 C 1 0.000494( 5) 2 -0.002792( 26) 3 0.000782( 46) 0 7 C 6 0.000078( 6) 1 0.001092( 27) 2 -0.003911( 47) 0 8 H 7 0.000054( 7) 6 -0.000106( 28) 1 -0.000308( 48) 0 9 H 7 -0.000089( 8) 6 0.000119( 29) 1 -0.000264( 49) 0 10 H 7 0.000015( 9) 6 0.000045( 30) 1 0.000023( 50) 0 11 H 6 -0.000035( 10) 1 0.000049( 31) 2 -0.000082( 51) 0 12 O 5 -0.005285( 11) 6 -0.008999( 32) 1 -0.003164( 52) 0 13 H 12 -0.000220( 12) 5 -0.000427( 33) 6 -0.000084( 53) 0 14 H 12 -0.000050( 13) 5 -0.000562( 34) 6 -0.000133( 54) 0 15 H 5 0.000033( 14) 6 0.000082( 35) 1 -0.000023( 55) 0 16 H 4 -0.000047( 15) 3 0.000043( 36) 2 -0.000072( 56) 0 17 H 4 0.000036( 16) 3 -0.000046( 37) 2 -0.000089( 57) 0 18 H 3 0.000023( 17) 2 0.000053( 38) 1 -0.000050( 58) 0 19 H 3 -0.000002( 18) 2 0.000034( 39) 1 -0.000024( 59) 0 20 H 2 -0.000032( 19) 1 -0.000042( 40) 6 -0.000053( 60) 0 21 H 2 -0.000017( 20) 1 -0.000038( 41) 6 0.000057( 61) 0 22 H 1 0.000035( 21) 2 -0.000021( 42) 3 -0.000149( 62) 0 23 H 1 -0.000054( 22) 2 0.000117( 43) 3 -0.000056( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009004182 RMS 0.002314375 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 4.69D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.13D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 6.08D-09 Maximum DWI energy std dev = 0.000000001 at pt 16 Maximum DWI gradient std dev = 0.001470403 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 2.19435 # 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 -1.484237 -0.602176 -0.183956 2 6 0 -1.503960 -0.606163 1.347062 3 6 0 -0.084952 -0.601992 1.920544 4 6 0 0.738273 0.571238 1.379968 5 6 0 0.578767 0.855567 -0.043810 6 6 0 -0.639219 0.541867 -0.765134 7 6 0 -0.574129 0.596341 -2.292372 8 1 0 -0.139386 -0.325414 -2.680821 9 1 0 -1.580432 0.696616 -2.698215 10 1 0 0.025408 1.437969 -2.640607 11 1 0 -1.122482 1.508927 -0.447135 12 8 0 2.325531 -0.537911 -1.014776 13 1 0 3.082523 -0.572385 -0.413646 14 1 0 2.077972 -1.461751 -1.157439 15 1 0 1.257826 1.569270 -0.497606 16 1 0 0.401260 1.526816 1.831634 17 1 0 1.796983 0.534936 1.644119 18 1 0 0.423380 -1.534769 1.661008 19 1 0 -0.105936 -0.545664 3.009542 20 1 0 -2.053559 0.267372 1.712759 21 1 0 -2.043938 -1.485982 1.702005 22 1 0 -1.074772 -1.545655 -0.557666 23 1 0 -2.496240 -0.519267 -0.583465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531149 0.000000 3 C 2.527235 1.530517 0.000000 4 C 2.960119 2.532778 1.531794 0.000000 5 C 2.529948 2.899815 2.534500 1.460627 0.000000 6 C 1.536443 2.554824 2.971279 2.549473 1.449898 7 C 2.590397 3.944120 4.407262 3.899886 2.540156 8 H 2.849483 4.262009 4.609991 4.250209 2.977294 9 H 2.831539 4.250570 5.025513 4.692940 3.425386 10 H 3.532188 4.734865 4.997772 4.174257 2.718226 11 H 2.157981 2.799692 3.337417 2.771276 1.866493 12 O 3.899836 4.499771 3.798769 3.079675 2.436337 13 H 4.572629 4.912948 3.934745 3.165507 2.905962 14 H 3.791553 4.453627 3.858939 3.516571 2.976197 15 H 3.511761 3.970236 3.516374 2.188901 1.084631 16 H 3.485729 2.900737 2.185436 1.109373 1.999844 17 H 3.924447 3.505221 2.216009 1.091770 2.106172 18 H 2.812938 2.162293 1.093542 2.147884 2.940111 19 H 3.478697 2.173010 1.090655 2.148411 3.428590 20 H 2.162815 1.094924 2.162032 2.827969 3.218796 21 H 2.156671 1.091624 2.160283 3.475135 3.925469 22 H 1.094292 2.166756 2.830507 3.394524 2.960423 23 H 1.091161 2.172350 3.477243 3.937810 3.411314 6 7 8 9 10 6 C 0.000000 7 C 1.529594 0.000000 8 H 2.161450 1.090654 0.000000 9 H 2.155604 1.089683 1.766766 0.000000 10 H 2.182230 1.090436 1.771524 1.769645 0.000000 11 H 1.126885 2.130353 3.052972 2.436582 2.476693 12 O 3.165120 3.365532 2.982729 4.428834 3.440639 13 H 3.900829 4.273948 3.947375 5.345349 4.283320 14 H 3.398753 3.543650 2.920382 4.518458 3.849830 15 H 2.173916 2.742961 3.210678 3.695932 2.475590 16 H 2.965793 4.338732 4.907678 5.013569 4.488886 17 H 3.426315 4.595857 4.816101 5.503539 4.723646 18 H 3.365665 4.600638 4.542105 5.291235 5.243992 19 H 3.964252 5.443682 5.694722 6.024607 5.989678 20 H 2.866297 4.282290 4.828975 4.456994 4.964292 21 H 3.488866 4.738297 4.917662 4.933610 5.629384 22 H 2.142545 2.801428 2.621397 3.140927 3.801455 23 H 2.146517 2.803472 3.160892 2.605617 3.797540 11 12 13 14 15 11 H 0.000000 12 O 4.049760 0.000000 13 H 4.692019 0.967255 0.000000 14 H 4.424067 0.967016 1.534054 0.000000 15 H 2.381608 2.418195 2.814827 3.208599 0.000000 16 H 2.741331 4.008487 4.078860 4.547247 2.482110 17 H 3.720924 2.915491 2.667053 3.451731 2.438755 18 H 4.012236 3.430995 3.507337 3.269044 3.871818 19 H 4.147689 4.701833 4.678162 4.792953 4.316582 20 H 2.659606 5.221529 5.621933 5.319535 4.188786 21 H 3.799653 5.231826 5.620609 5.016687 5.007445 22 H 3.056954 3.575830 4.272130 3.210383 3.891964 23 H 2.453440 4.841059 5.581600 4.705437 4.296786 16 17 18 19 20 16 H 0.000000 17 H 1.722507 0.000000 18 H 3.066416 2.484099 0.000000 19 H 2.437189 2.579375 1.754151 0.000000 20 H 2.761606 3.860437 3.063596 2.477077 0.000000 21 H 3.882364 4.340523 2.468141 2.519862 1.753414 22 H 4.162632 4.174170 2.677142 3.829307 3.065929 23 H 4.291231 4.950277 3.820090 4.315548 2.467268 21 22 23 21 H 0.000000 22 H 2.459463 0.000000 23 H 2.522398 1.753486 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531349 1.6917578 1.1798915 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.3432970333 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.30D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000029 0.000011 0.000020 Rot= 1.000000 0.000033 0.000033 -0.000070 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7921875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1590. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1620 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1609. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1604 672. Error on total polarization charges = 0.01070 SCF Done: E(RB3LYP) = -350.911641272 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83844916D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000747304 -0.000166825 -0.000232834 2 6 0.000453293 -0.000105536 -0.000236283 3 6 0.000369821 -0.000139110 -0.000026062 4 6 0.000553482 -0.000294452 -0.000085230 5 6 0.001050026 -0.000492675 -0.000267310 6 6 0.000490267 0.000112493 -0.000138365 7 6 0.000936578 -0.000487171 -0.000159982 8 1 0.000162022 -0.000009938 0.000021076 9 1 0.000083421 -0.000136840 -0.000040624 10 1 0.000014406 -0.000002115 -0.000025676 11 1 0.000002400 -0.000016917 -0.000050510 12 8 -0.004678576 0.001540670 0.001093709 13 1 -0.000257736 0.000205792 0.000018846 14 1 -0.000256431 0.000075454 0.000185301 15 1 0.000046519 0.000017214 0.000016309 16 1 -0.000001866 -0.000021256 -0.000056697 17 1 0.000029067 -0.000005913 0.000054755 18 1 0.000024950 -0.000022461 0.000023236 19 1 0.000018006 0.000009217 -0.000003293 20 1 0.000036635 -0.000004701 -0.000030831 21 1 0.000030452 -0.000005665 -0.000022720 22 1 0.000079755 -0.000011953 -0.000003110 23 1 0.000066204 -0.000037310 -0.000033706 ------------------------------------------------------------------- Cartesian Forces: Max 0.004678576 RMS 0.000660043 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000599( 1) 3 C 2 -0.001459( 2) 1 -0.007942( 23) 4 C 3 -0.001440( 3) 2 -0.009118( 24) 1 -0.000810( 44) 0 5 C 4 0.000466( 4) 3 -0.005223( 25) 2 0.004037( 45) 0 6 C 1 0.000500( 5) 2 -0.002713( 26) 3 0.001024( 46) 0 7 C 6 0.000089( 6) 1 0.001104( 27) 2 -0.003799( 47) 0 8 H 7 0.000051( 7) 6 -0.000092( 28) 1 -0.000293( 48) 0 9 H 7 -0.000088( 8) 6 0.000114( 29) 1 -0.000247( 49) 0 10 H 7 0.000015( 9) 6 0.000043( 30) 1 0.000029( 50) 0 11 H 6 -0.000037( 10) 1 0.000053( 31) 2 -0.000069( 51) 0 12 O 5 -0.005334( 11) 6 -0.009060( 32) 1 -0.003294( 52) 0 13 H 12 -0.000226( 12) 5 -0.000426( 33) 6 -0.000094( 53) 0 14 H 12 -0.000055( 13) 5 -0.000563( 34) 6 -0.000143( 54) 0 15 H 5 0.000033( 14) 6 0.000082( 35) 1 -0.000015( 55) 0 16 H 4 -0.000046( 15) 3 0.000041( 36) 2 -0.000065( 56) 0 17 H 4 0.000036( 16) 3 -0.000047( 37) 2 -0.000087( 57) 0 18 H 3 0.000024( 17) 2 0.000052( 38) 1 -0.000042( 58) 0 19 H 3 -0.000003( 18) 2 0.000037( 39) 1 -0.000018( 59) 0 20 H 2 -0.000032( 19) 1 -0.000044( 40) 6 -0.000056( 60) 0 21 H 2 -0.000018( 20) 1 -0.000037( 41) 6 0.000056( 61) 0 22 H 1 0.000036( 21) 2 -0.000021( 42) 3 -0.000139( 62) 0 23 H 1 -0.000054( 22) 2 0.000118( 43) 3 -0.000051( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009118001 RMS 0.002329222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.95D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.63D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 4.73D-09 Maximum DWI energy std dev = 0.000000003 at pt 71 Maximum DWI gradient std dev = 0.002965938 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 2.26526 # 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 -1.482684 -0.602531 -0.184446 2 6 0 -1.503011 -0.606380 1.346565 3 6 0 -0.084175 -0.602282 1.920477 4 6 0 0.739421 0.570638 1.379800 5 6 0 0.580956 0.854540 -0.044363 6 6 0 -0.638164 0.542061 -0.765432 7 6 0 -0.572198 0.595349 -2.292708 8 1 0 -0.135428 -0.325751 -2.680376 9 1 0 -1.578468 0.693354 -2.699214 10 1 0 0.025824 1.437942 -2.641246 11 1 0 -1.122356 1.508488 -0.448351 12 8 0 2.318196 -0.535496 -1.013055 13 1 0 3.076311 -0.567208 -0.413098 14 1 0 2.071569 -1.460080 -1.152803 15 1 0 1.259007 1.569727 -0.497232 16 1 0 0.401220 1.526353 1.830283 17 1 0 1.797718 0.534800 1.645490 18 1 0 0.424010 -1.535317 1.661540 19 1 0 -0.105476 -0.545473 3.009453 20 1 0 -2.052636 0.267263 1.711986 21 1 0 -2.043184 -1.486113 1.701445 22 1 0 -1.072803 -1.545988 -0.557761 23 1 0 -2.494607 -0.520151 -0.584297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531150 0.000000 3 C 2.527158 1.530519 0.000000 4 C 2.959889 2.532781 1.531791 0.000000 5 C 2.530077 2.900325 2.534822 1.460805 0.000000 6 C 1.536505 2.554879 2.971620 2.549623 1.450461 7 C 2.590110 3.943966 4.407200 3.899778 2.540078 8 H 2.849803 4.262076 4.609441 4.248988 2.975711 9 H 2.830645 4.250097 5.025249 4.693189 3.425978 10 H 3.531996 4.734894 4.998392 4.174954 2.718884 11 H 2.157750 2.799873 3.338341 2.772709 1.868724 12 O 3.890730 4.491598 3.792288 3.072754 2.426637 13 H 4.564862 4.905929 3.928800 3.157567 2.895536 14 H 3.782305 4.444465 3.850727 3.508919 2.967833 15 H 3.511896 3.970362 3.516686 2.188926 1.084591 16 H 3.484303 2.899763 2.185138 1.109372 1.999483 17 H 3.924694 3.505205 2.215873 1.091727 2.106738 18 H 2.813047 2.162300 1.093551 2.148001 2.940434 19 H 3.478641 2.173019 1.090665 2.148331 3.428851 20 H 2.162831 1.094931 2.162040 2.828068 3.219543 21 H 2.156725 1.091631 2.160289 3.475137 3.925890 22 H 1.094293 2.166655 2.830128 3.393877 2.959903 23 H 1.091172 2.172309 3.477186 3.937821 3.411802 6 7 8 9 10 6 C 0.000000 7 C 1.529628 0.000000 8 H 2.161678 1.090633 0.000000 9 H 2.155591 1.089693 1.766718 0.000000 10 H 2.182238 1.090446 1.771481 1.769611 0.000000 11 H 1.126483 2.130293 3.052933 2.436979 2.476304 12 O 3.156344 3.357186 2.973924 4.420089 3.435175 13 H 3.892550 4.265688 3.938796 5.336882 4.276767 14 H 3.391354 3.537468 2.913935 4.511257 3.846955 15 H 2.174232 2.743439 3.209891 3.697028 2.476873 16 H 2.964267 4.337437 4.905540 5.012922 4.488129 17 H 3.427261 4.596691 4.815675 5.504564 4.725609 18 H 3.366586 4.600896 4.541834 5.290847 5.245263 19 H 3.964371 5.443548 5.694149 6.024390 5.990123 20 H 2.865980 4.282161 4.829099 4.457025 4.963981 21 H 3.488990 4.738095 4.917961 4.932732 5.629375 22 H 2.142892 2.801066 2.621669 3.139454 3.801543 23 H 2.146505 2.803330 3.161814 2.604760 3.797070 11 12 13 14 15 11 H 0.000000 12 O 4.041554 0.000000 13 H 4.683862 0.967312 0.000000 14 H 4.416992 0.967063 1.534239 0.000000 15 H 2.382652 2.412451 2.806451 3.204647 0.000000 16 H 2.741126 4.001323 4.070856 4.539565 2.480928 17 H 3.722778 2.912781 2.662144 3.447462 2.439784 18 H 4.013433 3.426520 3.503721 3.262000 3.872831 19 H 4.148399 4.696260 4.673125 4.785438 4.316565 20 H 2.659533 5.212911 5.614127 5.310348 4.188560 21 H 3.799630 5.224349 5.614705 5.007855 5.007675 22 H 3.056837 3.567529 4.265453 3.201333 3.892131 23 H 2.452943 4.831888 5.573747 4.696449 4.297067 16 17 18 19 20 16 H 0.000000 17 H 1.722652 0.000000 18 H 3.066401 2.484495 0.000000 19 H 2.437139 2.578669 1.754143 0.000000 20 H 2.760563 3.860210 3.063595 2.476973 0.000000 21 H 3.881580 4.340478 2.468007 2.520000 1.753434 22 H 4.161102 4.174193 2.676912 3.829068 3.065893 23 H 4.290010 4.950649 3.820036 4.315510 2.467443 21 22 23 21 H 0.000000 22 H 2.459519 0.000000 23 H 2.522199 1.753446 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1578210 1.6943333 1.1819656 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.5309236419 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.30D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000029 0.000015 0.000021 Rot= 1.000000 0.000030 0.000032 -0.000068 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7902387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 302. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1612 158. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 302. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1602 1331. Error on total polarization charges = 0.01069 SCF Done: E(RB3LYP) = -350.911748084 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83922580D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000749637 -0.000175033 -0.000239119 2 6 0.000460428 -0.000103629 -0.000242278 3 6 0.000379403 -0.000140821 -0.000038743 4 6 0.000551383 -0.000277260 -0.000071568 5 6 0.001068003 -0.000501303 -0.000272530 6 6 0.000521626 0.000080257 -0.000147501 7 6 0.000923188 -0.000470355 -0.000165261 8 1 0.000154949 -0.000010746 0.000015588 9 1 0.000080987 -0.000128076 -0.000038352 10 1 0.000017524 -0.000002929 -0.000025375 11 1 0.000007254 -0.000018901 -0.000048134 12 8 -0.004729394 0.001542419 0.001123033 13 1 -0.000258817 0.000212604 0.000014903 14 1 -0.000256090 0.000075106 0.000193388 15 1 0.000044788 0.000019754 0.000017322 16 1 -0.000000786 -0.000020685 -0.000053623 17 1 0.000029566 -0.000006937 0.000054476 18 1 0.000026068 -0.000021694 0.000019652 19 1 0.000019206 0.000006374 -0.000004121 20 1 0.000037892 -0.000003922 -0.000031783 21 1 0.000030535 -0.000004905 -0.000022537 22 1 0.000076317 -0.000014287 -0.000003554 23 1 0.000066331 -0.000035030 -0.000033883 ------------------------------------------------------------------- Cartesian Forces: Max 0.004729394 RMS 0.000666587 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000574( 1) 3 C 2 -0.001477( 2) 1 -0.007928( 23) 4 C 3 -0.001455( 3) 2 -0.009234( 24) 1 -0.000567( 44) 0 5 C 4 0.000443( 4) 3 -0.005262( 25) 2 0.004161( 45) 0 6 C 1 0.000507( 5) 2 -0.002619( 26) 3 0.001279( 46) 0 7 C 6 0.000101( 6) 1 0.001115( 27) 2 -0.003691( 47) 0 8 H 7 0.000052( 7) 6 -0.000080( 28) 1 -0.000279( 48) 0 9 H 7 -0.000085( 8) 6 0.000109( 29) 1 -0.000230( 49) 0 10 H 7 0.000016( 9) 6 0.000041( 30) 1 0.000034( 50) 0 11 H 6 -0.000038( 10) 1 0.000056( 31) 2 -0.000057( 51) 0 12 O 5 -0.005390( 11) 6 -0.009103( 32) 1 -0.003434( 52) 0 13 H 12 -0.000230( 12) 5 -0.000429( 33) 6 -0.000106( 53) 0 14 H 12 -0.000057( 13) 5 -0.000566( 34) 6 -0.000156( 54) 0 15 H 5 0.000033( 14) 6 0.000082( 35) 1 -0.000009( 55) 0 16 H 4 -0.000044( 15) 3 0.000039( 36) 2 -0.000060( 56) 0 17 H 4 0.000036( 16) 3 -0.000049( 37) 2 -0.000085( 57) 0 18 H 3 0.000025( 17) 2 0.000051( 38) 1 -0.000035( 58) 0 19 H 3 -0.000004( 18) 2 0.000039( 39) 1 -0.000012( 59) 0 20 H 2 -0.000033( 19) 1 -0.000046( 40) 6 -0.000059( 60) 0 21 H 2 -0.000019( 20) 1 -0.000036( 41) 6 0.000056( 61) 0 22 H 1 0.000037( 21) 2 -0.000021( 42) 3 -0.000131( 62) 0 23 H 1 -0.000054( 22) 2 0.000118( 43) 3 -0.000047( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009233655 RMS 0.002345010 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.45D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.30D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.89D-09 Maximum DWI energy std dev = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.003154412 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 2.33618 # 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 -1.481142 -0.602898 -0.184944 2 6 0 -1.502056 -0.606591 1.346061 3 6 0 -0.083385 -0.602574 1.920384 4 6 0 0.740559 0.570074 1.379658 5 6 0 0.583165 0.853500 -0.044923 6 6 0 -0.637058 0.542191 -0.765745 7 6 0 -0.570313 0.594400 -2.293052 8 1 0 -0.131690 -0.326075 -2.680055 9 1 0 -1.576557 0.690326 -2.700144 10 1 0 0.026304 1.437886 -2.641870 11 1 0 -1.122116 1.508009 -0.449500 12 8 0 2.310845 -0.533097 -1.011304 13 1 0 3.070152 -0.561901 -0.412615 14 1 0 2.065221 -1.458456 -1.147994 15 1 0 1.260147 1.570239 -0.496843 16 1 0 0.401208 1.525901 1.829005 17 1 0 1.798452 0.534638 1.646844 18 1 0 0.424660 -1.535846 1.661984 19 1 0 -0.104991 -0.545350 3.009343 20 1 0 -2.051690 0.267173 1.711198 21 1 0 -2.042434 -1.486225 1.700894 22 1 0 -1.070935 -1.546368 -0.557865 23 1 0 -2.492983 -0.520973 -0.585125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531152 0.000000 3 C 2.527080 1.530520 0.000000 4 C 2.959695 2.532783 1.531787 0.000000 5 C 2.530230 2.900836 2.535128 1.461005 0.000000 6 C 1.536566 2.554925 2.971924 2.549776 1.451014 7 C 2.589837 3.943814 4.407141 3.899715 2.540025 8 H 2.850128 4.262183 4.608994 4.247961 2.974279 9 H 2.829799 4.249626 5.024981 4.693428 3.426547 10 H 3.531810 4.734909 4.998967 4.175637 2.719510 11 H 2.157502 2.799987 3.339143 2.774004 1.870842 12 O 3.881612 4.483390 3.785758 3.065858 2.416904 13 H 4.557169 4.898982 3.922924 3.149700 2.885075 14 H 3.773080 4.435251 3.842393 3.501241 2.959458 15 H 3.512046 3.970472 3.516985 2.188963 1.084551 16 H 3.482961 2.898823 2.184854 1.109359 1.999210 17 H 3.924942 3.505171 2.215713 1.091687 2.107290 18 H 2.813115 2.162303 1.093561 2.148115 2.940685 19 H 3.478588 2.173028 1.090676 2.148255 3.429123 20 H 2.162846 1.094937 2.162047 2.828130 3.220280 21 H 2.156781 1.091637 2.160299 3.475141 3.926317 22 H 1.094293 2.166559 2.829792 3.393351 2.959480 23 H 1.091183 2.172267 3.477125 3.937835 3.412284 6 7 8 9 10 6 C 0.000000 7 C 1.529657 0.000000 8 H 2.161913 1.090613 0.000000 9 H 2.155575 1.089703 1.766668 0.000000 10 H 2.182239 1.090456 1.771435 1.769577 0.000000 11 H 1.126097 2.130224 3.052898 2.437318 2.475939 12 O 3.147488 3.348911 2.965395 4.411445 3.429672 13 H 3.884215 4.257471 3.930482 5.328486 4.270098 14 H 3.383935 3.531489 2.907905 4.504329 3.844170 15 H 2.174530 2.743941 3.209304 3.698063 2.478110 16 H 2.962838 4.336231 4.903613 5.012278 4.487430 17 H 3.428170 4.597543 4.815426 5.505563 4.727518 18 H 3.367395 4.601112 4.541627 5.290451 5.246421 19 H 3.964484 5.443432 5.693685 6.024172 5.990549 20 H 2.865669 4.282006 4.829228 4.456988 4.963651 21 H 3.489106 4.737906 4.918293 4.931892 5.629361 22 H 2.143255 2.800783 2.622019 3.138122 3.801681 23 H 2.146485 2.803166 3.162661 2.603919 3.796596 11 12 13 14 15 11 H 0.000000 12 O 4.033232 0.000000 13 H 4.675575 0.967370 0.000000 14 H 4.409867 0.967111 1.534432 0.000000 15 H 2.383546 2.406795 2.798077 3.200802 0.000000 16 H 2.740880 3.994188 4.062885 4.531870 2.479780 17 H 3.724490 2.910044 2.657252 3.443067 2.440826 18 H 4.014465 3.421939 3.500165 3.254752 3.873801 19 H 4.149027 4.690631 4.668148 4.777765 4.316557 20 H 2.659397 5.204245 5.606355 5.301107 4.188280 21 H 3.799555 5.216849 5.608906 4.998976 5.007900 22 H 3.056727 3.559321 4.258976 3.192406 3.892416 23 H 2.452435 4.822712 5.565960 4.687528 4.297319 16 17 18 19 20 16 H 0.000000 17 H 1.722810 0.000000 18 H 3.066388 2.484841 0.000000 19 H 2.437112 2.577960 1.754135 0.000000 20 H 2.759526 3.859958 3.063594 2.476896 0.000000 21 H 3.880812 4.340416 2.467899 2.520113 1.753453 22 H 4.159710 4.174291 2.676686 3.828846 3.065854 23 H 4.288829 4.951001 3.819961 4.315472 2.467592 21 22 23 21 H 0.000000 22 H 2.459557 0.000000 23 H 2.522021 1.753397 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1625240 1.6969063 1.1840416 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.7193878618 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.30D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000028 0.000020 0.000022 Rot= 1.000000 0.000028 0.000031 -0.000066 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7882923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1618. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 881 335. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1618. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1619 169. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -350.911855867 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83990319D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000751130 -0.000181068 -0.000245027 2 6 0.000467520 -0.000101932 -0.000247993 3 6 0.000388807 -0.000143269 -0.000050779 4 6 0.000552275 -0.000264573 -0.000061001 5 6 0.001089180 -0.000514284 -0.000280318 6 6 0.000549010 0.000053435 -0.000155993 7 6 0.000910046 -0.000453789 -0.000170735 8 1 0.000148468 -0.000011454 0.000010532 9 1 0.000078758 -0.000119769 -0.000036361 10 1 0.000020458 -0.000003651 -0.000025130 11 1 0.000011571 -0.000020620 -0.000045973 12 8 -0.004781283 0.001546256 0.001154189 13 1 -0.000260681 0.000220155 0.000011744 14 1 -0.000255780 0.000075020 0.000203092 15 1 0.000043458 0.000021889 0.000018141 16 1 0.000000292 -0.000020344 -0.000051329 17 1 0.000030106 -0.000008078 0.000054395 18 1 0.000026975 -0.000021169 0.000016549 19 1 0.000020372 0.000003837 -0.000004934 20 1 0.000039119 -0.000003230 -0.000032602 21 1 0.000030659 -0.000004229 -0.000022429 22 1 0.000073119 -0.000016286 -0.000004046 23 1 0.000066423 -0.000032847 -0.000033991 ------------------------------------------------------------------- Cartesian Forces: Max 0.004781283 RMS 0.000673624 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000546( 1) 3 C 2 -0.001494( 2) 1 -0.007914( 23) 4 C 3 -0.001470( 3) 2 -0.009348( 24) 1 -0.000312( 44) 0 5 C 4 0.000417( 4) 3 -0.005297( 25) 2 0.004298( 45) 0 6 C 1 0.000515( 5) 2 -0.002514( 26) 3 0.001543( 46) 0 7 C 6 0.000113( 6) 1 0.001127( 27) 2 -0.003589( 47) 0 8 H 7 0.000053( 7) 6 -0.000070( 28) 1 -0.000266( 48) 0 9 H 7 -0.000083( 8) 6 0.000105( 29) 1 -0.000215( 49) 0 10 H 7 0.000017( 9) 6 0.000039( 30) 1 0.000039( 50) 0 11 H 6 -0.000040( 10) 1 0.000058( 31) 2 -0.000047( 51) 0 12 O 5 -0.005449( 11) 6 -0.009131( 32) 1 -0.003582( 52) 0 13 H 12 -0.000234( 12) 5 -0.000435( 33) 6 -0.000116( 53) 0 14 H 12 -0.000059( 13) 5 -0.000571( 34) 6 -0.000171( 54) 0 15 H 5 0.000033( 14) 6 0.000082( 35) 1 -0.000004( 55) 0 16 H 4 -0.000043( 15) 3 0.000038( 36) 2 -0.000056( 56) 0 17 H 4 0.000037( 16) 3 -0.000051( 37) 2 -0.000084( 57) 0 18 H 3 0.000026( 17) 2 0.000049( 38) 1 -0.000029( 58) 0 19 H 3 -0.000005( 18) 2 0.000042( 39) 1 -0.000007( 59) 0 20 H 2 -0.000033( 19) 1 -0.000047( 40) 6 -0.000062( 60) 0 21 H 2 -0.000019( 20) 1 -0.000035( 41) 6 0.000055( 61) 0 22 H 1 0.000038( 21) 2 -0.000021( 42) 3 -0.000124( 62) 0 23 H 1 -0.000054( 22) 2 0.000118( 43) 3 -0.000043( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009347707 RMS 0.002361666 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.27D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.18D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.18D-09 Maximum DWI energy std dev = 0.000000005 at pt 70 Maximum DWI gradient std dev = 0.003461448 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 2.40710 # 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 -1.479613 -0.603271 -0.185449 2 6 0 -1.501097 -0.606797 1.345550 3 6 0 -0.082584 -0.602869 1.920269 4 6 0 0.741690 0.569537 1.379536 5 6 0 0.585398 0.852441 -0.045496 6 6 0 -0.635912 0.542270 -0.766071 7 6 0 -0.568472 0.593493 -2.293406 8 1 0 -0.128154 -0.326387 -2.679846 9 1 0 -1.574698 0.687519 -2.701015 10 1 0 0.026840 1.437808 -2.642480 11 1 0 -1.121777 1.507495 -0.450588 12 8 0 2.303488 -0.530714 -1.009523 13 1 0 3.064036 -0.556452 -0.412177 14 1 0 2.058930 -1.456878 -1.142989 15 1 0 1.261253 1.570795 -0.496442 16 1 0 0.401224 1.525456 1.827785 17 1 0 1.799187 0.534447 1.648182 18 1 0 0.425325 -1.536360 1.662352 19 1 0 -0.104484 -0.545286 3.009214 20 1 0 -2.050725 0.267100 1.710399 21 1 0 -2.041688 -1.486321 1.700351 22 1 0 -1.069163 -1.546787 -0.557981 23 1 0 -2.491374 -0.521734 -0.585944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531154 0.000000 3 C 2.527002 1.530522 0.000000 4 C 2.959534 2.532786 1.531781 0.000000 5 C 2.530406 2.901352 2.535421 1.461225 0.000000 6 C 1.536625 2.554965 2.972195 2.549934 1.451562 7 C 2.589576 3.943664 4.407089 3.899693 2.539994 8 H 2.850460 4.262325 4.608642 4.247104 2.972977 9 H 2.829001 4.249159 5.024716 4.693662 3.427097 10 H 3.531630 4.734912 4.999502 4.176305 2.720105 11 H 2.157239 2.800040 3.339838 2.775180 1.872869 12 O 3.872495 4.475156 3.779183 3.058982 2.407135 13 H 4.549543 4.892093 3.917101 3.141875 2.874558 14 H 3.763883 4.425976 3.833923 3.493511 2.951058 15 H 3.512211 3.970569 3.517273 2.189009 1.084512 16 H 3.481685 2.897909 2.184579 1.109335 1.999012 17 H 3.925192 3.505125 2.215532 1.091651 2.107831 18 H 2.813150 2.162302 1.093571 2.148225 2.940874 19 H 3.478536 2.173037 1.090686 2.148183 3.429407 20 H 2.162858 1.094944 2.162053 2.828165 3.221015 21 H 2.156837 1.091643 2.160311 3.475149 3.926750 22 H 1.094291 2.166467 2.829496 3.392932 2.959140 23 H 1.091194 2.172223 3.477062 3.937853 3.412765 6 7 8 9 10 6 C 0.000000 7 C 1.529681 0.000000 8 H 2.162156 1.090594 0.000000 9 H 2.155556 1.089714 1.766618 0.000000 10 H 2.182233 1.090466 1.771385 1.769544 0.000000 11 H 1.125724 2.130147 3.052868 2.437606 2.475595 12 O 3.138572 3.340711 2.957129 4.402904 3.424143 13 H 3.875829 4.249296 3.922414 5.320159 4.263319 14 H 3.376512 3.525723 2.902288 4.497681 3.841493 15 H 2.174810 2.744466 3.208895 3.699045 2.479302 16 H 2.961485 4.335099 4.901867 5.011629 4.486771 17 H 3.429051 4.598414 4.815341 5.506545 4.729382 18 H 3.368110 4.601296 4.541482 5.290056 5.247480 19 H 3.964590 5.443334 5.693319 6.023956 5.990956 20 H 2.865366 4.281830 4.829364 4.456897 4.963305 21 H 3.489216 4.737730 4.918657 4.931093 5.629345 22 H 2.143634 2.800570 2.622439 3.136923 3.801864 23 H 2.146459 2.802982 3.163446 2.603096 3.796123 11 12 13 14 15 11 H 0.000000 12 O 4.024816 0.000000 13 H 4.667160 0.967429 0.000000 14 H 4.402707 0.967162 1.534631 0.000000 15 H 2.384312 2.401217 2.789678 3.197048 0.000000 16 H 2.740590 3.987073 4.054915 4.524136 2.478656 17 H 3.726082 2.907281 2.652354 3.438529 2.441885 18 H 4.015357 3.417270 3.496668 3.247295 3.874736 19 H 4.149581 4.684953 4.663214 4.769922 4.316557 20 H 2.659208 5.195542 5.598603 5.291805 4.187955 21 H 3.799435 5.209333 5.603200 4.990042 5.008121 22 H 3.056623 3.551207 4.252689 3.183597 3.892807 23 H 2.451915 4.813543 5.558235 4.678681 4.297546 16 17 18 19 20 16 H 0.000000 17 H 1.722979 0.000000 18 H 3.066376 2.485144 0.000000 19 H 2.437106 2.577246 1.754127 0.000000 20 H 2.758495 3.859685 3.063592 2.476842 0.000000 21 H 3.880059 4.340340 2.467812 2.520204 1.753473 22 H 4.158436 4.174461 2.676468 3.828641 3.065811 23 H 4.287679 4.951338 3.819873 4.315433 2.467717 21 22 23 21 H 0.000000 22 H 2.459578 0.000000 23 H 2.521863 1.753339 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1672409 1.6994779 1.1861164 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.9085800156 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.30D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000027 0.000024 0.000024 Rot= 1.000000 0.000025 0.000030 -0.000064 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7853772. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 303. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1260 635. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 303. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1483 302. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -350.911964755 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.84048551D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.00D-01 1.03D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 7.25D-03 1.16D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 9.11D-05 1.43D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.79D-07 6.54D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.96D-10 1.85D-06. 36 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.41D-13 4.68D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.02D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 368 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000751910 -0.000185048 -0.000250693 2 6 0.000474470 -0.000100228 -0.000253400 3 6 0.000398029 -0.000146444 -0.000062220 4 6 0.000555854 -0.000256029 -0.000053177 5 6 0.001113120 -0.000531138 -0.000290450 6 6 0.000572799 0.000031296 -0.000163933 7 6 0.000897535 -0.000437715 -0.000176373 8 1 0.000142885 -0.000012132 0.000006010 9 1 0.000076759 -0.000112079 -0.000034645 10 1 0.000023096 -0.000004221 -0.000024916 11 1 0.000015431 -0.000022071 -0.000044029 12 8 -0.004834535 0.001551986 0.001187424 13 1 -0.000263034 0.000228332 0.000009063 14 1 -0.000255947 0.000075552 0.000214018 15 1 0.000042810 0.000023633 0.000018579 16 1 0.000001402 -0.000020230 -0.000049702 17 1 0.000030684 -0.000009313 0.000054522 18 1 0.000027675 -0.000020921 0.000013900 19 1 0.000021490 0.000001592 -0.000005733 20 1 0.000040324 -0.000002595 -0.000033278 21 1 0.000030802 -0.000003606 -0.000022381 22 1 0.000070020 -0.000017936 -0.000004568 23 1 0.000066420 -0.000030684 -0.000034018 ------------------------------------------------------------------- Cartesian Forces: Max 0.004834535 RMS 0.000681154 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000517( 1) 3 C 2 -0.001510( 2) 1 -0.007903( 23) 4 C 3 -0.001487( 3) 2 -0.009460( 24) 1 -0.000051( 44) 0 5 C 4 0.000388( 4) 3 -0.005330( 25) 2 0.004447( 45) 0 6 C 1 0.000526( 5) 2 -0.002402( 26) 3 0.001811( 46) 0 7 C 6 0.000124( 6) 1 0.001140( 27) 2 -0.003493( 47) 0 8 H 7 0.000053( 7) 6 -0.000060( 28) 1 -0.000255( 48) 0 9 H 7 -0.000080( 8) 6 0.000102( 29) 1 -0.000200( 49) 0 10 H 7 0.000018( 9) 6 0.000037( 30) 1 0.000044( 50) 0 11 H 6 -0.000041( 10) 1 0.000061( 31) 2 -0.000037( 51) 0 12 O 5 -0.005514( 11) 6 -0.009146( 32) 1 -0.003736( 52) 0 13 H 12 -0.000238( 12) 5 -0.000441( 33) 6 -0.000128( 53) 0 14 H 12 -0.000062( 13) 5 -0.000577( 34) 6 -0.000187( 54) 0 15 H 5 0.000034( 14) 6 0.000082( 35) 1 -0.000001( 55) 0 16 H 4 -0.000043( 15) 3 0.000038( 36) 2 -0.000052( 56) 0 17 H 4 0.000038( 16) 3 -0.000053( 37) 2 -0.000083( 57) 0 18 H 3 0.000027( 17) 2 0.000048( 38) 1 -0.000024( 58) 0 19 H 3 -0.000006( 18) 2 0.000044( 39) 1 -0.000003( 59) 0 20 H 2 -0.000033( 19) 1 -0.000049( 40) 6 -0.000064( 60) 0 21 H 2 -0.000020( 20) 1 -0.000035( 41) 6 0.000055( 61) 0 22 H 1 0.000039( 21) 2 -0.000020( 42) 3 -0.000117( 62) 0 23 H 1 -0.000053( 22) 2 0.000118( 43) 3 -0.000039( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009460012 RMS 0.002379660 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.06D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.04D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.85D-09 Maximum DWI energy std dev = 0.000000005 at pt 66 Maximum DWI gradient std dev = 0.002773631 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 2.47802 # 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 -1.478101 -0.603646 -0.185959 2 6 0 -1.500134 -0.606997 1.345035 3 6 0 -0.081773 -0.603167 1.920133 4 6 0 0.742817 0.569020 1.379431 5 6 0 0.587659 0.851354 -0.046087 6 6 0 -0.634735 0.542309 -0.766410 7 6 0 -0.566676 0.592627 -2.293768 8 1 0 -0.124796 -0.326684 -2.679739 9 1 0 -1.572890 0.684912 -2.701834 10 1 0 0.027423 1.437713 -2.643077 11 1 0 -1.121354 1.506955 -0.451618 12 8 0 2.296131 -0.528344 -1.007711 13 1 0 3.057958 -0.550856 -0.411784 14 1 0 2.052695 -1.455335 -1.137765 15 1 0 1.262329 1.571389 -0.496032 16 1 0 0.401268 1.525012 1.826611 17 1 0 1.799927 0.534219 1.649505 18 1 0 0.425999 -1.536864 1.662655 19 1 0 -0.103956 -0.545273 3.009067 20 1 0 -2.049742 0.267042 1.709596 21 1 0 -2.040947 -1.486402 1.699815 22 1 0 -1.067494 -1.547241 -0.558106 23 1 0 -2.489783 -0.522434 -0.586753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531156 0.000000 3 C 2.526926 1.530523 0.000000 4 C 2.959404 2.532791 1.531774 0.000000 5 C 2.530603 2.901876 2.535703 1.461467 0.000000 6 C 1.536685 2.554999 2.972440 2.550097 1.452109 7 C 2.589328 3.943518 4.407042 3.899708 2.539980 8 H 2.850803 4.262503 4.608374 4.246398 2.971782 9 H 2.828249 4.248703 5.024457 4.693896 3.427633 10 H 3.531455 4.734903 5.000000 4.176958 2.720668 11 H 2.156960 2.800041 3.340441 2.776256 1.874831 12 O 3.863389 4.466904 3.772572 3.052120 2.397324 13 H 4.541984 4.885261 3.911328 3.134079 2.863967 14 H 3.754708 4.416625 3.825296 3.485695 2.942602 15 H 3.512389 3.970655 3.517550 2.189063 1.084473 16 H 3.480467 2.897017 2.184312 1.109300 1.998889 17 H 3.925447 3.505065 2.215329 1.091619 2.108364 18 H 2.813160 2.162296 1.093581 2.148334 2.941007 19 H 3.478487 2.173045 1.090697 2.148112 3.429703 20 H 2.162869 1.094951 2.162057 2.828177 3.221758 21 H 2.156895 1.091650 2.160325 3.475161 3.927192 22 H 1.094287 2.166375 2.829239 3.392615 2.958877 23 H 1.091206 2.172179 3.476997 3.937874 3.413248 6 7 8 9 10 6 C 0.000000 7 C 1.529701 0.000000 8 H 2.162409 1.090580 0.000000 9 H 2.155537 1.089726 1.766577 0.000000 10 H 2.182219 1.090478 1.771331 1.769510 0.000000 11 H 1.125360 2.130066 3.052848 2.437850 2.475273 12 O 3.129616 3.332594 2.949107 4.394471 3.418601 13 H 3.867396 4.241154 3.914561 5.311893 4.256432 14 H 3.369090 3.520170 2.897068 4.491308 3.838935 15 H 2.175077 2.745012 3.208640 3.699983 2.480456 16 H 2.960197 4.334027 4.900277 5.010977 4.486144 17 H 3.429911 4.599307 4.815398 5.507518 4.731208 18 H 3.368750 4.601459 4.541398 5.289671 5.248457 19 H 3.964692 5.443251 5.693041 6.023746 5.991345 20 H 2.865069 4.281637 4.829512 4.456761 4.962947 21 H 3.489321 4.737566 4.919051 4.930334 5.629326 22 H 2.144036 2.800424 2.622930 3.135842 3.802091 23 H 2.146429 2.802785 3.164186 2.602297 3.795652 11 12 13 14 15 11 H 0.000000 12 O 4.016327 0.000000 13 H 4.658629 0.967479 0.000000 14 H 4.395515 0.967207 1.534824 0.000000 15 H 2.384967 2.395713 2.781242 3.193362 0.000000 16 H 2.740262 3.979970 4.046931 4.516327 2.477549 17 H 3.727575 2.904489 2.647441 3.433816 2.442962 18 H 4.016128 3.412530 3.493239 3.239621 3.875644 19 H 4.150069 4.679231 4.658321 4.761888 4.316562 20 H 2.658972 5.186811 5.590869 5.282428 4.187592 21 H 3.799276 5.201808 5.597582 4.981037 5.008339 22 H 3.056526 3.543201 4.246593 3.174907 3.893300 23 H 2.451383 4.804395 5.550572 4.669907 4.297752 16 17 18 19 20 16 H 0.000000 17 H 1.723161 0.000000 18 H 3.066363 2.485405 0.000000 19 H 2.437115 2.576525 1.754118 0.000000 20 H 2.757468 3.859397 3.063589 2.476805 0.000000 21 H 3.879317 4.340247 2.467741 2.520277 1.753493 22 H 4.157268 4.174701 2.676268 3.828455 3.065764 23 H 4.286553 4.951664 3.819776 4.315392 2.467818 21 22 23 21 H 0.000000 22 H 2.459577 0.000000 23 H 2.521721 1.753270 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1719692 1.7020485 1.1881871 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 410.0984161886 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.31D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000026 0.000028 0.000026 Rot= 1.000000 0.000023 0.000030 -0.000062 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7844067. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1617. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1436 986. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1617. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1610 276. Error on total polarization charges = 0.01067 SCF Done: E(RB3LYP) = -350.912074878 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.84096646D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000751315 -0.000186882 -0.000256196 2 6 0.000481167 -0.000098163 -0.000258391 3 6 0.000406760 -0.000150218 -0.000072906 4 6 0.000562847 -0.000253079 -0.000049130 5 6 0.001137385 -0.000549952 -0.000300321 6 6 0.000593999 0.000011587 -0.000171780 7 6 0.000886289 -0.000422680 -0.000182955 8 1 0.000137686 -0.000012111 0.000002665 9 1 0.000075600 -0.000105458 -0.000033110 10 1 0.000025157 -0.000004687 -0.000024693 11 1 0.000019396 -0.000023375 -0.000042285 12 8 -0.004893969 0.001567589 0.001218918 13 1 -0.000258748 0.000236668 0.000011555 14 1 -0.000259127 0.000069234 0.000224407 15 1 0.000043780 0.000024851 0.000017918 16 1 0.000002478 -0.000019537 -0.000048805 17 1 0.000030758 -0.000009824 0.000055351 18 1 0.000028277 -0.000021061 0.000011621 19 1 0.000022541 -0.000000405 -0.000006566 20 1 0.000041546 -0.000002002 -0.000033810 21 1 0.000030963 -0.000003040 -0.000022386 22 1 0.000067460 -0.000019217 -0.000005303 23 1 0.000066438 -0.000028236 -0.000033797 ------------------------------------------------------------------- Cartesian Forces: Max 0.004893969 RMS 0.000689714 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000486( 1) 3 C 2 -0.001527( 2) 1 -0.007895( 23) 4 C 3 -0.001505( 3) 2 -0.009574( 24) 1 0.000219( 44) 0 5 C 4 0.000357( 4) 3 -0.005360( 25) 2 0.004609( 45) 0 6 C 1 0.000537( 5) 2 -0.002282( 26) 3 0.002090( 46) 0 7 C 6 0.000135( 6) 1 0.001153( 27) 2 -0.003408( 47) 0 8 H 7 0.000053( 7) 6 -0.000053( 28) 1 -0.000246( 48) 0 9 H 7 -0.000078( 8) 6 0.000099( 29) 1 -0.000188( 49) 0 10 H 7 0.000019( 9) 6 0.000036( 30) 1 0.000047( 50) 0 11 H 6 -0.000042( 10) 1 0.000064( 31) 2 -0.000028( 51) 0 12 O 5 -0.005584( 11) 6 -0.009153( 32) 1 -0.003895( 52) 0 13 H 12 -0.000234( 12) 5 -0.000451( 33) 6 -0.000139( 53) 0 14 H 12 -0.000058( 13) 5 -0.000586( 34) 6 -0.000204( 54) 0 15 H 5 0.000035( 14) 6 0.000082( 35) 1 -0.000000( 55) 0 16 H 4 -0.000042( 15) 3 0.000039( 36) 2 -0.000050( 56) 0 17 H 4 0.000038( 16) 3 -0.000055( 37) 2 -0.000084( 57) 0 18 H 3 0.000028( 17) 2 0.000047( 38) 1 -0.000020( 58) 0 19 H 3 -0.000007( 18) 2 0.000046( 39) 1 0.000001( 59) 0 20 H 2 -0.000033( 19) 1 -0.000050( 40) 6 -0.000067( 60) 0 21 H 2 -0.000020( 20) 1 -0.000034( 41) 6 0.000054( 61) 0 22 H 1 0.000039( 21) 2 -0.000019( 42) 3 -0.000111( 62) 0 23 H 1 -0.000053( 22) 2 0.000117( 43) 3 -0.000034( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009574344 RMS 0.002399771 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.10D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.07D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.32D-09 Maximum DWI energy std dev = 0.000000001 at pt 75 Maximum DWI gradient std dev = 0.001841115 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 2.54894 # 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 -1.476607 -0.604018 -0.186475 2 6 0 -1.499170 -0.607190 1.344516 3 6 0 -0.080955 -0.603470 1.919978 4 6 0 0.743946 0.568515 1.379333 5 6 0 0.589943 0.850242 -0.046692 6 6 0 -0.633531 0.542313 -0.766759 7 6 0 -0.564921 0.591799 -2.294138 8 1 0 -0.121596 -0.326970 -2.679711 9 1 0 -1.571130 0.682483 -2.702611 10 1 0 0.028046 1.437607 -2.643661 11 1 0 -1.120852 1.506395 -0.452599 12 8 0 2.288776 -0.525987 -1.005869 13 1 0 3.051940 -0.545143 -0.411430 14 1 0 2.046488 -1.453836 -1.132338 15 1 0 1.263401 1.571987 -0.495631 16 1 0 0.401327 1.524572 1.825460 17 1 0 1.800667 0.533980 1.650830 18 1 0 0.426677 -1.537367 1.662904 19 1 0 -0.103410 -0.545303 3.008902 20 1 0 -2.048742 0.267000 1.708790 21 1 0 -2.040211 -1.486467 1.699284 22 1 0 -1.065908 -1.547716 -0.558246 23 1 0 -2.488213 -0.523074 -0.587550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531160 0.000000 3 C 2.526853 1.530524 0.000000 4 C 2.959298 2.532798 1.531766 0.000000 5 C 2.530818 2.902406 2.535976 1.461723 0.000000 6 C 1.536744 2.555029 2.972662 2.550263 1.452655 7 C 2.589092 3.943374 4.407002 3.899752 2.539984 8 H 2.851147 4.262703 4.608171 4.245809 2.970674 9 H 2.827537 4.248256 5.024205 4.694128 3.428161 10 H 3.531286 4.734886 5.000468 4.177597 2.721208 11 H 2.156670 2.799998 3.340964 2.777241 1.876731 12 O 3.854298 4.458637 3.765928 3.045263 2.387479 13 H 4.534513 4.878504 3.905624 3.126325 2.853342 14 H 3.745537 4.407188 3.816513 3.477788 2.934097 15 H 3.512580 3.970737 3.517822 2.189127 1.084439 16 H 3.479283 2.896136 2.184054 1.109261 1.998812 17 H 3.925717 3.505000 2.215115 1.091588 2.108899 18 H 2.813153 2.162288 1.093591 2.148443 2.941096 19 H 3.478441 2.173053 1.090708 2.148045 3.430006 20 H 2.162878 1.094958 2.162060 2.828173 3.222507 21 H 2.156954 1.091656 2.160341 3.475176 3.927639 22 H 1.094282 2.166288 2.829015 3.392376 2.958670 23 H 1.091219 2.172132 3.476931 3.937898 3.413732 6 7 8 9 10 6 C 0.000000 7 C 1.529720 0.000000 8 H 2.162664 1.090569 0.000000 9 H 2.155519 1.089738 1.766542 0.000000 10 H 2.182200 1.090490 1.771278 1.769478 0.000000 11 H 1.125003 2.129979 3.052829 2.438060 2.474965 12 O 3.120628 3.324556 2.941300 4.386138 3.413058 13 H 3.858953 4.233074 3.906920 5.303711 4.249481 14 H 3.361661 3.514806 2.892192 4.485173 3.836490 15 H 2.175337 2.745571 3.208498 3.700884 2.481571 16 H 2.958946 4.332988 4.898797 5.010302 4.485526 17 H 3.430762 4.600231 4.815591 5.508496 4.733010 18 H 3.369328 4.601608 4.541362 5.289300 5.249370 19 H 3.964790 5.443182 5.692830 6.023541 5.991718 20 H 2.864780 4.281432 4.829662 4.456591 4.962581 21 H 3.489422 4.737413 4.919462 4.929611 5.629304 22 H 2.144446 2.800327 2.623463 3.134859 3.802348 23 H 2.146394 2.802576 3.164881 2.601518 3.795184 11 12 13 14 15 11 H 0.000000 12 O 4.007774 0.000000 13 H 4.650021 0.967545 0.000000 14 H 4.388286 0.967266 1.535045 0.000000 15 H 2.385543 2.390236 2.772761 3.189706 0.000000 16 H 2.739875 3.972868 4.038954 4.508440 2.476466 17 H 3.728979 2.901695 2.642558 3.428975 2.444056 18 H 4.016800 3.407734 3.489896 3.231739 3.876526 19 H 4.150499 4.673470 4.653484 4.753669 4.316577 20 H 2.658700 5.178057 5.583178 5.272968 4.187213 21 H 3.799084 5.194276 5.592066 4.971946 5.008556 22 H 3.056431 3.535280 4.240681 3.166291 3.893859 23 H 2.450842 4.795271 5.542995 4.661182 4.297945 16 17 18 19 20 16 H 0.000000 17 H 1.723345 0.000000 18 H 3.066355 2.485653 0.000000 19 H 2.437145 2.575795 1.754108 0.000000 20 H 2.756436 3.859092 3.063584 2.476781 0.000000 21 H 3.878580 4.340149 2.467681 2.520335 1.753513 22 H 4.156173 4.175012 2.676083 3.828286 3.065715 23 H 4.285429 4.951989 3.819675 4.315350 2.467899 21 22 23 21 H 0.000000 22 H 2.459564 0.000000 23 H 2.521594 1.753197 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1767108 1.7046182 1.1902530 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 410.2887850501 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.31D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000025 0.000032 0.000028 Rot= 1.000000 0.000021 0.000029 -0.000059 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 302. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1153 925. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 302. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1611 1589. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -350.912186336 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.84135350D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000751384 -0.000187055 -0.000261424 2 6 0.000487804 -0.000096209 -0.000263252 3 6 0.000415667 -0.000154594 -0.000083129 4 6 0.000569418 -0.000248598 -0.000044179 5 6 0.001168770 -0.000574350 -0.000316158 6 6 0.000611115 -0.000001456 -0.000178675 7 6 0.000876192 -0.000409448 -0.000188891 8 1 0.000133946 -0.000011780 -0.000001153 9 1 0.000075060 -0.000099646 -0.000031606 10 1 0.000026779 -0.000005497 -0.000024483 11 1 0.000022341 -0.000024515 -0.000040835 12 8 -0.004946179 0.001573086 0.001258490 13 1 -0.000265440 0.000243660 0.000004561 14 1 -0.000259196 0.000075480 0.000237712 15 1 0.000042285 0.000025795 0.000019127 16 1 0.000003429 -0.000020818 -0.000048470 17 1 0.000030667 -0.000010440 0.000056020 18 1 0.000028656 -0.000021259 0.000009727 19 1 0.000023566 -0.000002114 -0.000007353 20 1 0.000042749 -0.000001416 -0.000034288 21 1 0.000031104 -0.000002463 -0.000022430 22 1 0.000063491 -0.000020174 -0.000005576 23 1 0.000066392 -0.000026187 -0.000033735 ------------------------------------------------------------------- Cartesian Forces: Max 0.004946179 RMS 0.000697785 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000456( 1) 3 C 2 -0.001541( 2) 1 -0.007882( 23) 4 C 3 -0.001525( 3) 2 -0.009677( 24) 1 0.000457( 44) 0 5 C 4 0.000326( 4) 3 -0.005395( 25) 2 0.004753( 45) 0 6 C 1 0.000549( 5) 2 -0.002168( 26) 3 0.002346( 46) 0 7 C 6 0.000146( 6) 1 0.001168( 27) 2 -0.003334( 47) 0 8 H 7 0.000053( 7) 6 -0.000044( 28) 1 -0.000239( 48) 0 9 H 7 -0.000077( 8) 6 0.000096( 29) 1 -0.000177( 49) 0 10 H 7 0.000019( 9) 6 0.000035( 30) 1 0.000050( 50) 0 11 H 6 -0.000043( 10) 1 0.000065( 31) 2 -0.000021( 51) 0 12 O 5 -0.005655( 11) 6 -0.009162( 32) 1 -0.004054( 52) 0 13 H 12 -0.000244( 12) 5 -0.000454( 33) 6 -0.000149( 53) 0 14 H 12 -0.000067( 13) 5 -0.000596( 34) 6 -0.000221( 54) 0 15 H 5 0.000034( 14) 6 0.000083( 35) 1 0.000003( 55) 0 16 H 4 -0.000043( 15) 3 0.000039( 36) 2 -0.000047( 56) 0 17 H 4 0.000038( 16) 3 -0.000056( 37) 2 -0.000085( 57) 0 18 H 3 0.000028( 17) 2 0.000045( 38) 1 -0.000017( 58) 0 19 H 3 -0.000008( 18) 2 0.000048( 39) 1 0.000004( 59) 0 20 H 2 -0.000034( 19) 1 -0.000050( 40) 6 -0.000069( 60) 0 21 H 2 -0.000021( 20) 1 -0.000034( 41) 6 0.000054( 61) 0 22 H 1 0.000039( 21) 2 -0.000018( 42) 3 -0.000104( 62) 0 23 H 1 -0.000053( 22) 2 0.000117( 43) 3 -0.000030( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009677101 RMS 0.002419958 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.12D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.08D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.94D-09 Maximum DWI energy std dev = 0.000000003 at pt 70 Maximum DWI gradient std dev = 0.003953760 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 2.61986 # 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 -1.475135 -0.604384 -0.186993 2 6 0 -1.498205 -0.607377 1.343994 3 6 0 -0.080130 -0.603779 1.919806 4 6 0 0.745074 0.568021 1.379244 5 6 0 0.592261 0.849093 -0.047320 6 6 0 -0.632310 0.542292 -0.767118 7 6 0 -0.563206 0.591005 -2.294516 8 1 0 -0.118521 -0.327236 -2.679761 9 1 0 -1.569412 0.680205 -2.703353 10 1 0 0.028694 1.437496 -2.644234 11 1 0 -1.120286 1.505820 -0.453535 12 8 0 2.281431 -0.523640 -1.003996 13 1 0 3.045983 -0.539334 -0.411142 14 1 0 2.040292 -1.452354 -1.126691 15 1 0 1.264453 1.572605 -0.495225 16 1 0 0.401393 1.524127 1.824325 17 1 0 1.801405 0.533730 1.652163 18 1 0 0.427358 -1.537869 1.663106 19 1 0 -0.102849 -0.545371 3.008723 20 1 0 -2.047727 0.266971 1.707986 21 1 0 -2.039481 -1.486519 1.698758 22 1 0 -1.064423 -1.548211 -0.558397 23 1 0 -2.486667 -0.523650 -0.588331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531164 0.000000 3 C 2.526785 1.530526 0.000000 4 C 2.959215 2.532805 1.531758 0.000000 5 C 2.531053 2.902948 2.536243 1.461997 0.000000 6 C 1.536803 2.555056 2.972868 2.550435 1.453207 7 C 2.588865 3.943235 4.406969 3.899824 2.540000 8 H 2.851509 4.262935 4.608033 4.245327 2.969631 9 H 2.826858 4.247818 5.023960 4.694361 3.428683 10 H 3.531120 4.734860 5.000911 4.178225 2.721726 11 H 2.156367 2.799917 3.341418 2.778149 1.878594 12 O 3.845231 4.450362 3.759257 3.038412 2.377587 13 H 4.527138 4.871835 3.900007 3.118637 2.842683 14 H 3.736350 4.397640 3.807547 3.469757 2.925491 15 H 3.512781 3.970810 3.518086 2.189196 1.084404 16 H 3.478120 2.895255 2.183796 1.109213 1.998789 17 H 3.926005 3.504928 2.214889 1.091557 2.109437 18 H 2.813137 2.162277 1.093601 2.148556 2.941146 19 H 3.478398 2.173059 1.090719 2.147979 3.430321 20 H 2.162884 1.094966 2.162062 2.828151 3.223275 21 H 2.157013 1.091662 2.160358 3.475193 3.928095 22 H 1.094274 2.166201 2.828829 3.392221 2.958525 23 H 1.091232 2.172084 3.476865 3.937923 3.414222 6 7 8 9 10 6 C 0.000000 7 C 1.529736 0.000000 8 H 2.162929 1.090562 0.000000 9 H 2.155501 1.089750 1.766515 0.000000 10 H 2.182174 1.090502 1.771218 1.769443 0.000000 11 H 1.124651 2.129890 3.052820 2.438244 2.474669 12 O 3.111626 3.316600 2.933690 4.377905 3.407530 13 H 3.850516 4.225045 3.899449 5.295599 4.242474 14 H 3.354208 3.509606 2.887628 4.479245 3.834149 15 H 2.175587 2.746146 3.208459 3.701756 2.482658 16 H 2.957722 4.331976 4.897413 5.009606 4.484912 17 H 3.431612 4.601188 4.815906 5.509481 4.734799 18 H 3.369860 4.601749 4.541378 5.288942 5.250230 19 H 3.964885 5.443125 5.692686 6.023342 5.992077 20 H 2.864498 4.281218 4.829829 4.456396 4.962205 21 H 3.489519 4.737270 4.919904 4.928918 5.629280 22 H 2.144876 2.800281 2.624062 3.133958 3.802640 23 H 2.146354 2.802361 3.165560 2.600758 3.794717 11 12 13 14 15 11 H 0.000000 12 O 3.999174 0.000000 13 H 4.641363 0.967606 0.000000 14 H 4.381003 0.967322 1.535262 0.000000 15 H 2.386038 2.384814 2.764273 3.186072 0.000000 16 H 2.739433 3.965765 4.031010 4.500437 2.475386 17 H 3.730308 2.898902 2.637739 3.423978 2.445170 18 H 4.017389 3.402893 3.486656 3.223638 3.877393 19 H 4.150878 4.667673 4.648726 4.745242 4.316594 20 H 2.658395 5.169287 5.575546 5.263400 4.186807 21 H 3.798864 5.186742 5.586660 4.962749 5.008770 22 H 3.056341 3.527470 4.234968 3.157753 3.894502 23 H 2.450288 4.786182 5.535508 4.652492 4.298122 16 17 18 19 20 16 H 0.000000 17 H 1.723531 0.000000 18 H 3.066347 2.485890 0.000000 19 H 2.437186 2.575053 1.754097 0.000000 20 H 2.755389 3.858769 3.063578 2.476765 0.000000 21 H 3.877837 4.340044 2.467631 2.520379 1.753534 22 H 4.155147 4.175407 2.675928 3.828140 3.065659 23 H 4.284296 4.952315 3.819575 4.315304 2.467959 21 22 23 21 H 0.000000 22 H 2.459531 0.000000 23 H 2.521481 1.753112 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1814638 1.7071863 1.1923113 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 410.4796917018 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.31D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000024 0.000035 0.000030 Rot= 1.000000 0.000019 0.000028 -0.000056 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7766643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1600. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1582 237. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1600. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1581 197. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -350.912299218 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.84161974D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000750151 -0.000185362 -0.000266398 2 6 0.000494316 -0.000093847 -0.000267754 3 6 0.000424359 -0.000159433 -0.000092750 4 6 0.000577206 -0.000247684 -0.000041866 5 6 0.001199968 -0.000599871 -0.000331139 6 6 0.000627120 -0.000013075 -0.000185453 7 6 0.000868360 -0.000397770 -0.000194877 8 1 0.000131147 -0.000011766 -0.000004533 9 1 0.000073838 -0.000094831 -0.000030770 10 1 0.000028164 -0.000005447 -0.000024370 11 1 0.000025185 -0.000025335 -0.000039567 12 8 -0.005002572 0.001585210 0.001296950 13 1 -0.000266828 0.000250385 0.000000891 14 1 -0.000262242 0.000077478 0.000250817 15 1 0.000042081 0.000026474 0.000019406 16 1 0.000003598 -0.000021162 -0.000048640 17 1 0.000030928 -0.000010874 0.000057055 18 1 0.000029107 -0.000021724 0.000007946 19 1 0.000024519 -0.000003652 -0.000008064 20 1 0.000043950 -0.000000832 -0.000034596 21 1 0.000031230 -0.000001882 -0.000022515 22 1 0.000060315 -0.000021193 -0.000006294 23 1 0.000066100 -0.000023805 -0.000033479 ------------------------------------------------------------------- Cartesian Forces: Max 0.005002572 RMS 0.000706563 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000425( 1) 3 C 2 -0.001556( 2) 1 -0.007871( 23) 4 C 3 -0.001545( 3) 2 -0.009784( 24) 1 0.000701( 44) 0 5 C 4 0.000293( 4) 3 -0.005428( 25) 2 0.004905( 45) 0 6 C 1 0.000563( 5) 2 -0.002048( 26) 3 0.002610( 46) 0 7 C 6 0.000157( 6) 1 0.001182( 27) 2 -0.003272( 47) 0 8 H 7 0.000054( 7) 6 -0.000037( 28) 1 -0.000234( 48) 0 9 H 7 -0.000075( 8) 6 0.000095( 29) 1 -0.000168( 49) 0 10 H 7 0.000020( 9) 6 0.000034( 30) 1 0.000052( 50) 0 11 H 6 -0.000044( 10) 1 0.000068( 31) 2 -0.000014( 51) 0 12 O 5 -0.005729( 11) 6 -0.009168( 32) 1 -0.004217( 52) 0 13 H 12 -0.000247( 12) 5 -0.000457( 33) 6 -0.000160( 53) 0 14 H 12 -0.000072( 13) 5 -0.000608( 34) 6 -0.000239( 54) 0 15 H 5 0.000035( 14) 6 0.000083( 35) 1 0.000005( 55) 0 16 H 4 -0.000043( 15) 3 0.000039( 36) 2 -0.000047( 56) 0 17 H 4 0.000039( 16) 3 -0.000058( 37) 2 -0.000087( 57) 0 18 H 3 0.000030( 17) 2 0.000044( 38) 1 -0.000014( 58) 0 19 H 3 -0.000008( 18) 2 0.000050( 39) 1 0.000007( 59) 0 20 H 2 -0.000034( 19) 1 -0.000051( 40) 6 -0.000072( 60) 0 21 H 2 -0.000021( 20) 1 -0.000034( 41) 6 0.000054( 61) 0 22 H 1 0.000039( 21) 2 -0.000017( 42) 3 -0.000097( 62) 0 23 H 1 -0.000052( 22) 2 0.000116( 43) 3 -0.000026( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009783912 RMS 0.002442351 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.20D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.13D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.77D-09 Maximum DWI energy std dev = 0.000000003 at pt 70 Maximum DWI gradient std dev = 0.004373688 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 2.69078 # 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 -1.473685 -0.604740 -0.187514 2 6 0 -1.497240 -0.607556 1.343471 3 6 0 -0.079299 -0.604093 1.919618 4 6 0 0.746203 0.567533 1.379159 5 6 0 0.594609 0.847908 -0.047968 6 6 0 -0.631076 0.542252 -0.767485 7 6 0 -0.561526 0.590243 -2.294900 8 1 0 -0.115550 -0.327481 -2.679881 9 1 0 -1.567733 0.678053 -2.704067 10 1 0 0.029358 1.437387 -2.644796 11 1 0 -1.119663 1.505234 -0.454432 12 8 0 2.274100 -0.521303 -1.002091 13 1 0 3.040101 -0.533449 -0.410927 14 1 0 2.034080 -1.450883 -1.120815 15 1 0 1.265493 1.573233 -0.494821 16 1 0 0.401459 1.523679 1.823196 17 1 0 1.802141 0.533475 1.653504 18 1 0 0.428039 -1.538374 1.663268 19 1 0 -0.102273 -0.545472 3.008529 20 1 0 -2.046697 0.266957 1.707187 21 1 0 -2.038758 -1.486556 1.698237 22 1 0 -1.063033 -1.548722 -0.558562 23 1 0 -2.485148 -0.524163 -0.589094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531169 0.000000 3 C 2.526720 1.530527 0.000000 4 C 2.959154 2.532814 1.531750 0.000000 5 C 2.531304 2.903501 2.536505 1.462287 0.000000 6 C 1.536862 2.555080 2.973060 2.550611 1.453765 7 C 2.588647 3.943099 4.406943 3.899921 2.540028 8 H 2.851893 4.263200 4.607951 4.244935 2.968641 9 H 2.826206 4.247390 5.023723 4.694597 3.429203 10 H 3.530957 4.734826 5.001332 4.178843 2.722225 11 H 2.156053 2.799804 3.341815 2.778991 1.880430 12 O 3.836194 4.442083 3.752561 3.031564 2.367652 13 H 4.519874 4.865272 3.894495 3.111035 2.832017 14 H 3.727120 4.387953 3.798375 3.461575 2.916765 15 H 3.512990 3.970876 3.518342 2.189268 1.084370 16 H 3.476965 2.894367 2.183538 1.109158 1.998807 17 H 3.926311 3.504852 2.214654 1.091527 2.109979 18 H 2.813115 2.162265 1.093612 2.148672 2.941160 19 H 3.478358 2.173064 1.090730 2.147915 3.430645 20 H 2.162889 1.094973 2.162062 2.828116 3.224062 21 H 2.157073 1.091669 2.160377 3.475212 3.928559 22 H 1.094264 2.166116 2.828680 3.392142 2.958432 23 H 1.091245 2.172033 3.476799 3.937950 3.414718 6 7 8 9 10 6 C 0.000000 7 C 1.529751 0.000000 8 H 2.163206 1.090560 0.000000 9 H 2.155486 1.089762 1.766499 0.000000 10 H 2.182141 1.090516 1.771155 1.769407 0.000000 11 H 1.124301 2.129800 3.052819 2.438411 2.474378 12 O 3.102617 3.308725 2.926256 4.369766 3.402031 13 H 3.842110 4.217079 3.892134 5.287567 4.235439 14 H 3.346713 3.504546 2.883336 4.473490 3.831910 15 H 2.175831 2.746735 3.208501 3.702605 2.483723 16 H 2.956511 4.330977 4.896100 5.008883 4.484291 17 H 3.432464 4.602178 4.816327 5.510479 4.736582 18 H 3.370354 4.601885 4.541442 5.288598 5.251049 19 H 3.964979 5.443080 5.692601 6.023150 5.992424 20 H 2.864222 4.280999 4.830016 4.456183 4.961821 21 H 3.489615 4.737135 4.920376 4.928252 5.629252 22 H 2.145322 2.800277 2.624719 3.133120 3.802965 23 H 2.146310 2.802141 3.166239 2.600016 3.794249 11 12 13 14 15 11 H 0.000000 12 O 3.990539 0.000000 13 H 4.632683 0.967667 0.000000 14 H 4.373647 0.967380 1.535482 0.000000 15 H 2.386466 2.379431 2.755791 3.182433 0.000000 16 H 2.738931 3.958659 4.023123 4.492291 2.474311 17 H 3.731575 2.896115 2.633011 3.418819 2.446301 18 H 4.017907 3.398016 3.483537 3.215298 3.878244 19 H 4.151214 4.661845 4.644065 4.736587 4.316613 20 H 2.658067 5.160506 5.567996 5.253695 4.186382 21 H 3.798621 5.179211 5.581380 4.953417 5.008980 22 H 3.056255 3.519767 4.229454 3.149255 3.895215 23 H 2.449721 4.777134 5.528129 4.643809 4.298286 16 17 18 19 20 16 H 0.000000 17 H 1.723720 0.000000 18 H 3.066341 2.486124 0.000000 19 H 2.437241 2.574298 1.754084 0.000000 20 H 2.754320 3.858429 3.063571 2.476756 0.000000 21 H 3.877085 4.339935 2.467589 2.520413 1.753554 22 H 4.154173 4.175883 2.675804 3.828016 3.065600 23 H 4.283141 4.952645 3.819478 4.315257 2.467998 21 22 23 21 H 0.000000 22 H 2.459480 0.000000 23 H 2.521378 1.753016 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1862286 1.7097524 1.1943611 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 410.6710644766 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.31D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000022 0.000039 0.000032 Rot= 1.000000 0.000017 0.000028 -0.000053 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7776300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1581. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1465 125. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1581. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1313 630. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -350.912413602 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.84176587D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000748433 -0.000182272 -0.000271260 2 6 0.000500774 -0.000091290 -0.000272028 3 6 0.000433029 -0.000164797 -0.000102061 4 6 0.000585640 -0.000248391 -0.000040736 5 6 0.001230911 -0.000626908 -0.000347256 6 6 0.000641456 -0.000022580 -0.000192205 7 6 0.000862598 -0.000387942 -0.000201260 8 1 0.000129426 -0.000011457 -0.000007541 9 1 0.000072900 -0.000091059 -0.000030173 10 1 0.000029062 -0.000005169 -0.000024289 11 1 0.000027812 -0.000026016 -0.000038533 12 8 -0.005060059 0.001599484 0.001337074 13 1 -0.000266201 0.000256376 -0.000003105 14 1 -0.000266882 0.000079872 0.000264841 15 1 0.000041899 0.000027119 0.000019647 16 1 0.000003493 -0.000021626 -0.000049196 17 1 0.000031061 -0.000011058 0.000058282 18 1 0.000029592 -0.000022292 0.000006209 19 1 0.000025457 -0.000005077 -0.000008763 20 1 0.000045172 -0.000000248 -0.000034816 21 1 0.000031340 -0.000001299 -0.000022633 22 1 0.000057346 -0.000022033 -0.000007050 23 1 0.000065742 -0.000021337 -0.000033147 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060059 RMS 0.000715680 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000393( 1) 3 C 2 -0.001572( 2) 1 -0.007862( 23) 4 C 3 -0.001567( 3) 2 -0.009897( 24) 1 0.000954( 44) 0 5 C 4 0.000259( 4) 3 -0.005461( 25) 2 0.005065( 45) 0 6 C 1 0.000577( 5) 2 -0.001924( 26) 3 0.002881( 46) 0 7 C 6 0.000168( 6) 1 0.001197( 27) 2 -0.003224( 47) 0 8 H 7 0.000054( 7) 6 -0.000031( 28) 1 -0.000230( 48) 0 9 H 7 -0.000074( 8) 6 0.000093( 29) 1 -0.000161( 49) 0 10 H 7 0.000021( 9) 6 0.000033( 30) 1 0.000053( 50) 0 11 H 6 -0.000045( 10) 1 0.000070( 31) 2 -0.000009( 51) 0 12 O 5 -0.005806( 11) 6 -0.009171( 32) 1 -0.004383( 52) 0 13 H 12 -0.000250( 12) 5 -0.000458( 33) 6 -0.000171( 53) 0 14 H 12 -0.000076( 13) 5 -0.000625( 34) 6 -0.000257( 54) 0 15 H 5 0.000035( 14) 6 0.000083( 35) 1 0.000006( 55) 0 16 H 4 -0.000044( 15) 3 0.000039( 36) 2 -0.000048( 56) 0 17 H 4 0.000039( 16) 3 -0.000059( 37) 2 -0.000089( 57) 0 18 H 3 0.000031( 17) 2 0.000043( 38) 1 -0.000011( 58) 0 19 H 3 -0.000009( 18) 2 0.000052( 39) 1 0.000010( 59) 0 20 H 2 -0.000034( 19) 1 -0.000051( 40) 6 -0.000075( 60) 0 21 H 2 -0.000022( 20) 1 -0.000034( 41) 6 0.000053( 61) 0 22 H 1 0.000039( 21) 2 -0.000015( 42) 3 -0.000091( 62) 0 23 H 1 -0.000052( 22) 2 0.000115( 43) 3 -0.000021( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009897314 RMS 0.002467130 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.36D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.24D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.71D-09 Maximum DWI energy std dev = 0.000000003 at pt 69 Maximum DWI gradient std dev = 0.004613456 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 2.76169 # 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 -1.472258 -0.605084 -0.188037 2 6 0 -1.496276 -0.607728 1.342947 3 6 0 -0.078462 -0.604415 1.919414 4 6 0 0.747333 0.567049 1.379076 5 6 0 0.596986 0.846688 -0.048639 6 6 0 -0.629833 0.542195 -0.767860 7 6 0 -0.559877 0.589507 -2.295293 8 1 0 -0.112652 -0.327702 -2.680061 9 1 0 -1.566090 0.676002 -2.704759 10 1 0 0.030026 1.437287 -2.645348 11 1 0 -1.118989 1.504641 -0.455297 12 8 0 2.266785 -0.518974 -1.000152 13 1 0 3.034327 -0.527510 -0.410818 14 1 0 2.027818 -1.449413 -1.114695 15 1 0 1.266517 1.573870 -0.494418 16 1 0 0.401518 1.523224 1.822066 17 1 0 1.802874 0.533218 1.654855 18 1 0 0.428718 -1.538884 1.663390 19 1 0 -0.101682 -0.545605 3.008321 20 1 0 -2.045653 0.266957 1.706394 21 1 0 -2.038043 -1.486580 1.697719 22 1 0 -1.061732 -1.549243 -0.558741 23 1 0 -2.483657 -0.524614 -0.589840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531175 0.000000 3 C 2.526662 1.530530 0.000000 4 C 2.959109 2.532822 1.531741 0.000000 5 C 2.531569 2.904063 2.536762 1.462591 0.000000 6 C 1.536921 2.555104 2.973242 2.550792 1.454331 7 C 2.588439 3.942969 4.406922 3.900037 2.540064 8 H 2.852306 4.263499 4.607918 4.244614 2.967686 9 H 2.825575 4.246971 5.023493 4.694838 3.429723 10 H 3.530795 4.734784 5.001737 4.179454 2.722710 11 H 2.155729 2.799666 3.342165 2.779777 1.882244 12 O 3.827191 4.433804 3.745844 3.024716 2.357677 13 H 4.512755 4.858857 3.889132 3.103566 2.821388 14 H 3.717811 4.378090 3.788964 3.453209 2.907891 15 H 3.513204 3.970933 3.518590 2.189342 1.084337 16 H 3.475809 2.893464 2.183278 1.109098 1.998862 17 H 3.926637 3.504773 2.214413 1.091497 2.110527 18 H 2.813090 2.162253 1.093623 2.148791 2.941141 19 H 3.478322 2.173067 1.090742 2.147851 3.430980 20 H 2.162893 1.094981 2.162061 2.828067 3.224867 21 H 2.157133 1.091675 2.160398 3.475233 3.929030 22 H 1.094253 2.166032 2.828563 3.392130 2.958383 23 H 1.091259 2.171979 3.476735 3.937975 3.415219 6 7 8 9 10 6 C 0.000000 7 C 1.529766 0.000000 8 H 2.163495 1.090564 0.000000 9 H 2.155472 1.089774 1.766497 0.000000 10 H 2.182101 1.090530 1.771087 1.769370 0.000000 11 H 1.123953 2.129709 3.052829 2.438570 2.474084 12 O 3.093612 3.300930 2.918973 4.361717 3.396575 13 H 3.833773 4.209190 3.884954 5.279625 4.228402 14 H 3.339147 3.499596 2.879274 4.467870 3.829766 15 H 2.176067 2.747333 3.208602 3.703436 2.484767 16 H 2.955304 4.329983 4.894839 5.008135 4.483658 17 H 3.433321 4.603198 4.816837 5.511492 4.738363 18 H 3.370816 4.602015 4.541543 5.288261 5.251835 19 H 3.965072 5.443045 5.692565 6.022965 5.992761 20 H 2.863954 4.280778 4.830227 4.455959 4.961428 21 H 3.489708 4.737009 4.920883 4.927608 5.629222 22 H 2.145783 2.800308 2.625436 3.132329 3.803318 23 H 2.146261 2.801922 3.166932 2.599287 3.793780 11 12 13 14 15 11 H 0.000000 12 O 3.981877 0.000000 13 H 4.624030 0.967734 0.000000 14 H 4.366191 0.967440 1.535710 0.000000 15 H 2.386831 2.374089 2.747352 3.178767 0.000000 16 H 2.738370 3.951545 4.015342 4.483970 2.473234 17 H 3.732786 2.893334 2.628426 3.413477 2.447449 18 H 4.018367 3.393105 3.480576 3.206693 3.879082 19 H 4.151515 4.655986 4.639547 4.727674 4.316633 20 H 2.657720 5.151718 5.560572 5.243818 4.185937 21 H 3.798360 5.171684 5.576260 4.943913 5.009185 22 H 3.056172 3.512168 4.224159 3.140759 3.895988 23 H 2.449141 4.768132 5.520888 4.635097 4.298435 16 17 18 19 20 16 H 0.000000 17 H 1.723911 0.000000 18 H 3.066337 2.486359 0.000000 19 H 2.437306 2.573531 1.754072 0.000000 20 H 2.753222 3.858071 3.063564 2.476751 0.000000 21 H 3.876317 4.339823 2.467554 2.520437 1.753574 22 H 4.153239 4.176436 2.675708 3.827913 3.065537 23 H 4.281958 4.952980 3.819387 4.315206 2.468019 21 22 23 21 H 0.000000 22 H 2.459415 0.000000 23 H 2.521285 1.752912 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1910056 1.7123165 1.1964016 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 410.8629013200 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.31D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000020 0.000042 0.000034 Rot= 1.000000 0.000016 0.000028 -0.000050 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7785963. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1594. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1609 190. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1594. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1610 284. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -350.912529558 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.84178263D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.88D-02 1.23D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 7.17D-03 1.24D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.97D-05 1.39D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.77D-07 6.46D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 4.01D-10 1.95D-06. 36 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.44D-13 4.62D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.97D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 368 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000746401 -0.000178258 -0.000276082 2 6 0.000507253 -0.000088578 -0.000276144 3 6 0.000441884 -0.000170800 -0.000111362 4 6 0.000593858 -0.000249802 -0.000040516 5 6 0.001262176 -0.000654605 -0.000363903 6 6 0.000653925 -0.000030539 -0.000199202 7 6 0.000859156 -0.000380103 -0.000208174 8 1 0.000128827 -0.000010795 -0.000010064 9 1 0.000072273 -0.000088395 -0.000029855 10 1 0.000029474 -0.000004644 -0.000024220 11 1 0.000030205 -0.000026580 -0.000037748 12 8 -0.005117026 0.001615310 0.001379753 13 1 -0.000265402 0.000261596 -0.000009014 14 1 -0.000273125 0.000082646 0.000280057 15 1 0.000041422 0.000027813 0.000019974 16 1 0.000003138 -0.000022204 -0.000049994 17 1 0.000031062 -0.000010698 0.000059795 18 1 0.000030098 -0.000022879 0.000004495 19 1 0.000026426 -0.000006481 -0.000009466 20 1 0.000046422 0.000000344 -0.000034963 21 1 0.000031433 -0.000000710 -0.000022782 22 1 0.000054771 -0.000022731 -0.000007808 23 1 0.000065348 -0.000018906 -0.000032777 ------------------------------------------------------------------- Cartesian Forces: Max 0.005117026 RMS 0.000724981 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000361( 1) 3 C 2 -0.001590( 2) 1 -0.007854( 23) 4 C 3 -0.001589( 3) 2 -0.010017( 24) 1 0.001216( 44) 0 5 C 4 0.000225( 4) 3 -0.005492( 25) 2 0.005231( 45) 0 6 C 1 0.000591( 5) 2 -0.001797( 26) 3 0.003158( 46) 0 7 C 6 0.000178( 6) 1 0.001214( 27) 2 -0.003189( 47) 0 8 H 7 0.000055( 7) 6 -0.000025( 28) 1 -0.000230( 48) 0 9 H 7 -0.000073( 8) 6 0.000093( 29) 1 -0.000156( 49) 0 10 H 7 0.000021( 9) 6 0.000033( 30) 1 0.000053( 50) 0 11 H 6 -0.000045( 10) 1 0.000072( 31) 2 -0.000003( 51) 0 12 O 5 -0.005885( 11) 6 -0.009173( 32) 1 -0.004554( 52) 0 13 H 12 -0.000252( 12) 5 -0.000455( 33) 6 -0.000182( 53) 0 14 H 12 -0.000081( 13) 5 -0.000644( 34) 6 -0.000276( 54) 0 15 H 5 0.000035( 14) 6 0.000083( 35) 1 0.000008( 55) 0 16 H 4 -0.000045( 15) 3 0.000039( 36) 2 -0.000049( 56) 0 17 H 4 0.000039( 16) 3 -0.000060( 37) 2 -0.000091( 57) 0 18 H 3 0.000032( 17) 2 0.000042( 38) 1 -0.000009( 58) 0 19 H 3 -0.000010( 18) 2 0.000054( 39) 1 0.000012( 59) 0 20 H 2 -0.000034( 19) 1 -0.000052( 40) 6 -0.000077( 60) 0 21 H 2 -0.000023( 20) 1 -0.000034( 41) 6 0.000053( 61) 0 22 H 1 0.000040( 21) 2 -0.000013( 42) 3 -0.000086( 62) 0 23 H 1 -0.000051( 22) 2 0.000113( 43) 3 -0.000017( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010016856 RMS 0.002494406 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.70D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.46D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.42D-09 Maximum DWI energy std dev = 0.000000003 at pt 67 Maximum DWI gradient std dev = 0.003576735 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 2.83261 # 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 -1.470855 -0.605415 -0.188562 2 6 0 -1.495312 -0.607892 1.342423 3 6 0 -0.077619 -0.604744 1.919195 4 6 0 0.748461 0.566571 1.378996 5 6 0 0.599389 0.845429 -0.049334 6 6 0 -0.628587 0.542128 -0.768243 7 6 0 -0.558256 0.588795 -2.295693 8 1 0 -0.109793 -0.327895 -2.680293 9 1 0 -1.564476 0.674023 -2.705439 10 1 0 0.030686 1.437204 -2.645889 11 1 0 -1.118275 1.504044 -0.456135 12 8 0 2.259492 -0.516654 -0.998180 13 1 0 3.028688 -0.521544 -0.410865 14 1 0 2.021470 -1.447922 -1.108293 15 1 0 1.267511 1.574528 -0.494009 16 1 0 0.401561 1.522761 1.820933 17 1 0 1.803598 0.532975 1.656222 18 1 0 0.429398 -1.539399 1.663473 19 1 0 -0.101077 -0.545769 3.008100 20 1 0 -2.044594 0.266970 1.705609 21 1 0 -2.037336 -1.486589 1.697206 22 1 0 -1.060516 -1.549770 -0.558932 23 1 0 -2.482194 -0.525007 -0.590566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531182 0.000000 3 C 2.526608 1.530533 0.000000 4 C 2.959080 2.532829 1.531732 0.000000 5 C 2.531846 2.904635 2.537016 1.462911 0.000000 6 C 1.536977 2.555126 2.973416 2.550979 1.454905 7 C 2.588238 3.942845 4.406907 3.900172 2.540105 8 H 2.852758 4.263837 4.607925 4.244348 2.966745 9 H 2.824960 4.246561 5.023269 4.695086 3.430246 10 H 3.530634 4.734736 5.002127 4.180060 2.723182 11 H 2.155395 2.799508 3.342476 2.780515 1.884046 12 O 3.818226 4.425528 3.739107 3.017872 2.347662 13 H 4.505812 4.852634 3.883973 3.096293 2.810838 14 H 3.708377 4.367999 3.779260 3.444610 2.898822 15 H 3.513417 3.970974 3.518829 2.189415 1.084301 16 H 3.474643 2.892539 2.183013 1.109030 1.998953 17 H 3.926984 3.504691 2.214168 1.091466 2.111082 18 H 2.813063 2.162242 1.093636 2.148916 2.941090 19 H 3.478290 2.173070 1.090753 2.147789 3.431324 20 H 2.162896 1.094988 2.162058 2.828002 3.225692 21 H 2.157195 1.091681 2.160421 3.475254 3.929507 22 H 1.094239 2.165948 2.828475 3.392176 2.958370 23 H 1.091274 2.171924 3.476671 3.938001 3.415726 6 7 8 9 10 6 C 0.000000 7 C 1.529780 0.000000 8 H 2.163798 1.090576 0.000000 9 H 2.155461 1.089786 1.766515 0.000000 10 H 2.182054 1.090544 1.771014 1.769331 0.000000 11 H 1.123605 2.129619 3.052853 2.438729 2.473783 12 O 3.084621 3.293214 2.911812 4.353754 3.391177 13 H 3.825543 4.201380 3.877869 5.271774 4.221379 14 H 3.331477 3.494728 2.875401 4.462347 3.827711 15 H 2.176292 2.747937 3.208741 3.704252 2.485796 16 H 2.954096 4.328990 4.893613 5.007365 4.483009 17 H 3.434187 4.604248 4.817419 5.512523 4.740149 18 H 3.371251 4.602137 4.541670 5.287926 5.252593 19 H 3.965168 5.443021 5.692571 6.022787 5.993091 20 H 2.863692 4.280560 4.830472 4.455733 4.961026 21 H 3.489800 4.736891 4.921431 4.926979 5.629188 22 H 2.146255 2.800369 2.626219 3.131570 3.803699 23 H 2.146207 2.801705 3.167664 2.598570 3.793309 11 12 13 14 15 11 H 0.000000 12 O 3.973203 0.000000 13 H 4.615447 0.967794 0.000000 14 H 4.358602 0.967492 1.535926 0.000000 15 H 2.387127 2.368809 2.739010 3.175060 0.000000 16 H 2.737753 3.944429 4.007731 4.475425 2.472146 17 H 3.733948 2.890572 2.624063 3.407927 2.448615 18 H 4.018778 3.388162 3.477818 3.197772 3.879910 19 H 4.151789 4.650098 4.635228 4.718451 4.316649 20 H 2.657359 5.142927 5.553324 5.233716 4.185459 21 H 3.798084 5.164165 5.571344 4.934189 5.009379 22 H 3.056090 3.504671 4.219094 3.132221 3.896815 23 H 2.448550 4.759181 5.513812 4.626317 4.298565 16 17 18 19 20 16 H 0.000000 17 H 1.724098 0.000000 18 H 3.066332 2.486607 0.000000 19 H 2.437381 2.572751 1.754060 0.000000 20 H 2.752087 3.857691 3.063558 2.476749 0.000000 21 H 3.875527 4.339711 2.467530 2.520454 1.753595 22 H 4.152333 4.177066 2.675637 3.827827 3.065470 23 H 4.280739 4.953322 3.819300 4.315154 2.468025 21 22 23 21 H 0.000000 22 H 2.459335 0.000000 23 H 2.521198 1.752801 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1957946 1.7148771 1.1984318 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.0552367110 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.31D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000018 0.000045 0.000035 Rot= 1.000000 0.000015 0.000028 -0.000047 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7756992. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1594. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1594 212. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1594. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1281 1229. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -350.912647165 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.84164784D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000743858 -0.000173750 -0.000280956 2 6 0.000513915 -0.000085679 -0.000280181 3 6 0.000451178 -0.000177468 -0.000120713 4 6 0.000601585 -0.000252754 -0.000042033 5 6 0.001291432 -0.000680777 -0.000377859 6 6 0.000665697 -0.000038795 -0.000206806 7 6 0.000859094 -0.000374777 -0.000215980 8 1 0.000128541 -0.000008890 -0.000011302 9 1 0.000072098 -0.000087303 -0.000030026 10 1 0.000029316 -0.000003651 -0.000024126 11 1 0.000032802 -0.000027044 -0.000037205 12 8 -0.005179178 0.001641650 0.001419915 13 1 -0.000256744 0.000267577 -0.000010151 14 1 -0.000284955 0.000075286 0.000294318 15 1 0.000042428 0.000029046 0.000019182 16 1 0.000001803 -0.000021814 -0.000051205 17 1 0.000031793 -0.000010326 0.000061591 18 1 0.000030521 -0.000023266 0.000002831 19 1 0.000027451 -0.000007957 -0.000010199 20 1 0.000047723 0.000000943 -0.000035056 21 1 0.000031531 -0.000000150 -0.000022966 22 1 0.000053069 -0.000023535 -0.000008727 23 1 0.000065041 -0.000016566 -0.000032345 ------------------------------------------------------------------- Cartesian Forces: Max 0.005179178 RMS 0.000735092 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000328( 1) 3 C 2 -0.001611( 2) 1 -0.007853( 23) 4 C 3 -0.001610( 3) 2 -0.010150( 24) 1 0.001493( 44) 0 5 C 4 0.000190( 4) 3 -0.005520( 25) 2 0.005409( 45) 0 6 C 1 0.000604( 5) 2 -0.001667( 26) 3 0.003448( 46) 0 7 C 6 0.000188( 6) 1 0.001232( 27) 2 -0.003171( 47) 0 8 H 7 0.000053( 7) 6 -0.000021( 28) 1 -0.000230( 48) 0 9 H 7 -0.000073( 8) 6 0.000093( 29) 1 -0.000154( 49) 0 10 H 7 0.000022( 9) 6 0.000032( 30) 1 0.000052( 50) 0 11 H 6 -0.000046( 10) 1 0.000076( 31) 2 0.000001( 51) 0 12 O 5 -0.005967( 11) 6 -0.009182( 32) 1 -0.004732( 52) 0 13 H 12 -0.000246( 12) 5 -0.000454( 33) 6 -0.000196( 53) 0 14 H 12 -0.000075( 13) 5 -0.000670( 34) 6 -0.000297( 54) 0 15 H 5 0.000037( 14) 6 0.000083( 35) 1 0.000008( 55) 0 16 H 4 -0.000045( 15) 3 0.000039( 36) 2 -0.000053( 56) 0 17 H 4 0.000040( 16) 3 -0.000060( 37) 2 -0.000095( 57) 0 18 H 3 0.000033( 17) 2 0.000040( 38) 1 -0.000006( 58) 0 19 H 3 -0.000011( 18) 2 0.000056( 39) 1 0.000015( 59) 0 20 H 2 -0.000035( 19) 1 -0.000052( 40) 6 -0.000080( 60) 0 21 H 2 -0.000023( 20) 1 -0.000034( 41) 6 0.000052( 61) 0 22 H 1 0.000040( 21) 2 -0.000012( 42) 3 -0.000082( 62) 0 23 H 1 -0.000051( 22) 2 0.000112( 43) 3 -0.000012( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010149717 RMS 0.002525925 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.79D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.52D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.57D-09 Maximum DWI energy std dev = 0.000000001 at pt 31 Maximum DWI gradient std dev = 0.002481127 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 2.90353 # 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 -1.469475 -0.605734 -0.189089 2 6 0 -1.494351 -0.608049 1.341898 3 6 0 -0.076772 -0.605081 1.918962 4 6 0 0.749587 0.566096 1.378914 5 6 0 0.601813 0.844143 -0.050045 6 6 0 -0.627338 0.542048 -0.768634 7 6 0 -0.556656 0.588102 -2.296101 8 1 0 -0.106963 -0.328060 -2.680560 9 1 0 -1.562887 0.672090 -2.706112 10 1 0 0.031332 1.437141 -2.646423 11 1 0 -1.117519 1.503446 -0.456952 12 8 0 2.252220 -0.514340 -0.996176 13 1 0 3.023180 -0.515549 -0.411027 14 1 0 2.015020 -1.446435 -1.101636 15 1 0 1.268496 1.575187 -0.493609 16 1 0 0.401578 1.522295 1.819785 17 1 0 1.804316 0.532747 1.657604 18 1 0 0.430078 -1.539919 1.663519 19 1 0 -0.100457 -0.545962 3.007866 20 1 0 -2.043523 0.266997 1.704833 21 1 0 -2.036637 -1.486586 1.696695 22 1 0 -1.059362 -1.550300 -0.559134 23 1 0 -2.480759 -0.525351 -0.591278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531191 0.000000 3 C 2.526559 1.530537 0.000000 4 C 2.959063 2.532833 1.531723 0.000000 5 C 2.532135 2.905214 2.537265 1.463240 0.000000 6 C 1.537033 2.555148 2.973583 2.551169 1.455487 7 C 2.588046 3.942726 4.406896 3.900320 2.540152 8 H 2.853238 4.264201 4.607955 4.244116 2.965810 9 H 2.824352 4.246156 5.023048 4.695339 3.430775 10 H 3.530474 4.734682 5.002509 4.180664 2.723651 11 H 2.155055 2.799335 3.342754 2.781207 1.885830 12 O 3.809299 4.417258 3.732354 3.011030 2.337624 13 H 4.499038 4.846586 3.878990 3.089186 2.800374 14 H 3.698814 4.357687 3.769281 3.435801 2.889593 15 H 3.513635 3.971011 3.519064 2.189492 1.084270 16 H 3.473460 2.891589 2.182747 1.108962 1.999063 17 H 3.927356 3.504610 2.213922 1.091436 2.111646 18 H 2.813033 2.162232 1.093649 2.149042 2.941011 19 H 3.478262 2.173072 1.090765 2.147727 3.431676 20 H 2.162899 1.094996 2.162055 2.827923 3.226530 21 H 2.157257 1.091688 2.160446 3.475274 3.929989 22 H 1.094227 2.165867 2.828407 3.392265 2.958383 23 H 1.091289 2.171868 3.476610 3.938026 3.416239 6 7 8 9 10 6 C 0.000000 7 C 1.529795 0.000000 8 H 2.164102 1.090590 0.000000 9 H 2.155454 1.089800 1.766541 0.000000 10 H 2.182001 1.090560 1.770939 1.769293 0.000000 11 H 1.123259 2.129528 3.052879 2.438898 2.473467 12 O 3.075643 3.285570 2.904754 4.345865 3.385844 13 H 3.817417 4.193660 3.870883 5.264021 4.214398 14 H 3.323704 3.489930 2.871686 4.456895 3.825754 15 H 2.176511 2.748544 3.208893 3.705062 2.486813 16 H 2.952875 4.327985 4.892396 5.006567 4.482338 17 H 3.435063 4.605327 4.818054 5.513573 4.741946 18 H 3.371658 4.602250 4.541809 5.287586 5.253330 19 H 3.965265 5.443004 5.692602 6.022615 5.993418 20 H 2.863438 4.280346 4.830738 4.455508 4.960614 21 H 3.489890 4.736781 4.922010 4.926361 5.629152 22 H 2.146731 2.800452 2.627048 3.130826 3.804102 23 H 2.146151 2.801494 3.168426 2.597860 3.792834 11 12 13 14 15 11 H 0.000000 12 O 3.964513 0.000000 13 H 4.606934 0.967875 0.000000 14 H 4.350887 0.967567 1.536189 0.000000 15 H 2.387375 2.363559 2.730735 3.171308 0.000000 16 H 2.737069 3.937309 4.000267 4.466683 2.471060 17 H 3.735067 2.887830 2.619884 3.402200 2.449797 18 H 4.019144 3.383192 3.475234 3.188552 3.880726 19 H 4.152042 4.644184 4.631076 4.708939 4.316670 20 H 2.656992 5.134136 5.546235 5.223398 4.184971 21 H 3.797798 5.156657 5.566611 4.924246 5.009570 22 H 3.056009 3.497255 4.214238 3.123607 3.897677 23 H 2.447955 4.750279 5.506899 4.617455 4.298687 16 17 18 19 20 16 H 0.000000 17 H 1.724292 0.000000 18 H 3.066331 2.486867 0.000000 19 H 2.437471 2.571961 1.754049 0.000000 20 H 2.750910 3.857294 3.063552 2.476752 0.000000 21 H 3.874714 4.339603 2.467514 2.520463 1.753615 22 H 4.151440 4.177759 2.675579 3.827752 3.065402 23 H 4.279480 4.953676 3.819218 4.315101 2.468019 21 22 23 21 H 0.000000 22 H 2.459246 0.000000 23 H 2.521119 1.752690 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2005978 1.7174332 1.2004530 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.2479012789 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.31D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000017 0.000047 0.000037 Rot= 1.000000 0.000015 0.000028 -0.000045 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7728075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1587. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1139 819. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1587. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1295 1225. Error on total polarization charges = 0.01064 SCF Done: E(RB3LYP) = -350.912766519 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.84138943D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000743664 -0.000169487 -0.000286007 2 6 0.000520668 -0.000083032 -0.000284304 3 6 0.000460716 -0.000184226 -0.000130565 4 6 0.000608258 -0.000251854 -0.000041121 5 6 0.001325157 -0.000709437 -0.000396985 6 6 0.000674576 -0.000042849 -0.000213777 7 6 0.000860601 -0.000370751 -0.000223212 8 1 0.000131548 -0.000008098 -0.000012356 9 1 0.000072418 -0.000086839 -0.000030030 10 1 0.000028707 -0.000002887 -0.000024093 11 1 0.000034454 -0.000027608 -0.000036938 12 8 -0.005233458 0.001651641 0.001468264 13 1 -0.000262797 0.000271350 -0.000022480 14 1 -0.000292923 0.000087804 0.000312118 15 1 0.000039159 0.000030064 0.000020621 16 1 0.000001156 -0.000023526 -0.000052319 17 1 0.000031961 -0.000010348 0.000062649 18 1 0.000030825 -0.000023828 0.000001308 19 1 0.000028552 -0.000009409 -0.000010959 20 1 0.000049047 0.000001543 -0.000035177 21 1 0.000031628 0.000000451 -0.000023158 22 1 0.000051255 -0.000024023 -0.000009311 23 1 0.000064828 -0.000014651 -0.000032169 ------------------------------------------------------------------- Cartesian Forces: Max 0.005233458 RMS 0.000744436 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000298( 1) 3 C 2 -0.001633( 2) 1 -0.007862( 23) 4 C 3 -0.001635( 3) 2 -0.010288( 24) 1 0.001744( 44) 0 5 C 4 0.000157( 4) 3 -0.005562( 25) 2 0.005574( 45) 0 6 C 1 0.000620( 5) 2 -0.001554( 26) 3 0.003710( 46) 0 7 C 6 0.000197( 6) 1 0.001254( 27) 2 -0.003172( 47) 0 8 H 7 0.000054( 7) 6 -0.000020( 28) 1 -0.000236( 48) 0 9 H 7 -0.000073( 8) 6 0.000094( 29) 1 -0.000153( 49) 0 10 H 7 0.000022( 9) 6 0.000032( 30) 1 0.000050( 50) 0 11 H 6 -0.000047( 10) 1 0.000077( 31) 2 0.000005( 51) 0 12 O 5 -0.006053( 11) 6 -0.009204( 32) 1 -0.004908( 52) 0 13 H 12 -0.000258( 12) 5 -0.000447( 33) 6 -0.000207( 53) 0 14 H 12 -0.000089( 13) 5 -0.000697( 34) 6 -0.000314( 54) 0 15 H 5 0.000035( 14) 6 0.000082( 35) 1 0.000013( 55) 0 16 H 4 -0.000047( 15) 3 0.000037( 36) 2 -0.000054( 56) 0 17 H 4 0.000040( 16) 3 -0.000061( 37) 2 -0.000097( 57) 0 18 H 3 0.000034( 17) 2 0.000039( 38) 1 -0.000004( 58) 0 19 H 3 -0.000011( 18) 2 0.000059( 39) 1 0.000018( 59) 0 20 H 2 -0.000035( 19) 1 -0.000052( 40) 6 -0.000083( 60) 0 21 H 2 -0.000024( 20) 1 -0.000034( 41) 6 0.000052( 61) 0 22 H 1 0.000040( 21) 2 -0.000011( 42) 3 -0.000079( 62) 0 23 H 1 -0.000050( 22) 2 0.000111( 43) 3 -0.000009( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010287849 RMS 0.002560099 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.71D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.47D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.41D-09 Maximum DWI energy std dev = 0.000000005 at pt 69 Maximum DWI gradient std dev = 0.005200518 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 2.97445 # 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 -1.468115 -0.606040 -0.189617 2 6 0 -1.493391 -0.608198 1.341374 3 6 0 -0.075920 -0.605425 1.918714 4 6 0 0.750710 0.565626 1.378833 5 6 0 0.604256 0.842825 -0.050779 6 6 0 -0.626092 0.541961 -0.769032 7 6 0 -0.555073 0.587424 -2.296515 8 1 0 -0.104108 -0.328192 -2.680841 9 1 0 -1.561314 0.670170 -2.706787 10 1 0 0.031949 1.437106 -2.646948 11 1 0 -1.116736 1.502848 -0.457750 12 8 0 2.244976 -0.512033 -0.994143 13 1 0 3.017789 -0.509578 -0.411323 14 1 0 2.008411 -1.444900 -1.094718 15 1 0 1.269430 1.575882 -0.493203 16 1 0 0.401578 1.521821 1.818635 17 1 0 1.805028 0.532522 1.658991 18 1 0 0.430755 -1.540444 1.663529 19 1 0 -0.099823 -0.546184 3.007620 20 1 0 -2.042439 0.267037 1.704066 21 1 0 -2.035947 -1.486570 1.696188 22 1 0 -1.058265 -1.550831 -0.559345 23 1 0 -2.479348 -0.525654 -0.591976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531202 0.000000 3 C 2.526514 1.530541 0.000000 4 C 2.959058 2.532835 1.531714 0.000000 5 C 2.532432 2.905802 2.537512 1.463584 0.000000 6 C 1.537086 2.555169 2.973746 2.551366 1.456078 7 C 2.587860 3.942612 4.406885 3.900479 2.540199 8 H 2.853754 4.264590 4.607989 4.243887 2.964842 9 H 2.823746 4.245756 5.022828 4.695602 3.431310 10 H 3.530313 4.734622 5.002883 4.181269 2.724114 11 H 2.154709 2.799149 3.343007 2.781866 1.887610 12 O 3.800414 4.409000 3.725589 3.004196 2.327561 13 H 4.492415 4.840705 3.874183 3.082267 2.790004 14 H 3.689055 4.347095 3.758979 3.426730 2.880129 15 H 3.513845 3.971028 3.519291 2.189568 1.084236 16 H 3.472265 2.890617 2.182474 1.108886 1.999205 17 H 3.927740 3.504524 2.213671 1.091408 2.112215 18 H 2.813000 2.162222 1.093663 2.149175 2.940905 19 H 3.478236 2.173074 1.090778 2.147667 3.432036 20 H 2.162903 1.095004 2.162051 2.827829 3.227385 21 H 2.157319 1.091695 2.160473 3.475295 3.930477 22 H 1.094214 2.165785 2.828352 3.392391 2.958413 23 H 1.091304 2.171812 3.476549 3.938052 3.416759 6 7 8 9 10 6 C 0.000000 7 C 1.529809 0.000000 8 H 2.164405 1.090610 0.000000 9 H 2.155452 1.089812 1.766593 0.000000 10 H 2.181942 1.090577 1.770858 1.769254 0.000000 11 H 1.122912 2.129442 3.052910 2.439092 2.473132 12 O 3.066694 3.277996 2.897748 4.338041 3.380592 13 H 3.809404 4.186014 3.863917 5.256343 4.207474 14 H 3.315765 3.485127 2.868024 4.451430 3.823844 15 H 2.176713 2.749145 3.209028 3.705858 2.487817 16 H 2.951652 4.326979 4.891171 5.005767 4.481655 17 H 3.435947 4.606422 4.818690 5.514637 4.743753 18 H 3.372046 4.602351 4.541936 5.287231 5.254052 19 H 3.965365 5.442992 5.692638 6.022451 5.993741 20 H 2.863187 4.280135 4.831029 4.455291 4.960188 21 H 3.489977 4.736678 4.922624 4.925748 5.629112 22 H 2.147212 2.800553 2.627928 3.130081 3.804526 23 H 2.146091 2.801290 3.169245 2.597153 3.792353 11 12 13 14 15 11 H 0.000000 12 O 3.955828 0.000000 13 H 4.598512 0.967949 0.000000 14 H 4.342982 0.967636 1.536457 0.000000 15 H 2.387547 2.358394 2.722610 3.167497 0.000000 16 H 2.736342 3.930191 3.992975 4.457687 2.469957 17 H 3.736152 2.885094 2.615905 3.396244 2.451001 18 H 4.019475 3.378202 3.472815 3.179002 3.881541 19 H 4.152280 4.638249 4.627096 4.699097 4.316686 20 H 2.656616 5.125350 5.539306 5.212802 4.184441 21 H 3.797502 5.149165 5.562047 4.914033 5.009747 22 H 3.055927 3.489922 4.209553 3.114860 3.898573 23 H 2.447355 4.741430 5.500128 4.608443 4.298784 16 17 18 19 20 16 H 0.000000 17 H 1.724491 0.000000 18 H 3.066329 2.487134 0.000000 19 H 2.437567 2.571160 1.754036 0.000000 20 H 2.749697 3.856879 3.063546 2.476759 0.000000 21 H 3.873879 4.339493 2.467506 2.520467 1.753636 22 H 4.150557 4.178495 2.675530 3.827684 3.065333 23 H 4.278193 4.954035 3.819136 4.315049 2.468006 21 22 23 21 H 0.000000 22 H 2.459150 0.000000 23 H 2.521043 1.752577 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2054184 1.7199839 1.2024651 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.4412362532 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.31D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000014 0.000050 0.000038 Rot= 1.000000 0.000015 0.000029 -0.000043 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7718448. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1604. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1146 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1604. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1457 124. Error on total polarization charges = 0.01064 SCF Done: E(RB3LYP) = -350.912887717 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.84098776D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000743799 -0.000165521 -0.000291148 2 6 0.000527595 -0.000080311 -0.000288615 3 6 0.000470332 -0.000191104 -0.000140471 4 6 0.000615901 -0.000253314 -0.000041837 5 6 0.001356418 -0.000735841 -0.000414377 6 6 0.000682828 -0.000046700 -0.000220741 7 6 0.000866437 -0.000369472 -0.000229961 8 1 0.000133951 -0.000006269 -0.000011985 9 1 0.000072860 -0.000088152 -0.000030733 10 1 0.000027626 -0.000001487 -0.000024047 11 1 0.000036126 -0.000028039 -0.000036781 12 8 -0.005296723 0.001672447 0.001512393 13 1 -0.000262559 0.000274176 -0.000028633 14 1 -0.000303041 0.000092835 0.000327454 15 1 0.000038357 0.000031593 0.000021036 16 1 0.000000335 -0.000024177 -0.000053330 17 1 0.000032335 -0.000010385 0.000063847 18 1 0.000030794 -0.000024379 0.000000362 19 1 0.000029639 -0.000010866 -0.000011686 20 1 0.000050365 0.000002144 -0.000035331 21 1 0.000031702 0.000001013 -0.000023353 22 1 0.000050228 -0.000025067 -0.000010006 23 1 0.000064698 -0.000013124 -0.000032059 ------------------------------------------------------------------- Cartesian Forces: Max 0.005296723 RMS 0.000754926 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000270( 1) 3 C 2 -0.001657( 2) 1 -0.007884( 23) 4 C 3 -0.001660( 3) 2 -0.010435( 24) 1 0.001991( 44) 0 5 C 4 0.000125( 4) 3 -0.005606( 25) 2 0.005744( 45) 0 6 C 1 0.000635( 5) 2 -0.001449( 26) 3 0.003964( 46) 0 7 C 6 0.000205( 6) 1 0.001276( 27) 2 -0.003188( 47) 0 8 H 7 0.000053( 7) 6 -0.000019( 28) 1 -0.000242( 48) 0 9 H 7 -0.000073( 8) 6 0.000095( 29) 1 -0.000155( 49) 0 10 H 7 0.000022( 9) 6 0.000032( 30) 1 0.000047( 50) 0 11 H 6 -0.000047( 10) 1 0.000079( 31) 2 0.000007( 51) 0 12 O 5 -0.006143( 11) 6 -0.009237( 32) 1 -0.005079( 52) 0 13 H 12 -0.000262( 12) 5 -0.000442( 33) 6 -0.000215( 53) 0 14 H 12 -0.000096( 13) 5 -0.000724( 34) 6 -0.000331( 54) 0 15 H 5 0.000035( 14) 6 0.000082( 35) 1 0.000016( 55) 0 16 H 4 -0.000047( 15) 3 0.000037( 36) 2 -0.000057( 56) 0 17 H 4 0.000041( 16) 3 -0.000062( 37) 2 -0.000099( 57) 0 18 H 3 0.000035( 17) 2 0.000038( 38) 1 -0.000003( 58) 0 19 H 3 -0.000012( 18) 2 0.000061( 39) 1 0.000021( 59) 0 20 H 2 -0.000035( 19) 1 -0.000052( 40) 6 -0.000086( 60) 0 21 H 2 -0.000024( 20) 1 -0.000034( 41) 6 0.000051( 61) 0 22 H 1 0.000041( 21) 2 -0.000010( 42) 3 -0.000076( 62) 0 23 H 1 -0.000050( 22) 2 0.000111( 43) 3 -0.000006( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010434969 RMS 0.002597502 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.09D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.06D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.53D-09 Maximum DWI energy std dev = 0.000000004 at pt 67 Maximum DWI gradient std dev = 0.005484147 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 3.04537 # 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 -1.466774 -0.606336 -0.190147 2 6 0 -1.492435 -0.608340 1.340850 3 6 0 -0.075064 -0.605775 1.918454 4 6 0 0.751830 0.565160 1.378752 5 6 0 0.606719 0.841480 -0.051532 6 6 0 -0.624853 0.541872 -0.769435 7 6 0 -0.553503 0.586757 -2.296933 8 1 0 -0.101224 -0.328297 -2.681116 9 1 0 -1.559753 0.668240 -2.707469 10 1 0 0.032534 1.437100 -2.647466 11 1 0 -1.115933 1.502251 -0.458533 12 8 0 2.237757 -0.509729 -0.992081 13 1 0 3.012495 -0.503648 -0.411724 14 1 0 2.001668 -1.443320 -1.087610 15 1 0 1.270332 1.576600 -0.492796 16 1 0 0.401563 1.521340 1.817480 17 1 0 1.805734 0.532298 1.660382 18 1 0 0.431425 -1.540977 1.663517 19 1 0 -0.099179 -0.546429 3.007361 20 1 0 -2.041345 0.267089 1.703306 21 1 0 -2.035266 -1.486542 1.695684 22 1 0 -1.057210 -1.551362 -0.559561 23 1 0 -2.477959 -0.525925 -0.592664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531213 0.000000 3 C 2.526471 1.530546 0.000000 4 C 2.959062 2.532836 1.531705 0.000000 5 C 2.532737 2.906398 2.537758 1.463941 0.000000 6 C 1.537137 2.555189 2.973905 2.551569 1.456680 7 C 2.587679 3.942501 4.406872 3.900644 2.540241 8 H 2.854288 4.264986 4.608006 4.243642 2.963827 9 H 2.823136 4.245359 5.022606 4.695875 3.431852 10 H 3.530152 4.734555 5.003252 4.181877 2.724577 11 H 2.154359 2.798951 3.343239 2.782497 1.889390 12 O 3.791567 4.400752 3.718814 2.997369 2.317474 13 H 4.485922 4.834963 3.869519 3.075510 2.779725 14 H 3.679141 4.336285 3.748429 3.417460 2.870480 15 H 3.514051 3.971032 3.519513 2.189645 1.084204 16 H 3.471060 2.889626 2.182197 1.108805 1.999376 17 H 3.928137 3.504436 2.213417 1.091380 2.112790 18 H 2.812967 2.162212 1.093676 2.149317 2.940786 19 H 3.478213 2.173075 1.090790 2.147606 3.432406 20 H 2.162907 1.095012 2.162045 2.827721 3.228254 21 H 2.157383 1.091701 2.160501 3.475317 3.930971 22 H 1.094204 2.165704 2.828304 3.392543 2.958453 23 H 1.091320 2.171756 3.476491 3.938080 3.417287 6 7 8 9 10 6 C 0.000000 7 C 1.529822 0.000000 8 H 2.164695 1.090631 0.000000 9 H 2.155453 1.089824 1.766660 0.000000 10 H 2.181877 1.090594 1.770776 1.769215 0.000000 11 H 1.122563 2.129360 3.052936 2.439316 2.472781 12 O 3.057772 3.270483 2.890776 4.330271 3.375418 13 H 3.801496 4.178438 3.856959 5.248735 4.200621 14 H 3.307693 3.480313 2.864384 4.445936 3.821971 15 H 2.176905 2.749741 3.209134 3.706653 2.488816 16 H 2.950427 4.325968 4.889920 5.004967 4.480962 17 H 3.436839 4.607528 4.819307 5.515714 4.745572 18 H 3.372423 4.602446 4.542042 5.286865 5.254772 19 H 3.965467 5.442983 5.692658 6.022290 5.994064 20 H 2.862937 4.279927 4.831326 4.455085 4.959749 21 H 3.490063 4.736579 4.923254 4.925134 5.629069 22 H 2.147698 2.800667 2.628839 3.129327 3.804969 23 H 2.146029 2.801093 3.170104 2.596446 3.791866 11 12 13 14 15 11 H 0.000000 12 O 3.947148 0.000000 13 H 4.590179 0.968024 0.000000 14 H 4.334924 0.967707 1.536742 0.000000 15 H 2.387668 2.353289 2.714616 3.163633 0.000000 16 H 2.735579 3.923071 3.985837 4.448493 2.468843 17 H 3.737211 2.882365 2.612103 3.390121 2.452223 18 H 4.019782 3.373205 3.470533 3.169211 3.882362 19 H 4.152505 4.632295 4.623255 4.689004 4.316701 20 H 2.656230 5.116568 5.532512 5.201987 4.183884 21 H 3.797197 5.141689 5.557620 4.903614 5.009915 22 H 3.055848 3.482655 4.205005 3.106002 3.899494 23 H 2.446754 4.732628 5.493480 4.599309 4.298868 16 17 18 19 20 16 H 0.000000 17 H 1.724697 0.000000 18 H 3.066330 2.487410 0.000000 19 H 2.437668 2.570350 1.754019 0.000000 20 H 2.748450 3.856449 3.063540 2.476769 0.000000 21 H 3.873024 4.339383 2.467501 2.520465 1.753658 22 H 4.149679 4.179263 2.675485 3.827617 3.065265 23 H 4.276883 4.954400 3.819057 4.314996 2.467991 21 22 23 21 H 0.000000 22 H 2.459050 0.000000 23 H 2.520971 1.752467 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2102600 1.7225284 1.2044693 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.6352191514 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.32D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000012 0.000051 0.000040 Rot= 1.000000 0.000015 0.000029 -0.000041 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7708827. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 304. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1182 926. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 304. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1602 1223. Error on total polarization charges = 0.01064 SCF Done: E(RB3LYP) = -350.913010810 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.84045245D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000745401 -0.000162671 -0.000296333 2 6 0.000534572 -0.000077713 -0.000293185 3 6 0.000479577 -0.000197732 -0.000149869 4 6 0.000624049 -0.000255296 -0.000043062 5 6 0.001388446 -0.000761872 -0.000431714 6 6 0.000689853 -0.000048658 -0.000227104 7 6 0.000874404 -0.000370245 -0.000235682 8 1 0.000135967 -0.000004348 -0.000010635 9 1 0.000073566 -0.000090488 -0.000031625 10 1 0.000026368 -0.000000084 -0.000024130 11 1 0.000037422 -0.000028240 -0.000036634 12 8 -0.005363916 0.001696221 0.001556522 13 1 -0.000262786 0.000275937 -0.000034111 14 1 -0.000311923 0.000097496 0.000339730 15 1 0.000038006 0.000033204 0.000021486 16 1 -0.000000327 -0.000024895 -0.000054325 17 1 0.000032452 -0.000010334 0.000065009 18 1 0.000030302 -0.000024994 0.000000315 19 1 0.000030622 -0.000012075 -0.000012420 20 1 0.000051649 0.000002761 -0.000035569 21 1 0.000031818 0.000001653 -0.000023599 22 1 0.000049730 -0.000025638 -0.000010936 23 1 0.000064747 -0.000011989 -0.000032127 ------------------------------------------------------------------- Cartesian Forces: Max 0.005363916 RMS 0.000765983 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000246( 1) 3 C 2 -0.001680( 2) 1 -0.007914( 23) 4 C 3 -0.001685( 3) 2 -0.010579( 24) 1 0.002205( 44) 0 5 C 4 0.000097( 4) 3 -0.005656( 25) 2 0.005899( 45) 0 6 C 1 0.000650( 5) 2 -0.001361( 26) 3 0.004185( 46) 0 7 C 6 0.000210( 6) 1 0.001295( 27) 2 -0.003214( 47) 0 8 H 7 0.000052( 7) 6 -0.000021( 28) 1 -0.000247( 48) 0 9 H 7 -0.000074( 8) 6 0.000097( 29) 1 -0.000160( 49) 0 10 H 7 0.000023( 9) 6 0.000033( 30) 1 0.000043( 50) 0 11 H 6 -0.000048( 10) 1 0.000081( 31) 2 0.000010( 51) 0 12 O 5 -0.006235( 11) 6 -0.009283( 32) 1 -0.005235( 52) 0 13 H 12 -0.000265( 12) 5 -0.000437( 33) 6 -0.000221( 53) 0 14 H 12 -0.000101( 13) 5 -0.000748( 34) 6 -0.000344( 54) 0 15 H 5 0.000036( 14) 6 0.000083( 35) 1 0.000019( 55) 0 16 H 4 -0.000048( 15) 3 0.000036( 36) 2 -0.000058( 56) 0 17 H 4 0.000041( 16) 3 -0.000063( 37) 2 -0.000101( 57) 0 18 H 3 0.000035( 17) 2 0.000036( 38) 1 -0.000004( 58) 0 19 H 3 -0.000013( 18) 2 0.000063( 39) 1 0.000023( 59) 0 20 H 2 -0.000035( 19) 1 -0.000052( 40) 6 -0.000089( 60) 0 21 H 2 -0.000025( 20) 1 -0.000034( 41) 6 0.000051( 61) 0 22 H 1 0.000042( 21) 2 -0.000008( 42) 3 -0.000075( 62) 0 23 H 1 -0.000050( 22) 2 0.000111( 43) 3 -0.000004( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010578954 RMS 0.002634981 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.03D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.35D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.19D-09 Maximum DWI energy std dev = 0.000000002 at pt 55 Maximum DWI gradient std dev = 0.005670680 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 3.11629 # 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 -1.465448 -0.606624 -0.190679 2 6 0 -1.491480 -0.608475 1.340325 3 6 0 -0.074207 -0.606130 1.918183 4 6 0 0.752947 0.564697 1.378670 5 6 0 0.609201 0.840109 -0.052305 6 6 0 -0.623620 0.541783 -0.769843 7 6 0 -0.551944 0.586098 -2.297353 8 1 0 -0.098321 -0.328385 -2.681366 9 1 0 -1.558201 0.666290 -2.708157 10 1 0 0.033088 1.437115 -2.647982 11 1 0 -1.115114 1.501658 -0.459300 12 8 0 2.230557 -0.507425 -0.989992 13 1 0 3.007284 -0.497774 -0.412219 14 1 0 1.994840 -1.441695 -1.080399 15 1 0 1.271209 1.577337 -0.492384 16 1 0 0.401533 1.520850 1.816320 17 1 0 1.806436 0.532078 1.661778 18 1 0 0.432083 -1.541522 1.663502 19 1 0 -0.098528 -0.546687 3.007093 20 1 0 -2.040241 0.267154 1.702549 21 1 0 -2.034593 -1.486501 1.695183 22 1 0 -1.056181 -1.551889 -0.559788 23 1 0 -2.476587 -0.526174 -0.593345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531226 0.000000 3 C 2.526430 1.530551 0.000000 4 C 2.959075 2.532835 1.531696 0.000000 5 C 2.533052 2.907004 2.538006 1.464310 0.000000 6 C 1.537187 2.555207 2.974061 2.551778 1.457294 7 C 2.587499 3.942389 4.406856 3.900813 2.540279 8 H 2.854816 4.265366 4.607990 4.243365 2.962757 9 H 2.822519 4.244960 5.022381 4.696156 3.432404 10 H 3.529989 4.734484 5.003621 4.182492 2.725044 11 H 2.154007 2.798743 3.343454 2.783107 1.891178 12 O 3.782749 4.392510 3.712029 2.990541 2.307358 13 H 4.479538 4.829342 3.864984 3.068902 2.769525 14 H 3.669133 4.325342 3.737729 3.408067 2.860699 15 H 3.514257 3.971026 3.519731 2.189721 1.084173 16 H 3.469843 2.888615 2.181914 1.108719 1.999574 17 H 3.928545 3.504346 2.213160 1.091354 2.113371 18 H 2.812942 2.162201 1.093686 2.149474 2.940667 19 H 3.478190 2.173073 1.090803 2.147544 3.432783 20 H 2.162912 1.095021 2.162039 2.827601 3.229138 21 H 2.157448 1.091708 2.160531 3.475338 3.931472 22 H 1.094197 2.165628 2.828263 3.392713 2.958495 23 H 1.091336 2.171702 3.476434 3.938112 3.417827 6 7 8 9 10 6 C 0.000000 7 C 1.529833 0.000000 8 H 2.164960 1.090651 0.000000 9 H 2.155459 1.089836 1.766733 0.000000 10 H 2.181809 1.090611 1.770698 1.769178 0.000000 11 H 1.122214 2.129284 3.052950 2.439575 2.472421 12 O 3.048873 3.263020 2.883830 4.322543 3.370316 13 H 3.793684 4.170925 3.850001 5.241186 4.193837 14 H 3.299540 3.475490 2.860748 4.440416 3.820122 15 H 2.177093 2.750337 3.209210 3.707454 2.489821 16 H 2.949195 4.324949 4.888631 5.004171 4.480263 17 H 3.437739 4.608643 4.819896 5.516804 4.747408 18 H 3.372808 4.602548 4.542126 5.286498 5.255508 19 H 3.965569 5.442971 5.692647 6.022130 5.994387 20 H 2.862684 4.279716 4.831608 4.454886 4.959297 21 H 3.490148 4.736482 4.923877 4.924517 5.629025 22 H 2.148185 2.800782 2.629744 3.128552 3.805418 23 H 2.145966 2.800901 3.170978 2.595734 3.791373 11 12 13 14 15 11 H 0.000000 12 O 3.938472 0.000000 13 H 4.581933 0.968102 0.000000 14 H 4.326766 0.967779 1.537041 0.000000 15 H 2.387753 2.348232 2.706744 3.159740 0.000000 16 H 2.734783 3.915944 3.978840 4.439176 2.467720 17 H 3.738250 2.879641 2.608466 3.383905 2.453456 18 H 4.020081 3.368218 3.468384 3.159298 3.883201 19 H 4.152716 4.626324 4.619540 4.678762 4.316712 20 H 2.655834 5.107785 5.525836 5.191035 4.183302 21 H 3.796885 5.134224 5.553310 4.893076 5.010078 22 H 3.055769 3.475432 4.200558 3.097080 3.900429 23 H 2.446156 4.723863 5.486935 4.590104 4.298945 16 17 18 19 20 16 H 0.000000 17 H 1.724907 0.000000 18 H 3.066334 2.487702 0.000000 19 H 2.437767 2.569532 1.753990 0.000000 20 H 2.747173 3.856004 3.063530 2.476776 0.000000 21 H 3.872150 4.339272 2.467493 2.520458 1.753679 22 H 4.148801 4.180054 2.675454 3.827555 3.065202 23 H 4.275555 4.954771 3.818985 4.314944 2.467974 21 22 23 21 H 0.000000 22 H 2.458955 0.000000 23 H 2.520902 1.752361 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2151263 1.7250662 1.2064665 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.8299160581 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.32D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000011 0.000052 0.000040 Rot= 1.000000 0.000015 0.000030 -0.000040 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7699212. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 924. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 924 455. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 309. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1574 197. Error on total polarization charges = 0.01064 SCF Done: E(RB3LYP) = -350.913135802 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83978623D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.73D-02 1.34D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 7.06D-03 1.31D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.80D-05 1.45D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.74D-07 6.37D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 4.01D-10 2.02D-06. 37 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.42D-13 4.42D-08. 1 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.70D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 368 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000749576 -0.000160612 -0.000302354 2 6 0.000541501 -0.000075369 -0.000298193 3 6 0.000487856 -0.000203501 -0.000157716 4 6 0.000632664 -0.000258025 -0.000044650 5 6 0.001421211 -0.000788113 -0.000449241 6 6 0.000695786 -0.000047488 -0.000232342 7 6 0.000882515 -0.000372450 -0.000239595 8 1 0.000136672 -0.000002889 -0.000008988 9 1 0.000074424 -0.000093152 -0.000032480 10 1 0.000025227 0.000000855 -0.000024445 11 1 0.000038565 -0.000028493 -0.000036522 12 8 -0.005433556 0.001722975 0.001600663 13 1 -0.000263590 0.000276932 -0.000038941 14 1 -0.000319359 0.000101388 0.000347839 15 1 0.000037384 0.000034490 0.000022042 16 1 -0.000000934 -0.000025664 -0.000055402 17 1 0.000032598 -0.000010332 0.000066282 18 1 0.000029571 -0.000026101 0.000001288 19 1 0.000031317 -0.000012803 -0.000013026 20 1 0.000052879 0.000003350 -0.000035972 21 1 0.000031892 0.000002207 -0.000023828 22 1 0.000050814 -0.000025922 -0.000012076 23 1 0.000064988 -0.000011284 -0.000032344 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433556 RMS 0.000777417 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000227( 1) 3 C 2 -0.001702( 2) 1 -0.007949( 23) 4 C 3 -0.001711( 3) 2 -0.010717( 24) 1 0.002375( 44) 0 5 C 4 0.000074( 4) 3 -0.005713( 25) 2 0.006036( 45) 0 6 C 1 0.000663( 5) 2 -0.001288( 26) 3 0.004361( 46) 0 7 C 6 0.000212( 6) 1 0.001305( 27) 2 -0.003243( 47) 0 8 H 7 0.000050( 7) 6 -0.000023( 28) 1 -0.000250( 48) 0 9 H 7 -0.000075( 8) 6 0.000099( 29) 1 -0.000165( 49) 0 10 H 7 0.000023( 9) 6 0.000033( 30) 1 0.000040( 50) 0 11 H 6 -0.000048( 10) 1 0.000083( 31) 2 0.000012( 51) 0 12 O 5 -0.006328( 11) 6 -0.009339( 32) 1 -0.005371( 52) 0 13 H 12 -0.000268( 12) 5 -0.000432( 33) 6 -0.000226( 53) 0 14 H 12 -0.000105( 13) 5 -0.000766( 34) 6 -0.000351( 54) 0 15 H 5 0.000036( 14) 6 0.000083( 35) 1 0.000022( 55) 0 16 H 4 -0.000049( 15) 3 0.000036( 36) 2 -0.000060( 56) 0 17 H 4 0.000041( 16) 3 -0.000064( 37) 2 -0.000103( 57) 0 18 H 3 0.000035( 17) 2 0.000036( 38) 1 -0.000007( 58) 0 19 H 3 -0.000013( 18) 2 0.000064( 39) 1 0.000024( 59) 0 20 H 2 -0.000036( 19) 1 -0.000053( 40) 6 -0.000091( 60) 0 21 H 2 -0.000026( 20) 1 -0.000034( 41) 6 0.000050( 61) 0 22 H 1 0.000043( 21) 2 -0.000006( 42) 3 -0.000077( 62) 0 23 H 1 -0.000050( 22) 2 0.000111( 43) 3 -0.000002( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010716622 RMS 0.002670640 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.47D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 9.82D-07 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.24D-09 Maximum DWI energy std dev = 0.000000002 at pt 16 Maximum DWI gradient std dev = 0.004099855 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 3.18721 # 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 -1.464129 -0.606905 -0.191215 2 6 0 -1.490527 -0.608604 1.339798 3 6 0 -0.073351 -0.606488 1.917905 4 6 0 0.754063 0.564235 1.378586 5 6 0 0.611706 0.838708 -0.053099 6 6 0 -0.622398 0.541703 -0.770252 7 6 0 -0.550398 0.585446 -2.297771 8 1 0 -0.095441 -0.328477 -2.681576 9 1 0 -1.556659 0.664329 -2.708848 10 1 0 0.033622 1.437136 -2.648505 11 1 0 -1.114288 1.501073 -0.460051 12 8 0 2.223369 -0.505119 -0.987876 13 1 0 3.002138 -0.491967 -0.412812 14 1 0 1.987975 -1.440013 -1.073174 15 1 0 1.272056 1.578096 -0.491965 16 1 0 0.401491 1.520349 1.815157 17 1 0 1.807131 0.531859 1.663180 18 1 0 0.432717 -1.542088 1.663516 19 1 0 -0.097881 -0.546943 3.006819 20 1 0 -2.039130 0.267230 1.701791 21 1 0 -2.033930 -1.486449 1.694683 22 1 0 -1.055135 -1.552403 -0.560030 23 1 0 -2.475224 -0.526418 -0.594027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531241 0.000000 3 C 2.526391 1.530556 0.000000 4 C 2.959092 2.532833 1.531689 0.000000 5 C 2.533371 2.907621 2.538258 1.464692 0.000000 6 C 1.537237 2.555224 2.974220 2.551991 1.457921 7 C 2.587312 3.942272 4.406836 3.900983 2.540311 8 H 2.855298 4.265698 4.607928 4.243054 2.961633 9 H 2.821893 4.244558 5.022154 4.696443 3.432961 10 H 3.529821 4.734411 5.003993 4.183115 2.725514 11 H 2.153656 2.798526 3.343657 2.783700 1.892986 12 O 3.773947 4.384268 3.705234 2.983710 2.297202 13 H 4.473238 4.823825 3.860568 3.062436 2.759393 14 H 3.659091 4.314355 3.726981 3.398630 2.850831 15 H 3.514455 3.971005 3.519944 2.189793 1.084140 16 H 3.468613 2.887584 2.181621 1.108627 1.999801 17 H 3.928958 3.504252 2.212901 1.091327 2.113956 18 H 2.812937 2.162187 1.093693 2.149661 2.940576 19 H 3.478168 2.173068 1.090816 2.147479 3.433168 20 H 2.162917 1.095029 2.162030 2.827472 3.230040 21 H 2.157517 1.091715 2.160562 3.475360 3.931982 22 H 1.094197 2.165564 2.828218 3.392873 2.958504 23 H 1.091352 2.171649 3.476379 3.938149 3.418378 6 7 8 9 10 6 C 0.000000 7 C 1.529840 0.000000 8 H 2.165191 1.090664 0.000000 9 H 2.155466 1.089848 1.766795 0.000000 10 H 2.181741 1.090628 1.770633 1.769142 0.000000 11 H 1.121860 2.129215 3.052945 2.439860 2.472067 12 O 3.039998 3.255601 2.876926 4.314854 3.365269 13 H 3.785960 4.163460 3.843048 5.233682 4.187105 14 H 3.291354 3.470657 2.857113 4.434875 3.818265 15 H 2.177272 2.750932 3.209279 3.708257 2.490834 16 H 2.947955 4.323923 4.887300 5.003373 4.479568 17 H 3.438648 4.609766 4.820463 5.517904 4.749262 18 H 3.373229 4.602684 4.542204 5.286157 5.256289 19 H 3.965670 5.442954 5.692589 6.021965 5.994710 20 H 2.862422 4.279495 4.831842 4.454684 4.958836 21 H 3.490233 4.736381 4.924457 4.923893 5.628979 22 H 2.148658 2.800875 2.630582 3.127754 3.805845 23 H 2.145904 2.800704 3.171815 2.595017 3.790875 11 12 13 14 15 11 H 0.000000 12 O 3.929804 0.000000 13 H 4.573773 0.968169 0.000000 14 H 4.318558 0.967840 1.537334 0.000000 15 H 2.387800 2.343226 2.699002 3.155841 0.000000 16 H 2.733959 3.908804 3.971979 4.429800 2.466582 17 H 3.739275 2.876921 2.604996 3.377665 2.454703 18 H 4.020396 3.363275 3.466383 3.149400 3.884087 19 H 4.152908 4.620340 4.615952 4.668481 4.316713 20 H 2.655421 5.098993 5.519266 5.180028 4.182689 21 H 3.796565 5.126765 5.549099 4.882511 5.010230 22 H 3.055684 3.468205 4.196148 3.088117 3.901343 23 H 2.445570 4.715119 5.480467 4.580872 4.299012 16 17 18 19 20 16 H 0.000000 17 H 1.725118 0.000000 18 H 3.066347 2.488025 0.000000 19 H 2.437853 2.568706 1.753941 0.000000 20 H 2.745868 3.855547 3.063514 2.476777 0.000000 21 H 3.871256 4.339160 2.467471 2.520448 1.753701 22 H 4.147900 4.180834 2.675437 3.827492 3.065150 23 H 4.274215 4.955149 3.818927 4.314890 2.467962 21 22 23 21 H 0.000000 22 H 2.458886 0.000000 23 H 2.520832 1.752271 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2200214 1.7275976 1.2084582 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.0255598368 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.32D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000010 0.000052 0.000040 Rot= 1.000000 0.000015 0.000030 -0.000039 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7699212. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1576 1276. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 864 129. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -350.913262655 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83897832D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000758343 -0.000160570 -0.000309606 2 6 0.000548540 -0.000073633 -0.000304304 3 6 0.000493999 -0.000207831 -0.000161792 4 6 0.000642572 -0.000264571 -0.000048052 5 6 0.001451038 -0.000813698 -0.000463554 6 6 0.000701458 -0.000044140 -0.000236241 7 6 0.000887075 -0.000374808 -0.000240764 8 1 0.000136636 -0.000003350 -0.000009070 9 1 0.000074642 -0.000095051 -0.000033220 10 1 0.000025102 0.000000996 -0.000025334 11 1 0.000039944 -0.000028400 -0.000036156 12 8 -0.005510352 0.001763584 0.001639658 13 1 -0.000255911 0.000278414 -0.000036223 14 1 -0.000328719 0.000093081 0.000349768 15 1 0.000039224 0.000036055 0.000021272 16 1 -0.000001909 -0.000025416 -0.000056707 17 1 0.000033063 -0.000010413 0.000067895 18 1 0.000029551 -0.000027742 0.000002347 19 1 0.000031377 -0.000012508 -0.000013414 20 1 0.000053968 0.000003906 -0.000036733 21 1 0.000031974 0.000002709 -0.000024178 22 1 0.000052599 -0.000024933 -0.000012554 23 1 0.000065786 -0.000011679 -0.000033039 ------------------------------------------------------------------- Cartesian Forces: Max 0.005510352 RMS 0.000789683 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000210( 1) 3 C 2 -0.001724( 2) 1 -0.007984( 23) 4 C 3 -0.001737( 3) 2 -0.010848( 24) 1 0.002517( 44) 0 5 C 4 0.000053( 4) 3 -0.005770( 25) 2 0.006163( 45) 0 6 C 1 0.000673( 5) 2 -0.001221( 26) 3 0.004501( 46) 0 7 C 6 0.000215( 6) 1 0.001302( 27) 2 -0.003263( 47) 0 8 H 7 0.000050( 7) 6 -0.000023( 28) 1 -0.000249( 48) 0 9 H 7 -0.000076( 8) 6 0.000100( 29) 1 -0.000168( 49) 0 10 H 7 0.000023( 9) 6 0.000035( 30) 1 0.000040( 50) 0 11 H 6 -0.000048( 10) 1 0.000085( 31) 2 0.000014( 51) 0 12 O 5 -0.006421( 11) 6 -0.009398( 32) 1 -0.005483( 52) 0 13 H 12 -0.000260( 12) 5 -0.000432( 33) 6 -0.000230( 53) 0 14 H 12 -0.000095( 13) 5 -0.000780( 34) 6 -0.000355( 54) 0 15 H 5 0.000038( 14) 6 0.000084( 35) 1 0.000022( 55) 0 16 H 4 -0.000050( 15) 3 0.000036( 36) 2 -0.000063( 56) 0 17 H 4 0.000042( 16) 3 -0.000066( 37) 2 -0.000105( 57) 0 18 H 3 0.000036( 17) 2 0.000036( 38) 1 -0.000010( 58) 0 19 H 3 -0.000014( 18) 2 0.000064( 39) 1 0.000024( 59) 0 20 H 2 -0.000036( 19) 1 -0.000054( 40) 6 -0.000094( 60) 0 21 H 2 -0.000026( 20) 1 -0.000034( 41) 6 0.000050( 61) 0 22 H 1 0.000043( 21) 2 -0.000005( 42) 3 -0.000081( 62) 0 23 H 1 -0.000050( 22) 2 0.000113( 43) 3 -0.000003( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010847892 RMS 0.002703694 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.47D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 9.79D-07 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.70D-09 Maximum DWI energy std dev = 0.000000002 at pt 33 Maximum DWI gradient std dev = 0.002948319 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 3.25813 # 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 -1.462811 -0.607183 -0.191756 2 6 0 -1.489576 -0.608730 1.339267 3 6 0 -0.072496 -0.606849 1.917626 4 6 0 0.755180 0.563770 1.378499 5 6 0 0.614230 0.837285 -0.053907 6 6 0 -0.621182 0.541630 -0.770662 7 6 0 -0.548868 0.584799 -2.298186 8 1 0 -0.092609 -0.328577 -2.681779 9 1 0 -1.555135 0.662376 -2.709534 10 1 0 0.034146 1.437151 -2.649038 11 1 0 -1.113450 1.500495 -0.460788 12 8 0 2.216189 -0.502805 -0.985734 13 1 0 2.997048 -0.486222 -0.413446 14 1 0 1.981097 -1.438309 -1.066005 15 1 0 1.272906 1.578851 -0.491550 16 1 0 0.401437 1.519842 1.813977 17 1 0 1.807823 0.531642 1.664592 18 1 0 0.433338 -1.542669 1.663556 19 1 0 -0.097242 -0.547188 3.006542 20 1 0 -2.038013 0.267315 1.701027 21 1 0 -2.033273 -1.486388 1.694182 22 1 0 -1.054060 -1.552901 -0.560280 23 1 0 -2.473861 -0.526671 -0.594717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531257 0.000000 3 C 2.526354 1.530561 0.000000 4 C 2.959107 2.532829 1.531684 0.000000 5 C 2.533691 2.908246 2.538515 1.465082 0.000000 6 C 1.537285 2.555237 2.974383 2.552206 1.458558 7 C 2.587115 3.942145 4.406816 3.901153 2.540341 8 H 2.855747 4.266007 4.607859 4.242745 2.960501 9 H 2.821261 4.244149 5.021928 4.696732 3.433524 10 H 3.529649 4.734336 5.004371 4.183747 2.725994 11 H 2.153309 2.798303 3.343851 2.784279 1.894803 12 O 3.765147 4.376019 3.698432 2.976865 2.287010 13 H 4.467003 4.818382 3.856234 3.056062 2.749320 14 H 3.649052 4.303383 3.716264 3.389216 2.840950 15 H 3.514651 3.970984 3.520160 2.189866 1.084116 16 H 3.467365 2.886537 2.181323 1.108535 2.000039 17 H 3.929376 3.504158 2.212643 1.091302 2.114550 18 H 2.812951 2.162175 1.093699 2.149866 2.940507 19 H 3.478144 2.173059 1.090830 2.147412 3.433557 20 H 2.162922 1.095038 2.162021 2.827337 3.230952 21 H 2.157589 1.091721 2.160593 3.475381 3.932499 22 H 1.094198 2.165505 2.828162 3.393009 2.958479 23 H 1.091367 2.171600 3.476327 3.938191 3.418941 6 7 8 9 10 6 C 0.000000 7 C 1.529844 0.000000 8 H 2.165414 1.090675 0.000000 9 H 2.155474 1.089861 1.766845 0.000000 10 H 2.181676 1.090645 1.770575 1.769110 0.000000 11 H 1.121505 2.129151 3.052937 2.440161 2.471726 12 O 3.031134 3.248223 2.870100 4.307205 3.360256 13 H 3.778315 4.156062 3.836165 5.226247 4.180433 14 H 3.283175 3.465827 2.853504 4.429334 3.816396 15 H 2.177453 2.751534 3.209364 3.709069 2.491859 16 H 2.946695 4.322878 4.885955 5.002556 4.478866 17 H 3.439568 4.610904 4.821054 5.519018 4.751135 18 H 3.373682 4.602852 4.542309 5.285845 5.257104 19 H 3.965768 5.442932 5.692523 6.021796 5.995036 20 H 2.862151 4.279258 4.832046 4.454468 4.958369 21 H 3.490318 4.736272 4.925012 4.923263 5.628931 22 H 2.149117 2.800946 2.631372 3.126951 3.806247 23 H 2.145844 2.800495 3.172607 2.594291 3.790374 11 12 13 14 15 11 H 0.000000 12 O 3.921132 0.000000 13 H 4.565685 0.968261 0.000000 14 H 4.310346 0.967925 1.537679 0.000000 15 H 2.387841 2.338224 2.691336 3.151950 0.000000 16 H 2.733096 3.901642 3.965211 4.420439 2.465441 17 H 3.740288 2.874208 2.601643 3.371482 2.455959 18 H 4.020726 3.358364 3.464480 3.139578 3.885003 19 H 4.153079 4.614348 4.612447 4.658243 4.316712 20 H 2.654994 5.090187 5.512771 5.169029 4.182069 21 H 3.796241 5.119308 5.544958 4.871972 5.010383 22 H 3.055594 3.460960 4.191759 3.079134 3.902226 23 H 2.445007 4.706382 5.474061 4.571635 4.299086 16 17 18 19 20 16 H 0.000000 17 H 1.725334 0.000000 18 H 3.066369 2.488368 0.000000 19 H 2.437931 2.567874 1.753884 0.000000 20 H 2.744539 3.855081 3.063498 2.476767 0.000000 21 H 3.870347 4.339049 2.467443 2.520437 1.753723 22 H 4.146965 4.181597 2.675425 3.827424 3.065103 23 H 4.272863 4.955535 3.818881 4.314836 2.467958 21 22 23 21 H 0.000000 22 H 2.458837 0.000000 23 H 2.520760 1.752190 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2249479 1.7301227 1.2104451 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.2218877797 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.32D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000009 0.000051 0.000039 Rot= 1.000000 0.000014 0.000030 -0.000038 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7660812. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 311. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1586 925. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 311. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1294 1222. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -350.913391297 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83806685D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000770551 -0.000161106 -0.000316819 2 6 0.000555435 -0.000072491 -0.000311012 3 6 0.000499571 -0.000211509 -0.000164963 4 6 0.000651253 -0.000267531 -0.000048676 5 6 0.001488066 -0.000842301 -0.000482562 6 6 0.000705189 -0.000037565 -0.000239646 7 6 0.000889624 -0.000378006 -0.000242954 8 1 0.000132934 -0.000002888 -0.000007548 9 1 0.000075257 -0.000095756 -0.000033195 10 1 0.000024968 0.000000223 -0.000026167 11 1 0.000040282 -0.000028461 -0.000036039 12 8 -0.005576909 0.001784879 0.001688718 13 1 -0.000266042 0.000276767 -0.000046264 14 1 -0.000329211 0.000107883 0.000350495 15 1 0.000037291 0.000036369 0.000022934 16 1 -0.000001942 -0.000027383 -0.000057974 17 1 0.000032442 -0.000010196 0.000069193 18 1 0.000027619 -0.000029386 0.000006637 19 1 0.000031377 -0.000012095 -0.000013710 20 1 0.000054980 0.000004386 -0.000037641 21 1 0.000032064 0.000003207 -0.000024632 22 1 0.000058338 -0.000024539 -0.000014165 23 1 0.000066864 -0.000012504 -0.000034010 ------------------------------------------------------------------- Cartesian Forces: Max 0.005576909 RMS 0.000800899 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000196( 1) 3 C 2 -0.001740( 2) 1 -0.007996( 23) 4 C 3 -0.001766( 3) 2 -0.010953( 24) 1 0.002590( 44) 0 5 C 4 0.000036( 4) 3 -0.005839( 25) 2 0.006247( 45) 0 6 C 1 0.000682( 5) 2 -0.001165( 26) 3 0.004565( 46) 0 7 C 6 0.000216( 6) 1 0.001287( 27) 2 -0.003269( 47) 0 8 H 7 0.000048( 7) 6 -0.000024( 28) 1 -0.000243( 48) 0 9 H 7 -0.000076( 8) 6 0.000100( 29) 1 -0.000170( 49) 0 10 H 7 0.000023( 9) 6 0.000037( 30) 1 0.000041( 50) 0 11 H 6 -0.000048( 10) 1 0.000085( 31) 2 0.000015( 51) 0 12 O 5 -0.006512( 11) 6 -0.009466( 32) 1 -0.005568( 52) 0 13 H 12 -0.000274( 12) 5 -0.000424( 33) 6 -0.000229( 53) 0 14 H 12 -0.000109( 13) 5 -0.000786( 34) 6 -0.000348( 54) 0 15 H 5 0.000037( 14) 6 0.000085( 35) 1 0.000025( 55) 0 16 H 4 -0.000052( 15) 3 0.000035( 36) 2 -0.000064( 56) 0 17 H 4 0.000041( 16) 3 -0.000066( 37) 2 -0.000108( 57) 0 18 H 3 0.000036( 17) 2 0.000036( 38) 1 -0.000020( 58) 0 19 H 3 -0.000014( 18) 2 0.000064( 39) 1 0.000023( 59) 0 20 H 2 -0.000036( 19) 1 -0.000056( 40) 6 -0.000096( 60) 0 21 H 2 -0.000027( 20) 1 -0.000035( 41) 6 0.000050( 61) 0 22 H 1 0.000045( 21) 2 -0.000003( 42) 3 -0.000091( 62) 0 23 H 1 -0.000051( 22) 2 0.000116( 43) 3 -0.000004( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010952793 RMS 0.002729169 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.63D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.09D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.70D-09 Maximum DWI energy std dev = 0.000000004 at pt 35 Maximum DWI gradient std dev = 0.005838096 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 3.32905 # 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 -1.461481 -0.607461 -0.192303 2 6 0 -1.488625 -0.608852 1.338730 3 6 0 -0.071646 -0.607210 1.917351 4 6 0 0.756298 0.563301 1.378410 5 6 0 0.616781 0.835831 -0.054735 6 6 0 -0.619976 0.541572 -0.771072 7 6 0 -0.547361 0.584157 -2.298598 8 1 0 -0.089885 -0.328708 -2.681964 9 1 0 -1.553633 0.660462 -2.710205 10 1 0 0.034679 1.437139 -2.649589 11 1 0 -1.112610 1.499929 -0.461509 12 8 0 2.209012 -0.500479 -0.983563 13 1 0 2.991987 -0.480583 -0.414143 14 1 0 1.974240 -1.436540 -1.058997 15 1 0 1.273740 1.579617 -0.491127 16 1 0 0.401371 1.519322 1.812787 17 1 0 1.808508 0.531428 1.666019 18 1 0 0.433926 -1.543281 1.663676 19 1 0 -0.096626 -0.547401 3.006269 20 1 0 -2.036893 0.267409 1.700248 21 1 0 -2.032625 -1.486319 1.693676 22 1 0 -1.052891 -1.553369 -0.560542 23 1 0 -2.472484 -0.526961 -0.595428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531275 0.000000 3 C 2.526318 1.530567 0.000000 4 C 2.959116 2.532824 1.531680 0.000000 5 C 2.534007 2.908881 2.538783 1.465483 0.000000 6 C 1.537329 2.555248 2.974556 2.552425 1.459210 7 C 2.586899 3.942005 4.406800 3.901327 2.540372 8 H 2.856114 4.266255 4.607775 4.242445 2.959368 9 H 2.820630 4.243732 5.021708 4.697020 3.434090 10 H 3.529467 4.734261 5.004758 4.184388 2.726478 11 H 2.152969 2.798072 3.344041 2.784850 1.896651 12 O 3.756335 4.367758 3.691625 2.970003 2.276762 13 H 4.460795 4.812994 3.851980 3.049794 2.739293 14 H 3.639054 4.292505 3.705683 3.379896 2.831062 15 H 3.514832 3.970949 3.520375 2.189934 1.084091 16 H 3.466094 2.885471 2.181012 1.108438 2.000300 17 H 3.929791 3.504061 2.212384 1.091275 2.115152 18 H 2.813003 2.162163 1.093702 2.150113 2.940501 19 H 3.478117 2.173045 1.090845 2.147338 3.433951 20 H 2.162926 1.095047 2.162010 2.827198 3.231881 21 H 2.157665 1.091728 2.160625 3.475403 3.933023 22 H 1.094206 2.165458 2.828075 3.393079 2.958364 23 H 1.091383 2.171555 3.476279 3.938241 3.419519 6 7 8 9 10 6 C 0.000000 7 C 1.529844 0.000000 8 H 2.165615 1.090677 0.000000 9 H 2.155479 1.089874 1.766865 0.000000 10 H 2.181614 1.090662 1.770531 1.769078 0.000000 11 H 1.121146 2.129094 3.052917 2.440460 2.471419 12 O 3.022283 3.240887 2.863389 4.299602 3.355254 13 H 3.770739 4.148715 3.829362 5.218865 4.173794 14 H 3.275024 3.460968 2.849899 4.423776 3.814435 15 H 2.177629 2.752146 3.209509 3.709878 2.492897 16 H 2.945415 4.321818 4.884601 5.001714 4.478171 17 H 3.440501 4.612059 4.821689 5.520143 4.753026 18 H 3.374213 4.603100 4.542483 5.285613 5.257999 19 H 3.965862 5.442903 5.692439 6.021618 5.995362 20 H 2.861860 4.278996 4.832181 4.454226 4.957899 21 H 3.490402 4.736152 4.925497 4.922629 5.628881 22 H 2.149538 2.800967 2.632034 3.126155 3.806582 23 H 2.145787 2.800263 3.173281 2.593559 3.789873 11 12 13 14 15 11 H 0.000000 12 O 3.912461 0.000000 13 H 4.557674 0.968342 0.000000 14 H 4.302149 0.967997 1.538018 0.000000 15 H 2.387865 2.333244 2.683789 3.148076 0.000000 16 H 2.732203 3.894450 3.958552 4.411143 2.464281 17 H 3.741297 2.871502 2.598435 3.365424 2.457225 18 H 4.021108 3.353542 3.462707 3.130002 3.885995 19 H 4.153224 4.608354 4.609036 4.648165 4.316698 20 H 2.654542 5.081359 5.506340 5.158107 4.181424 21 H 3.795909 5.111846 5.540861 4.861549 5.010527 22 H 3.055487 3.453626 4.187283 3.070119 3.903029 23 H 2.444479 4.697633 5.467675 4.562410 4.299157 16 17 18 19 20 16 H 0.000000 17 H 1.725546 0.000000 18 H 3.066403 2.488755 0.000000 19 H 2.437979 2.567037 1.753800 0.000000 20 H 2.743188 3.854606 3.063476 2.476741 0.000000 21 H 3.869419 4.338937 2.467390 2.520428 1.753746 22 H 4.145961 4.182291 2.675419 3.827342 3.065072 23 H 4.271512 4.955928 3.818858 4.314781 2.467973 21 22 23 21 H 0.000000 22 H 2.458836 0.000000 23 H 2.520683 1.752135 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2299101 1.7326416 1.2124277 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.4193518041 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.32D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000008 0.000051 0.000036 Rot= 1.000000 0.000014 0.000029 -0.000038 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7641648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1588. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1138 820. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1588. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1197 1157. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -350.913521699 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83701993D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000789216 -0.000164386 -0.000325395 2 6 0.000562322 -0.000072161 -0.000319124 3 6 0.000502050 -0.000213431 -0.000162927 4 6 0.000660440 -0.000274226 -0.000050460 5 6 0.001523990 -0.000871219 -0.000499630 6 6 0.000709454 -0.000029447 -0.000242289 7 6 0.000886146 -0.000379750 -0.000243762 8 1 0.000129897 -0.000005044 -0.000008056 9 1 0.000074861 -0.000094542 -0.000032844 10 1 0.000026062 -0.000001395 -0.000027466 11 1 0.000040951 -0.000028268 -0.000035633 12 8 -0.005649334 0.001821902 0.001732425 13 1 -0.000267267 0.000275002 -0.000049307 14 1 -0.000334285 0.000109514 0.000347491 15 1 0.000037456 0.000036800 0.000023568 16 1 -0.000002550 -0.000028292 -0.000059481 17 1 0.000032134 -0.000009663 0.000071014 18 1 0.000026906 -0.000031389 0.000010259 19 1 0.000030541 -0.000010452 -0.000013642 20 1 0.000055721 0.000004790 -0.000038969 21 1 0.000032097 0.000003583 -0.000025225 22 1 0.000064569 -0.000023094 -0.000014944 23 1 0.000068624 -0.000014831 -0.000035605 ------------------------------------------------------------------- Cartesian Forces: Max 0.005649334 RMS 0.000812954 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000182( 1) 3 C 2 -0.001757( 2) 1 -0.007999( 23) 4 C 3 -0.001795( 3) 2 -0.011053( 24) 1 0.002642( 44) 0 5 C 4 0.000022( 4) 3 -0.005907( 25) 2 0.006323( 45) 0 6 C 1 0.000690( 5) 2 -0.001108( 26) 3 0.004604( 46) 0 7 C 6 0.000217( 6) 1 0.001262( 27) 2 -0.003260( 47) 0 8 H 7 0.000049( 7) 6 -0.000024( 28) 1 -0.000236( 48) 0 9 H 7 -0.000076( 8) 6 0.000099( 29) 1 -0.000167( 49) 0 10 H 7 0.000023( 9) 6 0.000040( 30) 1 0.000045( 50) 0 11 H 6 -0.000048( 10) 1 0.000086( 31) 2 0.000016( 51) 0 12 O 5 -0.006605( 11) 6 -0.009540( 32) 1 -0.005639( 52) 0 13 H 12 -0.000277( 12) 5 -0.000419( 33) 6 -0.000229( 53) 0 14 H 12 -0.000109( 13) 5 -0.000794( 34) 6 -0.000341( 54) 0 15 H 5 0.000037( 14) 6 0.000086( 35) 1 0.000026( 55) 0 16 H 4 -0.000053( 15) 3 0.000035( 36) 2 -0.000067( 56) 0 17 H 4 0.000041( 16) 3 -0.000067( 37) 2 -0.000112( 57) 0 18 H 3 0.000036( 17) 2 0.000037( 38) 1 -0.000028( 58) 0 19 H 3 -0.000014( 18) 2 0.000063( 39) 1 0.000020( 59) 0 20 H 2 -0.000037( 19) 1 -0.000059( 40) 6 -0.000097( 60) 0 21 H 2 -0.000027( 20) 1 -0.000036( 41) 6 0.000049( 61) 0 22 H 1 0.000045( 21) 2 -0.000002( 42) 3 -0.000104( 62) 0 23 H 1 -0.000052( 22) 2 0.000121( 43) 3 -0.000008( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011052595 RMS 0.002752225 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.18D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.45D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.69D-09 Maximum DWI energy std dev = 0.000000001 at pt 31 Maximum DWI gradient std dev = 0.005470910 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 3.39997 # 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 -1.460132 -0.607743 -0.192859 2 6 0 -1.487676 -0.608974 1.338186 3 6 0 -0.070805 -0.607568 1.917086 4 6 0 0.757415 0.562826 1.378319 5 6 0 0.619359 0.834346 -0.055580 6 6 0 -0.618779 0.541529 -0.771480 7 6 0 -0.545883 0.583520 -2.299007 8 1 0 -0.087282 -0.328873 -2.682148 9 1 0 -1.552161 0.658609 -2.710858 10 1 0 0.035229 1.437090 -2.650159 11 1 0 -1.111768 1.499374 -0.462212 12 8 0 2.201839 -0.498140 -0.981367 13 1 0 2.986965 -0.475064 -0.414894 14 1 0 1.967378 -1.434716 -1.052151 15 1 0 1.274571 1.580383 -0.490697 16 1 0 0.401287 1.518791 1.811579 17 1 0 1.809183 0.531227 1.667467 18 1 0 0.434487 -1.543918 1.663877 19 1 0 -0.096038 -0.547573 3.006003 20 1 0 -2.035776 0.267509 1.699449 21 1 0 -2.031984 -1.486245 1.693164 22 1 0 -1.051605 -1.553805 -0.560811 23 1 0 -2.471083 -0.527308 -0.596168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531293 0.000000 3 C 2.526281 1.530572 0.000000 4 C 2.959113 2.532817 1.531679 0.000000 5 C 2.534315 2.909528 2.539065 1.465895 0.000000 6 C 1.537370 2.555256 2.974742 2.552646 1.459877 7 C 2.586662 3.941851 4.406793 3.901505 2.540407 8 H 2.856404 4.266456 4.607699 4.242173 2.958256 9 H 2.820006 4.243310 5.021502 4.697306 3.434660 10 H 3.529273 4.734185 5.005156 4.185036 2.726967 11 H 2.152638 2.797833 3.344228 2.785412 1.898529 12 O 3.747505 4.359488 3.684822 2.963128 2.266461 13 H 4.454613 4.807664 3.847811 3.043636 2.729326 14 H 3.629062 4.281700 3.695231 3.370663 2.821161 15 H 3.514998 3.970908 3.520595 2.189999 1.084067 16 H 3.464795 2.884383 2.180689 1.108337 2.000575 17 H 3.930202 3.503964 2.212130 1.091247 2.115763 18 H 2.813090 2.162153 1.093703 2.150395 2.940553 19 H 3.478087 2.173025 1.090860 2.147259 3.434353 20 H 2.162929 1.095056 2.161998 2.827058 3.232827 21 H 2.157745 1.091735 2.160657 3.475424 3.933557 22 H 1.094219 2.165422 2.827951 3.393067 2.958149 23 H 1.091398 2.171516 3.476236 3.938298 3.420113 6 7 8 9 10 6 C 0.000000 7 C 1.529841 0.000000 8 H 2.165811 1.090676 0.000000 9 H 2.155480 1.089887 1.766866 0.000000 10 H 2.181556 1.090678 1.770496 1.769046 0.000000 11 H 1.120781 2.129044 3.052896 2.440746 2.471152 12 O 3.013445 3.233596 2.856813 4.292053 3.350251 13 H 3.763243 4.141437 3.822670 5.211557 4.167192 14 H 3.266883 3.456069 2.846297 4.418198 3.812361 15 H 2.177804 2.752776 3.209729 3.710687 2.493948 16 H 2.944108 4.320738 4.883251 5.000831 4.477474 17 H 3.441449 4.613241 4.822396 5.521285 4.754934 18 H 3.374823 4.603431 4.542743 5.285471 5.258966 19 H 3.965953 5.442872 5.692360 6.021433 5.995688 20 H 2.861549 4.278702 4.832256 4.453948 4.957426 21 H 3.490486 4.736017 4.925924 4.921995 5.628828 22 H 2.149917 2.800935 2.632574 3.125385 3.806840 23 H 2.145736 2.799999 3.173830 2.592823 3.789372 11 12 13 14 15 11 H 0.000000 12 O 3.903789 0.000000 13 H 4.549753 0.968425 0.000000 14 H 4.293955 0.968068 1.538370 0.000000 15 H 2.387884 2.328270 2.676360 3.144206 0.000000 16 H 2.731270 3.887229 3.952009 4.401908 2.463106 17 H 3.742298 2.868815 2.595385 3.359506 2.458498 18 H 4.021540 3.348807 3.461053 3.120655 3.887055 19 H 4.153337 4.602369 4.605725 4.638245 4.316674 20 H 2.654065 5.072512 5.499981 5.147244 4.180763 21 H 3.795571 5.104383 5.536808 4.851217 5.010665 22 H 3.055362 3.446185 4.182705 3.061022 3.903735 23 H 2.443997 4.688863 5.461308 4.553158 4.299234 16 17 18 19 20 16 H 0.000000 17 H 1.725752 0.000000 18 H 3.066449 2.489183 0.000000 19 H 2.438000 2.566195 1.753699 0.000000 20 H 2.741816 3.854125 3.063451 2.476696 0.000000 21 H 3.868472 4.338827 2.467319 2.520424 1.753769 22 H 4.144873 4.182904 2.675407 3.827240 3.065054 23 H 4.270161 4.956331 3.818853 4.314728 2.468012 21 22 23 21 H 0.000000 22 H 2.458884 0.000000 23 H 2.520597 1.752103 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2349085 1.7351521 1.2144056 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.6177838196 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.32D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000008 0.000050 0.000034 Rot= 1.000000 0.000014 0.000029 -0.000038 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7641648. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1594. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 1570 1273. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1206 339. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -350.913653902 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83584514D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000813350 -0.000169969 -0.000334799 2 6 0.000569102 -0.000072755 -0.000328428 3 6 0.000502189 -0.000214237 -0.000157225 4 6 0.000668658 -0.000281311 -0.000051662 5 6 0.001562683 -0.000901661 -0.000516998 6 6 0.000714164 -0.000020065 -0.000244853 7 6 0.000879456 -0.000381020 -0.000244980 8 1 0.000125964 -0.000007675 -0.000008914 9 1 0.000074064 -0.000092097 -0.000032248 10 1 0.000027738 -0.000003487 -0.000028908 11 1 0.000041538 -0.000027990 -0.000035147 12 8 -0.005723421 0.001861495 0.001775765 13 1 -0.000270062 0.000273344 -0.000051487 14 1 -0.000340444 0.000111674 0.000343681 15 1 0.000038004 0.000037111 0.000024252 16 1 -0.000003446 -0.000029204 -0.000061255 17 1 0.000033375 -0.000009977 0.000072339 18 1 0.000026364 -0.000033230 0.000014130 19 1 0.000029282 -0.000008235 -0.000013351 20 1 0.000056272 0.000005107 -0.000040638 21 1 0.000032127 0.000003879 -0.000026002 22 1 0.000072057 -0.000021442 -0.000015536 23 1 0.000070987 -0.000018254 -0.000037737 ------------------------------------------------------------------- Cartesian Forces: Max 0.005723421 RMS 0.000825399 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000168( 1) 3 C 2 -0.001773( 2) 1 -0.007993( 23) 4 C 3 -0.001825( 3) 2 -0.011148( 24) 1 0.002677( 44) 0 5 C 4 0.000008( 4) 3 -0.005977( 25) 2 0.006392( 45) 0 6 C 1 0.000697( 5) 2 -0.001050( 26) 3 0.004616( 46) 0 7 C 6 0.000220( 6) 1 0.001231( 27) 2 -0.003240( 47) 0 8 H 7 0.000051( 7) 6 -0.000024( 28) 1 -0.000227( 48) 0 9 H 7 -0.000075( 8) 6 0.000098( 29) 1 -0.000163( 49) 0 10 H 7 0.000022( 9) 6 0.000042( 30) 1 0.000050( 50) 0 11 H 6 -0.000048( 10) 1 0.000086( 31) 2 0.000018( 51) 0 12 O 5 -0.006703( 11) 6 -0.009622( 32) 1 -0.005703( 52) 0 13 H 12 -0.000280( 12) 5 -0.000416( 33) 6 -0.000226( 53) 0 14 H 12 -0.000108( 13) 5 -0.000803( 34) 6 -0.000332( 54) 0 15 H 5 0.000037( 14) 6 0.000088( 35) 1 0.000026( 55) 0 16 H 4 -0.000055( 15) 3 0.000035( 36) 2 -0.000070( 56) 0 17 H 4 0.000043( 16) 3 -0.000068( 37) 2 -0.000113( 57) 0 18 H 3 0.000036( 17) 2 0.000039( 38) 1 -0.000036( 58) 0 19 H 3 -0.000014( 18) 2 0.000060( 39) 1 0.000016( 59) 0 20 H 2 -0.000037( 19) 1 -0.000062( 40) 6 -0.000099( 60) 0 21 H 2 -0.000028( 20) 1 -0.000037( 41) 6 0.000049( 61) 0 22 H 1 0.000046( 21) 2 -0.000002( 42) 3 -0.000118( 62) 0 23 H 1 -0.000054( 22) 2 0.000127( 43) 3 -0.000014( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011148309 RMS 0.002773695 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.34D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.56D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.54D-09 Maximum DWI energy std dev = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.005137580 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 3.47089 # 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 -1.458758 -0.608032 -0.193423 2 6 0 -1.486729 -0.609095 1.337633 3 6 0 -0.069976 -0.607922 1.916835 4 6 0 0.758532 0.562346 1.378228 5 6 0 0.621967 0.832830 -0.056442 6 6 0 -0.617590 0.541505 -0.771887 7 6 0 -0.544439 0.582891 -2.299413 8 1 0 -0.084814 -0.329076 -2.682339 9 1 0 -1.550724 0.656837 -2.711487 10 1 0 0.035804 1.436996 -2.650748 11 1 0 -1.110924 1.498830 -0.462896 12 8 0 2.194673 -0.495784 -0.979150 13 1 0 2.981952 -0.469663 -0.415664 14 1 0 1.960497 -1.432832 -1.045467 15 1 0 1.275404 1.581147 -0.490261 16 1 0 0.401196 1.518252 1.810355 17 1 0 1.809855 0.531021 1.668922 18 1 0 0.435022 -1.544577 1.664164 19 1 0 -0.095486 -0.547697 3.005749 20 1 0 -2.034666 0.267613 1.698626 21 1 0 -2.031352 -1.486167 1.692642 22 1 0 -1.050181 -1.554205 -0.561085 23 1 0 -2.469650 -0.527727 -0.596944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531312 0.000000 3 C 2.526243 1.530577 0.000000 4 C 2.959096 2.532809 1.531682 0.000000 5 C 2.534613 2.910188 2.539365 1.466318 0.000000 6 C 1.537406 2.555261 2.974944 2.552870 1.460560 7 C 2.586401 3.941681 4.406801 3.901692 2.540451 8 H 2.856614 4.266609 4.607643 4.241942 2.957178 9 H 2.819397 4.242883 5.021314 4.697591 3.435233 10 H 3.529066 4.734109 5.005567 4.185690 2.727458 11 H 2.152317 2.797585 3.344412 2.785966 1.900440 12 O 3.738653 4.351212 3.678035 2.956243 2.256106 13 H 4.448420 4.802354 3.843687 3.037546 2.719386 14 H 3.619058 4.270958 3.684906 3.361510 2.811238 15 H 3.515147 3.970861 3.520821 2.190060 1.084046 16 H 3.463471 2.883285 2.180356 1.108232 2.000868 17 H 3.930599 3.503868 2.211881 1.091222 2.116377 18 H 2.813210 2.162147 1.093705 2.150708 2.940663 19 H 3.478052 2.173001 1.090876 2.147177 3.434764 20 H 2.162931 1.095065 2.161985 2.826920 3.233795 21 H 2.157829 1.091742 2.160688 3.475445 3.934100 22 H 1.094237 2.165396 2.827780 3.392958 2.957817 23 H 1.091413 2.171485 3.476198 3.938366 3.420724 6 7 8 9 10 6 C 0.000000 7 C 1.529836 0.000000 8 H 2.166007 1.090674 0.000000 9 H 2.155479 1.089901 1.766852 0.000000 10 H 2.181501 1.090695 1.770468 1.769014 0.000000 11 H 1.120413 2.129001 3.052878 2.441012 2.470932 12 O 3.004622 3.226356 2.850387 4.284569 3.345235 13 H 3.755803 4.134224 3.816102 5.204321 4.160617 14 H 3.258740 3.451119 2.842697 4.412598 3.810156 15 H 2.177980 2.753430 3.210039 3.711495 2.495014 16 H 2.942777 4.319643 4.881918 4.999908 4.476779 17 H 3.442405 4.614442 4.823175 5.522437 4.756848 18 H 3.375511 4.603847 4.543100 5.285427 5.260002 19 H 3.966042 5.442842 5.692297 6.021246 5.996016 20 H 2.861216 4.278375 4.832268 4.453627 4.956951 21 H 3.490570 4.735865 4.926290 4.921364 5.628771 22 H 2.150249 2.800846 2.632982 3.124657 3.807013 23 H 2.145690 2.799698 3.174236 2.592086 3.788872 11 12 13 14 15 11 H 0.000000 12 O 3.895122 0.000000 13 H 4.541897 0.968507 0.000000 14 H 4.285750 0.968140 1.538738 0.000000 15 H 2.387904 2.323297 2.669024 3.140330 0.000000 16 H 2.730303 3.879979 3.945538 4.392725 2.461915 17 H 3.743295 2.866130 2.592427 3.353703 2.459771 18 H 4.022022 3.344166 3.459476 3.111536 3.888179 19 H 4.153418 4.596405 4.602475 4.628486 4.316642 20 H 2.653558 5.063652 5.493655 5.136427 4.180091 21 H 3.795226 5.096923 5.532762 4.840966 5.010800 22 H 3.055217 3.438620 4.177975 3.051809 3.904330 23 H 2.443571 4.680066 5.454924 4.543853 4.299321 16 17 18 19 20 16 H 0.000000 17 H 1.725963 0.000000 18 H 3.066503 2.489638 0.000000 19 H 2.437992 2.565359 1.753585 0.000000 20 H 2.740438 3.853649 3.063426 2.476634 0.000000 21 H 3.867516 4.338720 2.467231 2.520427 1.753793 22 H 4.143695 4.183409 2.675379 3.827114 3.065049 23 H 4.268826 4.956740 3.818863 4.314678 2.468080 21 22 23 21 H 0.000000 22 H 2.458986 0.000000 23 H 2.520500 1.752095 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2399441 1.7376529 1.2163778 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.8171777122 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.32D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000007 0.000049 0.000032 Rot= 1.000000 0.000013 0.000029 -0.000038 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7651227. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1594. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1594 222. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1594. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1205 339. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -350.913788020 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83614223D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.56D-02 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 6.93D-03 1.33D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.64D-05 1.48D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.72D-07 6.38D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 4.07D-10 2.02D-06. 37 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.43D-13 4.30D-08. 1 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.75D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 368 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000842370 -0.000177733 -0.000345099 2 6 0.000575672 -0.000074180 -0.000338877 3 6 0.000500741 -0.000214105 -0.000148991 4 6 0.000678171 -0.000289437 -0.000052792 5 6 0.001604227 -0.000933948 -0.000535426 6 6 0.000719659 -0.000009707 -0.000247545 7 6 0.000870589 -0.000381744 -0.000246822 8 1 0.000121164 -0.000010222 -0.000010127 9 1 0.000072984 -0.000088782 -0.000031531 10 1 0.000029805 -0.000005848 -0.000030444 11 1 0.000042114 -0.000027743 -0.000034579 12 8 -0.005801833 0.001904831 0.001818375 13 1 -0.000272962 0.000271362 -0.000051851 14 1 -0.000348073 0.000113935 0.000340568 15 1 0.000038789 0.000037306 0.000025006 16 1 -0.000003872 -0.000030079 -0.000062995 17 1 0.000033936 -0.000010458 0.000073732 18 1 0.000025796 -0.000034798 0.000018099 19 1 0.000027709 -0.000005672 -0.000012865 20 1 0.000056630 0.000005326 -0.000042636 21 1 0.000032143 0.000004090 -0.000026947 22 1 0.000080362 -0.000019790 -0.000015919 23 1 0.000073880 -0.000022604 -0.000040336 ------------------------------------------------------------------- Cartesian Forces: Max 0.005801833 RMS 0.000838608 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000153( 1) 3 C 2 -0.001791( 2) 1 -0.007978( 23) 4 C 3 -0.001856( 3) 2 -0.011246( 24) 1 0.002712( 44) 0 5 C 4 -0.000005( 4) 3 -0.006050( 25) 2 0.006464( 45) 0 6 C 1 0.000705( 5) 2 -0.000987( 26) 3 0.004621( 46) 0 7 C 6 0.000224( 6) 1 0.001196( 27) 2 -0.003209( 47) 0 8 H 7 0.000052( 7) 6 -0.000023( 28) 1 -0.000216( 48) 0 9 H 7 -0.000073( 8) 6 0.000097( 29) 1 -0.000157( 49) 0 10 H 7 0.000022( 9) 6 0.000045( 30) 1 0.000056( 50) 0 11 H 6 -0.000047( 10) 1 0.000087( 31) 2 0.000020( 51) 0 12 O 5 -0.006807( 11) 6 -0.009710( 32) 1 -0.005769( 52) 0 13 H 12 -0.000283( 12) 5 -0.000416( 33) 6 -0.000222( 53) 0 14 H 12 -0.000108( 13) 5 -0.000815( 34) 6 -0.000323( 54) 0 15 H 5 0.000037( 14) 6 0.000090( 35) 1 0.000026( 55) 0 16 H 4 -0.000056( 15) 3 0.000036( 36) 2 -0.000072( 56) 0 17 H 4 0.000044( 16) 3 -0.000070( 37) 2 -0.000115( 57) 0 18 H 3 0.000036( 17) 2 0.000041( 38) 1 -0.000044( 58) 0 19 H 3 -0.000013( 18) 2 0.000057( 39) 1 0.000011( 59) 0 20 H 2 -0.000038( 19) 1 -0.000066( 40) 6 -0.000099( 60) 0 21 H 2 -0.000028( 20) 1 -0.000039( 41) 6 0.000049( 61) 0 22 H 1 0.000048( 21) 2 -0.000002( 42) 3 -0.000135( 62) 0 23 H 1 -0.000057( 22) 2 0.000135( 43) 3 -0.000021( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011246030 RMS 0.002795589 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.10D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.40D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.25D-09 Maximum DWI energy std dev = 0.000000007 at pt 66 Maximum DWI gradient std dev = 0.003396708 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 3.54181 # 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 -1.457354 -0.608330 -0.193995 2 6 0 -1.485786 -0.609217 1.337072 3 6 0 -0.069163 -0.608269 1.916603 4 6 0 0.759648 0.561861 1.378138 5 6 0 0.624607 0.831280 -0.057325 6 6 0 -0.616412 0.541499 -0.772293 7 6 0 -0.543033 0.582270 -2.299817 8 1 0 -0.082501 -0.329317 -2.682549 9 1 0 -1.549329 0.655164 -2.712090 10 1 0 0.036410 1.436856 -2.651357 11 1 0 -1.110083 1.498297 -0.463558 12 8 0 2.187519 -0.493413 -0.976914 13 1 0 2.976936 -0.464389 -0.416445 14 1 0 1.953572 -1.430881 -1.038918 15 1 0 1.276234 1.581910 -0.489813 16 1 0 0.401103 1.517702 1.809120 17 1 0 1.810525 0.530806 1.670380 18 1 0 0.435528 -1.545257 1.664539 19 1 0 -0.094974 -0.547770 3.005510 20 1 0 -2.033567 0.267719 1.697774 21 1 0 -2.030730 -1.486087 1.692110 22 1 0 -1.048588 -1.554563 -0.561366 23 1 0 -2.468179 -0.528234 -0.597764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531331 0.000000 3 C 2.526202 1.530581 0.000000 4 C 2.959062 2.532802 1.531691 0.000000 5 C 2.534900 2.910865 2.539687 1.466757 0.000000 6 C 1.537438 2.555265 2.975165 2.553098 1.461260 7 C 2.586116 3.941495 4.406828 3.901890 2.540504 8 H 2.856741 4.266720 4.607622 4.241767 2.956144 9 H 2.818808 4.242453 5.021150 4.697876 3.435810 10 H 3.528844 4.734032 5.005990 4.186349 2.727948 11 H 2.152008 2.797327 3.344593 2.786512 1.902390 12 O 3.729781 4.342938 3.671272 2.949354 2.245696 13 H 4.442199 4.797050 3.839600 3.031515 2.709461 14 H 3.609002 4.260240 3.674676 3.352407 2.801257 15 H 3.515275 3.970806 3.521053 2.190114 1.084024 16 H 3.462130 2.882181 2.180013 1.108121 2.001186 17 H 3.930974 3.503772 2.211638 1.091198 2.116991 18 H 2.813358 2.162141 1.093707 2.151053 2.940832 19 H 3.478014 2.172975 1.090892 2.147091 3.435190 20 H 2.162932 1.095074 2.161972 2.826789 3.234790 21 H 2.157918 1.091749 2.160719 3.475468 3.934657 22 H 1.094261 2.165383 2.827556 3.392734 2.957345 23 H 1.091427 2.171461 3.476165 3.938447 3.421357 6 7 8 9 10 6 C 0.000000 7 C 1.529829 0.000000 8 H 2.166208 1.090671 0.000000 9 H 2.155474 1.089915 1.766822 0.000000 10 H 2.181450 1.090711 1.770446 1.768982 0.000000 11 H 1.120040 2.128966 3.052870 2.441251 2.470766 12 O 2.995821 3.219174 2.844136 4.277160 3.340205 13 H 3.748412 4.127078 3.809676 5.197159 4.154066 14 H 3.250567 3.446110 2.839112 4.406972 3.807805 15 H 2.178155 2.754110 3.210457 3.712301 2.496092 16 H 2.941429 4.318540 4.880618 4.998950 4.476091 17 H 3.443369 4.615663 4.824038 5.523597 4.758763 18 H 3.376281 4.604353 4.543571 5.285489 5.261107 19 H 3.966131 5.442815 5.692265 6.021059 5.996344 20 H 2.860859 4.278010 4.832219 4.453258 4.956473 21 H 3.490656 4.735697 4.926596 4.920740 5.628709 22 H 2.150521 2.800689 2.633244 3.123980 3.807082 23 H 2.145653 2.799356 3.174485 2.591350 3.788375 11 12 13 14 15 11 H 0.000000 12 O 3.886467 0.000000 13 H 4.534102 0.968580 0.000000 14 H 4.277511 0.968205 1.539108 0.000000 15 H 2.387926 2.318334 2.661787 3.136432 0.000000 16 H 2.729309 3.872706 3.939129 4.383562 2.460705 17 H 3.744287 2.863445 2.589550 3.347981 2.461040 18 H 4.022553 3.339629 3.457966 3.102615 3.889369 19 H 4.153464 4.590471 4.599278 4.618855 4.316599 20 H 2.653017 5.054785 5.487353 5.125622 4.179404 21 H 3.794870 5.089471 5.528706 4.830758 5.010928 22 H 3.055045 3.430905 4.173048 3.042419 3.904789 23 H 2.443207 4.671241 5.448508 4.534454 4.299417 16 17 18 19 20 16 H 0.000000 17 H 1.726175 0.000000 18 H 3.066563 2.490119 0.000000 19 H 2.437953 2.564532 1.753458 0.000000 20 H 2.739065 3.853182 3.063400 2.476557 0.000000 21 H 3.866556 4.338614 2.467122 2.520439 1.753817 22 H 4.142417 4.183776 2.675320 3.826958 3.065063 23 H 4.267520 4.957152 3.818883 4.314634 2.468182 21 22 23 21 H 0.000000 22 H 2.459155 0.000000 23 H 2.520390 1.752118 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2450148 1.7401426 1.2183431 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.0175147899 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.32D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000005 0.000048 0.000030 Rot= 1.000000 0.000013 0.000029 -0.000038 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7670403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1596. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1401 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1596. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1586 284. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -350.913924205 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83715036D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000877321 -0.000187935 -0.000356965 2 6 0.000582089 -0.000076523 -0.000350742 3 6 0.000498016 -0.000213148 -0.000138471 4 6 0.000689691 -0.000300765 -0.000055207 5 6 0.001645701 -0.000967670 -0.000552868 6 6 0.000726853 0.000001276 -0.000250613 7 6 0.000858944 -0.000381127 -0.000249716 8 1 0.000116372 -0.000012909 -0.000011358 9 1 0.000071786 -0.000084594 -0.000030650 10 1 0.000032129 -0.000008497 -0.000032049 11 1 0.000043401 -0.000027622 -0.000033917 12 8 -0.005891189 0.001956716 0.001856960 13 1 -0.000269039 0.000270118 -0.000045343 14 1 -0.000358113 0.000110838 0.000337805 15 1 0.000041942 0.000038323 0.000024452 16 1 -0.000004450 -0.000029703 -0.000064856 17 1 0.000034481 -0.000011338 0.000075793 18 1 0.000025677 -0.000035798 0.000021358 19 1 0.000025754 -0.000002721 -0.000012123 20 1 0.000056781 0.000005496 -0.000045038 21 1 0.000032131 0.000004133 -0.000028053 22 1 0.000086278 -0.000018366 -0.000014811 23 1 0.000077445 -0.000028184 -0.000043590 ------------------------------------------------------------------- Cartesian Forces: Max 0.005891189 RMS 0.000853213 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000135( 1) 3 C 2 -0.001811( 2) 1 -0.007960( 23) 4 C 3 -0.001888( 3) 2 -0.011353( 24) 1 0.002770( 44) 0 5 C 4 -0.000020( 4) 3 -0.006122( 25) 2 0.006556( 45) 0 6 C 1 0.000715( 5) 2 -0.000915( 26) 3 0.004638( 46) 0 7 C 6 0.000229( 6) 1 0.001159( 27) 2 -0.003170( 47) 0 8 H 7 0.000053( 7) 6 -0.000021( 28) 1 -0.000205( 48) 0 9 H 7 -0.000072( 8) 6 0.000095( 29) 1 -0.000149( 49) 0 10 H 7 0.000022( 9) 6 0.000048( 30) 1 0.000063( 50) 0 11 H 6 -0.000047( 10) 1 0.000088( 31) 2 0.000023( 51) 0 12 O 5 -0.006920( 11) 6 -0.009799( 32) 1 -0.005843( 52) 0 13 H 12 -0.000276( 12) 5 -0.000420( 33) 6 -0.000218( 53) 0 14 H 12 -0.000102( 13) 5 -0.000830( 34) 6 -0.000316( 54) 0 15 H 5 0.000040( 14) 6 0.000093( 35) 1 0.000024( 55) 0 16 H 4 -0.000057( 15) 3 0.000038( 36) 2 -0.000075( 56) 0 17 H 4 0.000044( 16) 3 -0.000073( 37) 2 -0.000118( 57) 0 18 H 3 0.000036( 17) 2 0.000043( 38) 1 -0.000050( 58) 0 19 H 3 -0.000012( 18) 2 0.000053( 39) 1 0.000005( 59) 0 20 H 2 -0.000039( 19) 1 -0.000070( 40) 6 -0.000100( 60) 0 21 H 2 -0.000029( 20) 1 -0.000041( 41) 6 0.000049( 61) 0 22 H 1 0.000048( 21) 2 -0.000004( 42) 3 -0.000147( 62) 0 23 H 1 -0.000060( 22) 2 0.000144( 43) 3 -0.000031( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011353059 RMS 0.002819768 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.08D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.39D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.79D-09 Maximum DWI energy std dev = 0.000000002 at pt 75 Maximum DWI gradient std dev = 0.002318678 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 3.61273 # 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 -1.455919 -0.608640 -0.194577 2 6 0 -1.484848 -0.609342 1.336500 3 6 0 -0.068367 -0.608609 1.916389 4 6 0 0.760764 0.561367 1.378045 5 6 0 0.627275 0.829703 -0.058222 6 6 0 -0.615239 0.541507 -0.772697 7 6 0 -0.541666 0.581661 -2.300220 8 1 0 -0.080324 -0.329590 -2.682775 9 1 0 -1.547975 0.653592 -2.712668 10 1 0 0.037045 1.436672 -2.651984 11 1 0 -1.109238 1.497771 -0.464197 12 8 0 2.180376 -0.491024 -0.974660 13 1 0 2.971916 -0.459227 -0.417181 14 1 0 1.946605 -1.428885 -1.032504 15 1 0 1.277086 1.582657 -0.489365 16 1 0 0.401010 1.517151 1.807861 17 1 0 1.811190 0.530579 1.671852 18 1 0 0.436017 -1.545942 1.664976 19 1 0 -0.094501 -0.547794 3.005287 20 1 0 -2.032483 0.267825 1.696892 21 1 0 -2.030118 -1.486008 1.691563 22 1 0 -1.046892 -1.554910 -0.561634 23 1 0 -2.466669 -0.528821 -0.598626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531350 0.000000 3 C 2.526158 1.530586 0.000000 4 C 2.959010 2.532797 1.531704 0.000000 5 C 2.535177 2.911557 2.540029 1.467204 0.000000 6 C 1.537467 2.555267 2.975403 2.553326 1.461975 7 C 2.585809 3.941296 4.406875 3.902099 2.540571 8 H 2.856792 4.266793 4.607635 4.241639 2.955154 9 H 2.818242 4.242021 5.021011 4.698161 3.436395 10 H 3.528610 4.733955 5.006427 4.187011 2.728439 11 H 2.151709 2.797055 3.344763 2.787044 1.904365 12 O 3.720888 4.334666 3.664537 2.942457 2.235241 13 H 4.435944 4.791731 3.835516 3.025499 2.699544 14 H 3.598901 4.249553 3.664550 3.343362 2.791250 15 H 3.515394 3.970758 3.521298 2.190170 1.084010 16 H 3.460770 2.881079 2.179667 1.108011 2.001512 17 H 3.931333 3.503677 2.211398 1.091176 2.117614 18 H 2.813519 2.162138 1.093711 2.151404 2.941034 19 H 3.477972 2.172948 1.090908 2.147005 3.435629 20 H 2.162932 1.095084 2.161960 2.826670 3.235807 21 H 2.158009 1.091756 2.160750 3.475494 3.935226 22 H 1.094285 2.165368 2.827294 3.392433 2.956795 23 H 1.091440 2.171443 3.476135 3.938536 3.422004 6 7 8 9 10 6 C 0.000000 7 C 1.529821 0.000000 8 H 2.166412 1.090670 0.000000 9 H 2.155469 1.089930 1.766788 0.000000 10 H 2.181401 1.090728 1.770425 1.768950 0.000000 11 H 1.119664 2.128938 3.052868 2.441464 2.470649 12 O 2.987034 3.212051 2.838042 4.269827 3.335160 13 H 3.741062 4.120017 3.803406 5.190091 4.147559 14 H 3.242374 3.441059 2.835540 4.401336 3.805332 15 H 2.178339 2.754822 3.210965 3.713112 2.497184 16 H 2.940055 4.317420 4.879339 4.997945 4.475396 17 H 3.444343 4.616915 4.824987 5.524775 4.760688 18 H 3.377104 4.604925 4.544123 5.285635 5.262252 19 H 3.966221 5.442796 5.692263 6.020873 5.996676 20 H 2.860482 4.277609 4.832113 4.452839 4.955993 21 H 3.490742 4.735512 4.926848 4.920122 5.628643 22 H 2.150776 2.800512 2.633420 3.123381 3.807104 23 H 2.145623 2.798969 3.174589 2.590612 3.787879 11 12 13 14 15 11 H 0.000000 12 O 3.877813 0.000000 13 H 4.526353 0.968674 0.000000 14 H 4.269246 0.968287 1.539520 0.000000 15 H 2.387965 2.313352 2.654610 3.132514 0.000000 16 H 2.728273 3.865403 3.932741 4.374434 2.459482 17 H 3.745273 2.860769 2.586709 3.342361 2.462316 18 H 4.023105 3.335164 3.456459 3.093861 3.890592 19 H 4.153474 4.584569 4.596090 4.609359 4.316557 20 H 2.652443 5.045912 5.481052 5.114838 4.178726 21 H 3.794504 5.082027 5.524620 4.820594 5.011062 22 H 3.054871 3.423113 4.167998 3.032923 3.905178 23 H 2.442901 4.662387 5.442056 4.524970 4.299532 16 17 18 19 20 16 H 0.000000 17 H 1.726393 0.000000 18 H 3.066624 2.490599 0.000000 19 H 2.437901 2.563707 1.753334 0.000000 20 H 2.737703 3.852725 3.063374 2.476470 0.000000 21 H 3.865601 4.338508 2.467006 2.520461 1.753842 22 H 4.141073 4.184060 2.675236 3.826781 3.065076 23 H 4.266235 4.957568 3.818902 4.314594 2.468312 21 22 23 21 H 0.000000 22 H 2.459345 0.000000 23 H 2.520268 1.752139 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2501198 1.7426211 1.2203015 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.2185603630 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.33D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000003 0.000047 0.000029 Rot= 1.000000 0.000012 0.000029 -0.000038 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7660812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1362 310. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 303. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 898 309. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -350.914062603 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83803320D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000910156 -0.000198485 -0.000368229 2 6 0.000588190 -0.000078911 -0.000362823 3 6 0.000494384 -0.000211678 -0.000128463 4 6 0.000699843 -0.000307357 -0.000054562 5 6 0.001697902 -0.001004937 -0.000576691 6 6 0.000734069 0.000012026 -0.000254124 7 6 0.000848038 -0.000380091 -0.000253102 8 1 0.000109902 -0.000014590 -0.000012900 9 1 0.000070867 -0.000080500 -0.000029666 10 1 0.000034221 -0.000011100 -0.000033485 11 1 0.000043590 -0.000027790 -0.000033243 12 8 -0.005971838 0.001997852 0.001907095 13 1 -0.000282458 0.000267080 -0.000049808 14 1 -0.000362347 0.000123151 0.000337406 15 1 0.000041213 0.000037724 0.000026517 16 1 -0.000003871 -0.000031624 -0.000066703 17 1 0.000034702 -0.000012069 0.000077104 18 1 0.000024873 -0.000037044 0.000025591 19 1 0.000024199 -0.000000315 -0.000011587 20 1 0.000056935 0.000005592 -0.000047418 21 1 0.000032161 0.000004197 -0.000029206 22 1 0.000094407 -0.000018209 -0.000015214 23 1 0.000080864 -0.000032920 -0.000046488 ------------------------------------------------------------------- Cartesian Forces: Max 0.005971838 RMS 0.000867444 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000112( 1) 3 C 2 -0.001829( 2) 1 -0.007919( 23) 4 C 3 -0.001921( 3) 2 -0.011447( 24) 1 0.002830( 44) 0 5 C 4 -0.000038( 4) 3 -0.006196( 25) 2 0.006639( 45) 0 6 C 1 0.000727( 5) 2 -0.000838( 26) 3 0.004646( 46) 0 7 C 6 0.000235( 6) 1 0.001123( 27) 2 -0.003124( 47) 0 8 H 7 0.000053( 7) 6 -0.000018( 28) 1 -0.000192( 48) 0 9 H 7 -0.000071( 8) 6 0.000093( 29) 1 -0.000141( 49) 0 10 H 7 0.000022( 9) 6 0.000050( 30) 1 0.000070( 50) 0 11 H 6 -0.000047( 10) 1 0.000087( 31) 2 0.000024( 51) 0 12 O 5 -0.007038( 11) 6 -0.009882( 32) 1 -0.005917( 52) 0 13 H 12 -0.000289( 12) 5 -0.000420( 33) 6 -0.000209( 53) 0 14 H 12 -0.000112( 13) 5 -0.000841( 34) 6 -0.000308( 54) 0 15 H 5 0.000038( 14) 6 0.000095( 35) 1 0.000025( 55) 0 16 H 4 -0.000060( 15) 3 0.000038( 36) 2 -0.000076( 56) 0 17 H 4 0.000045( 16) 3 -0.000076( 37) 2 -0.000120( 57) 0 18 H 3 0.000035( 17) 2 0.000045( 38) 1 -0.000059( 58) 0 19 H 3 -0.000012( 18) 2 0.000050( 39) 1 0.000000( 59) 0 20 H 2 -0.000040( 19) 1 -0.000075( 40) 6 -0.000100( 60) 0 21 H 2 -0.000029( 20) 1 -0.000043( 41) 6 0.000049( 61) 0 22 H 1 0.000050( 21) 2 -0.000005( 42) 3 -0.000161( 62) 0 23 H 1 -0.000062( 22) 2 0.000153( 43) 3 -0.000039( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011447400 RMS 0.002841635 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.15D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.43D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.69D-09 Maximum DWI energy std dev = 0.000000006 at pt 69 Maximum DWI gradient std dev = 0.004351802 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 3.68365 # 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 -1.454455 -0.608964 -0.195168 2 6 0 -1.483917 -0.609468 1.335918 3 6 0 -0.067589 -0.608941 1.916194 4 6 0 0.761879 0.560869 1.377955 5 6 0 0.629981 0.828089 -0.059142 6 6 0 -0.614072 0.541532 -0.773101 7 6 0 -0.540340 0.581064 -2.300623 8 1 0 -0.078305 -0.329896 -2.683028 9 1 0 -1.546667 0.652131 -2.713217 10 1 0 0.037712 1.436442 -2.652628 11 1 0 -1.108395 1.497249 -0.464810 12 8 0 2.173249 -0.488615 -0.972388 13 1 0 2.966866 -0.454178 -0.417881 14 1 0 1.939628 -1.426827 -1.026222 15 1 0 1.277942 1.583400 -0.488908 16 1 0 0.400922 1.516594 1.806591 17 1 0 1.811851 0.530337 1.673332 18 1 0 0.436483 -1.546635 1.665483 19 1 0 -0.094068 -0.547773 3.005080 20 1 0 -2.031416 0.267931 1.695978 21 1 0 -2.029515 -1.485929 1.691005 22 1 0 -1.045079 -1.555240 -0.561900 23 1 0 -2.465121 -0.529487 -0.599529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531369 0.000000 3 C 2.526112 1.530590 0.000000 4 C 2.958945 2.532796 1.531723 0.000000 5 C 2.535447 2.912271 2.540396 1.467668 0.000000 6 C 1.537494 2.555268 2.975658 2.553558 1.462710 7 C 2.585481 3.941082 4.406943 3.902322 2.540651 8 H 2.856767 4.266830 4.607692 4.241575 2.954214 9 H 2.817700 4.241587 5.020898 4.698446 3.436986 10 H 3.528365 4.733878 5.006877 4.187678 2.728928 11 H 2.151417 2.796766 3.344921 2.787564 1.906382 12 O 3.711979 4.326401 3.657833 2.935557 2.224727 13 H 4.429632 4.786376 3.831419 3.019489 2.689598 14 H 3.588781 4.238920 3.654541 3.334381 2.781199 15 H 3.515498 3.970708 3.521552 2.190220 1.083995 16 H 3.459401 2.879981 2.179316 1.107894 2.001865 17 H 3.931673 3.503583 2.211161 1.091156 2.118240 18 H 2.813697 2.162135 1.093716 2.151773 2.941273 19 H 3.477928 2.172921 1.090924 2.146921 3.436088 20 H 2.162929 1.095093 2.161948 2.826562 3.236859 21 H 2.158103 1.091764 2.160781 3.475524 3.935811 22 H 1.094313 2.165358 2.826998 3.392057 2.956154 23 H 1.091453 2.171431 3.476109 3.938635 3.422672 6 7 8 9 10 6 C 0.000000 7 C 1.529810 0.000000 8 H 2.166622 1.090669 0.000000 9 H 2.155461 1.089944 1.766741 0.000000 10 H 2.181355 1.090745 1.770405 1.768918 0.000000 11 H 1.119283 2.128917 3.052873 2.441647 2.470588 12 O 2.978268 3.204994 2.832133 4.262577 3.330101 13 H 3.733730 4.113021 3.797289 5.183094 4.141073 14 H 3.234176 3.435981 2.832017 4.395711 3.802735 15 H 2.178525 2.755565 3.211583 3.713923 2.498290 16 H 2.938668 4.316294 4.878100 4.996905 4.474704 17 H 3.445326 4.618192 4.826030 5.525965 4.762618 18 H 3.377987 4.605570 4.544778 5.285874 5.263445 19 H 3.966314 5.442785 5.692302 6.020692 5.997011 20 H 2.860083 4.277169 4.831950 4.452369 4.955511 21 H 3.490830 4.735313 4.927048 4.919513 5.628572 22 H 2.151005 2.800305 2.633496 3.122857 3.807064 23 H 2.145598 2.798540 3.174539 2.589876 3.787383 11 12 13 14 15 11 H 0.000000 12 O 3.869171 0.000000 13 H 4.518630 0.968758 0.000000 14 H 4.260968 0.968359 1.539917 0.000000 15 H 2.388012 2.308371 2.647496 3.128578 0.000000 16 H 2.727210 3.858074 3.926358 4.365338 2.458239 17 H 3.746253 2.858096 2.583893 3.336827 2.463591 18 H 4.023683 3.330785 3.454954 3.085300 3.891859 19 H 4.153446 4.578699 4.592901 4.600006 4.316510 20 H 2.651829 5.037038 5.474730 5.104094 4.178042 21 H 3.794121 5.074596 5.520483 4.810500 5.011194 22 H 3.054689 3.415234 4.162785 3.023336 3.905484 23 H 2.442645 4.653512 5.435545 4.515429 4.299656 16 17 18 19 20 16 H 0.000000 17 H 1.726610 0.000000 18 H 3.066684 2.491087 0.000000 19 H 2.437828 2.562890 1.753206 0.000000 20 H 2.736360 3.852282 3.063349 2.476376 0.000000 21 H 3.864652 4.338403 2.466877 2.520493 1.753868 22 H 4.139666 4.184250 2.675133 3.826586 3.065099 23 H 4.264981 4.957985 3.818923 4.314560 2.468467 21 22 23 21 H 0.000000 22 H 2.459573 0.000000 23 H 2.520134 1.752171 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2552551 1.7450878 1.2222503 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.4203821334 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.33D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000001 0.000046 0.000028 Rot= 1.000000 0.000011 0.000029 -0.000038 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7651227. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 309. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1414 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 311. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1199 1159. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -350.914203321 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83877265D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000943499 -0.000210296 -0.000380156 2 6 0.000594014 -0.000081659 -0.000375479 3 6 0.000490486 -0.000209786 -0.000117902 4 6 0.000711502 -0.000316159 -0.000055059 5 6 0.001750534 -0.001045068 -0.000600165 6 6 0.000743404 0.000021106 -0.000258108 7 6 0.000835700 -0.000377785 -0.000257068 8 1 0.000103943 -0.000016695 -0.000014710 9 1 0.000069373 -0.000075828 -0.000028710 10 1 0.000036534 -0.000013466 -0.000034988 11 1 0.000044363 -0.000027991 -0.000032326 12 8 -0.006061261 0.002050625 0.001954751 13 1 -0.000287527 0.000266148 -0.000046914 14 1 -0.000367212 0.000126279 0.000335744 15 1 0.000042379 0.000037797 0.000027362 16 1 -0.000003625 -0.000032318 -0.000068675 17 1 0.000035082 -0.000013083 0.000078865 18 1 0.000024342 -0.000037445 0.000028724 19 1 0.000022461 0.000002175 -0.000010938 20 1 0.000056966 0.000005660 -0.000049930 21 1 0.000032161 0.000004247 -0.000030397 22 1 0.000098652 -0.000018872 -0.000014494 23 1 0.000084232 -0.000037586 -0.000049424 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061261 RMS 0.000882963 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000086( 1) 3 C 2 -0.001848( 2) 1 -0.007871( 23) 4 C 3 -0.001951( 3) 2 -0.011545( 24) 1 0.002942( 44) 0 5 C 4 -0.000059( 4) 3 -0.006255( 25) 2 0.006749( 45) 0 6 C 1 0.000740( 5) 2 -0.000749( 26) 3 0.004683( 46) 0 7 C 6 0.000242( 6) 1 0.001088( 27) 2 -0.003072( 47) 0 8 H 7 0.000054( 7) 6 -0.000015( 28) 1 -0.000180( 48) 0 9 H 7 -0.000069( 8) 6 0.000091( 29) 1 -0.000132( 49) 0 10 H 7 0.000022( 9) 6 0.000053( 30) 1 0.000076( 50) 0 11 H 6 -0.000047( 10) 1 0.000087( 31) 2 0.000027( 51) 0 12 O 5 -0.007160( 11) 6 -0.009940( 32) 1 -0.005989( 52) 0 13 H 12 -0.000292( 12) 5 -0.000427( 33) 6 -0.000203( 53) 0 14 H 12 -0.000113( 13) 5 -0.000849( 34) 6 -0.000302( 54) 0 15 H 5 0.000039( 14) 6 0.000098( 35) 1 0.000025( 55) 0 16 H 4 -0.000061( 15) 3 0.000040( 36) 2 -0.000078( 56) 0 17 H 4 0.000046( 16) 3 -0.000079( 37) 2 -0.000122( 57) 0 18 H 3 0.000035( 17) 2 0.000047( 38) 1 -0.000065( 58) 0 19 H 3 -0.000011( 18) 2 0.000046( 39) 1 -0.000004( 59) 0 20 H 2 -0.000040( 19) 1 -0.000080( 40) 6 -0.000100( 60) 0 21 H 2 -0.000029( 20) 1 -0.000045( 41) 6 0.000049( 61) 0 22 H 1 0.000052( 21) 2 -0.000008( 42) 3 -0.000169( 62) 0 23 H 1 -0.000065( 22) 2 0.000161( 43) 3 -0.000047( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011545218 RMS 0.002864177 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.14D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.43D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.90D-09 Maximum DWI energy std dev = 0.000000004 at pt 65 Maximum DWI gradient std dev = 0.004069918 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 3.75457 # 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 -1.452968 -0.609300 -0.195766 2 6 0 -1.482992 -0.609597 1.335326 3 6 0 -0.066830 -0.609264 1.916018 4 6 0 0.762994 0.560366 1.377865 5 6 0 0.632725 0.826436 -0.060083 6 6 0 -0.612909 0.541566 -0.773506 7 6 0 -0.539056 0.580481 -2.301025 8 1 0 -0.076434 -0.330229 -2.683311 9 1 0 -1.545404 0.650781 -2.713738 10 1 0 0.038407 1.436173 -2.653288 11 1 0 -1.107549 1.496727 -0.465395 12 8 0 2.166138 -0.486185 -0.970096 13 1 0 2.961786 -0.449206 -0.418522 14 1 0 1.932694 -1.424728 -1.020083 15 1 0 1.278809 1.584131 -0.488445 16 1 0 0.400842 1.516036 1.805302 17 1 0 1.812508 0.530080 1.674822 18 1 0 0.436930 -1.547327 1.666040 19 1 0 -0.093672 -0.547710 3.004889 20 1 0 -2.030366 0.268037 1.695035 21 1 0 -2.028923 -1.485851 1.690434 22 1 0 -1.043214 -1.555579 -0.562158 23 1 0 -2.463544 -0.530211 -0.600463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531387 0.000000 3 C 2.526066 1.530594 0.000000 4 C 2.958871 2.532800 1.531748 0.000000 5 C 2.535717 2.913008 2.540785 1.468148 0.000000 6 C 1.537522 2.555268 2.975928 2.553793 1.463464 7 C 2.585136 3.940857 4.407033 3.902560 2.540745 8 H 2.856677 4.266837 4.607795 4.241574 2.953321 9 H 2.817184 4.241152 5.020810 4.698733 3.437584 10 H 3.528111 4.733801 5.007339 4.188348 2.729414 11 H 2.151130 2.796454 3.345059 2.788066 1.908434 12 O 3.703062 4.318142 3.651157 2.928652 2.214148 13 H 4.423268 4.780979 3.827298 3.013458 2.679601 14 H 3.578705 4.228393 3.644690 3.325500 2.771148 15 H 3.515595 3.970659 3.521813 2.190268 1.083983 16 H 3.458025 2.878892 2.178962 1.107773 2.002244 17 H 3.932000 3.503490 2.210926 1.091138 2.118871 18 H 2.813882 2.162131 1.093721 2.152146 2.941529 19 H 3.477884 2.172897 1.090940 2.146839 3.436567 20 H 2.162924 1.095103 2.161935 2.826467 3.237948 21 H 2.158198 1.091771 2.160810 3.475558 3.936414 22 H 1.094342 2.165349 2.826693 3.391651 2.955477 23 H 1.091466 2.171420 3.476084 3.938742 3.423359 6 7 8 9 10 6 C 0.000000 7 C 1.529799 0.000000 8 H 2.166838 1.090667 0.000000 9 H 2.155453 1.089959 1.766686 0.000000 10 H 2.181310 1.090762 1.770386 1.768885 0.000000 11 H 1.118898 2.128903 3.052887 2.441800 2.470578 12 O 2.969516 3.198003 2.826403 4.255411 3.325032 13 H 3.726404 4.106089 3.791332 5.176171 4.134607 14 H 3.226021 3.430922 2.828578 4.390145 3.800058 15 H 2.178715 2.756337 3.212304 3.714735 2.499407 16 H 2.937266 4.315159 4.876898 4.995825 4.474009 17 H 3.446316 4.619498 4.827169 5.527170 4.764554 18 H 3.378909 4.606270 4.545517 5.286188 5.264664 19 H 3.966409 5.442785 5.692382 6.020515 5.997350 20 H 2.859667 4.276695 4.831737 4.451849 4.955025 21 H 3.490919 4.735101 4.927202 4.918914 5.628499 22 H 2.151243 2.800105 2.633521 3.122421 3.807007 23 H 2.145577 2.798071 3.174357 2.589141 3.786887 11 12 13 14 15 11 H 0.000000 12 O 3.860530 0.000000 13 H 4.510913 0.968843 0.000000 14 H 4.252724 0.968430 1.540308 0.000000 15 H 2.388070 2.303378 2.640409 3.124650 0.000000 16 H 2.726111 3.850713 3.919949 4.356313 2.456978 17 H 3.747222 2.855423 2.581072 3.331401 2.464870 18 H 4.024264 3.326469 3.453429 3.076946 3.893148 19 H 4.153378 4.572858 4.589692 4.590830 4.316461 20 H 2.651175 5.028163 5.468376 5.093444 4.177359 21 H 3.793718 5.067177 5.516294 4.800526 5.011327 22 H 3.054517 3.407338 4.157489 3.013776 3.905765 23 H 2.442425 4.644623 5.428984 4.505902 4.299790 16 17 18 19 20 16 H 0.000000 17 H 1.726828 0.000000 18 H 3.066739 2.491568 0.000000 19 H 2.437745 2.562076 1.753080 0.000000 20 H 2.735038 3.851852 3.063322 2.476277 0.000000 21 H 3.863713 4.338297 2.466740 2.520535 1.753895 22 H 4.138234 4.184400 2.675025 3.826389 3.065121 23 H 4.263747 4.958403 3.818941 4.314530 2.468634 21 22 23 21 H 0.000000 22 H 2.459808 0.000000 23 H 2.519991 1.752195 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2604174 1.7475436 1.2241882 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.6227704920 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.33D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000001 0.000045 0.000027 Rot= 1.000000 0.000010 0.000029 -0.000038 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7651227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1585. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1360 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1585. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1590 273. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -350.914346405 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83936350D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000973183 -0.000222116 -0.000391937 2 6 0.000599325 -0.000084141 -0.000387858 3 6 0.000486711 -0.000207493 -0.000108165 4 6 0.000723641 -0.000324687 -0.000055574 5 6 0.001805518 -0.001089135 -0.000625578 6 6 0.000754249 0.000027379 -0.000262740 7 6 0.000822933 -0.000374676 -0.000261640 8 1 0.000097932 -0.000018576 -0.000016793 9 1 0.000067894 -0.000070990 -0.000027686 10 1 0.000038756 -0.000015744 -0.000036373 11 1 0.000045354 -0.000028554 -0.000031270 12 8 -0.006150204 0.002107117 0.002006538 13 1 -0.000293108 0.000267196 -0.000043490 14 1 -0.000368801 0.000128993 0.000332709 15 1 0.000043656 0.000037691 0.000028107 16 1 -0.000003242 -0.000032925 -0.000070792 17 1 0.000035537 -0.000014204 0.000080714 18 1 0.000023750 -0.000037727 0.000031489 19 1 0.000020871 0.000004347 -0.000010322 20 1 0.000056986 0.000005749 -0.000052371 21 1 0.000032133 0.000004284 -0.000031498 22 1 0.000099779 -0.000020654 -0.000013595 23 1 0.000087147 -0.000041133 -0.000051874 ------------------------------------------------------------------- Cartesian Forces: Max 0.006150204 RMS 0.000898843 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000054( 1) 3 C 2 -0.001866( 2) 1 -0.007806( 23) 4 C 3 -0.001975( 3) 2 -0.011637( 24) 1 0.003111( 44) 0 5 C 4 -0.000084( 4) 3 -0.006294( 25) 2 0.006883( 45) 0 6 C 1 0.000754( 5) 2 -0.000648( 26) 3 0.004743( 46) 0 7 C 6 0.000250( 6) 1 0.001055( 27) 2 -0.003017( 47) 0 8 H 7 0.000054( 7) 6 -0.000011( 28) 1 -0.000167( 48) 0 9 H 7 -0.000067( 8) 6 0.000088( 29) 1 -0.000123( 49) 0 10 H 7 0.000022( 9) 6 0.000055( 30) 1 0.000083( 50) 0 11 H 6 -0.000047( 10) 1 0.000087( 31) 2 0.000030( 51) 0 12 O 5 -0.007285( 11) 6 -0.009955( 32) 1 -0.006048( 52) 0 13 H 12 -0.000295( 12) 5 -0.000436( 33) 6 -0.000198( 53) 0 14 H 12 -0.000115( 13) 5 -0.000851( 34) 6 -0.000295( 54) 0 15 H 5 0.000039( 14) 6 0.000101( 35) 1 0.000024( 55) 0 16 H 4 -0.000063( 15) 3 0.000043( 36) 2 -0.000080( 56) 0 17 H 4 0.000046( 16) 3 -0.000082( 37) 2 -0.000124( 57) 0 18 H 3 0.000034( 17) 2 0.000049( 38) 1 -0.000070( 58) 0 19 H 3 -0.000011( 18) 2 0.000043( 39) 1 -0.000009( 59) 0 20 H 2 -0.000041( 19) 1 -0.000085( 40) 6 -0.000100( 60) 0 21 H 2 -0.000030( 20) 1 -0.000047( 41) 6 0.000049( 61) 0 22 H 1 0.000054( 21) 2 -0.000011( 42) 3 -0.000170( 62) 0 23 H 1 -0.000067( 22) 2 0.000169( 43) 3 -0.000053( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011637266 RMS 0.002884875 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.25D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.50D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.15D-09 Maximum DWI energy std dev = 0.000000001 at pt 34 Maximum DWI gradient std dev = 0.003950964 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 3.82549 # 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 -1.451467 -0.609648 -0.196372 2 6 0 -1.482075 -0.609726 1.334727 3 6 0 -0.066090 -0.609578 1.915858 4 6 0 0.764110 0.559858 1.377775 5 6 0 0.635510 0.824740 -0.061050 6 6 0 -0.611747 0.541605 -0.773912 7 6 0 -0.537812 0.579913 -2.301429 8 1 0 -0.074704 -0.330586 -2.683628 9 1 0 -1.544187 0.649540 -2.714232 10 1 0 0.039129 1.435868 -2.653960 11 1 0 -1.106698 1.496198 -0.465950 12 8 0 2.159042 -0.483729 -0.967778 13 1 0 2.956672 -0.444269 -0.419097 14 1 0 1.925874 -1.422599 -1.014113 15 1 0 1.279688 1.584848 -0.487980 16 1 0 0.400772 1.515476 1.803994 17 1 0 1.813163 0.529805 1.676323 18 1 0 0.437360 -1.548016 1.666636 19 1 0 -0.093309 -0.547614 3.004713 20 1 0 -2.029332 0.268144 1.694065 21 1 0 -2.028341 -1.485773 1.689854 22 1 0 -1.041359 -1.555947 -0.562406 23 1 0 -2.461950 -0.530963 -0.601416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531405 0.000000 3 C 2.526022 1.530597 0.000000 4 C 2.958794 2.532809 1.531778 0.000000 5 C 2.535992 2.913769 2.541195 1.468645 0.000000 6 C 1.537552 2.555267 2.976210 2.554030 1.464236 7 C 2.584779 3.940622 4.407144 3.902813 2.540851 8 H 2.856535 4.266823 4.607947 4.241638 2.952473 9 H 2.816694 4.240716 5.020745 4.699021 3.438190 10 H 3.527854 4.733724 5.007810 4.189019 2.729896 11 H 2.150843 2.796114 3.345170 2.788543 1.910520 12 O 3.694144 4.309888 3.644503 2.921734 2.203496 13 H 4.416860 4.775537 3.823144 3.007383 2.669527 14 H 3.568756 4.218047 3.635058 3.316769 2.761141 15 H 3.515687 3.970610 3.522082 2.190312 1.083974 16 H 3.456647 2.877813 2.178607 1.107647 2.002650 17 H 3.932321 3.503400 2.210692 1.091122 2.119508 18 H 2.814072 2.162125 1.093727 2.152519 2.941790 19 H 3.477843 2.172874 1.090956 2.146762 3.437067 20 H 2.162915 1.095112 2.161923 2.826385 3.239076 21 H 2.158293 1.091779 2.160839 3.475598 3.937034 22 H 1.094372 2.165335 2.826404 3.391261 2.954812 23 H 1.091480 2.171407 3.476061 3.938851 3.424060 6 7 8 9 10 6 C 0.000000 7 C 1.529785 0.000000 8 H 2.167060 1.090666 0.000000 9 H 2.155443 1.089974 1.766625 0.000000 10 H 2.181268 1.090779 1.770367 1.768852 0.000000 11 H 1.118509 2.128895 3.052908 2.441925 2.470617 12 O 2.960771 3.191079 2.820854 4.248330 3.319954 13 H 3.719067 4.099213 3.785534 5.169313 4.128145 14 H 3.217968 3.425929 2.825259 4.384688 3.797333 15 H 2.178908 2.757136 3.213119 3.715544 2.500530 16 H 2.935850 4.314014 4.875733 4.994704 4.473307 17 H 3.447314 4.620834 4.828404 5.528391 4.766497 18 H 3.379854 4.607014 4.546332 5.286566 5.265900 19 H 3.966507 5.442797 5.692510 6.020345 5.997693 20 H 2.859237 4.276190 4.831485 4.451282 4.954537 21 H 3.491009 4.734878 4.927321 4.918326 5.628423 22 H 2.151517 2.799939 2.633536 3.122076 3.806969 23 H 2.145556 2.797569 3.174066 2.588410 3.786391 11 12 13 14 15 11 H 0.000000 12 O 3.851882 0.000000 13 H 4.503175 0.968928 0.000000 14 H 4.244567 0.968500 1.540688 0.000000 15 H 2.388134 2.298364 2.633312 3.120754 0.000000 16 H 2.724973 3.843313 3.913484 4.347407 2.455698 17 H 3.748177 2.852744 2.578220 3.326113 2.466154 18 H 4.024832 3.322203 3.451880 3.068846 3.894447 19 H 4.153266 4.567039 4.586452 4.581883 4.316413 20 H 2.650478 5.019283 5.461980 5.082961 4.176679 21 H 3.793292 5.059771 5.512056 4.790746 5.011460 22 H 3.054367 3.399492 4.152182 3.004379 3.906071 23 H 2.442221 4.635733 5.422382 4.496480 4.299928 16 17 18 19 20 16 H 0.000000 17 H 1.727048 0.000000 18 H 3.066789 2.492041 0.000000 19 H 2.437659 2.561266 1.752959 0.000000 20 H 2.733738 3.851434 3.063293 2.476176 0.000000 21 H 3.862786 4.338190 2.466596 2.520584 1.753922 22 H 4.136814 4.184562 2.674939 3.826208 3.065137 23 H 4.262521 4.958822 3.818960 4.314500 2.468799 21 22 23 21 H 0.000000 22 H 2.460027 0.000000 23 H 2.519841 1.752197 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2656035 1.7499899 1.2261129 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.8256051159 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.33D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000002 0.000045 0.000026 Rot= 1.000000 0.000010 0.000030 -0.000039 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7632075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1587. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1560 173. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1587. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1207 338. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -350.914491848 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83979900D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.58D-02 1.21D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 6.77D-03 1.29D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.47D-05 1.41D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.72D-07 6.19D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 4.17D-10 1.91D-06. 37 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.47D-13 4.41D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.87D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 369 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000996643 -0.000233324 -0.000403024 2 6 0.000604058 -0.000086021 -0.000399406 3 6 0.000483514 -0.000205127 -0.000099734 4 6 0.000736251 -0.000333285 -0.000056380 5 6 0.001863115 -0.001137561 -0.000652993 6 6 0.000766458 0.000029413 -0.000268118 7 6 0.000810031 -0.000371161 -0.000266843 8 1 0.000091918 -0.000020181 -0.000019163 9 1 0.000066355 -0.000066072 -0.000026656 10 1 0.000040879 -0.000017823 -0.000037621 11 1 0.000046542 -0.000029434 -0.000030058 12 8 -0.006236257 0.002168798 0.002062892 13 1 -0.000299098 0.000270579 -0.000039845 14 1 -0.000366560 0.000130472 0.000327700 15 1 0.000044400 0.000037303 0.000028745 16 1 -0.000002733 -0.000033487 -0.000073039 17 1 0.000035988 -0.000015399 0.000082496 18 1 0.000023055 -0.000037782 0.000034239 19 1 0.000019462 0.000006192 -0.000009781 20 1 0.000057060 0.000005888 -0.000054620 21 1 0.000032089 0.000004411 -0.000032460 22 1 0.000097541 -0.000023376 -0.000012744 23 1 0.000089290 -0.000043023 -0.000053588 ------------------------------------------------------------------- Cartesian Forces: Max 0.006236257 RMS 0.000914887 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000016( 1) 3 C 2 -0.001882( 2) 1 -0.007725( 23) 4 C 3 -0.001991( 3) 2 -0.011718( 24) 1 0.003344( 44) 0 5 C 4 -0.000113( 4) 3 -0.006306( 25) 2 0.007041( 45) 0 6 C 1 0.000768( 5) 2 -0.000537( 26) 3 0.004827( 46) 0 7 C 6 0.000259( 6) 1 0.001024( 27) 2 -0.002959( 47) 0 8 H 7 0.000055( 7) 6 -0.000006( 28) 1 -0.000155( 48) 0 9 H 7 -0.000065( 8) 6 0.000086( 29) 1 -0.000114( 49) 0 10 H 7 0.000022( 9) 6 0.000057( 30) 1 0.000089( 50) 0 11 H 6 -0.000048( 10) 1 0.000087( 31) 2 0.000034( 51) 0 12 O 5 -0.007409( 11) 6 -0.009918( 32) 1 -0.006085( 52) 0 13 H 12 -0.000298( 12) 5 -0.000449( 33) 6 -0.000196( 53) 0 14 H 12 -0.000115( 13) 5 -0.000845( 34) 6 -0.000288( 54) 0 15 H 5 0.000039( 14) 6 0.000103( 35) 1 0.000023( 55) 0 16 H 4 -0.000065( 15) 3 0.000045( 36) 2 -0.000082( 56) 0 17 H 4 0.000047( 16) 3 -0.000086( 37) 2 -0.000126( 57) 0 18 H 3 0.000033( 17) 2 0.000050( 38) 1 -0.000075( 58) 0 19 H 3 -0.000010( 18) 2 0.000040( 39) 1 -0.000012( 59) 0 20 H 2 -0.000042( 19) 1 -0.000089( 40) 6 -0.000101( 60) 0 21 H 2 -0.000030( 20) 1 -0.000049( 41) 6 0.000048( 61) 0 22 H 1 0.000055( 21) 2 -0.000014( 42) 3 -0.000164( 62) 0 23 H 1 -0.000069( 22) 2 0.000174( 43) 3 -0.000055( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011718212 RMS 0.002902483 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.54D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.69D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.71D-09 Maximum DWI energy std dev = 0.000000004 at pt 32 Maximum DWI gradient std dev = 0.002809131 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 3.89640 # 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 -1.449964 -0.610006 -0.196984 2 6 0 -1.481165 -0.609855 1.334120 3 6 0 -0.065365 -0.609883 1.915713 4 6 0 0.765227 0.559346 1.377686 5 6 0 0.638342 0.822989 -0.062046 6 6 0 -0.610585 0.541643 -0.774320 7 6 0 -0.536608 0.579359 -2.301835 8 1 0 -0.073111 -0.330962 -2.683986 9 1 0 -1.543014 0.648407 -2.714699 10 1 0 0.039876 1.435532 -2.654642 11 1 0 -1.105839 1.495655 -0.466472 12 8 0 2.151963 -0.481239 -0.965428 13 1 0 2.951523 -0.439318 -0.419611 14 1 0 1.919267 -1.420455 -1.008348 15 1 0 1.280565 1.585553 -0.487511 16 1 0 0.400715 1.514913 1.802668 17 1 0 1.813816 0.529512 1.677828 18 1 0 0.437773 -1.548700 1.667266 19 1 0 -0.092975 -0.547489 3.004549 20 1 0 -2.028311 0.268254 1.693074 21 1 0 -2.027770 -1.485692 1.689268 22 1 0 -1.039602 -1.556372 -0.562644 23 1 0 -2.460354 -0.531710 -0.602372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531422 0.000000 3 C 2.525986 1.530602 0.000000 4 C 2.958723 2.532826 1.531813 0.000000 5 C 2.536278 2.914555 2.541625 1.469161 0.000000 6 C 1.537586 2.555264 2.976500 2.554271 1.465029 7 C 2.584416 3.940379 4.407275 3.903082 2.540968 8 H 2.856355 4.266799 4.608154 4.241773 2.951667 9 H 2.816229 4.240280 5.020702 4.699311 3.438803 10 H 3.527596 4.733645 5.008288 4.189691 2.730371 11 H 2.150548 2.795742 3.345248 2.788993 1.912644 12 O 3.685236 4.301638 3.637866 2.914797 2.192752 13 H 4.410418 4.770051 3.818959 3.001250 2.659338 14 H 3.559052 4.207988 3.625731 3.308259 2.751235 15 H 3.515775 3.970555 3.522351 2.190351 1.083962 16 H 3.455272 2.876743 2.178249 1.107514 2.003093 17 H 3.932643 3.503312 2.210460 1.091107 2.120148 18 H 2.814272 2.162115 1.093733 2.152891 2.942050 19 H 3.477807 2.172854 1.090971 2.146689 3.437592 20 H 2.162903 1.095122 2.161909 2.826315 3.240250 21 H 2.158387 1.091787 2.160868 3.475643 3.937672 22 H 1.094400 2.165314 2.826169 3.390951 2.954227 23 H 1.091494 2.171386 3.476037 3.938960 3.424775 6 7 8 9 10 6 C 0.000000 7 C 1.529770 0.000000 8 H 2.167289 1.090666 0.000000 9 H 2.155433 1.089990 1.766557 0.000000 10 H 2.181226 1.090797 1.770347 1.768818 0.000000 11 H 1.118117 2.128891 3.052937 2.442023 2.470702 12 O 2.952030 3.184221 2.815489 4.241333 3.314870 13 H 3.711700 4.092374 3.779887 5.162504 4.121664 14 H 3.210100 3.421065 2.822114 4.379408 3.794609 15 H 2.179095 2.757955 3.214027 3.716344 2.501654 16 H 2.934425 4.312862 4.874611 4.993548 4.472597 17 H 3.448318 4.622196 4.829734 5.529624 4.768442 18 H 3.380818 4.607800 4.547228 5.287004 5.267149 19 H 3.966608 5.442821 5.692689 6.020180 5.998038 20 H 2.858798 4.275660 4.831203 4.450673 4.954047 21 H 3.491098 4.734649 4.927417 4.917752 5.628345 22 H 2.151867 2.799846 2.633596 3.121829 3.806997 23 H 2.145530 2.797043 3.173696 2.587684 3.785896 11 12 13 14 15 11 H 0.000000 12 O 3.843220 0.000000 13 H 4.495387 0.969005 0.000000 14 H 4.236578 0.968563 1.541036 0.000000 15 H 2.388190 2.293331 2.626179 3.116936 0.000000 16 H 2.723798 3.835864 3.906939 4.338686 2.454394 17 H 3.749112 2.850047 2.575318 3.320998 2.467443 18 H 4.025379 3.317982 3.450323 3.061075 3.895755 19 H 4.153109 4.561234 4.583180 4.573240 4.316360 20 H 2.649738 5.010396 5.455534 5.072750 4.175990 21 H 3.792836 5.052376 5.507779 4.781264 5.011586 22 H 3.054261 3.391789 4.146969 2.995335 3.906471 23 H 2.442005 4.626860 5.415751 4.487289 4.300055 16 17 18 19 20 16 H 0.000000 17 H 1.727268 0.000000 18 H 3.066828 2.492503 0.000000 19 H 2.437570 2.560463 1.752838 0.000000 20 H 2.732460 3.851030 3.063260 2.476071 0.000000 21 H 3.861869 4.338083 2.466446 2.520639 1.753950 22 H 4.135457 4.184808 2.674919 3.826070 3.065138 23 H 4.261291 4.959238 3.818988 4.314466 2.468942 21 22 23 21 H 0.000000 22 H 2.460199 0.000000 23 H 2.519688 1.752156 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708081 1.7524279 1.2280209 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 414.0286912757 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.33D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000004 0.000045 0.000024 Rot= 1.000000 0.000009 0.000030 -0.000039 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7555707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1571 183. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1575. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1193 1155. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -350.914639614 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.84008392D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001010030 -0.000243624 -0.000412830 2 6 0.000608125 -0.000086803 -0.000409443 3 6 0.000481367 -0.000202191 -0.000092672 4 6 0.000750539 -0.000344469 -0.000059366 5 6 0.001918029 -0.001191243 -0.000679416 6 6 0.000781018 0.000023761 -0.000274945 7 6 0.000796525 -0.000367384 -0.000273201 8 1 0.000086094 -0.000021523 -0.000021451 9 1 0.000064992 -0.000061065 -0.000025574 10 1 0.000042763 -0.000019779 -0.000038671 11 1 0.000048638 -0.000030993 -0.000028643 12 8 -0.006322935 0.002239259 0.002119809 13 1 -0.000297968 0.000278243 -0.000031147 14 1 -0.000364210 0.000127180 0.000319720 15 1 0.000047695 0.000037745 0.000027502 16 1 -0.000002532 -0.000032745 -0.000075643 17 1 0.000036563 -0.000016942 0.000084832 18 1 0.000022886 -0.000038209 0.000036712 19 1 0.000018079 0.000007929 -0.000009097 20 1 0.000057227 0.000006202 -0.000056506 21 1 0.000031974 0.000004612 -0.000033168 22 1 0.000094934 -0.000025830 -0.000012781 23 1 0.000090167 -0.000042131 -0.000054022 ------------------------------------------------------------------- Cartesian Forces: Max 0.006322935 RMS 0.000931237 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000028( 1) 3 C 2 -0.001896( 2) 1 -0.007635( 23) 4 C 3 -0.001999( 3) 2 -0.011793( 24) 1 0.003651( 44) 0 5 C 4 -0.000146( 4) 3 -0.006287( 25) 2 0.007233( 45) 0 6 C 1 0.000779( 5) 2 -0.000410( 26) 3 0.004945( 46) 0 7 C 6 0.000269( 6) 1 0.000993( 27) 2 -0.002899( 47) 0 8 H 7 0.000055( 7) 6 -0.000002( 28) 1 -0.000143( 48) 0 9 H 7 -0.000063( 8) 6 0.000084( 29) 1 -0.000105( 49) 0 10 H 7 0.000022( 9) 6 0.000059( 30) 1 0.000094( 50) 0 11 H 6 -0.000049( 10) 1 0.000087( 31) 2 0.000040( 51) 0 12 O 5 -0.007534( 11) 6 -0.009823( 32) 1 -0.006093( 52) 0 13 H 12 -0.000293( 12) 5 -0.000467( 33) 6 -0.000201( 53) 0 14 H 12 -0.000111( 13) 5 -0.000836( 34) 6 -0.000279( 54) 0 15 H 5 0.000042( 14) 6 0.000104( 35) 1 0.000019( 55) 0 16 H 4 -0.000065( 15) 3 0.000049( 36) 2 -0.000085( 56) 0 17 H 4 0.000048( 16) 3 -0.000091( 37) 2 -0.000129( 57) 0 18 H 3 0.000032( 17) 2 0.000052( 38) 1 -0.000079( 58) 0 19 H 3 -0.000009( 18) 2 0.000037( 39) 1 -0.000015( 59) 0 20 H 2 -0.000042( 19) 1 -0.000093( 40) 6 -0.000101( 60) 0 21 H 2 -0.000031( 20) 1 -0.000051( 41) 6 0.000048( 61) 0 22 H 1 0.000056( 21) 2 -0.000015( 42) 3 -0.000158( 62) 0 23 H 1 -0.000070( 22) 2 0.000175( 43) 3 -0.000054( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011792991 RMS 0.002918402 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.88D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.91D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 4.46D-09 Maximum DWI energy std dev = 0.000000002 at pt 37 Maximum DWI gradient std dev = 0.002090927 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 3.96732 # 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 -1.448467 -0.610373 -0.197601 2 6 0 -1.480264 -0.609983 1.333508 3 6 0 -0.064655 -0.610180 1.915580 4 6 0 0.766348 0.558826 1.377594 5 6 0 0.641213 0.821188 -0.063066 6 6 0 -0.609417 0.541669 -0.774732 7 6 0 -0.535440 0.578819 -2.302244 8 1 0 -0.071642 -0.331355 -2.684383 9 1 0 -1.541885 0.647376 -2.715140 10 1 0 0.040645 1.435169 -2.655331 11 1 0 -1.104957 1.495096 -0.466962 12 8 0 2.144904 -0.478713 -0.963048 13 1 0 2.946356 -0.434334 -0.420040 14 1 0 1.912830 -1.418299 -1.002790 15 1 0 1.281461 1.586228 -0.487056 16 1 0 0.400668 1.514354 1.801311 17 1 0 1.814468 0.529198 1.679348 18 1 0 0.438175 -1.549379 1.667930 19 1 0 -0.092669 -0.547333 3.004395 20 1 0 -2.027302 0.268366 1.692067 21 1 0 -2.027209 -1.485608 1.688680 22 1 0 -1.037918 -1.556835 -0.562882 23 1 0 -2.458768 -0.532429 -0.603320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531439 0.000000 3 C 2.525959 1.530607 0.000000 4 C 2.958660 2.532848 1.531851 0.000000 5 C 2.536578 2.915361 2.542067 1.469692 0.000000 6 C 1.537623 2.555260 2.976794 2.554512 1.465836 7 C 2.584050 3.940131 4.407425 3.903365 2.541096 8 H 2.856148 4.266766 4.608411 4.241970 2.950901 9 H 2.815788 4.239846 5.020679 4.699601 3.439421 10 H 3.527340 4.733565 5.008769 4.190359 2.730840 11 H 2.150245 2.795336 3.345283 2.789403 1.914782 12 O 3.676351 4.293395 3.631244 2.907836 2.181925 13 H 4.403968 4.764530 3.814738 2.995045 2.649048 14 H 3.549562 4.198184 3.616682 3.299951 2.741422 15 H 3.515871 3.970506 3.522626 2.190392 1.083961 16 H 3.453898 2.875683 2.177895 1.107380 2.003557 17 H 3.932976 3.503227 2.210224 1.091096 2.120800 18 H 2.814490 2.162108 1.093739 2.153258 2.942305 19 H 3.477778 2.172835 1.090987 2.146620 3.438132 20 H 2.162886 1.095131 2.161894 2.826259 3.241462 21 H 2.158480 1.091795 2.160897 3.475693 3.938324 22 H 1.094427 2.165293 2.825981 3.390700 2.953691 23 H 1.091509 2.171356 3.476015 3.939064 3.425498 6 7 8 9 10 6 C 0.000000 7 C 1.529753 0.000000 8 H 2.167519 1.090667 0.000000 9 H 2.155424 1.090006 1.766486 0.000000 10 H 2.181186 1.090816 1.770327 1.768783 0.000000 11 H 1.117723 2.128889 3.052968 2.442097 2.470820 12 O 2.943285 3.177430 2.810300 4.234420 3.309784 13 H 3.704310 4.085594 3.774410 5.155763 4.115183 14 H 3.202377 3.416297 2.819101 4.374267 3.791866 15 H 2.179285 2.758788 3.215005 3.717134 2.502770 16 H 2.932982 4.311691 4.873516 4.992343 4.471861 17 H 3.449331 4.623592 4.831161 5.530876 4.770395 18 H 3.381794 4.608626 4.548200 5.287501 5.268409 19 H 3.966706 5.442856 5.692915 6.020020 5.998382 20 H 2.858354 4.275108 4.830899 4.450028 4.953554 21 H 3.491187 4.734417 4.927496 4.917193 5.628267 22 H 2.152257 2.799800 2.633677 3.121657 3.807063 23 H 2.145499 2.796498 3.173267 2.586967 3.785400 11 12 13 14 15 11 H 0.000000 12 O 3.834529 0.000000 13 H 4.487542 0.969099 0.000000 14 H 4.228713 0.968638 1.541415 0.000000 15 H 2.388242 2.288249 2.618977 3.113165 0.000000 16 H 2.722561 3.828362 3.900297 4.330136 2.453077 17 H 3.750019 2.847338 2.572353 3.316065 2.468748 18 H 4.025897 3.313804 3.448756 3.053610 3.897067 19 H 4.152898 4.555441 4.579869 4.564881 4.316312 20 H 2.648960 5.001506 5.449042 5.062780 4.175314 21 H 3.792352 5.045000 5.503474 4.772049 5.011716 22 H 3.054173 3.384204 4.141842 2.986574 3.906932 23 H 2.441773 4.618017 5.409120 4.478305 4.300179 16 17 18 19 20 16 H 0.000000 17 H 1.727495 0.000000 18 H 3.066865 2.492950 0.000000 19 H 2.437488 2.559656 1.752721 0.000000 20 H 2.731201 3.850635 3.063227 2.475960 0.000000 21 H 3.860964 4.337973 2.466296 2.520697 1.753978 22 H 4.134143 4.185121 2.674963 3.825971 3.065132 23 H 4.260040 4.959654 3.819037 4.314424 2.469056 21 22 23 21 H 0.000000 22 H 2.460346 0.000000 23 H 2.519535 1.752100 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2760327 1.7548608 1.2299115 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 414.2320773787 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.33D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000005 0.000046 0.000022 Rot= 1.000000 0.000008 0.000030 -0.000040 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7546188. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1584. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1551 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1585. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1200 337. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -350.914789698 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.84018937D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001018333 -0.000250915 -0.000421911 2 6 0.000612168 -0.000087292 -0.000418335 3 6 0.000479727 -0.000199990 -0.000085867 4 6 0.000763527 -0.000351827 -0.000060065 5 6 0.001982423 -0.001250146 -0.000713952 6 6 0.000794324 0.000017697 -0.000281255 7 6 0.000783727 -0.000364252 -0.000279283 8 1 0.000080096 -0.000022562 -0.000024675 9 1 0.000063569 -0.000056329 -0.000024516 10 1 0.000044574 -0.000021591 -0.000039527 11 1 0.000050064 -0.000032390 -0.000027307 12 8 -0.006396538 0.002307793 0.002187777 13 1 -0.000311279 0.000283390 -0.000031823 14 1 -0.000355931 0.000134422 0.000312499 15 1 0.000045856 0.000035808 0.000029097 16 1 -0.000001324 -0.000034545 -0.000078123 17 1 0.000037018 -0.000018216 0.000085839 18 1 0.000022961 -0.000038342 0.000038978 19 1 0.000017035 0.000009502 -0.000008878 20 1 0.000057623 0.000006499 -0.000058228 21 1 0.000031897 0.000004975 -0.000033682 22 1 0.000089249 -0.000030546 -0.000012449 23 1 0.000090900 -0.000041143 -0.000054317 ------------------------------------------------------------------- Cartesian Forces: Max 0.006396538 RMS 0.000947069 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000077( 1) 3 C 2 -0.001905( 2) 1 -0.007531( 23) 4 C 3 -0.002003( 3) 2 -0.011852( 24) 1 0.003979( 44) 0 5 C 4 -0.000182( 4) 3 -0.006255( 25) 2 0.007425( 45) 0 6 C 1 0.000791( 5) 2 -0.000281( 26) 3 0.005055( 46) 0 7 C 6 0.000279( 6) 1 0.000964( 27) 2 -0.002840( 47) 0 8 H 7 0.000055( 7) 6 0.000005( 28) 1 -0.000131( 48) 0 9 H 7 -0.000061( 8) 6 0.000082( 29) 1 -0.000096( 49) 0 10 H 7 0.000022( 9) 6 0.000060( 30) 1 0.000099( 50) 0 11 H 6 -0.000050( 10) 1 0.000086( 31) 2 0.000045( 51) 0 12 O 5 -0.007660( 11) 6 -0.009692( 32) 1 -0.006079( 52) 0 13 H 12 -0.000305( 12) 5 -0.000481( 33) 6 -0.000200( 53) 0 14 H 12 -0.000118( 13) 5 -0.000820( 34) 6 -0.000267( 54) 0 15 H 5 0.000039( 14) 6 0.000105( 35) 1 0.000019( 55) 0 16 H 4 -0.000068( 15) 3 0.000052( 36) 2 -0.000086( 56) 0 17 H 4 0.000049( 16) 3 -0.000094( 37) 2 -0.000130( 57) 0 18 H 3 0.000032( 17) 2 0.000055( 38) 1 -0.000083( 58) 0 19 H 3 -0.000009( 18) 2 0.000035( 39) 1 -0.000018( 59) 0 20 H 2 -0.000043( 19) 1 -0.000096( 40) 6 -0.000102( 60) 0 21 H 2 -0.000031( 20) 1 -0.000051( 41) 6 0.000048( 61) 0 22 H 1 0.000059( 21) 2 -0.000018( 42) 3 -0.000144( 62) 0 23 H 1 -0.000070( 22) 2 0.000176( 43) 3 -0.000051( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011851648 RMS 0.002930916 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.97D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.98D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 4.33D-09 Maximum DWI energy std dev = 0.000000001 at pt 33 Maximum DWI gradient std dev = 0.003708454 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.03824 # 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 -1.446986 -0.610745 -0.198220 2 6 0 -1.479371 -0.610109 1.332894 3 6 0 -0.063956 -0.610469 1.915458 4 6 0 0.767471 0.558301 1.377501 5 6 0 0.644130 0.819323 -0.064121 6 6 0 -0.608248 0.541681 -0.775148 7 6 0 -0.534310 0.578292 -2.302656 8 1 0 -0.070298 -0.331759 -2.684829 9 1 0 -1.540798 0.646445 -2.715557 10 1 0 0.041431 1.434782 -2.656022 11 1 0 -1.104055 1.494516 -0.467419 12 8 0 2.137870 -0.476143 -0.960632 13 1 0 2.941153 -0.429313 -0.420390 14 1 0 1.906615 -1.416119 -0.997466 15 1 0 1.282347 1.586885 -0.486605 16 1 0 0.400637 1.513792 1.799931 17 1 0 1.815121 0.528864 1.680869 18 1 0 0.438572 -1.550051 1.668619 19 1 0 -0.092384 -0.547155 3.004251 20 1 0 -2.026300 0.268485 1.691049 21 1 0 -2.026659 -1.485518 1.688095 22 1 0 -1.036365 -1.557357 -0.563114 23 1 0 -2.457203 -0.533105 -0.604251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531457 0.000000 3 C 2.525947 1.530614 0.000000 4 C 2.958612 2.532878 1.531892 0.000000 5 C 2.536897 2.916193 2.542523 1.470244 0.000000 6 C 1.537665 2.555253 2.977090 2.554756 1.466662 7 C 2.583686 3.939881 4.407592 3.903663 2.541231 8 H 2.855929 4.266739 4.608726 4.242239 2.950171 9 H 2.815371 4.239417 5.020676 4.699893 3.440045 10 H 3.527089 4.733483 5.009250 4.191021 2.731298 11 H 2.149929 2.794895 3.345276 2.789774 1.916947 12 O 3.667504 4.285165 3.624635 2.900851 2.170996 13 H 4.397504 4.758962 3.810470 2.988760 2.638623 14 H 3.540348 4.188690 3.607956 3.291876 2.731703 15 H 3.515964 3.970446 3.522897 2.190427 1.083958 16 H 3.452532 2.874632 2.177540 1.107239 2.004063 17 H 3.933323 3.503144 2.209987 1.091086 2.121455 18 H 2.814731 2.162107 1.093745 2.153619 2.942545 19 H 3.477759 2.172816 1.091003 2.146556 3.438695 20 H 2.162866 1.095141 2.161877 2.826211 3.242722 21 H 2.158572 1.091803 2.160927 3.475749 3.938993 22 H 1.094455 2.165266 2.825861 3.390548 2.953246 23 H 1.091525 2.171317 3.475996 3.939166 3.426232 6 7 8 9 10 6 C 0.000000 7 C 1.529734 0.000000 8 H 2.167756 1.090668 0.000000 9 H 2.155414 1.090023 1.766408 0.000000 10 H 2.181146 1.090835 1.770305 1.768747 0.000000 11 H 1.117325 2.128889 3.053005 2.442149 2.470968 12 O 2.934541 3.170711 2.805300 4.227595 3.304699 13 H 3.696881 4.078852 3.769090 5.149071 4.108684 14 H 3.194830 3.411643 2.816241 4.369286 3.789110 15 H 2.179463 2.759627 3.216058 3.717902 2.503872 16 H 2.931533 4.310511 4.872465 4.991102 4.471106 17 H 3.450348 4.625012 4.832680 5.532140 4.772345 18 H 3.382776 4.609486 4.549251 5.288052 5.269674 19 H 3.966804 5.442902 5.693199 6.019866 5.998722 20 H 2.857908 4.274540 4.830585 4.449353 4.953058 21 H 3.491274 4.734185 4.927572 4.916653 5.628188 22 H 2.152720 2.799832 2.633828 3.121571 3.807204 23 H 2.145461 2.795943 3.172800 2.586261 3.784906 11 12 13 14 15 11 H 0.000000 12 O 3.825811 0.000000 13 H 4.479624 0.969184 0.000000 14 H 4.221004 0.968706 1.541775 0.000000 15 H 2.388265 2.283135 2.611719 3.109457 0.000000 16 H 2.721277 3.820802 3.893546 4.321780 2.451735 17 H 3.750895 2.844597 2.569307 3.311315 2.470061 18 H 4.026381 3.309661 3.447161 3.046489 3.898373 19 H 4.152637 4.549657 4.576505 4.556845 4.316259 20 H 2.648146 4.992615 5.442489 5.053100 4.174626 21 H 3.791839 5.037648 5.499130 4.763160 5.011836 22 H 3.054123 3.376805 4.136847 2.978211 3.907497 23 H 2.441512 4.609224 5.402483 4.469590 4.300282 16 17 18 19 20 16 H 0.000000 17 H 1.727722 0.000000 18 H 3.066891 2.493377 0.000000 19 H 2.437408 2.558854 1.752606 0.000000 20 H 2.729958 3.850249 3.063196 2.475843 0.000000 21 H 3.860070 4.337863 2.466152 2.520756 1.754005 22 H 4.132906 4.185540 2.675092 3.825924 3.065113 23 H 4.258771 4.960071 3.819113 4.314377 2.469135 21 22 23 21 H 0.000000 22 H 2.460443 0.000000 23 H 2.519387 1.752018 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2812715 1.7572898 1.2317809 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 414.4357238884 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.34D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000007 0.000048 0.000021 Rot= 1.000000 0.000006 0.000030 -0.000041 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7470252. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 321. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1228 628. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 5.00D-15 for 1185 1148. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -350.914942175 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.84012004D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001020620 -0.000257864 -0.000429973 2 6 0.000616066 -0.000086843 -0.000425680 3 6 0.000480291 -0.000198001 -0.000080906 4 6 0.000777989 -0.000361436 -0.000062814 5 6 0.002045206 -0.001314676 -0.000748569 6 6 0.000808838 0.000006225 -0.000288630 7 6 0.000770330 -0.000361519 -0.000286159 8 1 0.000074444 -0.000023666 -0.000027850 9 1 0.000061976 -0.000051537 -0.000023544 10 1 0.000046218 -0.000023177 -0.000040236 11 1 0.000052233 -0.000034027 -0.000025834 12 8 -0.006472934 0.002388610 0.002254630 13 1 -0.000317180 0.000290462 -0.000027008 14 1 -0.000353041 0.000135259 0.000305722 15 1 0.000045837 0.000034778 0.000029169 16 1 -0.000000425 -0.000035115 -0.000080765 17 1 0.000037759 -0.000019835 0.000087178 18 1 0.000023763 -0.000038704 0.000040490 19 1 0.000016098 0.000010946 -0.000008543 20 1 0.000058130 0.000006950 -0.000059554 21 1 0.000031749 0.000005433 -0.000033942 22 1 0.000085304 -0.000033393 -0.000013199 23 1 0.000090729 -0.000038868 -0.000053984 ------------------------------------------------------------------- Cartesian Forces: Max 0.006472934 RMS 0.000963698 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000130( 1) 3 C 2 -0.001915( 2) 1 -0.007437( 23) 4 C 3 -0.002003( 3) 2 -0.011922( 24) 1 0.004364( 44) 0 5 C 4 -0.000220( 4) 3 -0.006210( 25) 2 0.007650( 45) 0 6 C 1 0.000800( 5) 2 -0.000132( 26) 3 0.005200( 46) 0 7 C 6 0.000290( 6) 1 0.000933( 27) 2 -0.002780( 47) 0 8 H 7 0.000056( 7) 6 0.000012( 28) 1 -0.000120( 48) 0 9 H 7 -0.000059( 8) 6 0.000079( 29) 1 -0.000087( 49) 0 10 H 7 0.000022( 9) 6 0.000061( 30) 1 0.000103( 50) 0 11 H 6 -0.000051( 10) 1 0.000086( 31) 2 0.000051( 51) 0 12 O 5 -0.007793( 11) 6 -0.009532( 32) 1 -0.006061( 52) 0 13 H 12 -0.000308( 12) 5 -0.000499( 33) 6 -0.000202( 53) 0 14 H 12 -0.000118( 13) 5 -0.000811( 34) 6 -0.000258( 54) 0 15 H 5 0.000038( 14) 6 0.000105( 35) 1 0.000018( 55) 0 16 H 4 -0.000070( 15) 3 0.000056( 36) 2 -0.000087( 56) 0 17 H 4 0.000050( 16) 3 -0.000098( 37) 2 -0.000131( 57) 0 18 H 3 0.000032( 17) 2 0.000057( 38) 1 -0.000085( 58) 0 19 H 3 -0.000009( 18) 2 0.000033( 39) 1 -0.000021( 59) 0 20 H 2 -0.000043( 19) 1 -0.000099( 40) 6 -0.000104( 60) 0 21 H 2 -0.000031( 20) 1 -0.000052( 41) 6 0.000047( 61) 0 22 H 1 0.000060( 21) 2 -0.000017( 42) 3 -0.000135( 62) 0 23 H 1 -0.000070( 22) 2 0.000175( 43) 3 -0.000047( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011922068 RMS 0.002947622 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.05D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.03D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.98D-09 Maximum DWI energy std dev = 0.000000003 at pt 22 Maximum DWI gradient std dev = 0.003281086 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.10916 # 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 -1.445529 -0.611120 -0.198841 2 6 0 -1.478486 -0.610232 1.332280 3 6 0 -0.063267 -0.610751 1.915343 4 6 0 0.768598 0.557772 1.377404 5 6 0 0.647091 0.817392 -0.065209 6 6 0 -0.607078 0.541675 -0.775569 7 6 0 -0.533218 0.577777 -2.303071 8 1 0 -0.069072 -0.332175 -2.685324 9 1 0 -1.539755 0.645609 -2.715950 10 1 0 0.042231 1.434374 -2.656713 11 1 0 -1.103126 1.493918 -0.467844 12 8 0 2.130868 -0.473528 -0.958183 13 1 0 2.935924 -0.424263 -0.420651 14 1 0 1.900555 -1.413909 -0.992322 15 1 0 1.283222 1.587519 -0.486165 16 1 0 0.400624 1.513230 1.798528 17 1 0 1.815776 0.528507 1.682387 18 1 0 0.438970 -1.550714 1.669323 19 1 0 -0.092117 -0.546958 3.004113 20 1 0 -2.025304 0.268609 1.690027 21 1 0 -2.026120 -1.485422 1.687516 22 1 0 -1.034918 -1.557918 -0.563350 23 1 0 -2.455666 -0.533733 -0.605161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531476 0.000000 3 C 2.525950 1.530624 0.000000 4 C 2.958583 2.532915 1.531935 0.000000 5 C 2.537235 2.917048 2.542989 1.470816 0.000000 6 C 1.537710 2.555244 2.977386 2.555002 1.467505 7 C 2.583326 3.939629 4.407775 3.903976 2.541372 8 H 2.855703 4.266721 4.609097 4.242577 2.949474 9 H 2.814976 4.238993 5.020691 4.700187 3.440673 10 H 3.526841 4.733398 5.009727 4.191675 2.731742 11 H 2.149601 2.794421 3.345224 2.790100 1.919130 12 O 3.658708 4.276955 3.618039 2.893842 2.159969 13 H 4.391041 4.753353 3.806152 2.982398 2.628079 14 H 3.531339 4.179424 3.599469 3.283969 2.722024 15 H 3.516055 3.970376 3.523161 2.190458 1.083956 16 H 3.451177 2.873592 2.177185 1.107091 2.004608 17 H 3.933684 3.503064 2.209746 1.091078 2.122115 18 H 2.814997 2.162115 1.093754 2.153969 2.942761 19 H 3.477751 2.172797 1.091018 2.146495 3.439276 20 H 2.162841 1.095151 2.161859 2.826170 3.244028 21 H 2.158664 1.091811 2.160960 3.475810 3.939677 22 H 1.094484 2.165243 2.825802 3.390478 2.952863 23 H 1.091542 2.171270 3.475982 3.939267 3.426980 6 7 8 9 10 6 C 0.000000 7 C 1.529713 0.000000 8 H 2.168001 1.090670 0.000000 9 H 2.155405 1.090040 1.766326 0.000000 10 H 2.181104 1.090854 1.770283 1.768711 0.000000 11 H 1.116926 2.128889 3.053047 2.442182 2.471140 12 O 2.925804 3.164067 2.800488 4.220863 3.299621 13 H 3.689426 4.072166 3.763937 5.142443 4.102190 14 H 3.187399 3.407070 2.813509 4.364429 3.786328 15 H 2.179627 2.760468 3.217176 3.718647 2.504953 16 H 2.930078 4.309322 4.871454 4.989825 4.470328 17 H 3.451367 4.626454 4.834286 5.533414 4.774290 18 H 3.383756 4.610373 4.550373 5.288649 5.270933 19 H 3.966901 5.442959 5.693536 6.019717 5.999056 20 H 2.857463 4.273961 4.830267 4.448654 4.952560 21 H 3.491359 4.733955 4.927651 4.916133 5.628108 22 H 2.153225 2.799915 2.634023 3.121551 3.807391 23 H 2.145418 2.795381 3.172307 2.585570 3.784415 11 12 13 14 15 11 H 0.000000 12 O 3.817065 0.000000 13 H 4.471640 0.969269 0.000000 14 H 4.213387 0.968776 1.542140 0.000000 15 H 2.388253 2.277985 2.604416 3.105779 0.000000 16 H 2.719941 3.813188 3.886693 4.313557 2.450371 17 H 3.751733 2.841824 2.566179 3.306696 2.471384 18 H 4.026826 3.305546 3.445528 3.039621 3.899666 19 H 4.152325 4.543880 4.573084 4.549048 4.316201 20 H 2.647301 4.983728 5.435882 5.043633 4.173928 21 H 3.791300 5.030328 5.494752 4.754515 5.011945 22 H 3.054092 3.369569 4.131963 2.970144 3.908133 23 H 2.441227 4.600494 5.395857 4.461083 4.300366 16 17 18 19 20 16 H 0.000000 17 H 1.727953 0.000000 18 H 3.066906 2.493776 0.000000 19 H 2.437335 2.558054 1.752497 0.000000 20 H 2.728733 3.849870 3.063170 2.475719 0.000000 21 H 3.859187 4.337752 2.466022 2.520815 1.754033 22 H 4.131731 4.186043 2.675300 3.825926 3.065090 23 H 4.257484 4.960488 3.819221 4.314325 2.469181 21 22 23 21 H 0.000000 22 H 2.460515 0.000000 23 H 2.519244 1.751922 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2865229 1.7597174 1.2336283 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 414.6396940145 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.34D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000010 0.000049 0.000019 Rot= 1.000000 0.000005 0.000030 -0.000041 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7441875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1561. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1309 336. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1561. Iteration 1 A^-1*A deviation from orthogonality is 6.22D-15 for 1184 1146. Error on total polarization charges = 0.01067 SCF Done: E(RB3LYP) = -350.915097218 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83985731D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001020610 -0.000263926 -0.000437791 2 6 0.000620566 -0.000086245 -0.000432145 3 6 0.000483153 -0.000196813 -0.000077795 4 6 0.000793227 -0.000370968 -0.000066237 5 6 0.002110257 -0.001383845 -0.000785879 6 6 0.000823156 -0.000007053 -0.000296418 7 6 0.000756460 -0.000359399 -0.000293480 8 1 0.000068860 -0.000024697 -0.000031180 9 1 0.000060377 -0.000046877 -0.000022628 10 1 0.000047712 -0.000024682 -0.000040857 11 1 0.000054742 -0.000035678 -0.000024367 12 8 -0.006550711 0.002474103 0.002324128 13 1 -0.000323161 0.000297367 -0.000021376 14 1 -0.000355352 0.000137210 0.000302395 15 1 0.000045492 0.000033838 0.000029196 16 1 0.000000585 -0.000035718 -0.000083528 17 1 0.000038634 -0.000021605 0.000088423 18 1 0.000025177 -0.000038888 0.000041328 19 1 0.000015484 0.000012106 -0.000008335 20 1 0.000058854 0.000007466 -0.000060692 21 1 0.000031632 0.000005959 -0.000034043 22 1 0.000083928 -0.000035247 -0.000015195 23 1 0.000090317 -0.000036409 -0.000053524 ------------------------------------------------------------------- Cartesian Forces: Max 0.006550711 RMS 0.000981080 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000187( 1) 3 C 2 -0.001928( 2) 1 -0.007353( 23) 4 C 3 -0.002005( 3) 2 -0.012014( 24) 1 0.004791( 44) 0 5 C 4 -0.000263( 4) 3 -0.006167( 25) 2 0.007903( 45) 0 6 C 1 0.000807( 5) 2 0.000039( 26) 3 0.005380( 46) 0 7 C 6 0.000301( 6) 1 0.000900( 27) 2 -0.002721( 47) 0 8 H 7 0.000056( 7) 6 0.000019( 28) 1 -0.000109( 48) 0 9 H 7 -0.000057( 8) 6 0.000077( 29) 1 -0.000078( 49) 0 10 H 7 0.000022( 9) 6 0.000062( 30) 1 0.000107( 50) 0 11 H 6 -0.000053( 10) 1 0.000087( 31) 2 0.000058( 51) 0 12 O 5 -0.007936( 11) 6 -0.009368( 32) 1 -0.006063( 52) 0 13 H 12 -0.000311( 12) 5 -0.000518( 33) 6 -0.000203( 53) 0 14 H 12 -0.000118( 13) 5 -0.000814( 34) 6 -0.000251( 54) 0 15 H 5 0.000037( 14) 6 0.000104( 35) 1 0.000017( 55) 0 16 H 4 -0.000073( 15) 3 0.000060( 36) 2 -0.000089( 56) 0 17 H 4 0.000051( 16) 3 -0.000102( 37) 2 -0.000131( 57) 0 18 H 3 0.000033( 17) 2 0.000060( 38) 1 -0.000086( 58) 0 19 H 3 -0.000008( 18) 2 0.000032( 39) 1 -0.000023( 59) 0 20 H 2 -0.000043( 19) 1 -0.000101( 40) 6 -0.000105( 60) 0 21 H 2 -0.000032( 20) 1 -0.000052( 41) 6 0.000046( 61) 0 22 H 1 0.000062( 21) 2 -0.000015( 42) 3 -0.000132( 62) 0 23 H 1 -0.000069( 22) 2 0.000174( 43) 3 -0.000043( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012014156 RMS 0.002971951 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.09D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.06D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.83D-09 Maximum DWI energy std dev = 0.000000009 at pt 71 Maximum DWI gradient std dev = 0.002867951 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.18008 # 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 -1.444094 -0.611496 -0.199463 2 6 0 -1.477609 -0.610354 1.331668 3 6 0 -0.062583 -0.611028 1.915234 4 6 0 0.769727 0.557239 1.377304 5 6 0 0.650093 0.815397 -0.066333 6 6 0 -0.605909 0.541653 -0.775993 7 6 0 -0.532166 0.577273 -2.303490 8 1 0 -0.067962 -0.332599 -2.685867 9 1 0 -1.538757 0.644865 -2.716322 10 1 0 0.043040 1.433948 -2.657401 11 1 0 -1.102167 1.493305 -0.468237 12 8 0 2.123905 -0.470869 -0.955702 13 1 0 2.930671 -0.419211 -0.420814 14 1 0 1.894552 -1.411652 -0.987283 15 1 0 1.284078 1.588134 -0.485735 16 1 0 0.400629 1.512667 1.797103 17 1 0 1.816432 0.528125 1.683899 18 1 0 0.439381 -1.551364 1.670031 19 1 0 -0.091861 -0.546751 3.003979 20 1 0 -2.024312 0.268739 1.689003 21 1 0 -2.025591 -1.485319 1.686946 22 1 0 -1.033534 -1.558496 -0.563606 23 1 0 -2.454157 -0.534322 -0.606054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531498 0.000000 3 C 2.525968 1.530637 0.000000 4 C 2.958570 2.532958 1.531978 0.000000 5 C 2.537591 2.917925 2.543463 1.471409 0.000000 6 C 1.537756 2.555232 2.977680 2.555250 1.468365 7 C 2.582967 3.939377 4.407970 3.904302 2.541518 8 H 2.855474 4.266713 4.609521 4.242982 2.948807 9 H 2.814602 4.238577 5.020724 4.700484 3.441306 10 H 3.526595 4.733309 5.010197 4.192319 2.732170 11 H 2.149265 2.793921 3.345129 2.790382 1.921329 12 O 3.649972 4.268773 3.611461 2.886819 2.148855 13 H 4.384579 4.747701 3.801774 2.975964 2.617432 14 H 3.522423 4.170262 3.591098 3.276131 2.712300 15 H 3.516141 3.970292 3.523416 2.190483 1.083955 16 H 3.449833 2.872565 2.176833 1.106936 2.005196 17 H 3.934059 3.502986 2.209499 1.091073 2.122777 18 H 2.815286 2.162138 1.093766 2.154304 2.942943 19 H 3.477753 2.172779 1.091034 2.146438 3.439877 20 H 2.162815 1.095160 2.161839 2.826135 3.245378 21 H 2.158759 1.091820 2.160995 3.475877 3.940376 22 H 1.094518 2.165234 2.825790 3.390460 2.952499 23 H 1.091559 2.171219 3.475975 3.939371 3.427741 6 7 8 9 10 6 C 0.000000 7 C 1.529691 0.000000 8 H 2.168254 1.090672 0.000000 9 H 2.155397 1.090057 1.766239 0.000000 10 H 2.181060 1.090874 1.770260 1.768673 0.000000 11 H 1.116525 2.128889 3.053095 2.442201 2.471328 12 O 2.917085 3.157507 2.795868 4.214230 3.294557 13 H 3.681957 4.065549 3.758958 5.135893 4.095721 14 H 3.179992 3.402526 2.810873 4.359638 3.783494 15 H 2.179776 2.761306 3.218355 3.719364 2.506009 16 H 2.928619 4.308124 4.870483 4.988517 4.469527 17 H 3.452389 4.627916 4.835975 5.534697 4.776225 18 H 3.384728 4.611276 4.551553 5.289286 5.272176 19 H 3.966996 5.443026 5.693925 6.019576 5.999383 20 H 2.857018 4.273370 4.829948 4.447934 4.952058 21 H 3.491443 4.733728 4.927735 4.915634 5.628029 22 H 2.153740 2.800014 2.634226 3.121576 3.807586 23 H 2.145372 2.794814 3.171789 2.584893 3.783928 11 12 13 14 15 11 H 0.000000 12 O 3.808299 0.000000 13 H 4.463603 0.969352 0.000000 14 H 4.205771 0.968852 1.542520 0.000000 15 H 2.388193 2.272811 2.597098 3.102087 0.000000 16 H 2.718554 3.805526 3.879745 4.305375 2.448985 17 H 3.752531 2.839018 2.562966 3.302129 2.472718 18 H 4.027228 3.301449 3.443825 3.032880 3.900935 19 H 4.151967 4.538111 4.569592 4.541373 4.316138 20 H 2.646430 4.974855 5.429222 5.034254 4.173215 21 H 3.790742 5.023049 5.490334 4.745993 5.012042 22 H 3.054062 3.362454 4.127139 2.962221 3.908794 23 H 2.440930 4.591834 5.389243 4.452675 4.300430 16 17 18 19 20 16 H 0.000000 17 H 1.728188 0.000000 18 H 3.066910 2.494141 0.000000 19 H 2.437273 2.557255 1.752394 0.000000 20 H 2.727523 3.849496 3.063155 2.475591 0.000000 21 H 3.858316 4.337639 2.465914 2.520873 1.754060 22 H 4.130595 4.186595 2.675567 3.825969 3.065074 23 H 4.256188 4.960909 3.819358 4.314271 2.469202 21 22 23 21 H 0.000000 22 H 2.460593 0.000000 23 H 2.519109 1.751830 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2917845 1.7621461 1.2354543 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 414.8441576668 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.34D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000012 0.000051 0.000019 Rot= 1.000000 0.000005 0.000029 -0.000042 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7422987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1188 336. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 323. Iteration 1 A^-1*A deviation from orthogonality is 6.29D-15 for 1181 1144. Error on total polarization charges = 0.01067 SCF Done: E(RB3LYP) = -350.915255047 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83938229D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.61D-02 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 6.57D-03 1.13D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.19D-05 1.49D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.66D-07 5.91D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 4.22D-10 1.80D-06. 37 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.48D-13 4.84D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.82D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 369 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001022691 -0.000269829 -0.000446590 2 6 0.000626507 -0.000086354 -0.000438741 3 6 0.000488700 -0.000196471 -0.000076808 4 6 0.000808532 -0.000379281 -0.000070070 5 6 0.002178576 -0.001456353 -0.000826070 6 6 0.000836847 -0.000019565 -0.000304451 7 6 0.000741936 -0.000357748 -0.000301168 8 1 0.000063142 -0.000025612 -0.000034693 9 1 0.000058754 -0.000042350 -0.000021768 10 1 0.000049073 -0.000026166 -0.000041483 11 1 0.000057507 -0.000037168 -0.000022935 12 8 -0.006634796 0.002562257 0.002396284 13 1 -0.000328045 0.000302348 -0.000014803 14 1 -0.000358639 0.000141831 0.000302435 15 1 0.000044677 0.000033284 0.000029396 16 1 0.000001648 -0.000036297 -0.000086348 17 1 0.000039234 -0.000023372 0.000089813 18 1 0.000026946 -0.000038833 0.000041619 19 1 0.000015262 0.000012896 -0.000008275 20 1 0.000059789 0.000007972 -0.000061849 21 1 0.000031613 0.000006478 -0.000034100 22 1 0.000079869 -0.000036938 -0.000015988 23 1 0.000090179 -0.000034728 -0.000053405 ------------------------------------------------------------------- Cartesian Forces: Max 0.006634796 RMS 0.000999671 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000248( 1) 3 C 2 -0.001943( 2) 1 -0.007274( 23) 4 C 3 -0.002010( 3) 2 -0.012127( 24) 1 0.005261( 44) 0 5 C 4 -0.000311( 4) 3 -0.006126( 25) 2 0.008180( 45) 0 6 C 1 0.000816( 5) 2 0.000235( 26) 3 0.005592( 46) 0 7 C 6 0.000313( 6) 1 0.000864( 27) 2 -0.002661( 47) 0 8 H 7 0.000057( 7) 6 0.000026( 28) 1 -0.000098( 48) 0 9 H 7 -0.000055( 8) 6 0.000075( 29) 1 -0.000070( 49) 0 10 H 7 0.000022( 9) 6 0.000063( 30) 1 0.000111( 50) 0 11 H 6 -0.000054( 10) 1 0.000088( 31) 2 0.000065( 51) 0 12 O 5 -0.008089( 11) 6 -0.009199( 32) 1 -0.006086( 52) 0 13 H 12 -0.000312( 12) 5 -0.000536( 33) 6 -0.000201( 53) 0 14 H 12 -0.000121( 13) 5 -0.000821( 34) 6 -0.000247( 54) 0 15 H 5 0.000036( 14) 6 0.000104( 35) 1 0.000017( 55) 0 16 H 4 -0.000075( 15) 3 0.000064( 36) 2 -0.000091( 56) 0 17 H 4 0.000052( 16) 3 -0.000106( 37) 2 -0.000132( 57) 0 18 H 3 0.000033( 17) 2 0.000064( 38) 1 -0.000085( 58) 0 19 H 3 -0.000008( 18) 2 0.000031( 39) 1 -0.000025( 59) 0 20 H 2 -0.000044( 19) 1 -0.000104( 40) 6 -0.000107( 60) 0 21 H 2 -0.000032( 20) 1 -0.000051( 41) 6 0.000046( 61) 0 22 H 1 0.000063( 21) 2 -0.000013( 42) 3 -0.000123( 62) 0 23 H 1 -0.000069( 22) 2 0.000173( 43) 3 -0.000039( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012126532 RMS 0.003003871 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.14D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.09D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.88D-09 Maximum DWI energy std dev = 0.000000011 at pt 66 Maximum DWI gradient std dev = 0.001942632 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.25100 # 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 -1.442684 -0.611873 -0.200085 2 6 0 -1.476740 -0.610474 1.331058 3 6 0 -0.061902 -0.611300 1.915126 4 6 0 0.770854 0.556707 1.377202 5 6 0 0.653138 0.813333 -0.067495 6 6 0 -0.604745 0.541614 -0.776420 7 6 0 -0.531154 0.576782 -2.303912 8 1 0 -0.066968 -0.333030 -2.686462 9 1 0 -1.537804 0.644210 -2.716672 10 1 0 0.043855 1.433506 -2.658087 11 1 0 -1.101183 1.492678 -0.468599 12 8 0 2.116986 -0.468167 -0.953188 13 1 0 2.925408 -0.414178 -0.420893 14 1 0 1.888590 -1.409342 -0.982312 15 1 0 1.284894 1.588742 -0.485307 16 1 0 0.400651 1.512105 1.795662 17 1 0 1.817088 0.527724 1.685402 18 1 0 0.439817 -1.551994 1.670724 19 1 0 -0.091607 -0.546541 3.003846 20 1 0 -2.023320 0.268875 1.687980 21 1 0 -2.025072 -1.485210 1.686386 22 1 0 -1.032246 -1.559103 -0.563874 23 1 0 -2.452680 -0.534870 -0.606926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531522 0.000000 3 C 2.526000 1.530654 0.000000 4 C 2.958575 2.533006 1.532020 0.000000 5 C 2.537964 2.918828 2.543943 1.472026 0.000000 6 C 1.537802 2.555219 2.977970 2.555501 1.469243 7 C 2.582610 3.939126 4.408176 3.904641 2.541666 8 H 2.855243 4.266719 4.609997 4.243459 2.948167 9 H 2.814250 4.238169 5.020771 4.700783 3.441943 10 H 3.526350 4.733216 5.010658 4.192954 2.732583 11 H 2.148920 2.793395 3.344992 2.790617 1.923548 12 O 3.641300 4.260621 3.604895 2.879784 2.137650 13 H 4.378135 4.742022 3.797350 2.969489 2.606700 14 H 3.513577 4.161168 3.582797 3.268331 2.702502 15 H 3.516211 3.970183 3.523652 2.190496 1.083948 16 H 3.448503 2.871549 2.176482 1.106772 2.005837 17 H 3.934445 3.502907 2.209242 1.091069 2.123440 18 H 2.815593 2.162180 1.093782 2.154614 2.943073 19 H 3.477766 2.172764 1.091049 2.146385 3.440500 20 H 2.162787 1.095170 2.161819 2.826100 3.246776 21 H 2.158857 1.091828 2.161036 3.475949 3.941092 22 H 1.094552 2.165234 2.825834 3.390516 2.952179 23 H 1.091577 2.171164 3.475975 3.939477 3.428519 6 7 8 9 10 6 C 0.000000 7 C 1.529668 0.000000 8 H 2.168517 1.090675 0.000000 9 H 2.155390 1.090074 1.766145 0.000000 10 H 2.181014 1.090895 1.770236 1.768634 0.000000 11 H 1.116122 2.128890 3.053150 2.442206 2.471533 12 O 2.908388 3.151034 2.791443 4.207701 3.289515 13 H 3.674496 4.059013 3.754159 5.129430 4.089293 14 H 3.172592 3.398011 2.808342 4.354912 3.780616 15 H 2.179899 2.762140 3.219600 3.720048 2.507040 16 H 2.927162 4.306924 4.869561 4.987184 4.468709 17 H 3.453409 4.629392 4.837743 5.535985 4.778147 18 H 3.385678 4.612180 4.552776 5.289947 5.273386 19 H 3.967090 5.443101 5.694366 6.019444 5.999702 20 H 2.856573 4.272770 4.829632 4.447197 4.951553 21 H 3.491526 4.733505 4.927827 4.915158 5.627948 22 H 2.154285 2.800148 2.634463 3.121652 3.807811 23 H 2.145323 2.794243 3.171251 2.584233 3.783445 11 12 13 14 15 11 H 0.000000 12 O 3.799520 0.000000 13 H 4.455538 0.969433 0.000000 14 H 4.198139 0.968929 1.542898 0.000000 15 H 2.388069 2.267635 2.589812 3.098382 0.000000 16 H 2.717123 3.797823 3.872736 4.297203 2.447566 17 H 3.753287 2.836177 2.559694 3.297580 2.474059 18 H 4.027581 3.297346 3.442041 3.026201 3.902159 19 H 4.151570 4.532345 4.566042 4.533769 4.316061 20 H 2.645536 4.965998 5.422529 5.024929 4.172470 21 H 3.790164 5.015812 5.485890 4.737558 5.012116 22 H 3.054045 3.355498 4.122417 2.954455 3.909506 23 H 2.440620 4.583251 5.382658 4.444350 4.300463 16 17 18 19 20 16 H 0.000000 17 H 1.728426 0.000000 18 H 3.066895 2.494457 0.000000 19 H 2.437222 2.556454 1.752302 0.000000 20 H 2.726325 3.849122 3.063153 2.475464 0.000000 21 H 3.857456 4.337522 2.465844 2.520930 1.754087 22 H 4.129518 4.187218 2.675902 3.826057 3.065057 23 H 4.254883 4.961329 3.819524 4.314218 2.469200 21 22 23 21 H 0.000000 22 H 2.460657 0.000000 23 H 2.518982 1.751724 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2970509 1.7645777 1.2372583 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 415.0491120078 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.34D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000016 0.000053 0.000019 Rot= 1.000000 0.000004 0.000029 -0.000042 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7413552. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1513 314. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 306. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-14 for 1181 1145. Error on total polarization charges = 0.01067 SCF Done: E(RB3LYP) = -350.915415853 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83869939D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001023419 -0.000275629 -0.000455513 2 6 0.000634284 -0.000087027 -0.000445339 3 6 0.000497800 -0.000196996 -0.000079179 4 6 0.000824818 -0.000387677 -0.000075704 5 6 0.002245521 -0.001531945 -0.000865001 6 6 0.000851117 -0.000034222 -0.000313777 7 6 0.000726078 -0.000356235 -0.000309794 8 1 0.000057366 -0.000026678 -0.000038171 9 1 0.000057168 -0.000037812 -0.000020884 10 1 0.000050250 -0.000027688 -0.000042134 11 1 0.000061161 -0.000038936 -0.000021385 12 8 -0.006726156 0.002653935 0.002470764 13 1 -0.000328552 0.000308144 -0.000005509 14 1 -0.000364901 0.000145190 0.000304631 15 1 0.000047092 0.000034790 0.000027554 16 1 0.000002110 -0.000035508 -0.000089512 17 1 0.000039692 -0.000025207 0.000092076 18 1 0.000027875 -0.000038450 0.000041764 19 1 0.000015539 0.000013044 -0.000008271 20 1 0.000060980 0.000008535 -0.000062830 21 1 0.000031694 0.000006914 -0.000034109 22 1 0.000075689 -0.000037979 -0.000016650 23 1 0.000089957 -0.000032562 -0.000053026 ------------------------------------------------------------------- Cartesian Forces: Max 0.006726156 RMS 0.001019366 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000315( 1) 3 C 2 -0.001961( 2) 1 -0.007198( 23) 4 C 3 -0.002014( 3) 2 -0.012261( 24) 1 0.005793( 44) 0 5 C 4 -0.000366( 4) 3 -0.006082( 25) 2 0.008492( 45) 0 6 C 1 0.000825( 5) 2 0.000465( 26) 3 0.005854( 46) 0 7 C 6 0.000326( 6) 1 0.000824( 27) 2 -0.002599( 47) 0 8 H 7 0.000057( 7) 6 0.000033( 28) 1 -0.000086( 48) 0 9 H 7 -0.000053( 8) 6 0.000073( 29) 1 -0.000062( 49) 0 10 H 7 0.000021( 9) 6 0.000064( 30) 1 0.000115( 50) 0 11 H 6 -0.000056( 10) 1 0.000090( 31) 2 0.000073( 51) 0 12 O 5 -0.008250( 11) 6 -0.009023( 32) 1 -0.006134( 52) 0 13 H 12 -0.000308( 12) 5 -0.000554( 33) 6 -0.000201( 53) 0 14 H 12 -0.000124( 13) 5 -0.000834( 34) 6 -0.000246( 54) 0 15 H 5 0.000040( 14) 6 0.000103( 35) 1 0.000016( 55) 0 16 H 4 -0.000076( 15) 3 0.000069( 36) 2 -0.000095( 56) 0 17 H 4 0.000053( 16) 3 -0.000111( 37) 2 -0.000135( 57) 0 18 H 3 0.000033( 17) 2 0.000066( 38) 1 -0.000084( 58) 0 19 H 3 -0.000008( 18) 2 0.000032( 39) 1 -0.000025( 59) 0 20 H 2 -0.000044( 19) 1 -0.000105( 40) 6 -0.000110( 60) 0 21 H 2 -0.000033( 20) 1 -0.000051( 41) 6 0.000045( 61) 0 22 H 1 0.000063( 21) 2 -0.000012( 42) 3 -0.000115( 62) 0 23 H 1 -0.000068( 22) 2 0.000172( 43) 3 -0.000035( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012261368 RMS 0.003045164 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.96D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.97D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.93D-09 Maximum DWI energy std dev = 0.000000002 at pt 31 Maximum DWI gradient std dev = 0.001332262 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.32192 # 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 -1.441300 -0.612250 -0.200707 2 6 0 -1.475876 -0.610592 1.330450 3 6 0 -0.061222 -0.611568 1.915015 4 6 0 0.771982 0.556175 1.377094 5 6 0 0.656218 0.811211 -0.068688 6 6 0 -0.603582 0.541555 -0.776852 7 6 0 -0.530183 0.576301 -2.304337 8 1 0 -0.066087 -0.333470 -2.687102 9 1 0 -1.536897 0.643638 -2.717001 10 1 0 0.044674 1.433047 -2.658771 11 1 0 -1.100162 1.492037 -0.468930 12 8 0 2.110108 -0.465426 -0.950643 13 1 0 2.920151 -0.409156 -0.420878 14 1 0 1.882650 -1.406987 -0.977384 15 1 0 1.285705 1.589329 -0.484898 16 1 0 0.400681 1.511550 1.794190 17 1 0 1.817739 0.527305 1.686911 18 1 0 0.440263 -1.552612 1.671404 19 1 0 -0.091352 -0.546333 3.003712 20 1 0 -2.022327 0.269016 1.686962 21 1 0 -2.024560 -1.485095 1.685836 22 1 0 -1.031043 -1.559726 -0.564152 23 1 0 -2.451234 -0.535374 -0.607775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531549 0.000000 3 C 2.526044 1.530674 0.000000 4 C 2.958596 2.533059 1.532061 0.000000 5 C 2.538356 2.919749 2.544425 1.472661 0.000000 6 C 1.537849 2.555203 2.978254 2.555752 1.470138 7 C 2.582256 3.938874 4.408389 3.904993 2.541822 8 H 2.855011 4.266736 4.610515 4.243998 2.947560 9 H 2.813917 4.237769 5.020830 4.701084 3.442586 10 H 3.526107 4.733120 5.011106 4.193577 2.732983 11 H 2.148567 2.792845 3.344809 2.790800 1.925770 12 O 3.632693 4.252498 3.598337 2.872735 2.126368 13 H 4.371724 4.736325 3.792882 2.962970 2.595905 14 H 3.504779 4.152112 3.574535 3.260544 2.692631 15 H 3.516286 3.970072 3.523882 2.190509 1.083952 16 H 3.447178 2.870542 2.176139 1.106606 2.006512 17 H 3.934848 3.502824 2.208972 1.091067 2.124115 18 H 2.815912 2.162230 1.093800 2.154911 2.943164 19 H 3.477788 2.172749 1.091065 2.146336 3.441137 20 H 2.162757 1.095181 2.161798 2.826065 3.248212 21 H 2.158958 1.091837 2.161081 3.476026 3.941820 22 H 1.094584 2.165237 2.825921 3.390631 2.951894 23 H 1.091596 2.171106 3.475980 3.939582 3.429310 6 7 8 9 10 6 C 0.000000 7 C 1.529643 0.000000 8 H 2.168785 1.090678 0.000000 9 H 2.155384 1.090092 1.766046 0.000000 10 H 2.180966 1.090916 1.770213 1.768594 0.000000 11 H 1.115717 2.128889 3.053208 2.442201 2.471747 12 O 2.899711 3.144649 2.787208 4.201273 3.284497 13 H 3.667050 4.052573 3.749548 5.123069 4.082921 14 H 3.165182 3.393523 2.805913 4.350245 3.777699 15 H 2.180016 2.762975 3.220901 3.720712 2.508049 16 H 2.925695 4.305709 4.868671 4.985813 4.467860 17 H 3.454436 4.630897 4.839600 5.537289 4.780072 18 H 3.386607 4.613085 4.554039 5.290631 5.274568 19 H 3.967183 5.443185 5.694850 6.019318 6.000013 20 H 2.856132 4.272164 4.829317 4.446445 4.951046 21 H 3.491607 4.733286 4.927925 4.914702 5.627867 22 H 2.154843 2.800306 2.634722 3.121772 3.808055 23 H 2.145270 2.793668 3.170693 2.583586 3.782965 11 12 13 14 15 11 H 0.000000 12 O 3.790718 0.000000 13 H 4.447444 0.969529 0.000000 14 H 4.190469 0.969014 1.543299 0.000000 15 H 2.387903 2.262427 2.582529 3.094639 0.000000 16 H 2.715626 3.790077 3.865665 4.289022 2.446132 17 H 3.753999 2.833317 2.556374 3.293048 2.475421 18 H 4.027881 3.293248 3.440201 3.019563 3.903358 19 H 4.151131 4.526576 4.562432 4.526205 4.315986 20 H 2.644624 4.957154 5.415809 5.015632 4.171723 21 H 3.789571 5.008615 5.481428 4.729178 5.012187 22 H 3.054031 3.348686 4.117799 2.946811 3.910262 23 H 2.440302 4.574745 5.376117 4.436087 4.300486 16 17 18 19 20 16 H 0.000000 17 H 1.728670 0.000000 18 H 3.066877 2.494742 0.000000 19 H 2.437195 2.555640 1.752215 0.000000 20 H 2.725134 3.848743 3.063155 2.475336 0.000000 21 H 3.856607 4.337398 2.465790 2.520985 1.754113 22 H 4.128481 4.187905 2.676286 3.826178 3.065038 23 H 4.253558 4.961755 3.819710 4.314163 2.469175 21 22 23 21 H 0.000000 22 H 2.460710 0.000000 23 H 2.518864 1.751611 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3023218 1.7670136 1.2390418 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 415.2545969513 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.34D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000019 0.000054 0.000019 Rot= 1.000000 0.000003 0.000028 -0.000043 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7366467. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 313. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1562 1489. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 313. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-14 for 1177 1142. Error on total polarization charges = 0.01067 SCF Done: E(RB3LYP) = -350.915579810 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83778690D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001024380 -0.000279497 -0.000464214 2 6 0.000642757 -0.000087498 -0.000451597 3 6 0.000508106 -0.000197678 -0.000083235 4 6 0.000838900 -0.000390831 -0.000078767 5 6 0.002323837 -0.001609584 -0.000912637 6 6 0.000864335 -0.000045488 -0.000322020 7 6 0.000710173 -0.000355645 -0.000318367 8 1 0.000051181 -0.000027619 -0.000042368 9 1 0.000055418 -0.000033456 -0.000020000 10 1 0.000051396 -0.000029227 -0.000042891 11 1 0.000063676 -0.000040438 -0.000020067 12 8 -0.006810711 0.002743150 0.002555913 13 1 -0.000340150 0.000312432 -0.000003731 14 1 -0.000370039 0.000152086 0.000310117 15 1 0.000043715 0.000032734 0.000029365 16 1 0.000003233 -0.000037284 -0.000092395 17 1 0.000040034 -0.000026788 0.000093069 18 1 0.000030365 -0.000038020 0.000040558 19 1 0.000016134 0.000013025 -0.000008740 20 1 0.000062345 0.000008989 -0.000063773 21 1 0.000031929 0.000007430 -0.000034118 22 1 0.000069249 -0.000040194 -0.000017354 23 1 0.000089736 -0.000030601 -0.000052750 ------------------------------------------------------------------- Cartesian Forces: Max 0.006810711 RMS 0.001039340 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000385( 1) 3 C 2 -0.001979( 2) 1 -0.007118( 23) 4 C 3 -0.002021( 3) 2 -0.012404( 24) 1 0.006348( 44) 0 5 C 4 -0.000426( 4) 3 -0.006045( 25) 2 0.008810( 45) 0 6 C 1 0.000835( 5) 2 0.000719( 26) 3 0.006145( 46) 0 7 C 6 0.000339( 6) 1 0.000780( 27) 2 -0.002537( 47) 0 8 H 7 0.000058( 7) 6 0.000042( 28) 1 -0.000074( 48) 0 9 H 7 -0.000051( 8) 6 0.000071( 29) 1 -0.000054( 49) 0 10 H 7 0.000021( 9) 6 0.000065( 30) 1 0.000119( 50) 0 11 H 6 -0.000057( 10) 1 0.000091( 31) 2 0.000080( 51) 0 12 O 5 -0.008416( 11) 6 -0.008842( 32) 1 -0.006212( 52) 0 13 H 12 -0.000317( 12) 5 -0.000569( 33) 6 -0.000199( 53) 0 14 H 12 -0.000130( 13) 5 -0.000848( 34) 6 -0.000249( 54) 0 15 H 5 0.000035( 14) 6 0.000103( 35) 1 0.000018( 55) 0 16 H 4 -0.000079( 15) 3 0.000072( 36) 2 -0.000096( 56) 0 17 H 4 0.000054( 16) 3 -0.000115( 37) 2 -0.000135( 57) 0 18 H 3 0.000035( 17) 2 0.000069( 38) 1 -0.000080( 58) 0 19 H 3 -0.000009( 18) 2 0.000033( 39) 1 -0.000025( 59) 0 20 H 2 -0.000045( 19) 1 -0.000107( 40) 6 -0.000113( 60) 0 21 H 2 -0.000033( 20) 1 -0.000051( 41) 6 0.000045( 61) 0 22 H 1 0.000063( 21) 2 -0.000010( 42) 3 -0.000101( 62) 0 23 H 1 -0.000068( 22) 2 0.000171( 43) 3 -0.000032( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012404103 RMS 0.003092570 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.97D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.98D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.10D-09 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.002529993 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.39284 # 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 -1.439946 -0.612622 -0.201328 2 6 0 -1.475016 -0.610709 1.329847 3 6 0 -0.060539 -0.611831 1.914899 4 6 0 0.773107 0.555649 1.376982 5 6 0 0.659340 0.809023 -0.069921 6 6 0 -0.602424 0.541482 -0.777287 7 6 0 -0.529254 0.575831 -2.304766 8 1 0 -0.065320 -0.333918 -2.687794 9 1 0 -1.536038 0.643149 -2.717310 10 1 0 0.045493 1.432572 -2.659454 11 1 0 -1.099115 1.491385 -0.469231 12 8 0 2.103277 -0.462650 -0.948063 13 1 0 2.914892 -0.404144 -0.420787 14 1 0 1.876730 -1.404585 -0.972448 15 1 0 1.286483 1.589903 -0.484494 16 1 0 0.400722 1.510998 1.792704 17 1 0 1.818387 0.526870 1.688412 18 1 0 0.440736 -1.553209 1.672049 19 1 0 -0.091087 -0.546137 3.003572 20 1 0 -2.021330 0.269162 1.685952 21 1 0 -2.024053 -1.484976 1.685298 22 1 0 -1.029961 -1.560377 -0.564443 23 1 0 -2.449825 -0.535826 -0.608599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531578 0.000000 3 C 2.526100 1.530697 0.000000 4 C 2.958636 2.533115 1.532100 0.000000 5 C 2.538768 2.920696 2.544909 1.473319 0.000000 6 C 1.537897 2.555186 2.978529 2.556005 1.471052 7 C 2.581904 3.938624 4.408607 3.905358 2.541981 8 H 2.854783 4.266767 4.611079 4.244608 2.946983 9 H 2.813602 4.237377 5.020900 4.701387 3.443235 10 H 3.525866 4.733020 5.011541 4.194191 2.733369 11 H 2.148204 2.792272 3.344583 2.790935 1.928012 12 O 3.624159 4.244405 3.591783 2.865680 2.115003 13 H 4.365345 4.730612 3.788371 2.956421 2.585033 14 H 3.496022 4.143067 3.566265 3.252741 2.682658 15 H 3.516350 3.969938 3.524088 2.190509 1.083953 16 H 3.445865 2.869542 2.175798 1.106430 2.007243 17 H 3.935263 3.502736 2.208688 1.091067 2.124790 18 H 2.816240 2.162294 1.093821 2.155183 2.943193 19 H 3.477819 2.172737 1.091081 2.146289 3.441796 20 H 2.162725 1.095191 2.161774 2.826025 3.249697 21 H 2.159060 1.091846 2.161130 3.476106 3.942565 22 H 1.094614 2.165244 2.826067 3.390834 2.951668 23 H 1.091615 2.171044 3.475990 3.939688 3.430117 6 7 8 9 10 6 C 0.000000 7 C 1.529617 0.000000 8 H 2.169065 1.090682 0.000000 9 H 2.155379 1.090110 1.765939 0.000000 10 H 2.180915 1.090937 1.770189 1.768552 0.000000 11 H 1.115310 2.128890 3.053275 2.442184 2.471976 12 O 2.891066 3.138360 2.783172 4.194954 3.279513 13 H 3.659619 4.046216 3.745119 5.116798 4.076593 14 H 3.157763 3.389082 2.803622 4.345658 3.774769 15 H 2.180112 2.763808 3.222265 3.721349 2.509036 16 H 2.924229 4.304493 4.867831 4.984418 4.466996 17 H 3.455461 4.632417 4.841538 5.538598 4.781986 18 H 3.387500 4.613973 4.555326 5.291322 5.275701 19 H 3.967275 5.443276 5.695380 6.019200 6.000318 20 H 2.855695 4.271553 4.829010 4.445681 4.950539 21 H 3.491688 4.733071 4.928032 4.914267 5.627786 22 H 2.155435 2.800503 2.635024 3.121934 3.808335 23 H 2.145213 2.793092 3.170124 2.582954 3.782488 11 12 13 14 15 11 H 0.000000 12 O 3.781910 0.000000 13 H 4.439328 0.969620 0.000000 14 H 4.182765 0.969103 1.543695 0.000000 15 H 2.387681 2.257216 2.575267 3.090866 0.000000 16 H 2.714083 3.782299 3.858545 4.280805 2.444674 17 H 3.754668 2.830426 2.553005 3.288480 2.476789 18 H 4.028122 3.289125 3.438279 3.012894 3.904500 19 H 4.150659 4.520799 4.558762 4.518626 4.315898 20 H 2.643694 4.948329 5.409065 5.006335 4.170950 21 H 3.788961 5.001459 5.476949 4.720824 5.012238 22 H 3.054030 3.342057 4.113317 2.939318 3.911083 23 H 2.439964 4.566326 5.369619 4.427890 4.300480 16 17 18 19 20 16 H 0.000000 17 H 1.728918 0.000000 18 H 3.066842 2.494978 0.000000 19 H 2.437187 2.554816 1.752137 0.000000 20 H 2.723947 3.848356 3.063168 2.475212 0.000000 21 H 3.855765 4.337266 2.465769 2.521036 1.754140 22 H 4.127510 4.188680 2.676733 3.826343 3.065013 23 H 4.252218 4.962179 3.819917 4.314108 2.469124 21 22 23 21 H 0.000000 22 H 2.460740 0.000000 23 H 2.518755 1.751477 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3075886 1.7694555 1.2408038 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 415.4606136785 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.34D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000022 0.000055 0.000020 Rot= 1.000000 0.000003 0.000027 -0.000043 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7375872. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 317. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1126 815. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 324. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-15 for 1531 1294. Error on total polarization charges = 0.01067 SCF Done: E(RB3LYP) = -350.915747095 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83663360D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001022254 -0.000281878 -0.000472695 2 6 0.000652690 -0.000088037 -0.000457709 3 6 0.000521262 -0.000198771 -0.000090798 4 6 0.000854431 -0.000394127 -0.000084018 5 6 0.002402282 -0.001690722 -0.000959691 6 6 0.000878825 -0.000058579 -0.000331521 7 6 0.000692893 -0.000355346 -0.000327822 8 1 0.000045318 -0.000028672 -0.000046341 9 1 0.000053507 -0.000028970 -0.000019099 10 1 0.000052414 -0.000030800 -0.000043727 11 1 0.000066813 -0.000041976 -0.000018622 12 8 -0.006904458 0.002832780 0.002642659 13 1 -0.000346009 0.000319128 0.000001480 14 1 -0.000376797 0.000156977 0.000318099 15 1 0.000043313 0.000032239 0.000029410 16 1 0.000003693 -0.000037534 -0.000095498 17 1 0.000040799 -0.000028548 0.000094665 18 1 0.000031673 -0.000037440 0.000039418 19 1 0.000017166 0.000012447 -0.000009272 20 1 0.000063883 0.000009472 -0.000064463 21 1 0.000032285 0.000007908 -0.000034066 22 1 0.000062661 -0.000041827 -0.000018333 23 1 0.000089103 -0.000027722 -0.000052058 ------------------------------------------------------------------- Cartesian Forces: Max 0.006904458 RMS 0.001060502 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000461( 1) 3 C 2 -0.002000( 2) 1 -0.007040( 23) 4 C 3 -0.002029( 3) 2 -0.012565( 24) 1 0.006960( 44) 0 5 C 4 -0.000493( 4) 3 -0.006004( 25) 2 0.009161( 45) 0 6 C 1 0.000844( 5) 2 0.001012( 26) 3 0.006501( 46) 0 7 C 6 0.000353( 6) 1 0.000732( 27) 2 -0.002473( 47) 0 8 H 7 0.000059( 7) 6 0.000050( 28) 1 -0.000062( 48) 0 9 H 7 -0.000049( 8) 6 0.000069( 29) 1 -0.000045( 49) 0 10 H 7 0.000021( 9) 6 0.000067( 30) 1 0.000122( 50) 0 11 H 6 -0.000058( 10) 1 0.000093( 31) 2 0.000087( 51) 0 12 O 5 -0.008589( 11) 6 -0.008651( 32) 1 -0.006320( 52) 0 13 H 12 -0.000320( 12) 5 -0.000587( 33) 6 -0.000200( 53) 0 14 H 12 -0.000135( 13) 5 -0.000865( 34) 6 -0.000256( 54) 0 15 H 5 0.000035( 14) 6 0.000102( 35) 1 0.000017( 55) 0 16 H 4 -0.000081( 15) 3 0.000076( 36) 2 -0.000099( 56) 0 17 H 4 0.000055( 16) 3 -0.000119( 37) 2 -0.000137( 57) 0 18 H 3 0.000035( 17) 2 0.000070( 38) 1 -0.000077( 58) 0 19 H 3 -0.000009( 18) 2 0.000035( 39) 1 -0.000024( 59) 0 20 H 2 -0.000046( 19) 1 -0.000108( 40) 6 -0.000116( 60) 0 21 H 2 -0.000034( 20) 1 -0.000050( 41) 6 0.000045( 61) 0 22 H 1 0.000063( 21) 2 -0.000008( 42) 3 -0.000088( 62) 0 23 H 1 -0.000067( 22) 2 0.000169( 43) 3 -0.000026( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012565139 RMS 0.003150465 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.93D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.95D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.05D-09 Maximum DWI energy std dev = 0.000000008 at pt 70 Maximum DWI gradient std dev = 0.002455838 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.46376 # 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 -1.438624 -0.612988 -0.201947 2 6 0 -1.474161 -0.610825 1.329248 3 6 0 -0.059853 -0.612091 1.914775 4 6 0 0.774230 0.555130 1.376866 5 6 0 0.662503 0.806772 -0.071190 6 6 0 -0.601271 0.541393 -0.777726 7 6 0 -0.528366 0.575370 -2.305199 8 1 0 -0.064661 -0.334371 -2.688534 9 1 0 -1.535226 0.642737 -2.717598 10 1 0 0.046309 1.432084 -2.660136 11 1 0 -1.098039 1.490722 -0.469503 12 8 0 2.096493 -0.459845 -0.945449 13 1 0 2.909645 -0.399120 -0.420627 14 1 0 1.870830 -1.402148 -0.967464 15 1 0 1.287241 1.590460 -0.484100 16 1 0 0.400770 1.510451 1.791199 17 1 0 1.819031 0.526417 1.689907 18 1 0 0.441226 -1.553787 1.672657 19 1 0 -0.090810 -0.545955 3.003425 20 1 0 -2.020329 0.269312 1.684953 21 1 0 -2.023550 -1.484852 1.684772 22 1 0 -1.029003 -1.561050 -0.564749 23 1 0 -2.448457 -0.536217 -0.609391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531610 0.000000 3 C 2.526168 1.530723 0.000000 4 C 2.958695 2.533176 1.532137 0.000000 5 C 2.539203 2.921668 2.545393 1.474000 0.000000 6 C 1.537945 2.555168 2.978795 2.556259 1.471986 7 C 2.581556 3.938375 4.408826 3.905736 2.542147 8 H 2.854561 4.266813 4.611681 4.245283 2.946432 9 H 2.813303 4.236993 5.020976 4.701691 3.443892 10 H 3.525626 4.732916 5.011959 4.194795 2.733743 11 H 2.147831 2.791679 3.344314 2.791022 1.930271 12 O 3.615702 4.236344 3.585231 2.858619 2.103562 13 H 4.359014 4.724896 3.783830 2.949843 2.574088 14 H 3.487302 4.134011 3.557952 3.244897 2.672581 15 H 3.516409 3.969790 3.524272 2.190499 1.083955 16 H 3.444560 2.868549 2.175461 1.106247 2.008025 17 H 3.935692 3.502644 2.208387 1.091068 2.125469 18 H 2.816573 2.162363 1.093843 2.155439 2.943163 19 H 3.477860 2.172725 1.091097 2.146247 3.442472 20 H 2.162690 1.095202 2.161749 2.825981 3.251229 21 H 2.159165 1.091855 2.161185 3.476191 3.943326 22 H 1.094640 2.165253 2.826272 3.391126 2.951503 23 H 1.091635 2.170978 3.476004 3.939793 3.430940 6 7 8 9 10 6 C 0.000000 7 C 1.529589 0.000000 8 H 2.169355 1.090687 0.000000 9 H 2.155376 1.090128 1.765828 0.000000 10 H 2.180862 1.090959 1.770165 1.768509 0.000000 11 H 1.114901 2.128891 3.053348 2.442159 2.472215 12 O 2.882453 3.132167 2.779330 4.188744 3.274568 13 H 3.652207 4.039946 3.740868 5.110619 4.070307 14 H 3.150339 3.384709 2.801491 4.341168 3.771854 15 H 2.180192 2.764641 3.223685 3.721964 2.510006 16 H 2.922762 4.303272 4.867033 4.982997 4.466114 17 H 3.456486 4.633955 4.843552 5.539916 4.783895 18 H 3.388356 4.614841 4.556631 5.292015 5.276788 19 H 3.967367 5.443373 5.695950 6.019089 6.000614 20 H 2.855265 4.270941 4.828712 4.444910 4.950034 21 H 3.491767 4.732859 4.928149 4.913853 5.627704 22 H 2.156056 2.800731 2.635367 3.122130 3.808647 23 H 2.145152 2.792515 3.169552 2.582336 3.782013 11 12 13 14 15 11 H 0.000000 12 O 3.773098 0.000000 13 H 4.431187 0.969713 0.000000 14 H 4.175026 0.969198 1.544096 0.000000 15 H 2.387409 2.251995 2.568005 3.087057 0.000000 16 H 2.712488 3.774491 3.851375 4.272532 2.443199 17 H 3.755294 2.827507 2.549590 3.283849 2.478163 18 H 4.028303 3.284981 3.436305 3.006161 3.905590 19 H 4.150156 4.515010 4.555043 4.510993 4.315800 20 H 2.642752 4.939525 5.402306 4.997021 4.170161 21 H 3.788338 4.994342 5.472470 4.712471 5.012273 22 H 3.054038 3.335612 4.108990 2.931972 3.911969 23 H 2.439606 4.557997 5.363179 4.419762 4.300453 16 17 18 19 20 16 H 0.000000 17 H 1.729175 0.000000 18 H 3.066797 2.495175 0.000000 19 H 2.437201 2.553979 1.752064 0.000000 20 H 2.722762 3.847963 3.063184 2.475091 0.000000 21 H 3.854931 4.337126 2.465769 2.521082 1.754167 22 H 4.126604 4.189545 2.677240 3.826550 3.064982 23 H 4.250856 4.962602 3.820139 4.314051 2.469046 21 22 23 21 H 0.000000 22 H 2.460746 0.000000 23 H 2.518658 1.751322 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3128478 1.7719047 1.2425446 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 415.6671296523 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.35D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000026 0.000057 0.000021 Rot= 1.000000 0.000003 0.000027 -0.000042 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7366467. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1559. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 783 105. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1553 279. Error on total polarization charges = 0.01067 SCF Done: E(RB3LYP) = -350.915917884 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83522138D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001017581 -0.000281864 -0.000480958 2 6 0.000663449 -0.000088124 -0.000463572 3 6 0.000536102 -0.000199808 -0.000101048 4 6 0.000870974 -0.000396360 -0.000090323 5 6 0.002484094 -0.001775533 -0.001009297 6 6 0.000894038 -0.000071749 -0.000341530 7 6 0.000675026 -0.000355558 -0.000337839 8 1 0.000039491 -0.000029631 -0.000050363 9 1 0.000051542 -0.000024622 -0.000018209 10 1 0.000053273 -0.000032353 -0.000044632 11 1 0.000070138 -0.000043463 -0.000017182 12 8 -0.007001702 0.002920553 0.002734129 13 1 -0.000351781 0.000327420 0.000005865 14 1 -0.000383567 0.000162129 0.000329536 15 1 0.000042945 0.000031849 0.000029435 16 1 0.000004152 -0.000037803 -0.000098723 17 1 0.000041604 -0.000030404 0.000096311 18 1 0.000032646 -0.000037013 0.000038127 19 1 0.000018506 0.000011600 -0.000010001 20 1 0.000065548 0.000009959 -0.000064975 21 1 0.000032780 0.000008388 -0.000033975 22 1 0.000054991 -0.000043501 -0.000019700 23 1 0.000088170 -0.000024113 -0.000051077 ------------------------------------------------------------------- Cartesian Forces: Max 0.007001702 RMS 0.001082480 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000541( 1) 3 C 2 -0.002022( 2) 1 -0.006961( 23) 4 C 3 -0.002037( 3) 2 -0.012740( 24) 1 0.007619( 44) 0 5 C 4 -0.000567( 4) 3 -0.005963( 25) 2 0.009537( 45) 0 6 C 1 0.000853( 5) 2 0.001338( 26) 3 0.006916( 46) 0 7 C 6 0.000368( 6) 1 0.000682( 27) 2 -0.002409( 47) 0 8 H 7 0.000059( 7) 6 0.000058( 28) 1 -0.000051( 48) 0 9 H 7 -0.000047( 8) 6 0.000066( 29) 1 -0.000038( 49) 0 10 H 7 0.000021( 9) 6 0.000069( 30) 1 0.000126( 50) 0 11 H 6 -0.000060( 10) 1 0.000095( 31) 2 0.000095( 51) 0 12 O 5 -0.008767( 11) 6 -0.008448( 32) 1 -0.006461( 52) 0 13 H 12 -0.000323( 12) 5 -0.000606( 33) 6 -0.000204( 53) 0 14 H 12 -0.000141( 13) 5 -0.000885( 34) 6 -0.000268( 54) 0 15 H 5 0.000034( 14) 6 0.000102( 35) 1 0.000017( 55) 0 16 H 4 -0.000083( 15) 3 0.000080( 36) 2 -0.000102( 56) 0 17 H 4 0.000056( 16) 3 -0.000124( 37) 2 -0.000138( 57) 0 18 H 3 0.000035( 17) 2 0.000071( 38) 1 -0.000074( 58) 0 19 H 3 -0.000010( 18) 2 0.000038( 39) 1 -0.000022( 59) 0 20 H 2 -0.000046( 19) 1 -0.000109( 40) 6 -0.000119( 60) 0 21 H 2 -0.000034( 20) 1 -0.000050( 41) 6 0.000046( 61) 0 22 H 1 0.000062( 21) 2 -0.000005( 42) 3 -0.000073( 62) 0 23 H 1 -0.000066( 22) 2 0.000166( 43) 3 -0.000020( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012739644 RMS 0.003218276 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.91D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.94D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.05D-09 Maximum DWI energy std dev = 0.000000007 at pt 70 Maximum DWI gradient std dev = 0.002425352 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.53468 # 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 -1.437339 -0.613344 -0.202563 2 6 0 -1.473310 -0.610937 1.328655 3 6 0 -0.059161 -0.612347 1.914638 4 6 0 0.775350 0.554620 1.376744 5 6 0 0.665705 0.804460 -0.072498 6 6 0 -0.600123 0.541289 -0.778169 7 6 0 -0.527520 0.574918 -2.305636 8 1 0 -0.064103 -0.334829 -2.689320 9 1 0 -1.534462 0.642398 -2.717867 10 1 0 0.047120 1.431583 -2.660818 11 1 0 -1.096933 1.490049 -0.469748 12 8 0 2.089757 -0.457016 -0.942801 13 1 0 2.904420 -0.394061 -0.420413 14 1 0 1.864954 -1.399682 -0.962383 15 1 0 1.287977 1.591000 -0.483716 16 1 0 0.400825 1.509910 1.789676 17 1 0 1.819673 0.525947 1.691394 18 1 0 0.441725 -1.554351 1.673229 19 1 0 -0.090517 -0.545790 3.003268 20 1 0 -2.019324 0.269467 1.683968 21 1 0 -2.023048 -1.484724 1.684258 22 1 0 -1.028183 -1.561742 -0.565074 23 1 0 -2.447135 -0.536537 -0.610150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531643 0.000000 3 C 2.526246 1.530750 0.000000 4 C 2.958774 2.533241 1.532171 0.000000 5 C 2.539660 2.922664 2.545875 1.474702 0.000000 6 C 1.537995 2.555149 2.979047 2.556512 1.472939 7 C 2.581211 3.938127 4.409044 3.906124 2.542317 8 H 2.854348 4.266875 4.612317 4.246019 2.945904 9 H 2.813018 4.236618 5.021055 4.701997 3.444556 10 H 3.525388 4.732810 5.012359 4.195390 2.734105 11 H 2.147447 2.791068 3.344000 2.791058 1.932545 12 O 3.607325 4.228316 3.578678 2.851554 2.092050 13 H 4.352747 4.719194 3.779276 2.943248 2.563072 14 H 3.478619 4.124922 3.549558 3.236981 2.662392 15 H 3.516465 3.969625 3.524432 2.190476 1.083960 16 H 3.443264 2.867563 2.175127 1.106056 2.008859 17 H 3.936138 3.502545 2.208069 1.091071 2.126153 18 H 2.816908 2.162434 1.093864 2.155683 2.943080 19 H 3.477908 2.172715 1.091113 2.146207 3.443165 20 H 2.162652 1.095212 2.161722 2.825934 3.252810 21 H 2.159271 1.091864 2.161242 3.476279 3.944102 22 H 1.094660 2.165266 2.826540 3.391516 2.951406 23 H 1.091657 2.170906 3.476021 3.939896 3.431780 6 7 8 9 10 6 C 0.000000 7 C 1.529561 0.000000 8 H 2.169654 1.090692 0.000000 9 H 2.155375 1.090146 1.765713 0.000000 10 H 2.180806 1.090981 1.770140 1.768465 0.000000 11 H 1.114491 2.128891 3.053427 2.442127 2.472461 12 O 2.873878 3.126076 2.775675 4.182647 3.269672 13 H 3.644817 4.033757 3.736787 5.104528 4.064056 14 H 3.142914 3.380430 2.799551 4.336801 3.768987 15 H 2.180257 2.765474 3.225156 3.722558 2.510959 16 H 2.921292 4.302047 4.866274 4.981551 4.465214 17 H 3.457512 4.635511 4.845637 5.541242 4.785799 18 H 3.389175 4.615689 4.557952 5.292706 5.277829 19 H 3.967455 5.443475 5.696556 6.018982 6.000901 20 H 2.854844 4.270330 4.828427 4.444133 4.949533 21 H 3.491846 4.732650 4.928276 4.913458 5.627622 22 H 2.156706 2.800988 2.635751 3.122349 3.808991 23 H 2.145085 2.791940 3.168986 2.581731 3.781540 11 12 13 14 15 11 H 0.000000 12 O 3.764284 0.000000 13 H 4.423022 0.969808 0.000000 14 H 4.167254 0.969299 1.544505 0.000000 15 H 2.387086 2.246771 2.560734 3.083213 0.000000 16 H 2.710843 3.766658 3.844162 4.264179 2.441705 17 H 3.755878 2.824560 2.546138 3.279120 2.479544 18 H 4.028423 3.280818 3.434308 2.999325 3.906634 19 H 4.149621 4.509205 4.551291 4.503263 4.315689 20 H 2.641803 4.930744 5.395548 4.987669 4.169358 21 H 3.787705 4.987263 5.468009 4.704094 5.012292 22 H 3.054053 3.329362 4.104848 2.924784 3.912927 23 H 2.439224 4.549766 5.356812 4.411711 4.300403 16 17 18 19 20 16 H 0.000000 17 H 1.729443 0.000000 18 H 3.066746 2.495338 0.000000 19 H 2.437237 2.553127 1.751993 0.000000 20 H 2.721580 3.847562 3.063200 2.474973 0.000000 21 H 3.854102 4.336975 2.465781 2.521123 1.754194 22 H 4.125767 4.190510 2.677814 3.826806 3.064943 23 H 4.249469 4.963026 3.820376 4.313991 2.468935 21 22 23 21 H 0.000000 22 H 2.460728 0.000000 23 H 2.518574 1.751142 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3180948 1.7743623 1.2442637 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 415.8741229062 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.35D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000030 0.000059 0.000023 Rot= 1.000000 0.000003 0.000026 -0.000041 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7328907. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1548. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1366 1008. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 323. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-15 for 1371 955. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -350.916092360 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83353823D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.63D-02 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 6.30D-03 1.20D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 7.84D-05 1.58D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.55D-07 5.71D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 4.07D-10 1.84D-06. 37 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.34D-13 4.92D-08. 3 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.68D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 370 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001009543 -0.000279124 -0.000488920 2 6 0.000674798 -0.000087547 -0.000469254 3 6 0.000552160 -0.000200680 -0.000113543 4 6 0.000889006 -0.000398597 -0.000097966 5 6 0.002569242 -0.001863830 -0.001061492 6 6 0.000909967 -0.000085140 -0.000352103 7 6 0.000656718 -0.000356245 -0.000348419 8 1 0.000033840 -0.000030514 -0.000054416 9 1 0.000049526 -0.000020443 -0.000017332 10 1 0.000053948 -0.000033857 -0.000045600 11 1 0.000073693 -0.000044900 -0.000015754 12 8 -0.007102231 0.003006644 0.002830352 13 1 -0.000357413 0.000337712 0.000009122 14 1 -0.000390719 0.000167660 0.000346074 15 1 0.000042547 0.000031253 0.000029422 16 1 0.000004672 -0.000038096 -0.000102035 17 1 0.000042476 -0.000032456 0.000097938 18 1 0.000034131 -0.000036902 0.000035312 19 1 0.000020048 0.000010643 -0.000010901 20 1 0.000067307 0.000010472 -0.000065324 21 1 0.000033384 0.000008892 -0.000033850 22 1 0.000046460 -0.000045284 -0.000021535 23 1 0.000086897 -0.000019658 -0.000049774 ------------------------------------------------------------------- Cartesian Forces: Max 0.007102231 RMS 0.001105273 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000628( 1) 3 C 2 -0.002047( 2) 1 -0.006883( 23) 4 C 3 -0.002046( 3) 2 -0.012929( 24) 1 0.008341( 44) 0 5 C 4 -0.000649( 4) 3 -0.005917( 25) 2 0.009949( 45) 0 6 C 1 0.000862( 5) 2 0.001702( 26) 3 0.007403( 46) 0 7 C 6 0.000383( 6) 1 0.000629( 27) 2 -0.002346( 47) 0 8 H 7 0.000060( 7) 6 0.000066( 28) 1 -0.000040( 48) 0 9 H 7 -0.000044( 8) 6 0.000064( 29) 1 -0.000030( 49) 0 10 H 7 0.000020( 9) 6 0.000071( 30) 1 0.000129( 50) 0 11 H 6 -0.000061( 10) 1 0.000097( 31) 2 0.000103( 51) 0 12 O 5 -0.008951( 11) 6 -0.008227( 32) 1 -0.006638( 52) 0 13 H 12 -0.000327( 12) 5 -0.000625( 33) 6 -0.000211( 53) 0 14 H 12 -0.000149( 13) 5 -0.000908( 34) 6 -0.000288( 54) 0 15 H 5 0.000034( 14) 6 0.000101( 35) 1 0.000017( 55) 0 16 H 4 -0.000085( 15) 3 0.000084( 36) 2 -0.000106( 56) 0 17 H 4 0.000057( 16) 3 -0.000129( 37) 2 -0.000139( 57) 0 18 H 3 0.000037( 17) 2 0.000071( 38) 1 -0.000069( 58) 0 19 H 3 -0.000011( 18) 2 0.000041( 39) 1 -0.000021( 59) 0 20 H 2 -0.000047( 19) 1 -0.000109( 40) 6 -0.000122( 60) 0 21 H 2 -0.000035( 20) 1 -0.000049( 41) 6 0.000046( 61) 0 22 H 1 0.000062( 21) 2 -0.000000( 42) 3 -0.000057( 62) 0 23 H 1 -0.000065( 22) 2 0.000162( 43) 3 -0.000012( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012929227 RMS 0.003298288 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.95D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.96D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.95D-09 Maximum DWI energy std dev = 0.000000009 at pt 66 Maximum DWI gradient std dev = 0.001831352 at pt 43 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.60559 # 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 -1.436094 -0.613686 -0.203176 2 6 0 -1.472463 -0.611047 1.328068 3 6 0 -0.058463 -0.612598 1.914486 4 6 0 0.776468 0.554120 1.376616 5 6 0 0.668947 0.802082 -0.073847 6 6 0 -0.598982 0.541172 -0.778615 7 6 0 -0.526716 0.574476 -2.306076 8 1 0 -0.063641 -0.335288 -2.690151 9 1 0 -1.533744 0.642126 -2.718117 10 1 0 0.047920 1.431072 -2.661500 11 1 0 -1.095800 1.489370 -0.469967 12 8 0 2.083076 -0.454169 -0.940117 13 1 0 2.899232 -0.388939 -0.420176 14 1 0 1.859095 -1.397192 -0.957108 15 1 0 1.288680 1.591525 -0.483334 16 1 0 0.400891 1.509373 1.788140 17 1 0 1.820313 0.525453 1.692866 18 1 0 0.442239 -1.554896 1.673734 19 1 0 -0.090201 -0.545651 3.003097 20 1 0 -2.018314 0.269625 1.683002 21 1 0 -2.022547 -1.484591 1.683758 22 1 0 -1.027524 -1.562452 -0.565424 23 1 0 -2.445863 -0.536778 -0.610869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531678 0.000000 3 C 2.526333 1.530779 0.000000 4 C 2.958876 2.533310 1.532202 0.000000 5 C 2.540142 2.923685 2.546352 1.475428 0.000000 6 C 1.538046 2.555130 2.979285 2.556765 1.473912 7 C 2.580869 3.937880 4.409257 3.906523 2.542491 8 H 2.854151 4.266955 4.612983 4.246813 2.945394 9 H 2.812744 4.236250 5.021135 4.702304 3.445229 10 H 3.525151 4.732701 5.012738 4.195975 2.734456 11 H 2.147050 2.790440 3.343644 2.791048 1.934841 12 O 3.599039 4.220324 3.572121 2.844490 2.080469 13 H 4.346568 4.713535 3.774736 2.936656 2.551989 14 H 3.469952 4.115742 3.540998 3.228926 2.652057 15 H 3.516510 3.969435 3.524556 2.190431 1.083961 16 H 3.441981 2.866583 2.174794 1.105857 2.009754 17 H 3.936598 3.502440 2.207731 1.091077 2.126839 18 H 2.817233 2.162504 1.093888 2.155907 2.942920 19 H 3.477965 2.172705 1.091129 2.146172 3.443874 20 H 2.162611 1.095223 2.161693 2.825883 3.254443 21 H 2.159380 1.091874 2.161304 3.476373 3.944894 22 H 1.094673 2.165284 2.826881 3.392017 2.951386 23 H 1.091679 2.170829 3.476039 3.939997 3.432635 6 7 8 9 10 6 C 0.000000 7 C 1.529532 0.000000 8 H 2.169964 1.090698 0.000000 9 H 2.155375 1.090165 1.765594 0.000000 10 H 2.180747 1.091004 1.770112 1.768418 0.000000 11 H 1.114079 2.128893 3.053514 2.442089 2.472713 12 O 2.865348 3.120091 2.772208 4.176665 3.264835 13 H 3.637456 4.027643 3.732864 5.098520 4.057826 14 H 3.135483 3.376283 2.797855 4.332589 3.766216 15 H 2.180299 2.766305 3.226673 3.723130 2.511899 16 H 2.919827 4.300825 4.865558 4.980089 4.464304 17 H 3.458533 4.637078 4.847783 5.542570 4.787695 18 H 3.389934 4.616491 4.559259 5.293370 5.278801 19 H 3.967542 5.443578 5.697195 6.018880 6.001180 20 H 2.854435 4.269723 4.828160 4.443356 4.949038 21 H 3.491924 4.732446 4.928417 4.913080 5.627539 22 H 2.157390 2.801274 2.636184 3.122581 3.809370 23 H 2.145014 2.791369 3.168438 2.581138 3.781068 11 12 13 14 15 11 H 0.000000 12 O 3.755481 0.000000 13 H 4.414839 0.969899 0.000000 14 H 4.159441 0.969406 1.544912 0.000000 15 H 2.386705 2.241557 2.553450 3.079328 0.000000 16 H 2.709157 3.758807 3.836921 4.255686 2.440188 17 H 3.756421 2.821579 2.542662 3.274206 2.480926 18 H 4.028470 3.276608 3.432307 2.992270 3.907604 19 H 4.149062 4.503381 4.547534 4.495342 4.315558 20 H 2.640849 4.921994 5.388814 4.978228 4.168530 21 H 3.787062 4.980224 5.463598 4.695632 5.012286 22 H 3.054078 3.323329 4.100931 2.917755 3.913964 23 H 2.438811 4.541643 5.350539 4.403733 4.300321 16 17 18 19 20 16 H 0.000000 17 H 1.729722 0.000000 18 H 3.066683 2.495457 0.000000 19 H 2.437297 2.552260 1.751934 0.000000 20 H 2.720401 3.847155 3.063215 2.474863 0.000000 21 H 3.853280 4.336812 2.465810 2.521156 1.754221 22 H 4.125014 4.191586 2.678449 3.827114 3.064896 23 H 4.248057 4.963446 3.820617 4.313928 2.468790 21 22 23 21 H 0.000000 22 H 2.460682 0.000000 23 H 2.518503 1.750931 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233226 1.7768310 1.2459608 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 416.0816427826 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.35D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000033 0.000061 0.000025 Rot= 1.000000 0.000003 0.000025 -0.000040 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7310163. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1216 433. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1193 570. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -350.916270729 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.83157158D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000995085 -0.000272497 -0.000495597 2 6 0.000686765 -0.000086084 -0.000474730 3 6 0.000570056 -0.000202441 -0.000130184 4 6 0.000909600 -0.000402807 -0.000107806 5 6 0.002653071 -0.001955942 -0.001113214 6 6 0.000926663 -0.000100493 -0.000364179 7 6 0.000637785 -0.000357138 -0.000359779 8 1 0.000028511 -0.000031420 -0.000058234 9 1 0.000047481 -0.000016473 -0.000016494 10 1 0.000054384 -0.000035265 -0.000046617 11 1 0.000078293 -0.000046540 -0.000014206 12 8 -0.007211999 0.003092399 0.002929778 13 1 -0.000356589 0.000351839 0.000013993 14 1 -0.000399908 0.000171689 0.000367139 15 1 0.000045320 0.000032813 0.000027169 16 1 0.000005111 -0.000037367 -0.000105732 17 1 0.000043475 -0.000034694 0.000100044 18 1 0.000035356 -0.000036827 0.000032319 19 1 0.000022227 0.000008842 -0.000012123 20 1 0.000069193 0.000011085 -0.000065435 21 1 0.000034120 0.000009357 -0.000033666 22 1 0.000040794 -0.000048105 -0.000024485 23 1 0.000085207 -0.000013930 -0.000047961 ------------------------------------------------------------------- Cartesian Forces: Max 0.007211999 RMS 0.001129224 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000719( 1) 3 C 2 -0.002076( 2) 1 -0.006816( 23) 4 C 3 -0.002053( 3) 2 -0.013140( 24) 1 0.009140( 44) 0 5 C 4 -0.000738( 4) 3 -0.005861( 25) 2 0.010407( 45) 0 6 C 1 0.000869( 5) 2 0.002105( 26) 3 0.007968( 46) 0 7 C 6 0.000399( 6) 1 0.000574( 27) 2 -0.002284( 47) 0 8 H 7 0.000061( 7) 6 0.000074( 28) 1 -0.000029( 48) 0 9 H 7 -0.000042( 8) 6 0.000061( 29) 1 -0.000023( 49) 0 10 H 7 0.000020( 9) 6 0.000073( 30) 1 0.000131( 50) 0 11 H 6 -0.000063( 10) 1 0.000101( 31) 2 0.000113( 51) 0 12 O 5 -0.009144( 11) 6 -0.007988( 32) 1 -0.006850( 52) 0 13 H 12 -0.000325( 12) 5 -0.000646( 33) 6 -0.000226( 53) 0 14 H 12 -0.000156( 13) 5 -0.000936( 34) 6 -0.000314( 54) 0 15 H 5 0.000037( 14) 6 0.000101( 35) 1 0.000015( 55) 0 16 H 4 -0.000086( 15) 3 0.000090( 36) 2 -0.000110( 56) 0 17 H 4 0.000059( 16) 3 -0.000134( 37) 2 -0.000141( 57) 0 18 H 3 0.000038( 17) 2 0.000070( 38) 1 -0.000063( 58) 0 19 H 3 -0.000012( 18) 2 0.000046( 39) 1 -0.000017( 59) 0 20 H 2 -0.000047( 19) 1 -0.000109( 40) 6 -0.000126( 60) 0 21 H 2 -0.000036( 20) 1 -0.000048( 41) 6 0.000047( 61) 0 22 H 1 0.000064( 21) 2 0.000005( 42) 3 -0.000044( 62) 0 23 H 1 -0.000063( 22) 2 0.000157( 43) 3 -0.000001( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013140039 RMS 0.003393392 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.88D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.92D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.13D-09 Maximum DWI energy std dev = 0.000000004 at pt 22 Maximum DWI gradient std dev = 0.001133504 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.67651 # 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 -1.434893 -0.614013 -0.203783 2 6 0 -1.471621 -0.611150 1.327488 3 6 0 -0.057759 -0.612846 1.914317 4 6 0 0.777588 0.553625 1.376477 5 6 0 0.672221 0.799650 -0.075229 6 6 0 -0.597844 0.541039 -0.779066 7 6 0 -0.525952 0.574041 -2.306521 8 1 0 -0.063265 -0.335750 -2.691019 9 1 0 -1.533072 0.641914 -2.718350 10 1 0 0.048709 1.430552 -2.662181 11 1 0 -1.094626 1.488688 -0.470160 12 8 0 2.076443 -0.451309 -0.937400 13 1 0 2.894103 -0.383735 -0.419925 14 1 0 1.853251 -1.394684 -0.951632 15 1 0 1.289380 1.592027 -0.482977 16 1 0 0.400964 1.508845 1.786580 17 1 0 1.820952 0.524940 1.694335 18 1 0 0.442758 -1.555430 1.674185 19 1 0 -0.089861 -0.545539 3.002911 20 1 0 -2.017298 0.269790 1.682056 21 1 0 -2.022048 -1.484452 1.683272 22 1 0 -1.026972 -1.563165 -0.565798 23 1 0 -2.444644 -0.536939 -0.611550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531714 0.000000 3 C 2.526429 1.530809 0.000000 4 C 2.958999 2.533385 1.532230 0.000000 5 C 2.540649 2.924727 2.546823 1.476171 0.000000 6 C 1.538098 2.555111 2.979505 2.557017 1.474900 7 C 2.580533 3.937637 4.409464 3.906931 2.542672 8 H 2.853968 4.267048 4.613667 4.247652 2.944899 9 H 2.812480 4.235888 5.021213 4.702612 3.445909 10 H 3.524917 4.732590 5.013097 4.196549 2.734799 11 H 2.146646 2.789799 3.343242 2.790985 1.937135 12 O 3.590842 4.212366 3.565558 2.837418 2.068835 13 H 4.340501 4.707942 3.770235 2.930075 2.540861 14 H 3.461303 4.106469 3.532265 3.220722 2.641594 15 H 3.516564 3.969244 3.524665 2.190383 1.083976 16 H 3.440704 2.865610 2.174469 1.105656 2.010688 17 H 3.937079 3.502330 2.207375 1.091084 2.127535 18 H 2.817553 2.162571 1.093913 2.156119 2.942703 19 H 3.478029 2.172696 1.091145 2.146140 3.444597 20 H 2.162566 1.095234 2.161662 2.825833 3.256120 21 H 2.159489 1.091883 2.161367 3.476470 3.945698 22 H 1.094689 2.165312 2.827269 3.392591 2.951409 23 H 1.091701 2.170748 3.476059 3.940097 3.433505 6 7 8 9 10 6 C 0.000000 7 C 1.529502 0.000000 8 H 2.170276 1.090706 0.000000 9 H 2.155378 1.090184 1.765477 0.000000 10 H 2.180685 1.091027 1.770083 1.768371 0.000000 11 H 1.113667 2.128894 3.053603 2.442052 2.472964 12 O 2.856858 3.114209 2.768914 4.170794 3.260058 13 H 3.630136 4.021611 3.729101 5.092602 4.051619 14 H 3.128046 3.372271 2.796398 4.328535 3.763550 15 H 2.180335 2.767135 3.228223 3.723687 2.512821 16 H 2.918356 4.299593 4.864867 4.978600 4.463371 17 H 3.459558 4.638665 4.849988 5.543911 4.789594 18 H 3.390645 4.617257 4.560557 5.294015 5.279719 19 H 3.967625 5.443684 5.697855 6.018782 6.001450 20 H 2.854040 4.269124 4.827909 4.442581 4.948550 21 H 3.492002 4.732245 4.928566 4.912720 5.627455 22 H 2.158080 2.801569 2.636635 3.122819 3.809758 23 H 2.144940 2.790802 3.167906 2.580555 3.780597 11 12 13 14 15 11 H 0.000000 12 O 3.746676 0.000000 13 H 4.406637 0.970007 0.000000 14 H 4.151582 0.969522 1.545348 0.000000 15 H 2.386279 2.236334 2.546124 3.075391 0.000000 16 H 2.707410 3.750933 3.829656 4.247049 2.438665 17 H 3.756920 2.818575 2.539181 3.269119 2.482323 18 H 4.028451 3.272367 3.430343 2.985003 3.908529 19 H 4.148476 4.497533 4.543791 4.487220 4.315427 20 H 2.639899 4.913273 5.382126 4.968696 4.167709 21 H 3.786416 4.973222 5.459263 4.687080 5.012276 22 H 3.054101 3.317454 4.097215 2.910832 3.915046 23 H 2.438381 4.533623 5.344381 4.395826 4.300228 16 17 18 19 20 16 H 0.000000 17 H 1.730013 0.000000 18 H 3.066620 2.495548 0.000000 19 H 2.437389 2.551373 1.751878 0.000000 20 H 2.719224 3.846742 3.063228 2.474759 0.000000 21 H 3.852465 4.336638 2.465844 2.521180 1.754249 22 H 4.124310 4.192739 2.679122 3.827457 3.064852 23 H 4.246616 4.963870 3.820864 4.313862 2.468616 21 22 23 21 H 0.000000 22 H 2.460627 0.000000 23 H 2.518448 1.750721 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3285318 1.7793112 1.2476368 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 416.2896097515 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.35D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000036 0.000064 0.000027 Rot= 1.000000 0.000004 0.000024 -0.000039 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7319532. Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 1550. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1550 244. Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 1550. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-15 for 1323 370. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -350.916453238 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.82930039D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000981955 -0.000265221 -0.000502536 2 6 0.000698771 -0.000084144 -0.000479887 3 6 0.000589811 -0.000204705 -0.000149721 4 6 0.000929843 -0.000403477 -0.000117136 5 6 0.002746424 -0.002050336 -0.001173577 6 6 0.000942528 -0.000111913 -0.000374828 7 6 0.000619197 -0.000358939 -0.000371061 8 1 0.000023347 -0.000032075 -0.000062595 9 1 0.000045477 -0.000012894 -0.000015685 10 1 0.000054643 -0.000036631 -0.000047739 11 1 0.000081750 -0.000047713 -0.000013004 12 8 -0.007316305 0.003175887 0.003040146 13 1 -0.000364719 0.000365933 0.000010051 14 1 -0.000410599 0.000179243 0.000395338 15 1 0.000041585 0.000030229 0.000029093 16 1 0.000006293 -0.000038995 -0.000109009 17 1 0.000044427 -0.000037584 0.000101043 18 1 0.000037187 -0.000036778 0.000027700 19 1 0.000024569 0.000006954 -0.000013592 20 1 0.000071223 0.000011642 -0.000065479 21 1 0.000034887 0.000009957 -0.000033472 22 1 0.000034079 -0.000049412 -0.000027481 23 1 0.000083623 -0.000009029 -0.000046566 ------------------------------------------------------------------- Cartesian Forces: Max 0.007316305 RMS 0.001153738 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000814( 1) 3 C 2 -0.002108( 2) 1 -0.006759( 23) 4 C 3 -0.002063( 3) 2 -0.013371( 24) 1 0.009985( 44) 0 5 C 4 -0.000832( 4) 3 -0.005811( 25) 2 0.010891( 45) 0 6 C 1 0.000877( 5) 2 0.002534( 26) 3 0.008583( 46) 0 7 C 6 0.000416( 6) 1 0.000517( 27) 2 -0.002224( 47) 0 8 H 7 0.000061( 7) 6 0.000083( 28) 1 -0.000019( 48) 0 9 H 7 -0.000040( 8) 6 0.000059( 29) 1 -0.000016( 49) 0 10 H 7 0.000019( 9) 6 0.000075( 30) 1 0.000133( 50) 0 11 H 6 -0.000064( 10) 1 0.000104( 31) 2 0.000121( 51) 0 12 O 5 -0.009344( 11) 6 -0.007743( 32) 1 -0.007101( 52) 0 13 H 12 -0.000336( 12) 5 -0.000662( 33) 6 -0.000242( 53) 0 14 H 12 -0.000167( 13) 5 -0.000972( 34) 6 -0.000348( 54) 0 15 H 5 0.000033( 14) 6 0.000099( 35) 1 0.000016( 55) 0 16 H 4 -0.000090( 15) 3 0.000093( 36) 2 -0.000112( 56) 0 17 H 4 0.000060( 16) 3 -0.000140( 37) 2 -0.000140( 57) 0 18 H 3 0.000040( 17) 2 0.000068( 38) 1 -0.000054( 58) 0 19 H 3 -0.000014( 18) 2 0.000050( 39) 1 -0.000014( 59) 0 20 H 2 -0.000048( 19) 1 -0.000109( 40) 6 -0.000130( 60) 0 21 H 2 -0.000036( 20) 1 -0.000047( 41) 6 0.000047( 61) 0 22 H 1 0.000064( 21) 2 0.000011( 42) 3 -0.000031( 62) 0 23 H 1 -0.000061( 22) 2 0.000152( 43) 3 0.000007( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013371077 RMS 0.003501716 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.90D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.60D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.56D-09 Maximum DWI energy std dev = 0.000000012 at pt 71 Maximum DWI gradient std dev = 0.002290292 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.74743 # 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 -1.433736 -0.614323 -0.204385 2 6 0 -1.470784 -0.611249 1.326915 3 6 0 -0.057047 -0.613092 1.914125 4 6 0 0.778706 0.553139 1.376330 5 6 0 0.675528 0.797159 -0.076650 6 6 0 -0.596716 0.540896 -0.779519 7 6 0 -0.525230 0.573614 -2.306968 8 1 0 -0.062970 -0.336210 -2.691925 9 1 0 -1.532446 0.641757 -2.718568 10 1 0 0.049481 1.430026 -2.662862 11 1 0 -1.093425 1.488005 -0.470331 12 8 0 2.069869 -0.448442 -0.934648 13 1 0 2.889054 -0.378435 -0.419715 14 1 0 1.847377 -1.392150 -0.945828 15 1 0 1.290041 1.592516 -0.482623 16 1 0 0.401053 1.508319 1.785012 17 1 0 1.821591 0.524395 1.695783 18 1 0 0.443290 -1.555946 1.674557 19 1 0 -0.089491 -0.545463 3.002706 20 1 0 -2.016278 0.269959 1.681132 21 1 0 -2.021548 -1.484309 1.682802 22 1 0 -1.026533 -1.563877 -0.566204 23 1 0 -2.443477 -0.537028 -0.612197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531751 0.000000 3 C 2.526531 1.530840 0.000000 4 C 2.959144 2.533466 1.532254 0.000000 5 C 2.541180 2.925792 2.547285 1.476936 0.000000 6 C 1.538153 2.555092 2.979706 2.557268 1.475907 7 C 2.580201 3.937395 4.409660 3.907346 2.542855 8 H 2.853805 4.267161 4.614369 4.248536 2.944414 9 H 2.812223 4.235535 5.021284 4.702920 3.446596 10 H 3.524686 4.732476 5.013431 4.197115 2.735133 11 H 2.146235 2.789150 3.342801 2.790879 1.939445 12 O 3.582744 4.204450 3.558988 2.830351 2.057152 13 H 4.334573 4.702457 3.765818 2.923555 2.529707 14 H 3.452602 4.096994 3.523222 3.212262 2.630927 15 H 3.516606 3.969025 3.524734 2.190313 1.083989 16 H 3.439442 2.864646 2.174145 1.105446 2.011683 17 H 3.937572 3.502212 2.206996 1.091094 2.128234 18 H 2.817854 2.162634 1.093940 2.156313 2.942408 19 H 3.478098 2.172688 1.091162 2.146112 3.445333 20 H 2.162518 1.095245 2.161631 2.825780 3.257845 21 H 2.159600 1.091893 2.161433 3.476571 3.946515 22 H 1.094705 2.165353 2.827707 3.393241 2.951469 23 H 1.091724 2.170666 3.476080 3.940199 3.434393 6 7 8 9 10 6 C 0.000000 7 C 1.529471 0.000000 8 H 2.170598 1.090713 0.000000 9 H 2.155382 1.090202 1.765357 0.000000 10 H 2.180620 1.091051 1.770051 1.768322 0.000000 11 H 1.113253 2.128895 3.053699 2.442016 2.473214 12 O 2.848426 3.108440 2.765796 4.165042 3.255355 13 H 3.622875 4.015651 3.725476 5.086765 4.045419 14 H 3.120564 3.368412 2.795227 4.324649 3.761026 15 H 2.180345 2.767960 3.229805 3.724221 2.513729 16 H 2.916894 4.298369 4.864214 4.977105 4.462434 17 H 3.460578 4.640260 4.852236 5.545253 4.791485 18 H 3.391290 4.617965 4.561822 5.294617 5.280560 19 H 3.967705 5.443790 5.698537 6.018686 6.001711 20 H 2.853659 4.268534 4.827679 4.441811 4.948071 21 H 3.492080 4.732049 4.928732 4.912375 5.627371 22 H 2.158776 2.801863 2.637103 3.123049 3.810149 23 H 2.144864 2.790242 3.167398 2.579983 3.780128 11 12 13 14 15 11 H 0.000000 12 O 3.737894 0.000000 13 H 4.398443 0.970114 0.000000 14 H 4.143635 0.969646 1.545802 0.000000 15 H 2.385788 2.231136 2.538789 3.071386 0.000000 16 H 2.705633 3.743049 3.822410 4.238168 2.437121 17 H 3.757381 2.815532 2.535727 3.263728 2.483723 18 H 4.028359 3.268069 3.428450 2.977366 3.909376 19 H 4.147874 4.491660 4.540110 4.478756 4.315273 20 H 2.638956 4.904590 5.375524 4.958967 4.166862 21 H 3.785768 4.966262 5.455048 4.678330 5.012238 22 H 3.054120 3.311745 4.093721 2.903957 3.916161 23 H 2.437934 4.525717 5.338359 4.387934 4.300104 16 17 18 19 20 16 H 0.000000 17 H 1.730318 0.000000 18 H 3.066546 2.495593 0.000000 19 H 2.437506 2.550467 1.751831 0.000000 20 H 2.718053 3.846322 3.063241 2.474667 0.000000 21 H 3.851657 4.336448 2.465892 2.521195 1.754276 22 H 4.123664 4.193957 2.679823 3.827836 3.064811 23 H 4.245162 4.964292 3.821106 4.313797 2.468418 21 22 23 21 H 0.000000 22 H 2.460571 0.000000 23 H 2.518409 1.750503 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3337151 1.7818050 1.2492912 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 416.4981560038 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.35D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000039 0.000067 0.000030 Rot= 1.000000 0.000005 0.000024 -0.000038 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7282092. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 306. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1469 54. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 306. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1322 370. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -350.916640190 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.82671390D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000968819 -0.000257235 -0.000510347 2 6 0.000711476 -0.000081951 -0.000485376 3 6 0.000611381 -0.000208393 -0.000173095 4 6 0.000952606 -0.000406922 -0.000128760 5 6 0.002840436 -0.002147458 -0.001233938 6 6 0.000958428 -0.000123781 -0.000386586 7 6 0.000600213 -0.000361020 -0.000383044 8 1 0.000018596 -0.000032662 -0.000066544 9 1 0.000043344 -0.000009539 -0.000014992 10 1 0.000054675 -0.000037814 -0.000048888 11 1 0.000085872 -0.000048723 -0.000011752 12 8 -0.007434268 0.003259923 0.003154645 13 1 -0.000366498 0.000381541 0.000006658 14 1 -0.000422680 0.000187245 0.000429886 15 1 0.000039042 0.000030494 0.000028701 16 1 0.000007384 -0.000039488 -0.000112250 17 1 0.000045545 -0.000040451 0.000102583 18 1 0.000038982 -0.000036855 0.000023011 19 1 0.000027427 0.000004384 -0.000015289 20 1 0.000073341 0.000012275 -0.000065399 21 1 0.000035732 0.000010579 -0.000033240 22 1 0.000028224 -0.000050043 -0.000030764 23 1 0.000081920 -0.000004108 -0.000045218 ------------------------------------------------------------------- Cartesian Forces: Max 0.007434268 RMS 0.001180060 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000914( 1) 3 C 2 -0.002147( 2) 1 -0.006717( 23) 4 C 3 -0.002073( 3) 2 -0.013633( 24) 1 0.010915( 44) 0 5 C 4 -0.000933( 4) 3 -0.005752( 25) 2 0.011429( 45) 0 6 C 1 0.000882( 5) 2 0.002999( 26) 3 0.009270( 46) 0 7 C 6 0.000433( 6) 1 0.000459( 27) 2 -0.002166( 47) 0 8 H 7 0.000062( 7) 6 0.000091( 28) 1 -0.000010( 48) 0 9 H 7 -0.000038( 8) 6 0.000057( 29) 1 -0.000010( 49) 0 10 H 7 0.000019( 9) 6 0.000078( 30) 1 0.000135( 50) 0 11 H 6 -0.000065( 10) 1 0.000109( 31) 2 0.000129( 51) 0 12 O 5 -0.009557( 11) 6 -0.007490( 32) 1 -0.007396( 52) 0 13 H 12 -0.000340( 12) 5 -0.000676( 33) 6 -0.000264( 53) 0 14 H 12 -0.000181( 13) 5 -0.001013( 34) 6 -0.000392( 54) 0 15 H 5 0.000031( 14) 6 0.000096( 35) 1 0.000019( 55) 0 16 H 4 -0.000092( 15) 3 0.000098( 36) 2 -0.000114( 56) 0 17 H 4 0.000062( 16) 3 -0.000146( 37) 2 -0.000140( 57) 0 18 H 3 0.000043( 17) 2 0.000067( 38) 1 -0.000046( 58) 0 19 H 3 -0.000016( 18) 2 0.000056( 39) 1 -0.000009( 59) 0 20 H 2 -0.000048( 19) 1 -0.000108( 40) 6 -0.000134( 60) 0 21 H 2 -0.000037( 20) 1 -0.000046( 41) 6 0.000048( 61) 0 22 H 1 0.000064( 21) 2 0.000019( 42) 3 -0.000020( 62) 0 23 H 1 -0.000060( 22) 2 0.000148( 43) 3 0.000016( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013632668 RMS 0.003628456 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 4.86D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.24D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.71D-09 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.002374957 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.81835 # 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 -1.432623 -0.614616 -0.204981 2 6 0 -1.469953 -0.611343 1.326349 3 6 0 -0.056327 -0.613337 1.913910 4 6 0 0.779824 0.552662 1.376172 5 6 0 0.678862 0.794617 -0.078107 6 6 0 -0.595598 0.540744 -0.779975 7 6 0 -0.524546 0.573196 -2.307419 8 1 0 -0.062746 -0.336665 -2.692865 9 1 0 -1.531863 0.641647 -2.718770 10 1 0 0.050232 1.429498 -2.663542 11 1 0 -1.092195 1.487326 -0.470480 12 8 0 2.063354 -0.445572 -0.931862 13 1 0 2.884112 -0.373040 -0.419577 14 1 0 1.841462 -1.389590 -0.939649 15 1 0 1.290652 1.593004 -0.482283 16 1 0 0.401155 1.507795 1.783438 17 1 0 1.822230 0.523822 1.697215 18 1 0 0.443832 -1.556449 1.674851 19 1 0 -0.089088 -0.545427 3.002480 20 1 0 -2.015252 0.270133 1.680233 21 1 0 -2.021049 -1.484160 1.682346 22 1 0 -1.026189 -1.564578 -0.566644 23 1 0 -2.442360 -0.537051 -0.612810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531789 0.000000 3 C 2.526636 1.530872 0.000000 4 C 2.959308 2.533553 1.532274 0.000000 5 C 2.541733 2.926880 2.547738 1.477722 0.000000 6 C 1.538208 2.555074 2.979888 2.557518 1.476930 7 C 2.579873 3.937156 4.409842 3.907768 2.543040 8 H 2.853661 4.267290 4.615080 4.249458 2.943933 9 H 2.811971 4.235187 5.021346 4.703230 3.447291 10 H 3.524454 4.732359 5.013740 4.197670 2.735457 11 H 2.145819 2.788495 3.342322 2.790730 1.941763 12 O 3.574743 4.196577 3.552409 2.823285 2.045430 13 H 4.328812 4.697120 3.761527 2.917134 2.518562 14 H 3.443828 4.087283 3.513826 3.203506 2.620049 15 H 3.516632 3.968782 3.524774 2.190231 1.084005 16 H 3.438194 2.863691 2.173825 1.105231 2.012733 17 H 3.938078 3.502087 2.206595 1.091105 2.128940 18 H 2.818138 2.162696 1.093970 2.156491 2.942043 19 H 3.478172 2.172682 1.091179 2.146087 3.446082 20 H 2.162468 1.095256 2.161600 2.825726 3.259615 21 H 2.159712 1.091902 2.161502 3.476677 3.947346 22 H 1.094723 2.165411 2.828186 3.393954 2.951554 23 H 1.091746 2.170584 3.476102 3.940304 3.435299 6 7 8 9 10 6 C 0.000000 7 C 1.529440 0.000000 8 H 2.170927 1.090722 0.000000 9 H 2.155389 1.090222 1.765239 0.000000 10 H 2.180552 1.091076 1.770015 1.768272 0.000000 11 H 1.112840 2.128897 3.053801 2.441985 2.473460 12 O 2.840055 3.102785 2.762842 4.159408 3.250733 13 H 3.615699 4.009771 3.721980 5.081016 4.039233 14 H 3.113029 3.364717 2.794356 4.320939 3.758666 15 H 2.180324 2.768768 3.231405 3.724721 2.514611 16 H 2.915440 4.297152 4.863592 4.975606 4.461492 17 H 3.461596 4.641863 4.854521 5.546598 4.793373 18 H 3.391873 4.618617 4.563051 5.295178 5.281331 19 H 3.967781 5.443893 5.699231 6.018593 6.001962 20 H 2.853291 4.267952 4.827470 4.441049 4.947598 21 H 3.492158 4.731856 4.928911 4.912045 5.627286 22 H 2.159467 2.802146 2.637576 3.123265 3.810532 23 H 2.144788 2.789687 3.166914 2.579419 3.779660 11 12 13 14 15 11 H 0.000000 12 O 3.729136 0.000000 13 H 4.390282 0.970227 0.000000 14 H 4.135590 0.969777 1.546276 0.000000 15 H 2.385218 2.225979 2.531478 3.067319 0.000000 16 H 2.703823 3.735157 3.815219 4.229011 2.435561 17 H 3.757807 2.812456 2.532343 3.258001 2.485143 18 H 4.028200 3.263718 3.426668 2.969314 3.910165 19 H 4.147260 4.485758 4.536531 4.469902 4.315107 20 H 2.638021 4.895947 5.369045 4.949011 4.165988 21 H 3.785123 4.959344 5.450989 4.669346 5.012177 22 H 3.054132 3.306181 4.090458 2.897098 3.917294 23 H 2.437479 4.517922 5.332499 4.380043 4.299947 16 17 18 19 20 16 H 0.000000 17 H 1.730633 0.000000 18 H 3.066465 2.495598 0.000000 19 H 2.437648 2.549540 1.751790 0.000000 20 H 2.716889 3.845896 3.063254 2.474588 0.000000 21 H 3.850856 4.336244 2.465952 2.521200 1.754304 22 H 4.123066 4.195231 2.680546 3.828247 3.064778 23 H 4.243699 4.964715 3.821344 4.313732 2.468200 21 22 23 21 H 0.000000 22 H 2.460522 0.000000 23 H 2.518385 1.750281 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3388695 1.7843124 1.2509251 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 416.7072130273 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.36D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000041 0.000070 0.000033 Rot= 1.000000 0.000005 0.000023 -0.000037 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7244748. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1542. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1111 898. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 653. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1371 970. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -350.916831925 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.82381361D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000956336 -0.000248836 -0.000519010 2 6 0.000725104 -0.000079874 -0.000491563 3 6 0.000634844 -0.000213539 -0.000199576 4 6 0.000977097 -0.000410644 -0.000141475 5 6 0.002937884 -0.002245634 -0.001297270 6 6 0.000974036 -0.000135059 -0.000398841 7 6 0.000581179 -0.000363384 -0.000395479 8 1 0.000014256 -0.000033155 -0.000070354 9 1 0.000041301 -0.000006538 -0.000014346 10 1 0.000054425 -0.000038936 -0.000050043 11 1 0.000090151 -0.000049669 -0.000010535 12 8 -0.007560818 0.003344166 0.003277178 13 1 -0.000368563 0.000398424 -0.000000379 14 1 -0.000436675 0.000196714 0.000470040 15 1 0.000036536 0.000031150 0.000028434 16 1 0.000008548 -0.000040118 -0.000115462 17 1 0.000046803 -0.000043461 0.000104244 18 1 0.000040794 -0.000037311 0.000018281 19 1 0.000030653 0.000001420 -0.000017235 20 1 0.000075615 0.000012957 -0.000065320 21 1 0.000036610 0.000011172 -0.000033000 22 1 0.000023535 -0.000050397 -0.000034263 23 1 0.000080347 0.000000552 -0.000044025 ------------------------------------------------------------------- Cartesian Forces: Max 0.007560818 RMS 0.001207968 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001017( 1) 3 C 2 -0.002190( 2) 1 -0.006688( 23) 4 C 3 -0.002083( 3) 2 -0.013922( 24) 1 0.011906( 44) 0 5 C 4 -0.001038( 4) 3 -0.005692( 25) 2 0.012006( 45) 0 6 C 1 0.000886( 5) 2 0.003490( 26) 3 0.010012( 46) 0 7 C 6 0.000450( 6) 1 0.000400( 27) 2 -0.002111( 47) 0 8 H 7 0.000063( 7) 6 0.000099( 28) 1 -0.000001( 48) 0 9 H 7 -0.000035( 8) 6 0.000055( 29) 1 -0.000005( 49) 0 10 H 7 0.000018( 9) 6 0.000081( 30) 1 0.000136( 50) 0 11 H 6 -0.000066( 10) 1 0.000113( 31) 2 0.000138( 51) 0 12 O 5 -0.009782( 11) 6 -0.007241( 32) 1 -0.007730( 52) 0 13 H 12 -0.000347( 12) 5 -0.000686( 33) 6 -0.000290( 53) 0 14 H 12 -0.000196( 13) 5 -0.001062( 34) 6 -0.000442( 54) 0 15 H 5 0.000030( 14) 6 0.000093( 35) 1 0.000022( 55) 0 16 H 4 -0.000094( 15) 3 0.000103( 36) 2 -0.000116( 56) 0 17 H 4 0.000064( 16) 3 -0.000153( 37) 2 -0.000141( 57) 0 18 H 3 0.000045( 17) 2 0.000065( 38) 1 -0.000037( 58) 0 19 H 3 -0.000018( 18) 2 0.000063( 39) 1 -0.000003( 59) 0 20 H 2 -0.000049( 19) 1 -0.000108( 40) 6 -0.000139( 60) 0 21 H 2 -0.000038( 20) 1 -0.000045( 41) 6 0.000049( 61) 0 22 H 1 0.000064( 21) 2 0.000026( 42) 3 -0.000011( 62) 0 23 H 1 -0.000058( 22) 2 0.000144( 43) 3 0.000025( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013921858 RMS 0.003771844 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.56D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.71D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 4.04D-09 Maximum DWI energy std dev = 0.000000016 at pt 70 Maximum DWI gradient std dev = 0.002520506 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.88927 # 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 -1.431551 -0.614891 -0.205572 2 6 0 -1.469127 -0.611432 1.325791 3 6 0 -0.055598 -0.613582 1.913669 4 6 0 0.780942 0.552194 1.376004 5 6 0 0.682222 0.792030 -0.079598 6 6 0 -0.594493 0.540584 -0.780433 7 6 0 -0.523902 0.572786 -2.307872 8 1 0 -0.062585 -0.337114 -2.693831 9 1 0 -1.531324 0.641576 -2.718961 10 1 0 0.050959 1.428969 -2.664221 11 1 0 -1.090938 1.486652 -0.470610 12 8 0 2.056897 -0.442703 -0.929043 13 1 0 2.879295 -0.367550 -0.419545 14 1 0 1.835491 -1.387001 -0.933061 15 1 0 1.291212 1.593495 -0.481955 16 1 0 0.401272 1.507273 1.781861 17 1 0 1.822869 0.523222 1.698630 18 1 0 0.444384 -1.556943 1.675072 19 1 0 -0.088651 -0.545432 3.002233 20 1 0 -2.014221 0.270312 1.679356 21 1 0 -2.020551 -1.484007 1.681905 22 1 0 -1.025919 -1.565263 -0.567117 23 1 0 -2.441291 -0.537016 -0.613395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531829 0.000000 3 C 2.526743 1.530905 0.000000 4 C 2.959492 2.533645 1.532291 0.000000 5 C 2.542308 2.927991 2.548183 1.478528 0.000000 6 C 1.538263 2.555055 2.980048 2.557767 1.477969 7 C 2.579547 3.936919 4.410010 3.908195 2.543228 8 H 2.853535 4.267432 4.615792 4.250407 2.943453 9 H 2.811723 4.234846 5.021399 4.703541 3.447993 10 H 3.524223 4.732240 5.014025 4.198217 2.735774 11 H 2.145400 2.787838 3.341810 2.790543 1.944090 12 O 3.566837 4.188746 3.545820 2.816225 2.033680 13 H 4.323234 4.691956 3.757394 2.910844 2.507453 14 H 3.434961 4.077305 3.504035 3.194422 2.608947 15 H 3.516645 3.968517 3.524783 2.190136 1.084023 16 H 3.436962 2.862744 2.173506 1.105009 2.013836 17 H 3.938596 3.501955 2.206174 1.091118 2.129655 18 H 2.818407 2.162756 1.094002 2.156658 2.941617 19 H 3.478249 2.172677 1.091196 2.146065 3.446844 20 H 2.162417 1.095267 2.161568 2.825671 3.261429 21 H 2.159828 1.091912 2.161573 3.476788 3.948192 22 H 1.094742 2.165486 2.828696 3.394715 2.951652 23 H 1.091769 2.170503 3.476126 3.940415 3.436224 6 7 8 9 10 6 C 0.000000 7 C 1.529409 0.000000 8 H 2.171261 1.090731 0.000000 9 H 2.155399 1.090241 1.765123 0.000000 10 H 2.180480 1.091101 1.769977 1.768220 0.000000 11 H 1.112427 2.128900 3.053906 2.441961 2.473699 12 O 2.831749 3.097243 2.760042 4.153889 3.246196 13 H 3.608621 4.003968 3.718596 5.075353 4.033055 14 H 3.105430 3.361191 2.793791 4.317407 3.756482 15 H 2.180273 2.769559 3.233019 3.725191 2.515468 16 H 2.913998 4.295943 4.862998 4.974108 4.460548 17 H 3.462613 4.643474 4.856833 5.547948 4.795259 18 H 3.392401 4.619217 4.564243 5.295700 5.282038 19 H 3.967854 5.443994 5.699931 6.018500 6.002203 20 H 2.852935 4.267380 4.827279 4.440295 4.947132 21 H 3.492237 4.731667 4.929104 4.911727 5.627201 22 H 2.160144 2.802410 2.638044 3.123461 3.810897 23 H 2.144712 2.789138 3.166452 2.578862 3.779192 11 12 13 14 15 11 H 0.000000 12 O 3.720408 0.000000 13 H 4.382171 0.970347 0.000000 14 H 4.127436 0.969915 1.546772 0.000000 15 H 2.384572 2.220870 2.524202 3.063183 0.000000 16 H 2.701988 3.727265 3.808116 4.219550 2.433987 17 H 3.758200 2.809350 2.529066 3.251908 2.486583 18 H 4.027982 3.259317 3.425036 2.960813 3.910901 19 H 4.146635 4.479828 4.533090 4.460616 4.314927 20 H 2.637098 4.887345 5.362719 4.938795 4.165089 21 H 3.784483 4.952469 5.447115 4.660098 5.012094 22 H 3.054133 3.300740 4.087418 2.890217 3.918431 23 H 2.437021 4.510236 5.326813 4.372131 4.299760 16 17 18 19 20 16 H 0.000000 17 H 1.730960 0.000000 18 H 3.066380 2.495569 0.000000 19 H 2.437813 2.548590 1.751752 0.000000 20 H 2.715729 3.845464 3.063270 2.474522 0.000000 21 H 3.850061 4.336027 2.466024 2.521195 1.754333 22 H 4.122505 4.196543 2.681282 3.828679 3.064755 23 H 4.242232 4.965141 3.821578 4.313670 2.467970 21 22 23 21 H 0.000000 22 H 2.460487 0.000000 23 H 2.518376 1.750061 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3439928 1.7868324 1.2525389 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 416.9167353871 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.36D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000043 0.000073 0.000036 Rot= 1.000000 0.000006 0.000022 -0.000036 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7216803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1543. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1317 367. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1543. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1531 662. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -350.917028812 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.82058144D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.63D-02 1.16D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 5.98D-03 1.23D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 7.43D-05 1.61D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.42D-07 5.46D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.78D-10 1.86D-06. 38 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.07D-13 4.64D-08. 4 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.56D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 372 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000945855 -0.000240742 -0.000528448 2 6 0.000739757 -0.000078198 -0.000498614 3 6 0.000659895 -0.000220314 -0.000228311 4 6 0.001003123 -0.000414654 -0.000155141 5 6 0.003039839 -0.002344564 -0.001363269 6 6 0.000989826 -0.000145208 -0.000411354 7 6 0.000562380 -0.000366137 -0.000408226 8 1 0.000010404 -0.000033571 -0.000074005 9 1 0.000039225 -0.000003923 -0.000013830 10 1 0.000053972 -0.000039879 -0.000051288 11 1 0.000094477 -0.000050500 -0.000009375 12 8 -0.007699123 0.003429220 0.003406728 13 1 -0.000370236 0.000416313 -0.000010327 14 1 -0.000451934 0.000207535 0.000513966 15 1 0.000033763 0.000032186 0.000028324 16 1 0.000009706 -0.000040949 -0.000118649 17 1 0.000048021 -0.000046687 0.000105862 18 1 0.000042175 -0.000038231 0.000014378 19 1 0.000034099 -0.000001738 -0.000019377 20 1 0.000078072 0.000013637 -0.000065311 21 1 0.000037548 0.000011796 -0.000032819 22 1 0.000020163 -0.000050105 -0.000037785 23 1 0.000078993 0.000004712 -0.000043130 ------------------------------------------------------------------- Cartesian Forces: Max 0.007699123 RMS 0.001237760 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001121( 1) 3 C 2 -0.002238( 2) 1 -0.006675( 23) 4 C 3 -0.002095( 3) 2 -0.014236( 24) 1 0.012933( 44) 0 5 C 4 -0.001146( 4) 3 -0.005635( 25) 2 0.012609( 45) 0 6 C 1 0.000890( 5) 2 0.003994( 26) 3 0.010785( 46) 0 7 C 6 0.000467( 6) 1 0.000341( 27) 2 -0.002059( 47) 0 8 H 7 0.000063( 7) 6 0.000107( 28) 1 0.000006( 48) 0 9 H 7 -0.000033( 8) 6 0.000053( 29) 1 -0.000001( 49) 0 10 H 7 0.000017( 9) 6 0.000084( 30) 1 0.000137( 50) 0 11 H 6 -0.000067( 10) 1 0.000118( 31) 2 0.000146( 51) 0 12 O 5 -0.010022( 11) 6 -0.007007( 32) 1 -0.008094( 52) 0 13 H 12 -0.000356( 12) 5 -0.000694( 33) 6 -0.000319( 53) 0 14 H 12 -0.000214( 13) 5 -0.001115( 34) 6 -0.000497( 54) 0 15 H 5 0.000029( 14) 6 0.000089( 35) 1 0.000027( 55) 0 16 H 4 -0.000097( 15) 3 0.000107( 36) 2 -0.000118( 56) 0 17 H 4 0.000065( 16) 3 -0.000160( 37) 2 -0.000141( 57) 0 18 H 3 0.000048( 17) 2 0.000063( 38) 1 -0.000031( 58) 0 19 H 3 -0.000020( 18) 2 0.000070( 39) 1 0.000003( 59) 0 20 H 2 -0.000050( 19) 1 -0.000107( 40) 6 -0.000144( 60) 0 21 H 2 -0.000039( 20) 1 -0.000044( 41) 6 0.000050( 61) 0 22 H 1 0.000064( 21) 2 0.000034( 42) 3 -0.000005( 62) 0 23 H 1 -0.000057( 22) 2 0.000141( 43) 3 0.000032( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014236240 RMS 0.003928720 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.90D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.93D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 4.01D-09 Maximum DWI energy std dev = 0.000000019 at pt 66 Maximum DWI gradient std dev = 0.001993629 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.96019 # 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 -1.430518 -0.615150 -0.206158 2 6 0 -1.468308 -0.611518 1.325241 3 6 0 -0.054860 -0.613828 1.913402 4 6 0 0.782057 0.551734 1.375825 5 6 0 0.685604 0.789402 -0.081124 6 6 0 -0.593400 0.540419 -0.780891 7 6 0 -0.523296 0.572383 -2.308326 8 1 0 -0.062474 -0.337553 -2.694819 9 1 0 -1.530826 0.641538 -2.719140 10 1 0 0.051658 1.428444 -2.664897 11 1 0 -1.089663 1.485986 -0.470723 12 8 0 2.050498 -0.439840 -0.926193 13 1 0 2.874614 -0.361975 -0.419665 14 1 0 1.829455 -1.384370 -0.926049 15 1 0 1.291708 1.593994 -0.481633 16 1 0 0.401401 1.506749 1.780290 17 1 0 1.823507 0.522593 1.700025 18 1 0 0.444939 -1.557437 1.675236 19 1 0 -0.088183 -0.545476 3.001963 20 1 0 -2.013186 0.270496 1.678503 21 1 0 -2.020055 -1.483850 1.681478 22 1 0 -1.025690 -1.565919 -0.567625 23 1 0 -2.440266 -0.536937 -0.613956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531869 0.000000 3 C 2.526850 1.530939 0.000000 4 C 2.959692 2.533744 1.532304 0.000000 5 C 2.542906 2.929126 2.548623 1.479355 0.000000 6 C 1.538318 2.555037 2.980189 2.558014 1.479026 7 C 2.579224 3.936684 4.410161 3.908625 2.543416 8 H 2.853425 4.267587 4.616501 4.251377 2.942966 9 H 2.811477 4.234509 5.021440 4.703853 3.448703 10 H 3.523992 4.732118 5.014285 4.198755 2.736082 11 H 2.144982 2.787181 3.341270 2.790322 1.946430 12 O 3.559024 4.180960 3.539224 2.809173 2.021908 13 H 4.317851 4.686997 3.753459 2.904729 2.496406 14 H 3.425983 4.067044 3.493832 3.184991 2.597610 15 H 3.516634 3.968219 3.524758 2.190023 1.084037 16 H 3.435747 2.861806 2.173187 1.104782 2.014999 17 H 3.939120 3.501816 2.205730 1.091134 2.130376 18 H 2.818667 2.162817 1.094039 2.156826 2.941152 19 H 3.478326 2.172672 1.091213 2.146045 3.447618 20 H 2.162364 1.095278 2.161538 2.825613 3.263284 21 H 2.159945 1.091922 2.161647 3.476903 3.949055 22 H 1.094763 2.165579 2.829219 3.395498 2.951737 23 H 1.091792 2.170426 3.476149 3.940533 3.437172 6 7 8 9 10 6 C 0.000000 7 C 1.529378 0.000000 8 H 2.171598 1.090742 0.000000 9 H 2.155412 1.090259 1.765013 0.000000 10 H 2.180406 1.091126 1.769935 1.768168 0.000000 11 H 1.112015 2.128903 3.054016 2.441945 2.473929 12 O 2.823512 3.091813 2.757381 4.148484 3.241750 13 H 3.601656 3.998232 3.715293 5.069765 4.026879 14 H 3.097759 3.357828 2.793522 4.314042 3.754475 15 H 2.180186 2.770332 3.234637 3.725629 2.516302 16 H 2.912571 4.294751 4.862430 4.972621 4.459612 17 H 3.463626 4.645088 4.859159 5.549298 4.797141 18 H 3.392891 4.619781 4.565409 5.296194 5.282699 19 H 3.967921 5.444089 5.700632 6.018408 6.002434 20 H 2.852590 4.266816 4.827105 4.439550 4.946671 21 H 3.492316 4.731482 4.929310 4.911421 5.627116 22 H 2.160791 2.802638 2.638488 3.123627 3.811226 23 H 2.144639 2.788594 3.166013 2.578310 3.778726 11 12 13 14 15 11 H 0.000000 12 O 3.711720 0.000000 13 H 4.374135 0.970464 0.000000 14 H 4.119164 0.970050 1.547279 0.000000 15 H 2.383844 2.215824 2.516992 3.058975 0.000000 16 H 2.700141 3.719379 3.801147 4.209771 2.432397 17 H 3.758567 2.806211 2.525941 3.245429 2.488040 18 H 4.027725 3.254884 3.423603 2.951867 3.911601 19 H 4.146003 4.473871 4.529832 4.450882 4.314727 20 H 2.636187 4.878785 5.356577 4.928302 4.164152 21 H 3.783850 4.945635 5.443454 4.650572 5.011981 22 H 3.054113 3.295384 4.084574 2.883276 3.919539 23 H 2.436568 4.502653 5.321307 4.364180 4.299536 16 17 18 19 20 16 H 0.000000 17 H 1.731297 0.000000 18 H 3.066296 2.495514 0.000000 19 H 2.437991 2.547620 1.751711 0.000000 20 H 2.714574 3.845026 3.063288 2.474468 0.000000 21 H 3.849272 4.335795 2.466100 2.521181 1.754361 22 H 4.121963 4.197861 2.682023 3.829123 3.064744 23 H 4.240771 4.965569 3.821810 4.313611 2.467734 21 22 23 21 H 0.000000 22 H 2.460480 0.000000 23 H 2.518381 1.749851 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3490850 1.7893629 1.2541333 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 417.1267917427 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.36D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000045 0.000075 0.000039 Rot= 1.000000 0.000007 0.000021 -0.000035 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7207500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1518 173. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-15 for 805 109. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -350.917231200 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.81700493D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000939670 -0.000232655 -0.000539082 2 6 0.000755533 -0.000077207 -0.000506656 3 6 0.000685174 -0.000229296 -0.000257135 4 6 0.001031360 -0.000421092 -0.000170066 5 6 0.003142893 -0.002445200 -0.001428709 6 6 0.001005477 -0.000154222 -0.000424503 7 6 0.000544063 -0.000369153 -0.000421228 8 1 0.000006980 -0.000033918 -0.000077423 9 1 0.000037183 -0.000001845 -0.000013479 10 1 0.000053275 -0.000040658 -0.000052585 11 1 0.000099631 -0.000051326 -0.000008166 12 8 -0.007856093 0.003523749 0.003537451 13 1 -0.000363909 0.000436184 -0.000018009 14 1 -0.000469022 0.000210451 0.000557983 15 1 0.000034255 0.000036270 0.000026329 16 1 0.000010704 -0.000041448 -0.000122172 17 1 0.000049412 -0.000049848 0.000107641 18 1 0.000041978 -0.000039384 0.000012871 19 1 0.000037530 -0.000004628 -0.000021732 20 1 0.000080678 0.000014369 -0.000065471 21 1 0.000038537 0.000012357 -0.000032700 22 1 0.000016605 -0.000049427 -0.000040430 23 1 0.000078087 0.000007927 -0.000042729 ------------------------------------------------------------------- Cartesian Forces: Max 0.007856093 RMS 0.001269975 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001222( 1) 3 C 2 -0.002289( 2) 1 -0.006680( 23) 4 C 3 -0.002105( 3) 2 -0.014566( 24) 1 0.013960( 44) 0 5 C 4 -0.001250( 4) 3 -0.005580( 25) 2 0.013225( 45) 0 6 C 1 0.000892( 5) 2 0.004494( 26) 3 0.011560( 46) 0 7 C 6 0.000485( 6) 1 0.000282( 27) 2 -0.002011( 47) 0 8 H 7 0.000064( 7) 6 0.000114( 28) 1 0.000013( 48) 0 9 H 7 -0.000031( 8) 6 0.000051( 29) 1 0.000003( 49) 0 10 H 7 0.000017( 9) 6 0.000087( 30) 1 0.000137( 50) 0 11 H 6 -0.000069( 10) 1 0.000124( 31) 2 0.000156( 51) 0 12 O 5 -0.010275( 11) 6 -0.006794( 32) 1 -0.008470( 52) 0 13 H 12 -0.000356( 12) 5 -0.000701( 33) 6 -0.000354( 53) 0 14 H 12 -0.000223( 13) 5 -0.001169( 34) 6 -0.000556( 54) 0 15 H 5 0.000033( 14) 6 0.000087( 35) 1 0.000030( 55) 0 16 H 4 -0.000099( 15) 3 0.000112( 36) 2 -0.000121( 56) 0 17 H 4 0.000067( 16) 3 -0.000167( 37) 2 -0.000141( 57) 0 18 H 3 0.000049( 17) 2 0.000060( 38) 1 -0.000030( 58) 0 19 H 3 -0.000022( 18) 2 0.000077( 39) 1 0.000009( 59) 0 20 H 2 -0.000050( 19) 1 -0.000107( 40) 6 -0.000149( 60) 0 21 H 2 -0.000040( 20) 1 -0.000043( 41) 6 0.000051( 61) 0 22 H 1 0.000063( 21) 2 0.000041( 42) 3 0.000001( 62) 0 23 H 1 -0.000055( 22) 2 0.000139( 43) 3 0.000038( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014566217 RMS 0.004093393 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.53D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.69D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 4.50D-09 Maximum DWI energy std dev = 0.000000004 at pt 75 Maximum DWI gradient std dev = 0.001360316 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 5.03111 # 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 -1.429518 -0.615393 -0.206738 2 6 0 -1.467495 -0.611599 1.324696 3 6 0 -0.054118 -0.614078 1.913115 4 6 0 0.783173 0.551279 1.375635 5 6 0 0.689006 0.786744 -0.082679 6 6 0 -0.592320 0.540250 -0.781351 7 6 0 -0.522726 0.571988 -2.308782 8 1 0 -0.062408 -0.337985 -2.695821 9 1 0 -1.530367 0.641525 -2.719309 10 1 0 0.052328 1.427924 -2.665573 11 1 0 -1.088359 1.485329 -0.470817 12 8 0 2.044148 -0.436982 -0.923313 13 1 0 2.870071 -0.356304 -0.419915 14 1 0 1.823402 -1.381728 -0.918694 15 1 0 1.292178 1.594498 -0.481329 16 1 0 0.401539 1.506224 1.778713 17 1 0 1.824144 0.521944 1.701406 18 1 0 0.445483 -1.557942 1.675376 19 1 0 -0.087690 -0.545543 3.001674 20 1 0 -2.012147 0.270683 1.677671 21 1 0 -2.019560 -1.483689 1.681063 22 1 0 -1.025509 -1.566555 -0.568152 23 1 0 -2.439279 -0.536819 -0.614497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531910 0.000000 3 C 2.526956 1.530973 0.000000 4 C 2.959903 2.533848 1.532317 0.000000 5 C 2.543526 2.930284 2.549064 1.480199 0.000000 6 C 1.538373 2.555019 2.980316 2.558259 1.480101 7 C 2.578902 3.936449 4.410302 3.909058 2.543610 8 H 2.853328 4.267750 4.617206 4.252359 2.942474 9 H 2.811232 4.234176 5.021474 4.704166 3.449424 10 H 3.523759 4.731993 5.014527 4.199286 2.736387 11 H 2.144565 2.786525 3.340703 2.790066 1.948769 12 O 3.551291 4.173209 3.532621 2.802121 2.010120 13 H 4.312660 4.682235 3.749714 2.898768 2.485424 14 H 3.416963 4.056587 3.483319 3.175301 2.586126 15 H 3.516624 3.967920 3.524725 2.189911 1.084069 16 H 3.434537 2.860873 2.172871 1.104553 2.016202 17 H 3.939653 3.501673 2.205274 1.091150 2.131107 18 H 2.818933 2.162874 1.094075 2.157010 2.940683 19 H 3.478403 2.172666 1.091231 2.146025 3.448402 20 H 2.162310 1.095289 2.161507 2.825556 3.265176 21 H 2.160066 1.091932 2.161720 3.477023 3.949935 22 H 1.094784 2.165679 2.829753 3.396300 2.951823 23 H 1.091815 2.170352 3.476174 3.940657 3.438142 6 7 8 9 10 6 C 0.000000 7 C 1.529346 0.000000 8 H 2.171935 1.090753 0.000000 9 H 2.155428 1.090279 1.764906 0.000000 10 H 2.180327 1.091152 1.769891 1.768115 0.000000 11 H 1.111603 2.128908 3.054127 2.441944 2.474149 12 O 2.815333 3.086485 2.754844 4.143179 3.237390 13 H 3.594801 3.992570 3.712077 5.064260 4.020712 14 H 3.090076 3.354648 2.793539 4.310862 3.752656 15 H 2.180088 2.771099 3.236259 3.726053 2.517120 16 H 2.911149 4.293563 4.861874 4.971134 4.458672 17 H 3.464638 4.646710 4.861498 5.550654 4.799025 18 H 3.393369 4.620341 4.566576 5.296687 5.283351 19 H 3.967981 5.444178 5.701331 6.018313 6.002654 20 H 2.852256 4.266259 4.826944 4.438814 4.946213 21 H 3.492396 4.731299 4.929524 4.911122 5.627029 22 H 2.161419 2.802846 2.638924 3.123775 3.811536 23 H 2.144569 2.788052 3.165590 2.577761 3.778257 11 12 13 14 15 11 H 0.000000 12 O 3.703058 0.000000 13 H 4.366162 0.970601 0.000000 14 H 4.110835 0.970203 1.547834 0.000000 15 H 2.383062 2.210819 2.509810 3.054735 0.000000 16 H 2.698263 3.711491 3.794289 4.199758 2.430807 17 H 3.758902 2.803051 2.522952 3.238656 2.489517 18 H 4.027446 3.250457 3.422398 2.942603 3.912308 19 H 4.145356 4.467891 4.526747 4.440807 4.314525 20 H 2.635290 4.870260 5.350610 4.917622 4.163212 21 H 3.783226 4.938836 5.440000 4.640850 5.011865 22 H 3.054083 3.290117 4.081938 2.876340 3.920646 23 H 2.436127 4.495159 5.315980 4.356243 4.299305 16 17 18 19 20 16 H 0.000000 17 H 1.731644 0.000000 18 H 3.066223 2.495458 0.000000 19 H 2.438181 2.546632 1.751654 0.000000 20 H 2.713421 3.844584 3.063301 2.474417 0.000000 21 H 3.848485 4.335555 2.466168 2.521161 1.754391 22 H 4.121434 4.199196 2.682781 3.829573 3.064738 23 H 4.239308 4.966001 3.822050 4.313553 2.467496 21 22 23 21 H 0.000000 22 H 2.460483 0.000000 23 H 2.518397 1.749643 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3541495 1.7918995 1.2557088 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 417.3370114078 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.36D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000046 0.000078 0.000042 Rot= 1.000000 0.000008 0.000021 -0.000035 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7207500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1537. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1518 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1537. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1217 619. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -350.917439376 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.81306183D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000935963 -0.000225363 -0.000548803 2 6 0.000771502 -0.000076050 -0.000515364 3 6 0.000709197 -0.000238145 -0.000284048 4 6 0.001059272 -0.000426122 -0.000185051 5 6 0.003256854 -0.002544548 -0.001502068 6 6 0.001022752 -0.000159953 -0.000436634 7 6 0.000526563 -0.000372696 -0.000434228 8 1 0.000004287 -0.000034049 -0.000080828 9 1 0.000035281 -0.000000143 -0.000013107 10 1 0.000052382 -0.000041352 -0.000054070 11 1 0.000103243 -0.000051800 -0.000007271 12 8 -0.008012707 0.003609878 0.003679607 13 1 -0.000370347 0.000453238 -0.000036553 14 1 -0.000484271 0.000226882 0.000602146 15 1 0.000027813 0.000035011 0.000028660 16 1 0.000012122 -0.000043741 -0.000125044 17 1 0.000050737 -0.000053339 0.000109021 18 1 0.000041550 -0.000042226 0.000012220 19 1 0.000040413 -0.000006689 -0.000023814 20 1 0.000083363 0.000015044 -0.000065741 21 1 0.000039450 0.000013019 -0.000032756 22 1 0.000017066 -0.000047734 -0.000043771 23 1 0.000077514 0.000010877 -0.000042504 ------------------------------------------------------------------- Cartesian Forces: Max 0.008012707 RMS 0.001302978 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001318( 1) 3 C 2 -0.002343( 2) 1 -0.006697( 23) 4 C 3 -0.002124( 3) 2 -0.014901( 24) 1 0.014917( 44) 0 5 C 4 -0.001349( 4) 3 -0.005551( 25) 2 0.013811( 45) 0 6 C 1 0.000897( 5) 2 0.004970( 26) 3 0.012288( 46) 0 7 C 6 0.000503( 6) 1 0.000224( 27) 2 -0.001968( 47) 0 8 H 7 0.000065( 7) 6 0.000121( 28) 1 0.000018( 48) 0 9 H 7 -0.000029( 8) 6 0.000049( 29) 1 0.000006( 49) 0 10 H 7 0.000016( 9) 6 0.000091( 30) 1 0.000137( 50) 0 11 H 6 -0.000069( 10) 1 0.000128( 31) 2 0.000163( 51) 0 12 O 5 -0.010536( 11) 6 -0.006620( 32) 1 -0.008846( 52) 0 13 H 12 -0.000373( 12) 5 -0.000699( 33) 6 -0.000386( 53) 0 14 H 12 -0.000246( 13) 5 -0.001224( 34) 6 -0.000608( 54) 0 15 H 5 0.000027( 14) 6 0.000084( 35) 1 0.000037( 55) 0 16 H 4 -0.000103( 15) 3 0.000115( 36) 2 -0.000122( 56) 0 17 H 4 0.000069( 16) 3 -0.000174( 37) 2 -0.000141( 57) 0 18 H 3 0.000051( 17) 2 0.000057( 38) 1 -0.000032( 58) 0 19 H 3 -0.000024( 18) 2 0.000083( 39) 1 0.000013( 59) 0 20 H 2 -0.000051( 19) 1 -0.000107( 40) 6 -0.000154( 60) 0 21 H 2 -0.000041( 20) 1 -0.000042( 41) 6 0.000052( 61) 0 22 H 1 0.000063( 21) 2 0.000048( 42) 3 -0.000001( 62) 0 23 H 1 -0.000054( 22) 2 0.000138( 43) 3 0.000043( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014916866 RMS 0.004256251 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.00D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.34D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.89D-09 Maximum DWI energy std dev = 0.000000012 at pt 70 Maximum DWI gradient std dev = 0.002892193 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 5.10202 # 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 -1.428546 -0.615622 -0.207313 2 6 0 -1.466688 -0.611677 1.324158 3 6 0 -0.053373 -0.614330 1.912810 4 6 0 0.784286 0.550829 1.375434 5 6 0 0.692429 0.784054 -0.084264 6 6 0 -0.591252 0.540082 -0.781810 7 6 0 -0.522189 0.571600 -2.309239 8 1 0 -0.062375 -0.338405 -2.696837 9 1 0 -1.529944 0.641529 -2.719471 10 1 0 0.052966 1.427410 -2.666247 11 1 0 -1.087042 1.484685 -0.470898 12 8 0 2.037848 -0.434132 -0.920407 13 1 0 2.865671 -0.350581 -0.420349 14 1 0 1.817295 -1.379044 -0.911008 15 1 0 1.292589 1.595013 -0.481027 16 1 0 0.401689 1.505692 1.777147 17 1 0 1.824781 0.521267 1.702765 18 1 0 0.446004 -1.558467 1.675511 19 1 0 -0.087181 -0.545626 3.001369 20 1 0 -2.011104 0.270874 1.676857 21 1 0 -2.019069 -1.483525 1.680659 22 1 0 -1.025322 -1.567151 -0.568702 23 1 0 -2.438322 -0.536681 -0.615026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531951 0.000000 3 C 2.527058 1.531006 0.000000 4 C 2.960122 2.533956 1.532332 0.000000 5 C 2.544164 2.931468 2.549510 1.481064 0.000000 6 C 1.538427 2.555002 2.980429 2.558501 1.481192 7 C 2.578579 3.936216 4.410432 3.909492 2.543806 8 H 2.853244 4.267923 4.617906 4.253347 2.941968 9 H 2.810987 4.233846 5.021500 4.704480 3.450155 10 H 3.523523 4.731866 5.014756 4.199811 2.736687 11 H 2.144152 2.785873 3.340119 2.789785 1.951125 12 O 3.543633 4.165497 3.526017 2.795076 1.998315 13 H 4.307659 4.677692 3.746199 2.893015 2.474536 14 H 3.407856 4.045906 3.472482 3.165333 2.574456 15 H 3.516589 3.967591 3.524664 2.189780 1.084097 16 H 3.433339 2.859945 2.172551 1.104318 2.017460 17 H 3.940185 3.501525 2.204804 1.091169 2.131843 18 H 2.819206 2.162926 1.094113 2.157223 2.940228 19 H 3.478477 2.172657 1.091249 2.146004 3.449199 20 H 2.162254 1.095300 2.161475 2.825498 3.267108 21 H 2.160188 1.091942 2.161795 3.477148 3.950834 22 H 1.094806 2.165791 2.830275 3.397085 2.951867 23 H 1.091837 2.170283 3.476199 3.940788 3.439135 6 7 8 9 10 6 C 0.000000 7 C 1.529314 0.000000 8 H 2.172274 1.090765 0.000000 9 H 2.155449 1.090298 1.764806 0.000000 10 H 2.180246 1.091178 1.769842 1.768062 0.000000 11 H 1.111193 2.128915 3.054243 2.441956 2.474359 12 O 2.807217 3.081257 2.752418 4.137972 3.233119 13 H 3.588070 3.986969 3.708908 5.058821 4.014552 14 H 3.082342 3.351603 2.793792 4.307814 3.750988 15 H 2.179956 2.771850 3.237877 3.726453 2.517925 16 H 2.909742 4.292392 4.861335 4.969663 4.457745 17 H 3.465644 4.648331 4.863835 5.552010 4.800906 18 H 3.393852 4.620911 4.567759 5.297189 5.284014 19 H 3.968034 5.444261 5.702026 6.018215 6.002865 20 H 2.851929 4.265708 4.826796 4.438084 4.945757 21 H 3.492478 4.731118 4.929749 4.910829 5.626941 22 H 2.162004 2.803010 2.639326 3.123894 3.811797 23 H 2.144505 2.787509 3.165181 2.577211 3.777787 11 12 13 14 15 11 H 0.000000 12 O 3.694436 0.000000 13 H 4.358290 0.970737 0.000000 14 H 4.102415 0.970356 1.548411 0.000000 15 H 2.382209 2.205877 2.502719 3.050445 0.000000 16 H 2.696381 3.703611 3.787604 4.189490 2.429204 17 H 3.759216 2.799861 2.520155 3.231571 2.491005 18 H 4.027167 3.246057 3.421462 2.933038 3.913029 19 H 4.144698 4.461895 4.523884 4.430385 4.314299 20 H 2.634403 4.861772 5.344849 4.906721 4.162234 21 H 3.782611 4.932074 5.436771 4.630912 5.011722 22 H 3.054026 3.284881 4.079446 2.869325 3.921693 23 H 2.435703 4.487747 5.310825 4.348270 4.299042 16 17 18 19 20 16 H 0.000000 17 H 1.731998 0.000000 18 H 3.066164 2.495408 0.000000 19 H 2.438364 2.545630 1.751580 0.000000 20 H 2.712269 3.844137 3.063310 2.474366 0.000000 21 H 3.847700 4.335305 2.466217 2.521135 1.754421 22 H 4.120890 4.200494 2.683537 3.830017 3.064741 23 H 4.237858 4.966433 3.822295 4.313496 2.467262 21 22 23 21 H 0.000000 22 H 2.460519 0.000000 23 H 2.518423 1.749452 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591910 1.7944390 1.2572660 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 417.5476915205 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.36D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000047 0.000080 0.000044 Rot= 1.000000 0.000008 0.000020 -0.000034 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7179627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1515 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1546. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1535 280. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -350.917653598 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.80874798D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000938212 -0.000218484 -0.000558887 2 6 0.000787641 -0.000075042 -0.000524871 3 6 0.000731142 -0.000248312 -0.000308037 4 6 0.001089058 -0.000435250 -0.000201296 5 6 0.003371490 -0.002645135 -0.001573576 6 6 0.001040519 -0.000163883 -0.000449113 7 6 0.000509840 -0.000376346 -0.000447382 8 1 0.000001976 -0.000034074 -0.000083874 9 1 0.000033400 0.000001063 -0.000012855 10 1 0.000051205 -0.000041859 -0.000055584 11 1 0.000107558 -0.000052232 -0.000006288 12 8 -0.008186880 0.003703287 0.003821022 13 1 -0.000371692 0.000469315 -0.000053293 14 1 -0.000499920 0.000239652 0.000644255 15 1 0.000024898 0.000036494 0.000029174 16 1 0.000013204 -0.000045361 -0.000128041 17 1 0.000052073 -0.000056689 0.000110661 18 1 0.000040537 -0.000044914 0.000012319 19 1 0.000042758 -0.000007876 -0.000025724 20 1 0.000085938 0.000015782 -0.000066236 21 1 0.000040271 0.000013670 -0.000032920 22 1 0.000019234 -0.000046363 -0.000046612 23 1 0.000077538 0.000012558 -0.000042843 ------------------------------------------------------------------- Cartesian Forces: Max 0.008186880 RMS 0.001338016 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001407( 1) 3 C 2 -0.002398( 2) 1 -0.006731( 23) 4 C 3 -0.002145( 3) 2 -0.015241( 24) 1 0.015817( 44) 0 5 C 4 -0.001442( 4) 3 -0.005537( 25) 2 0.014381( 45) 0 6 C 1 0.000903( 5) 2 0.005421( 26) 3 0.012977( 46) 0 7 C 6 0.000520( 6) 1 0.000167( 27) 2 -0.001929( 47) 0 8 H 7 0.000065( 7) 6 0.000127( 28) 1 0.000023( 48) 0 9 H 7 -0.000027( 8) 6 0.000048( 29) 1 0.000008( 49) 0 10 H 7 0.000015( 9) 6 0.000094( 30) 1 0.000136( 50) 0 11 H 6 -0.000070( 10) 1 0.000134( 31) 2 0.000171( 51) 0 12 O 5 -0.010808( 11) 6 -0.006487( 32) 1 -0.009217( 52) 0 13 H 12 -0.000385( 12) 5 -0.000696( 33) 6 -0.000419( 53) 0 14 H 12 -0.000265( 13) 5 -0.001277( 34) 6 -0.000659( 54) 0 15 H 5 0.000026( 14) 6 0.000081( 35) 1 0.000042( 55) 0 16 H 4 -0.000106( 15) 3 0.000118( 36) 2 -0.000123( 56) 0 17 H 4 0.000071( 16) 3 -0.000181( 37) 2 -0.000141( 57) 0 18 H 3 0.000053( 17) 2 0.000054( 38) 1 -0.000035( 58) 0 19 H 3 -0.000026( 18) 2 0.000088( 39) 1 0.000015( 59) 0 20 H 2 -0.000052( 19) 1 -0.000107( 40) 6 -0.000159( 60) 0 21 H 2 -0.000042( 20) 1 -0.000042( 41) 6 0.000052( 61) 0 22 H 1 0.000063( 21) 2 0.000054( 42) 3 -0.000006( 62) 0 23 H 1 -0.000054( 22) 2 0.000138( 43) 3 0.000047( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015816778 RMS 0.004417459 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 4.26D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.84D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.42D-09 Maximum DWI energy std dev = 0.000000010 at pt 69 Maximum DWI gradient std dev = 0.003262245 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 5.17294 # 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 -1.427596 -0.615838 -0.207882 2 6 0 -1.465887 -0.611752 1.323625 3 6 0 -0.052627 -0.614584 1.912490 4 6 0 0.785399 0.550382 1.375222 5 6 0 0.695872 0.781339 -0.085877 6 6 0 -0.590197 0.539915 -0.782269 7 6 0 -0.521684 0.571219 -2.309696 8 1 0 -0.062368 -0.338812 -2.697860 9 1 0 -1.529555 0.641544 -2.719625 10 1 0 0.053570 1.426906 -2.666922 11 1 0 -1.085711 1.484053 -0.470966 12 8 0 2.031590 -0.431288 -0.917477 13 1 0 2.861407 -0.344827 -0.420961 14 1 0 1.811153 -1.376324 -0.903056 15 1 0 1.292956 1.595535 -0.480727 16 1 0 0.401847 1.505152 1.775589 17 1 0 1.825417 0.520569 1.704107 18 1 0 0.446497 -1.559014 1.675649 19 1 0 -0.086661 -0.545717 3.001051 20 1 0 -2.010062 0.271068 1.676058 21 1 0 -2.018582 -1.483358 1.680263 22 1 0 -1.025107 -1.567709 -0.569266 23 1 0 -2.437386 -0.536537 -0.615548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531990 0.000000 3 C 2.527156 1.531037 0.000000 4 C 2.960343 2.534070 1.532349 0.000000 5 C 2.544819 2.932678 2.549966 1.481947 0.000000 6 C 1.538481 2.554988 2.980533 2.558738 1.482302 7 C 2.578256 3.935982 4.410555 3.909926 2.544005 8 H 2.853170 4.268102 4.618601 4.254335 2.941448 9 H 2.810740 4.233518 5.021520 4.704795 3.450898 10 H 3.523285 4.731738 5.014975 4.200333 2.736988 11 H 2.143745 2.785227 3.339522 2.789481 1.953494 12 O 3.536036 4.157818 3.519414 2.788035 1.986495 13 H 4.302835 4.673361 3.742908 2.887469 2.463751 14 H 3.398690 4.035055 3.461391 3.155142 2.562643 15 H 3.516535 3.967243 3.524587 2.189636 1.084127 16 H 3.432144 2.859019 2.172228 1.104080 2.018765 17 H 3.940712 3.501372 2.204325 1.091188 2.132584 18 H 2.819484 2.162970 1.094151 2.157466 2.939798 19 H 3.478544 2.172645 1.091268 2.145982 3.450009 20 H 2.162197 1.095311 2.161442 2.825441 3.269078 21 H 2.160312 1.091952 2.161868 3.477277 3.951755 22 H 1.094830 2.165912 2.830773 3.397834 2.951857 23 H 1.091859 2.170220 3.476225 3.940926 3.440153 6 7 8 9 10 6 C 0.000000 7 C 1.529283 0.000000 8 H 2.172614 1.090779 0.000000 9 H 2.155474 1.090317 1.764712 0.000000 10 H 2.180161 1.091205 1.769791 1.768009 0.000000 11 H 1.110783 2.128924 3.054361 2.441984 2.474560 12 O 2.799158 3.076118 2.750087 4.132851 3.228933 13 H 3.581463 3.981427 3.705775 5.053447 4.008407 14 H 3.074580 3.348684 2.794250 4.304885 3.749456 15 H 2.179799 2.772593 3.239488 3.726839 2.518722 16 H 2.908345 4.291234 4.860806 4.968206 4.456828 17 H 3.466645 4.649953 4.866167 5.553366 4.802789 18 H 3.394348 4.621497 4.568962 5.297704 5.284698 19 H 3.968080 5.444339 5.702717 6.018111 6.003068 20 H 2.851608 4.265160 4.826657 4.437360 4.945302 21 H 3.492562 4.730937 4.929982 4.910537 5.626853 22 H 2.162544 2.803131 2.639690 3.123989 3.812010 23 H 2.144447 2.786965 3.164779 2.576659 3.777314 11 12 13 14 15 11 H 0.000000 12 O 3.685847 0.000000 13 H 4.350522 0.970875 0.000000 14 H 4.093932 0.970512 1.549011 0.000000 15 H 2.381298 2.200987 2.495720 3.046119 0.000000 16 H 2.694491 3.695736 3.781096 4.179017 2.427592 17 H 3.759509 2.796648 2.517557 3.224237 2.492502 18 H 4.026894 3.241695 3.420790 2.923248 3.913774 19 H 4.144028 4.455888 4.521241 4.419690 4.314056 20 H 2.633528 4.853316 5.339290 4.895652 4.161233 21 H 3.782006 4.925343 5.433754 4.620808 5.011561 22 H 3.053946 3.279650 4.077061 2.862239 3.922674 23 H 2.435305 4.480400 5.305829 4.340274 4.298762 16 17 18 19 20 16 H 0.000000 17 H 1.732359 0.000000 18 H 3.066120 2.495374 0.000000 19 H 2.438537 2.544616 1.751490 0.000000 20 H 2.711120 3.843688 3.063312 2.474311 0.000000 21 H 3.846915 4.335046 2.466245 2.521105 1.754452 22 H 4.120317 4.201740 2.684276 3.830445 3.064754 23 H 4.236421 4.966866 3.822541 4.313441 2.467040 21 22 23 21 H 0.000000 22 H 2.460587 0.000000 23 H 2.518455 1.749282 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3642158 1.7969780 1.2588065 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 417.7588291207 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.37D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000047 0.000082 0.000045 Rot= 1.000000 0.000009 0.000019 -0.000033 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7179627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1539. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1182 555. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1539. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1535 280. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -350.917874080 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.80405162D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000946861 -0.000212953 -0.000568771 2 6 0.000803482 -0.000073944 -0.000535034 3 6 0.000750551 -0.000259061 -0.000329302 4 6 0.001119186 -0.000446109 -0.000217798 5 6 0.003489179 -0.002745189 -0.001645238 6 6 0.001059106 -0.000164859 -0.000461069 7 6 0.000494122 -0.000380073 -0.000460384 8 1 0.000000179 -0.000034106 -0.000086691 9 1 0.000031590 0.000001802 -0.000012653 10 1 0.000049805 -0.000042218 -0.000057209 11 1 0.000111813 -0.000052502 -0.000005347 12 8 -0.008371906 0.003800020 0.003963621 13 1 -0.000373148 0.000482675 -0.000071145 14 1 -0.000519130 0.000252626 0.000686062 15 1 0.000022284 0.000038007 0.000029966 16 1 0.000014239 -0.000047208 -0.000131030 17 1 0.000053344 -0.000059950 0.000112369 18 1 0.000042283 -0.000047697 0.000010107 19 1 0.000044660 -0.000008461 -0.000027448 20 1 0.000088400 0.000016549 -0.000066989 21 1 0.000040980 0.000014342 -0.000033241 22 1 0.000023847 -0.000044631 -0.000048996 23 1 0.000078271 0.000012938 -0.000043782 ------------------------------------------------------------------- Cartesian Forces: Max 0.008371906 RMS 0.001374458 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001487( 1) 3 C 2 -0.002457( 2) 1 -0.006792( 23) 4 C 3 -0.002175( 3) 2 -0.015593( 24) 1 0.016646( 44) 0 5 C 4 -0.001530( 4) 3 -0.005550( 25) 2 0.014927( 45) 0 6 C 1 0.000912( 5) 2 0.005847( 26) 3 0.013628( 46) 0 7 C 6 0.000537( 6) 1 0.000111( 27) 2 -0.001895( 47) 0 8 H 7 0.000066( 7) 6 0.000133( 28) 1 0.000026( 48) 0 9 H 7 -0.000025( 8) 6 0.000046( 29) 1 0.000009( 49) 0 10 H 7 0.000015( 9) 6 0.000099( 30) 1 0.000135( 50) 0 11 H 6 -0.000071( 10) 1 0.000139( 31) 2 0.000179( 51) 0 12 O 5 -0.011092( 11) 6 -0.006411( 32) 1 -0.009600( 52) 0 13 H 12 -0.000397( 12) 5 -0.000688( 33) 6 -0.000448( 53) 0 14 H 12 -0.000283( 13) 5 -0.001336( 34) 6 -0.000708( 54) 0 15 H 5 0.000025( 14) 6 0.000080( 35) 1 0.000047( 55) 0 16 H 4 -0.000109( 15) 3 0.000121( 36) 2 -0.000125( 56) 0 17 H 4 0.000073( 16) 3 -0.000188( 37) 2 -0.000141( 57) 0 18 H 3 0.000057( 17) 2 0.000053( 38) 1 -0.000033( 58) 0 19 H 3 -0.000028( 18) 2 0.000091( 39) 1 0.000016( 59) 0 20 H 2 -0.000053( 19) 1 -0.000108( 40) 6 -0.000164( 60) 0 21 H 2 -0.000043( 20) 1 -0.000042( 41) 6 0.000053( 61) 0 22 H 1 0.000064( 21) 2 0.000059( 42) 3 -0.000015( 62) 0 23 H 1 -0.000054( 22) 2 0.000140( 43) 3 0.000048( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016646399 RMS 0.004576956 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.81D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.54D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.23D-09 Maximum DWI energy std dev = 0.000000010 at pt 70 Maximum DWI gradient std dev = 0.003589226 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 5.24386 # 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 -1.426660 -0.616044 -0.208443 2 6 0 -1.465094 -0.611824 1.323096 3 6 0 -0.051883 -0.614844 1.912158 4 6 0 0.786508 0.549938 1.375001 5 6 0 0.699333 0.778603 -0.087514 6 6 0 -0.589153 0.539755 -0.782726 7 6 0 -0.521208 0.570845 -2.310152 8 1 0 -0.062381 -0.339206 -2.698885 9 1 0 -1.529197 0.641564 -2.719773 10 1 0 0.054140 1.426413 -2.667597 11 1 0 -1.084368 1.483437 -0.471022 12 8 0 2.025370 -0.428453 -0.914526 13 1 0 2.857272 -0.339094 -0.421751 14 1 0 1.804928 -1.373556 -0.894847 15 1 0 1.293285 1.596066 -0.480426 16 1 0 0.402012 1.504606 1.774039 17 1 0 1.826050 0.519852 1.705431 18 1 0 0.446990 -1.559567 1.675759 19 1 0 -0.086129 -0.545821 3.000721 20 1 0 -2.009019 0.271266 1.675272 21 1 0 -2.018102 -1.483187 1.679874 22 1 0 -1.024837 -1.568224 -0.569837 23 1 0 -2.436463 -0.536402 -0.616070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532028 0.000000 3 C 2.527244 1.531067 0.000000 4 C 2.960562 2.534186 1.532369 0.000000 5 C 2.545489 2.933915 2.550433 1.482847 0.000000 6 C 1.538535 2.554975 2.980630 2.558971 1.483430 7 C 2.577931 3.935749 4.410672 3.910359 2.544210 8 H 2.853103 4.268286 4.619286 4.255319 2.940913 9 H 2.810493 4.233188 5.021533 4.705110 3.451654 10 H 3.523043 4.731608 5.015189 4.200853 2.737291 11 H 2.143346 2.784589 3.338915 2.789157 1.955878 12 O 3.528492 4.150172 3.512815 2.781000 1.974667 13 H 4.298172 4.669232 3.739833 2.882145 2.453093 14 H 3.389415 4.023997 3.450025 3.144713 2.550670 15 H 3.516462 3.966879 3.524494 2.189478 1.084161 16 H 3.430953 2.858096 2.171903 1.103838 2.020113 17 H 3.941231 3.501215 2.203839 1.091209 2.133329 18 H 2.819755 2.163019 1.094194 2.157717 2.939362 19 H 3.478605 2.172631 1.091286 2.145961 3.450832 20 H 2.162140 1.095323 2.161408 2.825384 3.271082 21 H 2.160436 1.091962 2.161942 3.477411 3.952697 22 H 1.094858 2.166039 2.831232 3.398526 2.951779 23 H 1.091881 2.170164 3.476249 3.941071 3.441195 6 7 8 9 10 6 C 0.000000 7 C 1.529252 0.000000 8 H 2.172954 1.090793 0.000000 9 H 2.155504 1.090336 1.764624 0.000000 10 H 2.180075 1.091232 1.769736 1.767955 0.000000 11 H 1.110376 2.128937 3.054483 2.442029 2.474752 12 O 2.791152 3.071063 2.747837 4.127808 3.224830 13 H 3.574986 3.975950 3.702664 5.048139 4.002298 14 H 3.066750 3.345847 2.794866 4.302029 3.748030 15 H 2.179622 2.773330 3.241091 3.727218 2.519520 16 H 2.906956 4.290089 4.860284 4.966765 4.455924 17 H 3.467640 4.651573 4.868486 5.554721 4.804674 18 H 3.394834 4.622072 4.570148 5.298207 5.285371 19 H 3.968120 5.444411 5.703399 6.018004 6.003266 20 H 2.851291 4.264614 4.826524 4.436640 4.944846 21 H 3.492648 4.730756 4.930220 4.910243 5.626763 22 H 2.163035 2.803205 2.640010 3.124063 3.812170 23 H 2.144397 2.786415 3.164375 2.576101 3.776838 11 12 13 14 15 11 H 0.000000 12 O 3.677294 0.000000 13 H 4.342877 0.971017 0.000000 14 H 4.085349 0.970671 1.549633 0.000000 15 H 2.380337 2.196149 2.488845 3.041740 0.000000 16 H 2.692596 3.687871 3.774788 4.168326 2.425973 17 H 3.759784 2.793419 2.515176 3.216658 2.494002 18 H 4.026612 3.237327 3.420316 2.913179 3.914508 19 H 4.143352 4.449872 4.518812 4.408706 4.313797 20 H 2.632663 4.844890 5.333933 4.884378 4.160209 21 H 3.781412 4.918643 5.430935 4.610506 5.011385 22 H 3.053841 3.274394 4.074735 2.855013 3.923572 23 H 2.434943 4.473106 5.300974 4.332198 4.298469 16 17 18 19 20 16 H 0.000000 17 H 1.732723 0.000000 18 H 3.066078 2.495330 0.000000 19 H 2.438705 2.543593 1.751405 0.000000 20 H 2.709973 3.843236 3.063320 2.474258 0.000000 21 H 3.846132 4.334781 2.466278 2.521074 1.754483 22 H 4.119701 4.202912 2.684968 3.830844 3.064776 23 H 4.235006 4.967299 3.822780 4.313390 2.466837 21 22 23 21 H 0.000000 22 H 2.460692 0.000000 23 H 2.518489 1.749137 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3692290 1.7995151 1.2603328 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 417.9705916994 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.37D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000047 0.000083 0.000046 Rot= 1.000000 0.000009 0.000018 -0.000033 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7170348. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1546. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1357 1004. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1546. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 1190 568. Error on total polarization charges = 0.01068 SCF Done: E(RB3LYP) = -350.918101048 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.79896115D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.61D-02 1.14D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 5.64D-03 1.18D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 7.07D-05 1.58D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.35D-07 5.18D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.62D-10 1.83D-06. 38 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.92D-13 4.63D-08. 3 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.35D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.19D-16 Solved reduced A of dimension 371 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000962299 -0.000208949 -0.000578270 2 6 0.000819701 -0.000073554 -0.000545856 3 6 0.000770498 -0.000271475 -0.000351500 4 6 0.001148418 -0.000455907 -0.000233634 5 6 0.003609769 -0.002844246 -0.001716682 6 6 0.001078527 -0.000162490 -0.000472345 7 6 0.000479558 -0.000383914 -0.000473107 8 1 -0.000001195 -0.000034075 -0.000089309 9 1 0.000029861 0.000002087 -0.000012487 10 1 0.000048216 -0.000042454 -0.000058949 11 1 0.000115947 -0.000052613 -0.000004444 12 8 -0.008569428 0.003897286 0.004106748 13 1 -0.000374611 0.000493857 -0.000088672 14 1 -0.000540160 0.000266762 0.000726404 15 1 0.000020076 0.000039516 0.000031070 16 1 0.000015197 -0.000048965 -0.000133973 17 1 0.000054456 -0.000062918 0.000114208 18 1 0.000043054 -0.000049734 0.000007762 19 1 0.000046881 -0.000009773 -0.000029208 20 1 0.000090907 0.000017306 -0.000067873 21 1 0.000041595 0.000014985 -0.000033720 22 1 0.000030689 -0.000042674 -0.000050795 23 1 0.000079744 0.000011943 -0.000045367 ------------------------------------------------------------------- Cartesian Forces: Max 0.008569428 RMS 0.001412264 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001560( 1) 3 C 2 -0.002519( 2) 1 -0.006879( 23) 4 C 3 -0.002214( 3) 2 -0.015962( 24) 1 0.017412( 44) 0 5 C 4 -0.001615( 4) 3 -0.005595( 25) 2 0.015449( 45) 0 6 C 1 0.000924( 5) 2 0.006250( 26) 3 0.014242( 46) 0 7 C 6 0.000554( 6) 1 0.000057( 27) 2 -0.001866( 47) 0 8 H 7 0.000067( 7) 6 0.000138( 28) 1 0.000029( 48) 0 9 H 7 -0.000024( 8) 6 0.000045( 29) 1 0.000009( 49) 0 10 H 7 0.000014( 9) 6 0.000103( 30) 1 0.000133( 50) 0 11 H 6 -0.000071( 10) 1 0.000145( 31) 2 0.000187( 51) 0 12 O 5 -0.011385( 11) 6 -0.006390( 32) 1 -0.009995( 52) 0 13 H 12 -0.000408( 12) 5 -0.000679( 33) 6 -0.000475( 53) 0 14 H 12 -0.000301( 13) 5 -0.001398( 34) 6 -0.000754( 54) 0 15 H 5 0.000025( 14) 6 0.000079( 35) 1 0.000052( 55) 0 16 H 4 -0.000113( 15) 3 0.000124( 36) 2 -0.000127( 56) 0 17 H 4 0.000075( 16) 3 -0.000195( 37) 2 -0.000141( 57) 0 18 H 3 0.000060( 17) 2 0.000050( 38) 1 -0.000030( 58) 0 19 H 3 -0.000030( 18) 2 0.000096( 39) 1 0.000018( 59) 0 20 H 2 -0.000054( 19) 1 -0.000110( 40) 6 -0.000169( 60) 0 21 H 2 -0.000044( 20) 1 -0.000042( 41) 6 0.000053( 61) 0 22 H 1 0.000065( 21) 2 0.000062( 42) 3 -0.000029( 62) 0 23 H 1 -0.000055( 22) 2 0.000145( 43) 3 0.000046( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017412341 RMS 0.004734692 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.33D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.22D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.99D-09 Maximum DWI energy std dev = 0.000000011 at pt 66 Maximum DWI gradient std dev = 0.002756560 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 5.31478 # 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 -1.425733 -0.616242 -0.208998 2 6 0 -1.464309 -0.611894 1.322573 3 6 0 -0.051142 -0.615108 1.911813 4 6 0 0.787612 0.549500 1.374771 5 6 0 0.702812 0.775851 -0.089173 6 6 0 -0.588121 0.539604 -0.783180 7 6 0 -0.520759 0.570478 -2.310607 8 1 0 -0.062404 -0.339588 -2.699909 9 1 0 -1.528868 0.641584 -2.719915 10 1 0 0.054675 1.425931 -2.668273 11 1 0 -1.083022 1.482839 -0.471067 12 8 0 2.019183 -0.425629 -0.911558 13 1 0 2.853249 -0.333418 -0.422722 14 1 0 1.798616 -1.370722 -0.886424 15 1 0 1.293571 1.596602 -0.480114 16 1 0 0.402184 1.504053 1.772505 17 1 0 1.826678 0.519124 1.706737 18 1 0 0.447473 -1.560129 1.675838 19 1 0 -0.085585 -0.545942 3.000380 20 1 0 -2.007979 0.271467 1.674499 21 1 0 -2.017629 -1.483015 1.679490 22 1 0 -1.024469 -1.568689 -0.570408 23 1 0 -2.435544 -0.536294 -0.616600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532063 0.000000 3 C 2.527319 1.531096 0.000000 4 C 2.960772 2.534306 1.532395 0.000000 5 C 2.546171 2.935179 2.550913 1.483765 0.000000 6 C 1.538590 2.554966 2.980720 2.559197 1.484576 7 C 2.577604 3.935516 4.410781 3.910791 2.544420 8 H 2.853041 4.268471 4.619959 4.256292 2.940358 9 H 2.810244 4.232858 5.021539 4.705424 3.452424 10 H 3.522799 4.731479 5.015399 4.201373 2.737598 11 H 2.142958 2.783959 3.338304 2.788819 1.958284 12 O 3.520990 4.142554 3.506219 2.773976 1.962831 13 H 4.293641 4.665287 3.736963 2.877044 2.442562 14 H 3.380026 4.012750 3.438413 3.134068 2.538537 15 H 3.516361 3.966489 3.524377 2.189296 1.084188 16 H 3.429764 2.857178 2.171579 1.103593 2.021508 17 H 3.941735 3.501054 2.203349 1.091230 2.134075 18 H 2.820005 2.163066 1.094242 2.157978 2.938922 19 H 3.478655 2.172616 1.091305 2.145943 3.451672 20 H 2.162081 1.095334 2.161375 2.825326 3.273122 21 H 2.160560 1.091973 2.162015 3.477549 3.953662 22 H 1.094891 2.166170 2.831625 3.399130 2.951602 23 H 1.091902 2.170117 3.476271 3.941223 3.442264 6 7 8 9 10 6 C 0.000000 7 C 1.529223 0.000000 8 H 2.173294 1.090810 0.000000 9 H 2.155539 1.090355 1.764544 0.000000 10 H 2.179986 1.091260 1.769680 1.767901 0.000000 11 H 1.109970 2.128955 3.054609 2.442090 2.474936 12 O 2.783198 3.066084 2.745652 4.122835 3.220810 13 H 3.568630 3.970524 3.699547 5.042883 3.996226 14 H 3.058843 3.343061 2.795597 4.299211 3.746677 15 H 2.179416 2.774063 3.242682 3.727590 2.520323 16 H 2.905579 4.288961 4.859767 4.965345 4.455039 17 H 3.468625 4.653187 4.870785 5.556072 4.806559 18 H 3.395306 4.622630 4.571308 5.298690 5.286033 19 H 3.968158 5.444479 5.704069 6.017895 6.003464 20 H 2.850978 4.264070 4.826395 4.435922 4.944390 21 H 3.492739 4.730574 4.930463 4.909946 5.626673 22 H 2.163463 2.803222 2.640271 3.124117 3.812261 23 H 2.144359 2.785858 3.163962 2.575536 3.776357 11 12 13 14 15 11 H 0.000000 12 O 3.668781 0.000000 13 H 4.335360 0.971148 0.000000 14 H 4.076661 0.970816 1.550248 0.000000 15 H 2.379331 2.191363 2.482109 3.037296 0.000000 16 H 2.690706 3.680020 3.768692 4.157433 2.424341 17 H 3.760044 2.790177 2.513021 3.208861 2.495493 18 H 4.026322 3.232953 3.420019 2.902869 3.915222 19 H 4.142677 4.443848 4.516585 4.397467 4.313514 20 H 2.631809 4.836493 5.328766 4.872912 4.159155 21 H 3.780829 4.911970 5.428289 4.600027 5.011185 22 H 3.053705 3.269065 4.072394 2.847607 3.924350 23 H 2.434623 4.465852 5.296232 4.324024 4.298158 16 17 18 19 20 16 H 0.000000 17 H 1.733088 0.000000 18 H 3.066041 2.495286 0.000000 19 H 2.438868 2.542563 1.751324 0.000000 20 H 2.708829 3.842781 3.063330 2.474210 0.000000 21 H 3.845350 4.334512 2.466311 2.521041 1.754516 22 H 4.119019 4.203973 2.685574 3.831193 3.064812 23 H 4.233619 4.967730 3.822996 4.313345 2.466663 21 22 23 21 H 0.000000 22 H 2.460843 0.000000 23 H 2.518524 1.749030 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3742383 1.8020481 1.2618476 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 418.1833378185 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.37D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000047 0.000083 0.000046 Rot= 1.000000 0.000009 0.000017 -0.000032 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7161075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1356 1003. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1544 1523. Error on total polarization charges = 0.01069 SCF Done: E(RB3LYP) = -350.918334644 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.79345144D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000987063 -0.000206774 -0.000588023 2 6 0.000835872 -0.000073555 -0.000557002 3 6 0.000790336 -0.000285441 -0.000374434 4 6 0.001176650 -0.000465751 -0.000248963 5 6 0.003727823 -0.002945464 -0.001784601 6 6 0.001097841 -0.000156218 -0.000482984 7 6 0.000466345 -0.000387896 -0.000485300 8 1 -0.000002495 -0.000033830 -0.000091782 9 1 0.000028237 0.000001802 -0.000012422 10 1 0.000046455 -0.000042601 -0.000060789 11 1 0.000120781 -0.000052821 -0.000003522 12 8 -0.008784484 0.004007946 0.004243515 13 1 -0.000365495 0.000506595 -0.000098106 14 1 -0.000564618 0.000266223 0.000762498 15 1 0.000021960 0.000044711 0.000030003 16 1 0.000015715 -0.000050316 -0.000137314 17 1 0.000055683 -0.000065582 0.000116557 18 1 0.000042068 -0.000051120 0.000006050 19 1 0.000049331 -0.000011694 -0.000031054 20 1 0.000093327 0.000018098 -0.000068973 21 1 0.000042151 0.000015550 -0.000034355 22 1 0.000037146 -0.000040645 -0.000051102 23 1 0.000082309 0.000008782 -0.000047898 ------------------------------------------------------------------- Cartesian Forces: Max 0.008784484 RMS 0.001451840 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001625( 1) 3 C 2 -0.002587( 2) 1 -0.006993( 23) 4 C 3 -0.002256( 3) 2 -0.016350( 24) 1 0.018135( 44) 0 5 C 4 -0.001693( 4) 3 -0.005656( 25) 2 0.015957( 45) 0 6 C 1 0.000937( 5) 2 0.006626( 26) 3 0.014824( 46) 0 7 C 6 0.000570( 6) 1 0.000005( 27) 2 -0.001841( 47) 0 8 H 7 0.000067( 7) 6 0.000143( 28) 1 0.000031( 48) 0 9 H 7 -0.000022( 8) 6 0.000043( 29) 1 0.000008( 49) 0 10 H 7 0.000014( 9) 6 0.000108( 30) 1 0.000131( 50) 0 11 H 6 -0.000072( 10) 1 0.000151( 31) 2 0.000195( 51) 0 12 O 5 -0.011685( 11) 6 -0.006406( 32) 1 -0.010390( 52) 0 13 H 12 -0.000407( 12) 5 -0.000674( 33) 6 -0.000504( 53) 0 14 H 12 -0.000304( 13) 5 -0.001460( 34) 6 -0.000799( 54) 0 15 H 5 0.000030( 14) 6 0.000080( 35) 1 0.000057( 55) 0 16 H 4 -0.000116( 15) 3 0.000127( 36) 2 -0.000129( 56) 0 17 H 4 0.000076( 16) 3 -0.000202( 37) 2 -0.000143( 57) 0 18 H 3 0.000061( 17) 2 0.000046( 38) 1 -0.000029( 58) 0 19 H 3 -0.000032( 18) 2 0.000101( 39) 1 0.000022( 59) 0 20 H 2 -0.000055( 19) 1 -0.000111( 40) 6 -0.000173( 60) 0 21 H 2 -0.000045( 20) 1 -0.000043( 41) 6 0.000054( 61) 0 22 H 1 0.000065( 21) 2 0.000062( 42) 3 -0.000042( 62) 0 23 H 1 -0.000057( 22) 2 0.000152( 43) 3 0.000041( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018135498 RMS 0.004890704 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.42D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.61D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.31D-09 Maximum DWI energy std dev = 0.000000001 at pt 58 Maximum DWI gradient std dev = 0.001843841 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 5.38570 # 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 -1.424808 -0.616432 -0.209546 2 6 0 -1.463530 -0.611961 1.322054 3 6 0 -0.050404 -0.615377 1.911457 4 6 0 0.788712 0.549064 1.374534 5 6 0 0.706305 0.773086 -0.090848 6 6 0 -0.587098 0.539463 -0.783631 7 6 0 -0.520334 0.570118 -2.311060 8 1 0 -0.062441 -0.339957 -2.700931 9 1 0 -1.528566 0.641601 -2.720051 10 1 0 0.055175 1.425462 -2.668952 11 1 0 -1.081663 1.482256 -0.471100 12 8 0 2.013021 -0.422811 -0.908574 13 1 0 2.849327 -0.327761 -0.423810 14 1 0 1.792262 -1.367872 -0.877857 15 1 0 1.293849 1.597142 -0.479807 16 1 0 0.402355 1.503497 1.770972 17 1 0 1.827301 0.518387 1.708035 18 1 0 0.447938 -1.560700 1.675893 19 1 0 -0.085030 -0.546081 3.000029 20 1 0 -2.006941 0.271671 1.673734 21 1 0 -2.017163 -1.482840 1.679108 22 1 0 -1.024040 -1.569125 -0.570967 23 1 0 -2.434622 -0.536219 -0.617143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532095 0.000000 3 C 2.527378 1.531122 0.000000 4 C 2.960972 2.534428 1.532424 0.000000 5 C 2.546859 2.936466 2.551405 1.484696 0.000000 6 C 1.538644 2.554960 2.980805 2.559418 1.485739 7 C 2.577274 3.935283 4.410883 3.911221 2.544638 8 H 2.852978 4.268659 4.620620 4.257257 2.939790 9 H 2.809991 4.232524 5.021536 4.705738 3.453208 10 H 3.522550 4.731351 5.015607 4.201896 2.737916 11 H 2.142581 2.783338 3.337685 2.788461 1.960700 12 O 3.513516 4.134959 3.499626 2.766958 1.950987 13 H 4.289227 4.661496 3.734252 2.872107 2.432133 14 H 3.370584 4.001398 3.426651 3.123303 2.526338 15 H 3.516254 3.966104 3.524259 2.189112 1.084235 16 H 3.428567 2.856259 2.171256 1.103348 2.022934 17 H 3.942225 3.500891 2.202856 1.091252 2.134826 18 H 2.820230 2.163103 1.094289 2.158251 2.938483 19 H 3.478695 2.172602 1.091324 2.145926 3.452526 20 H 2.162024 1.095345 2.161343 2.825268 3.275190 21 H 2.160685 1.091983 2.162087 3.477691 3.954647 22 H 1.094926 2.166296 2.831966 3.399672 2.951366 23 H 1.091922 2.170078 3.476288 3.941382 3.443354 6 7 8 9 10 6 C 0.000000 7 C 1.529195 0.000000 8 H 2.173634 1.090827 0.000000 9 H 2.155578 1.090374 1.764468 0.000000 10 H 2.179895 1.091288 1.769622 1.767848 0.000000 11 H 1.109563 2.128977 3.054738 2.442173 2.475112 12 O 2.775283 3.061170 2.743528 4.117919 3.216862 13 H 3.562382 3.965163 3.696460 5.037692 3.990205 14 H 3.050927 3.340356 2.796449 4.296459 3.745425 15 H 2.179209 2.774802 3.244267 3.727973 2.521139 16 H 2.904200 4.287836 4.859246 4.963931 4.454161 17 H 3.469606 4.654803 4.873075 5.557425 4.808454 18 H 3.395768 4.623174 4.572449 5.299153 5.286691 19 H 3.968193 5.444544 5.704730 6.017782 6.003664 20 H 2.850668 4.263526 4.826268 4.435204 4.943933 21 H 3.492833 4.730389 4.930706 4.909641 5.626583 22 H 2.163859 2.803214 2.640507 3.124167 3.812322 23 H 2.144331 2.785289 3.163532 2.574960 3.775871 11 12 13 14 15 11 H 0.000000 12 O 3.660292 0.000000 13 H 4.327942 0.971308 0.000000 14 H 4.067939 0.970989 1.550928 0.000000 15 H 2.378304 2.186609 2.475459 3.032848 0.000000 16 H 2.688800 3.672176 3.762745 4.146432 2.422713 17 H 3.760285 2.786933 2.511030 3.200944 2.496986 18 H 4.026020 3.228583 3.419878 2.892409 3.915938 19 H 4.142000 4.437814 4.514509 4.386065 4.313232 20 H 2.630963 4.828117 5.323753 4.861343 4.158103 21 H 3.780258 4.905318 5.425791 4.589445 5.010989 22 H 3.053559 3.263703 4.070088 2.840113 3.925069 23 H 2.434351 4.458623 5.291592 4.315804 4.297858 16 17 18 19 20 16 H 0.000000 17 H 1.733457 0.000000 18 H 3.066010 2.495251 0.000000 19 H 2.439035 2.541525 1.751240 0.000000 20 H 2.707684 3.842324 3.063334 2.474170 0.000000 21 H 3.844570 4.334242 2.466332 2.521009 1.754549 22 H 4.118287 4.204962 2.686107 3.831497 3.064850 23 H 4.232253 4.968161 3.823182 4.313306 2.466518 21 22 23 21 H 0.000000 22 H 2.461011 0.000000 23 H 2.518558 1.748933 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3792468 1.8045751 1.2633522 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 418.3966549446 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.37D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000047 0.000083 0.000046 Rot= 1.000000 0.000009 0.000017 -0.000032 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7133292. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1541. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1388 91. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1541. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1522 659. Error on total polarization charges = 0.01069 SCF Done: E(RB3LYP) = -350.918574890 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.78749569D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001014098 -0.000206136 -0.000595556 2 6 0.000851683 -0.000072939 -0.000568573 3 6 0.000807191 -0.000299170 -0.000396256 4 6 0.001202199 -0.000472031 -0.000263096 5 6 0.003854916 -0.003041801 -0.001859021 6 6 0.001118772 -0.000147188 -0.000492128 7 6 0.000454023 -0.000391679 -0.000497140 8 1 -0.000002984 -0.000033964 -0.000094005 9 1 0.000026701 0.000001389 -0.000012225 10 1 0.000044606 -0.000042637 -0.000062835 11 1 0.000123825 -0.000052445 -0.000002744 12 8 -0.008990563 0.004098809 0.004392404 13 1 -0.000378825 0.000512870 -0.000119088 14 1 -0.000578997 0.000291156 0.000793189 15 1 0.000016728 0.000042127 0.000034069 16 1 0.000016439 -0.000052753 -0.000139927 17 1 0.000056028 -0.000067387 0.000118675 18 1 0.000040089 -0.000054189 0.000004070 19 1 0.000051794 -0.000013793 -0.000032798 20 1 0.000095731 0.000018831 -0.000070172 21 1 0.000042688 0.000016179 -0.000035131 22 1 0.000048765 -0.000038927 -0.000051266 23 1 0.000085092 0.000005679 -0.000050448 ------------------------------------------------------------------- Cartesian Forces: Max 0.008990563 RMS 0.001490679 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001685( 1) 3 C 2 -0.002657( 2) 1 -0.007101( 23) 4 C 3 -0.002309( 3) 2 -0.016733( 24) 1 0.018763( 44) 0 5 C 4 -0.001770( 4) 3 -0.005755( 25) 2 0.016414( 45) 0 6 C 1 0.000960( 5) 2 0.006968( 26) 3 0.015326( 46) 0 7 C 6 0.000586( 6) 1 -0.000045( 27) 2 -0.001821( 47) 0 8 H 7 0.000068( 7) 6 0.000147( 28) 1 0.000032( 48) 0 9 H 7 -0.000021( 8) 6 0.000042( 29) 1 0.000007( 49) 0 10 H 7 0.000013( 9) 6 0.000113( 30) 1 0.000129( 50) 0 11 H 6 -0.000072( 10) 1 0.000156( 31) 2 0.000201( 51) 0 12 O 5 -0.011985( 11) 6 -0.006452( 32) 1 -0.010759( 52) 0 13 H 12 -0.000430( 12) 5 -0.000663( 33) 6 -0.000519( 53) 0 14 H 12 -0.000331( 13) 5 -0.001508( 34) 6 -0.000827( 54) 0 15 H 5 0.000023( 14) 6 0.000081( 35) 1 0.000061( 55) 0 16 H 4 -0.000119( 15) 3 0.000128( 36) 2 -0.000131( 56) 0 17 H 4 0.000077( 16) 3 -0.000207( 37) 2 -0.000145( 57) 0 18 H 3 0.000063( 17) 2 0.000039( 38) 1 -0.000030( 58) 0 19 H 3 -0.000033( 18) 2 0.000106( 39) 1 0.000026( 59) 0 20 H 2 -0.000056( 19) 1 -0.000113( 40) 6 -0.000178( 60) 0 21 H 2 -0.000046( 20) 1 -0.000044( 41) 6 0.000054( 61) 0 22 H 1 0.000067( 21) 2 0.000061( 42) 3 -0.000065( 62) 0 23 H 1 -0.000059( 22) 2 0.000159( 43) 3 0.000036( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018763288 RMS 0.005034407 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.47D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 9.76D-07 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.68D-09 Maximum DWI energy std dev = 0.000000003 at pt 31 Maximum DWI gradient std dev = 0.003774979 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 5.45662 # 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 -1.423878 -0.616619 -0.210085 2 6 0 -1.462758 -0.612026 1.321539 3 6 0 -0.049671 -0.615652 1.911092 4 6 0 0.789804 0.548633 1.374290 5 6 0 0.709817 0.770303 -0.092544 6 6 0 -0.586084 0.539335 -0.784078 7 6 0 -0.519931 0.569764 -2.311512 8 1 0 -0.062481 -0.340316 -2.701947 9 1 0 -1.528288 0.641609 -2.720182 10 1 0 0.055642 1.425004 -2.669635 11 1 0 -1.080305 1.481692 -0.471123 12 8 0 2.006878 -0.419999 -0.905573 13 1 0 2.845472 -0.322178 -0.425026 14 1 0 1.785884 -1.364970 -0.869236 15 1 0 1.294097 1.597677 -0.479486 16 1 0 0.402524 1.502934 1.769452 17 1 0 1.827914 0.517653 1.709324 18 1 0 0.448367 -1.561289 1.675925 19 1 0 -0.084465 -0.546238 2.999670 20 1 0 -2.005907 0.271879 1.672976 21 1 0 -2.016705 -1.482663 1.678728 22 1 0 -1.023494 -1.569521 -0.571503 23 1 0 -2.433689 -0.536192 -0.617702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532124 0.000000 3 C 2.527417 1.531144 0.000000 4 C 2.961156 2.534551 1.532460 0.000000 5 C 2.547553 2.937780 2.551912 1.485644 0.000000 6 C 1.538700 2.554958 2.980885 2.559630 1.486918 7 C 2.576940 3.935049 4.410980 3.911648 2.544861 8 H 2.852915 4.268845 4.621267 4.258208 2.939201 9 H 2.809738 4.232186 5.021525 4.706050 3.454007 10 H 3.522299 4.731225 5.015817 4.202422 2.738243 11 H 2.142217 2.782726 3.337066 2.788092 1.963144 12 O 3.506060 4.127382 3.493033 2.759946 1.939125 13 H 4.284886 4.657826 3.731679 2.867337 2.421792 14 H 3.361114 3.990000 3.414816 3.112469 2.514072 15 H 3.516117 3.965694 3.524117 2.188902 1.084276 16 H 3.427363 2.855339 2.170933 1.103100 2.024403 17 H 3.942696 3.500725 2.202366 1.091274 2.135580 18 H 2.820415 2.163120 1.094337 2.158549 2.938054 19 H 3.478722 2.172589 1.091343 2.145914 3.453397 20 H 2.161967 1.095356 2.161312 2.825209 3.277292 21 H 2.160808 1.091994 2.162157 3.477836 3.955653 22 H 1.094967 2.166416 2.832221 3.400109 2.951025 23 H 1.091942 2.170049 3.476299 3.941546 3.444467 6 7 8 9 10 6 C 0.000000 7 C 1.529169 0.000000 8 H 2.173975 1.090846 0.000000 9 H 2.155623 1.090393 1.764398 0.000000 10 H 2.179804 1.091316 1.769563 1.767794 0.000000 11 H 1.109158 2.129005 3.054874 2.442272 2.475286 12 O 2.767406 3.056315 2.741452 4.113055 3.212985 13 H 3.556219 3.959839 3.693358 5.032535 3.984227 14 H 3.043002 3.337685 2.797356 4.293728 3.744213 15 H 2.178978 2.775540 3.245837 3.728357 2.521971 16 H 2.902824 4.286724 4.858726 4.962533 4.453301 17 H 3.470577 4.656416 4.875348 5.558775 4.810355 18 H 3.396222 4.623704 4.573566 5.299593 5.287350 19 H 3.968228 5.444607 5.705377 6.017667 6.003869 20 H 2.850358 4.262981 4.826141 4.434485 4.943475 21 H 3.492931 4.730202 4.930950 4.909328 5.626492 22 H 2.164207 2.803168 2.640698 3.124218 3.812332 23 H 2.144314 2.784708 3.163079 2.574371 3.775379 11 12 13 14 15 11 H 0.000000 12 O 3.651832 0.000000 13 H 4.320624 0.971459 0.000000 14 H 4.059189 0.971148 1.551600 0.000000 15 H 2.377248 2.181886 2.468921 3.028372 0.000000 16 H 2.686896 3.664340 3.756962 4.135364 2.421075 17 H 3.760513 2.783686 2.509221 3.192962 2.498460 18 H 4.025716 3.224226 3.419869 2.881898 3.916647 19 H 4.141329 4.431769 4.512568 4.374581 4.312926 20 H 2.630123 4.819757 5.318871 4.849721 4.157026 21 H 3.779697 4.898683 5.423400 4.578827 5.010768 22 H 3.053393 3.258245 4.067704 2.832507 3.925665 23 H 2.434130 4.451405 5.287009 4.307544 4.297545 16 17 18 19 20 16 H 0.000000 17 H 1.733820 0.000000 18 H 3.065993 2.495248 0.000000 19 H 2.439201 2.540482 1.751153 0.000000 20 H 2.706537 3.841862 3.063327 2.474140 0.000000 21 H 3.843786 4.333969 2.466327 2.520978 1.754585 22 H 4.117473 4.205828 2.686517 3.831730 3.064893 23 H 4.230915 4.968591 3.823322 4.313274 2.466411 21 22 23 21 H 0.000000 22 H 2.461209 0.000000 23 H 2.518586 1.748872 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842649 1.8070945 1.2648489 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 418.6112369954 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.37D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000047 0.000083 0.000045 Rot= 1.000000 0.000009 0.000016 -0.000031 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7105563. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 648. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1507 154. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 335. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1505 166. Error on total polarization charges = 0.01069 SCF Done: E(RB3LYP) = -350.918821701 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.78108657D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001048574 -0.000207243 -0.000602800 2 6 0.000866137 -0.000071286 -0.000579878 3 6 0.000821888 -0.000313540 -0.000417676 4 6 0.001226107 -0.000479750 -0.000277188 5 6 0.003977641 -0.003140161 -0.001928789 6 6 0.001139467 -0.000135608 -0.000500674 7 6 0.000442924 -0.000395574 -0.000508405 8 1 -0.000003574 -0.000033911 -0.000096004 9 1 0.000025251 0.000000567 -0.000012082 10 1 0.000042624 -0.000042639 -0.000064935 11 1 0.000127339 -0.000052105 -0.000001905 12 8 -0.009205838 0.004201868 0.004534597 13 1 -0.000384370 0.000520430 -0.000132127 14 1 -0.000592881 0.000303329 0.000816838 15 1 0.000015477 0.000042713 0.000036013 16 1 0.000016340 -0.000054510 -0.000142830 17 1 0.000057248 -0.000069355 0.000120856 18 1 0.000037099 -0.000057092 0.000002146 19 1 0.000054045 -0.000015929 -0.000034404 20 1 0.000097798 0.000019662 -0.000071529 21 1 0.000043085 0.000016825 -0.000035995 22 1 0.000058969 -0.000037567 -0.000049584 23 1 0.000088651 0.000000876 -0.000053645 ------------------------------------------------------------------- Cartesian Forces: Max 0.009205838 RMS 0.001530287 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001739( 1) 3 C 2 -0.002730( 2) 1 -0.007220( 23) 4 C 3 -0.002362( 3) 2 -0.017115( 24) 1 0.019353( 44) 0 5 C 4 -0.001842( 4) 3 -0.005857( 25) 2 0.016853( 45) 0 6 C 1 0.000983( 5) 2 0.007281( 26) 3 0.015781( 46) 0 7 C 6 0.000601( 6) 1 -0.000093( 27) 2 -0.001803( 47) 0 8 H 7 0.000069( 7) 6 0.000151( 28) 1 0.000033( 48) 0 9 H 7 -0.000020( 8) 6 0.000040( 29) 1 0.000005( 49) 0 10 H 7 0.000013( 9) 6 0.000118( 30) 1 0.000127( 50) 0 11 H 6 -0.000072( 10) 1 0.000161( 31) 2 0.000207( 51) 0 12 O 5 -0.012285( 11) 6 -0.006507( 32) 1 -0.011101( 52) 0 13 H 12 -0.000442( 12) 5 -0.000658( 33) 6 -0.000535( 53) 0 14 H 12 -0.000345( 13) 5 -0.001549( 34) 6 -0.000851( 54) 0 15 H 5 0.000022( 14) 6 0.000083( 35) 1 0.000065( 55) 0 16 H 4 -0.000122( 15) 3 0.000129( 36) 2 -0.000134( 56) 0 17 H 4 0.000079( 16) 3 -0.000212( 37) 2 -0.000148( 57) 0 18 H 3 0.000065( 17) 2 0.000030( 38) 1 -0.000031( 58) 0 19 H 3 -0.000035( 18) 2 0.000111( 39) 1 0.000030( 59) 0 20 H 2 -0.000057( 19) 1 -0.000116( 40) 6 -0.000182( 60) 0 21 H 2 -0.000047( 20) 1 -0.000045( 41) 6 0.000054( 61) 0 22 H 1 0.000069( 21) 2 0.000056( 42) 3 -0.000084( 62) 0 23 H 1 -0.000062( 22) 2 0.000168( 43) 3 0.000028( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019352818 RMS 0.005171661 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.15D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 7.68D-07 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.56D-09 Maximum DWI energy std dev = 0.000000008 at pt 71 Maximum DWI gradient std dev = 0.003906875 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 5.52754 # 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 -1.422941 -0.616802 -0.210617 2 6 0 -1.461995 -0.612086 1.321027 3 6 0 -0.048946 -0.615932 1.910718 4 6 0 0.790889 0.548207 1.374041 5 6 0 0.713347 0.767505 -0.094258 6 6 0 -0.585077 0.539221 -0.784521 7 6 0 -0.519548 0.569415 -2.311962 8 1 0 -0.062526 -0.340665 -2.702957 9 1 0 -1.528032 0.641608 -2.720308 10 1 0 0.056076 1.424559 -2.670323 11 1 0 -1.078946 1.481145 -0.471138 12 8 0 2.000750 -0.417190 -0.902556 13 1 0 2.841661 -0.316651 -0.426328 14 1 0 1.779532 -1.362035 -0.860625 15 1 0 1.294330 1.598206 -0.479154 16 1 0 0.402688 1.502366 1.767940 17 1 0 1.828520 0.516916 1.710602 18 1 0 0.448753 -1.561897 1.675935 19 1 0 -0.083892 -0.546414 2.999303 20 1 0 -2.004879 0.272090 1.672222 21 1 0 -2.016254 -1.482484 1.678349 22 1 0 -1.022849 -1.569892 -0.572004 23 1 0 -2.432740 -0.536219 -0.618282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532148 0.000000 3 C 2.527434 1.531162 0.000000 4 C 2.961322 2.534674 1.532503 0.000000 5 C 2.548249 2.939117 2.552433 1.486609 0.000000 6 C 1.538757 2.554960 2.980961 2.559834 1.488114 7 C 2.576603 3.934814 4.411070 3.912073 2.545090 8 H 2.852848 4.269031 4.621899 4.259146 2.938594 9 H 2.809483 4.231843 5.021504 4.706359 3.454819 10 H 3.522045 4.731102 5.016031 4.202954 2.738583 11 H 2.141865 2.782121 3.336445 2.787712 1.965613 12 O 3.498612 4.119818 3.486439 2.752934 1.927240 13 H 4.280590 4.654244 3.729204 2.862687 2.411511 14 H 3.351674 3.978634 3.402990 3.101640 2.501802 15 H 3.515955 3.965270 3.523958 2.188671 1.084320 16 H 3.426147 2.854414 2.170610 1.102849 2.025910 17 H 3.943146 3.500557 2.201879 1.091298 2.136334 18 H 2.820553 2.163113 1.094384 2.158874 2.937636 19 H 3.478734 2.172577 1.091362 2.145906 3.454286 20 H 2.161912 1.095367 2.161281 2.825150 3.279427 21 H 2.160929 1.092005 2.162223 3.477982 3.956679 22 H 1.095014 2.166519 2.832390 3.400453 2.950601 23 H 1.091961 2.170028 3.476301 3.941715 3.445600 6 7 8 9 10 6 C 0.000000 7 C 1.529144 0.000000 8 H 2.174318 1.090867 0.000000 9 H 2.155671 1.090413 1.764332 0.000000 10 H 2.179713 1.091345 1.769504 1.767741 0.000000 11 H 1.108754 2.129040 3.055015 2.442390 2.475457 12 O 2.759558 3.051510 2.739418 4.108233 3.209174 13 H 3.550121 3.954548 3.690246 5.027407 3.978292 14 H 3.035119 3.335064 2.798315 4.291036 3.743049 15 H 2.178731 2.776283 3.247396 3.728751 2.522826 16 H 2.901446 4.285618 4.858201 4.961145 4.452457 17 H 3.471540 4.658025 4.877602 5.560122 4.812263 18 H 3.396667 4.624221 4.574660 5.300006 5.288012 19 H 3.968263 5.444668 5.706011 6.017548 6.004080 20 H 2.850049 4.262433 4.826013 4.433762 4.943017 21 H 3.493034 4.730011 4.931191 4.909003 5.626401 22 H 2.164525 2.803106 2.640868 3.124285 3.812317 23 H 2.144310 2.784113 3.162598 2.573769 3.774881 11 12 13 14 15 11 H 0.000000 12 O 3.643394 0.000000 13 H 4.313379 0.971613 0.000000 14 H 4.050466 0.971303 1.552275 0.000000 15 H 2.376175 2.177181 2.462458 3.023900 0.000000 16 H 2.684988 3.656507 3.751297 4.124300 2.419431 17 H 3.760729 2.780433 2.507541 3.184975 2.499915 18 H 4.025406 3.219886 3.419965 2.871420 3.917354 19 H 4.140663 4.425712 4.510720 4.363099 4.312604 20 H 2.629289 4.811409 5.314083 4.838125 4.155933 21 H 3.779145 4.892059 5.421086 4.568248 5.010533 22 H 3.053220 3.252713 4.065252 2.824863 3.926167 23 H 2.433962 4.444189 5.282458 4.299296 4.297229 16 17 18 19 20 16 H 0.000000 17 H 1.734185 0.000000 18 H 3.065990 2.495281 0.000000 19 H 2.439367 2.539437 1.751062 0.000000 20 H 2.705387 3.841401 3.063304 2.474123 0.000000 21 H 3.842999 4.333697 2.466287 2.520947 1.754622 22 H 4.116584 4.206586 2.686802 3.831890 3.064936 23 H 4.229603 4.969017 3.823408 4.313248 2.466341 21 22 23 21 H 0.000000 22 H 2.461418 0.000000 23 H 2.518609 1.748832 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3892971 1.8096059 1.2663390 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 418.8270682714 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.37D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000046 0.000082 0.000044 Rot= 1.000000 0.000008 0.000016 -0.000032 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7096332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1537. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 1190 516. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1537. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1525 1439. Error on total polarization charges = 0.01070 SCF Done: E(RB3LYP) = -350.919074948 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.77421617D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001087205 -0.000209901 -0.000609082 2 6 0.000878903 -0.000067967 -0.000590801 3 6 0.000834487 -0.000327730 -0.000438691 4 6 0.001249120 -0.000488615 -0.000290937 5 6 0.004097761 -0.003238318 -0.001996658 6 6 0.001160415 -0.000122424 -0.000508296 7 6 0.000432809 -0.000399448 -0.000519069 8 1 -0.000004085 -0.000033910 -0.000097844 9 1 0.000023881 -0.000000499 -0.000011911 10 1 0.000040586 -0.000042617 -0.000067137 11 1 0.000130563 -0.000051719 -0.000001049 12 8 -0.009420678 0.004308859 0.004675928 13 1 -0.000390748 0.000527646 -0.000142700 14 1 -0.000605339 0.000313830 0.000835045 15 1 0.000015190 0.000042666 0.000037726 16 1 0.000016192 -0.000056346 -0.000145652 17 1 0.000058133 -0.000071220 0.000122913 18 1 0.000035613 -0.000060662 -0.000002495 19 1 0.000056118 -0.000018085 -0.000035955 20 1 0.000099627 0.000020608 -0.000072977 21 1 0.000043350 0.000017563 -0.000036935 22 1 0.000068252 -0.000037093 -0.000046320 23 1 0.000092643 -0.000004619 -0.000057105 ------------------------------------------------------------------- Cartesian Forces: Max 0.009420678 RMS 0.001569813 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001789( 1) 3 C 2 -0.002806( 2) 1 -0.007348( 23) 4 C 3 -0.002418( 3) 2 -0.017495( 24) 1 0.019920( 44) 0 5 C 4 -0.001912( 4) 3 -0.005964( 25) 2 0.017281( 45) 0 6 C 1 0.001010( 5) 2 0.007572( 26) 3 0.016197( 46) 0 7 C 6 0.000615( 6) 1 -0.000140( 27) 2 -0.001789( 47) 0 8 H 7 0.000069( 7) 6 0.000155( 28) 1 0.000034( 48) 0 9 H 7 -0.000019( 8) 6 0.000039( 29) 1 0.000002( 49) 0 10 H 7 0.000012( 9) 6 0.000123( 30) 1 0.000124( 50) 0 11 H 6 -0.000072( 10) 1 0.000165( 31) 2 0.000213( 51) 0 12 O 5 -0.012583( 11) 6 -0.006559( 32) 1 -0.011417( 52) 0 13 H 12 -0.000454( 12) 5 -0.000656( 33) 6 -0.000549( 53) 0 14 H 12 -0.000357( 13) 5 -0.001583( 34) 6 -0.000869( 54) 0 15 H 5 0.000021( 14) 6 0.000085( 35) 1 0.000066( 55) 0 16 H 4 -0.000125( 15) 3 0.000131( 36) 2 -0.000137( 56) 0 17 H 4 0.000080( 16) 3 -0.000217( 37) 2 -0.000149( 57) 0 18 H 3 0.000068( 17) 2 0.000021( 38) 1 -0.000028( 58) 0 19 H 3 -0.000037( 18) 2 0.000115( 39) 1 0.000034( 59) 0 20 H 2 -0.000057( 19) 1 -0.000118( 40) 6 -0.000186( 60) 0 21 H 2 -0.000048( 20) 1 -0.000046( 41) 6 0.000054( 61) 0 22 H 1 0.000070( 21) 2 0.000048( 42) 3 -0.000102( 62) 0 23 H 1 -0.000065( 22) 2 0.000179( 43) 3 0.000018( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019920413 RMS 0.005304128 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.08D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 7.20D-07 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.40D-09 Maximum DWI energy std dev = 0.000000008 at pt 71 Maximum DWI gradient std dev = 0.003865415 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 5.59846 # 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 -1.421994 -0.616984 -0.211140 2 6 0 -1.461239 -0.612141 1.320518 3 6 0 -0.048227 -0.616219 1.910333 4 6 0 0.791966 0.547783 1.373786 5 6 0 0.716892 0.764691 -0.095987 6 6 0 -0.584077 0.539122 -0.784959 7 6 0 -0.519182 0.569072 -2.312410 8 1 0 -0.062574 -0.341005 -2.703961 9 1 0 -1.527796 0.641595 -2.720429 10 1 0 0.056478 1.424124 -2.671018 11 1 0 -1.077589 1.480614 -0.471143 12 8 0 1.994633 -0.414379 -0.899521 13 1 0 2.837879 -0.311186 -0.427692 14 1 0 1.773214 -1.359071 -0.852062 15 1 0 1.294556 1.598719 -0.478812 16 1 0 0.402848 1.501792 1.766437 17 1 0 1.829120 0.516179 1.711869 18 1 0 0.449108 -1.562519 1.675893 19 1 0 -0.083308 -0.546615 2.998927 20 1 0 -2.003857 0.272307 1.671473 21 1 0 -2.015813 -1.482301 1.677968 22 1 0 -1.022123 -1.570251 -0.572456 23 1 0 -2.431774 -0.536299 -0.618882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532168 0.000000 3 C 2.527426 1.531176 0.000000 4 C 2.961468 2.534797 1.532550 0.000000 5 C 2.548945 2.940477 2.552966 1.487588 0.000000 6 C 1.538816 2.554966 2.981031 2.560030 1.489324 7 C 2.576264 3.934578 4.411153 3.912493 2.545325 8 H 2.852778 4.269216 4.622516 4.260070 2.937968 9 H 2.809226 4.231493 5.021471 4.706665 3.455644 10 H 3.521789 4.730982 5.016247 4.203493 2.738938 11 H 2.141526 2.781521 3.335824 2.787323 1.968108 12 O 3.491169 4.112267 3.479842 2.745922 1.915331 13 H 4.276321 4.650723 3.726796 2.858130 2.401275 14 H 3.342278 3.967328 3.391209 3.090848 2.489544 15 H 3.515769 3.964832 3.523780 2.188420 1.084368 16 H 3.424919 2.853485 2.170287 1.102598 2.027453 17 H 3.943572 3.500389 2.201396 1.091323 2.137089 18 H 2.820629 2.163085 1.094435 2.159212 2.937205 19 H 3.478730 2.172567 1.091381 2.145902 3.455190 20 H 2.161859 1.095378 2.161255 2.825091 3.281591 21 H 2.161047 1.092017 2.162287 3.478131 3.957722 22 H 1.095064 2.166599 2.832471 3.400713 2.950110 23 H 1.091980 2.170014 3.476293 3.941886 3.446751 6 7 8 9 10 6 C 0.000000 7 C 1.529122 0.000000 8 H 2.174662 1.090890 0.000000 9 H 2.155725 1.090432 1.764270 0.000000 10 H 2.179623 1.091374 1.769446 1.767687 0.000000 11 H 1.108350 2.129082 3.055163 2.442524 2.475630 12 O 2.751733 3.046752 2.737424 4.103449 3.205423 13 H 3.544072 3.949287 3.687128 5.022305 3.972405 14 H 3.027286 3.332481 2.799304 4.288371 3.741919 15 H 2.178471 2.777031 3.248941 3.729156 2.523705 16 H 2.900065 4.284519 4.857672 4.959767 4.451630 17 H 3.472492 4.659629 4.879838 5.561464 4.814179 18 H 3.397081 4.624697 4.575701 5.300370 5.288651 19 H 3.968298 5.444726 5.706631 6.017427 6.004300 20 H 2.849741 4.261884 4.825884 4.433037 4.942559 21 H 3.493140 4.729815 4.931430 4.908665 5.626311 22 H 2.164832 2.803050 2.641040 3.124381 3.812299 23 H 2.144317 2.783503 3.162088 2.573152 3.774376 11 12 13 14 15 11 H 0.000000 12 O 3.634976 0.000000 13 H 4.306195 0.971769 0.000000 14 H 4.041780 0.971454 1.552953 0.000000 15 H 2.375095 2.172480 2.456054 3.019429 0.000000 16 H 2.683078 3.648675 3.745727 4.113269 2.417785 17 H 3.760935 2.777173 2.505962 3.177016 2.501347 18 H 4.025075 3.215530 3.420106 2.860980 3.918030 19 H 4.140005 4.419641 4.508932 4.351652 4.312266 20 H 2.628457 4.803070 5.309366 4.826582 4.154831 21 H 3.778599 4.885447 5.418822 4.557736 5.010282 22 H 3.053051 3.247126 4.062734 2.817212 3.926594 23 H 2.433841 4.436970 5.277922 4.291066 4.296912 16 17 18 19 20 16 H 0.000000 17 H 1.734551 0.000000 18 H 3.065998 2.495338 0.000000 19 H 2.439539 2.538391 1.750984 0.000000 20 H 2.704234 3.840941 3.063274 2.474122 0.000000 21 H 3.842207 4.333426 2.466227 2.520916 1.754661 22 H 4.115631 4.207246 2.686942 3.831969 3.064971 23 H 4.228314 4.969439 3.823428 4.313229 2.466310 21 22 23 21 H 0.000000 22 H 2.461619 0.000000 23 H 2.518624 1.748808 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3943462 1.8121105 1.2678239 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.0443143578 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.37D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000045 0.000080 0.000042 Rot= 1.000000 0.000008 0.000015 -0.000032 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7087107. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1491 204. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1507 224. Error on total polarization charges = 0.01070 SCF Done: E(RB3LYP) = -350.919334509 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.76697930D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.56D-02 1.11D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 5.29D-03 1.08D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 6.76D-05 1.52D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.33D-07 4.80D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.62D-10 1.75D-06. 37 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.94D-13 4.75D-08. 3 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.36D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 370 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128031 -0.000214045 -0.000614336 2 6 0.000890409 -0.000062973 -0.000601090 3 6 0.000849317 -0.000343466 -0.000463916 4 6 0.001270418 -0.000496883 -0.000304388 5 6 0.004215009 -0.003335326 -0.002062332 6 6 0.001181767 -0.000109000 -0.000515187 7 6 0.000423572 -0.000403363 -0.000529189 8 1 -0.000004586 -0.000033967 -0.000099587 9 1 0.000022572 -0.000001730 -0.000011689 10 1 0.000038522 -0.000042589 -0.000069407 11 1 0.000133463 -0.000051428 -0.000000156 12 8 -0.009633343 0.004418552 0.004817089 13 1 -0.000397897 0.000534270 -0.000151257 14 1 -0.000616665 0.000323856 0.000848942 15 1 0.000015573 0.000042019 0.000039334 16 1 0.000016093 -0.000058142 -0.000148349 17 1 0.000058826 -0.000072974 0.000124865 18 1 0.000033204 -0.000063521 -0.000007488 19 1 0.000058611 -0.000021208 -0.000037661 20 1 0.000101384 0.000021701 -0.000074342 21 1 0.000043492 0.000018420 -0.000037890 22 1 0.000075406 -0.000037947 -0.000041373 23 1 0.000096823 -0.000010255 -0.000060595 ------------------------------------------------------------------- Cartesian Forces: Max 0.009633343 RMS 0.001609077 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001836( 1) 3 C 2 -0.002882( 2) 1 -0.007486( 23) 4 C 3 -0.002476( 3) 2 -0.017876( 24) 1 0.020492( 44) 0 5 C 4 -0.001984( 4) 3 -0.006071( 25) 2 0.017708( 45) 0 6 C 1 0.001039( 5) 2 0.007850( 26) 3 0.016592( 46) 0 7 C 6 0.000629( 6) 1 -0.000186( 27) 2 -0.001777( 47) 0 8 H 7 0.000070( 7) 6 0.000158( 28) 1 0.000035( 48) 0 9 H 7 -0.000018( 8) 6 0.000038( 29) 1 -0.000000( 49) 0 10 H 7 0.000012( 9) 6 0.000129( 30) 1 0.000122( 50) 0 11 H 6 -0.000072( 10) 1 0.000169( 31) 2 0.000219( 51) 0 12 O 5 -0.012879( 11) 6 -0.006604( 32) 1 -0.011713( 52) 0 13 H 12 -0.000465( 12) 5 -0.000657( 33) 6 -0.000559( 53) 0 14 H 12 -0.000367( 13) 5 -0.001613( 34) 6 -0.000880( 54) 0 15 H 5 0.000020( 14) 6 0.000088( 35) 1 0.000066( 55) 0 16 H 4 -0.000128( 15) 3 0.000132( 36) 2 -0.000140( 56) 0 17 H 4 0.000081( 16) 3 -0.000221( 37) 2 -0.000151( 57) 0 18 H 3 0.000071( 17) 2 0.000010( 38) 1 -0.000024( 58) 0 19 H 3 -0.000038( 18) 2 0.000120( 39) 1 0.000040( 59) 0 20 H 2 -0.000058( 19) 1 -0.000121( 40) 6 -0.000190( 60) 0 21 H 2 -0.000049( 20) 1 -0.000048( 41) 6 0.000053( 61) 0 22 H 1 0.000071( 21) 2 0.000036( 42) 3 -0.000114( 62) 0 23 H 1 -0.000069( 22) 2 0.000189( 43) 3 0.000009( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.020491870 RMS 0.005434870 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 8.90D-07 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 5.93D-07 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.68D-09 Maximum DWI energy std dev = 0.000000009 at pt 33 Maximum DWI gradient std dev = 0.002709356 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 5.66938 # 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 -1.421035 -0.617166 -0.211654 2 6 0 -1.460492 -0.612189 1.320013 3 6 0 -0.047512 -0.616513 1.909934 4 6 0 0.793035 0.547365 1.373526 5 6 0 0.720453 0.761861 -0.097731 6 6 0 -0.583082 0.539036 -0.785393 7 6 0 -0.518831 0.568733 -2.312856 8 1 0 -0.062624 -0.341338 -2.704956 9 1 0 -1.527577 0.641570 -2.720545 10 1 0 0.056851 1.423700 -2.671719 11 1 0 -1.076239 1.480095 -0.471141 12 8 0 1.988527 -0.411564 -0.896468 13 1 0 2.834107 -0.305792 -0.429115 14 1 0 1.766948 -1.356065 -0.843573 15 1 0 1.294772 1.599208 -0.478455 16 1 0 0.403003 1.501212 1.764948 17 1 0 1.829713 0.515443 1.713122 18 1 0 0.449427 -1.563156 1.675792 19 1 0 -0.082709 -0.546848 2.998540 20 1 0 -2.002842 0.272531 1.670730 21 1 0 -2.015380 -1.482112 1.677588 22 1 0 -1.021345 -1.570620 -0.572841 23 1 0 -2.430789 -0.536429 -0.619501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532183 0.000000 3 C 2.527390 1.531188 0.000000 4 C 2.961593 2.534919 1.532601 0.000000 5 C 2.549640 2.941859 2.553508 1.488581 0.000000 6 C 1.538877 2.554975 2.981092 2.560214 1.490548 7 C 2.575923 3.934341 4.411224 3.912909 2.545565 8 H 2.852704 4.269399 4.623111 4.260981 2.937326 9 H 2.808968 4.231136 5.021424 4.706966 3.456481 10 H 3.521534 4.730866 5.016463 4.204038 2.739309 11 H 2.141197 2.780924 3.335200 2.786928 1.970634 12 O 3.483727 4.104725 3.473234 2.738908 1.903397 13 H 4.272057 4.647247 3.724436 2.853657 2.391073 14 H 3.332946 3.956112 3.379498 3.080110 2.477306 15 H 3.515552 3.964372 3.523570 2.188138 1.084410 16 H 3.423681 2.852551 2.169964 1.102344 2.029036 17 H 3.943973 3.500220 2.200917 1.091350 2.137842 18 H 2.820634 2.163032 1.094488 2.159567 2.936757 19 H 3.478707 2.172558 1.091401 2.145903 3.456108 20 H 2.161811 1.095389 2.161234 2.825030 3.283783 21 H 2.161160 1.092029 2.162349 3.478280 3.958782 22 H 1.095118 2.166641 2.832462 3.400908 2.949586 23 H 1.091999 2.170007 3.476271 3.942056 3.447916 6 7 8 9 10 6 C 0.000000 7 C 1.529102 0.000000 8 H 2.175008 1.090915 0.000000 9 H 2.155782 1.090452 1.764211 0.000000 10 H 2.179535 1.091404 1.769390 1.767633 0.000000 11 H 1.107949 2.129131 3.055318 2.442672 2.475807 12 O 2.743930 3.042036 2.735468 4.098700 3.201731 13 H 3.538057 3.944042 3.683988 5.017214 3.966556 14 H 3.019509 3.329929 2.800313 4.285728 3.740808 15 H 2.178191 2.777781 3.250470 3.729570 2.524611 16 H 2.898686 4.283431 4.857144 4.958404 4.450825 17 H 3.473429 4.661222 4.882052 5.562796 4.816098 18 H 3.397457 4.625125 4.576679 5.300673 5.289260 19 H 3.968332 5.444782 5.707233 6.017301 6.004529 20 H 2.849435 4.261335 4.825755 4.432308 4.942103 21 H 3.493249 4.729615 4.931664 4.908314 5.626220 22 H 2.165156 2.803035 2.641249 3.124530 3.812315 23 H 2.144333 2.782879 3.161548 2.572519 3.773865 11 12 13 14 15 11 H 0.000000 12 O 3.626579 0.000000 13 H 4.299066 0.971911 0.000000 14 H 4.033141 0.971585 1.553601 0.000000 15 H 2.374013 2.167772 2.449696 3.014947 0.000000 16 H 2.681174 3.640842 3.740246 4.102288 2.416135 17 H 3.761132 2.773900 2.504478 3.169097 2.502742 18 H 4.024718 3.211154 3.420276 2.850605 3.918665 19 H 4.139358 4.413548 4.507187 4.340265 4.311903 20 H 2.627625 4.794738 5.304703 4.815118 4.153712 21 H 3.778054 4.878843 5.416590 4.547323 5.010007 22 H 3.052904 3.241523 4.060166 2.809610 3.926973 23 H 2.433759 4.429747 5.273383 4.282874 4.296586 16 17 18 19 20 16 H 0.000000 17 H 1.734914 0.000000 18 H 3.066017 2.495427 0.000000 19 H 2.439717 2.537345 1.750918 0.000000 20 H 2.703077 3.840479 3.063233 2.474141 0.000000 21 H 3.841411 4.333155 2.466140 2.520883 1.754702 22 H 4.114630 4.207828 2.686927 3.831959 3.064988 23 H 4.227050 4.969853 3.823373 4.313213 2.466315 21 22 23 21 H 0.000000 22 H 2.461782 0.000000 23 H 2.518630 1.748789 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3994138 1.8146099 1.2693049 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.2632830065 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.38D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000045 0.000078 0.000041 Rot= 1.000000 0.000007 0.000015 -0.000032 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7050267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1529 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1513 658. Error on total polarization charges = 0.01071 SCF Done: E(RB3LYP) = -350.919600251 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.77029644D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001168799 -0.000220540 -0.000618348 2 6 0.000900771 -0.000055422 -0.000610198 3 6 0.000864457 -0.000361082 -0.000492266 4 6 0.001290721 -0.000505546 -0.000318288 5 6 0.004325691 -0.003432949 -0.002121893 6 6 0.001203465 -0.000097826 -0.000522335 7 6 0.000415231 -0.000407623 -0.000538841 8 1 -0.000005283 -0.000033792 -0.000101196 9 1 0.000021291 -0.000003115 -0.000011414 10 1 0.000036484 -0.000042596 -0.000071713 11 1 0.000136756 -0.000051946 0.000000839 12 8 -0.009849409 0.004541030 0.004951138 13 1 -0.000393777 0.000544003 -0.000152039 14 1 -0.000631953 0.000318645 0.000859509 15 1 0.000019709 0.000045320 0.000038460 16 1 0.000015787 -0.000059694 -0.000151291 17 1 0.000059714 -0.000074759 0.000126955 18 1 0.000031137 -0.000065392 -0.000013516 19 1 0.000061699 -0.000025320 -0.000039870 20 1 0.000103156 0.000023083 -0.000075452 21 1 0.000043586 0.000019410 -0.000038781 22 1 0.000080906 -0.000038464 -0.000035620 23 1 0.000101061 -0.000015427 -0.000063841 ------------------------------------------------------------------- Cartesian Forces: Max 0.009849409 RMS 0.001648444 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001879( 1) 3 C 2 -0.002959( 2) 1 -0.007641( 23) 4 C 3 -0.002528( 3) 2 -0.018257( 24) 1 0.021088( 44) 0 5 C 4 -0.002054( 4) 3 -0.006162( 25) 2 0.018145( 45) 0 6 C 1 0.001064( 5) 2 0.008121( 26) 3 0.016990( 46) 0 7 C 6 0.000641( 6) 1 -0.000231( 27) 2 -0.001766( 47) 0 8 H 7 0.000070( 7) 6 0.000162( 28) 1 0.000037( 48) 0 9 H 7 -0.000017( 8) 6 0.000036( 29) 1 -0.000003( 49) 0 10 H 7 0.000011( 9) 6 0.000134( 30) 1 0.000119( 50) 0 11 H 6 -0.000073( 10) 1 0.000173( 31) 2 0.000226( 51) 0 12 O 5 -0.013172( 11) 6 -0.006636( 32) 1 -0.011994( 52) 0 13 H 12 -0.000463( 12) 5 -0.000664( 33) 6 -0.000575( 53) 0 14 H 12 -0.000361( 13) 5 -0.001643( 34) 6 -0.000893( 54) 0 15 H 5 0.000025( 14) 6 0.000092( 35) 1 0.000065( 55) 0 16 H 4 -0.000131( 15) 3 0.000133( 36) 2 -0.000143( 56) 0 17 H 4 0.000083( 16) 3 -0.000226( 37) 2 -0.000153( 57) 0 18 H 3 0.000073( 17) 2 -0.000001( 38) 1 -0.000017( 58) 0 19 H 3 -0.000041( 18) 2 0.000126( 39) 1 0.000048( 59) 0 20 H 2 -0.000058( 19) 1 -0.000123( 40) 6 -0.000195( 60) 0 21 H 2 -0.000050( 20) 1 -0.000049( 41) 6 0.000052( 61) 0 22 H 1 0.000071( 21) 2 0.000024( 42) 3 -0.000124( 62) 0 23 H 1 -0.000072( 22) 2 0.000199( 43) 3 0.000000( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021087982 RMS 0.005566796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.28D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 8.54D-07 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.16D-09 Maximum DWI energy std dev = 0.000000005 at pt 33 Maximum DWI gradient std dev = 0.001857605 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 5.74030 # 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 -1.420065 -0.617349 -0.212160 2 6 0 -1.459753 -0.612231 1.319511 3 6 0 -0.046801 -0.616814 1.909520 4 6 0 0.794097 0.546947 1.373260 5 6 0 0.724026 0.759020 -0.099484 6 6 0 -0.582091 0.538959 -0.785822 7 6 0 -0.518495 0.568398 -2.313299 8 1 0 -0.062680 -0.341664 -2.705948 9 1 0 -1.527377 0.641533 -2.720654 10 1 0 0.057196 1.423286 -2.672427 11 1 0 -1.074891 1.479585 -0.471127 12 8 0 1.982429 -0.408744 -0.893399 13 1 0 2.830362 -0.300440 -0.430555 14 1 0 1.760707 -1.353060 -0.835173 15 1 0 1.295001 1.599686 -0.478098 16 1 0 0.403152 1.500629 1.763461 17 1 0 1.830299 0.514707 1.714369 18 1 0 0.449725 -1.563800 1.675634 19 1 0 -0.082093 -0.547116 2.998141 20 1 0 -2.001831 0.272763 1.669992 21 1 0 -2.014957 -1.481918 1.677207 22 1 0 -1.020528 -1.570995 -0.573169 23 1 0 -2.429787 -0.536601 -0.620136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532194 0.000000 3 C 2.527327 1.531197 0.000000 4 C 2.961699 2.535039 1.532653 0.000000 5 C 2.550336 2.943258 2.554054 1.489584 0.000000 6 C 1.538941 2.554987 2.981144 2.560390 1.491786 7 C 2.575580 3.934103 4.411284 3.913321 2.545815 8 H 2.852626 4.269583 4.623689 4.261882 2.936675 9 H 2.808708 4.230772 5.021360 4.707263 3.457332 10 H 3.521279 4.730754 5.016678 4.204590 2.739697 11 H 2.140874 2.780323 3.334568 2.786520 1.973178 12 O 3.476287 4.097193 3.466615 2.731889 1.891441 13 H 4.267817 4.643816 3.722111 2.849243 2.380906 14 H 3.323662 3.944978 3.367860 3.069453 2.465122 15 H 3.515331 3.963918 3.523355 2.187851 1.084473 16 H 3.422430 2.851610 2.169645 1.102090 2.030643 17 H 3.944354 3.500049 2.200438 1.091379 2.138596 18 H 2.820576 2.162964 1.094542 2.159925 2.936286 19 H 3.478668 2.172553 1.091420 2.145908 3.457036 20 H 2.161769 1.095399 2.161218 2.824967 3.285998 21 H 2.161268 1.092041 2.162409 3.478428 3.959856 22 H 1.095171 2.166654 2.832376 3.401049 2.949036 23 H 1.092017 2.170004 3.476236 3.942225 3.449093 6 7 8 9 10 6 C 0.000000 7 C 1.529084 0.000000 8 H 2.175354 1.090942 0.000000 9 H 2.155843 1.090471 1.764151 0.000000 10 H 2.179449 1.091433 1.769334 1.767579 0.000000 11 H 1.107547 2.129187 3.055477 2.442835 2.475987 12 O 2.736142 3.037359 2.733552 4.093981 3.198092 13 H 3.532087 3.938839 3.680870 5.012161 3.960766 14 H 3.011789 3.327405 2.801332 4.283098 3.739725 15 H 2.177914 2.778540 3.251992 3.730003 2.525540 16 H 2.897301 4.282343 4.856609 4.957042 4.450030 17 H 3.474358 4.662813 4.884254 5.564125 4.818027 18 H 3.397794 4.625506 4.577601 5.300921 5.289838 19 H 3.968367 5.444834 5.707820 6.017171 6.004766 20 H 2.849131 4.260786 4.825627 4.431576 4.941649 21 H 3.493360 4.729411 4.931897 4.907948 5.626130 22 H 2.165492 2.803051 2.641490 3.124718 3.812360 23 H 2.144356 2.782240 3.160981 2.571870 3.773345 11 12 13 14 15 11 H 0.000000 12 O 3.618191 0.000000 13 H 4.291985 0.972083 0.000000 14 H 4.024552 0.971743 1.554313 0.000000 15 H 2.372943 2.163059 2.443374 3.010497 0.000000 16 H 2.679260 3.633005 3.734823 4.091380 2.414497 17 H 3.761317 2.770623 2.503055 3.161259 2.504124 18 H 4.024329 3.206753 3.420459 2.840288 3.919273 19 H 4.138718 4.407434 4.505463 4.328944 4.311541 20 H 2.626790 4.786413 5.300089 4.803732 4.152603 21 H 3.777507 4.872249 5.414394 4.536992 5.009735 22 H 3.052770 3.235912 4.057586 2.802037 3.927332 23 H 2.433711 4.422518 5.268859 4.274703 4.296270 16 17 18 19 20 16 H 0.000000 17 H 1.735281 0.000000 18 H 3.066041 2.495531 0.000000 19 H 2.439909 2.536293 1.750858 0.000000 20 H 2.701913 3.840016 3.063188 2.474181 0.000000 21 H 3.840609 4.332884 2.466042 2.520850 1.754745 22 H 4.113585 4.208349 2.686785 3.831873 3.064991 23 H 4.225799 4.970260 3.823256 4.313201 2.466354 21 22 23 21 H 0.000000 22 H 2.461913 0.000000 23 H 2.518629 1.748767 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4044994 1.8171043 1.2707819 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.4835372506 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.38D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000044 0.000077 0.000039 Rot= 1.000000 0.000006 0.000014 -0.000032 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7050267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1502 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1526 271. Error on total polarization charges = 0.01071 SCF Done: E(RB3LYP) = -350.919871984 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.77263283D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001208975 -0.000226344 -0.000621591 2 6 0.000910993 -0.000047023 -0.000618865 3 6 0.000880278 -0.000379187 -0.000523024 4 6 0.001308796 -0.000511041 -0.000331748 5 6 0.004440179 -0.003519700 -0.002184682 6 6 0.001226953 -0.000087452 -0.000527669 7 6 0.000407359 -0.000411777 -0.000548138 8 1 -0.000005737 -0.000034335 -0.000103039 9 1 0.000020066 -0.000004429 -0.000011003 10 1 0.000034454 -0.000042562 -0.000074027 11 1 0.000138478 -0.000051737 0.000001794 12 8 -0.010045915 0.004641948 0.005096032 13 1 -0.000414522 0.000544999 -0.000165250 14 1 -0.000634694 0.000341373 0.000865954 15 1 0.000017117 0.000039653 0.000042693 16 1 0.000015988 -0.000062034 -0.000153339 17 1 0.000060032 -0.000075998 0.000128326 18 1 0.000028509 -0.000068025 -0.000019910 19 1 0.000065020 -0.000029785 -0.000042011 20 1 0.000105162 0.000024518 -0.000076535 21 1 0.000043567 0.000020644 -0.000039556 22 1 0.000083914 -0.000041679 -0.000027567 23 1 0.000105027 -0.000020028 -0.000066845 ------------------------------------------------------------------- Cartesian Forces: Max 0.010045915 RMS 0.001685647 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001921( 1) 3 C 2 -0.003032( 2) 1 -0.007783( 23) 4 C 3 -0.002586( 3) 2 -0.018620( 24) 1 0.021638( 44) 0 5 C 4 -0.002128( 4) 3 -0.006270( 25) 2 0.018549( 45) 0 6 C 1 0.001098( 5) 2 0.008374( 26) 3 0.017332( 46) 0 7 C 6 0.000654( 6) 1 -0.000276( 27) 2 -0.001758( 47) 0 8 H 7 0.000071( 7) 6 0.000165( 28) 1 0.000038( 48) 0 9 H 7 -0.000016( 8) 6 0.000034( 29) 1 -0.000006( 49) 0 10 H 7 0.000011( 9) 6 0.000140( 30) 1 0.000117( 50) 0 11 H 6 -0.000073( 10) 1 0.000175( 31) 2 0.000230( 51) 0 12 O 5 -0.013456( 11) 6 -0.006670( 32) 1 -0.012243( 52) 0 13 H 12 -0.000487( 12) 5 -0.000662( 33) 6 -0.000573( 53) 0 14 H 12 -0.000383( 13) 5 -0.001658( 34) 6 -0.000890( 54) 0 15 H 5 0.000018( 14) 6 0.000096( 35) 1 0.000063( 55) 0 16 H 4 -0.000134( 15) 3 0.000133( 36) 2 -0.000144( 56) 0 17 H 4 0.000083( 16) 3 -0.000230( 37) 2 -0.000155( 57) 0 18 H 3 0.000076( 17) 2 -0.000013( 38) 1 -0.000011( 58) 0 19 H 3 -0.000043( 18) 2 0.000133( 39) 1 0.000057( 59) 0 20 H 2 -0.000058( 19) 1 -0.000125( 40) 6 -0.000200( 60) 0 21 H 2 -0.000051( 20) 1 -0.000050( 41) 6 0.000051( 61) 0 22 H 1 0.000072( 21) 2 0.000005( 42) 3 -0.000127( 62) 0 23 H 1 -0.000075( 22) 2 0.000208( 43) 3 -0.000007( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021638313 RMS 0.005688920 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.70D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.13D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.17D-09 Maximum DWI energy std dev = 0.000000013 at pt 73 Maximum DWI gradient std dev = 0.003689248 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 5.81122 # 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 -1.419085 -0.617533 -0.212656 2 6 0 -1.459022 -0.612263 1.319014 3 6 0 -0.046091 -0.617125 1.909090 4 6 0 0.795151 0.546535 1.372990 5 6 0 0.727612 0.756166 -0.101249 6 6 0 -0.581101 0.538891 -0.786247 7 6 0 -0.518172 0.568066 -2.313741 8 1 0 -0.062740 -0.341986 -2.706935 9 1 0 -1.527191 0.641484 -2.720756 10 1 0 0.057515 1.422880 -2.673142 11 1 0 -1.073552 1.479080 -0.471105 12 8 0 1.976336 -0.405915 -0.890310 13 1 0 2.826608 -0.295169 -0.432027 14 1 0 1.754536 -1.350020 -0.826914 15 1 0 1.295227 1.600135 -0.477727 16 1 0 0.403297 1.500039 1.761987 17 1 0 1.830878 0.513974 1.715602 18 1 0 0.449992 -1.564456 1.675415 19 1 0 -0.081457 -0.547423 2.997728 20 1 0 -2.000821 0.273006 1.669261 21 1 0 -2.014543 -1.481715 1.676827 22 1 0 -1.019704 -1.571399 -0.573413 23 1 0 -2.428768 -0.536808 -0.620784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532200 0.000000 3 C 2.527235 1.531204 0.000000 4 C 2.961785 2.535157 1.532709 0.000000 5 C 2.551032 2.944675 2.554605 1.490599 0.000000 6 C 1.539007 2.555000 2.981183 2.560553 1.493037 7 C 2.575237 3.933864 4.411331 3.913728 2.546072 8 H 2.852546 4.269767 4.624247 4.262772 2.936016 9 H 2.808447 4.230399 5.021278 4.707552 3.458194 10 H 3.521026 4.730645 5.016892 4.205148 2.740104 11 H 2.140555 2.779718 3.333929 2.786105 1.975751 12 O 3.468845 4.089667 3.459980 2.724864 1.879458 13 H 4.263561 4.640400 3.719796 2.844884 2.370760 14 H 3.314471 3.933986 3.356354 3.058908 2.452994 15 H 3.515083 3.963442 3.523106 2.187533 1.084531 16 H 3.421170 2.850663 2.169325 1.101834 2.032284 17 H 3.944711 3.499876 2.199962 1.091409 2.139346 18 H 2.820448 2.162875 1.094595 2.160296 2.935795 19 H 3.478611 2.172549 1.091440 2.145917 3.457976 20 H 2.161733 1.095409 2.161208 2.824899 3.288236 21 H 2.161372 1.092053 2.162467 3.478577 3.960944 22 H 1.095222 2.166616 2.832205 3.401151 2.948492 23 H 1.092037 2.170004 3.476185 3.942387 3.450279 6 7 8 9 10 6 C 0.000000 7 C 1.529068 0.000000 8 H 2.175703 1.090970 0.000000 9 H 2.155908 1.090491 1.764092 0.000000 10 H 2.179366 1.091463 1.769281 1.767524 0.000000 11 H 1.107148 2.129249 3.055643 2.443007 2.476174 12 O 2.728364 3.032717 2.731675 4.089289 3.194504 13 H 3.526132 3.933647 3.677734 5.007112 3.955017 14 H 3.004137 3.324893 2.802339 4.280474 3.738637 15 H 2.177620 2.779304 3.253503 3.730448 2.526499 16 H 2.895918 4.281266 4.856080 4.955693 4.449257 17 H 3.475271 4.664394 4.886439 5.565443 4.819958 18 H 3.398088 4.625836 4.578462 5.301108 5.290384 19 H 3.968399 5.444882 5.708391 6.017035 6.005012 20 H 2.848828 4.260237 4.825501 4.430841 4.941197 21 H 3.493471 4.729203 4.932127 4.907568 5.626040 22 H 2.165871 2.803139 2.641808 3.124976 3.812475 23 H 2.144383 2.781587 3.160390 2.571205 3.772818 11 12 13 14 15 11 H 0.000000 12 O 3.609814 0.000000 13 H 4.284943 0.972239 0.000000 14 H 4.016029 0.971879 1.554987 0.000000 15 H 2.371880 2.158326 2.437087 3.006046 0.000000 16 H 2.677354 3.625161 3.729465 4.080575 2.412857 17 H 3.761493 2.767332 2.501700 3.153520 2.505466 18 H 4.023910 3.202325 3.420629 2.830100 3.919832 19 H 4.138088 4.401292 4.503742 4.317745 4.311155 20 H 2.625949 4.778087 5.295498 4.792474 4.151477 21 H 3.776954 4.865661 5.412199 4.526811 5.009439 22 H 3.052669 3.230330 4.054980 2.794580 3.927683 23 H 2.433684 4.415282 5.264313 4.266595 4.295943 16 17 18 19 20 16 H 0.000000 17 H 1.735645 0.000000 18 H 3.066073 2.495662 0.000000 19 H 2.440111 2.535239 1.750802 0.000000 20 H 2.700739 3.839548 3.063134 2.474244 0.000000 21 H 3.839800 4.332613 2.465924 2.520814 1.754791 22 H 4.112513 4.208822 2.686500 3.831695 3.064965 23 H 4.224563 4.970656 3.823068 4.313190 2.466423 21 22 23 21 H 0.000000 22 H 2.461977 0.000000 23 H 2.518620 1.748738 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4096069 1.8195951 1.2722565 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.7057483140 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.38D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000044 0.000074 0.000037 Rot= 1.000000 0.000005 0.000014 -0.000032 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7022700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 323. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1391 127. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 323. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1510 657. Error on total polarization charges = 0.01072 SCF Done: E(RB3LYP) = -350.920149435 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.77418672D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001247391 -0.000233169 -0.000623434 2 6 0.000920293 -0.000036178 -0.000626038 3 6 0.000895765 -0.000397606 -0.000554295 4 6 0.001325744 -0.000517083 -0.000345625 5 6 0.004544583 -0.003603369 -0.002239709 6 6 0.001251460 -0.000080509 -0.000533147 7 6 0.000400315 -0.000416557 -0.000557127 8 1 -0.000006514 -0.000034629 -0.000104749 9 1 0.000018856 -0.000005770 -0.000010476 10 1 0.000032480 -0.000042608 -0.000076298 11 1 0.000140503 -0.000052265 0.000002782 12 8 -0.010240406 0.004753701 0.005229385 13 1 -0.000422392 0.000546835 -0.000171768 14 1 -0.000645507 0.000346635 0.000870151 15 1 0.000018053 0.000038052 0.000044628 16 1 0.000015812 -0.000063734 -0.000155232 17 1 0.000060486 -0.000077192 0.000129680 18 1 0.000026205 -0.000070075 -0.000025268 19 1 0.000068546 -0.000034607 -0.000044347 20 1 0.000107236 0.000026245 -0.000077284 21 1 0.000043417 0.000022084 -0.000040200 22 1 0.000088880 -0.000044438 -0.000022227 23 1 0.000108795 -0.000023763 -0.000069403 ------------------------------------------------------------------- Cartesian Forces: Max 0.010240406 RMS 0.001721911 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001959( 1) 3 C 2 -0.003104( 2) 1 -0.007938( 23) 4 C 3 -0.002641( 3) 2 -0.018974( 24) 1 0.022159( 44) 0 5 C 4 -0.002197( 4) 3 -0.006374( 25) 2 0.018935( 45) 0 6 C 1 0.001126( 5) 2 0.008613( 26) 3 0.017667( 46) 0 7 C 6 0.000666( 6) 1 -0.000321( 27) 2 -0.001751( 47) 0 8 H 7 0.000072( 7) 6 0.000168( 28) 1 0.000040( 48) 0 9 H 7 -0.000015( 8) 6 0.000032( 29) 1 -0.000009( 49) 0 10 H 7 0.000010( 9) 6 0.000146( 30) 1 0.000114( 50) 0 11 H 6 -0.000073( 10) 1 0.000176( 31) 2 0.000234( 51) 0 12 O 5 -0.013729( 11) 6 -0.006721( 32) 1 -0.012486( 52) 0 13 H 12 -0.000497( 12) 5 -0.000661( 33) 6 -0.000576( 53) 0 14 H 12 -0.000387( 13) 5 -0.001681( 34) 6 -0.000890( 54) 0 15 H 5 0.000016( 14) 6 0.000100( 35) 1 0.000061( 55) 0 16 H 4 -0.000136( 15) 3 0.000133( 36) 2 -0.000146( 56) 0 17 H 4 0.000084( 16) 3 -0.000233( 37) 2 -0.000156( 57) 0 18 H 3 0.000078( 17) 2 -0.000024( 38) 1 -0.000006( 58) 0 19 H 3 -0.000045( 18) 2 0.000140( 39) 1 0.000066( 59) 0 20 H 2 -0.000058( 19) 1 -0.000127( 40) 6 -0.000205( 60) 0 21 H 2 -0.000053( 20) 1 -0.000050( 41) 6 0.000049( 61) 0 22 H 1 0.000074( 21) 2 -0.000008( 42) 3 -0.000135( 62) 0 23 H 1 -0.000079( 22) 2 0.000216( 43) 3 -0.000013( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022158884 RMS 0.005807103 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.84D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.23D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.28D-09 Maximum DWI energy std dev = 0.000000018 at pt 46 Maximum DWI gradient std dev = 0.003423611 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 5.88214 # 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 -1.418092 -0.617719 -0.213145 2 6 0 -1.458297 -0.612287 1.318520 3 6 0 -0.045383 -0.617443 1.908644 4 6 0 0.796197 0.546126 1.372713 5 6 0 0.731208 0.753305 -0.103021 6 6 0 -0.580110 0.538830 -0.786668 7 6 0 -0.517861 0.567738 -2.314181 8 1 0 -0.062807 -0.342305 -2.707919 9 1 0 -1.527021 0.641424 -2.720851 10 1 0 0.057810 1.422481 -2.673865 11 1 0 -1.072221 1.478579 -0.471076 12 8 0 1.970248 -0.403078 -0.887204 13 1 0 2.822858 -0.289999 -0.433531 14 1 0 1.748381 -1.346957 -0.818783 15 1 0 1.295457 1.600563 -0.477343 16 1 0 0.403438 1.499444 1.760526 17 1 0 1.831450 0.513245 1.716822 18 1 0 0.450235 -1.565123 1.675151 19 1 0 -0.080801 -0.547767 2.997302 20 1 0 -1.999811 0.273261 1.668536 21 1 0 -2.014139 -1.481502 1.676449 22 1 0 -1.018850 -1.571818 -0.573603 23 1 0 -2.427732 -0.537046 -0.621443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532203 0.000000 3 C 2.527117 1.531207 0.000000 4 C 2.961851 2.535271 1.532766 0.000000 5 C 2.551730 2.946108 2.555159 1.491623 0.000000 6 C 1.539074 2.555015 2.981209 2.560704 1.494299 7 C 2.574894 3.933624 4.411365 3.914129 2.546338 8 H 2.852463 4.269953 4.624787 4.263656 2.935356 9 H 2.808183 4.230016 5.021177 4.707833 3.459068 10 H 3.520774 4.730539 5.017103 4.205712 2.740529 11 H 2.140239 2.779106 3.333282 2.785680 1.978344 12 O 3.461398 4.082145 3.453330 2.717832 1.867454 13 H 4.259299 4.637007 3.717500 2.840595 2.360661 14 H 3.305319 3.923084 3.344942 3.048454 2.440912 15 H 3.514816 3.962953 3.522831 2.187192 1.084592 16 H 3.419902 2.849707 2.169007 1.101578 2.033953 17 H 3.945045 3.499700 2.199490 1.091440 2.140091 18 H 2.820263 2.162770 1.094648 2.160678 2.935293 19 H 3.478536 2.172548 1.091461 2.145930 3.458923 20 H 2.161705 1.095419 2.161201 2.824823 3.290490 21 H 2.161471 1.092066 2.162524 3.478723 3.962045 22 H 1.095275 2.166551 2.831963 3.401209 2.947939 23 H 1.092056 2.170006 3.476117 3.942542 3.451474 6 7 8 9 10 6 C 0.000000 7 C 1.529054 0.000000 8 H 2.176053 1.091000 0.000000 9 H 2.155975 1.090511 1.764033 0.000000 10 H 2.179287 1.091493 1.769231 1.767470 0.000000 11 H 1.106752 2.129316 3.055815 2.443187 2.476368 12 O 2.720593 3.028107 2.729837 4.084622 3.190962 13 H 3.520207 3.928481 3.674594 5.002083 3.949326 14 H 2.996514 3.322367 2.803312 4.277824 3.737531 15 H 2.177318 2.780076 3.255009 3.730906 2.527487 16 H 2.894537 4.280200 4.855556 4.954353 4.448506 17 H 3.476168 4.665964 4.888611 5.566750 4.821892 18 H 3.398350 4.626129 4.579279 5.301247 5.290908 19 H 3.968430 5.444927 5.708948 6.016893 6.005266 20 H 2.848527 4.259687 4.825377 4.430101 4.940745 21 H 3.493583 4.728991 4.932357 4.907172 5.625950 22 H 2.166269 2.803266 2.642163 3.125276 3.812627 23 H 2.144415 2.780920 3.159774 2.570522 3.772281 11 12 13 14 15 11 H 0.000000 12 O 3.601446 0.000000 13 H 4.277958 0.972394 0.000000 14 H 4.007536 0.972015 1.555661 0.000000 15 H 2.370827 2.153579 2.430863 3.001598 0.000000 16 H 2.675454 3.617314 3.724189 4.069853 2.411220 17 H 3.761658 2.764031 2.500422 3.145878 2.506773 18 H 4.023466 3.197882 3.420792 2.820015 3.920356 19 H 4.137467 4.395125 4.502032 4.306636 4.310750 20 H 2.625101 4.769760 5.290943 4.781297 4.150340 21 H 3.776394 4.859079 5.410012 4.516728 5.009129 22 H 3.052586 3.224748 4.052332 2.787156 3.928012 23 H 2.433673 4.408038 5.259756 4.258499 4.295611 16 17 18 19 20 16 H 0.000000 17 H 1.736005 0.000000 18 H 3.066113 2.495817 0.000000 19 H 2.440322 2.534182 1.750742 0.000000 20 H 2.699554 3.839073 3.063074 2.474329 0.000000 21 H 3.838982 4.332343 2.465793 2.520775 1.754839 22 H 4.111412 4.209245 2.686102 3.831445 3.064928 23 H 4.223339 4.971039 3.822824 4.313179 2.466520 21 22 23 21 H 0.000000 22 H 2.462009 0.000000 23 H 2.518604 1.748711 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4147380 1.8220812 1.2737293 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.9297909618 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.38D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000044 0.000072 0.000035 Rot= 1.000000 0.000004 0.000013 -0.000032 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7013523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1506 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1504 165. Error on total polarization charges = 0.01072 SCF Done: E(RB3LYP) = -350.920432351 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.77512535D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001286860 -0.000240703 -0.000626223 2 6 0.000929733 -0.000024997 -0.000632952 3 6 0.000910226 -0.000415015 -0.000583853 4 6 0.001340940 -0.000522206 -0.000359228 5 6 0.004641824 -0.003678884 -0.002289775 6 6 0.001276590 -0.000074334 -0.000537840 7 6 0.000393865 -0.000421648 -0.000565704 8 1 -0.000007471 -0.000035048 -0.000106459 9 1 0.000017664 -0.000007048 -0.000009809 10 1 0.000030610 -0.000042735 -0.000078564 11 1 0.000142393 -0.000052827 0.000003681 12 8 -0.010427048 0.004857890 0.005356426 13 1 -0.000429150 0.000545950 -0.000177320 14 1 -0.000661503 0.000351356 0.000872628 15 1 0.000019144 0.000036456 0.000046624 16 1 0.000015634 -0.000065416 -0.000156715 17 1 0.000060846 -0.000078159 0.000130793 18 1 0.000023944 -0.000071890 -0.000028790 19 1 0.000071949 -0.000039140 -0.000046589 20 1 0.000109417 0.000028116 -0.000078173 21 1 0.000043151 0.000023695 -0.000040724 22 1 0.000097704 -0.000045999 -0.000019509 23 1 0.000112678 -0.000027414 -0.000071926 ------------------------------------------------------------------- Cartesian Forces: Max 0.010427048 RMS 0.001756307 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001994( 1) 3 C 2 -0.003175( 2) 1 -0.008089( 23) 4 C 3 -0.002703( 3) 2 -0.019327( 24) 1 0.022609( 44) 0 5 C 4 -0.002264( 4) 3 -0.006500( 25) 2 0.019287( 45) 0 6 C 1 0.001155( 5) 2 0.008840( 26) 3 0.017983( 46) 0 7 C 6 0.000677( 6) 1 -0.000365( 27) 2 -0.001745( 47) 0 8 H 7 0.000073( 7) 6 0.000171( 28) 1 0.000042( 48) 0 9 H 7 -0.000015( 8) 6 0.000030( 29) 1 -0.000011( 49) 0 10 H 7 0.000010( 9) 6 0.000151( 30) 1 0.000112( 50) 0 11 H 6 -0.000073( 10) 1 0.000178( 31) 2 0.000239( 51) 0 12 O 5 -0.013991( 11) 6 -0.006815( 32) 1 -0.012740( 52) 0 13 H 12 -0.000506( 12) 5 -0.000658( 33) 6 -0.000575( 53) 0 14 H 12 -0.000388( 13) 5 -0.001711( 34) 6 -0.000885( 54) 0 15 H 5 0.000015( 14) 6 0.000104( 35) 1 0.000059( 55) 0 16 H 4 -0.000138( 15) 3 0.000133( 36) 2 -0.000148( 56) 0 17 H 4 0.000085( 16) 3 -0.000235( 37) 2 -0.000157( 57) 0 18 H 3 0.000080( 17) 2 -0.000032( 38) 1 -0.000003( 58) 0 19 H 3 -0.000048( 18) 2 0.000147( 39) 1 0.000075( 59) 0 20 H 2 -0.000058( 19) 1 -0.000129( 40) 6 -0.000210( 60) 0 21 H 2 -0.000054( 20) 1 -0.000050( 41) 6 0.000047( 61) 0 22 H 1 0.000077( 21) 2 -0.000017( 42) 3 -0.000150( 62) 0 23 H 1 -0.000082( 22) 2 0.000224( 43) 3 -0.000019( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022608785 RMS 0.005919132 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.86D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.24D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.44D-09 Maximum DWI energy std dev = 0.000000015 at pt 36 Maximum DWI gradient std dev = 0.003116950 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 5.95306 # 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 -1.417085 -0.617909 -0.213629 2 6 0 -1.457577 -0.612303 1.318030 3 6 0 -0.044678 -0.617768 1.908185 4 6 0 0.797235 0.545721 1.372432 5 6 0 0.734812 0.750441 -0.104798 6 6 0 -0.579119 0.538776 -0.787085 7 6 0 -0.517560 0.567411 -2.314620 8 1 0 -0.062882 -0.342623 -2.708902 9 1 0 -1.526865 0.641353 -2.720937 10 1 0 0.058083 1.422088 -2.674596 11 1 0 -1.070897 1.478083 -0.471039 12 8 0 1.964162 -0.400237 -0.884083 13 1 0 2.819110 -0.284959 -0.435055 14 1 0 1.742181 -1.343866 -0.810780 15 1 0 1.295692 1.600969 -0.476947 16 1 0 0.403576 1.498843 1.759080 17 1 0 1.832015 0.512522 1.718030 18 1 0 0.450457 -1.565800 1.674863 19 1 0 -0.080129 -0.548140 2.996865 20 1 0 -1.998798 0.273528 1.667813 21 1 0 -2.013744 -1.481278 1.676073 22 1 0 -1.017926 -1.572232 -0.573763 23 1 0 -2.426675 -0.537321 -0.622117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532205 0.000000 3 C 2.526973 1.531207 0.000000 4 C 2.961897 2.535381 1.532826 0.000000 5 C 2.552427 2.947555 2.555719 1.492653 0.000000 6 C 1.539142 2.555030 2.981224 2.560842 1.495571 7 C 2.574546 3.933383 4.411388 3.914525 2.546616 8 H 2.852373 4.270138 4.625313 4.264533 2.934700 9 H 2.807915 4.229623 5.021059 4.708106 3.459953 10 H 3.520520 4.730437 5.017315 4.206281 2.740973 11 H 2.139927 2.778490 3.332630 2.785247 1.980955 12 O 3.453942 4.074625 3.446667 2.710796 1.855437 13 H 4.255024 4.633628 3.715214 2.836374 2.350621 14 H 3.296144 3.912220 3.333594 3.038071 2.428852 15 H 3.514529 3.962449 3.522533 2.186827 1.084656 16 H 3.418629 2.848745 2.168687 1.101320 2.035648 17 H 3.945356 3.499521 2.199021 1.091472 2.140832 18 H 2.820037 2.162655 1.094696 2.161073 2.934795 19 H 3.478447 2.172548 1.091481 2.145946 3.459878 20 H 2.161684 1.095429 2.161198 2.824738 3.292753 21 H 2.161570 1.092079 2.162579 3.478869 3.963160 22 H 1.095334 2.166480 2.831656 3.401206 2.947342 23 H 1.092076 2.170011 3.476034 3.942690 3.452674 6 7 8 9 10 6 C 0.000000 7 C 1.529043 0.000000 8 H 2.176407 1.091032 0.000000 9 H 2.156045 1.090531 1.763973 0.000000 10 H 2.179212 1.091522 1.769185 1.767415 0.000000 11 H 1.106358 2.129389 3.055993 2.443372 2.476569 12 O 2.712828 3.023528 2.728038 4.079978 3.187466 13 H 3.514317 3.923349 3.671456 4.997081 3.943706 14 H 2.988869 3.319781 2.804213 4.275098 3.736375 15 H 2.177006 2.780858 3.256516 3.731379 2.528505 16 H 2.893159 4.279146 4.855043 4.953024 4.447779 17 H 3.477047 4.667524 4.890771 5.568043 4.823827 18 H 3.398596 4.626404 4.580074 5.301357 5.291429 19 H 3.968457 5.444968 5.709493 6.016744 6.005528 20 H 2.848222 4.259132 4.825251 4.429351 4.940290 21 H 3.493696 4.728776 4.932586 4.906762 5.625862 22 H 2.166659 2.803394 2.642511 3.125593 3.812773 23 H 2.144450 2.780237 3.159129 2.569820 3.771734 11 12 13 14 15 11 H 0.000000 12 O 3.593087 0.000000 13 H 4.271038 0.972549 0.000000 14 H 3.999029 0.972154 1.556351 0.000000 15 H 2.369785 2.148822 2.424723 2.997140 0.000000 16 H 2.673561 3.609466 3.719003 4.059192 2.409589 17 H 3.761812 2.760721 2.499221 3.138331 2.508044 18 H 4.023013 3.193438 3.420940 2.810023 3.920859 19 H 4.136854 4.388936 4.500325 4.295597 4.310328 20 H 2.624242 4.761427 5.286417 4.770148 4.149189 21 H 3.775827 4.852503 5.407821 4.506694 5.008804 22 H 3.052504 3.219117 4.049587 2.779662 3.928282 23 H 2.433684 4.400781 5.255182 4.250350 4.295274 16 17 18 19 20 16 H 0.000000 17 H 1.736362 0.000000 18 H 3.066158 2.495994 0.000000 19 H 2.440537 2.533125 1.750668 0.000000 20 H 2.698356 3.838590 3.063009 2.474431 0.000000 21 H 3.838157 4.332074 2.465650 2.520736 1.754889 22 H 4.110270 4.209593 2.685611 3.831137 3.064898 23 H 4.222130 4.971409 3.822535 4.313170 2.466645 21 22 23 21 H 0.000000 22 H 2.462050 0.000000 23 H 2.518580 1.748700 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4198967 1.8245617 1.2752020 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 420.1557939819 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.38D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000045 0.000069 0.000033 Rot= 1.000000 0.000003 0.000012 -0.000031 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7004352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 977 603. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1220 598. Error on total polarization charges = 0.01073 SCF Done: E(RB3LYP) = -350.920720369 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.77557046D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.47D-02 1.07D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 4.95D-03 1.02D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 6.39D-05 1.43D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.26D-07 4.26D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.58D-10 1.71D-06. 37 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.94D-13 4.82D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 1.58D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 369 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001331263 -0.000249252 -0.000631900 2 6 0.000939996 -0.000015017 -0.000640861 3 6 0.000923402 -0.000430169 -0.000609556 4 6 0.001354292 -0.000526376 -0.000372462 5 6 0.004731020 -0.003744305 -0.002334466 6 6 0.001301438 -0.000066198 -0.000541514 7 6 0.000387884 -0.000426793 -0.000573776 8 1 -0.000008665 -0.000035601 -0.000108094 9 1 0.000016492 -0.000008223 -0.000009018 10 1 0.000028886 -0.000042987 -0.000080863 11 1 0.000144174 -0.000053100 0.000004407 12 8 -0.010607072 0.004950509 0.005476083 13 1 -0.000434796 0.000540078 -0.000181972 14 1 -0.000675022 0.000358107 0.000869184 15 1 0.000020162 0.000035095 0.000048688 16 1 0.000015471 -0.000067035 -0.000157763 17 1 0.000060600 -0.000078584 0.000131887 18 1 0.000020633 -0.000074011 -0.000028341 19 1 0.000074861 -0.000042767 -0.000048551 20 1 0.000111625 0.000030008 -0.000079533 21 1 0.000042793 0.000025375 -0.000041216 22 1 0.000103479 -0.000046701 -0.000015416 23 1 0.000117084 -0.000032051 -0.000074946 ------------------------------------------------------------------- Cartesian Forces: Max 0.010607072 RMS 0.001788579 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.002026( 1) 3 C 2 -0.003241( 2) 1 -0.008220( 23) 4 C 3 -0.002770( 3) 2 -0.019659( 24) 1 0.022951( 44) 0 5 C 4 -0.002324( 4) 3 -0.006650( 25) 2 0.019580( 45) 0 6 C 1 0.001187( 5) 2 0.009039( 26) 3 0.018243( 46) 0 7 C 6 0.000687( 6) 1 -0.000409( 27) 2 -0.001739( 47) 0 8 H 7 0.000074( 7) 6 0.000174( 28) 1 0.000044( 48) 0 9 H 7 -0.000014( 8) 6 0.000027( 29) 1 -0.000013( 49) 0 10 H 7 0.000009( 9) 6 0.000157( 30) 1 0.000110( 50) 0 11 H 6 -0.000074( 10) 1 0.000179( 31) 2 0.000243( 51) 0 12 O 5 -0.014232( 11) 6 -0.006950( 32) 1 -0.012985( 52) 0 13 H 12 -0.000513( 12) 5 -0.000649( 33) 6 -0.000567( 53) 0 14 H 12 -0.000390( 13) 5 -0.001734( 34) 6 -0.000871( 54) 0 15 H 5 0.000014( 14) 6 0.000109( 35) 1 0.000057( 55) 0 16 H 4 -0.000140( 15) 3 0.000132( 36) 2 -0.000149( 56) 0 17 H 4 0.000085( 16) 3 -0.000237( 37) 2 -0.000159( 57) 0 18 H 3 0.000080( 17) 2 -0.000039( 38) 1 -0.000008( 58) 0 19 H 3 -0.000050( 18) 2 0.000153( 39) 1 0.000082( 59) 0 20 H 2 -0.000058( 19) 1 -0.000132( 40) 6 -0.000216( 60) 0 21 H 2 -0.000055( 20) 1 -0.000050( 41) 6 0.000045( 61) 0 22 H 1 0.000078( 21) 2 -0.000027( 42) 3 -0.000160( 62) 0 23 H 1 -0.000085( 22) 2 0.000234( 43) 3 -0.000026( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022950563 RMS 0.006016568 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.31D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.54D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.75D-09 Maximum DWI energy std dev = 0.000000030 at pt 65 Maximum DWI gradient std dev = 0.002161577 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 6.02398 # 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 -1.416058 -0.618102 -0.214111 2 6 0 -1.456860 -0.612311 1.317541 3 6 0 -0.043974 -0.618098 1.907716 4 6 0 0.798266 0.545319 1.372145 5 6 0 0.738425 0.747575 -0.106579 6 6 0 -0.578124 0.538730 -0.787496 7 6 0 -0.517268 0.567085 -2.315057 8 1 0 -0.062968 -0.342943 -2.709883 9 1 0 -1.526722 0.641274 -2.721014 10 1 0 0.058337 1.421698 -2.675337 11 1 0 -1.069581 1.477593 -0.470998 12 8 0 1.958072 -0.397391 -0.880943 13 1 0 2.815358 -0.280075 -0.436618 14 1 0 1.735975 -1.340752 -0.802976 15 1 0 1.295928 1.601350 -0.476532 16 1 0 0.403709 1.498235 1.757651 17 1 0 1.832572 0.511810 1.719226 18 1 0 0.450643 -1.566496 1.674605 19 1 0 -0.079447 -0.548529 2.996421 20 1 0 -1.997782 0.273807 1.667088 21 1 0 -2.013360 -1.481043 1.675698 22 1 0 -1.016964 -1.572653 -0.573886 23 1 0 -2.425596 -0.537631 -0.622808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532206 0.000000 3 C 2.526809 1.531204 0.000000 4 C 2.961922 2.535484 1.532888 0.000000 5 C 2.553122 2.949014 2.556286 1.493690 0.000000 6 C 1.539209 2.555045 2.981231 2.560965 1.496852 7 C 2.574193 3.933139 4.411404 3.914915 2.546904 8 H 2.852270 4.270321 4.625829 4.265405 2.934051 9 H 2.807639 4.229218 5.020927 4.708368 3.460848 10 H 3.520264 4.730337 5.017530 4.206856 2.741437 11 H 2.139620 2.777869 3.331977 2.784808 1.983585 12 O 3.446467 4.067098 3.439989 2.703749 1.843402 13 H 4.250723 4.630259 3.712943 2.832236 2.340650 14 H 3.286989 3.901462 3.322393 3.027823 2.416854 15 H 3.514214 3.961923 3.522205 2.186429 1.084715 16 H 3.417349 2.847774 2.168364 1.101062 2.037370 17 H 3.945641 3.499337 2.198555 1.091502 2.141566 18 H 2.819800 2.162529 1.094735 2.161501 2.934342 19 H 3.478344 2.172549 1.091502 2.145963 3.460839 20 H 2.161669 1.095438 2.161194 2.824640 3.295023 21 H 2.161669 1.092091 2.162634 3.479012 3.964287 22 H 1.095392 2.166394 2.831296 3.401162 2.946732 23 H 1.092097 2.170018 3.475938 3.942828 3.453878 6 7 8 9 10 6 C 0.000000 7 C 1.529036 0.000000 8 H 2.176764 1.091067 0.000000 9 H 2.156118 1.090551 1.763911 0.000000 10 H 2.179141 1.091552 1.769142 1.767360 0.000000 11 H 1.105968 2.129467 3.056179 2.443560 2.476779 12 O 2.705059 3.018975 2.726278 4.075350 3.184011 13 H 3.508457 3.918240 3.668303 4.992094 3.938153 14 H 2.981232 3.317128 2.805016 4.272293 3.735148 15 H 2.176679 2.781647 3.258026 3.731863 2.529555 16 H 2.891785 4.278106 4.854543 4.951706 4.447080 17 H 3.477907 4.669073 4.892922 5.569322 4.825763 18 H 3.398865 4.626708 4.580897 5.301480 5.291994 19 H 3.968480 5.445005 5.710030 6.016585 6.005798 20 H 2.847911 4.258570 4.825118 4.428586 4.939831 21 H 3.493810 4.728556 4.932810 4.906335 5.625774 22 H 2.167060 2.803543 2.642873 3.125938 3.812939 23 H 2.144488 2.779536 3.158448 2.569097 3.771176 11 12 13 14 15 11 H 0.000000 12 O 3.584732 0.000000 13 H 4.264191 0.972690 0.000000 14 H 3.990541 0.972284 1.557023 0.000000 15 H 2.368751 2.144050 2.418681 2.992686 0.000000 16 H 2.671682 3.601614 3.713927 4.048652 2.407958 17 H 3.761955 2.757404 2.498122 3.130945 2.509270 18 H 4.022583 3.189040 3.421114 2.800258 3.921370 19 H 4.136245 4.382725 4.498635 4.284716 4.309876 20 H 2.623370 4.753078 5.281920 4.759092 4.148012 21 H 3.775255 4.845925 5.405619 4.496778 5.008455 22 H 3.052435 3.213467 4.046763 2.772171 3.928517 23 H 2.433711 4.393501 5.250580 4.242185 4.294925 16 17 18 19 20 16 H 0.000000 17 H 1.736709 0.000000 18 H 3.066215 2.496211 0.000000 19 H 2.440744 2.532066 1.750557 0.000000 20 H 2.697144 3.838095 3.062933 2.474544 0.000000 21 H 3.837321 4.331806 2.465484 2.520696 1.754941 22 H 4.109104 4.209894 2.685074 3.830778 3.064863 23 H 4.220936 4.971764 3.822227 4.313159 2.466795 21 22 23 21 H 0.000000 22 H 2.462077 0.000000 23 H 2.518549 1.748687 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4250866 1.8270342 1.2766751 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 420.3839034260 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.38D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000045 0.000066 0.000030 Rot= 1.000000 0.000003 0.000012 -0.000031 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6976875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 684. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1481 1417. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 669. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1285 302. Error on total polarization charges = 0.01074 SCF Done: E(RB3LYP) = -350.921012911 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.77558384D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001375827 -0.000257693 -0.000638599 2 6 0.000950534 -0.000005411 -0.000649538 3 6 0.000932622 -0.000440481 -0.000626370 4 6 0.001365330 -0.000531447 -0.000385392 5 6 0.004806045 -0.003803273 -0.002369659 6 6 0.001325811 -0.000057639 -0.000545139 7 6 0.000382532 -0.000431906 -0.000581248 8 1 -0.000010192 -0.000035957 -0.000109524 9 1 0.000015302 -0.000009288 -0.000008073 10 1 0.000027396 -0.000043424 -0.000083274 11 1 0.000146343 -0.000053997 0.000004964 12 8 -0.010780207 0.005037233 0.005579740 13 1 -0.000428280 0.000534407 -0.000180009 14 1 -0.000689202 0.000354429 0.000855906 15 1 0.000024442 0.000038022 0.000048525 16 1 0.000014842 -0.000068431 -0.000158782 17 1 0.000061195 -0.000078923 0.000132946 18 1 0.000017962 -0.000077716 -0.000024329 19 1 0.000076368 -0.000043831 -0.000049956 20 1 0.000113748 0.000031999 -0.000081199 21 1 0.000042334 0.000027049 -0.000041796 22 1 0.000107593 -0.000047421 -0.000011284 23 1 0.000121656 -0.000036298 -0.000077908 ------------------------------------------------------------------- Cartesian Forces: Max 0.010780207 RMS 0.001818160 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.002050( 1) 3 C 2 -0.003298( 2) 1 -0.008330( 23) 4 C 3 -0.002837( 3) 2 -0.019948( 24) 1 0.023148( 44) 0 5 C 4 -0.002372( 4) 3 -0.006812( 25) 2 0.019794( 45) 0 6 C 1 0.001217( 5) 2 0.009194( 26) 3 0.018421( 46) 0 7 C 6 0.000697( 6) 1 -0.000453( 27) 2 -0.001733( 47) 0 8 H 7 0.000074( 7) 6 0.000177( 28) 1 0.000047( 48) 0 9 H 7 -0.000013( 8) 6 0.000025( 29) 1 -0.000016( 49) 0 10 H 7 0.000009( 9) 6 0.000162( 30) 1 0.000109( 50) 0 11 H 6 -0.000075( 10) 1 0.000181( 31) 2 0.000247( 51) 0 12 O 5 -0.014443( 11) 6 -0.007117( 32) 1 -0.013192( 52) 0 13 H 12 -0.000506( 12) 5 -0.000641( 33) 6 -0.000562( 53) 0 14 H 12 -0.000380( 13) 5 -0.001750( 34) 6 -0.000848( 54) 0 15 H 5 0.000019( 14) 6 0.000114( 35) 1 0.000057( 55) 0 16 H 4 -0.000141( 15) 3 0.000131( 36) 2 -0.000150( 56) 0 17 H 4 0.000085( 16) 3 -0.000238( 37) 2 -0.000160( 57) 0 18 H 3 0.000080( 17) 2 -0.000041( 38) 1 -0.000019( 58) 0 19 H 3 -0.000051( 18) 2 0.000156( 39) 1 0.000084( 59) 0 20 H 2 -0.000058( 19) 1 -0.000136( 40) 6 -0.000222( 60) 0 21 H 2 -0.000057( 20) 1 -0.000051( 41) 6 0.000042( 61) 0 22 H 1 0.000079( 21) 2 -0.000036( 42) 3 -0.000167( 62) 0 23 H 1 -0.000089( 22) 2 0.000244( 43) 3 -0.000033( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023148238 RMS 0.006091732 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.26D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.17D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.49D-09 Maximum DWI energy std dev = 0.000000018 at pt 21 Maximum DWI gradient std dev = 0.001544134 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 6.09490 # 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 -1.415013 -0.618298 -0.214590 2 6 0 -1.456145 -0.612312 1.317052 3 6 0 -0.043274 -0.618430 1.907245 4 6 0 0.799291 0.544919 1.371852 5 6 0 0.742045 0.744708 -0.108362 6 6 0 -0.577123 0.538689 -0.787906 7 6 0 -0.516984 0.566760 -2.315495 8 1 0 -0.063066 -0.343263 -2.710866 9 1 0 -1.526592 0.641187 -2.721081 10 1 0 0.058575 1.421309 -2.676089 11 1 0 -1.068265 1.477105 -0.470951 12 8 0 1.951975 -0.394540 -0.877787 13 1 0 2.811620 -0.275324 -0.438179 14 1 0 1.729752 -1.337649 -0.795418 15 1 0 1.296180 1.601723 -0.476112 16 1 0 0.403836 1.497621 1.756230 17 1 0 1.833123 0.511103 1.720416 18 1 0 0.450806 -1.567211 1.674390 19 1 0 -0.078768 -0.548911 2.995973 20 1 0 -1.996760 0.274101 1.666357 21 1 0 -2.012985 -1.480795 1.675322 22 1 0 -1.015978 -1.573083 -0.573977 23 1 0 -2.424493 -0.537969 -0.623513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532206 0.000000 3 C 2.526629 1.531198 0.000000 4 C 2.961928 2.535582 1.532952 0.000000 5 C 2.553815 2.950482 2.556862 1.494733 0.000000 6 C 1.539276 2.555060 2.981234 2.561076 1.498142 7 C 2.573833 3.932891 4.411418 3.915301 2.547205 8 H 2.852156 4.270500 4.626343 4.266276 2.933413 9 H 2.807356 4.228799 5.020783 4.708620 3.461753 10 H 3.520005 4.730239 5.017754 4.207439 2.741923 11 H 2.139314 2.777241 3.331319 2.784360 1.986227 12 O 3.438969 4.059559 3.433300 2.696690 1.831347 13 H 4.246416 4.626901 3.710681 2.828158 2.330748 14 H 3.277861 3.890833 3.311387 3.017760 2.404958 15 H 3.513894 3.961398 3.521875 2.186025 1.084795 16 H 3.416058 2.846791 2.168037 1.100805 2.039109 17 H 3.945907 3.499149 2.198094 1.091535 2.142300 18 H 2.819569 2.162403 1.094771 2.161958 2.933939 19 H 3.478230 2.172548 1.091523 2.145977 3.461803 20 H 2.161658 1.095448 2.161190 2.824531 3.297294 21 H 2.161768 1.092104 2.162688 3.479153 3.965424 22 H 1.095447 2.166291 2.830897 3.401086 2.946116 23 H 1.092117 2.170027 3.475832 3.942957 3.455084 6 7 8 9 10 6 C 0.000000 7 C 1.529030 0.000000 8 H 2.177124 1.091101 0.000000 9 H 2.156192 1.090572 1.763846 0.000000 10 H 2.179074 1.091581 1.769102 1.767305 0.000000 11 H 1.105579 2.129549 3.056367 2.443749 2.476997 12 O 2.697282 3.014442 2.724554 4.070735 3.180591 13 H 3.502642 3.913186 3.665179 4.987155 3.932691 14 H 2.973613 3.314397 2.805697 4.269396 3.733845 15 H 2.176355 2.782452 3.259547 3.732366 2.530635 16 H 2.890408 4.277073 4.854049 4.950388 4.446401 17 H 3.478753 4.670618 4.895072 5.570592 4.827706 18 H 3.399171 4.627055 4.581767 5.301632 5.292615 19 H 3.968497 5.445038 5.710564 6.016414 6.006073 20 H 2.847592 4.257996 4.824975 4.427801 4.939365 21 H 3.493925 4.728332 4.933032 4.905890 5.625687 22 H 2.167474 2.803714 2.643254 3.126304 3.813126 23 H 2.144526 2.778816 3.157734 2.568351 3.770606 11 12 13 14 15 11 H 0.000000 12 O 3.576369 0.000000 13 H 4.257415 0.972860 0.000000 14 H 3.982087 0.972431 1.557752 0.000000 15 H 2.367733 2.139269 2.412737 2.988284 0.000000 16 H 2.669801 3.593752 3.708933 4.038281 2.406338 17 H 3.762087 2.754083 2.497089 3.123778 2.510476 18 H 4.022180 3.184694 3.421310 2.790762 3.921920 19 H 4.135626 4.376501 4.496953 4.274049 4.309417 20 H 2.622481 4.744708 5.277448 4.748153 4.146831 21 H 3.774673 4.839341 5.403412 4.486995 5.008109 22 H 3.052375 3.207805 4.043900 2.764688 3.928746 23 H 2.433753 4.386194 5.245970 4.234004 4.294580 16 17 18 19 20 16 H 0.000000 17 H 1.737055 0.000000 18 H 3.066284 2.496459 0.000000 19 H 2.440934 2.531008 1.750418 0.000000 20 H 2.695911 3.837590 3.062854 2.474656 0.000000 21 H 3.836474 4.331540 2.465306 2.520659 1.754994 22 H 4.107914 4.210160 2.684520 3.830383 3.064819 23 H 4.219745 4.972107 3.821917 4.313146 2.466965 21 22 23 21 H 0.000000 22 H 2.462090 0.000000 23 H 2.518512 1.748665 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4303082 1.8294968 1.2781477 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 420.6136231899 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.38D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000046 0.000064 0.000028 Rot= 1.000000 0.000002 0.000011 -0.000029 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6949452. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 320. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1488 167. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 320. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1283 302. Error on total polarization charges = 0.01074 SCF Done: E(RB3LYP) = -350.921309254 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.77520245D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001419664 -0.000264557 -0.000646810 2 6 0.000961216 0.000003692 -0.000658738 3 6 0.000939470 -0.000447759 -0.000635513 4 6 0.001374232 -0.000535198 -0.000398378 5 6 0.004873788 -0.003844010 -0.002402581 6 6 0.001351251 -0.000049498 -0.000547029 7 6 0.000377427 -0.000436117 -0.000588403 8 1 -0.000012040 -0.000037005 -0.000111062 9 1 0.000014217 -0.000010181 -0.000007033 10 1 0.000026001 -0.000043893 -0.000085698 11 1 0.000146930 -0.000053498 0.000005549 12 8 -0.010915620 0.005101204 0.005684203 13 1 -0.000445224 0.000519159 -0.000190229 14 1 -0.000695477 0.000366456 0.000834496 15 1 0.000022659 0.000031605 0.000052909 16 1 0.000014850 -0.000070380 -0.000158968 17 1 0.000060717 -0.000078518 0.000133212 18 1 0.000014949 -0.000081056 -0.000016474 19 1 0.000076901 -0.000043380 -0.000050809 20 1 0.000115929 0.000033795 -0.000083040 21 1 0.000041829 0.000028836 -0.000042432 22 1 0.000110549 -0.000049714 -0.000006560 23 1 0.000125783 -0.000039984 -0.000080612 ------------------------------------------------------------------- Cartesian Forces: Max 0.010915620 RMS 0.001842674 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.002070( 1) 3 C 2 -0.003343( 2) 1 -0.008404( 23) 4 C 3 -0.002913( 3) 2 -0.020193( 24) 1 0.023182( 44) 0 5 C 4 -0.002414( 4) 3 -0.007005( 25) 2 0.019916( 45) 0 6 C 1 0.001255( 5) 2 0.009309( 26) 3 0.018497( 46) 0 7 C 6 0.000706( 6) 1 -0.000495( 27) 2 -0.001726( 47) 0 8 H 7 0.000075( 7) 6 0.000179( 28) 1 0.000052( 48) 0 9 H 7 -0.000013( 8) 6 0.000022( 29) 1 -0.000017( 49) 0 10 H 7 0.000008( 9) 6 0.000168( 30) 1 0.000108( 50) 0 11 H 6 -0.000074( 10) 1 0.000182( 31) 2 0.000249( 51) 0 12 O 5 -0.014621( 11) 6 -0.007314( 32) 1 -0.013355( 52) 0 13 H 12 -0.000524( 12) 5 -0.000623( 33) 6 -0.000540( 53) 0 14 H 12 -0.000384( 13) 5 -0.001753( 34) 6 -0.000807( 54) 0 15 H 5 0.000011( 14) 6 0.000119( 35) 1 0.000052( 55) 0 16 H 4 -0.000143( 15) 3 0.000129( 36) 2 -0.000150( 56) 0 17 H 4 0.000085( 16) 3 -0.000238( 37) 2 -0.000161( 57) 0 18 H 3 0.000079( 17) 2 -0.000041( 38) 1 -0.000037( 58) 0 19 H 3 -0.000052( 18) 2 0.000158( 39) 1 0.000083( 59) 0 20 H 2 -0.000058( 19) 1 -0.000140( 40) 6 -0.000227( 60) 0 21 H 2 -0.000058( 20) 1 -0.000051( 41) 6 0.000039( 61) 0 22 H 1 0.000080( 21) 2 -0.000048( 42) 3 -0.000171( 62) 0 23 H 1 -0.000092( 22) 2 0.000252( 43) 3 -0.000039( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023182278 RMS 0.006141723 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.88D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.59D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.59D-09 Maximum DWI energy std dev = 0.000000045 at pt 47 Maximum DWI gradient std dev = 0.002884302 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 6.16582 # 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 -1.413948 -0.618496 -0.215071 2 6 0 -1.455429 -0.612307 1.316560 3 6 0 -0.042578 -0.618763 1.906775 4 6 0 0.800311 0.544519 1.371553 5 6 0 0.745670 0.741842 -0.110147 6 6 0 -0.576114 0.538656 -0.788313 7 6 0 -0.516706 0.566436 -2.315933 8 1 0 -0.063182 -0.343589 -2.711851 9 1 0 -1.526472 0.641095 -2.721138 10 1 0 0.058800 1.420919 -2.676856 11 1 0 -1.066957 1.476620 -0.470902 12 8 0 1.945865 -0.391683 -0.874612 13 1 0 2.807866 -0.270754 -0.439765 14 1 0 1.723521 -1.334536 -0.788167 15 1 0 1.296437 1.602067 -0.475672 16 1 0 0.403960 1.496998 1.754824 17 1 0 1.833668 0.510409 1.721593 18 1 0 0.450945 -1.567951 1.674257 19 1 0 -0.078098 -0.549273 2.995526 20 1 0 -1.995730 0.274407 1.665617 21 1 0 -2.012619 -1.480535 1.674944 22 1 0 -1.014978 -1.573532 -0.574027 23 1 0 -2.423365 -0.538333 -0.624235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532206 0.000000 3 C 2.526438 1.531190 0.000000 4 C 2.961912 2.535672 1.533020 0.000000 5 C 2.554502 2.951957 2.557450 1.495779 0.000000 6 C 1.539341 2.555073 2.981237 2.561172 1.499436 7 C 2.573466 3.932638 4.411435 3.915682 2.547519 8 H 2.852026 4.270674 4.626862 4.267147 2.932791 9 H 2.807063 4.228364 5.020633 4.708860 3.462666 10 H 3.519742 4.730145 5.017993 4.208032 2.742432 11 H 2.139010 2.776607 3.330665 2.783908 1.988884 12 O 3.431440 4.052001 3.426599 2.689614 1.819272 13 H 4.242066 4.623529 3.708422 2.824150 2.320916 14 H 3.268771 3.880363 3.300629 3.007916 2.393167 15 H 3.513545 3.960848 3.521520 2.185587 1.084869 16 H 3.414761 2.845798 2.167701 1.100548 2.040868 17 H 3.946150 3.498957 2.197639 1.091566 2.143028 18 H 2.819370 2.162282 1.094800 2.162456 2.933616 19 H 3.478106 2.172542 1.091544 2.145989 3.462769 20 H 2.161651 1.095457 2.161183 2.824408 3.299561 21 H 2.161869 1.092117 2.162743 3.479291 3.966568 22 H 1.095500 2.166165 2.830464 3.400985 2.945509 23 H 1.092138 2.170036 3.475720 3.943073 3.456287 6 7 8 9 10 6 C 0.000000 7 C 1.529027 0.000000 8 H 2.177488 1.091137 0.000000 9 H 2.156266 1.090592 1.763776 0.000000 10 H 2.179014 1.091611 1.769065 1.767250 0.000000 11 H 1.105194 2.129636 3.056563 2.443935 2.477229 12 O 2.689490 3.009926 2.722872 4.066130 3.177204 13 H 3.496849 3.908155 3.662048 4.982230 3.927302 14 H 2.966003 3.311553 2.806215 4.266374 3.732423 15 H 2.176014 2.783268 3.261079 3.732880 2.531752 16 H 2.889033 4.276053 4.853572 4.949078 4.445752 17 H 3.479580 4.672153 4.897221 5.571847 4.829652 18 H 3.399543 4.627480 4.582721 5.301844 5.293326 19 H 3.968506 5.445069 5.711101 6.016228 6.006356 20 H 2.847263 4.257409 4.824819 4.426994 4.938891 21 H 3.494039 4.728101 4.933247 4.905424 5.625600 22 H 2.167915 2.803921 2.643666 3.126705 3.813349 23 H 2.144566 2.778076 3.156982 2.567581 3.770022 11 12 13 14 15 11 H 0.000000 12 O 3.568001 0.000000 13 H 4.250710 0.973016 0.000000 14 H 3.973666 0.972565 1.558467 0.000000 15 H 2.366725 2.134467 2.406900 2.983906 0.000000 16 H 2.667933 3.585877 3.704043 4.028105 2.404718 17 H 3.762210 2.750752 2.496147 3.116865 2.511635 18 H 4.021833 3.180429 3.421533 2.781630 3.922508 19 H 4.134997 4.370266 4.495285 4.263660 4.308924 20 H 2.621573 4.736307 5.272985 4.737360 4.145619 21 H 3.774082 4.832746 5.401170 4.477385 5.007738 22 H 3.052338 3.202142 4.040964 2.757236 3.928962 23 H 2.433802 4.378855 5.241318 4.225811 4.294218 16 17 18 19 20 16 H 0.000000 17 H 1.737391 0.000000 18 H 3.066367 2.496746 0.000000 19 H 2.441095 2.529956 1.750240 0.000000 20 H 2.694661 3.837071 3.062772 2.474757 0.000000 21 H 3.835614 4.331276 2.465114 2.520626 1.755048 22 H 4.106712 4.210399 2.683978 3.829955 3.064761 23 H 4.218561 4.972434 3.821627 4.313127 2.467151 21 22 23 21 H 0.000000 22 H 2.462074 0.000000 23 H 2.518468 1.748632 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4355676 1.8319476 1.2796210 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 420.8454967650 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.38D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000047 0.000060 0.000024 Rot= 1.000000 0.000002 0.000010 -0.000028 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6922083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1080 853. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 1487 155. Error on total polarization charges = 0.01075 SCF Done: E(RB3LYP) = -350.921608687 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.77442686D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001460590 -0.000270938 -0.000654697 2 6 0.000971877 0.000012629 -0.000668105 3 6 0.000943237 -0.000450843 -0.000634840 4 6 0.001380709 -0.000540128 -0.000410758 5 6 0.004922149 -0.003876838 -0.002423772 6 6 0.001375513 -0.000041869 -0.000548886 7 6 0.000372725 -0.000439799 -0.000595073 8 1 -0.000014561 -0.000037779 -0.000112613 9 1 0.000013102 -0.000010794 -0.000005807 10 1 0.000024884 -0.000044557 -0.000088178 11 1 0.000147712 -0.000053595 0.000005913 12 8 -0.011034640 0.005158688 0.005766271 13 1 -0.000449807 0.000504271 -0.000193624 14 1 -0.000705726 0.000366876 0.000811600 15 1 0.000023970 0.000029356 0.000055058 16 1 0.000014665 -0.000071805 -0.000158946 17 1 0.000060874 -0.000078173 0.000132989 18 1 0.000014412 -0.000085172 -0.000011243 19 1 0.000076042 -0.000040561 -0.000050953 20 1 0.000117935 0.000035599 -0.000084952 21 1 0.000041219 0.000030592 -0.000043186 22 1 0.000113367 -0.000052166 -0.000003164 23 1 0.000129751 -0.000042993 -0.000083035 ------------------------------------------------------------------- Cartesian Forces: Max 0.011034640 RMS 0.001863111 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.002085( 1) 3 C 2 -0.003381( 2) 1 -0.008465( 23) 4 C 3 -0.002986( 3) 2 -0.020406( 24) 1 0.023134( 44) 0 5 C 4 -0.002447( 4) 3 -0.007196( 25) 2 0.019989( 45) 0 6 C 1 0.001289( 5) 2 0.009400( 26) 3 0.018540( 46) 0 7 C 6 0.000715( 6) 1 -0.000536( 27) 2 -0.001716( 47) 0 8 H 7 0.000076( 7) 6 0.000182( 28) 1 0.000057( 48) 0 9 H 7 -0.000012( 8) 6 0.000018( 29) 1 -0.000018( 49) 0 10 H 7 0.000008( 9) 6 0.000174( 30) 1 0.000108( 50) 0 11 H 6 -0.000074( 10) 1 0.000183( 31) 2 0.000251( 51) 0 12 O 5 -0.014765( 11) 6 -0.007522( 32) 1 -0.013500( 52) 0 13 H 12 -0.000528( 12) 5 -0.000606( 33) 6 -0.000520( 53) 0 14 H 12 -0.000376( 13) 5 -0.001759( 34) 6 -0.000768( 54) 0 15 H 5 0.000010( 14) 6 0.000124( 35) 1 0.000049( 55) 0 16 H 4 -0.000144( 15) 3 0.000127( 36) 2 -0.000149( 56) 0 17 H 4 0.000085( 16) 3 -0.000237( 37) 2 -0.000161( 57) 0 18 H 3 0.000081( 17) 2 -0.000039( 38) 1 -0.000049( 58) 0 19 H 3 -0.000052( 18) 2 0.000156( 39) 1 0.000078( 59) 0 20 H 2 -0.000058( 19) 1 -0.000144( 40) 6 -0.000232( 60) 0 21 H 2 -0.000059( 20) 1 -0.000052( 41) 6 0.000037( 61) 0 22 H 1 0.000082( 21) 2 -0.000056( 42) 3 -0.000175( 62) 0 23 H 1 -0.000096( 22) 2 0.000260( 43) 3 -0.000044( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023134351 RMS 0.006178483 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.84D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.56D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.55D-09 Maximum DWI energy std dev = 0.000000044 at pt 71 Maximum DWI gradient std dev = 0.002641165 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 6.23674 # 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 -1.412861 -0.618698 -0.215555 2 6 0 -1.454711 -0.612294 1.316066 3 6 0 -0.041884 -0.619095 1.906310 4 6 0 0.801327 0.544120 1.371248 5 6 0 0.749297 0.738978 -0.111930 6 6 0 -0.575096 0.538627 -0.788718 7 6 0 -0.516434 0.566112 -2.316372 8 1 0 -0.063319 -0.343921 -2.712842 9 1 0 -1.526364 0.641000 -2.721182 10 1 0 0.059015 1.420526 -2.677639 11 1 0 -1.065653 1.476138 -0.470851 12 8 0 1.939744 -0.388823 -0.871420 13 1 0 2.804106 -0.266359 -0.441367 14 1 0 1.717257 -1.331423 -0.781173 15 1 0 1.296702 1.602390 -0.475217 16 1 0 0.404084 1.496368 1.753431 17 1 0 1.834210 0.509723 1.722756 18 1 0 0.451072 -1.568707 1.674175 19 1 0 -0.077440 -0.549609 2.995082 20 1 0 -1.994691 0.274727 1.664865 21 1 0 -2.012261 -1.480261 1.674562 22 1 0 -1.013964 -1.573997 -0.574048 23 1 0 -2.422214 -0.538717 -0.624970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532205 0.000000 3 C 2.526240 1.531181 0.000000 4 C 2.961877 2.535754 1.533090 0.000000 5 C 2.555181 2.953432 2.558051 1.496827 0.000000 6 C 1.539405 2.555084 2.981244 2.561254 1.500734 7 C 2.573090 3.932380 4.411458 3.916059 2.547847 8 H 2.851878 4.270842 4.627391 4.268023 2.932194 9 H 2.806758 4.227913 5.020479 4.709088 3.463586 10 H 3.519476 4.730053 5.018249 4.208634 2.742966 11 H 2.138707 2.775966 3.330015 2.783451 1.991550 12 O 3.423881 4.044423 3.419892 2.682524 1.807187 13 H 4.237682 4.620147 3.706167 2.820208 2.311162 14 H 3.259684 3.870005 3.290069 2.998250 2.381469 15 H 3.513173 3.960277 3.521147 2.185123 1.084947 16 H 3.413458 2.844795 2.167358 1.100292 2.042641 17 H 3.946372 3.498759 2.197191 1.091599 2.143750 18 H 2.819192 2.162169 1.094832 2.162980 2.933346 19 H 3.477975 2.172533 1.091566 2.145999 3.463737 20 H 2.161646 1.095466 2.161173 2.824270 3.301817 21 H 2.161970 1.092130 2.162800 3.479425 3.967717 22 H 1.095551 2.166024 2.830010 3.400864 2.944911 23 H 1.092159 2.170045 3.475603 3.943176 3.457484 6 7 8 9 10 6 C 0.000000 7 C 1.529028 0.000000 8 H 2.177857 1.091174 0.000000 9 H 2.156341 1.090613 1.763700 0.000000 10 H 2.178959 1.091640 1.769033 1.767196 0.000000 11 H 1.104813 2.129727 3.056765 2.444115 2.477475 12 O 2.681684 3.005428 2.721234 4.061534 3.173848 13 H 3.491084 3.903158 3.658926 4.977331 3.921992 14 H 2.958383 3.308603 2.806592 4.263234 3.730895 15 H 2.175661 2.784095 3.262629 3.733407 2.532904 16 H 2.887660 4.275047 4.853115 4.947771 4.445132 17 H 3.480387 4.673678 4.899373 5.573084 4.831599 18 H 3.399959 4.627957 4.583734 5.302096 5.294101 19 H 3.968508 5.445098 5.711646 6.016029 6.006647 20 H 2.846921 4.256806 4.824649 4.426160 4.938410 21 H 3.494152 4.727864 4.933453 4.904938 5.625513 22 H 2.168380 2.804157 2.644098 3.127131 3.813600 23 H 2.144604 2.777316 3.156190 2.566785 3.769426 11 12 13 14 15 11 H 0.000000 12 O 3.559627 0.000000 13 H 4.244078 0.973172 0.000000 14 H 3.965260 0.972698 1.559189 0.000000 15 H 2.365730 2.129650 2.401174 2.979553 0.000000 16 H 2.666076 3.577994 3.699250 4.018090 2.403098 17 H 3.762323 2.747412 2.495282 3.110170 2.512752 18 H 4.021526 3.176212 3.421753 2.772771 3.923115 19 H 4.134357 4.364026 4.493631 4.253501 4.308403 20 H 2.620645 4.727877 5.268533 4.726667 4.144382 21 H 3.773481 4.826138 5.398899 4.467896 5.007347 22 H 3.052319 3.196477 4.037967 2.749784 3.929171 23 H 2.433855 4.371485 5.236631 4.217582 4.293844 16 17 18 19 20 16 H 0.000000 17 H 1.737719 0.000000 18 H 3.066460 2.497059 0.000000 19 H 2.441225 2.528913 1.750052 0.000000 20 H 2.693393 3.836542 3.062694 2.474845 0.000000 21 H 3.834744 4.331016 2.464921 2.520599 1.755103 22 H 4.105504 4.210617 2.683443 3.829509 3.064692 23 H 4.217383 4.972744 3.821350 4.313103 2.467349 21 22 23 21 H 0.000000 22 H 2.462038 0.000000 23 H 2.518415 1.748590 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4408640 1.8343865 1.2810950 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 421.0793929572 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.39D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000048 0.000057 0.000021 Rot= 1.000000 0.000002 0.000009 -0.000026 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6922083. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 502. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1473 205. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 502. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1355 1022. Error on total polarization charges = 0.01076 SCF Done: E(RB3LYP) = -350.921910438 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.77324987D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001498467 -0.000276919 -0.000662849 2 6 0.000982500 0.000021023 -0.000677467 3 6 0.000946037 -0.000452027 -0.000629135 4 6 0.001384223 -0.000543947 -0.000421800 5 6 0.004952252 -0.003895394 -0.002434837 6 6 0.001398265 -0.000034750 -0.000550190 7 6 0.000368040 -0.000442484 -0.000601339 8 1 -0.000017581 -0.000038657 -0.000114197 9 1 0.000011965 -0.000010979 -0.000004403 10 1 0.000024056 -0.000045364 -0.000090664 11 1 0.000148150 -0.000053615 0.000006110 12 8 -0.011127114 0.005197837 0.005831866 13 1 -0.000453394 0.000487708 -0.000196522 14 1 -0.000714528 0.000366158 0.000786325 15 1 0.000025096 0.000027145 0.000057201 16 1 0.000014765 -0.000072961 -0.000158414 17 1 0.000061124 -0.000077748 0.000132102 18 1 0.000013304 -0.000087335 -0.000004226 19 1 0.000074900 -0.000037451 -0.000050738 20 1 0.000119816 0.000037305 -0.000086938 21 1 0.000040590 0.000032309 -0.000043994 22 1 0.000115641 -0.000054375 -0.000000695 23 1 0.000133424 -0.000045482 -0.000085196 ------------------------------------------------------------------- Cartesian Forces: Max 0.011127114 RMS 0.001878322 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.002098( 1) 3 C 2 -0.003410( 2) 1 -0.008504( 23) 4 C 3 -0.003058( 3) 2 -0.020581( 24) 1 0.023003( 44) 0 5 C 4 -0.002474( 4) 3 -0.007390( 25) 2 0.020008( 45) 0 6 C 1 0.001321( 5) 2 0.009471( 26) 3 0.018542( 46) 0 7 C 6 0.000724( 6) 1 -0.000575( 27) 2 -0.001701( 47) 0 8 H 7 0.000076( 7) 6 0.000185( 28) 1 0.000063( 48) 0 9 H 7 -0.000012( 8) 6 0.000015( 29) 1 -0.000019( 49) 0 10 H 7 0.000007( 9) 6 0.000179( 30) 1 0.000108( 50) 0 11 H 6 -0.000074( 10) 1 0.000183( 31) 2 0.000251( 51) 0 12 O 5 -0.014868( 11) 6 -0.007739( 32) 1 -0.013625( 52) 0 13 H 12 -0.000531( 12) 5 -0.000587( 33) 6 -0.000499( 53) 0 14 H 12 -0.000367( 13) 5 -0.001760( 34) 6 -0.000727( 54) 0 15 H 5 0.000008( 14) 6 0.000128( 35) 1 0.000046( 55) 0 16 H 4 -0.000145( 15) 3 0.000126( 36) 2 -0.000148( 56) 0 17 H 4 0.000085( 16) 3 -0.000236( 37) 2 -0.000160( 57) 0 18 H 3 0.000080( 17) 2 -0.000035( 38) 1 -0.000063( 58) 0 19 H 3 -0.000052( 18) 2 0.000153( 39) 1 0.000072( 59) 0 20 H 2 -0.000058( 19) 1 -0.000148( 40) 6 -0.000237( 60) 0 21 H 2 -0.000061( 20) 1 -0.000053( 41) 6 0.000034( 61) 0 22 H 1 0.000084( 21) 2 -0.000063( 42) 3 -0.000178( 62) 0 23 H 1 -0.000099( 22) 2 0.000267( 43) 3 -0.000047( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023003223 RMS 0.006200779 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.76D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.51D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.50D-09 Maximum DWI energy std dev = 0.000000050 at pt 71 Maximum DWI gradient std dev = 0.002526635 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 6.30766 # 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 -1.411753 -0.618903 -0.216042 2 6 0 -1.453988 -0.612277 1.315567 3 6 0 -0.041191 -0.619425 1.905854 4 6 0 0.802340 0.543720 1.370936 5 6 0 0.752922 0.736121 -0.113708 6 6 0 -0.574067 0.538605 -0.789121 7 6 0 -0.516167 0.565788 -2.316814 8 1 0 -0.063484 -0.344261 -2.713842 9 1 0 -1.526266 0.640907 -2.721213 10 1 0 0.059222 1.420127 -2.678439 11 1 0 -1.064353 1.475659 -0.470799 12 8 0 1.933610 -0.385962 -0.868213 13 1 0 2.800337 -0.262137 -0.442985 14 1 0 1.710960 -1.328316 -0.774441 15 1 0 1.296974 1.602692 -0.474745 16 1 0 0.404210 1.495731 1.752052 17 1 0 1.834750 0.509045 1.723902 18 1 0 0.451191 -1.569477 1.674157 19 1 0 -0.076797 -0.549913 2.994644 20 1 0 -1.993641 0.275060 1.664099 21 1 0 -2.011911 -1.479974 1.674176 22 1 0 -1.012938 -1.574478 -0.574050 23 1 0 -2.421037 -0.539119 -0.625720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532205 0.000000 3 C 2.526041 1.531171 0.000000 4 C 2.961824 2.535825 1.533163 0.000000 5 C 2.555852 2.954904 2.558663 1.497875 0.000000 6 C 1.539468 2.555093 2.981255 2.561322 1.502031 7 C 2.572705 3.932116 4.411492 3.916433 2.548190 8 H 2.851713 4.271004 4.627938 4.268908 2.931627 9 H 2.806442 4.227444 5.020322 4.709303 3.464512 10 H 3.519206 4.729963 5.018526 4.209247 2.743525 11 H 2.138405 2.775319 3.329372 2.782992 1.994221 12 O 3.416290 4.036822 3.413179 2.675419 1.795096 13 H 4.233259 4.616751 3.703915 2.816329 2.301489 14 H 3.250601 3.859759 3.279717 2.988771 2.369874 15 H 3.512778 3.959683 3.520758 2.184633 1.085027 16 H 3.412153 2.843785 2.167007 1.100037 2.044424 17 H 3.946572 3.498557 2.196749 1.091631 2.144465 18 H 2.819043 2.162065 1.094862 2.163527 2.933136 19 H 3.477840 2.172521 1.091587 2.146006 3.464704 20 H 2.161642 1.095475 2.161159 2.824116 3.304056 21 H 2.162072 1.092143 2.162858 3.479554 3.968867 22 H 1.095603 2.165873 2.829548 3.400730 2.944324 23 H 1.092180 2.170053 3.475483 3.943265 3.458672 6 7 8 9 10 6 C 0.000000 7 C 1.529031 0.000000 8 H 2.178233 1.091211 0.000000 9 H 2.156415 1.090634 1.763616 0.000000 10 H 2.178913 1.091669 1.769004 1.767141 0.000000 11 H 1.104436 2.129822 3.056974 2.444286 2.477737 12 O 2.673859 3.000946 2.719645 4.056946 3.170521 13 H 3.485341 3.898191 3.655818 4.972454 3.916756 14 H 2.950755 3.305546 2.806830 4.259975 3.729261 15 H 2.175295 2.784936 3.264204 3.733943 2.534093 16 H 2.886292 4.274057 4.852682 4.946470 4.444546 17 H 3.481173 4.675192 4.901530 5.574304 4.833547 18 H 3.400427 4.628497 4.584821 5.302397 5.294948 19 H 3.968505 5.445128 5.712205 6.015815 6.006949 20 H 2.846566 4.256187 4.824463 4.425296 4.937921 21 H 3.494264 4.727620 4.933651 4.904429 5.625427 22 H 2.168866 2.804415 2.644543 3.127578 3.813875 23 H 2.144641 2.776536 3.155358 2.565963 3.768818 11 12 13 14 15 11 H 0.000000 12 O 3.551246 0.000000 13 H 4.237516 0.973328 0.000000 14 H 3.956872 0.972830 1.559917 0.000000 15 H 2.364745 2.124821 2.395558 2.975232 0.000000 16 H 2.664235 3.570101 3.694552 4.008242 2.401477 17 H 3.762427 2.744060 2.494490 3.103697 2.513825 18 H 4.021264 3.172053 3.421976 2.764201 3.923746 19 H 4.133704 4.357784 4.491994 4.243582 4.307855 20 H 2.619696 4.719412 5.264087 4.716075 4.143115 21 H 3.772870 4.819516 5.396594 4.458530 5.006935 22 H 3.052317 3.190807 4.034908 2.742330 3.929371 23 H 2.433911 4.364082 5.231908 4.209317 4.293455 16 17 18 19 20 16 H 0.000000 17 H 1.738042 0.000000 18 H 3.066558 2.497392 0.000000 19 H 2.441324 2.527883 1.749848 0.000000 20 H 2.692111 3.836001 3.062617 2.474918 0.000000 21 H 3.833865 4.330758 2.464727 2.520578 1.755158 22 H 4.104295 4.210817 2.682934 3.829056 3.064617 23 H 4.216211 4.973037 3.821095 4.313075 2.467555 21 22 23 21 H 0.000000 22 H 2.461990 0.000000 23 H 2.518355 1.748537 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461992 1.8368122 1.2825703 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 421.3153526096 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.39D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000049 0.000054 0.000018 Rot= 1.000000 0.000002 0.000009 -0.000024 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6922083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1186 634. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1506 1419. Error on total polarization charges = 0.01076 SCF Done: E(RB3LYP) = -350.922213616 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.77164238D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.36D-02 1.01D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 4.60D-03 9.58D-03. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 5.96D-05 1.31D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.14D-07 4.32D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.42D-10 1.85D-06. 38 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.83D-13 5.44D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 1.61D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 370 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001532325 -0.000282492 -0.000670928 2 6 0.000992960 0.000028607 -0.000686685 3 6 0.000947017 -0.000450027 -0.000617795 4 6 0.001383903 -0.000545598 -0.000430860 5 6 0.004960926 -0.003897763 -0.002434233 6 6 0.001418626 -0.000027964 -0.000550734 7 6 0.000363241 -0.000443922 -0.000607138 8 1 -0.000021054 -0.000039615 -0.000115738 9 1 0.000010815 -0.000010662 -0.000002833 10 1 0.000023552 -0.000046309 -0.000093109 11 1 0.000148157 -0.000053474 0.000006103 12 8 -0.011187244 0.005214797 0.005879042 13 1 -0.000456223 0.000470300 -0.000199816 14 1 -0.000721325 0.000364502 0.000759027 15 1 0.000025790 0.000024867 0.000059422 16 1 0.000015215 -0.000073807 -0.000157211 17 1 0.000061490 -0.000077252 0.000130422 18 1 0.000012666 -0.000089612 0.000003390 19 1 0.000073276 -0.000033692 -0.000050084 20 1 0.000121505 0.000038870 -0.000089008 21 1 0.000039972 0.000033947 -0.000044815 22 1 0.000117689 -0.000056195 0.000000656 23 1 0.000136720 -0.000047505 -0.000087075 ------------------------------------------------------------------- Cartesian Forces: Max 0.011187244 RMS 0.001887313 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.002107( 1) 3 C 2 -0.003429( 2) 1 -0.008516( 23) 4 C 3 -0.003127( 3) 2 -0.020715( 24) 1 0.022792( 44) 0 5 C 4 -0.002495( 4) 3 -0.007581( 25) 2 0.019971( 45) 0 6 C 1 0.001351( 5) 2 0.009518( 26) 3 0.018500( 46) 0 7 C 6 0.000732( 6) 1 -0.000611( 27) 2 -0.001682( 47) 0 8 H 7 0.000076( 7) 6 0.000188( 28) 1 0.000070( 48) 0 9 H 7 -0.000011( 8) 6 0.000011( 29) 1 -0.000018( 49) 0 10 H 7 0.000007( 9) 6 0.000185( 30) 1 0.000109( 50) 0 11 H 6 -0.000074( 10) 1 0.000183( 31) 2 0.000251( 51) 0 12 O 5 -0.014925( 11) 6 -0.007956( 32) 1 -0.013726( 52) 0 13 H 12 -0.000534( 12) 5 -0.000566( 33) 6 -0.000477( 53) 0 14 H 12 -0.000357( 13) 5 -0.001757( 34) 6 -0.000684( 54) 0 15 H 5 0.000006( 14) 6 0.000133( 35) 1 0.000044( 55) 0 16 H 4 -0.000145( 15) 3 0.000124( 36) 2 -0.000146( 56) 0 17 H 4 0.000085( 16) 3 -0.000233( 37) 2 -0.000157( 57) 0 18 H 3 0.000080( 17) 2 -0.000030( 38) 1 -0.000078( 58) 0 19 H 3 -0.000051( 18) 2 0.000150( 39) 1 0.000064( 59) 0 20 H 2 -0.000059( 19) 1 -0.000152( 40) 6 -0.000241( 60) 0 21 H 2 -0.000062( 20) 1 -0.000054( 41) 6 0.000031( 61) 0 22 H 1 0.000085( 21) 2 -0.000068( 42) 3 -0.000180( 62) 0 23 H 1 -0.000101( 22) 2 0.000274( 43) 3 -0.000050( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022791629 RMS 0.006207480 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.57D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.38D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.59D-09 Maximum DWI energy std dev = 0.000000066 at pt 65 Maximum DWI gradient std dev = 0.001835536 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 6.37858 # 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 -1.410622 -0.619111 -0.216535 2 6 0 -1.453259 -0.612254 1.315062 3 6 0 -0.040499 -0.619753 1.905409 4 6 0 0.803349 0.543321 1.370619 5 6 0 0.756539 0.733273 -0.115480 6 6 0 -0.573026 0.538587 -0.789524 7 6 0 -0.515903 0.565464 -2.317259 8 1 0 -0.063681 -0.344610 -2.714855 9 1 0 -1.526179 0.640819 -2.721229 10 1 0 0.059427 1.419720 -2.679260 11 1 0 -1.063059 1.475183 -0.470750 12 8 0 1.927459 -0.383103 -0.864988 13 1 0 2.796552 -0.258081 -0.444649 14 1 0 1.704637 -1.325218 -0.767962 15 1 0 1.297245 1.602967 -0.474249 16 1 0 0.404343 1.495088 1.750693 17 1 0 1.835292 0.508374 1.725025 18 1 0 0.451302 -1.570263 1.674215 19 1 0 -0.076171 -0.550183 2.994215 20 1 0 -1.992578 0.275406 1.663316 21 1 0 -2.011566 -1.479673 1.673782 22 1 0 -1.011902 -1.574972 -0.574043 23 1 0 -2.419836 -0.539536 -0.626484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532205 0.000000 3 C 2.525843 1.531161 0.000000 4 C 2.961752 2.535886 1.533239 0.000000 5 C 2.556509 2.956365 2.559285 1.498921 0.000000 6 C 1.539529 2.555098 2.981275 2.561376 1.503322 7 C 2.572311 3.931845 4.411539 3.916806 2.548549 8 H 2.851526 4.271157 4.628507 4.269808 2.931099 9 H 2.806113 4.226955 5.020166 4.709504 3.465440 10 H 3.518934 4.729878 5.018828 4.209872 2.744111 11 H 2.138106 2.774666 3.328741 2.782533 1.996893 12 O 3.408662 4.029190 3.406459 2.668300 1.783006 13 H 4.228793 4.613340 3.701681 2.812526 2.291896 14 H 3.241527 3.849625 3.269571 2.979478 2.358391 15 H 3.512349 3.959053 3.520343 2.184107 1.085102 16 H 3.410854 2.842771 2.166650 1.099783 2.046217 17 H 3.946750 3.498348 2.196315 1.091664 2.145168 18 H 2.818934 2.161973 1.094893 2.164104 2.932994 19 H 3.477704 2.172505 1.091609 2.146012 3.465669 20 H 2.161637 1.095484 2.161140 2.823944 3.306266 21 H 2.162174 1.092155 2.162919 3.479678 3.970011 22 H 1.095654 2.165718 2.829090 3.400590 2.943748 23 H 1.092201 2.170060 3.475365 3.943339 3.459844 6 7 8 9 10 6 C 0.000000 7 C 1.529039 0.000000 8 H 2.178616 1.091248 0.000000 9 H 2.156487 1.090654 1.763522 0.000000 10 H 2.178875 1.091698 1.768978 1.767086 0.000000 11 H 1.104066 2.129922 3.057190 2.444443 2.478017 12 O 2.666014 2.996479 2.718111 4.052365 3.167222 13 H 3.479608 3.893232 3.652705 4.967578 3.911567 14 H 2.943125 3.302393 2.806944 4.256610 3.727528 15 H 2.174906 2.785787 3.265807 3.734484 2.535320 16 H 2.884934 4.273089 4.852283 4.945177 4.444000 17 H 3.481934 4.676691 4.903694 5.575500 4.835492 18 H 3.400957 4.629113 4.585997 5.302758 5.295877 19 H 3.968496 5.445162 5.712783 6.015589 6.007264 20 H 2.846193 4.255547 4.824256 4.424398 4.937424 21 H 3.494374 4.727367 4.933838 4.903898 5.625342 22 H 2.169372 2.804690 2.644993 3.128038 3.814167 23 H 2.144677 2.775735 3.154482 2.565116 3.768199 11 12 13 14 15 11 H 0.000000 12 O 3.542859 0.000000 13 H 4.231014 0.973467 0.000000 14 H 3.948509 0.972956 1.560637 0.000000 15 H 2.363763 2.119981 2.390041 2.970943 0.000000 16 H 2.662418 3.562200 3.689959 3.998564 2.399849 17 H 3.762524 2.740692 2.493785 3.097437 2.514843 18 H 4.021058 3.167955 3.422222 2.755925 3.924399 19 H 4.133042 4.351539 4.490395 4.233902 4.307269 20 H 2.618723 4.710907 5.259647 4.705583 4.141804 21 H 3.772248 4.812872 5.394259 4.449285 5.006489 22 H 3.052332 3.185128 4.031782 2.734880 3.929556 23 H 2.433966 4.356642 5.227139 4.201023 4.293039 16 17 18 19 20 16 H 0.000000 17 H 1.738356 0.000000 18 H 3.066665 2.497748 0.000000 19 H 2.441388 2.526871 1.749626 0.000000 20 H 2.690816 3.835449 3.062542 2.474976 0.000000 21 H 3.832980 4.330505 2.464533 2.520565 1.755213 22 H 4.103098 4.211004 2.682471 3.828609 3.064539 23 H 4.215051 4.973311 3.820870 4.313043 2.467765 21 22 23 21 H 0.000000 22 H 2.461935 0.000000 23 H 2.518286 1.748472 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4515748 1.8392237 1.2840479 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 421.5535380752 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.39D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000049 0.000051 0.000015 Rot= 1.000000 0.000003 0.000008 -0.000022 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6931200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1519 1508. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 994 577. Error on total polarization charges = 0.01077 SCF Done: E(RB3LYP) = -350.922517184 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.76956351D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001560880 -0.000287877 -0.000678104 2 6 0.001003132 0.000034946 -0.000695638 3 6 0.000946280 -0.000445664 -0.000601188 4 6 0.001379374 -0.000545632 -0.000436732 5 6 0.004942246 -0.003885541 -0.002417673 6 6 0.001434267 -0.000021210 -0.000550891 7 6 0.000358261 -0.000443778 -0.000612071 8 1 -0.000024663 -0.000040701 -0.000117086 9 1 0.000009525 -0.000009710 -0.000001078 10 1 0.000023472 -0.000047390 -0.000095510 11 1 0.000148217 -0.000053892 0.000005728 12 8 -0.011222519 0.005206659 0.005898045 13 1 -0.000444973 0.000455050 -0.000196657 14 1 -0.000726065 0.000359371 0.000729661 15 1 0.000029213 0.000027077 0.000059321 16 1 0.000015768 -0.000074150 -0.000155359 17 1 0.000062187 -0.000076777 0.000127884 18 1 0.000012463 -0.000091370 0.000010817 19 1 0.000071018 -0.000029034 -0.000048933 20 1 0.000122898 0.000040376 -0.000091113 21 1 0.000039332 0.000035381 -0.000045599 22 1 0.000120193 -0.000057218 0.000000800 23 1 0.000139494 -0.000048915 -0.000088623 ------------------------------------------------------------------- Cartesian Forces: Max 0.011222519 RMS 0.001889822 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.002111( 1) 3 C 2 -0.003439( 2) 1 -0.008503( 23) 4 C 3 -0.003188( 3) 2 -0.020798( 24) 1 0.022508( 44) 0 5 C 4 -0.002505( 4) 3 -0.007757( 25) 2 0.019876( 45) 0 6 C 1 0.001375( 5) 2 0.009536( 26) 3 0.018410( 46) 0 7 C 6 0.000739( 6) 1 -0.000643( 27) 2 -0.001657( 47) 0 8 H 7 0.000077( 7) 6 0.000191( 28) 1 0.000078( 48) 0 9 H 7 -0.000010( 8) 6 0.000007( 29) 1 -0.000016( 49) 0 10 H 7 0.000007( 9) 6 0.000190( 30) 1 0.000111( 50) 0 11 H 6 -0.000075( 10) 1 0.000184( 31) 2 0.000251( 51) 0 12 O 5 -0.014927( 11) 6 -0.008164( 32) 1 -0.013794( 52) 0 13 H 12 -0.000521( 12) 5 -0.000546( 33) 6 -0.000462( 53) 0 14 H 12 -0.000343( 13) 5 -0.001748( 34) 6 -0.000641( 54) 0 15 H 5 0.000010( 14) 6 0.000137( 35) 1 0.000043( 55) 0 16 H 4 -0.000145( 15) 3 0.000122( 36) 2 -0.000142( 56) 0 17 H 4 0.000085( 16) 3 -0.000230( 37) 2 -0.000153( 57) 0 18 H 3 0.000079( 17) 2 -0.000024( 38) 1 -0.000092( 58) 0 19 H 3 -0.000050( 18) 2 0.000145( 39) 1 0.000055( 59) 0 20 H 2 -0.000059( 19) 1 -0.000157( 40) 6 -0.000245( 60) 0 21 H 2 -0.000063( 20) 1 -0.000055( 41) 6 0.000029( 61) 0 22 H 1 0.000087( 21) 2 -0.000069( 42) 3 -0.000184( 62) 0 23 H 1 -0.000103( 22) 2 0.000279( 43) 3 -0.000052( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022507935 RMS 0.006197246 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 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.46D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.30D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.18D-09 Maximum DWI energy std dev = 0.000000028 at pt 21 Maximum DWI gradient std dev = 0.001263507 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 6.44950 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409470 -0.619324 -0.217034 2 6 0 -1.452521 -0.612226 1.314549 3 6 0 -0.039808 -0.620077 1.904976 4 6 0 0.804357 0.542921 1.370299 5 6 0 0.760145 0.730434 -0.117241 6 6 0 -0.571972 0.538574 -0.789927 7 6 0 -0.515643 0.565139 -2.317709 8 1 0 -0.063910 -0.344970 -2.715880 9 1 0 -1.526101 0.640741 -2.721231 10 1 0 0.059633 1.419302 -2.680102 11 1 0 -1.061766 1.474708 -0.470703 12 8 0 1.921290 -0.380248 -0.861750 13 1 0 2.792772 -0.254165 -0.446318 14 1 0 1.698275 -1.322140 -0.761723 15 1 0 1.297527 1.603235 -0.473742 16 1 0 0.404482 1.494442 1.749347 17 1 0 1.835838 0.507706 1.726128 18 1 0 0.451412 -1.571059 1.674333 19 1 0 -0.075564 -0.550413 2.993795 20 1 0 -1.991502 0.275764 1.662513 21 1 0 -2.011226 -1.479359 1.673382 22 1 0 -1.010842 -1.575471 -0.574036 23 1 0 -2.418611 -0.539967 -0.627262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532204 0.000000 3 C 2.525649 1.531151 0.000000 4 C 2.961667 2.535936 1.533316 0.000000 5 C 2.557154 2.957812 2.559915 1.499964 0.000000 6 C 1.539590 2.555099 2.981304 2.561421 1.504611 7 C 2.571909 3.931568 4.411601 3.917179 2.548925 8 H 2.851322 4.271302 4.629101 4.270725 2.930612 9 H 2.805774 4.226448 5.020012 4.709695 3.466372 10 H 3.518660 4.729795 5.019153 4.210512 2.744725 11 H 2.137806 2.774006 3.328119 2.782073 1.999560 12 O 3.400997 4.021529 3.399734 2.661170 1.770923 13 H 4.224305 4.609921 3.699457 2.808779 2.282389 14 H 3.232448 3.839583 3.259618 2.970364 2.347020 15 H 3.511908 3.958411 3.519926 2.183568 1.085197 16 H 3.409558 2.841753 2.166288 1.099531 2.048013 17 H 3.946910 3.498135 2.195888 1.091699 2.145863 18 H 2.818856 2.161890 1.094925 2.164699 2.932903 19 H 3.477567 2.172486 1.091631 2.146015 3.466630 20 H 2.161629 1.095493 2.161118 2.823754 3.308446 21 H 2.162277 1.092168 2.162982 3.479796 3.971147 22 H 1.095707 2.165566 2.828637 3.400437 2.943171 23 H 1.092222 2.170065 3.475248 3.943402 3.461001 6 7 8 9 10 6 C 0.000000 7 C 1.529050 0.000000 8 H 2.179007 1.091285 0.000000 9 H 2.156556 1.090675 1.763423 0.000000 10 H 2.178846 1.091726 1.768955 1.767032 0.000000 11 H 1.103697 2.130022 3.057411 2.444582 2.478316 12 O 2.658148 2.992025 2.716626 4.047789 3.163946 13 H 3.473904 3.888312 3.649628 4.962736 3.906448 14 H 2.935485 3.299143 2.806934 4.253137 3.725699 15 H 2.174512 2.786654 3.267444 3.735034 2.536580 16 H 2.883585 4.272140 4.851915 4.943888 4.443489 17 H 3.482676 4.678180 4.905866 5.576677 4.837435 18 H 3.401536 4.629788 4.587245 5.303169 5.296873 19 H 3.968484 5.445199 5.713381 6.015349 6.007592 20 H 2.845804 4.254887 4.824028 4.423462 4.936916 21 H 3.494481 4.727107 4.934014 4.903345 5.625257 22 H 2.169886 2.804966 2.645432 3.128504 3.814460 23 H 2.144711 2.774916 3.153564 2.564245 3.767570 11 12 13 14 15 11 H 0.000000 12 O 3.534459 0.000000 13 H 4.224578 0.973633 0.000000 14 H 3.940162 0.973088 1.561401 0.000000 15 H 2.362793 2.115145 2.384627 2.966707 0.000000 16 H 2.660619 3.554293 3.685445 3.989049 2.398227 17 H 3.762614 2.737312 2.493128 3.091385 2.515828 18 H 4.020894 3.163904 3.422475 2.747908 3.925083 19 H 4.132367 4.345297 4.488818 4.224450 4.306668 20 H 2.617726 4.702361 5.255214 4.695175 4.140468 21 H 3.771616 4.806206 5.391903 4.440141 5.006033 22 H 3.052354 3.179424 4.028602 2.727401 3.929733 23 H 2.434020 4.349165 5.222349 4.192687 4.292617 16 17 18 19 20 16 H 0.000000 17 H 1.738669 0.000000 18 H 3.066779 2.498115 0.000000 19 H 2.441419 2.525876 1.749400 0.000000 20 H 2.689509 3.834889 3.062471 2.475015 0.000000 21 H 3.832089 4.330255 2.464345 2.520559 1.755267 22 H 4.101904 4.211171 2.682045 3.828172 3.064460 23 H 4.213899 4.973569 3.820670 4.313007 2.467976 21 22 23 21 H 0.000000 22 H 2.461887 0.000000 23 H 2.518210 1.748404 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4569898 1.8416200 1.2855272 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 421.7935892847 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.39D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000050 0.000049 0.000011 Rot= 1.000000 0.000003 0.000007 -0.000020 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6912972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 321. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1255 668. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 343. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1279 301. Error on total polarization charges = 0.01078 SCF Done: E(RB3LYP) = -350.922819965 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.76697702D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001584076 -0.000292711 -0.000684346 2 6 0.001012573 0.000040057 -0.000703974 3 6 0.000944037 -0.000439188 -0.000581287 4 6 0.001370790 -0.000542245 -0.000440854 5 6 0.004900732 -0.003844045 -0.002390905 6 6 0.001447408 -0.000014504 -0.000548639 7 6 0.000353231 -0.000442081 -0.000616481 8 1 -0.000028965 -0.000041760 -0.000118265 9 1 0.000008518 -0.000008434 0.000000638 10 1 0.000023642 -0.000048531 -0.000097669 11 1 0.000146371 -0.000052062 0.000005538 12 8 -0.011196613 0.005171082 0.005905969 13 1 -0.000456492 0.000433252 -0.000205730 14 1 -0.000723978 0.000359017 0.000699570 15 1 0.000026616 0.000019853 0.000063116 16 1 0.000017044 -0.000074371 -0.000152164 17 1 0.000062295 -0.000075831 0.000124431 18 1 0.000013040 -0.000092479 0.000018415 19 1 0.000068712 -0.000024769 -0.000047703 20 1 0.000124186 0.000041445 -0.000093274 21 1 0.000038835 0.000036793 -0.000046356 22 1 0.000122005 -0.000057867 -0.000000062 23 1 0.000141938 -0.000050621 -0.000089966 ------------------------------------------------------------------- Cartesian Forces: Max 0.011196613 RMS 0.001883400 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.002113( 1) 3 C 2 -0.003437( 2) 1 -0.008459( 23) 4 C 3 -0.003248( 3) 2 -0.020835( 24) 1 0.022149( 44) 0 5 C 4 -0.002513( 4) 3 -0.007934( 25) 2 0.019721( 45) 0 6 C 1 0.001401( 5) 2 0.009532( 26) 3 0.018271( 46) 0 7 C 6 0.000745( 6) 1 -0.000671( 27) 2 -0.001628( 47) 0 8 H 7 0.000077( 7) 6 0.000193( 28) 1 0.000086( 48) 0 9 H 7 -0.000010( 8) 6 0.000003( 29) 1 -0.000014( 49) 0 10 H 7 0.000007( 9) 6 0.000194( 30) 1 0.000113( 50) 0 11 H 6 -0.000073( 10) 1 0.000183( 31) 2 0.000247( 51) 0 12 O 5 -0.014871( 11) 6 -0.008364( 32) 1 -0.013836( 52) 0 13 H 12 -0.000534( 12) 5 -0.000519( 33) 6 -0.000434( 53) 0 14 H 12 -0.000336( 13) 5 -0.001728( 34) 6 -0.000596( 54) 0 15 H 5 0.000002( 14) 6 0.000140( 35) 1 0.000038( 55) 0 16 H 4 -0.000143( 15) 3 0.000120( 36) 2 -0.000137( 56) 0 17 H 4 0.000085( 16) 3 -0.000225( 37) 2 -0.000148( 57) 0 18 H 3 0.000078( 17) 2 -0.000016( 38) 1 -0.000105( 58) 0 19 H 3 -0.000049( 18) 2 0.000141( 39) 1 0.000047( 59) 0 20 H 2 -0.000059( 19) 1 -0.000161( 40) 6 -0.000249( 60) 0 21 H 2 -0.000064( 20) 1 -0.000055( 41) 6 0.000026( 61) 0 22 H 1 0.000089( 21) 2 -0.000068( 42) 3 -0.000187( 62) 0 23 H 1 -0.000105( 22) 2 0.000283( 43) 3 -0.000054( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022148601 RMS 0.006170715 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= -0.0001255893 Current lowest Hessian eigenvalue = 0.0000695342 Pt 92 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.21D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.14D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.38D-09 Maximum DWI energy std dev = 0.000000074 at pt 47 Maximum DWI gradient std dev = 0.002470697 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 6.52042 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408295 -0.619541 -0.217540 2 6 0 -1.451771 -0.612196 1.314028 3 6 0 -0.039112 -0.620398 1.904556 4 6 0 0.805363 0.542523 1.369975 5 6 0 0.763732 0.727613 -0.118986 6 6 0 -0.570905 0.538567 -0.790331 7 6 0 -0.515384 0.564815 -2.318164 8 1 0 -0.064178 -0.345344 -2.716920 9 1 0 -1.526033 0.640677 -2.721217 10 1 0 0.059843 1.418871 -2.680969 11 1 0 -1.060479 1.474239 -0.470662 12 8 0 1.915099 -0.377402 -0.858495 13 1 0 2.788969 -0.250397 -0.448036 14 1 0 1.691893 -1.319078 -0.755712 15 1 0 1.297808 1.603475 -0.473213 16 1 0 0.404634 1.493792 1.748027 17 1 0 1.836390 0.507042 1.727201 18 1 0 0.451530 -1.571865 1.674517 19 1 0 -0.074974 -0.550607 2.993384 20 1 0 -1.990409 0.276133 1.661686 21 1 0 -2.010888 -1.479032 1.672972 22 1 0 -1.009759 -1.575976 -0.574039 23 1 0 -2.417359 -0.540414 -0.628056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532203 0.000000 3 C 2.525462 1.531142 0.000000 4 C 2.961567 2.535973 1.533395 0.000000 5 C 2.557781 2.959235 2.560550 1.500999 0.000000 6 C 1.539652 2.555094 2.981345 2.561455 1.505888 7 C 2.571499 3.931283 4.411681 3.917555 2.549319 8 H 2.851094 4.271436 4.629722 4.271665 2.930176 9 H 2.805424 4.225920 5.019862 4.709872 3.467303 10 H 3.518386 4.729715 5.019507 4.211168 2.745369 11 H 2.137513 2.773344 3.327515 2.781619 2.002217 12 O 3.393289 4.013826 3.392999 2.654026 1.758857 13 H 4.219766 4.606479 3.697247 2.805099 2.272963 14 H 3.223376 3.829638 3.249855 2.961425 2.335776 15 H 3.511433 3.957727 3.519482 2.182994 1.085286 16 H 3.408276 2.840736 2.165921 1.099281 2.049810 17 H 3.947048 3.497914 2.195469 1.091735 2.146545 18 H 2.818821 2.161822 1.094960 2.165313 2.932870 19 H 3.477432 2.172465 1.091652 2.146016 3.467582 20 H 2.161615 1.095502 2.161090 2.823543 3.310577 21 H 2.162379 1.092181 2.163049 3.479908 3.972268 22 H 1.095760 2.165420 2.828200 3.400279 2.942595 23 H 1.092242 2.170069 3.475137 3.943452 3.462136 6 7 8 9 10 6 C 0.000000 7 C 1.529067 0.000000 8 H 2.179407 1.091321 0.000000 9 H 2.156621 1.090696 1.763314 0.000000 10 H 2.178828 1.091754 1.768934 1.766978 0.000000 11 H 1.103338 2.130128 3.057642 2.444701 2.478638 12 O 2.650257 2.987584 2.715200 4.043218 3.160694 13 H 3.468196 3.883388 3.646546 4.957883 3.901355 14 H 2.927849 3.295814 2.806828 4.249577 3.723785 15 H 2.174092 2.787530 3.269116 3.735582 2.537877 16 H 2.882255 4.271222 4.851593 4.942613 4.443028 17 H 3.483393 4.679654 4.908048 5.577828 4.839371 18 H 3.402172 4.630532 4.588576 5.303638 5.297941 19 H 3.968469 5.445243 5.714003 6.015097 6.007937 20 H 2.845391 4.254203 4.823773 4.422485 4.936399 21 H 3.494585 4.726839 4.934175 4.902769 5.625173 22 H 2.170408 2.805239 2.645850 3.128972 3.814750 23 H 2.144744 2.774077 3.152597 2.563350 3.766933 11 12 13 14 15 11 H 0.000000 12 O 3.526054 0.000000 13 H 4.218191 0.973783 0.000000 14 H 3.931848 0.973211 1.562152 0.000000 15 H 2.361826 2.110300 2.379293 2.962503 0.000000 16 H 2.658857 3.546382 3.681025 3.979696 2.396601 17 H 3.762701 2.733909 2.492545 3.085523 2.516755 18 H 4.020785 3.159893 3.422738 2.740149 3.925775 19 H 4.131687 4.339051 4.487279 4.215221 4.306030 20 H 2.616703 4.693763 5.250773 4.684854 4.139081 21 H 3.770975 4.799509 5.389513 4.431104 5.005539 22 H 3.052388 3.173687 4.025341 2.719913 3.929877 23 H 2.434076 4.341644 5.217506 4.184324 4.292167 16 17 18 19 20 16 H 0.000000 17 H 1.738975 0.000000 18 H 3.066897 2.498493 0.000000 19 H 2.441415 2.524906 1.749167 0.000000 20 H 2.688193 3.834318 3.062405 2.475037 0.000000 21 H 3.831196 4.330008 2.464167 2.520560 1.755321 22 H 4.100729 4.211322 2.681676 3.827756 3.064384 23 H 4.212767 4.973809 3.820504 4.312969 2.468188 21 22 23 21 H 0.000000 22 H 2.461852 0.000000 23 H 2.518125 1.748327 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4624484 1.8440014 1.2870111 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 422.0360200384 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.39D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000050 0.000047 0.000007 Rot= 1.000000 0.000003 0.000006 -0.000018 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6912972. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 340. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 766 706. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 340. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1272 347. Error on total polarization charges = 0.01079 SCF Done: E(RB3LYP) = -350.923120702 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.76385231D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001599667 -0.000297182 -0.000687826 2 6 0.001021264 0.000043265 -0.000711441 3 6 0.000940869 -0.000431204 -0.000558820 4 6 0.001357320 -0.000536221 -0.000441010 5 6 0.004826627 -0.003783209 -0.002346197 6 6 0.001453088 -0.000006349 -0.000545004 7 6 0.000348061 -0.000438421 -0.000619485 8 1 -0.000033177 -0.000042854 -0.000118897 9 1 0.000007486 -0.000006530 0.000002436 10 1 0.000024241 -0.000049772 -0.000099634 11 1 0.000144371 -0.000050876 0.000004776 12 8 -0.011134591 0.005107257 0.005881708 13 1 -0.000455230 0.000414238 -0.000209561 14 1 -0.000721648 0.000350546 0.000670952 15 1 0.000026888 0.000017181 0.000064628 16 1 0.000018428 -0.000073931 -0.000147948 17 1 0.000062756 -0.000074877 0.000120000 18 1 0.000015834 -0.000091548 0.000022724 19 1 0.000066112 -0.000020336 -0.000046154 20 1 0.000125154 0.000042320 -0.000095304 21 1 0.000038378 0.000037931 -0.000046999 22 1 0.000124402 -0.000057401 -0.000001993 23 1 0.000143700 -0.000052024 -0.000090950 ------------------------------------------------------------------- Cartesian Forces: Max 0.011134591 RMS 0.001868818 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.002106( 1) 3 C 2 -0.003424( 2) 1 -0.008403( 23) 4 C 3 -0.003298( 3) 2 -0.020819( 24) 1 0.021736( 44) 0 5 C 4 -0.002511( 4) 3 -0.008089( 25) 2 0.019515( 45) 0 6 C 1 0.001418( 5) 2 0.009505( 26) 3 0.018107( 46) 0 7 C 6 0.000750( 6) 1 -0.000692( 27) 2 -0.001595( 47) 0 8 H 7 0.000077( 7) 6 0.000194( 28) 1 0.000095( 48) 0 9 H 7 -0.000009( 8) 6 -0.000001( 29) 1 -0.000010( 49) 0 10 H 7 0.000007( 9) 6 0.000198( 30) 1 0.000116( 50) 0 11 H 6 -0.000072( 10) 1 0.000181( 31) 2 0.000243( 51) 0 12 O 5 -0.014750( 11) 6 -0.008550( 32) 1 -0.013862( 52) 0 13 H 12 -0.000533( 12) 5 -0.000493( 33) 6 -0.000413( 53) 0 14 H 12 -0.000321( 13) 5 -0.001706( 34) 6 -0.000558( 54) 0 15 H 5 -0.000001( 14) 6 0.000142( 35) 1 0.000035( 55) 0 16 H 4 -0.000141( 15) 3 0.000117( 36) 2 -0.000129( 56) 0 17 H 4 0.000085( 16) 3 -0.000220( 37) 2 -0.000141( 57) 0 18 H 3 0.000078( 17) 2 -0.000006( 38) 1 -0.000109( 58) 0 19 H 3 -0.000047( 18) 2 0.000135( 39) 1 0.000039( 59) 0 20 H 2 -0.000060( 19) 1 -0.000165( 40) 6 -0.000251( 60) 0 21 H 2 -0.000065( 20) 1 -0.000056( 41) 6 0.000024( 61) 0 22 H 1 0.000090( 21) 2 -0.000065( 42) 3 -0.000192( 62) 0 23 H 1 -0.000107( 22) 2 0.000287( 43) 3 -0.000057( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021736164 RMS 0.006130052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.74D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.82D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.35D-09 Maximum DWI energy std dev = 0.000000079 at pt 71 Maximum DWI gradient std dev = 0.002491202 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 6.59134 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407098 -0.619764 -0.218055 2 6 0 -1.451007 -0.612163 1.313495 3 6 0 -0.038412 -0.620717 1.904147 4 6 0 0.806368 0.542127 1.369649 5 6 0 0.767294 0.724814 -0.120713 6 6 0 -0.569824 0.538566 -0.790736 7 6 0 -0.515127 0.564490 -2.318626 8 1 0 -0.064487 -0.345732 -2.717976 9 1 0 -1.525973 0.640631 -2.721187 10 1 0 0.060064 1.418424 -2.681862 11 1 0 -1.059199 1.473777 -0.470629 12 8 0 1.908885 -0.374570 -0.855223 13 1 0 2.785151 -0.246755 -0.449807 14 1 0 1.685483 -1.316044 -0.749879 15 1 0 1.298092 1.603693 -0.472665 16 1 0 0.404803 1.493140 1.746734 17 1 0 1.836950 0.506380 1.728243 18 1 0 0.451675 -1.572665 1.674737 19 1 0 -0.074398 -0.550770 2.992983 20 1 0 -1.989295 0.276513 1.660833 21 1 0 -2.010550 -1.478692 1.672554 22 1 0 -1.008643 -1.576480 -0.574061 23 1 0 -2.416081 -0.540879 -0.628866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532198 0.000000 3 C 2.525281 1.531133 0.000000 4 C 2.961456 2.535996 1.533475 0.000000 5 C 2.558388 2.960628 2.561186 1.502025 0.000000 6 C 1.539715 2.555083 2.981398 2.561480 1.507151 7 C 2.571083 3.930990 4.411778 3.917936 2.549731 8 H 2.850843 4.271555 4.630369 4.272629 2.929796 9 H 2.805066 4.225372 5.019716 4.710037 3.468231 10 H 3.518113 4.729639 5.019887 4.211841 2.746043 11 H 2.137227 2.772680 3.326931 2.781175 2.004860 12 O 3.385534 4.006077 3.386248 2.646872 1.746820 13 H 4.215186 4.603019 3.695058 2.801488 2.263624 14 H 3.214295 3.819754 3.240238 2.952632 2.324655 15 H 3.510931 3.957010 3.519016 2.182392 1.085377 16 H 3.407014 2.839724 2.165551 1.099033 2.051605 17 H 3.947166 3.497687 2.195056 1.091773 2.147211 18 H 2.818815 2.161772 1.094997 2.165924 2.932859 19 H 3.477300 2.172441 1.091673 2.146016 3.468524 20 H 2.161593 1.095511 2.161058 2.823308 3.312652 21 H 2.162479 1.092193 2.163120 3.480012 3.973369 22 H 1.095815 2.165284 2.827781 3.400112 2.942012 23 H 1.092262 2.170072 3.475031 3.943493 3.463247 6 7 8 9 10 6 C 0.000000 7 C 1.529089 0.000000 8 H 2.179817 1.091358 0.000000 9 H 2.156682 1.090717 1.763197 0.000000 10 H 2.178822 1.091781 1.768916 1.766924 0.000000 11 H 1.102985 2.130237 3.057881 2.444794 2.478985 12 O 2.642342 2.983155 2.713830 4.038651 3.157463 13 H 3.462487 3.878458 3.643463 4.953020 3.896279 14 H 2.920215 3.292424 2.806654 4.245949 3.721808 15 H 2.173654 2.788418 3.270826 3.736132 2.539210 16 H 2.880948 4.270341 4.851321 4.941354 4.442622 17 H 3.484085 4.681110 4.910236 5.578951 4.841299 18 H 3.402839 4.631315 4.589958 5.304141 5.299049 19 H 3.968454 5.445295 5.714647 6.014835 6.008300 20 H 2.844953 4.253492 4.823488 4.421464 4.935871 21 H 3.494685 4.726563 4.934320 4.902173 5.625092 22 H 2.170929 2.805498 2.646232 3.129435 3.815024 23 H 2.144778 2.773222 3.151581 2.562433 3.766292 11 12 13 14 15 11 H 0.000000 12 O 3.517644 0.000000 13 H 4.211851 0.973931 0.000000 14 H 3.923564 0.973333 1.562911 0.000000 15 H 2.360869 2.105456 2.374032 2.958341 0.000000 16 H 2.657137 3.538472 3.676694 3.970482 2.394978 17 H 3.762788 2.730484 2.492027 3.079814 2.517630 18 H 4.020714 3.155881 3.422985 2.732562 3.926449 19 H 4.131008 4.332799 4.485782 4.206166 4.305363 20 H 2.615654 4.685109 5.246326 4.674586 4.137648 21 H 3.770328 4.792776 5.387098 4.422136 5.005015 22 H 3.052428 3.167903 4.021999 2.712389 3.929988 23 H 2.434133 4.334077 5.212618 4.175925 4.291697 16 17 18 19 20 16 H 0.000000 17 H 1.739276 0.000000 18 H 3.067009 2.498855 0.000000 19 H 2.441381 2.523962 1.748941 0.000000 20 H 2.686870 3.833737 3.062350 2.475046 0.000000 21 H 3.830303 4.329765 2.464018 2.520567 1.755374 22 H 4.099571 4.211450 2.681349 3.827361 3.064312 23 H 4.211662 4.974031 3.820365 4.312930 2.468399 21 22 23 21 H 0.000000 22 H 2.461840 0.000000 23 H 2.518031 1.748243 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4679502 1.8463685 1.2885013 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 422.2807900887 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.39D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000050 0.000045 0.000003 Rot= 1.000000 0.000003 0.000006 -0.000017 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6867507. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 306. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 784 102. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 669. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1195 465. Error on total polarization charges = 0.01079 SCF Done: E(RB3LYP) = -350.923417987 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.76019501D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001606979 -0.000300630 -0.000687948 2 6 0.001029043 0.000044226 -0.000717474 3 6 0.000938065 -0.000421725 -0.000536944 4 6 0.001338388 -0.000525313 -0.000437088 5 6 0.004719944 -0.003696297 -0.002284328 6 6 0.001451050 0.000003394 -0.000539302 7 6 0.000342824 -0.000432752 -0.000620832 8 1 -0.000037384 -0.000043939 -0.000118907 9 1 0.000006574 -0.000004154 0.000004180 10 1 0.000025185 -0.000051042 -0.000101299 11 1 0.000141496 -0.000049336 0.000003661 12 8 -0.011025015 0.005007990 0.005828707 13 1 -0.000452447 0.000394625 -0.000213029 14 1 -0.000712836 0.000341230 0.000642196 15 1 0.000027065 0.000014808 0.000065726 16 1 0.000020188 -0.000072878 -0.000142501 17 1 0.000063236 -0.000073723 0.000114601 18 1 0.000019030 -0.000090048 0.000025549 19 1 0.000063874 -0.000016945 -0.000044601 20 1 0.000125895 0.000042834 -0.000097046 21 1 0.000038067 0.000038776 -0.000047481 22 1 0.000126011 -0.000055676 -0.000004279 23 1 0.000144769 -0.000053424 -0.000091559 ------------------------------------------------------------------- Cartesian Forces: Max 0.011025015 RMS 0.001844794 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.002092( 1) 3 C 2 -0.003399( 2) 1 -0.008329( 23) 4 C 3 -0.003338( 3) 2 -0.020742( 24) 1 0.021264( 44) 0 5 C 4 -0.002503( 4) 3 -0.008225( 25) 2 0.019247( 45) 0 6 C 1 0.001431( 5) 2 0.009452( 26) 3 0.017901( 46) 0 7 C 6 0.000752( 6) 1 -0.000706( 27) 2 -0.001557( 47) 0 8 H 7 0.000076( 7) 6 0.000195( 28) 1 0.000103( 48) 0 9 H 7 -0.000008( 8) 6 -0.000004( 29) 1 -0.000005( 49) 0 10 H 7 0.000007( 9) 6 0.000201( 30) 1 0.000119( 50) 0 11 H 6 -0.000070( 10) 1 0.000180( 31) 2 0.000236( 51) 0 12 O 5 -0.014556( 11) 6 -0.008714( 32) 1 -0.013863( 52) 0 13 H 12 -0.000531( 12) 5 -0.000465( 33) 6 -0.000392( 53) 0 14 H 12 -0.000307( 13) 5 -0.001672( 34) 6 -0.000523( 54) 0 15 H 5 -0.000003( 14) 6 0.000144( 35) 1 0.000033( 55) 0 16 H 4 -0.000138( 15) 3 0.000115( 36) 2 -0.000121( 56) 0 17 H 4 0.000085( 16) 3 -0.000213( 37) 2 -0.000132( 57) 0 18 H 3 0.000077( 17) 2 0.000003( 38) 1 -0.000110( 58) 0 19 H 3 -0.000045( 18) 2 0.000131( 39) 1 0.000032( 59) 0 20 H 2 -0.000060( 19) 1 -0.000169( 40) 6 -0.000253( 60) 0 21 H 2 -0.000066( 20) 1 -0.000057( 41) 6 0.000023( 61) 0 22 H 1 0.000089( 21) 2 -0.000060( 42) 3 -0.000196( 62) 0 23 H 1 -0.000108( 22) 2 0.000289( 43) 3 -0.000059( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021264185 RMS 0.006072326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.37D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.58D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.31D-09 Maximum DWI energy std dev = 0.000000089 at pt 71 Maximum DWI gradient std dev = 0.002595927 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 6.66226 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405878 -0.619992 -0.218577 2 6 0 -1.450224 -0.612130 1.312949 3 6 0 -0.037701 -0.621033 1.903747 4 6 0 0.807374 0.541734 1.369322 5 6 0 0.770824 0.722044 -0.122416 6 6 0 -0.568729 0.538574 -0.791143 7 6 0 -0.514868 0.564165 -2.319097 8 1 0 -0.064838 -0.346138 -2.719047 9 1 0 -1.525920 0.640607 -2.721141 10 1 0 0.060298 1.417957 -2.682783 11 1 0 -1.057928 1.473322 -0.470607 12 8 0 1.902640 -0.371757 -0.851934 13 1 0 2.781310 -0.243224 -0.451633 14 1 0 1.679067 -1.313045 -0.744208 15 1 0 1.298379 1.603891 -0.472098 16 1 0 0.404993 1.492489 1.745474 17 1 0 1.837523 0.505719 1.729248 18 1 0 0.451853 -1.573458 1.674980 19 1 0 -0.073830 -0.550911 2.992588 20 1 0 -1.988157 0.276903 1.659951 21 1 0 -2.010208 -1.478341 1.672125 22 1 0 -1.007495 -1.576977 -0.574106 23 1 0 -2.414777 -0.541363 -0.629693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532188 0.000000 3 C 2.525108 1.531125 0.000000 4 C 2.961336 2.536006 1.533554 0.000000 5 C 2.558972 2.961983 2.561817 1.503040 0.000000 6 C 1.539781 2.555064 2.981462 2.561499 1.508396 7 C 2.570663 3.930689 4.411892 3.918323 2.550164 8 H 2.850567 4.271655 4.631040 4.273620 2.929477 9 H 2.804701 4.224803 5.019575 4.710193 3.469155 10 H 3.517843 4.729567 5.020294 4.212534 2.746748 11 H 2.136950 2.772017 3.326372 2.780746 2.007483 12 O 3.377729 3.998274 3.379474 2.639707 1.734822 13 H 4.210559 4.599534 3.692881 2.797938 2.254369 14 H 3.205229 3.809939 3.230765 2.943987 2.313681 15 H 3.510404 3.956256 3.518528 2.181763 1.085471 16 H 3.405778 2.838719 2.165180 1.098788 2.053395 17 H 3.947265 3.497452 2.194649 1.091811 2.147861 18 H 2.818832 2.161738 1.095039 2.166532 2.932866 19 H 3.477169 2.172417 1.091694 2.146016 3.469453 20 H 2.161560 1.095520 2.161020 2.823047 3.314658 21 H 2.162575 1.092205 2.163194 3.480109 3.974444 22 H 1.095869 2.165159 2.827382 3.399941 2.941418 23 H 1.092280 2.170075 3.474933 3.943528 3.464329 6 7 8 9 10 6 C 0.000000 7 C 1.529117 0.000000 8 H 2.180238 1.091393 0.000000 9 H 2.156738 1.090737 1.763074 0.000000 10 H 2.178829 1.091809 1.768900 1.766871 0.000000 11 H 1.102639 2.130350 3.058127 2.444858 2.479358 12 O 2.634400 2.978735 2.712515 4.034084 3.154253 13 H 3.456766 3.873511 3.640373 4.948136 3.891203 14 H 2.912607 3.289003 2.806439 4.242282 3.719793 15 H 2.173196 2.789319 3.272576 3.736679 2.540579 16 H 2.879673 4.269504 4.851107 4.940119 4.442278 17 H 3.484753 4.682548 4.912430 5.580046 4.843215 18 H 3.403531 4.632130 4.591378 5.304672 5.300187 19 H 3.968440 5.445356 5.715311 6.014564 6.008683 20 H 2.844487 4.252754 4.823169 4.420397 4.935333 21 H 3.494781 4.726279 4.934444 4.901557 5.625012 22 H 2.171446 2.805737 2.646571 3.129889 3.815276 23 H 2.144813 2.772351 3.150512 2.561499 3.765649 11 12 13 14 15 11 H 0.000000 12 O 3.509230 0.000000 13 H 4.205549 0.974075 0.000000 14 H 3.915334 0.973454 1.563667 0.000000 15 H 2.359923 2.100618 2.368826 2.954232 0.000000 16 H 2.655471 3.530565 3.672446 3.961414 2.393361 17 H 3.762880 2.727033 2.491564 3.074248 2.518449 18 H 4.020678 3.151851 3.423211 2.725131 3.927098 19 H 4.130338 4.326532 4.484322 4.197278 4.304669 20 H 2.614579 4.676391 5.241863 4.664381 4.136164 21 H 3.769675 4.785998 5.384654 4.413245 5.004457 22 H 3.052471 3.162061 4.018574 2.704849 3.930061 23 H 2.434194 4.326459 5.207677 4.167513 4.291209 16 17 18 19 20 16 H 0.000000 17 H 1.739575 0.000000 18 H 3.067115 2.499201 0.000000 19 H 2.441320 2.523047 1.748724 0.000000 20 H 2.685541 3.833144 3.062305 2.475044 0.000000 21 H 3.829413 4.329526 2.463899 2.520577 1.755425 22 H 4.098438 4.211555 2.681062 3.826989 3.064243 23 H 4.210590 4.974237 3.820248 4.312892 2.468609 21 22 23 21 H 0.000000 22 H 2.461852 0.000000 23 H 2.517929 1.748150 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4734966 1.8487216 1.2900000 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 422.5280118510 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.39D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000048 0.000043 -0.000001 Rot= 1.000000 0.000003 0.000005 -0.000015 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6849363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1481 176. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1492 1252. Error on total polarization charges = 0.01080 SCF Done: E(RB3LYP) = -350.923710289 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.75600701D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.22D-02 9.12D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 4.28D-03 9.59D-03. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 5.51D-05 1.14D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 1.97D-07 4.30D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.16D-10 1.99D-06. 37 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.61D-13 5.68D-08. 3 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 1.70D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 370 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001611092 -0.000300867 -0.000688494 2 6 0.001035392 0.000043207 -0.000721225 3 6 0.000935478 -0.000411798 -0.000516369 4 6 0.001313736 -0.000509483 -0.000428805 5 6 0.004577458 -0.003580922 -0.002204035 6 6 0.001439879 0.000014889 -0.000531096 7 6 0.000337577 -0.000424936 -0.000620050 8 1 -0.000041391 -0.000044970 -0.000118125 9 1 0.000005825 -0.000001384 0.000005805 10 1 0.000026472 -0.000052296 -0.000102578 11 1 0.000137606 -0.000047472 0.000002175 12 8 -0.010861284 0.004872005 0.005744124 13 1 -0.000448247 0.000375188 -0.000216084 14 1 -0.000703340 0.000327788 0.000616565 15 1 0.000028016 0.000012203 0.000066219 16 1 0.000022234 -0.000071254 -0.000135649 17 1 0.000063870 -0.000072240 0.000108058 18 1 0.000022799 -0.000087773 0.000026345 19 1 0.000062010 -0.000014631 -0.000043104 20 1 0.000126346 0.000042958 -0.000098304 21 1 0.000037948 0.000039275 -0.000047753 22 1 0.000125596 -0.000052891 -0.000006017 23 1 0.000144930 -0.000054598 -0.000091603 ------------------------------------------------------------------- Cartesian Forces: Max 0.010861284 RMS 0.001810495 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.002071( 1) 3 C 2 -0.003362( 2) 1 -0.008241( 23) 4 C 3 -0.003371( 3) 2 -0.020612( 24) 1 0.020736( 44) 0 5 C 4 -0.002488( 4) 3 -0.008345( 25) 2 0.018922( 45) 0 6 C 1 0.001436( 5) 2 0.009381( 26) 3 0.017676( 46) 0 7 C 6 0.000751( 6) 1 -0.000712( 27) 2 -0.001517( 47) 0 8 H 7 0.000075( 7) 6 0.000193( 28) 1 0.000111( 48) 0 9 H 7 -0.000007( 8) 6 -0.000008( 29) 1 0.000000( 49) 0 10 H 7 0.000007( 9) 6 0.000204( 30) 1 0.000123( 50) 0 11 H 6 -0.000068( 10) 1 0.000177( 31) 2 0.000227( 51) 0 12 O 5 -0.014288( 11) 6 -0.008869( 32) 1 -0.013861( 52) 0 13 H 12 -0.000527( 12) 5 -0.000437( 33) 6 -0.000371( 53) 0 14 H 12 -0.000291( 13) 5 -0.001638( 34) 6 -0.000495( 54) 0 15 H 5 -0.000004( 14) 6 0.000146( 35) 1 0.000028( 55) 0 16 H 4 -0.000134( 15) 3 0.000111( 36) 2 -0.000110( 56) 0 17 H 4 0.000084( 16) 3 -0.000204( 37) 2 -0.000122( 57) 0 18 H 3 0.000077( 17) 2 0.000011( 38) 1 -0.000107( 58) 0 19 H 3 -0.000044( 18) 2 0.000127( 39) 1 0.000028( 59) 0 20 H 2 -0.000061( 19) 1 -0.000171( 40) 6 -0.000254( 60) 0 21 H 2 -0.000066( 20) 1 -0.000057( 41) 6 0.000022( 61) 0 22 H 1 0.000087( 21) 2 -0.000054( 42) 3 -0.000197( 62) 0 23 H 1 -0.000108( 22) 2 0.000289( 43) 3 -0.000061( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.020736013 RMS 0.006000806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.84D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.23D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.61D-09 Maximum DWI energy std dev = 0.000000106 at pt 33 Maximum DWI gradient std dev = 0.002007970 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 6.73318 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404628 -0.620224 -0.219111 2 6 0 -1.449417 -0.612098 1.312388 3 6 0 -0.036974 -0.621350 1.903353 4 6 0 0.808381 0.541347 1.368995 5 6 0 0.774307 0.719315 -0.124087 6 6 0 -0.567620 0.538592 -0.791551 7 6 0 -0.514608 0.563839 -2.319577 8 1 0 -0.065235 -0.346563 -2.720132 9 1 0 -1.525871 0.640610 -2.721080 10 1 0 0.060551 1.417469 -2.683737 11 1 0 -1.056672 1.472878 -0.470601 12 8 0 1.896362 -0.368974 -0.848628 13 1 0 2.777429 -0.239801 -0.453539 14 1 0 1.672612 -1.310084 -0.738623 15 1 0 1.298675 1.604061 -0.471510 16 1 0 0.405209 1.491838 1.744259 17 1 0 1.838114 0.505060 1.730208 18 1 0 0.452073 -1.574244 1.675227 19 1 0 -0.073263 -0.551042 2.992196 20 1 0 -1.986989 0.277301 1.659040 21 1 0 -2.009857 -1.477979 1.671682 22 1 0 -1.006321 -1.577468 -0.574176 23 1 0 -2.413441 -0.541867 -0.630537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532175 0.000000 3 C 2.524942 1.531118 0.000000 4 C 2.961205 2.536000 1.533633 0.000000 5 C 2.559522 2.963287 2.562435 1.504037 0.000000 6 C 1.539845 2.555037 2.981537 2.561513 1.509615 7 C 2.570232 3.930377 4.412023 3.918720 2.550617 8 H 2.850258 4.271731 4.631730 4.274640 2.929228 9 H 2.804327 4.224214 5.019436 4.710340 3.470070 10 H 3.517573 4.729499 5.020726 4.213250 2.747485 11 H 2.136679 2.771358 3.325844 2.780340 2.010078 12 O 3.369859 3.990405 3.372667 2.632534 1.722887 13 H 4.205862 4.596012 3.690716 2.794453 2.245204 14 H 3.196123 3.800117 3.221347 2.935428 2.302839 15 H 3.509843 3.955460 3.518010 2.181102 1.085560 16 H 3.404576 2.837728 2.164810 1.098547 2.055174 17 H 3.947339 3.497210 2.194251 1.091853 2.148488 18 H 2.818866 2.161722 1.095087 2.167131 2.932879 19 H 3.477041 2.172392 1.091714 2.146018 3.470360 20 H 2.161515 1.095528 2.160977 2.822755 3.316575 21 H 2.162671 1.092216 2.163273 3.480196 3.975482 22 H 1.095918 2.165040 2.827003 3.399769 2.940821 23 H 1.092298 2.170076 3.474840 3.943554 3.465373 6 7 8 9 10 6 C 0.000000 7 C 1.529153 0.000000 8 H 2.180668 1.091427 0.000000 9 H 2.156788 1.090758 1.762944 0.000000 10 H 2.178851 1.091835 1.768885 1.766817 0.000000 11 H 1.102303 2.130469 3.058383 2.444887 2.479764 12 O 2.626431 2.974324 2.711252 4.029518 3.151063 13 H 3.451014 3.868519 3.637249 4.943203 3.886097 14 H 2.905003 3.285564 2.806219 4.238589 3.717761 15 H 2.172720 2.790234 3.274368 3.737227 2.541990 16 H 2.878439 4.268724 4.850961 4.938918 4.442012 17 H 3.485392 4.683964 4.914624 5.581106 4.845114 18 H 3.404239 4.632960 4.592819 5.305219 5.301339 19 H 3.968430 5.445427 5.715993 6.014286 6.009090 20 H 2.843990 4.251987 4.822810 4.419284 4.934786 21 H 3.494872 4.725986 4.934541 4.900921 5.624934 22 H 2.171962 2.805958 2.646866 3.130335 3.815509 23 H 2.144848 2.771463 3.149385 2.560548 3.765005 11 12 13 14 15 11 H 0.000000 12 O 3.500819 0.000000 13 H 4.199273 0.974197 0.000000 14 H 3.907135 0.973577 1.564416 0.000000 15 H 2.358998 2.095785 2.363655 2.950156 0.000000 16 H 2.653877 3.522672 3.668285 3.952439 2.391758 17 H 3.762981 2.723550 2.491160 3.068756 2.519199 18 H 4.020677 3.147775 3.423399 2.717750 3.927701 19 H 4.129687 4.320243 4.482901 4.188464 4.303945 20 H 2.613477 4.667599 5.237371 4.654165 4.134625 21 H 3.769018 4.779163 5.382170 4.404354 5.003862 22 H 3.052519 3.156160 4.015055 2.697261 3.930098 23 H 2.434255 4.318779 5.202663 4.159046 4.290700 16 17 18 19 20 16 H 0.000000 17 H 1.739870 0.000000 18 H 3.067217 2.499527 0.000000 19 H 2.441238 2.522167 1.748522 0.000000 20 H 2.684208 3.832539 3.062271 2.475037 0.000000 21 H 3.828528 4.329290 2.463814 2.520589 1.755475 22 H 4.097340 4.211641 2.680808 3.826638 3.064169 23 H 4.209560 4.974424 3.820146 4.312854 2.468817 21 22 23 21 H 0.000000 22 H 2.461882 0.000000 23 H 2.517816 1.748037 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4790925 1.8510618 1.2915122 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 422.7780563826 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.39D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000048 0.000040 -0.000005 Rot= 1.000000 0.000003 0.000004 -0.000014 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6813147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1355 93. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1488 1250. Error on total polarization charges = 0.01081 SCF Done: E(RB3LYP) = -350.923996081 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.75133967D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001609065 -0.000297069 -0.000687511 2 6 0.001040673 0.000040531 -0.000723096 3 6 0.000933622 -0.000402518 -0.000497897 4 6 0.001282884 -0.000488017 -0.000414538 5 6 0.004398768 -0.003436781 -0.002104183 6 6 0.001417853 0.000029639 -0.000521326 7 6 0.000332711 -0.000414288 -0.000616539 8 1 -0.000044813 -0.000046210 -0.000116477 9 1 0.000005056 0.000001787 0.000007288 10 1 0.000028150 -0.000053433 -0.000103463 11 1 0.000132896 -0.000046208 0.000000057 12 8 -0.010659584 0.004687708 0.005619852 13 1 -0.000427046 0.000357819 -0.000211301 14 1 -0.000694528 0.000315653 0.000593880 15 1 0.000030495 0.000013923 0.000064842 16 1 0.000024520 -0.000069275 -0.000127293 17 1 0.000064290 -0.000070385 0.000100150 18 1 0.000026173 -0.000084205 0.000025922 19 1 0.000060716 -0.000013655 -0.000041662 20 1 0.000126407 0.000042829 -0.000098928 21 1 0.000037994 0.000039257 -0.000047999 22 1 0.000129267 -0.000052057 -0.000008730 23 1 0.000144433 -0.000055046 -0.000091050 ------------------------------------------------------------------- Cartesian Forces: Max 0.010659584 RMS 0.001766430 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.002040( 1) 3 C 2 -0.003314( 2) 1 -0.008143( 23) 4 C 3 -0.003396( 3) 2 -0.020428( 24) 1 0.020134( 44) 0 5 C 4 -0.002464( 4) 3 -0.008453( 25) 2 0.018528( 45) 0 6 C 1 0.001433( 5) 2 0.009284( 26) 3 0.017421( 46) 0 7 C 6 0.000747( 6) 1 -0.000707( 27) 2 -0.001474( 47) 0 8 H 7 0.000075( 7) 6 0.000190( 28) 1 0.000118( 48) 0 9 H 7 -0.000007( 8) 6 -0.000010( 29) 1 0.000006( 49) 0 10 H 7 0.000007( 9) 6 0.000205( 30) 1 0.000127( 50) 0 11 H 6 -0.000067( 10) 1 0.000173( 31) 2 0.000216( 51) 0 12 O 5 -0.013944( 11) 6 -0.009034( 32) 1 -0.013868( 52) 0 13 H 12 -0.000505( 12) 5 -0.000410( 33) 6 -0.000358( 53) 0 14 H 12 -0.000276( 13) 5 -0.001607( 34) 6 -0.000470( 54) 0 15 H 5 -0.000001( 14) 6 0.000146( 35) 1 0.000027( 55) 0 16 H 4 -0.000128( 15) 3 0.000107( 36) 2 -0.000097( 56) 0 17 H 4 0.000083( 16) 3 -0.000194( 37) 2 -0.000110( 57) 0 18 H 3 0.000075( 17) 2 0.000019( 38) 1 -0.000101( 58) 0 19 H 3 -0.000042( 18) 2 0.000124( 39) 1 0.000026( 59) 0 20 H 2 -0.000061( 19) 1 -0.000172( 40) 6 -0.000254( 60) 0 21 H 2 -0.000066( 20) 1 -0.000057( 41) 6 0.000022( 61) 0 22 H 1 0.000089( 21) 2 -0.000049( 42) 3 -0.000204( 62) 0 23 H 1 -0.000108( 22) 2 0.000288( 43) 3 -0.000062( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.020427940 RMS 0.005914572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.24D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.49D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.14D-09 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.001391356 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 6.80410 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403346 -0.620460 -0.219659 2 6 0 -1.448586 -0.612067 1.311811 3 6 0 -0.036230 -0.621668 1.902963 4 6 0 0.809391 0.540968 1.368672 5 6 0 0.777741 0.716634 -0.125724 6 6 0 -0.566502 0.538623 -0.791963 7 6 0 -0.514344 0.563513 -2.320066 8 1 0 -0.065673 -0.347009 -2.721228 9 1 0 -1.525826 0.640643 -2.721005 10 1 0 0.060828 1.416957 -2.684722 11 1 0 -1.055436 1.472441 -0.470613 12 8 0 1.890046 -0.366229 -0.845309 13 1 0 2.773537 -0.236480 -0.455485 14 1 0 1.666068 -1.307152 -0.733083 15 1 0 1.298982 1.604231 -0.470908 16 1 0 0.405452 1.491190 1.743093 17 1 0 1.838725 0.504401 1.731121 18 1 0 0.452330 -1.575021 1.675474 19 1 0 -0.072691 -0.551171 2.991807 20 1 0 -1.985790 0.277706 1.658099 21 1 0 -2.009496 -1.477608 1.671226 22 1 0 -1.005082 -1.577950 -0.574267 23 1 0 -2.412072 -0.542395 -0.631399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532161 0.000000 3 C 2.524783 1.531111 0.000000 4 C 2.961066 2.535978 1.533709 0.000000 5 C 2.560036 2.964538 2.563039 1.505019 0.000000 6 C 1.539906 2.555000 2.981625 2.561530 1.510812 7 C 2.569791 3.930054 4.412167 3.919129 2.551091 8 H 2.849910 4.271780 4.632434 4.275690 2.929048 9 H 2.803946 4.223607 5.019303 4.710482 3.470977 10 H 3.517301 4.729433 5.021181 4.213989 2.748251 11 H 2.136412 2.770700 3.325348 2.779963 2.012643 12 O 3.361919 3.982469 3.365826 2.625364 1.711028 13 H 4.201120 4.592464 3.688555 2.791030 2.236151 14 H 3.186918 3.790224 3.211922 2.926913 2.292099 15 H 3.509266 3.954642 3.517482 2.180432 1.085667 16 H 3.403412 2.836750 2.164442 1.098308 2.056943 17 H 3.947389 3.496961 2.193859 1.091895 2.149094 18 H 2.818909 2.161715 1.095137 2.167724 2.932897 19 H 3.476918 2.172368 1.091733 2.146020 3.471248 20 H 2.161462 1.095537 2.160930 2.822430 3.318402 21 H 2.162768 1.092227 2.163357 3.480274 3.976483 22 H 1.095970 2.164928 2.826626 3.399579 2.940198 23 H 1.092315 2.170075 3.474751 3.943575 3.466377 6 7 8 9 10 6 C 0.000000 7 C 1.529195 0.000000 8 H 2.181108 1.091461 0.000000 9 H 2.156830 1.090778 1.762811 0.000000 10 H 2.178887 1.091862 1.768872 1.766763 0.000000 11 H 1.101971 2.130588 3.058643 2.444876 2.480202 12 O 2.618441 2.969919 2.710033 4.024949 3.147892 13 H 3.445268 3.863524 3.634133 4.938265 3.880997 14 H 2.897364 3.282088 2.805980 4.234847 3.715704 15 H 2.172241 2.791170 3.276211 3.737778 2.543436 16 H 2.877254 4.268006 4.850886 4.937757 4.441826 17 H 3.486007 4.685354 4.916812 5.582132 4.846993 18 H 3.404960 4.633802 4.594271 5.305779 5.302500 19 H 3.968428 5.445510 5.716686 6.014005 6.009520 20 H 2.843460 4.251192 4.822408 4.418127 4.934230 21 H 3.494956 4.725681 4.934607 4.900267 5.624857 22 H 2.172470 2.806155 2.647102 3.130786 3.815711 23 H 2.144880 2.770560 3.148197 2.559583 3.764363 11 12 13 14 15 11 H 0.000000 12 O 3.492416 0.000000 13 H 4.193052 0.974349 0.000000 14 H 3.898925 0.973703 1.565212 0.000000 15 H 2.358104 2.090991 2.358552 2.946123 0.000000 16 H 2.652365 3.514805 3.664208 3.943516 2.390183 17 H 3.763098 2.720041 2.490788 3.063305 2.519897 18 H 4.020705 3.143652 3.423548 2.710361 3.928284 19 H 4.129062 4.313931 4.481503 4.179665 4.303213 20 H 2.612349 4.658735 5.232860 4.643877 4.133046 21 H 3.768355 4.772267 5.379656 4.395398 5.003248 22 H 3.052568 3.150158 4.011435 2.689534 3.930098 23 H 2.434313 4.311033 5.197603 4.150472 4.290185 16 17 18 19 20 16 H 0.000000 17 H 1.740163 0.000000 18 H 3.067314 2.499836 0.000000 19 H 2.441136 2.521323 1.748328 0.000000 20 H 2.682873 3.831924 3.062243 2.475028 0.000000 21 H 3.827649 4.329059 2.463756 2.520602 1.755524 22 H 4.096265 4.211678 2.680557 3.826293 3.064100 23 H 4.208577 4.974591 3.820049 4.312819 2.469025 21 22 23 21 H 0.000000 22 H 2.461941 0.000000 23 H 2.517692 1.747930 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4847378 1.8533866 1.2930393 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 423.0305311247 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.38D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000046 0.000038 -0.000008 Rot= 1.000000 0.000003 0.000003 -0.000012 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6804108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1177 632. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-15 for 1163 564. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -350.924273776 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.74622380D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001604425 -0.000293212 -0.000685093 2 6 0.001044345 0.000036751 -0.000723112 3 6 0.000930398 -0.000392433 -0.000479964 4 6 0.001246517 -0.000461284 -0.000397605 5 6 0.004184821 -0.003249773 -0.001987874 6 6 0.001389088 0.000046796 -0.000508779 7 6 0.000328123 -0.000401420 -0.000611182 8 1 -0.000048370 -0.000046739 -0.000113874 9 1 0.000004922 0.000005019 0.000008437 10 1 0.000030009 -0.000054484 -0.000103820 11 1 0.000125754 -0.000042509 -0.000001809 12 8 -0.010378143 0.004465143 0.005474504 13 1 -0.000432148 0.000331837 -0.000218646 14 1 -0.000681943 0.000302867 0.000573899 15 1 0.000028505 0.000007573 0.000066110 16 1 0.000026951 -0.000066603 -0.000117101 17 1 0.000064956 -0.000067918 0.000091665 18 1 0.000030491 -0.000081029 0.000024237 19 1 0.000059759 -0.000013711 -0.000040366 20 1 0.000126227 0.000042015 -0.000099243 21 1 0.000038405 0.000039020 -0.000048366 22 1 0.000132827 -0.000049229 -0.000011483 23 1 0.000144082 -0.000056676 -0.000090535 ------------------------------------------------------------------- Cartesian Forces: Max 0.010378143 RMS 0.001710207 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.002004( 1) 3 C 2 -0.003257( 2) 1 -0.008026( 23) 4 C 3 -0.003421( 3) 2 -0.020197( 24) 1 0.019443( 44) 0 5 C 4 -0.002436( 4) 3 -0.008570( 25) 2 0.018064( 45) 0 6 C 1 0.001431( 5) 2 0.009168( 26) 3 0.017137( 46) 0 7 C 6 0.000741( 6) 1 -0.000692( 27) 2 -0.001428( 47) 0 8 H 7 0.000073( 7) 6 0.000186( 28) 1 0.000125( 48) 0 9 H 7 -0.000006( 8) 6 -0.000012( 29) 1 0.000013( 49) 0 10 H 7 0.000008( 9) 6 0.000205( 30) 1 0.000131( 50) 0 11 H 6 -0.000063( 10) 1 0.000168( 31) 2 0.000201( 51) 0 12 O 5 -0.013519( 11) 6 -0.009216( 32) 1 -0.013888( 52) 0 13 H 12 -0.000511( 12) 5 -0.000376( 33) 6 -0.000327( 53) 0 14 H 12 -0.000262( 13) 5 -0.001571( 34) 6 -0.000451( 54) 0 15 H 5 -0.000007( 14) 6 0.000146( 35) 1 0.000022( 55) 0 16 H 4 -0.000121( 15) 3 0.000101( 36) 2 -0.000082( 56) 0 17 H 4 0.000083( 16) 3 -0.000182( 37) 2 -0.000097( 57) 0 18 H 3 0.000075( 17) 2 0.000027( 38) 1 -0.000093( 58) 0 19 H 3 -0.000041( 18) 2 0.000122( 39) 1 0.000026( 59) 0 20 H 2 -0.000062( 19) 1 -0.000172( 40) 6 -0.000252( 60) 0 21 H 2 -0.000066( 20) 1 -0.000058( 41) 6 0.000023( 61) 0 22 H 1 0.000088( 21) 2 -0.000043( 42) 3 -0.000212( 62) 0 23 H 1 -0.000108( 22) 2 0.000287( 43) 3 -0.000065( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.020197029 RMS 0.005814088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.91D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.94D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.23D-09 Maximum DWI energy std dev = 0.000000100 at pt 47 Maximum DWI gradient std dev = 0.002914178 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 6.87501 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402020 -0.620701 -0.220225 2 6 0 -1.447720 -0.612039 1.311213 3 6 0 -0.035461 -0.621989 1.902572 4 6 0 0.810405 0.540600 1.368355 5 6 0 0.781105 0.714024 -0.127315 6 6 0 -0.565373 0.538672 -0.792379 7 6 0 -0.514074 0.563188 -2.320568 8 1 0 -0.066160 -0.347479 -2.722334 9 1 0 -1.525782 0.640711 -2.720917 10 1 0 0.061136 1.416416 -2.685745 11 1 0 -1.054230 1.472020 -0.470650 12 8 0 1.883682 -0.363540 -0.841973 13 1 0 2.769592 -0.233285 -0.457515 14 1 0 1.659417 -1.304256 -0.727529 15 1 0 1.299297 1.604382 -0.470285 16 1 0 0.405729 1.490545 1.741996 17 1 0 1.839363 0.503745 1.731974 18 1 0 0.452639 -1.575789 1.675709 19 1 0 -0.072105 -0.551310 2.991417 20 1 0 -1.984551 0.278117 1.657123 21 1 0 -2.009115 -1.477229 1.670748 22 1 0 -1.003757 -1.578418 -0.574387 23 1 0 -2.410657 -0.542963 -0.632289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532144 0.000000 3 C 2.524629 1.531104 0.000000 4 C 2.960917 2.535936 1.533783 0.000000 5 C 2.560500 2.965716 2.563621 1.505975 0.000000 6 C 1.539963 2.554951 2.981728 2.561550 1.511973 7 C 2.569335 3.929718 4.412326 3.919554 2.551588 8 H 2.849513 4.271791 4.633147 4.276772 2.928954 9 H 2.803558 4.222979 5.019175 4.710619 3.471869 10 H 3.517024 4.729371 5.021661 4.214757 2.749050 11 H 2.136153 2.770049 3.324898 2.779630 2.015166 12 O 3.353885 3.974444 3.358934 2.618195 1.699282 13 H 4.196278 4.588854 3.686384 2.787672 2.227219 14 H 3.177578 3.780203 3.202425 2.918397 2.281478 15 H 3.508652 3.953778 3.516924 2.179735 1.085766 16 H 3.402297 2.835791 2.164078 1.098073 2.058693 17 H 3.947407 3.496703 2.193478 1.091940 2.149670 18 H 2.818957 2.161721 1.095191 2.168310 2.932922 19 H 3.476799 2.172347 1.091752 2.146025 3.472107 20 H 2.161400 1.095546 2.160877 2.822067 3.320104 21 H 2.162865 1.092238 2.163444 3.480340 3.977430 22 H 1.096023 2.164827 2.826248 3.399362 2.939540 23 H 1.092332 2.170073 3.474669 3.943593 3.467328 6 7 8 9 10 6 C 0.000000 7 C 1.529246 0.000000 8 H 2.181560 1.091493 0.000000 9 H 2.156863 1.090799 1.762673 0.000000 10 H 2.178940 1.091888 1.768861 1.766710 0.000000 11 H 1.101649 2.130713 3.058911 2.444819 2.480681 12 O 2.610425 2.965519 2.708856 4.020372 3.144744 13 H 3.439482 3.858471 3.630968 4.933264 3.875855 14 H 2.889684 3.278595 2.805759 4.231073 3.713646 15 H 2.171744 2.792122 3.278103 3.738325 2.544923 16 H 2.876136 4.267371 4.850902 4.936654 4.441749 17 H 3.486593 4.686715 4.918989 5.583117 4.848845 18 H 3.405694 4.634651 4.595724 5.306349 5.303664 19 H 3.968436 5.445606 5.717389 6.013722 6.009981 20 H 2.842889 4.250363 4.821953 4.416920 4.933666 21 H 3.495032 4.725363 4.934630 4.899592 5.624780 22 H 2.172963 2.806316 2.647258 3.131235 3.815869 23 H 2.144910 2.769636 3.146930 2.558605 3.763723 11 12 13 14 15 11 H 0.000000 12 O 3.484034 0.000000 13 H 4.186867 0.974479 0.000000 14 H 3.890703 0.973827 1.566006 0.000000 15 H 2.357246 2.086235 2.353498 2.942114 0.000000 16 H 2.650967 3.506975 3.660230 3.934615 2.388642 17 H 3.763242 2.716497 2.490463 3.057842 2.520520 18 H 4.020778 3.139452 3.423629 2.702887 3.928818 19 H 4.128480 4.307580 4.480124 4.170809 4.302457 20 H 2.611191 4.649778 5.228298 4.633462 4.131404 21 H 3.767687 4.765285 5.377076 4.386317 5.002593 22 H 3.052618 3.144016 4.007643 2.681625 3.930026 23 H 2.434375 4.303198 5.192439 4.141755 4.289650 16 17 18 19 20 16 H 0.000000 17 H 1.740454 0.000000 18 H 3.067409 2.500126 0.000000 19 H 2.441014 2.520525 1.748142 0.000000 20 H 2.681534 3.831296 3.062223 2.475024 0.000000 21 H 3.826778 4.328832 2.463731 2.520616 1.755571 22 H 4.095218 4.211654 2.680304 3.825949 3.064036 23 H 4.207662 4.974737 3.819954 4.312788 2.469240 21 22 23 21 H 0.000000 22 H 2.462035 0.000000 23 H 2.517552 1.747823 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904425 1.8556959 1.2945899 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 423.2861349532 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.38D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000044 0.000036 -0.000011 Rot= 1.000000 0.000004 0.000002 -0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6813147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1177 632. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1309 402. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -350.924541693 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.74073991D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001596824 -0.000288364 -0.000681083 2 6 0.001046472 0.000030967 -0.000721259 3 6 0.000926719 -0.000382386 -0.000463045 4 6 0.001203316 -0.000428228 -0.000374103 5 6 0.003931902 -0.003030512 -0.001850964 6 6 0.001346779 0.000069700 -0.000494005 7 6 0.000324286 -0.000385067 -0.000602549 8 1 -0.000051131 -0.000047271 -0.000110166 9 1 0.000004930 0.000008532 0.000009323 10 1 0.000032182 -0.000055310 -0.000103654 11 1 0.000117367 -0.000039357 -0.000004431 12 8 -0.010053130 0.004193230 0.005287642 13 1 -0.000421601 0.000305701 -0.000219629 14 1 -0.000665967 0.000287011 0.000554472 15 1 0.000028488 0.000006853 0.000065115 16 1 0.000029346 -0.000063483 -0.000105079 17 1 0.000065433 -0.000064949 0.000082014 18 1 0.000034373 -0.000077030 0.000022012 19 1 0.000059059 -0.000014584 -0.000039014 20 1 0.000125489 0.000040842 -0.000099010 21 1 0.000039003 0.000038224 -0.000048695 22 1 0.000136545 -0.000045599 -0.000013965 23 1 0.000143316 -0.000058920 -0.000089927 ------------------------------------------------------------------- Cartesian Forces: Max 0.010053130 RMS 0.001643589 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001955( 1) 3 C 2 -0.003185( 2) 1 -0.007889( 23) 4 C 3 -0.003436( 3) 2 -0.019892( 24) 1 0.018642( 44) 0 5 C 4 -0.002395( 4) 3 -0.008672( 25) 2 0.017507( 45) 0 6 C 1 0.001422( 5) 2 0.009013( 26) 3 0.016797( 46) 0 7 C 6 0.000730( 6) 1 -0.000663( 27) 2 -0.001380( 47) 0 8 H 7 0.000071( 7) 6 0.000179( 28) 1 0.000131( 48) 0 9 H 7 -0.000006( 8) 6 -0.000013( 29) 1 0.000020( 49) 0 10 H 7 0.000009( 9) 6 0.000203( 30) 1 0.000135( 50) 0 11 H 6 -0.000060( 10) 1 0.000160( 31) 2 0.000183( 51) 0 12 O 5 -0.013006( 11) 6 -0.009411( 32) 1 -0.013911( 52) 0 13 H 12 -0.000500( 12) 5 -0.000339( 33) 6 -0.000301( 53) 0 14 H 12 -0.000246( 13) 5 -0.001528( 34) 6 -0.000436( 54) 0 15 H 5 -0.000007( 14) 6 0.000144( 35) 1 0.000020( 55) 0 16 H 4 -0.000113( 15) 3 0.000093( 36) 2 -0.000065( 56) 0 17 H 4 0.000082( 16) 3 -0.000169( 37) 2 -0.000083( 57) 0 18 H 3 0.000074( 17) 2 0.000033( 38) 1 -0.000083( 58) 0 19 H 3 -0.000040( 18) 2 0.000121( 39) 1 0.000028( 59) 0 20 H 2 -0.000062( 19) 1 -0.000172( 40) 6 -0.000250( 60) 0 21 H 2 -0.000066( 20) 1 -0.000059( 41) 6 0.000025( 61) 0 22 H 1 0.000087( 21) 2 -0.000036( 42) 3 -0.000221( 62) 0 23 H 1 -0.000108( 22) 2 0.000285( 43) 3 -0.000070( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019891723 RMS 0.005692874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.80D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.53D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.20D-09 Maximum DWI energy std dev = 0.000000108 at pt 47 Maximum DWI gradient std dev = 0.003113756 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 6.94593 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400644 -0.620948 -0.220811 2 6 0 -1.446815 -0.612016 1.310591 3 6 0 -0.034661 -0.622316 1.902178 4 6 0 0.811423 0.540248 1.368046 5 6 0 0.784386 0.711503 -0.128850 6 6 0 -0.564234 0.538745 -0.792799 7 6 0 -0.513795 0.562864 -2.321083 8 1 0 -0.066693 -0.347976 -2.723446 9 1 0 -1.525733 0.640818 -2.720818 10 1 0 0.061481 1.415844 -2.686810 11 1 0 -1.053066 1.471615 -0.470717 12 8 0 1.877262 -0.360922 -0.838621 13 1 0 2.765602 -0.230222 -0.459641 14 1 0 1.652649 -1.301406 -0.721922 15 1 0 1.299620 1.604532 -0.469645 16 1 0 0.406045 1.489903 1.740984 17 1 0 1.840032 0.503094 1.732760 18 1 0 0.453003 -1.576551 1.675929 19 1 0 -0.071499 -0.551468 2.991023 20 1 0 -1.983266 0.278532 1.656107 21 1 0 -2.008710 -1.476844 1.670246 22 1 0 -1.002331 -1.578867 -0.574539 23 1 0 -2.409189 -0.543583 -0.633211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532124 0.000000 3 C 2.524479 1.531098 0.000000 4 C 2.960757 2.535873 1.533854 0.000000 5 C 2.560906 2.966808 2.564173 1.506903 0.000000 6 C 1.540013 2.554888 2.981847 2.561579 1.513093 7 C 2.568862 3.929367 4.412500 3.919998 2.552107 8 H 2.849055 4.271757 4.633863 4.277889 2.928951 9 H 2.803165 4.222331 5.019054 4.710757 3.472743 10 H 3.516743 4.729311 5.022166 4.215559 2.749881 11 H 2.135903 2.769407 3.324504 2.779355 2.017641 12 O 3.345740 3.966315 3.351978 2.611034 1.687676 13 H 4.191338 4.585188 3.684210 2.784399 2.218442 14 H 3.168081 3.770020 3.192817 2.909865 2.270995 15 H 3.508006 3.952876 3.516347 2.179024 1.085867 16 H 3.401243 2.834853 2.163718 1.097843 2.060419 17 H 3.947391 3.496436 2.193108 1.091986 2.150213 18 H 2.819008 2.161737 1.095249 2.168892 2.932956 19 H 3.476685 2.172329 1.091769 2.146031 3.472930 20 H 2.161327 1.095554 2.160819 2.821660 3.321662 21 H 2.162961 1.092247 2.163534 3.480393 3.978315 22 H 1.096077 2.164735 2.825863 3.399115 2.938841 23 H 1.092347 2.170072 3.474591 3.943610 3.468219 6 7 8 9 10 6 C 0.000000 7 C 1.529306 0.000000 8 H 2.182021 1.091524 0.000000 9 H 2.156886 1.090818 1.762532 0.000000 10 H 2.179013 1.091913 1.768851 1.766656 0.000000 11 H 1.101335 2.130844 3.059188 2.444707 2.481208 12 O 2.602385 2.961119 2.707710 4.015785 3.141618 13 H 3.433674 3.853361 3.627750 4.928204 3.870669 14 H 2.881970 3.275103 2.805577 4.227285 3.711610 15 H 2.171240 2.793093 3.280049 3.738870 2.546451 16 H 2.875100 4.266836 4.851022 4.935625 4.441797 17 H 3.487151 4.688040 4.921148 5.584058 4.850665 18 H 3.406445 4.635504 4.597170 5.306930 5.304828 19 H 3.968459 5.445717 5.718093 6.013442 6.010473 20 H 2.842272 4.249498 4.821436 4.415662 4.933092 21 H 3.495097 4.725027 4.934602 4.898898 5.624702 22 H 2.173441 2.806438 2.647322 3.131687 3.815977 23 H 2.144938 2.768692 3.145572 2.557616 3.763088 11 12 13 14 15 11 H 0.000000 12 O 3.475683 0.000000 13 H 4.180741 0.974605 0.000000 14 H 3.882479 0.973950 1.566808 0.000000 15 H 2.356438 2.081544 2.348516 2.938154 0.000000 16 H 2.649709 3.499200 3.656377 3.925727 2.387152 17 H 3.763425 2.712916 2.490192 3.052343 2.521071 18 H 4.020901 3.135160 3.423649 2.695282 3.929317 19 H 4.127952 4.301181 4.478775 4.161858 4.301689 20 H 2.610000 4.640717 5.223694 4.622890 4.129702 21 H 3.767013 4.758201 5.374434 4.377077 5.001905 22 H 3.052670 3.137704 4.003668 2.673505 3.929886 23 H 2.434440 4.295256 5.187174 4.132880 4.289104 16 17 18 19 20 16 H 0.000000 17 H 1.740741 0.000000 18 H 3.067503 2.500400 0.000000 19 H 2.440869 2.519777 1.747962 0.000000 20 H 2.680192 3.830655 3.062210 2.475027 0.000000 21 H 3.825916 4.328611 2.463738 2.520627 1.755617 22 H 4.094205 4.211557 2.680038 3.825602 3.063975 23 H 4.206829 4.974860 3.819855 4.312764 2.469466 21 22 23 21 H 0.000000 22 H 2.462166 0.000000 23 H 2.517394 1.747714 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4962094 1.8579864 1.2961690 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 423.5447015812 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.38D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000042 0.000033 -0.000014 Rot= 1.000000 0.000003 0.000001 -0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6786048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1280 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1503 1483. Error on total polarization charges = 0.01084 SCF Done: E(RB3LYP) = -350.924798076 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.73493495D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001584795 -0.000282376 -0.000674981 2 6 0.001046539 0.000023213 -0.000717256 3 6 0.000921670 -0.000371784 -0.000446259 4 6 0.001153039 -0.000388617 -0.000344622 5 6 0.003640540 -0.002774177 -0.001694489 6 6 0.001291474 0.000097777 -0.000476617 7 6 0.000321345 -0.000364988 -0.000590557 8 1 -0.000053133 -0.000047512 -0.000105234 9 1 0.000005296 0.000012157 0.000009802 10 1 0.000034600 -0.000055836 -0.000102870 11 1 0.000107125 -0.000035717 -0.000007424 12 8 -0.009668032 0.003872448 0.005063371 13 1 -0.000408895 0.000277217 -0.000220288 14 1 -0.000645322 0.000268716 0.000535582 15 1 0.000028353 0.000006809 0.000063363 16 1 0.000031663 -0.000059885 -0.000091189 17 1 0.000065787 -0.000061354 0.000071412 18 1 0.000038621 -0.000072985 0.000018470 19 1 0.000058473 -0.000016114 -0.000037629 20 1 0.000124223 0.000039157 -0.000098266 21 1 0.000039847 0.000036921 -0.000049026 22 1 0.000139858 -0.000041357 -0.000016212 23 1 0.000142133 -0.000061713 -0.000089080 ------------------------------------------------------------------- Cartesian Forces: Max 0.009668032 RMS 0.001565476 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001893( 1) 3 C 2 -0.003097( 2) 1 -0.007726( 23) 4 C 3 -0.003442( 3) 2 -0.019506( 24) 1 0.017722( 44) 0 5 C 4 -0.002343( 4) 3 -0.008763( 25) 2 0.016849( 45) 0 6 C 1 0.001408( 5) 2 0.008816( 26) 3 0.016398( 46) 0 7 C 6 0.000715( 6) 1 -0.000617( 27) 2 -0.001330( 47) 0 8 H 7 0.000068( 7) 6 0.000170( 28) 1 0.000134( 48) 0 9 H 7 -0.000006( 8) 6 -0.000014( 29) 1 0.000027( 49) 0 10 H 7 0.000009( 9) 6 0.000201( 30) 1 0.000139( 50) 0 11 H 6 -0.000056( 10) 1 0.000151( 31) 2 0.000162( 51) 0 12 O 5 -0.012399( 11) 6 -0.009615( 32) 1 -0.013931( 52) 0 13 H 12 -0.000487( 12) 5 -0.000299( 33) 6 -0.000272( 53) 0 14 H 12 -0.000229( 13) 5 -0.001477( 34) 6 -0.000425( 54) 0 15 H 5 -0.000006( 14) 6 0.000141( 35) 1 0.000019( 55) 0 16 H 4 -0.000103( 15) 3 0.000084( 36) 2 -0.000046( 56) 0 17 H 4 0.000080( 16) 3 -0.000153( 37) 2 -0.000067( 57) 0 18 H 3 0.000074( 17) 2 0.000039( 38) 1 -0.000071( 58) 0 19 H 3 -0.000038( 18) 2 0.000120( 39) 1 0.000031( 59) 0 20 H 2 -0.000063( 19) 1 -0.000170( 40) 6 -0.000246( 60) 0 21 H 2 -0.000066( 20) 1 -0.000060( 41) 6 0.000028( 61) 0 22 H 1 0.000085( 21) 2 -0.000030( 42) 3 -0.000230( 62) 0 23 H 1 -0.000108( 22) 2 0.000283( 43) 3 -0.000075( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019505720 RMS 0.005549599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 4.87D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.24D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.15D-09 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.003385041 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 7.01685 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399206 -0.621202 -0.221423 2 6 0 -1.445862 -0.612000 1.309939 3 6 0 -0.033823 -0.622651 1.901778 4 6 0 0.812448 0.539915 1.367750 5 6 0 0.787564 0.709094 -0.130319 6 6 0 -0.563090 0.538851 -0.793226 7 6 0 -0.513502 0.562543 -2.321614 8 1 0 -0.067273 -0.348502 -2.724559 9 1 0 -1.525677 0.640970 -2.720712 10 1 0 0.061874 1.415238 -2.687921 11 1 0 -1.051961 1.471230 -0.470823 12 8 0 1.870775 -0.358398 -0.835252 13 1 0 2.761561 -0.227305 -0.461882 14 1 0 1.645756 -1.298618 -0.716212 15 1 0 1.299954 1.604688 -0.468988 16 1 0 0.406403 1.489266 1.740076 17 1 0 1.840740 0.502450 1.733469 18 1 0 0.453433 -1.577305 1.676118 19 1 0 -0.070865 -0.551656 2.990623 20 1 0 -1.981927 0.278949 1.655047 21 1 0 -2.008272 -1.476454 1.669712 22 1 0 -1.000788 -1.579295 -0.574724 23 1 0 -2.407656 -0.544268 -0.634173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532101 0.000000 3 C 2.524333 1.531091 0.000000 4 C 2.960588 2.535786 1.533923 0.000000 5 C 2.561240 2.967798 2.564690 1.507797 0.000000 6 C 1.540055 2.554808 2.981988 2.561625 1.514165 7 C 2.568370 3.928998 4.412688 3.920467 2.552650 8 H 2.848526 4.271664 4.634573 4.279040 2.929050 9 H 2.802770 4.221665 5.018942 4.710898 3.473594 10 H 3.516455 4.729254 5.022697 4.216399 2.750744 11 H 2.135662 2.768776 3.324181 2.779158 2.020061 12 O 3.337458 3.958060 3.344945 2.603890 1.676250 13 H 4.186282 4.581457 3.682031 2.781227 2.209851 14 H 3.158402 3.759632 3.183046 2.901293 2.260679 15 H 3.507327 3.951935 3.515754 2.178304 1.085969 16 H 3.400262 2.833941 2.163363 1.097619 2.062118 17 H 3.947334 3.496158 2.192752 1.092034 2.150718 18 H 2.819054 2.161763 1.095310 2.169471 2.932998 19 H 3.476574 2.172315 1.091786 2.146040 3.473711 20 H 2.161244 1.095562 2.160757 2.821201 3.323047 21 H 2.163056 1.092256 2.163628 3.480430 3.979125 22 H 1.096130 2.164650 2.825465 3.398836 2.938098 23 H 1.092361 2.170071 3.474518 3.943630 3.469036 6 7 8 9 10 6 C 0.000000 7 C 1.529376 0.000000 8 H 2.182493 1.091553 0.000000 9 H 2.156897 1.090838 1.762388 0.000000 10 H 2.179106 1.091937 1.768842 1.766602 0.000000 11 H 1.101031 2.130981 3.059471 2.444533 2.481791 12 O 2.594325 2.956717 2.706585 4.011181 3.138517 13 H 3.427840 3.848181 3.624458 4.923070 3.865424 14 H 2.874234 3.271640 2.805466 4.223506 3.709627 15 H 2.170731 2.794085 3.282052 3.739412 2.548018 16 H 2.874165 4.266423 4.851261 4.934691 4.441997 17 H 3.487680 4.689324 4.923275 5.584951 4.852446 18 H 3.407212 4.636353 4.598591 5.307516 5.305984 19 H 3.968501 5.445845 5.718792 6.013167 6.011003 20 H 2.841600 4.248592 4.820845 4.414351 4.932509 21 H 3.495149 4.724672 4.934508 4.898184 5.624620 22 H 2.173905 2.806517 2.647279 3.132148 3.816029 23 H 2.144963 2.767725 3.144110 2.556623 3.762462 11 12 13 14 15 11 H 0.000000 12 O 3.467381 0.000000 13 H 4.174692 0.974726 0.000000 14 H 3.874268 0.974073 1.567615 0.000000 15 H 2.355699 2.076943 2.343618 2.934260 0.000000 16 H 2.648627 3.491499 3.652671 3.916841 2.385732 17 H 3.763663 2.709297 2.489984 3.046769 2.521546 18 H 4.021086 3.130747 3.423595 2.687479 3.929778 19 H 4.127496 4.294722 4.477458 4.152754 4.300915 20 H 2.608773 4.631535 5.219039 4.612122 4.127936 21 H 3.766333 4.750990 5.371720 4.367628 5.001183 22 H 3.052724 3.131188 3.999485 2.665144 3.929674 23 H 2.434507 4.287184 5.181790 4.123823 4.288550 16 17 18 19 20 16 H 0.000000 17 H 1.741027 0.000000 18 H 3.067599 2.500658 0.000000 19 H 2.440700 2.519089 1.747789 0.000000 20 H 2.678847 3.829998 3.062205 2.475041 0.000000 21 H 3.825063 4.328397 2.463778 2.520636 1.755662 22 H 4.093233 4.211377 2.679748 3.825245 3.063917 23 H 4.206097 4.974959 3.819743 4.312748 2.469709 21 22 23 21 H 0.000000 22 H 2.462335 0.000000 23 H 2.517214 1.747597 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5020431 1.8602541 1.2977836 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 423.8061973206 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.38D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= -0.000039 0.000029 -0.000018 Rot= 1.000000 0.000003 0.000000 -0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6768012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 785 102. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-15 for 1266 415. Error on total polarization charges = 0.01084 SCF Done: E(RB3LYP) = -350.925041118 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.72885251D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 9.07D-02 7.82D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 4.00D-03 9.71D-03. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 5.10D-05 9.44D-04. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 1.82D-07 4.30D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.91D-10 2.15D-06. 38 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.39D-13 5.53D-08. 1 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 1.71D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 369 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001565946 -0.000274418 -0.000666261 2 6 0.001044054 0.000013330 -0.000710658 3 6 0.000915177 -0.000360922 -0.000429855 4 6 0.001095106 -0.000341904 -0.000308668 5 6 0.003311146 -0.002481790 -0.001519129 6 6 0.001221799 0.000131333 -0.000456413 7 6 0.000319567 -0.000340662 -0.000574746 8 1 -0.000054147 -0.000047379 -0.000098916 9 1 0.000006085 0.000015809 0.000009764 10 1 0.000037242 -0.000055956 -0.000101337 11 1 0.000094889 -0.000031626 -0.000010752 12 8 -0.009219552 0.003501812 0.004800302 13 1 -0.000394110 0.000246700 -0.000220681 14 1 -0.000617559 0.000247162 0.000516616 15 1 0.000028312 0.000007532 0.000060597 16 1 0.000033788 -0.000055756 -0.000075432 17 1 0.000065927 -0.000057044 0.000059948 18 1 0.000042853 -0.000068372 0.000013872 19 1 0.000058023 -0.000018431 -0.000036216 20 1 0.000122359 0.000036914 -0.000096891 21 1 0.000040930 0.000035056 -0.000049326 22 1 0.000141851 -0.000036588 -0.000018015 23 1 0.000140314 -0.000064800 -0.000087804 ------------------------------------------------------------------- Cartesian Forces: Max 0.009219552 RMS 0.001475747 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001818( 1) 3 C 2 -0.002991( 2) 1 -0.007529( 23) 4 C 3 -0.003437( 3) 2 -0.019025( 24) 1 0.016676( 44) 0 5 C 4 -0.002276( 4) 3 -0.008833( 25) 2 0.016082( 45) 0 6 C 1 0.001387( 5) 2 0.008570( 26) 3 0.015934( 46) 0 7 C 6 0.000695( 6) 1 -0.000553( 27) 2 -0.001278( 47) 0 8 H 7 0.000065( 7) 6 0.000159( 28) 1 0.000136( 48) 0 9 H 7 -0.000006( 8) 6 -0.000012( 29) 1 0.000034( 49) 0 10 H 7 0.000010( 9) 6 0.000196( 30) 1 0.000142( 50) 0 11 H 6 -0.000051( 10) 1 0.000139( 31) 2 0.000137( 51) 0 12 O 5 -0.011693( 11) 6 -0.009813( 32) 1 -0.013938( 52) 0 13 H 12 -0.000472( 12) 5 -0.000255( 33) 6 -0.000242( 53) 0 14 H 12 -0.000211( 13) 5 -0.001413( 34) 6 -0.000418( 54) 0 15 H 5 -0.000004( 14) 6 0.000136( 35) 1 0.000018( 55) 0 16 H 4 -0.000092( 15) 3 0.000073( 36) 2 -0.000025( 56) 0 17 H 4 0.000079( 16) 3 -0.000135( 37) 2 -0.000051( 57) 0 18 H 3 0.000073( 17) 2 0.000045( 38) 1 -0.000057( 58) 0 19 H 3 -0.000037( 18) 2 0.000119( 39) 1 0.000035( 59) 0 20 H 2 -0.000063( 19) 1 -0.000166( 40) 6 -0.000241( 60) 0 21 H 2 -0.000065( 20) 1 -0.000061( 41) 6 0.000031( 61) 0 22 H 1 0.000082( 21) 2 -0.000024( 42) 3 -0.000237( 62) 0 23 H 1 -0.000107( 22) 2 0.000280( 43) 3 -0.000082( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019024618 RMS 0.005381683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.22D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.15D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.72D-09 Maximum DWI energy std dev = 0.000000138 at pt 33 Maximum DWI gradient std dev = 0.002762259 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 7.08777 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Maximum number of steps reached. 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 -1.520986 -0.593691 -0.178373 2 6 0 -1.520580 -0.594159 1.353384 3 6 0 -0.094788 -0.594424 1.909209 4 6 0 0.696988 0.617760 1.409388 5 6 0 0.487486 0.918558 -0.030410 6 6 0 -0.586865 0.433202 -0.786286 7 6 0 -0.630913 0.633963 -2.280789 8 1 0 -0.282839 -0.288490 -2.751175 9 1 0 -1.650621 0.817831 -2.617402 10 1 0 0.012314 1.450573 -2.605925 11 1 0 -0.813279 1.525540 -0.257171 12 8 0 2.464495 -0.596086 -1.038042 13 1 0 3.279155 -0.685437 -0.527714 14 1 0 2.229109 -1.499532 -1.283767 15 1 0 1.151491 1.630391 -0.508993 16 1 0 0.457945 1.526604 1.975344 17 1 0 1.775213 0.490008 1.536780 18 1 0 0.417963 -1.508731 1.597962 19 1 0 -0.106371 -0.591214 2.999711 20 1 0 -2.062187 0.284072 1.719805 21 1 0 -2.066613 -1.468723 1.709794 22 1 0 -1.187998 -1.564041 -0.562497 23 1 0 -2.526031 -0.436528 -0.573667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531756 0.000000 3 C 2.528248 1.530302 0.000000 4 C 2.984628 2.527744 1.531705 0.000000 5 C 2.518481 2.869761 2.527900 1.485729 0.000000 6 C 1.515470 2.550584 2.926405 2.550162 1.400410 7 C 2.592203 3.937893 4.399142 3.921861 2.529035 8 H 2.871492 4.298004 4.674199 4.369398 3.074561 9 H 2.821004 4.216369 4.990520 4.665441 3.357704 10 H 3.524633 4.712411 4.957814 4.157535 2.672472 11 H 2.235665 2.754502 3.115073 2.425364 1.453217 12 O 4.077142 4.647552 3.903360 3.253831 2.686638 13 H 4.813710 5.155998 4.162976 3.481132 3.257840 14 H 4.013186 4.672733 4.051520 3.752787 3.232849 15 H 3.492561 3.944240 3.514358 2.216344 1.084735 16 H 3.612522 2.966316 2.192863 1.097016 2.096102 17 H 3.870540 3.474378 2.193536 1.093215 2.073157 18 H 2.784274 2.157361 1.093502 2.152994 2.923724 19 H 3.478700 2.170343 1.090568 2.153168 3.437108 20 H 2.160195 1.094939 2.162935 2.796560 3.157001 21 H 2.151409 1.090891 2.166163 3.475794 3.905233 22 H 1.095450 2.172989 2.871341 3.493102 3.041983 23 H 1.091364 2.179290 3.478585 3.928344 3.348533 6 7 8 9 10 6 C 0.000000 7 C 1.508571 0.000000 8 H 2.115197 1.092400 0.000000 9 H 2.152325 1.089458 1.764276 0.000000 10 H 2.169135 1.089177 1.769902 1.779283 0.000000 11 H 1.234677 2.218828 3.129237 2.602438 2.490757 12 O 3.230110 3.555136 3.252273 4.629008 3.558126 13 H 4.032905 4.483606 4.217718 5.561412 4.421962 14 H 3.451472 3.704805 3.151157 4.711801 3.919873 15 H 2.128857 2.703534 3.281278 3.599649 2.393153 16 H 3.148612 4.482978 5.116963 5.103109 4.603520 17 H 3.313499 4.514865 4.819564 5.394537 4.603531 18 H 3.235030 4.553679 4.571116 5.240346 5.157005 19 H 3.951465 5.446089 5.761551 5.993503 5.967088 20 H 2.911925 4.263299 4.845985 4.389265 4.937228 21 H 3.469494 4.733632 4.947226 4.911823 5.609782 22 H 2.097718 2.845011 2.690103 3.179618 3.834611 23 H 2.135885 2.766168 3.129755 2.552765 3.759577 11 12 13 14 15 11 H 0.000000 12 O 3.981815 0.000000 13 H 4.659359 0.965448 0.000000 14 H 4.411472 0.965403 1.528713 0.000000 15 H 1.983615 2.638384 3.144895 3.399699 0.000000 16 H 2.569072 4.196730 4.372374 4.787101 2.581416 17 H 3.315249 2.878266 2.811698 3.481347 2.423776 18 H 3.763546 3.459730 3.658242 3.403630 3.851157 19 H 3.948119 4.786734 4.890132 4.962630 4.339211 20 H 2.647536 5.373196 5.875476 5.533345 4.136162 21 H 3.795445 5.370571 5.847839 5.235990 4.988358 22 H 3.127163 3.808383 4.552868 3.492995 3.959857 23 H 2.623623 5.014624 5.810702 4.923980 4.219065 16 17 18 19 20 16 H 0.000000 17 H 1.732647 0.000000 18 H 3.058967 2.416781 0.000000 19 H 2.419284 2.617168 1.755467 0.000000 20 H 2.821391 3.847277 3.062700 2.495896 0.000000 21 H 3.926308 4.315807 2.487413 2.505286 1.752829 22 H 4.324564 4.172134 2.692537 3.847809 3.064087 23 H 4.388104 4.879873 3.812177 4.318300 2.448353 21 22 23 21 H 0.000000 22 H 2.438105 0.000000 23 H 2.547682 1.749784 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0686158 1.6362162 1.1453330 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6272865662 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 8.77D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.004002 -0.001969 -0.002392 Rot= 0.999973 -0.002984 -0.003694 0.005613 Ang= -0.84 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8246892. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 285. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1645 288. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 285. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-15 for 1649 276. Error on total polarization charges = 0.01059 SCF Done: E(RB3LYP) = -350.907880775 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.86923568D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000016046 0.000139025 -0.000061689 2 6 0.000038626 -0.000019008 0.000060925 3 6 -0.000044656 0.000031604 -0.000117916 4 6 -0.000052504 0.000180017 0.000176518 5 6 -0.000633784 0.000504815 0.000025932 6 6 0.000310381 -0.000730606 -0.000359009 7 6 -0.000057468 0.000024970 0.000204106 8 1 -0.000065271 0.000046170 0.000010738 9 1 -0.000030576 0.000005500 0.000019813 10 1 0.000031682 -0.000008656 0.000153479 11 1 0.000307169 0.000264827 -0.000002902 12 8 0.000279360 -0.000219423 -0.000118932 13 1 0.000039694 0.000003498 -0.000088394 14 1 -0.000033218 -0.000039337 0.000007462 15 1 -0.000008576 -0.000026258 -0.000072997 16 1 0.000021102 -0.000004915 0.000002896 17 1 -0.000015455 -0.000023500 0.000062061 18 1 -0.000007366 -0.000047622 -0.000006735 19 1 -0.000014050 -0.000023169 -0.000003974 20 1 -0.000030809 -0.000128647 0.000123375 21 1 -0.000004897 -0.000000986 -0.000009468 22 1 -0.000016144 0.000057957 -0.000001683 23 1 0.000002807 0.000013743 -0.000003607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730606 RMS 0.000169158 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000112( 1) 3 C 2 -0.000423( 2) 1 -0.001255( 23) 4 C 3 0.000169( 3) 2 -0.001262( 24) 1 0.000594( 44) 0 5 C 4 0.000455( 4) 3 -0.000098( 25) 2 0.000484( 45) 0 6 C 1 -0.000085( 5) 2 -0.000329( 26) 3 0.001994( 46) 0 7 C 6 -0.000373( 6) 1 0.000241( 27) 2 0.000597( 47) 0 8 H 7 -0.000064( 7) 6 0.000037( 28) 1 0.000089( 48) 0 9 H 7 0.000023( 8) 6 -0.000058( 29) 1 0.000007( 49) 0 10 H 7 -0.000034( 9) 6 -0.000314( 30) 1 0.000026( 50) 0 11 H 6 0.000172( 10) 1 0.000771( 31) 2 0.000341( 51) 0 12 O 5 0.000429( 11) 6 -0.000398( 32) 1 0.000097( 52) 0 13 H 12 -0.000014( 12) 5 0.000139( 33) 6 -0.000094( 53) 0 14 H 12 0.000043( 13) 5 -0.000049( 34) 6 -0.000019( 54) 0 15 H 5 0.000010( 14) 6 -0.000137( 35) 1 -0.000072( 55) 0 16 H 4 -0.000007( 15) 3 0.000020( 36) 2 0.000035( 56) 0 17 H 4 -0.000005( 16) 3 -0.000100( 37) 2 -0.000091( 57) 0 18 H 3 0.000038( 17) 2 -0.000048( 38) 1 -0.000037( 58) 0 19 H 3 -0.000004( 18) 2 -0.000029( 39) 1 0.000045( 59) 0 20 H 2 -0.000047( 19) 1 0.000305( 40) 6 0.000183( 60) 0 21 H 2 0.000000( 20) 1 -0.000021( 41) 6 -0.000007( 61) 0 22 H 1 -0.000056( 21) 2 0.000047( 42) 3 -0.000007( 62) 0 23 H 1 0.000001( 22) 2 0.000007( 43) 3 0.000027( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001993962 RMS 0.000403700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 1.85D-04 Err= 3.14D-04 PEZero: N= 3 I= 2 D= 1.85D-04 Err= 2.09D-04 PEZero: N= 3 I= 1 D= 3.69D-04 Err= 4.95D-07 PEZero: N= 4 I= 3 D= 9.24D-05 Err= 1.57D-04 PEZero: N= 4 I= 2 D= 2.77D-04 Err= 2.35D-07 PEZero: N= 4 I= 1 D= 4.62D-04 Err= 1.52D-08 Maximum DWI energy std dev = 0.000001452 at pt 70 Maximum DWI gradient std dev = 1.042508592 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.520993 -0.593443 -0.178342 2 6 0 -1.520562 -0.594463 1.353502 3 6 0 -0.094836 -0.594415 1.909155 4 6 0 0.696965 0.617841 1.409411 5 6 0 0.487521 0.918566 -0.030472 6 6 0 -0.587062 0.433448 -0.786296 7 6 0 -0.630747 0.633827 -2.280648 8 1 0 -0.282897 -0.288593 -2.751058 9 1 0 -1.650328 0.818028 -2.617554 10 1 0 0.012982 1.450388 -2.604785 11 1 0 -0.812513 1.527313 -0.259237 12 8 0 2.464467 -0.596163 -1.038201 13 1 0 3.279682 -0.685345 -0.528773 14 1 0 2.228110 -1.499741 -1.282602 15 1 0 1.151950 1.629722 -0.509526 16 1 0 0.457479 1.526864 1.974863 17 1 0 1.775081 0.490355 1.537849 18 1 0 0.417912 -1.508869 1.598132 19 1 0 -0.106509 -0.591197 2.999669 20 1 0 -2.062903 0.282681 1.721224 21 1 0 -2.066047 -1.469585 1.709426 22 1 0 -1.187536 -1.563535 -0.562568 23 1 0 -2.526090 -0.436762 -0.573660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531845 0.000000 3 C 2.528156 1.530178 0.000000 4 C 2.984545 2.527892 1.531750 0.000000 5 C 2.518366 2.870024 2.527925 1.485788 0.000000 6 C 1.515368 2.550835 2.926473 2.550266 1.400478 7 C 2.591991 3.937958 4.398890 3.921685 2.528812 8 H 2.871355 4.297998 4.674022 4.369355 3.074470 9 H 2.821122 4.216783 4.990556 4.665438 3.357603 10 H 3.523911 4.711816 4.956663 4.156289 2.671163 11 H 2.237430 2.757570 3.117485 2.426942 1.453614 12 O 4.077163 4.647656 3.903453 3.254024 2.686678 13 H 4.814325 5.156894 4.164029 3.482137 3.258374 14 H 4.012049 4.671308 4.050063 3.751732 3.231979 15 H 3.492387 3.944641 3.514439 2.216582 1.084759 16 H 3.611972 2.966271 2.192987 1.097001 2.095781 17 H 3.870922 3.474490 2.193442 1.093198 2.073838 18 H 2.784460 2.157235 1.093559 2.153226 2.923976 19 H 3.478581 2.170120 1.090581 2.153198 3.437151 20 H 2.160928 1.094868 2.162846 2.797576 3.158710 21 H 2.151367 1.090905 2.165984 3.475859 3.905281 22 H 1.095400 2.172862 2.870993 3.492627 3.041343 23 H 1.091350 2.179428 3.478537 3.928466 3.348704 6 7 8 9 10 6 C 0.000000 7 C 1.508360 0.000000 8 H 2.115219 1.092311 0.000000 9 H 2.152195 1.089487 1.764171 0.000000 10 H 2.168208 1.089139 1.770027 1.779506 0.000000 11 H 1.234974 2.217535 3.128447 2.601284 2.487762 12 O 3.230384 3.554841 3.252152 4.628804 3.557012 13 H 4.033574 4.483384 4.217575 5.561306 4.420692 14 H 3.450902 3.704223 3.150936 4.711308 3.918957 15 H 2.128811 2.703088 3.280730 3.599359 2.391552 16 H 3.148114 4.482312 5.116480 5.102508 4.601804 17 H 3.314303 4.515474 4.820452 5.395198 4.603050 18 H 3.235438 4.553654 4.571178 5.240618 5.156131 19 H 3.951500 5.445848 5.761384 5.993537 5.965924 20 H 2.913502 4.264898 4.847276 4.391106 4.938339 21 H 3.469519 4.733405 4.946745 4.912103 5.609013 22 H 2.097275 2.844330 2.689487 3.179463 3.833487 23 H 2.135956 2.766279 3.129686 2.553226 3.759480 11 12 13 14 15 11 H 0.000000 12 O 3.981775 0.000000 13 H 4.659889 0.965425 0.000000 14 H 4.410864 0.965427 1.528824 0.000000 15 H 1.982990 2.637568 3.144384 3.398427 0.000000 16 H 2.569840 4.196880 4.373430 4.786079 2.581677 17 H 3.316691 2.879550 2.813720 3.481474 2.424499 18 H 3.765921 3.460011 3.659459 3.402283 3.851206 19 H 3.950568 4.786892 4.891324 4.961224 4.339429 20 H 2.652321 5.374372 5.877310 5.532883 4.138363 21 H 3.798470 5.370091 5.848195 5.233825 4.988483 22 H 3.128257 3.807777 4.552845 3.491297 3.958901 23 H 2.625413 5.014665 5.811264 4.922900 4.219294 16 17 18 19 20 16 H 0.000000 17 H 1.732457 0.000000 18 H 3.059275 2.417114 0.000000 19 H 2.419605 2.616687 1.755404 0.000000 20 H 2.822171 3.847970 3.062555 2.495108 0.000000 21 H 3.926493 4.315677 2.486761 2.505211 1.752308 22 H 4.323793 4.172207 2.692411 3.847543 3.064390 23 H 4.387764 4.880378 3.812249 4.318206 2.449210 21 22 23 21 H 0.000000 22 H 2.437738 0.000000 23 H 2.547713 1.749705 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0687215 1.6360937 1.1453435 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6246951849 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 8.78D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000016 -0.000009 0.000005 Rot= 1.000000 -0.000003 0.000001 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8236947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 271. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1641 216. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 271. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1525 120. Error on total polarization charges = 0.01059 SCF Done: E(RB3LYP) = -350.907882540 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.86858839D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000086938 0.000231078 0.000025938 2 6 -0.000008078 -0.000103720 0.000050640 3 6 -0.000004184 0.000007400 -0.000061385 4 6 -0.000126804 0.000203474 0.000156353 5 6 -0.000569790 0.000475100 -0.000044036 6 6 0.000359348 -0.000664360 -0.000222345 7 6 -0.000065116 0.000079159 0.000150062 8 1 -0.000028487 0.000009945 -0.000007694 9 1 -0.000006112 0.000026407 0.000020852 10 1 0.000019775 -0.000004799 0.000044254 11 1 0.000278877 0.000093469 0.000111068 12 8 0.000240228 -0.000230081 -0.000144872 13 1 0.000051391 -0.000011378 -0.000077149 14 1 -0.000007993 -0.000019672 0.000021378 15 1 -0.000006693 -0.000028388 -0.000041600 16 1 -0.000004844 -0.000008877 0.000046914 17 1 -0.000010867 -0.000014638 -0.000011804 18 1 0.000001043 0.000001931 -0.000015271 19 1 -0.000002564 -0.000016026 -0.000004584 20 1 -0.000021338 -0.000040735 0.000038979 21 1 0.000017467 -0.000030150 -0.000021862 22 1 -0.000014879 0.000019958 -0.000008385 23 1 -0.000003444 0.000024902 -0.000005449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664360 RMS 0.000153380 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000244( 1) 3 C 2 -0.000413( 2) 1 -0.001498( 23) 4 C 3 0.000156( 3) 2 -0.001489( 24) 1 0.000416( 44) 0 5 C 4 0.000459( 4) 3 -0.000109( 25) 2 0.000284( 45) 0 6 C 1 -0.000098( 5) 2 -0.000701( 26) 3 0.002129( 46) 0 7 C 6 -0.000189( 6) 1 0.000190( 27) 2 0.000521( 47) 0 8 H 7 -0.000014( 7) 6 0.000030( 28) 1 0.000046( 48) 0 9 H 7 0.000004( 8) 6 -0.000041( 29) 1 0.000053( 49) 0 10 H 7 -0.000005( 9) 6 -0.000096( 30) 1 0.000026( 50) 0 11 H 6 0.000074( 10) 1 0.000408( 31) 2 0.000549( 51) 0 12 O 5 0.000431( 11) 6 -0.000404( 32) 1 0.000079( 52) 0 13 H 12 0.000003( 12) 5 0.000148( 33) 6 -0.000074( 53) 0 14 H 12 0.000015( 13) 5 -0.000019( 34) 6 -0.000039( 54) 0 15 H 5 -0.000005( 14) 6 -0.000081( 35) 1 -0.000058( 55) 0 16 H 4 0.000018( 15) 3 -0.000071( 36) 2 0.000055( 56) 0 17 H 4 -0.000010( 16) 3 -0.000021( 37) 2 0.000031( 57) 0 18 H 3 0.000003( 17) 2 -0.000012( 38) 1 0.000027( 58) 0 19 H 3 -0.000005( 18) 2 -0.000005( 39) 1 0.000031( 59) 0 20 H 2 -0.000009( 19) 1 0.000092( 40) 6 0.000077( 60) 0 21 H 2 0.000008( 20) 1 -0.000054( 41) 6 0.000060( 61) 0 22 H 1 -0.000019( 21) 2 0.000033( 42) 3 0.000015( 62) 0 23 H 1 0.000009( 22) 2 0.000005( 43) 3 0.000046( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002128725 RMS 0.000427049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001537 Magnitude of corrector gradient = 0.0012789542 Magnitude of analytic gradient = 0.0012740681 Magnitude of difference = 0.0000686838 Angle between gradients (degrees)= 3.0754 Pt101 Step number 2 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 1.85D-04 Err= 3.15D-04 PEZero: N= 3 I= 2 D= 1.85D-04 Err= 2.09D-04 PEZero: N= 3 I= 1 D= 3.69D-04 Err= 6.45D-07 PEZero: N= 4 I= 3 D= 9.24D-05 Err= 1.57D-04 PEZero: N= 4 I= 2 D= 2.77D-04 Err= 3.15D-07 PEZero: N= 4 I= 1 D= 4.62D-04 Err= 2.25D-08 Maximum DWI energy std dev = 0.000001459 at pt 65 Maximum DWI gradient std dev = 1.041504253 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06984 NET REACTION COORDINATE UP TO THIS POINT = 0.06984 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521585 -0.592217 -0.178211 2 6 0 -1.520612 -0.594881 1.353676 3 6 0 -0.094766 -0.594375 1.908839 4 6 0 0.696158 0.619094 1.410401 5 6 0 0.483871 0.921579 -0.030616 6 6 0 -0.584532 0.429024 -0.787671 7 6 0 -0.631302 0.634474 -2.279889 8 1 0 -0.284990 -0.287965 -2.751728 9 1 0 -1.650998 0.819849 -2.615816 10 1 0 0.013881 1.450177 -2.603045 11 1 0 -0.792335 1.531893 -0.248223 12 8 0 2.465601 -0.597226 -1.038784 13 1 0 3.283416 -0.686250 -0.533549 14 1 0 2.228479 -1.500936 -1.281863 15 1 0 1.150918 1.628566 -0.512007 16 1 0 0.457512 1.525932 1.978959 17 1 0 1.774151 0.489004 1.535738 18 1 0 0.418169 -1.508379 1.596721 19 1 0 -0.106460 -0.592472 2.999367 20 1 0 -2.063860 0.281212 1.722556 21 1 0 -2.065348 -1.471023 1.708185 22 1 0 -1.189478 -1.562628 -0.563306 23 1 0 -2.526331 -0.434303 -0.573952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531890 0.000000 3 C 2.528160 1.530111 0.000000 4 C 2.984853 2.528047 1.531832 0.000000 5 C 2.516986 2.869472 2.528720 1.487647 0.000000 6 C 1.514082 2.551470 2.925471 2.551042 1.399009 7 C 2.591220 3.937636 4.398110 3.921814 2.526908 8 H 2.871362 4.298290 4.674500 4.371352 3.075482 9 H 2.820034 4.216079 4.989427 4.664747 3.354291 10 H 3.522619 4.710899 4.954704 4.154991 2.667901 11 H 2.246898 2.760369 3.108140 2.408288 1.431272 12 O 4.079003 4.649060 3.904352 3.257126 2.692661 13 H 4.819039 5.162233 4.169630 3.489523 3.267339 14 H 4.013327 4.671475 4.049679 3.753774 3.236952 15 H 3.490783 3.944814 3.514781 2.218444 1.084674 16 H 3.613415 2.966783 2.192175 1.096615 2.098649 17 H 3.868920 3.473243 2.192206 1.093024 2.074948 18 H 2.784311 2.156947 1.093583 2.153633 2.925277 19 H 3.478446 2.169823 1.090593 2.153347 3.438262 20 H 2.160986 1.094866 2.163027 2.798090 3.158262 21 H 2.150923 1.090889 2.166094 3.476087 3.904676 22 H 1.095577 2.172787 2.871830 3.494432 3.042226 23 H 1.091357 2.180139 3.478847 3.928325 3.345885 6 7 8 9 10 6 C 0.000000 7 C 1.507020 0.000000 8 H 2.112183 1.092455 0.000000 9 H 2.152256 1.089491 1.764002 0.000000 10 H 2.167125 1.089065 1.769906 1.780252 0.000000 11 H 1.245194 2.226872 3.136370 2.617213 2.490351 12 O 3.227934 3.556435 3.255084 4.630499 3.556642 13 H 4.033538 4.485424 4.220482 5.563507 4.420067 14 H 3.447028 3.705992 3.154255 4.713365 3.919060 15 H 2.127598 2.699987 3.278913 3.595937 2.386863 16 H 3.153300 4.485309 5.120637 5.104539 4.604053 17 H 3.311376 4.512912 4.819347 5.392263 4.599123 18 H 3.231759 4.552067 4.570869 5.239042 5.153109 19 H 3.951414 5.445310 5.761917 5.992539 5.964388 20 H 2.917448 4.265745 4.848459 4.391134 4.939060 21 H 3.468760 4.732266 4.945718 4.910882 5.607433 22 H 2.093556 2.843496 2.689248 3.178363 3.832179 23 H 2.135789 2.764713 3.128535 2.551139 3.757813 11 12 13 14 15 11 H 0.000000 12 O 3.971433 0.000000 13 H 4.649013 0.965406 0.000000 14 H 4.403611 0.965405 1.528587 0.000000 15 H 1.963456 2.638187 3.147441 3.398176 0.000000 16 H 2.553917 4.200832 4.380888 4.788655 2.587713 17 H 3.294994 2.878569 2.817987 3.479246 2.424929 18 H 3.756647 3.459489 3.663821 3.400518 3.850205 19 H 3.940837 4.787712 4.897096 4.960462 4.340940 20 H 2.657998 5.377050 5.883822 5.534145 4.140463 21 H 3.803368 5.370182 5.852394 5.232421 4.988093 22 H 3.135771 3.810208 4.558037 3.493216 3.957752 23 H 2.641736 5.016173 5.815347 4.924130 4.216802 16 17 18 19 20 16 H 0.000000 17 H 1.733552 0.000000 18 H 3.058545 2.414943 0.000000 19 H 2.418043 2.616964 1.755432 0.000000 20 H 2.823542 3.848170 3.062506 2.494992 0.000000 21 H 3.926816 4.314302 2.486297 2.505244 1.752295 22 H 4.326071 4.171124 2.693174 3.847957 3.064222 23 H 4.388985 4.878261 3.812550 4.318495 2.449447 21 22 23 21 H 0.000000 22 H 2.436229 0.000000 23 H 2.548616 1.749402 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0684535 1.6351709 1.1452789 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6353950853 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 8.58D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000266 0.000010 0.000095 Rot= 1.000000 -0.000084 -0.000038 0.000088 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8256843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1649 1373. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1354 639. Error on total polarization charges = 0.01059 SCF Done: E(RB3LYP) = -350.907932939 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.88505144D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000150918 0.000330602 0.000015328 2 6 -0.000005178 -0.000043964 0.000031082 3 6 0.000026632 0.000007453 -0.000088908 4 6 -0.000152553 0.000282167 0.000281954 5 6 -0.001092918 0.001035068 0.000027018 6 6 0.000714257 -0.001525310 -0.000516372 7 6 -0.000195670 0.000221005 0.000228185 8 1 -0.000048040 0.000013110 -0.000022783 9 1 -0.000021755 0.000030754 0.000048842 10 1 0.000015239 -0.000007223 0.000036640 11 1 0.000432235 0.000210607 0.000340567 12 8 0.000465431 -0.000403754 -0.000180558 13 1 0.000061548 -0.000017575 -0.000109331 14 1 0.000027949 -0.000027774 0.000001854 15 1 -0.000006296 -0.000064989 -0.000051351 16 1 0.000004181 -0.000020554 0.000094309 17 1 -0.000028546 -0.000036689 -0.000039378 18 1 0.000005487 0.000014397 -0.000034509 19 1 -0.000001582 -0.000031150 -0.000007398 20 1 -0.000005243 -0.000013926 0.000005382 21 1 0.000006506 -0.000017018 -0.000025081 22 1 -0.000050093 0.000006420 -0.000020234 23 1 -0.000000675 0.000058344 -0.000015257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525310 RMS 0.000310472 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000196( 1) 3 C 2 -0.000655( 2) 1 -0.001917( 23) 4 C 3 0.000281( 3) 2 -0.002512( 24) 1 0.002750( 44) 0 5 C 4 0.000573( 4) 3 0.000224( 25) 2 0.001495( 45) 0 6 C 1 -0.000301( 5) 2 -0.000407( 26) 3 0.004569( 46) 0 7 C 6 -0.000248( 6) 1 0.000108( 27) 2 0.001207( 47) 0 8 H 7 -0.000017( 7) 6 0.000067( 28) 1 0.000081( 48) 0 9 H 7 0.000010( 8) 6 -0.000105( 29) 1 0.000064( 49) 0 10 H 7 -0.000007( 9) 6 -0.000078( 30) 1 0.000024( 50) 0 11 H 6 0.000244( 10) 1 0.000479( 31) 2 0.001088( 51) 0 12 O 5 0.000770( 11) 6 -0.000191( 32) 1 0.000044( 52) 0 13 H 12 -0.000005( 12) 5 0.000204( 33) 6 -0.000096( 53) 0 14 H 12 0.000019( 13) 5 0.000055( 34) 6 -0.000028( 54) 0 15 H 5 -0.000024( 14) 6 -0.000101( 35) 1 -0.000114( 55) 0 16 H 4 0.000030( 15) 3 -0.000126( 36) 2 0.000132( 56) 0 17 H 4 -0.000029( 16) 3 -0.000045( 37) 2 0.000094( 57) 0 18 H 3 0.000000( 17) 2 -0.000017( 38) 1 0.000072( 58) 0 19 H 3 -0.000008( 18) 2 -0.000003( 39) 1 0.000060( 59) 0 20 H 2 -0.000007( 19) 1 0.000017( 40) 6 0.000023( 60) 0 21 H 2 0.000002( 20) 1 -0.000056( 41) 6 0.000028( 61) 0 22 H 1 -0.000014( 21) 2 0.000055( 42) 3 0.000088( 62) 0 23 H 1 0.000014( 22) 2 0.000022( 43) 3 0.000111( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004568932 RMS 0.000851370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.88D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.91D-05 PEZero: N= 3 I= 1 D= 7.38D-04 Err= 1.03D-07 Maximum DWI energy std dev = 0.000000042 at pt 70 Maximum DWI gradient std dev = 0.063582281 at pt 55 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07071 NET REACTION COORDINATE UP TO THIS POINT = 0.14055 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522080 -0.591256 -0.178197 2 6 0 -1.520603 -0.594902 1.353709 3 6 0 -0.094670 -0.594380 1.908543 4 6 0 0.695614 0.620073 1.411378 5 6 0 0.480037 0.924821 -0.030611 6 6 0 -0.582036 0.424342 -0.789144 7 6 0 -0.631996 0.635164 -2.279162 8 1 0 -0.286898 -0.287209 -2.752452 9 1 0 -1.651936 0.821131 -2.614020 10 1 0 0.014309 1.450165 -2.601558 11 1 0 -0.772829 1.536509 -0.236056 12 8 0 2.466697 -0.598209 -1.039234 13 1 0 3.286400 -0.686939 -0.537116 14 1 0 2.229792 -1.502020 -1.282044 15 1 0 1.150102 1.627177 -0.514348 16 1 0 0.457916 1.524741 1.983113 17 1 0 1.773434 0.487334 1.533612 18 1 0 0.418291 -1.508029 1.595384 19 1 0 -0.106497 -0.593720 2.999084 20 1 0 -2.064073 0.280923 1.722886 21 1 0 -2.065307 -1.471383 1.707336 22 1 0 -1.191430 -1.562133 -0.563968 23 1 0 -2.526440 -0.432099 -0.574453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531911 0.000000 3 C 2.528239 1.530074 0.000000 4 C 2.985336 2.528063 1.531867 0.000000 5 C 2.515699 2.868529 2.529541 1.489522 0.000000 6 C 1.512738 2.551781 2.924524 2.552058 1.397802 7 C 2.590445 3.937059 4.397428 3.922099 2.525173 8 H 2.871394 4.298518 4.675059 4.373325 3.076626 9 H 2.818676 4.214887 4.988219 4.664252 3.351128 10 H 3.521444 4.709818 4.953085 4.154141 2.665081 11 H 2.256570 2.762142 3.098369 2.389606 1.409270 12 O 4.080658 4.650242 3.905126 3.259823 2.698844 13 H 4.822805 5.166330 4.173901 3.495294 3.275666 14 H 4.015534 4.672849 4.050528 3.756528 3.243036 15 H 3.489269 3.944608 3.514993 2.220189 1.084570 16 H 3.615119 2.967081 2.191252 1.096268 2.101304 17 H 3.867048 3.471927 2.191002 1.092821 2.076311 18 H 2.784080 2.156738 1.093596 2.153969 2.926847 19 H 3.478361 2.169552 1.090605 2.153482 3.439338 20 H 2.160687 1.094861 2.163139 2.797844 3.156240 21 H 2.150571 1.090860 2.166341 3.476272 3.903977 22 H 1.095788 2.172873 2.872758 3.496420 3.043553 23 H 1.091370 2.180831 3.479240 3.928387 3.343038 6 7 8 9 10 6 C 0.000000 7 C 1.505687 0.000000 8 H 2.109025 1.092643 0.000000 9 H 2.152278 1.089491 1.763777 0.000000 10 H 2.166283 1.088980 1.769736 1.781070 0.000000 11 H 1.256672 2.237529 3.145524 2.634256 2.494522 12 O 3.225357 3.558164 3.257932 4.632237 3.556811 13 H 4.032773 4.487372 4.223264 5.565516 4.419923 14 H 3.443864 3.708319 3.157783 4.715825 3.919806 15 H 2.126647 2.697134 3.277034 3.593013 2.382814 16 H 3.158764 4.488457 5.124791 5.106875 4.606686 17 H 3.308686 4.510565 4.818219 5.389567 4.595781 18 H 3.228109 4.550657 4.570707 5.237357 5.150576 19 H 3.951362 5.444831 5.762522 5.991421 5.963158 20 H 2.920154 4.265292 4.848688 4.389811 4.938382 21 H 3.467893 4.731183 4.945171 4.909239 5.605963 22 H 2.090012 2.843057 2.689437 3.177221 3.831387 23 H 2.135483 2.762969 3.127334 2.548564 3.755992 11 12 13 14 15 11 H 0.000000 12 O 3.961899 0.000000 13 H 4.638070 0.965354 0.000000 14 H 4.398008 0.965378 1.528298 0.000000 15 H 1.945078 2.638422 3.149511 3.398082 0.000000 16 H 2.537634 4.204366 4.386730 4.791876 2.593632 17 H 3.273523 2.877248 2.820620 3.477601 2.425268 18 H 3.747285 3.459039 3.667123 3.400171 3.849160 19 H 3.930395 4.788461 4.901545 4.960979 4.342307 20 H 2.661064 5.378667 5.888287 5.535862 4.141079 21 H 3.807189 5.370768 5.856081 5.233088 4.987566 22 H 3.143936 3.812732 4.562636 3.496285 3.956884 23 H 2.658022 5.017473 5.818543 4.926171 4.214403 16 17 18 19 20 16 H 0.000000 17 H 1.734604 0.000000 18 H 3.057711 2.412820 0.000000 19 H 2.416327 2.617332 1.755488 0.000000 20 H 2.824045 3.847712 3.062472 2.495152 0.000000 21 H 3.926763 4.313083 2.486390 2.505164 1.752375 22 H 4.328597 4.170201 2.693868 3.848408 3.063994 23 H 4.390529 4.876291 3.812776 4.318844 2.449480 21 22 23 21 H 0.000000 22 H 2.435307 0.000000 23 H 2.549376 1.749097 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0680228 1.6344277 1.1452327 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6444401681 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 8.36D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000265 0.000022 0.000107 Rot= 1.000000 -0.000078 -0.000035 0.000088 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8227008. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 282. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1643 289. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 282. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1354 640. Error on total polarization charges = 0.01058 SCF Done: E(RB3LYP) = -350.908016585 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.89626026D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000196955 0.000425053 -0.000005334 2 6 0.000006194 0.000029461 0.000008367 3 6 0.000039787 0.000002767 -0.000128561 4 6 -0.000189549 0.000385333 0.000419188 5 6 -0.001693629 0.001542648 0.000061607 6 6 0.001096993 -0.002301623 -0.000776836 7 6 -0.000320988 0.000307705 0.000333973 8 1 -0.000069654 0.000025585 -0.000034646 9 1 -0.000039101 0.000042224 0.000073923 10 1 0.000012757 0.000000748 0.000054857 11 1 0.000643347 0.000324160 0.000507309 12 8 0.000664735 -0.000570591 -0.000232239 13 1 0.000101919 -0.000024726 -0.000124947 14 1 0.000054382 -0.000040120 -0.000020905 15 1 -0.000019950 -0.000083039 -0.000075986 16 1 0.000021269 -0.000044472 0.000144389 17 1 -0.000033424 -0.000066229 -0.000067946 18 1 0.000003619 0.000013353 -0.000051373 19 1 -0.000001636 -0.000049171 -0.000011176 20 1 -0.000003213 -0.000001232 0.000004118 21 1 -0.000003714 -0.000007060 -0.000028298 22 1 -0.000072681 0.000008291 -0.000025611 23 1 -0.000000506 0.000080937 -0.000023874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301623 RMS 0.000465912 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000189( 1) 3 C 2 -0.001015( 2) 1 -0.002792( 23) 4 C 3 0.000364( 3) 2 -0.003947( 24) 1 0.004887( 44) 0 5 C 4 0.000762( 4) 3 0.000323( 25) 2 0.002773( 45) 0 6 C 1 -0.000438( 5) 2 -0.000260( 26) 3 0.007099( 46) 0 7 C 6 -0.000365( 6) 1 0.000051( 27) 2 0.001858( 47) 0 8 H 7 -0.000029( 7) 6 0.000105( 28) 1 0.000112( 48) 0 9 H 7 0.000021( 8) 6 -0.000163( 29) 1 0.000087( 49) 0 10 H 7 -0.000008( 9) 6 -0.000114( 30) 1 0.000007( 50) 0 11 H 6 0.000373( 10) 1 0.000722( 31) 2 0.001616( 51) 0 12 O 5 0.001104( 11) 6 -0.000013( 32) 1 0.000018( 52) 0 13 H 12 0.000022( 12) 5 0.000260( 33) 6 -0.000123( 53) 0 14 H 12 0.000030( 13) 5 0.000117( 34) 6 -0.000010( 54) 0 15 H 5 -0.000034( 14) 6 -0.000160( 35) 1 -0.000140( 55) 0 16 H 4 0.000032( 15) 3 -0.000187( 36) 2 0.000228( 56) 0 17 H 4 -0.000034( 16) 3 -0.000077( 37) 2 0.000166( 57) 0 18 H 3 0.000005( 17) 2 -0.000037( 38) 1 0.000097( 58) 0 19 H 3 -0.000011( 18) 2 -0.000003( 39) 1 0.000095( 59) 0 20 H 2 0.000002( 19) 1 0.000008( 40) 6 0.000007( 60) 0 21 H 2 -0.000002( 20) 1 -0.000060( 41) 6 0.000001( 61) 0 22 H 1 -0.000021( 21) 2 0.000073( 42) 3 0.000128( 62) 0 23 H 1 0.000021( 22) 2 0.000036( 43) 3 0.000154( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007098574 RMS 0.001356770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 9.89D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 6.58D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.42D-08 Maximum DWI energy std dev = 0.000000097 at pt 53 Maximum DWI gradient std dev = 0.050650986 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07089 NET REACTION COORDINATE UP TO THIS POINT = 0.21144 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522512 -0.590379 -0.178227 2 6 0 -1.520582 -0.594770 1.353699 3 6 0 -0.094581 -0.594395 1.908255 4 6 0 0.695198 0.620917 1.412327 5 6 0 0.476114 0.928175 -0.030531 6 6 0 -0.579583 0.419571 -0.790680 7 6 0 -0.632725 0.635808 -2.278449 8 1 0 -0.288732 -0.286424 -2.753278 9 1 0 -1.652963 0.822216 -2.612169 10 1 0 0.014554 1.450237 -2.600065 11 1 0 -0.753733 1.541683 -0.223756 12 8 0 2.467778 -0.599140 -1.039602 13 1 0 3.289109 -0.687635 -0.540181 14 1 0 2.231405 -1.502981 -1.282726 15 1 0 1.149451 1.625587 -0.516647 16 1 0 0.458562 1.523433 1.987247 17 1 0 1.772813 0.485453 1.531512 18 1 0 0.418303 -1.507752 1.594055 19 1 0 -0.106548 -0.594996 2.998805 20 1 0 -2.064109 0.280979 1.722979 21 1 0 -2.065468 -1.471399 1.706606 22 1 0 -1.193284 -1.561768 -0.564560 23 1 0 -2.526481 -0.430074 -0.575060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531933 0.000000 3 C 2.528321 1.530036 0.000000 4 C 2.985857 2.528046 1.531887 0.000000 5 C 2.514424 2.867447 2.530376 1.491390 0.000000 6 C 1.511361 2.552005 2.923628 2.553204 1.396783 7 C 2.589631 3.936383 4.396758 3.922426 2.523517 8 H 2.871496 4.298813 4.675727 4.375346 3.077920 9 H 2.817183 4.213489 4.986940 4.663792 3.347993 10 H 3.520225 4.708604 4.951502 4.153353 2.662348 11 H 2.266888 2.764210 3.089139 2.371494 1.387895 12 O 4.082212 4.651336 3.905837 3.262290 2.705114 13 H 4.826197 5.169965 4.177666 3.500425 3.283828 14 H 4.018042 4.674718 4.051925 3.759547 3.249548 15 H 3.487753 3.944269 3.515122 2.221857 1.084470 16 H 3.616923 2.967353 2.190297 1.095931 2.103822 17 H 3.865202 3.470584 2.189787 1.092616 2.077837 18 H 2.783760 2.156521 1.093615 2.154282 2.928543 19 H 3.478291 2.169301 1.090616 2.153637 3.440410 20 H 2.160364 1.094863 2.163249 2.797470 3.153790 21 H 2.150254 1.090835 2.166609 3.476444 3.903234 22 H 1.096012 2.173000 2.873634 3.498366 3.044979 23 H 1.091388 2.181529 3.479654 3.928550 3.340199 6 7 8 9 10 6 C 0.000000 7 C 1.504340 0.000000 8 H 2.105900 1.092844 0.000000 9 H 2.152229 1.089496 1.763554 0.000000 10 H 2.165444 1.088899 1.769590 1.781900 0.000000 11 H 1.269200 2.248781 3.155422 2.651559 2.499094 12 O 3.222754 3.559909 3.260800 4.633975 3.557147 13 H 4.031803 4.489305 4.226075 5.567482 4.419992 14 H 3.440926 3.710677 3.161269 4.718292 3.920626 15 H 2.125825 2.694394 3.275161 3.590285 2.378943 16 H 3.164354 4.491653 5.128997 5.109293 4.609331 17 H 3.306158 4.508328 4.817176 5.386970 4.592626 18 H 3.224486 4.549263 4.570650 5.235572 5.148141 19 H 3.951368 5.444369 5.763234 5.990236 5.961962 20 H 2.922585 4.264526 4.848792 4.388108 4.937278 21 H 3.466995 4.730088 4.944848 4.907408 5.604450 22 H 2.086495 2.842707 2.689833 3.176065 3.830709 23 H 2.135134 2.761149 3.126146 2.545796 3.754074 11 12 13 14 15 11 H 0.000000 12 O 3.953083 0.000000 13 H 4.627587 0.965318 0.000000 14 H 4.393456 0.965355 1.528038 0.000000 15 H 1.927417 2.638348 3.151141 3.397859 0.000000 16 H 2.521612 4.207622 4.391892 4.795298 2.599471 17 H 3.252695 2.875752 2.822624 3.476221 2.425580 18 H 3.738605 3.458623 3.670025 3.400475 3.848046 19 H 3.920351 4.789144 4.905456 4.962053 4.343608 20 H 2.663877 5.380006 5.892118 5.537889 4.141361 21 H 3.811248 5.371481 5.859508 5.234522 4.986971 22 H 3.152898 3.815192 4.566898 3.499673 3.956001 23 H 2.674673 5.018665 5.821395 4.928427 4.212082 16 17 18 19 20 16 H 0.000000 17 H 1.735613 0.000000 18 H 3.056846 2.410701 0.000000 19 H 2.414610 2.617693 1.755539 0.000000 20 H 2.824430 3.847134 3.062442 2.495418 0.000000 21 H 3.926641 4.311882 2.486585 2.505040 1.752455 22 H 4.331141 4.169216 2.694392 3.848794 3.063803 23 H 4.392277 4.874399 3.812899 4.319235 2.449565 21 22 23 21 H 0.000000 22 H 2.434557 0.000000 23 H 2.550077 1.748787 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0675175 1.6337538 1.1451918 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6501764143 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 8.15D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000264 0.000027 0.000107 Rot= 1.000000 -0.000075 -0.000032 0.000088 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8236947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 259. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1642 287. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 259. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1354 640. Error on total polarization charges = 0.01058 SCF Done: E(RB3LYP) = -350.908133810 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.90552735D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000236851 0.000532430 -0.000025184 2 6 0.000013842 0.000099616 -0.000008367 3 6 0.000050075 -0.000009608 -0.000171121 4 6 -0.000204842 0.000458978 0.000548568 5 6 -0.002296604 0.002085041 0.000101650 6 6 0.001440570 -0.003052839 -0.001032303 7 6 -0.000435300 0.000383478 0.000444162 8 1 -0.000088363 0.000036205 -0.000046891 9 1 -0.000053215 0.000047953 0.000096727 10 1 0.000011574 0.000003799 0.000074955 11 1 0.000847016 0.000444345 0.000672675 12 8 0.000863975 -0.000736348 -0.000279915 13 1 0.000128065 -0.000031946 -0.000146925 14 1 0.000082052 -0.000049548 -0.000041411 15 1 -0.000020923 -0.000114493 -0.000103975 16 1 0.000035954 -0.000066310 0.000193978 17 1 -0.000036411 -0.000094506 -0.000092642 18 1 0.000000020 0.000013323 -0.000066258 19 1 -0.000003586 -0.000065084 -0.000014690 20 1 0.000002392 0.000006833 -0.000001533 21 1 -0.000010959 0.000002533 -0.000034837 22 1 -0.000089441 0.000009063 -0.000030515 23 1 0.000000959 0.000097087 -0.000036149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003052839 RMS 0.000619666 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000189( 1) 3 C 2 -0.001360( 2) 1 -0.003662( 23) 4 C 3 0.000454( 3) 2 -0.005300( 24) 1 0.007012( 44) 0 5 C 4 0.000955( 4) 3 0.000463( 25) 2 0.004069( 45) 0 6 C 1 -0.000589( 5) 2 -0.000101( 26) 3 0.009546( 46) 0 7 C 6 -0.000488( 6) 1 -0.000011( 27) 2 0.002422( 47) 0 8 H 7 -0.000039( 7) 6 0.000142( 28) 1 0.000140( 48) 0 9 H 7 0.000028( 8) 6 -0.000216( 29) 1 0.000100( 49) 0 10 H 7 -0.000013( 9) 6 -0.000154( 30) 1 -0.000003( 50) 0 11 H 6 0.000508( 10) 1 0.000962( 31) 2 0.002128( 51) 0 12 O 5 0.001427( 11) 6 0.000132( 32) 1 -0.000009( 52) 0 13 H 12 0.000033( 12) 5 0.000314( 33) 6 -0.000146( 53) 0 14 H 12 0.000037( 13) 5 0.000178( 34) 6 0.000006( 54) 0 15 H 5 -0.000043( 14) 6 -0.000211( 35) 1 -0.000199( 55) 0 16 H 4 0.000036( 15) 3 -0.000248( 36) 2 0.000320( 56) 0 17 H 4 -0.000036( 16) 3 -0.000111( 37) 2 0.000231( 57) 0 18 H 3 0.000008( 17) 2 -0.000058( 38) 1 0.000119( 58) 0 19 H 3 -0.000015( 18) 2 -0.000008( 39) 1 0.000125( 59) 0 20 H 2 0.000004( 19) 1 -0.000006( 40) 6 -0.000011( 60) 0 21 H 2 -0.000008( 20) 1 -0.000070( 41) 6 -0.000021( 61) 0 22 H 1 -0.000025( 21) 2 0.000087( 42) 3 0.000158( 62) 0 23 H 1 0.000026( 22) 2 0.000059( 43) 3 0.000185( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009545767 RMS 0.001853757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 4.81D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.20D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 4.09D-08 Maximum DWI energy std dev = 0.000000091 at pt 38 Maximum DWI gradient std dev = 0.044177420 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 0.28235 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522902 -0.589530 -0.178282 2 6 0 -1.520554 -0.594572 1.353665 3 6 0 -0.094499 -0.594424 1.907967 4 6 0 0.694875 0.621661 1.413252 5 6 0 0.472144 0.931636 -0.030391 6 6 0 -0.577202 0.414775 -0.792249 7 6 0 -0.633452 0.636409 -2.277727 8 1 0 -0.290482 -0.285639 -2.754145 9 1 0 -1.654009 0.823140 -2.610314 10 1 0 0.014733 1.450329 -2.598534 11 1 0 -0.735051 1.547581 -0.211330 12 8 0 2.468839 -0.600051 -1.039944 13 1 0 3.291655 -0.688301 -0.542992 14 1 0 2.233157 -1.503906 -1.283609 15 1 0 1.149095 1.623668 -0.518973 16 1 0 0.459309 1.522041 1.991334 17 1 0 1.772255 0.483479 1.529515 18 1 0 0.418251 -1.507532 1.592750 19 1 0 -0.106625 -0.596278 2.998525 20 1 0 -2.064056 0.281187 1.722946 21 1 0 -2.065715 -1.471265 1.705909 22 1 0 -1.195009 -1.561452 -0.565110 23 1 0 -2.526473 -0.428226 -0.575771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531957 0.000000 3 C 2.528397 1.529995 0.000000 4 C 2.986386 2.528023 1.531900 0.000000 5 C 2.513170 2.866316 2.531239 1.493251 0.000000 6 C 1.509945 2.552184 2.922782 2.554450 1.395958 7 C 2.588767 3.935641 4.396072 3.922753 2.521907 8 H 2.871633 4.299142 4.676435 4.377364 3.079317 9 H 2.815600 4.211988 4.985621 4.663361 3.344891 10 H 3.518944 4.707292 4.949898 4.152554 2.659628 11 H 2.277948 2.766775 3.080570 2.353993 1.367277 12 O 4.083695 4.652381 3.906522 3.264613 2.711467 13 H 4.829361 5.173340 4.181154 3.505161 3.291899 14 H 4.020673 4.676799 4.053554 3.762633 3.256316 15 H 3.486242 3.943905 3.515180 2.223471 1.084382 16 H 3.618719 2.967580 2.189310 1.095607 2.106209 17 H 3.863415 3.469251 2.188577 1.092409 2.079529 18 H 2.783408 2.156298 1.093636 2.154577 2.930364 19 H 3.478217 2.169047 1.090627 2.153803 3.441486 20 H 2.160015 1.094859 2.163349 2.797058 3.151124 21 H 2.149948 1.090810 2.166881 3.476614 3.902486 22 H 1.096257 2.173139 2.874434 3.500222 3.046442 23 H 1.091408 2.182262 3.480096 3.928811 3.337419 6 7 8 9 10 6 C 0.000000 7 C 1.502973 0.000000 8 H 2.102813 1.093058 0.000000 9 H 2.152123 1.089505 1.763316 0.000000 10 H 2.164584 1.088819 1.769452 1.782752 0.000000 11 H 1.282821 2.260652 3.166109 2.669161 2.504071 12 O 3.220185 3.561621 3.263616 4.635667 3.557513 13 H 4.030752 4.491172 4.228835 5.569369 4.420092 14 H 3.438153 3.713040 3.164713 4.720737 3.921472 15 H 2.125136 2.691722 3.273199 3.587750 2.375163 16 H 3.169973 4.494814 5.133173 5.111726 4.611906 17 H 3.303825 4.506207 4.816240 5.384499 4.589604 18 H 3.220934 4.547874 4.570648 5.233741 5.145739 19 H 3.951410 5.443886 5.763984 5.989008 5.960738 20 H 2.924857 4.263589 4.848835 4.386228 4.935934 21 H 3.466066 4.728956 4.944617 4.905464 5.602874 22 H 2.082967 2.842357 2.690305 3.174873 3.830028 23 H 2.134753 2.759281 3.124948 2.542927 3.752102 11 12 13 14 15 11 H 0.000000 12 O 3.945103 0.000000 13 H 4.617741 0.965286 0.000000 14 H 4.389945 0.965335 1.527791 0.000000 15 H 1.910613 2.637814 3.152196 3.397290 0.000000 16 H 2.505770 4.210717 4.396658 4.798765 2.605336 17 H 3.232559 2.874263 2.824345 3.475025 2.425832 18 H 3.730754 3.458253 3.672735 3.401080 3.846806 19 H 3.910783 4.789808 4.909085 4.963370 4.344857 20 H 2.666727 5.381197 5.895593 5.540034 4.141593 21 H 3.815744 5.372234 5.862764 5.236276 4.986353 22 H 3.162721 3.817530 4.570890 3.503124 3.954989 23 H 2.691807 5.019773 5.824030 4.930741 4.209905 16 17 18 19 20 16 H 0.000000 17 H 1.736582 0.000000 18 H 3.055956 2.408619 0.000000 19 H 2.412880 2.618025 1.755586 0.000000 20 H 2.824734 3.846507 3.062403 2.495713 0.000000 21 H 3.926461 4.310702 2.486807 2.504894 1.752535 22 H 4.333601 4.168194 2.694787 3.849108 3.063619 23 H 4.394140 4.872627 3.812976 4.319664 2.449734 21 22 23 21 H 0.000000 22 H 2.433884 0.000000 23 H 2.550743 1.748459 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0669582 1.6331091 1.1451547 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6517036458 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 7.94D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000267 0.000029 0.000108 Rot= 1.000000 -0.000075 -0.000031 0.000089 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8236947. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 288. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1396 395. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 288. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1526 120. Error on total polarization charges = 0.01057 SCF Done: E(RB3LYP) = -350.908283897 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.91972215D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.11D-01 1.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 4.22D-03 1.06D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 5.30D-05 1.19D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 1.51D-07 5.87D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.34D-10 1.36D-06. 34 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.15D-13 4.29D-08. 3 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.78D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 367 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267551 0.000640016 -0.000049747 2 6 0.000022599 0.000164902 -0.000028737 3 6 0.000059148 -0.000024669 -0.000212755 4 6 -0.000199479 0.000505833 0.000667120 5 6 -0.002885238 0.002656313 0.000160342 6 6 0.001739357 -0.003772418 -0.001285859 7 6 -0.000535444 0.000437071 0.000553585 8 1 -0.000104411 0.000044837 -0.000059417 9 1 -0.000066260 0.000050106 0.000118098 10 1 0.000010422 0.000005751 0.000094737 11 1 0.001036178 0.000578975 0.000834379 12 8 0.001051011 -0.000899495 -0.000329059 13 1 0.000150349 -0.000038151 -0.000167427 14 1 0.000109905 -0.000057829 -0.000061031 15 1 -0.000013969 -0.000158378 -0.000129775 16 1 0.000050457 -0.000088013 0.000239917 17 1 -0.000036809 -0.000122405 -0.000112008 18 1 -0.000003985 0.000012607 -0.000080210 19 1 -0.000005693 -0.000080511 -0.000017951 20 1 0.000007032 0.000014961 -0.000007231 21 1 -0.000017868 0.000011410 -0.000041717 22 1 -0.000102720 0.000009613 -0.000035217 23 1 0.000002968 0.000109474 -0.000050039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772418 RMS 0.000769233 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000181( 1) 3 C 2 -0.001670( 2) 1 -0.004445( 23) 4 C 3 0.000546( 3) 2 -0.006503( 24) 1 0.009136( 44) 0 5 C 4 0.001128( 4) 3 0.000652( 25) 2 0.005369( 45) 0 6 C 1 -0.000748( 5) 2 0.000123( 26) 3 0.011849( 46) 0 7 C 6 -0.000613( 6) 1 -0.000096( 27) 2 0.002893( 47) 0 8 H 7 -0.000046( 7) 6 0.000177( 28) 1 0.000164( 48) 0 9 H 7 0.000034( 8) 6 -0.000266( 29) 1 0.000106( 49) 0 10 H 7 -0.000018( 9) 6 -0.000193( 30) 1 -0.000011( 50) 0 11 H 6 0.000658( 10) 1 0.001197( 31) 2 0.002607( 51) 0 12 O 5 0.001735( 11) 6 0.000243( 32) 1 -0.000041( 52) 0 13 H 12 0.000041( 12) 5 0.000363( 33) 6 -0.000167( 53) 0 14 H 12 0.000043( 13) 5 0.000239( 34) 6 0.000021( 54) 0 15 H 5 -0.000056( 14) 6 -0.000251( 35) 1 -0.000282( 55) 0 16 H 4 0.000039( 15) 3 -0.000306( 36) 2 0.000406( 56) 0 17 H 4 -0.000036( 16) 3 -0.000147( 37) 2 0.000287( 57) 0 18 H 3 0.000010( 17) 2 -0.000080( 38) 1 0.000138( 58) 0 19 H 3 -0.000018( 18) 2 -0.000012( 39) 1 0.000155( 59) 0 20 H 2 0.000006( 19) 1 -0.000020( 40) 6 -0.000027( 60) 0 21 H 2 -0.000014( 20) 1 -0.000081( 41) 6 -0.000041( 61) 0 22 H 1 -0.000028( 21) 2 0.000099( 42) 3 0.000182( 62) 0 23 H 1 0.000031( 22) 2 0.000086( 43) 3 0.000209( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011849340 RMS 0.002328906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.86D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.89D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.08D-08 Maximum DWI energy std dev = 0.000000053 at pt 11 Maximum DWI gradient std dev = 0.033088771 at pt 63 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 0.35325 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523243 -0.588711 -0.178366 2 6 0 -1.520515 -0.594333 1.353611 3 6 0 -0.094420 -0.594465 1.907684 4 6 0 0.694649 0.622297 1.414138 5 6 0 0.468120 0.935255 -0.030169 6 6 0 -0.574921 0.409938 -0.793873 7 6 0 -0.634152 0.636938 -2.277004 8 1 0 -0.292106 -0.284880 -2.755072 9 1 0 -1.655047 0.823848 -2.608492 10 1 0 0.014861 1.450421 -2.596977 11 1 0 -0.717121 1.554712 -0.198758 12 8 0 2.469870 -0.600945 -1.040273 13 1 0 3.293986 -0.688924 -0.545491 14 1 0 2.234975 -1.504803 -1.284611 15 1 0 1.149143 1.621306 -0.521270 16 1 0 0.460117 1.520597 1.995277 17 1 0 1.771766 0.481475 1.527717 18 1 0 0.418150 -1.507368 1.591501 19 1 0 -0.106725 -0.597541 2.998249 20 1 0 -2.063940 0.281490 1.722817 21 1 0 -2.066018 -1.471031 1.705238 22 1 0 -1.196587 -1.561200 -0.565608 23 1 0 -2.526416 -0.426601 -0.576597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531990 0.000000 3 C 2.528472 1.529949 0.000000 4 C 2.986914 2.528004 1.531903 0.000000 5 C 2.511964 2.865163 2.532147 1.495085 0.000000 6 C 1.508465 2.552332 2.922005 2.555820 1.395398 7 C 2.587852 3.934849 4.395370 3.923067 2.520370 8 H 2.871832 4.299537 4.677201 4.379380 3.080872 9 H 2.813931 4.210415 4.984276 4.662965 3.341856 10 H 3.517599 4.705905 4.948280 4.151740 2.656943 11 H 2.290090 2.770142 3.073079 2.337504 1.347941 12 O 4.085093 4.653375 3.907183 3.266782 2.717945 13 H 4.832237 5.176384 4.184290 3.509416 3.299853 14 H 4.023333 4.678983 4.055311 3.765688 3.263325 15 H 3.484739 3.943515 3.515097 2.224947 1.084269 16 H 3.620445 2.967754 2.188303 1.095294 2.108345 17 H 3.861749 3.467966 2.187389 1.092206 2.081446 18 H 2.783050 2.156072 1.093659 2.154851 2.932357 19 H 3.478144 2.168790 1.090639 2.153976 3.442561 20 H 2.159653 1.094847 2.163442 2.796649 3.148285 21 H 2.149664 1.090786 2.167152 3.476786 3.901757 22 H 1.096538 2.173284 2.875156 3.501975 3.047989 23 H 1.091432 2.183043 3.480580 3.929182 3.334739 6 7 8 9 10 6 C 0.000000 7 C 1.501571 0.000000 8 H 2.099776 1.093295 0.000000 9 H 2.151938 1.089516 1.763057 0.000000 10 H 2.163708 1.088740 1.769320 1.783625 0.000000 11 H 1.298032 2.273389 3.177967 2.687133 2.509607 12 O 3.217662 3.563259 3.266335 4.637272 3.557878 13 H 4.029594 4.492918 4.231496 5.571120 4.420187 14 H 3.435488 3.715346 3.168061 4.723087 3.922316 15 H 2.124645 2.689186 3.271179 3.585514 2.371572 16 H 3.175566 4.497850 5.137256 5.114104 4.614322 17 H 3.301793 4.504277 4.815511 5.382238 4.586793 18 H 3.217493 4.546506 4.570737 5.231888 5.143394 19 H 3.951508 5.443383 5.764792 5.987754 5.959487 20 H 2.927013 4.262535 4.848882 4.384242 4.934413 21 H 3.465108 4.727793 4.944499 4.903430 5.601249 22 H 2.079414 2.842011 2.690879 3.173644 3.829351 23 H 2.134325 2.757383 3.123776 2.539981 3.750098 11 12 13 14 15 11 H 0.000000 12 O 3.938517 0.000000 13 H 4.609024 0.965254 0.000000 14 H 4.388004 0.965317 1.527566 0.000000 15 H 1.895096 2.636680 3.152476 3.396216 0.000000 16 H 2.490149 4.213621 4.400942 4.802169 2.611112 17 H 3.213582 2.872900 2.825806 3.474054 2.425948 18 H 3.724271 3.457947 3.675189 3.401894 3.845355 19 H 3.902004 4.790461 4.912360 4.964834 4.345976 20 H 2.669731 5.382267 5.898669 5.542215 4.141852 21 H 3.820974 5.373003 5.865757 5.238213 4.985694 22 H 3.173858 3.819726 4.574550 3.506532 3.953829 23 H 2.709596 5.020784 5.826393 4.933017 4.207935 16 17 18 19 20 16 H 0.000000 17 H 1.737472 0.000000 18 H 3.055056 2.406624 0.000000 19 H 2.411177 2.618295 1.755625 0.000000 20 H 2.824975 3.845868 3.062357 2.496020 0.000000 21 H 3.926234 4.309568 2.487035 2.504734 1.752611 22 H 4.335928 4.167211 2.695068 3.849353 3.063446 23 H 4.396077 4.871048 3.813027 4.320145 2.450017 21 22 23 21 H 0.000000 22 H 2.433265 0.000000 23 H 2.551386 1.748108 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0663283 1.6324781 1.1451221 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6454213467 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 7.73D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000260 0.000035 0.000111 Rot= 1.000000 -0.000072 -0.000027 0.000086 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8217075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1465 997. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1177 937. Error on total polarization charges = 0.01056 SCF Done: E(RB3LYP) = -350.908466260 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.94357863D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000291476 0.000728811 -0.000081846 2 6 0.000033909 0.000225548 -0.000055238 3 6 0.000067439 -0.000041601 -0.000252524 4 6 -0.000180167 0.000539611 0.000780664 5 6 -0.003532155 0.003242255 0.000223177 6 6 0.001992053 -0.004342851 -0.001478009 7 6 -0.000619280 0.000450729 0.000649971 8 1 -0.000119208 0.000054475 -0.000071324 9 1 -0.000078303 0.000048600 0.000137472 10 1 0.000008481 0.000006886 0.000117145 11 1 0.001296275 0.000619650 0.000964731 12 8 0.001219659 -0.001055028 -0.000381366 13 1 0.000171000 -0.000045418 -0.000184847 14 1 0.000139617 -0.000067240 -0.000079396 15 1 0.000004420 -0.000193433 -0.000167920 16 1 0.000063977 -0.000110996 0.000294097 17 1 -0.000036509 -0.000151946 -0.000134125 18 1 -0.000008776 0.000011293 -0.000093791 19 1 -0.000008197 -0.000095623 -0.000021134 20 1 0.000010543 0.000023290 -0.000012172 21 1 -0.000024091 0.000019477 -0.000050201 22 1 -0.000114693 0.000014970 -0.000038144 23 1 0.000005482 0.000118543 -0.000065219 ------------------------------------------------------------------- Cartesian Forces: Max 0.004342851 RMS 0.000908166 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000192( 1) 3 C 2 -0.002025( 2) 1 -0.005430( 23) 4 C 3 0.000626( 3) 2 -0.007911( 24) 1 0.011344( 44) 0 5 C 4 0.001329( 4) 3 0.000786( 25) 2 0.006804( 45) 0 6 C 1 -0.000884( 5) 2 0.000312( 26) 3 0.014288( 46) 0 7 C 6 -0.000732( 6) 1 -0.000229( 27) 2 0.003242( 47) 0 8 H 7 -0.000054( 7) 6 0.000211( 28) 1 0.000186( 48) 0 9 H 7 0.000039( 8) 6 -0.000312( 29) 1 0.000104( 49) 0 10 H 7 -0.000025( 9) 6 -0.000236( 30) 1 -0.000019( 50) 0 11 H 6 0.000697( 10) 1 0.001497( 31) 2 0.003180( 51) 0 12 O 5 0.002026( 11) 6 0.000316( 32) 1 -0.000076( 52) 0 13 H 12 0.000050( 12) 5 0.000408( 33) 6 -0.000183( 53) 0 14 H 12 0.000049( 13) 5 0.000303( 34) 6 0.000032( 54) 0 15 H 5 -0.000051( 14) 6 -0.000299( 35) 1 -0.000372( 55) 0 16 H 4 0.000045( 15) 3 -0.000375( 36) 2 0.000502( 56) 0 17 H 4 -0.000035( 16) 3 -0.000183( 37) 2 0.000349( 57) 0 18 H 3 0.000013( 17) 2 -0.000102( 38) 1 0.000156( 58) 0 19 H 3 -0.000021( 18) 2 -0.000017( 39) 1 0.000184( 59) 0 20 H 2 0.000009( 19) 1 -0.000034( 40) 6 -0.000041( 60) 0 21 H 2 -0.000020( 20) 1 -0.000095( 41) 6 -0.000060( 61) 0 22 H 1 -0.000035( 21) 2 0.000111( 42) 3 0.000201( 62) 0 23 H 1 0.000035( 22) 2 0.000116( 43) 3 0.000227( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014288390 RMS 0.002841512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 3.90D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 2.59D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.35D-08 Maximum DWI energy std dev = 0.000000060 at pt 44 Maximum DWI gradient std dev = 0.016782591 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.42416 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523563 -0.587904 -0.178467 2 6 0 -1.520474 -0.594070 1.353539 3 6 0 -0.094346 -0.594519 1.907399 4 6 0 0.694474 0.622876 1.415013 5 6 0 0.464080 0.938929 -0.029916 6 6 0 -0.572710 0.405167 -0.795484 7 6 0 -0.634840 0.637414 -2.276280 8 1 0 -0.293661 -0.284155 -2.755991 9 1 0 -1.656078 0.824436 -2.606696 10 1 0 0.014952 1.450504 -2.595402 11 1 0 -0.699162 1.562143 -0.186158 12 8 0 2.470884 -0.601827 -1.040591 13 1 0 3.296237 -0.689523 -0.547876 14 1 0 2.236884 -1.505689 -1.285708 15 1 0 1.149351 1.618761 -0.523616 16 1 0 0.461000 1.519075 1.999256 17 1 0 1.771324 0.479398 1.525918 18 1 0 0.418008 -1.507242 1.590262 19 1 0 -0.106841 -0.598812 2.997971 20 1 0 -2.063799 0.281842 1.722639 21 1 0 -2.066352 -1.470746 1.704564 22 1 0 -1.198055 -1.560945 -0.566099 23 1 0 -2.526340 -0.425095 -0.577483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532021 0.000000 3 C 2.528545 1.529903 0.000000 4 C 2.987449 2.527990 1.531904 0.000000 5 C 2.510779 2.863998 2.533079 1.496927 0.000000 6 C 1.506991 2.552456 2.921264 2.557235 1.394966 7 C 2.586900 3.934016 4.394652 3.923383 2.518867 8 H 2.872029 4.299925 4.677955 4.381369 3.082465 9 H 2.812217 4.208801 4.982921 4.662603 3.338859 10 H 3.516207 4.704461 4.946644 4.150921 2.654269 11 H 2.302694 2.773891 3.065938 2.321248 1.328887 12 O 4.086448 4.654337 3.907825 3.268871 2.724455 13 H 4.835004 5.179305 4.187297 3.513474 3.307757 14 H 4.026073 4.681283 4.057190 3.768781 3.270474 15 H 3.483241 3.943133 3.515000 2.226428 1.084209 16 H 3.622200 2.967925 2.187265 1.094999 2.110478 17 H 3.860096 3.466697 2.186219 1.092013 2.083428 18 H 2.782675 2.155837 1.093684 2.155121 2.934425 19 H 3.478071 2.168534 1.090652 2.154155 3.443646 20 H 2.159286 1.094832 2.163537 2.796249 3.145375 21 H 2.149380 1.090762 2.167423 3.476959 3.901030 22 H 1.096823 2.173433 2.875821 3.503647 3.049517 23 H 1.091459 2.183841 3.481083 3.929621 3.332117 6 7 8 9 10 6 C 0.000000 7 C 1.500185 0.000000 8 H 2.096812 1.093533 0.000000 9 H 2.151734 1.089532 1.762794 0.000000 10 H 2.162817 1.088662 1.769201 1.784498 0.000000 11 H 1.313721 2.286454 3.190186 2.705347 2.515329 12 O 3.215210 3.564851 3.268979 4.638828 3.558244 13 H 4.028450 4.494609 4.234084 5.572812 4.420284 14 H 3.433002 3.717649 3.171362 4.725425 3.923181 15 H 2.124198 2.686673 3.269078 3.583379 2.368009 16 H 3.181182 4.500933 5.141355 5.116575 4.616767 17 H 3.299836 4.502366 4.814761 5.380022 4.584012 18 H 3.214128 4.545128 4.570813 5.230011 5.141060 19 H 3.951621 5.442863 5.765587 5.986490 5.958217 20 H 2.929079 4.261421 4.848904 4.382213 4.932794 21 H 3.464138 4.726593 4.944388 4.901341 5.599574 22 H 2.075878 2.841603 2.691421 3.172359 3.828613 23 H 2.133900 2.755469 3.122597 2.537004 3.748071 11 12 13 14 15 11 H 0.000000 12 O 3.932177 0.000000 13 H 4.600441 0.965229 0.000000 14 H 4.386453 0.965300 1.527335 0.000000 15 H 1.879916 2.635284 3.152441 3.394952 0.000000 16 H 2.474645 4.216459 4.405038 4.805616 2.616992 17 H 3.194815 2.871480 2.827076 3.473119 2.426023 18 H 3.718180 3.457667 3.677567 3.402869 3.843857 19 H 3.893488 4.791101 4.915506 4.966425 4.347094 20 H 2.672997 5.383276 5.901591 5.544483 4.142143 21 H 3.826545 5.373769 5.868658 5.240303 4.985036 22 H 3.185424 3.821801 4.578031 3.509942 3.952550 23 H 2.727788 5.021747 5.828653 4.935338 4.206061 16 17 18 19 20 16 H 0.000000 17 H 1.738369 0.000000 18 H 3.054132 2.404651 0.000000 19 H 2.409424 2.618584 1.755663 0.000000 20 H 2.825221 3.845244 3.062305 2.496339 0.000000 21 H 3.925988 4.308449 2.487255 2.504566 1.752683 22 H 4.338206 4.166143 2.695262 3.849551 3.063282 23 H 4.398134 4.869530 3.813049 4.320651 2.450361 21 22 23 21 H 0.000000 22 H 2.432691 0.000000 23 H 2.552002 1.747748 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0656668 1.6318593 1.1450915 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6373421649 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 7.53D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000267 0.000032 0.000110 Rot= 1.000000 -0.000072 -0.000027 0.000087 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8227008. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1463 993. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1380 427. Error on total polarization charges = 0.01055 SCF Done: E(RB3LYP) = -350.908679563 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.97376746D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000302055 0.000836876 -0.000117274 2 6 0.000043993 0.000279734 -0.000080417 3 6 0.000074173 -0.000060205 -0.000290895 4 6 -0.000130204 0.000535498 0.000872855 5 6 -0.004025737 0.003845002 0.000334048 6 6 0.002180762 -0.005047089 -0.001762340 7 6 -0.000689188 0.000450775 0.000761535 8 1 -0.000129551 0.000057775 -0.000087003 9 1 -0.000089827 0.000041130 0.000157653 10 1 0.000007632 0.000006742 0.000136904 11 1 0.001409200 0.000874255 0.001142907 12 8 0.001378878 -0.001207868 -0.000431749 13 1 0.000186822 -0.000048139 -0.000200668 14 1 0.000166331 -0.000077005 -0.000098867 15 1 0.000028851 -0.000265738 -0.000188245 16 1 0.000079770 -0.000132024 0.000330185 17 1 -0.000038346 -0.000178438 -0.000142881 18 1 -0.000012946 0.000009678 -0.000106368 19 1 -0.000010964 -0.000111126 -0.000024729 20 1 0.000015877 0.000028853 -0.000019185 21 1 -0.000030174 0.000026185 -0.000057740 22 1 -0.000122685 0.000011130 -0.000043737 23 1 0.000009387 0.000123996 -0.000083990 ------------------------------------------------------------------- Cartesian Forces: Max 0.005047089 RMS 0.001048916 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000152( 1) 3 C 2 -0.002200( 2) 1 -0.005827( 23) 4 C 3 0.000733( 3) 2 -0.008547( 24) 1 0.013334( 44) 0 5 C 4 0.001432( 4) 3 0.001129( 25) 2 0.007959( 45) 0 6 C 1 -0.001077( 5) 2 0.000747( 26) 3 0.016071( 46) 0 7 C 6 -0.000865( 6) 1 -0.000383( 27) 2 0.003503( 47) 0 8 H 7 -0.000053( 7) 6 0.000246( 28) 1 0.000203( 48) 0 9 H 7 0.000042( 8) 6 -0.000360( 29) 1 0.000092( 49) 0 10 H 7 -0.000031( 9) 6 -0.000274( 30) 1 -0.000024( 50) 0 11 H 6 0.000975( 10) 1 0.001703( 31) 2 0.003522( 51) 0 12 O 5 0.002300( 11) 6 0.000360( 32) 1 -0.000115( 52) 0 13 H 12 0.000055( 12) 5 0.000443( 33) 6 -0.000201( 53) 0 14 H 12 0.000056( 13) 5 0.000362( 34) 6 0.000047( 54) 0 15 H 5 -0.000075( 14) 6 -0.000312( 35) 1 -0.000509( 55) 0 16 H 4 0.000042( 15) 3 -0.000418( 36) 2 0.000578( 56) 0 17 H 4 -0.000035( 16) 3 -0.000226( 37) 2 0.000385( 57) 0 18 H 3 0.000016( 17) 2 -0.000123( 38) 1 0.000172( 58) 0 19 H 3 -0.000025( 18) 2 -0.000023( 39) 1 0.000214( 59) 0 20 H 2 0.000009( 19) 1 -0.000049( 40) 6 -0.000056( 60) 0 21 H 2 -0.000025( 20) 1 -0.000108( 41) 6 -0.000077( 61) 0 22 H 1 -0.000032( 21) 2 0.000121( 42) 3 0.000218( 62) 0 23 H 1 0.000039( 22) 2 0.000154( 43) 3 0.000238( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016071382 RMS 0.003221309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.26D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.51D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.89D-08 Maximum DWI energy std dev = 0.000000078 at pt 34 Maximum DWI gradient std dev = 0.029446101 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.49507 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523850 -0.587106 -0.178594 2 6 0 -1.520428 -0.593795 1.353448 3 6 0 -0.094276 -0.594585 1.907114 4 6 0 0.694384 0.623362 1.415859 5 6 0 0.460057 0.942712 -0.029586 6 6 0 -0.570634 0.400428 -0.797121 7 6 0 -0.635499 0.637806 -2.275549 8 1 0 -0.295132 -0.283478 -2.756966 9 1 0 -1.657096 0.824840 -2.604917 10 1 0 0.015014 1.450564 -2.593791 11 1 0 -0.681764 1.570892 -0.173379 12 8 0 2.471872 -0.602702 -1.040904 13 1 0 3.298384 -0.690068 -0.550126 14 1 0 2.238862 -1.506570 -1.286883 15 1 0 1.149984 1.615742 -0.525975 16 1 0 0.461950 1.517503 2.003139 17 1 0 1.770941 0.477276 1.524287 18 1 0 0.417832 -1.507153 1.589043 19 1 0 -0.106974 -0.600095 2.997690 20 1 0 -2.063629 0.282220 1.722410 21 1 0 -2.066706 -1.470427 1.703884 22 1 0 -1.199421 -1.560724 -0.566581 23 1 0 -2.526230 -0.423750 -0.578472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532061 0.000000 3 C 2.528620 1.529855 0.000000 4 C 2.987989 2.527995 1.531899 0.000000 5 C 2.509668 2.862858 2.534043 1.498734 0.000000 6 C 1.505463 2.552554 2.920591 2.558759 1.394813 7 C 2.585884 3.933136 4.393903 3.923683 2.517451 8 H 2.872271 4.300367 4.678758 4.383374 3.084227 9 H 2.810407 4.207120 4.981526 4.662262 3.335949 10 H 3.514737 4.702944 4.944970 4.150072 2.651627 11 H 2.316483 2.778566 3.059884 2.305921 1.311122 12 O 4.087740 4.655261 3.908451 3.270837 2.731020 13 H 4.837621 5.182066 4.190141 3.517244 3.315574 14 H 4.028861 4.683670 4.059171 3.771848 3.277793 15 H 3.481753 3.942764 3.514777 2.227803 1.084146 16 H 3.623913 2.968080 2.186213 1.094720 2.112430 17 H 3.858544 3.465470 2.185057 1.091821 2.085562 18 H 2.782293 2.155593 1.093711 2.155358 2.936593 19 H 3.478001 2.168277 1.090664 2.154348 3.444732 20 H 2.158914 1.094808 2.163621 2.795888 3.142408 21 H 2.149110 1.090738 2.167691 3.477145 3.900345 22 H 1.097141 2.173593 2.876445 3.505253 3.051134 23 H 1.091491 2.184690 3.481627 3.930160 3.329625 6 7 8 9 10 6 C 0.000000 7 C 1.498769 0.000000 8 H 2.093949 1.093790 0.000000 9 H 2.151431 1.089553 1.762508 0.000000 10 H 2.161896 1.088586 1.769101 1.785387 0.000000 11 H 1.330936 2.300415 3.203606 2.724012 2.521581 12 O 3.212871 3.566365 3.271557 4.640301 3.558583 13 H 4.027342 4.496195 4.236605 5.574397 4.420338 14 H 3.430710 3.719914 3.174622 4.727703 3.924048 15 H 2.123920 2.684272 3.266913 3.581512 2.364594 16 H 3.186776 4.503936 5.145417 5.119016 4.619091 17 H 3.298153 4.500609 4.814202 5.377970 4.581391 18 H 3.210873 4.543724 4.570940 5.228080 5.138721 19 H 3.951786 5.442315 5.766431 5.985192 5.956908 20 H 2.931048 4.260244 4.848960 4.380121 4.931063 21 H 3.463143 4.725346 4.944341 4.899163 5.597836 22 H 2.072351 2.841147 2.692003 3.170992 3.827831 23 H 2.133409 2.753514 3.121428 2.533939 3.745996 11 12 13 14 15 11 H 0.000000 12 O 3.927153 0.000000 13 H 4.592979 0.965204 0.000000 14 H 4.386425 0.965287 1.527113 0.000000 15 H 1.865914 2.633255 3.151661 3.393151 0.000000 16 H 2.459302 4.219153 4.408842 4.809021 2.622873 17 H 3.177079 2.870168 2.828244 3.472359 2.425957 18 H 3.713436 3.457417 3.679844 3.403983 3.842112 19 H 3.885775 4.791732 4.918491 4.968119 4.348114 20 H 2.676611 5.384214 5.904316 5.546805 4.142563 21 H 3.832989 5.374524 5.871432 5.242510 4.984357 22 H 3.198374 3.823765 4.581328 3.513340 3.951112 23 H 2.746771 5.022638 5.830768 4.937656 4.204383 16 17 18 19 20 16 H 0.000000 17 H 1.739203 0.000000 18 H 3.053190 2.402718 0.000000 19 H 2.407702 2.618818 1.755695 0.000000 20 H 2.825471 3.844636 3.062237 2.496662 0.000000 21 H 3.925734 4.307358 2.487463 2.504389 1.752748 22 H 4.340403 4.165120 2.695384 3.849712 3.063132 23 H 4.400273 4.868174 3.813054 4.321207 2.450807 21 22 23 21 H 0.000000 22 H 2.432150 0.000000 23 H 2.552615 1.747361 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0649305 1.6312421 1.1450594 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6207778298 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 7.34D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000270 0.000037 0.000113 Rot= 1.000000 -0.000073 -0.000026 0.000089 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8177403. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 269. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1635 216. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 269. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1449 689. Error on total polarization charges = 0.01055 SCF Done: E(RB3LYP) = -350.908923906 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10104603D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000308126 0.000936042 -0.000161042 2 6 0.000055700 0.000327967 -0.000112042 3 6 0.000080444 -0.000084574 -0.000330608 4 6 -0.000061995 0.000513261 0.000962243 5 6 -0.004560600 0.004467851 0.000444200 6 6 0.002328202 -0.005645408 -0.002000787 7 6 -0.000746563 0.000419498 0.000865842 8 1 -0.000137505 0.000060653 -0.000101233 9 1 -0.000099041 0.000029813 0.000173629 10 1 0.000005616 0.000005911 0.000156403 11 1 0.001570727 0.001073900 0.001299494 12 8 0.001519601 -0.001357011 -0.000484684 13 1 0.000201258 -0.000049192 -0.000212305 14 1 0.000193224 -0.000085514 -0.000117660 15 1 0.000061832 -0.000338426 -0.000211042 16 1 0.000095034 -0.000152723 0.000365061 17 1 -0.000034923 -0.000205570 -0.000149772 18 1 -0.000018027 0.000006779 -0.000117307 19 1 -0.000013603 -0.000125426 -0.000027811 20 1 0.000019478 0.000034635 -0.000024897 21 1 -0.000035402 0.000032034 -0.000065349 22 1 -0.000128050 0.000011172 -0.000047846 23 1 0.000012720 0.000124329 -0.000102487 ------------------------------------------------------------------- Cartesian Forces: Max 0.005645408 RMS 0.001183155 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000124( 1) 3 C 2 -0.002400( 2) 1 -0.006364( 23) 4 C 3 0.000829( 3) 2 -0.009310( 24) 1 0.015372( 44) 0 5 C 4 0.001549( 4) 3 0.001428( 25) 2 0.009227( 45) 0 6 C 1 -0.001250( 5) 2 0.001174( 26) 3 0.017922( 46) 0 7 C 6 -0.000992( 6) 1 -0.000577( 27) 2 0.003651( 47) 0 8 H 7 -0.000052( 7) 6 0.000277( 28) 1 0.000216( 48) 0 9 H 7 0.000044( 8) 6 -0.000399( 29) 1 0.000072( 49) 0 10 H 7 -0.000039( 9) 6 -0.000311( 30) 1 -0.000030( 50) 0 11 H 6 0.001185( 10) 1 0.001963( 31) 2 0.003925( 51) 0 12 O 5 0.002555( 11) 6 0.000369( 32) 1 -0.000161( 52) 0 13 H 12 0.000061( 12) 5 0.000469( 33) 6 -0.000217( 53) 0 14 H 12 0.000063( 13) 5 0.000421( 34) 6 0.000060( 54) 0 15 H 5 -0.000093( 14) 6 -0.000320( 35) 1 -0.000657( 55) 0 16 H 4 0.000039( 15) 3 -0.000461( 36) 2 0.000651( 56) 0 17 H 4 -0.000029( 16) 3 -0.000269( 37) 2 0.000419( 57) 0 18 H 3 0.000019( 17) 2 -0.000144( 38) 1 0.000184( 58) 0 19 H 3 -0.000028( 18) 2 -0.000028( 39) 1 0.000242( 59) 0 20 H 2 0.000010( 19) 1 -0.000062( 40) 6 -0.000068( 60) 0 21 H 2 -0.000029( 20) 1 -0.000122( 41) 6 -0.000092( 61) 0 22 H 1 -0.000032( 21) 2 0.000131( 42) 3 0.000228( 62) 0 23 H 1 0.000043( 22) 2 0.000192( 43) 3 0.000240( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017922381 RMS 0.003625840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.69D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.46D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.75D-08 Maximum DWI energy std dev = 0.000000113 at pt 40 Maximum DWI gradient std dev = 0.027286197 at pt 57 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.56598 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524107 -0.586319 -0.178745 2 6 0 -1.520376 -0.593515 1.353342 3 6 0 -0.094208 -0.594664 1.906830 4 6 0 0.694370 0.623767 1.416677 5 6 0 0.456054 0.946579 -0.029195 6 6 0 -0.568691 0.395749 -0.798767 7 6 0 -0.636124 0.638120 -2.274817 8 1 0 -0.296504 -0.282852 -2.757973 9 1 0 -1.658087 0.825067 -2.603186 10 1 0 0.015047 1.450604 -2.592162 11 1 0 -0.664743 1.580740 -0.160469 12 8 0 2.472830 -0.603566 -1.041215 13 1 0 3.300413 -0.690558 -0.552225 14 1 0 2.240880 -1.507446 -1.288107 15 1 0 1.150959 1.612337 -0.528323 16 1 0 0.462944 1.515898 2.006915 17 1 0 1.770620 0.475128 1.522795 18 1 0 0.417626 -1.507106 1.587856 19 1 0 -0.107120 -0.601375 2.997410 20 1 0 -2.063443 0.282609 1.722149 21 1 0 -2.067069 -1.470090 1.703203 22 1 0 -1.200677 -1.560528 -0.567050 23 1 0 -2.526096 -0.422570 -0.579541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532108 0.000000 3 C 2.528696 1.529806 0.000000 4 C 2.988531 2.528020 1.531888 0.000000 5 C 2.508621 2.861743 2.535037 1.500515 0.000000 6 C 1.503896 2.552629 2.919984 2.560372 1.394904 7 C 2.584818 3.932221 4.393132 3.923971 2.516112 8 H 2.872546 4.300847 4.679588 4.385373 3.086110 9 H 2.808536 4.205407 4.980121 4.661960 3.333135 10 H 3.513208 4.701377 4.943278 4.149208 2.649025 11 H 2.331305 2.784082 3.054770 2.291370 1.294442 12 O 4.088967 4.656145 3.909058 3.272689 2.737612 13 H 4.840077 5.184651 4.192804 3.520723 3.323275 14 H 4.031660 4.686104 4.061211 3.774867 3.285225 15 H 3.480268 3.942394 3.514437 2.229073 1.084092 16 H 3.625575 2.968221 2.185156 1.094457 2.114218 17 H 3.857088 3.464299 2.183924 1.091636 2.087827 18 H 2.781915 2.155342 1.093741 2.155576 2.938860 19 H 3.477936 2.168021 1.090677 2.154548 3.445818 20 H 2.158545 1.094776 2.163701 2.795574 3.139415 21 H 2.148857 1.090716 2.167952 3.477338 3.899698 22 H 1.097484 2.173759 2.877021 3.506782 3.052807 23 H 1.091528 2.185573 3.482203 3.930790 3.327261 6 7 8 9 10 6 C 0.000000 7 C 1.497336 0.000000 8 H 2.091190 1.094061 0.000000 9 H 2.151053 1.089580 1.762201 0.000000 10 H 2.160958 1.088514 1.769018 1.786280 0.000000 11 H 1.349390 2.315129 3.218013 2.743108 2.528277 12 O 3.210648 3.567794 3.274039 4.641683 3.558897 13 H 4.026266 4.497670 4.239029 5.575867 4.420356 14 H 3.428600 3.722123 3.177807 4.729904 3.924914 15 H 2.123776 2.681978 3.264695 3.579887 2.361331 16 H 3.192312 4.506848 5.149410 5.121431 4.621298 17 H 3.296715 4.498983 4.813784 5.376078 4.578915 18 H 3.207748 4.542315 4.571106 5.226132 5.136406 19 H 3.951995 5.441744 5.767301 5.983888 5.955574 20 H 2.932934 4.259034 4.849053 4.378024 4.929261 21 H 3.462130 4.724066 4.944343 4.896937 5.596054 22 H 2.068844 2.840640 2.692606 3.169564 3.827006 23 H 2.132871 2.751548 3.120283 2.530845 3.743906 11 12 13 14 15 11 H 0.000000 12 O 3.923171 0.000000 13 H 4.586364 0.965180 0.000000 14 H 4.387609 0.965275 1.526905 0.000000 15 H 1.852859 2.630709 3.150247 3.390907 0.000000 16 H 2.444062 4.221714 4.412356 4.812363 2.628707 17 H 3.160182 2.868941 2.829276 3.471731 2.425760 18 H 3.709846 3.457203 3.682005 3.405205 3.840171 19 H 3.878759 4.792352 4.921295 4.969882 4.349032 20 H 2.680626 5.385096 5.906843 5.549157 4.143088 21 H 3.840229 5.375255 5.874053 5.244784 4.983650 22 H 3.212491 3.825605 4.584417 3.516682 3.949526 23 H 2.766497 5.023461 5.832733 4.939948 4.202880 16 17 18 19 20 16 H 0.000000 17 H 1.739998 0.000000 18 H 3.052248 2.400849 0.000000 19 H 2.406012 2.619018 1.755719 0.000000 20 H 2.825725 3.844067 3.062160 2.496982 0.000000 21 H 3.925472 4.306307 2.487647 2.504204 1.752806 22 H 4.342502 4.164127 2.695437 3.849833 3.062998 23 H 4.402473 4.866975 3.813047 4.321805 2.451347 21 22 23 21 H 0.000000 22 H 2.431638 0.000000 23 H 2.553218 1.746951 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0641329 1.6306272 1.1450280 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5972660532 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 7.16D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000274 0.000041 0.000115 Rot= 1.000000 -0.000072 -0.000024 0.000090 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1641 288. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1380 427. Error on total polarization charges = 0.01054 SCF Done: E(RB3LYP) = -350.909198900 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10507908D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000304039 0.001028985 -0.000211123 2 6 0.000068925 0.000370525 -0.000147299 3 6 0.000087056 -0.000111626 -0.000368908 4 6 0.000025423 0.000471064 0.001042246 5 6 -0.005082442 0.005104100 0.000568735 6 6 0.002430781 -0.006198784 -0.002229595 7 6 -0.000790061 0.000360687 0.000966222 8 1 -0.000142808 0.000062297 -0.000116180 9 1 -0.000107367 0.000013808 0.000187501 10 1 0.000003141 0.000004270 0.000176428 11 1 0.001724033 0.001292078 0.001454658 12 8 0.001643244 -0.001499780 -0.000538565 13 1 0.000213232 -0.000048995 -0.000220758 14 1 0.000220143 -0.000094394 -0.000135977 15 1 0.000103213 -0.000419503 -0.000235064 16 1 0.000110555 -0.000173499 0.000398242 17 1 -0.000030738 -0.000232445 -0.000153983 18 1 -0.000023439 0.000003062 -0.000127311 19 1 -0.000016549 -0.000139423 -0.000030859 20 1 0.000022627 0.000039315 -0.000030383 21 1 -0.000039935 0.000037050 -0.000073468 22 1 -0.000131367 0.000010616 -0.000051768 23 1 0.000016372 0.000120591 -0.000122790 ------------------------------------------------------------------- Cartesian Forces: Max 0.006198784 RMS 0.001312866 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000092( 1) 3 C 2 -0.002571( 2) 1 -0.006855( 23) 4 C 3 0.000924( 3) 2 -0.009966( 24) 1 0.017383( 44) 0 5 C 4 0.001653( 4) 3 0.001750( 25) 2 0.010493( 45) 0 6 C 1 -0.001425( 5) 2 0.001649( 26) 3 0.019629( 46) 0 7 C 6 -0.001119( 6) 1 -0.000806( 27) 2 0.003696( 47) 0 8 H 7 -0.000048( 7) 6 0.000308( 28) 1 0.000225( 48) 0 9 H 7 0.000045( 8) 6 -0.000434( 29) 1 0.000043( 49) 0 10 H 7 -0.000048( 9) 6 -0.000348( 30) 1 -0.000036( 50) 0 11 H 6 0.001413( 10) 1 0.002230( 31) 2 0.004305( 51) 0 12 O 5 0.002790( 11) 6 0.000344( 32) 1 -0.000211( 52) 0 13 H 12 0.000067( 12) 5 0.000488( 33) 6 -0.000231( 53) 0 14 H 12 0.000069( 13) 5 0.000480( 34) 6 0.000073( 54) 0 15 H 5 -0.000110( 14) 6 -0.000321( 35) 1 -0.000825( 55) 0 16 H 4 0.000036( 15) 3 -0.000501( 36) 2 0.000723( 56) 0 17 H 4 -0.000022( 16) 3 -0.000315( 37) 2 0.000448( 57) 0 18 H 3 0.000023( 17) 2 -0.000166( 38) 1 0.000193( 58) 0 19 H 3 -0.000031( 18) 2 -0.000034( 39) 1 0.000269( 59) 0 20 H 2 0.000010( 19) 1 -0.000074( 40) 6 -0.000078( 60) 0 21 H 2 -0.000034( 20) 1 -0.000136( 41) 6 -0.000104( 61) 0 22 H 1 -0.000031( 21) 2 0.000139( 42) 3 0.000234( 62) 0 23 H 1 0.000047( 22) 2 0.000234( 43) 3 0.000234( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019628532 RMS 0.004012152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 7.70D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 5.13D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.61D-08 Maximum DWI energy std dev = 0.000000112 at pt 38 Maximum DWI gradient std dev = 0.024712859 at pt 57 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.63688 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524330 -0.585545 -0.178919 2 6 0 -1.520319 -0.593233 1.353219 3 6 0 -0.094142 -0.594756 1.906548 4 6 0 0.694428 0.624094 1.417467 5 6 0 0.452078 0.950527 -0.028743 6 6 0 -0.566887 0.391144 -0.800415 7 6 0 -0.636713 0.638350 -2.274087 8 1 0 -0.297777 -0.282279 -2.759019 9 1 0 -1.659049 0.825114 -2.601508 10 1 0 0.015052 1.450622 -2.590517 11 1 0 -0.648128 1.591671 -0.147454 12 8 0 2.473755 -0.604422 -1.041524 13 1 0 3.302332 -0.690994 -0.554186 14 1 0 2.242934 -1.508318 -1.289371 15 1 0 1.152259 1.608549 -0.530665 16 1 0 0.463981 1.514263 2.010593 17 1 0 1.770363 0.472959 1.521426 18 1 0 0.417393 -1.507098 1.586701 19 1 0 -0.107278 -0.602651 2.997130 20 1 0 -2.063248 0.282997 1.721865 21 1 0 -2.067433 -1.469745 1.702515 22 1 0 -1.201831 -1.560361 -0.567507 23 1 0 -2.525937 -0.421552 -0.580689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532162 0.000000 3 C 2.528773 1.529756 0.000000 4 C 2.989075 2.528066 1.531874 0.000000 5 C 2.507641 2.860658 2.536061 1.502270 0.000000 6 C 1.502291 2.552680 2.919441 2.562067 1.395234 7 C 2.583701 3.931272 4.392338 3.924247 2.514854 8 H 2.872859 4.301372 4.680451 4.387370 3.088122 9 H 2.806607 4.203667 4.978707 4.661698 3.330421 10 H 3.511621 4.699762 4.941567 4.148330 2.646465 11 H 2.347124 2.790438 3.050621 2.277640 1.278911 12 O 4.090126 4.656989 3.909644 3.274430 2.744224 13 H 4.842377 5.187072 4.195296 3.523923 3.330860 14 H 4.034464 4.688575 4.063302 3.777834 3.292760 15 H 3.478779 3.942022 3.513982 2.230242 1.084053 16 H 3.627194 2.968354 2.184099 1.094214 2.115852 17 H 3.855724 3.463185 2.182823 1.091460 2.090208 18 H 2.781540 2.155085 1.093772 2.155775 2.941221 19 H 3.477875 2.167768 1.090690 2.154755 3.446904 20 H 2.158188 1.094737 2.163778 2.795315 3.136413 21 H 2.148619 1.090695 2.168205 3.477541 3.899090 22 H 1.097850 2.173927 2.877553 3.508243 3.054544 23 H 1.091572 2.186491 3.482811 3.931509 3.325030 6 7 8 9 10 6 C 0.000000 7 C 1.495892 0.000000 8 H 2.088551 1.094346 0.000000 9 H 2.150600 1.089613 1.761871 0.000000 10 H 2.160002 1.088444 1.768954 1.787175 0.000000 11 H 1.369023 2.330562 3.233373 2.762599 2.535401 12 O 3.208549 3.569132 3.276424 4.642972 3.559186 13 H 4.025234 4.499032 4.241359 5.577223 4.420336 14 H 3.426679 3.724274 3.180919 4.732027 3.925782 15 H 2.123747 2.679781 3.262421 3.578493 2.358214 16 H 3.197789 4.509682 5.153351 5.123832 4.623397 17 H 3.295509 4.497475 4.813501 5.374334 4.576573 18 H 3.204755 4.540899 4.571316 5.224166 5.134115 19 H 3.952242 5.441149 5.768204 5.982579 5.954216 20 H 2.934738 4.257805 4.849200 4.375936 4.927404 21 H 3.461100 4.722752 4.944395 4.894667 5.594230 22 H 2.065375 2.840089 2.693238 3.168075 3.826146 23 H 2.132284 2.749574 3.119169 2.527722 3.741800 11 12 13 14 15 11 H 0.000000 12 O 3.920247 0.000000 13 H 4.580625 0.965159 0.000000 14 H 4.390005 0.965265 1.526710 0.000000 15 H 1.840796 2.627654 3.148216 3.388225 0.000000 16 H 2.428980 4.224148 4.415595 4.815645 2.634503 17 H 3.144166 2.867790 2.830173 3.471219 2.425426 18 H 3.707425 3.457024 3.684060 3.406522 3.838036 19 H 3.872464 4.792959 4.923930 4.971702 4.349848 20 H 2.685060 5.385928 5.909189 5.551536 4.143726 21 H 3.848257 5.375958 5.876523 5.247107 4.982911 22 H 3.227746 3.827328 4.587315 3.519971 3.947795 23 H 2.786921 5.024215 5.834554 4.942208 4.201540 16 17 18 19 20 16 H 0.000000 17 H 1.740756 0.000000 18 H 3.051307 2.399044 0.000000 19 H 2.404354 2.619194 1.755737 0.000000 20 H 2.825999 3.843545 3.062072 2.497297 0.000000 21 H 3.925210 4.305296 2.487804 2.504014 1.752854 22 H 4.344519 4.163168 2.695428 3.849921 3.062880 23 H 4.404740 4.865926 3.813028 4.322441 2.451984 21 22 23 21 H 0.000000 22 H 2.431148 0.000000 23 H 2.553812 1.746516 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0632744 1.6300122 1.1449977 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5667365640 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.99D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000276 0.000045 0.000117 Rot= 1.000000 -0.000072 -0.000023 0.000090 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 269. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 1620 241. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 269. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1255 575. Error on total polarization charges = 0.01054 SCF Done: E(RB3LYP) = -350.909504228 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10923452D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.20D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 4.52D-03 9.77D-03. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 5.61D-05 1.19D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 1.54D-07 4.90D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.29D-10 1.29D-06. 37 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.11D-13 4.18D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 1.84D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 369 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289533 0.001109639 -0.000267341 2 6 0.000083447 0.000407762 -0.000186459 3 6 0.000094041 -0.000141963 -0.000406149 4 6 0.000128833 0.000411445 0.001114053 5 6 -0.005585287 0.005755933 0.000708380 6 6 0.002482929 -0.006702175 -0.002446489 7 6 -0.000817835 0.000272485 0.001060032 8 1 -0.000145620 0.000062968 -0.000132577 9 1 -0.000114462 -0.000006515 0.000199521 10 1 -0.000000094 0.000002110 0.000196374 11 1 0.001872591 0.001524860 0.001605832 12 8 0.001750292 -0.001636287 -0.000592636 13 1 0.000222281 -0.000047241 -0.000226381 14 1 0.000246833 -0.000103157 -0.000153826 15 1 0.000149070 -0.000508153 -0.000257784 16 1 0.000127603 -0.000194264 0.000429083 17 1 -0.000025366 -0.000258676 -0.000156496 18 1 -0.000029163 -0.000001386 -0.000136305 19 1 -0.000019560 -0.000152936 -0.000033867 20 1 0.000025019 0.000042787 -0.000035572 21 1 -0.000043657 0.000041192 -0.000081789 22 1 -0.000133164 0.000008607 -0.000055110 23 1 0.000020801 0.000112964 -0.000144493 ------------------------------------------------------------------- Cartesian Forces: Max 0.006702175 RMS 0.001437616 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000054( 1) 3 C 2 -0.002713( 2) 1 -0.007287( 23) 4 C 3 0.001025( 3) 2 -0.010511( 24) 1 0.019394( 44) 0 5 C 4 0.001741( 4) 3 0.002108( 25) 2 0.011762( 45) 0 6 C 1 -0.001601( 5) 2 0.002182( 26) 3 0.021188( 46) 0 7 C 6 -0.001240( 6) 1 -0.001069( 27) 2 0.003632( 47) 0 8 H 7 -0.000043( 7) 6 0.000340( 28) 1 0.000231( 48) 0 9 H 7 0.000044( 8) 6 -0.000465( 29) 1 0.000006( 49) 0 10 H 7 -0.000057( 9) 6 -0.000384( 30) 1 -0.000042( 50) 0 11 H 6 0.001654( 10) 1 0.002508( 31) 2 0.004667( 51) 0 12 O 5 0.003005( 11) 6 0.000288( 32) 1 -0.000266( 52) 0 13 H 12 0.000071( 12) 5 0.000500( 33) 6 -0.000243( 53) 0 14 H 12 0.000075( 13) 5 0.000538( 34) 6 0.000085( 54) 0 15 H 5 -0.000131( 14) 6 -0.000316( 35) 1 -0.001008( 55) 0 16 H 4 0.000031( 15) 3 -0.000536( 36) 2 0.000794( 56) 0 17 H 4 -0.000014( 16) 3 -0.000360( 37) 2 0.000474( 57) 0 18 H 3 0.000026( 17) 2 -0.000187( 38) 1 0.000200( 58) 0 19 H 3 -0.000034( 18) 2 -0.000041( 39) 1 0.000295( 59) 0 20 H 2 0.000010( 19) 1 -0.000085( 40) 6 -0.000085( 60) 0 21 H 2 -0.000038( 20) 1 -0.000151( 41) 6 -0.000115( 61) 0 22 H 1 -0.000029( 21) 2 0.000144( 42) 3 0.000239( 62) 0 23 H 1 0.000049( 22) 2 0.000280( 43) 3 0.000221( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021187630 RMS 0.004382507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.03D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 6.87D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 4.02D-08 Maximum DWI energy std dev = 0.000000061 at pt 15 Maximum DWI gradient std dev = 0.016096332 at pt 64 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.70779 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524515 -0.584799 -0.179119 2 6 0 -1.520256 -0.592954 1.353081 3 6 0 -0.094077 -0.594860 1.906268 4 6 0 0.694557 0.624342 1.418225 5 6 0 0.448135 0.954572 -0.028220 6 6 0 -0.565237 0.386605 -0.802077 7 6 0 -0.637254 0.638486 -2.273365 8 1 0 -0.298929 -0.281759 -2.760127 9 1 0 -1.659966 0.824963 -2.599907 10 1 0 0.015028 1.450619 -2.588871 11 1 0 -0.632122 1.603862 -0.134383 12 8 0 2.474643 -0.605266 -1.041833 13 1 0 3.304101 -0.691371 -0.555953 14 1 0 2.244975 -1.509181 -1.290639 15 1 0 1.153848 1.604382 -0.532937 16 1 0 0.465053 1.512635 2.014109 17 1 0 1.770179 0.470817 1.520198 18 1 0 0.417138 -1.507133 1.585600 19 1 0 -0.107445 -0.603903 2.996853 20 1 0 -2.063055 0.283364 1.721567 21 1 0 -2.067783 -1.469404 1.701830 22 1 0 -1.202892 -1.560262 -0.567931 23 1 0 -2.525750 -0.420720 -0.581914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532228 0.000000 3 C 2.528852 1.529708 0.000000 4 C 2.989617 2.528132 1.531857 0.000000 5 C 2.506747 2.859614 2.537120 1.503987 0.000000 6 C 1.500638 2.552705 2.918972 2.563853 1.395838 7 C 2.582543 3.930299 4.391528 3.924507 2.513694 8 H 2.873238 4.301972 4.681371 4.389380 3.090297 9 H 2.804638 4.201919 4.977301 4.661482 3.327832 10 H 3.509989 4.698114 4.939855 4.147446 2.643970 11 H 2.364022 2.797737 3.047643 2.264979 1.264834 12 O 4.091204 4.657787 3.910208 3.276053 2.750861 13 H 4.844470 5.189269 4.197554 3.526783 3.338288 14 H 4.037203 4.691022 4.065386 3.780695 3.300365 15 H 3.477259 3.941596 3.513361 2.231246 1.083985 16 H 3.628755 2.968488 2.183070 1.093990 2.117269 17 H 3.854479 3.462152 2.181781 1.091297 2.092705 18 H 2.781178 2.154828 1.093805 2.155960 2.943699 19 H 3.477822 2.167520 1.090704 2.154962 3.447982 20 H 2.157855 1.094690 2.163855 2.795122 3.133425 21 H 2.148403 1.090677 2.168441 3.477748 3.898535 22 H 1.098245 2.174096 2.878043 3.509647 3.056398 23 H 1.091622 2.187439 3.483448 3.932313 3.322950 6 7 8 9 10 6 C 0.000000 7 C 1.494430 0.000000 8 H 2.086047 1.094647 0.000000 9 H 2.150066 1.089652 1.761512 0.000000 10 H 2.159043 1.088382 1.768906 1.788063 0.000000 11 H 1.389965 2.346747 3.249787 2.782436 2.542990 12 O 3.206581 3.570363 3.278702 4.644151 3.559451 13 H 4.024225 4.500256 4.243581 5.578438 4.420279 14 H 3.424907 3.726321 3.183929 4.734022 3.926637 15 H 2.123834 2.677703 3.260132 3.577346 2.355296 16 H 3.203177 4.512389 5.157213 5.126182 4.625343 17 H 3.294574 4.496106 4.813394 5.372763 4.574387 18 H 3.201922 4.539498 4.571612 5.222213 5.131881 19 H 3.952537 5.440536 5.769165 5.981279 5.952846 20 H 2.936476 4.256583 4.849441 4.373894 4.925524 21 H 3.460052 4.721419 4.944533 4.892380 5.592383 22 H 2.061969 2.839532 2.693964 3.166566 3.825301 23 H 2.131632 2.747607 3.118117 2.524600 3.739698 11 12 13 14 15 11 H 0.000000 12 O 3.918635 0.000000 13 H 4.575988 0.965139 0.000000 14 H 4.393819 0.965254 1.526540 0.000000 15 H 1.829900 2.624122 3.145568 3.385106 0.000000 16 H 2.414153 4.226433 4.418490 4.818802 2.640132 17 H 3.129294 2.866745 2.830902 3.470826 2.424912 18 H 3.706424 3.456891 3.685956 3.407894 3.835684 19 H 3.867060 4.793554 4.926330 4.973530 4.350494 20 H 2.689950 5.386719 5.911308 5.553892 4.144435 21 H 3.857170 5.376621 5.878780 5.249412 4.982093 22 H 3.244290 3.828951 4.590000 3.523166 3.945937 23 H 2.808031 5.024889 5.836188 4.944376 4.200343 16 17 18 19 20 16 H 0.000000 17 H 1.741460 0.000000 18 H 3.050396 2.397349 0.000000 19 H 2.402764 2.619352 1.755747 0.000000 20 H 2.826309 3.843094 3.061980 2.497600 0.000000 21 H 3.924963 4.304346 2.487924 2.503817 1.752885 22 H 4.346455 4.162297 2.695370 3.849976 3.062782 23 H 4.407051 4.865051 3.813005 4.323115 2.452721 21 22 23 21 H 0.000000 22 H 2.430660 0.000000 23 H 2.554400 1.746054 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623457 1.6293919 1.1449696 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5276090931 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.83D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000270 0.000051 0.000118 Rot= 1.000000 -0.000069 -0.000021 0.000087 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8197227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1624 248. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1600 207. Error on total polarization charges = 0.01054 SCF Done: E(RB3LYP) = -350.909839555 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.11335654D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000266059 0.001160739 -0.000330081 2 6 0.000100920 0.000437351 -0.000229512 3 6 0.000102341 -0.000171573 -0.000440202 4 6 0.000243396 0.000346405 0.001177441 5 6 -0.006149586 0.006420626 0.000862027 6 6 0.002491801 -0.007087458 -0.002615104 7 6 -0.000827663 0.000148048 0.001134299 8 1 -0.000147257 0.000064661 -0.000150461 9 1 -0.000120833 -0.000031225 0.000210276 10 1 -0.000004789 -0.000001698 0.000219287 11 1 0.002081829 0.001692409 0.001739098 12 8 0.001837534 -0.001760573 -0.000647267 13 1 0.000229552 -0.000046375 -0.000228893 14 1 0.000274690 -0.000114357 -0.000170667 15 1 0.000214758 -0.000583789 -0.000296340 16 1 0.000147615 -0.000218739 0.000466784 17 1 -0.000021335 -0.000286354 -0.000161020 18 1 -0.000035262 -0.000006366 -0.000145109 19 1 -0.000023038 -0.000166489 -0.000037039 20 1 0.000026921 0.000049119 -0.000041334 21 1 -0.000046347 0.000044998 -0.000091570 22 1 -0.000135416 0.000008939 -0.000056591 23 1 0.000026229 0.000101700 -0.000168019 ------------------------------------------------------------------- Cartesian Forces: Max 0.007087458 RMS 0.001556375 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000027( 1) 3 C 2 -0.002895( 2) 1 -0.007895( 23) 4 C 3 0.001120( 3) 2 -0.011248( 24) 1 0.021539( 44) 0 5 C 4 0.001846( 4) 3 0.002429( 25) 2 0.013180( 45) 0 6 C 1 -0.001753( 5) 2 0.002705( 26) 3 0.022873( 46) 0 7 C 6 -0.001348( 6) 1 -0.001375( 27) 2 0.003451( 47) 0 8 H 7 -0.000037( 7) 6 0.000375( 28) 1 0.000233( 48) 0 9 H 7 0.000043( 8) 6 -0.000494( 29) 1 -0.000040( 49) 0 10 H 7 -0.000070( 9) 6 -0.000425( 30) 1 -0.000048( 50) 0 11 H 6 0.001816( 10) 1 0.002845( 31) 2 0.005117( 51) 0 12 O 5 0.003199( 11) 6 0.000201( 32) 1 -0.000324( 52) 0 13 H 12 0.000076( 12) 5 0.000507( 33) 6 -0.000250( 53) 0 14 H 12 0.000083( 13) 5 0.000598( 34) 6 0.000094( 54) 0 15 H 5 -0.000123( 14) 6 -0.000314( 35) 1 -0.001203( 55) 0 16 H 4 0.000025( 15) 3 -0.000579( 36) 2 0.000879( 56) 0 17 H 4 -0.000008( 16) 3 -0.000406( 37) 2 0.000504( 57) 0 18 H 3 0.000030( 17) 2 -0.000210( 38) 1 0.000206( 58) 0 19 H 3 -0.000037( 18) 2 -0.000048( 39) 1 0.000321( 59) 0 20 H 2 0.000012( 19) 1 -0.000100( 40) 6 -0.000095( 60) 0 21 H 2 -0.000043( 20) 1 -0.000169( 41) 6 -0.000123( 61) 0 22 H 1 -0.000029( 21) 2 0.000148( 42) 3 0.000243( 62) 0 23 H 1 0.000051( 22) 2 0.000331( 43) 3 0.000201( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022873254 RMS 0.004793339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.87D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.57D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.64D-08 Maximum DWI energy std dev = 0.000000062 at pt 38 Maximum DWI gradient std dev = 0.008760730 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.77871 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524673 -0.584076 -0.179338 2 6 0 -1.520190 -0.592679 1.352928 3 6 0 -0.094012 -0.594975 1.905989 4 6 0 0.694740 0.624535 1.418964 5 6 0 0.444199 0.958678 -0.027655 6 6 0 -0.563708 0.382186 -0.803709 7 6 0 -0.637763 0.638540 -2.272654 8 1 0 -0.299990 -0.281293 -2.761251 9 1 0 -1.660854 0.824651 -2.598361 10 1 0 0.014975 1.450591 -2.587211 11 1 0 -0.616103 1.616516 -0.121337 12 8 0 2.475500 -0.606098 -1.042140 13 1 0 3.305786 -0.691700 -0.557620 14 1 0 2.247064 -1.510045 -1.291937 15 1 0 1.155674 1.599947 -0.535254 16 1 0 0.466202 1.510952 2.017628 17 1 0 1.770042 0.468633 1.519005 18 1 0 0.416859 -1.507199 1.584520 19 1 0 -0.107624 -0.605154 2.996575 20 1 0 -2.062855 0.283736 1.721242 21 1 0 -2.068129 -1.469064 1.701134 22 1 0 -1.203857 -1.560172 -0.568353 23 1 0 -2.525545 -0.420033 -0.583201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532296 0.000000 3 C 2.528932 1.529662 0.000000 4 C 2.990168 2.528218 1.531838 0.000000 5 C 2.505904 2.858591 2.538206 1.505699 0.000000 6 C 1.498985 2.552705 2.918548 2.565678 1.396596 7 C 2.581351 3.929303 4.390704 3.924768 2.512598 8 H 2.873639 4.302594 4.682302 4.391380 3.092554 9 H 2.802629 4.200154 4.975892 4.661306 3.325318 10 H 3.508310 4.696422 4.938124 4.146552 2.641503 11 H 2.381485 2.805597 3.045214 2.252746 1.251307 12 O 4.092225 4.658548 3.910752 3.277591 2.757515 13 H 4.846444 5.191343 4.199685 3.529437 3.345637 14 H 4.039963 4.693514 4.067520 3.783534 3.308069 15 H 3.475758 3.941203 3.512700 2.232231 1.084010 16 H 3.630342 2.968643 2.182025 1.093784 2.118650 17 H 3.853273 3.461154 2.180760 1.091141 2.095271 18 H 2.780809 2.154563 1.093839 2.156135 2.946253 19 H 3.477772 2.167274 1.090719 2.155175 3.449065 20 H 2.157530 1.094644 2.163933 2.794967 3.130416 21 H 2.148191 1.090659 2.168671 3.477963 3.898005 22 H 1.098644 2.174264 2.878494 3.510989 3.058275 23 H 1.091677 2.188410 3.484110 3.933195 3.320972 6 7 8 9 10 6 C 0.000000 7 C 1.492983 0.000000 8 H 2.083680 1.094948 0.000000 9 H 2.149484 1.089697 1.761135 0.000000 10 H 2.158064 1.088319 1.768874 1.788946 0.000000 11 H 1.411364 2.363275 3.266612 2.802535 2.550750 12 O 3.204737 3.571511 3.280882 4.645244 3.559691 13 H 4.023279 4.501384 4.245709 5.579557 4.420191 14 H 3.423353 3.728331 3.186880 4.735966 3.927509 15 H 2.123978 2.675682 3.257773 3.576356 2.352452 16 H 3.208547 4.515126 5.161093 5.128619 4.627288 17 H 3.293761 4.494782 4.813316 5.371266 4.572255 18 H 3.199207 4.538085 4.571919 5.220241 5.129657 19 H 3.952849 5.439908 5.770135 5.979982 5.951453 20 H 2.938114 4.255346 4.849710 4.371860 4.923585 21 H 3.458996 4.720057 4.944694 4.890058 5.590494 22 H 2.058625 2.838915 2.694682 3.164990 3.824400 23 H 2.130959 2.745642 3.117089 2.521468 3.737584 11 12 13 14 15 11 H 0.000000 12 O 3.917385 0.000000 13 H 4.571589 0.965123 0.000000 14 H 4.398115 0.965247 1.526369 0.000000 15 H 1.819559 2.620211 3.142471 3.381678 0.000000 16 H 2.399521 4.228637 4.421179 4.821941 2.645846 17 H 3.114811 2.865690 2.831475 3.470462 2.424314 18 H 3.706017 3.456781 3.687777 3.409349 3.833229 19 H 3.862092 4.794138 4.928607 4.975412 4.351116 20 H 2.695271 5.387463 5.913289 5.556285 4.145251 21 H 3.866599 5.377252 5.880921 5.251767 4.981282 22 H 3.261384 3.830457 4.592520 3.526322 3.943961 23 H 2.829632 5.025505 5.837711 4.946537 4.199284 16 17 18 19 20 16 H 0.000000 17 H 1.742141 0.000000 18 H 3.049468 2.395685 0.000000 19 H 2.401150 2.619516 1.755753 0.000000 20 H 2.826664 3.842679 3.061883 2.497905 0.000000 21 H 3.924729 4.303417 2.488016 2.503615 1.752924 22 H 4.348356 4.161392 2.695253 3.849999 3.062697 23 H 4.409486 4.864264 3.812963 4.323819 2.453534 21 22 23 21 H 0.000000 22 H 2.430193 0.000000 23 H 2.554972 1.745565 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0613780 1.6287735 1.1449440 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4852009338 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.67D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000279 0.000047 0.000117 Rot= 1.000000 -0.000068 -0.000020 0.000087 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8157603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1633 288. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 4.17D-15 for 1610 154. Error on total polarization charges = 0.01053 SCF Done: E(RB3LYP) = -350.910203604 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.11710028D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000226707 0.001208584 -0.000394648 2 6 0.000115971 0.000467302 -0.000274601 3 6 0.000110231 -0.000206392 -0.000474247 4 6 0.000364183 0.000260341 0.001229492 5 6 -0.006521098 0.007071384 0.001041523 6 6 0.002428409 -0.007509551 -0.002822203 7 6 -0.000821387 0.000005589 0.001212789 8 1 -0.000145309 0.000062144 -0.000172808 9 1 -0.000126448 -0.000059506 0.000220412 10 1 -0.000009014 -0.000004477 0.000238067 11 1 0.002163358 0.002001968 0.001883240 12 8 0.001913610 -0.001883350 -0.000700331 13 1 0.000233355 -0.000041790 -0.000229538 14 1 0.000300496 -0.000122934 -0.000187651 15 1 0.000252891 -0.000695034 -0.000307515 16 1 0.000170947 -0.000239444 0.000495383 17 1 -0.000014220 -0.000311397 -0.000164633 18 1 -0.000041115 -0.000011829 -0.000152775 19 1 -0.000026165 -0.000179507 -0.000040308 20 1 0.000030911 0.000052893 -0.000047742 21 1 -0.000049103 0.000048204 -0.000099364 22 1 -0.000136011 -0.000001106 -0.000059201 23 1 0.000032215 0.000087908 -0.000193343 ------------------------------------------------------------------- Cartesian Forces: Max 0.007509551 RMS 0.001666338 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000039( 1) 3 C 2 -0.002910( 2) 1 -0.007969( 23) 4 C 3 0.001237( 3) 2 -0.011267( 24) 1 0.023395( 44) 0 5 C 4 0.001865( 4) 3 0.002921( 25) 2 0.014257( 45) 0 6 C 1 -0.001943( 5) 2 0.003405( 26) 3 0.023852( 46) 0 7 C 6 -0.001455( 6) 1 -0.001697( 27) 2 0.003184( 47) 0 8 H 7 -0.000025( 7) 6 0.000414( 28) 1 0.000232( 48) 0 9 H 7 0.000040( 8) 6 -0.000522( 29) 1 -0.000093( 49) 0 10 H 7 -0.000080( 9) 6 -0.000458( 30) 1 -0.000055( 50) 0 11 H 6 0.002135( 10) 1 0.003098( 31) 2 0.005336( 51) 0 12 O 5 0.003375( 11) 6 0.000091( 32) 1 -0.000384( 52) 0 13 H 12 0.000079( 12) 5 0.000506( 33) 6 -0.000259( 53) 0 14 H 12 0.000089( 13) 5 0.000654( 34) 6 0.000106( 54) 0 15 H 5 -0.000169( 14) 6 -0.000300( 35) 1 -0.001401( 55) 0 16 H 4 0.000018( 15) 3 -0.000603( 36) 2 0.000955( 56) 0 17 H 4 0.000002( 16) 3 -0.000448( 37) 2 0.000531( 57) 0 18 H 3 0.000034( 17) 2 -0.000231( 38) 1 0.000210( 58) 0 19 H 3 -0.000041( 18) 2 -0.000054( 39) 1 0.000346( 59) 0 20 H 2 0.000011( 19) 1 -0.000113( 40) 6 -0.000105( 60) 0 21 H 2 -0.000047( 20) 1 -0.000184( 41) 6 -0.000131( 61) 0 22 H 1 -0.000020( 21) 2 0.000146( 42) 3 0.000250( 62) 0 23 H 1 0.000053( 22) 2 0.000385( 43) 3 0.000177( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023851889 RMS 0.005074926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 8.42D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 5.60D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.47D-08 Maximum DWI energy std dev = 0.000000072 at pt 29 Maximum DWI gradient std dev = 0.015085424 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.84962 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524795 -0.583387 -0.179581 2 6 0 -1.520120 -0.592407 1.352758 3 6 0 -0.093948 -0.595103 1.905709 4 6 0 0.694984 0.624660 1.419678 5 6 0 0.440321 0.962864 -0.027018 6 6 0 -0.562344 0.377877 -0.805329 7 6 0 -0.638225 0.638496 -2.271953 8 1 0 -0.300961 -0.280875 -2.762463 9 1 0 -1.661710 0.824156 -2.596859 10 1 0 0.014888 1.450545 -2.585537 11 1 0 -0.600546 1.630262 -0.108311 12 8 0 2.476326 -0.606921 -1.042449 13 1 0 3.307373 -0.691968 -0.559167 14 1 0 2.249185 -1.510908 -1.293260 15 1 0 1.157758 1.595127 -0.537543 16 1 0 0.467442 1.509244 2.021086 17 1 0 1.769968 0.466430 1.517880 18 1 0 0.416559 -1.507300 1.583465 19 1 0 -0.107810 -0.606406 2.996296 20 1 0 -2.062641 0.284110 1.720893 21 1 0 -2.068469 -1.468724 1.700437 22 1 0 -1.204763 -1.560154 -0.568752 23 1 0 -2.525308 -0.419505 -0.584571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532372 0.000000 3 C 2.529011 1.529617 0.000000 4 C 2.990723 2.528323 1.531817 0.000000 5 C 2.505164 2.857618 2.539319 1.507370 0.000000 6 C 1.497298 2.552670 2.918187 2.567573 1.397611 7 C 2.580121 3.928281 4.389860 3.925020 2.511616 8 H 2.874120 4.303306 4.683314 4.393428 3.095004 9 H 2.800563 4.198353 4.974464 4.661156 3.322930 10 H 3.506583 4.694685 4.936376 4.145644 2.639100 11 H 2.399907 2.814355 3.043874 2.241513 1.239125 12 O 4.093173 4.659271 3.911276 3.279030 2.764171 13 H 4.848270 5.193270 4.201664 3.531842 3.352855 14 H 4.042709 4.696031 4.069690 3.786321 3.315857 15 H 3.474212 3.940757 3.511888 2.233087 1.084024 16 H 3.631948 2.968839 2.180997 1.093598 2.119905 17 H 3.852136 3.460214 2.179782 1.090995 2.097884 18 H 2.780432 2.154293 1.093875 2.156294 2.948887 19 H 3.477725 2.167033 1.090733 2.155395 3.450142 20 H 2.157227 1.094594 2.164007 2.794853 3.127414 21 H 2.147992 1.090642 2.168890 3.478183 3.897531 22 H 1.099067 2.174439 2.878922 3.512308 3.060294 23 H 1.091742 2.189416 3.484802 3.934155 3.319151 6 7 8 9 10 6 C 0.000000 7 C 1.491532 0.000000 8 H 2.081502 1.095258 0.000000 9 H 2.148802 1.089750 1.760726 0.000000 10 H 2.157070 1.088262 1.768863 1.789825 0.000000 11 H 1.433793 2.380413 3.284314 2.822897 2.558848 12 O 3.203056 3.572559 3.282998 4.646237 3.559911 13 H 4.022421 4.502390 4.247774 5.580556 4.420067 14 H 3.422028 3.730270 3.189793 4.737826 3.928392 15 H 2.124184 2.673738 3.255382 3.575553 2.349752 16 H 3.213888 4.517841 5.165009 5.131087 4.629171 17 H 3.293148 4.493533 4.813373 5.369866 4.570210 18 H 3.196636 4.536658 4.572313 5.218237 5.127452 19 H 3.953197 5.439262 5.771186 5.978670 5.950038 20 H 2.939640 4.254100 4.850073 4.369825 4.921588 21 H 3.457920 4.718671 4.944952 4.887689 5.588566 22 H 2.055391 2.838295 2.695511 3.163376 3.823516 23 H 2.130206 2.743666 3.116111 2.518292 3.735444 11 12 13 14 15 11 H 0.000000 12 O 3.917236 0.000000 13 H 4.568134 0.965108 0.000000 14 H 4.403637 0.965242 1.526211 0.000000 15 H 1.810278 2.615830 3.138808 3.377836 0.000000 16 H 2.385283 4.230723 4.423601 4.825020 2.651508 17 H 3.101345 2.864666 2.831894 3.470163 2.423535 18 H 3.706872 3.456696 3.689504 3.410876 3.830549 19 H 3.857986 4.794707 4.930731 4.977333 4.351600 20 H 2.701080 5.388155 5.915104 5.558692 4.146115 21 H 3.876865 5.377851 5.882927 5.254154 4.980389 22 H 3.279609 3.831900 4.594911 3.529461 3.941862 23 H 2.851855 5.026043 5.839096 4.948654 4.198324 16 17 18 19 20 16 H 0.000000 17 H 1.742771 0.000000 18 H 3.048548 2.394083 0.000000 19 H 2.399568 2.619684 1.755752 0.000000 20 H 2.827082 3.842311 3.061776 2.498207 0.000000 21 H 3.924533 4.302529 2.488079 2.503403 1.752964 22 H 4.350257 4.160542 2.695091 3.850001 3.062636 23 H 4.412038 4.863598 3.812907 4.324562 2.454445 21 22 23 21 H 0.000000 22 H 2.429725 0.000000 23 H 2.555548 1.745040 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0603400 1.6281471 1.1449183 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4349194117 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.53D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000280 0.000050 0.000116 Rot= 1.000000 -0.000067 -0.000019 0.000086 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8167500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1636 290. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 1235 877. Error on total polarization charges = 0.01053 SCF Done: E(RB3LYP) = -350.910595467 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.12040742D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000182802 0.001227661 -0.000463125 2 6 0.000130958 0.000494926 -0.000324020 3 6 0.000117842 -0.000245657 -0.000509284 4 6 0.000491002 0.000168166 0.001278260 5 6 -0.006939540 0.007728685 0.001223566 6 6 0.002329513 -0.007810640 -0.002967582 7 6 -0.000799989 -0.000166093 0.001271771 8 1 -0.000141760 0.000060214 -0.000194803 9 1 -0.000129547 -0.000089582 0.000227690 10 1 -0.000015016 -0.000007882 0.000255636 11 1 0.002303032 0.002236648 0.001997687 12 8 0.001973698 -0.001998910 -0.000752814 13 1 0.000235142 -0.000036016 -0.000227501 14 1 0.000325756 -0.000130894 -0.000203996 15 1 0.000302077 -0.000794139 -0.000324234 16 1 0.000196603 -0.000261019 0.000522607 17 1 -0.000006005 -0.000336471 -0.000169523 18 1 -0.000047263 -0.000017895 -0.000159321 19 1 -0.000028885 -0.000191353 -0.000043234 20 1 0.000034274 0.000057680 -0.000054545 21 1 -0.000051412 0.000051574 -0.000106279 22 1 -0.000136224 -0.000009180 -0.000059645 23 1 0.000038545 0.000070177 -0.000217311 ------------------------------------------------------------------- Cartesian Forces: Max 0.007810640 RMS 0.001769380 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000093( 1) 3 C 2 -0.002964( 2) 1 -0.008208( 23) 4 C 3 0.001346( 3) 2 -0.011473( 24) 1 0.025345( 44) 0 5 C 4 0.001897( 4) 3 0.003371( 25) 2 0.015463( 45) 0 6 C 1 -0.002102( 5) 2 0.004086( 26) 3 0.024942( 46) 0 7 C 6 -0.001544( 6) 1 -0.002049( 27) 2 0.002814( 47) 0 8 H 7 -0.000013( 7) 6 0.000452( 28) 1 0.000228( 48) 0 9 H 7 0.000035( 8) 6 -0.000542( 29) 1 -0.000149( 49) 0 10 H 7 -0.000091( 9) 6 -0.000488( 30) 1 -0.000063( 50) 0 11 H 6 0.002363( 10) 1 0.003411( 31) 2 0.005625( 51) 0 12 O 5 0.003530( 11) 6 -0.000043( 32) 1 -0.000447( 52) 0 13 H 12 0.000081( 12) 5 0.000498( 33) 6 -0.000266( 53) 0 14 H 12 0.000094( 13) 5 0.000709( 34) 6 0.000117( 54) 0 15 H 5 -0.000197( 14) 6 -0.000281( 35) 1 -0.001598( 55) 0 16 H 4 0.000008( 15) 3 -0.000624( 36) 2 0.001034( 56) 0 17 H 4 0.000012( 16) 3 -0.000488( 37) 2 0.000561( 57) 0 18 H 3 0.000038( 17) 2 -0.000251( 38) 1 0.000211( 58) 0 19 H 3 -0.000044( 18) 2 -0.000060( 39) 1 0.000369( 59) 0 20 H 2 0.000011( 19) 1 -0.000128( 40) 6 -0.000116( 60) 0 21 H 2 -0.000050( 20) 1 -0.000196( 41) 6 -0.000138( 61) 0 22 H 1 -0.000013( 21) 2 0.000142( 42) 3 0.000255( 62) 0 23 H 1 0.000053( 22) 2 0.000438( 43) 3 0.000145( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025344562 RMS 0.005392906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 7.79D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 5.18D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.19D-08 Maximum DWI energy std dev = 0.000000090 at pt 37 Maximum DWI gradient std dev = 0.011890235 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.92053 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524883 -0.582736 -0.179845 2 6 0 -1.520046 -0.592138 1.352572 3 6 0 -0.093883 -0.595245 1.905429 4 6 0 0.695281 0.624727 1.420370 5 6 0 0.436480 0.967128 -0.026318 6 6 0 -0.561128 0.373689 -0.806921 7 6 0 -0.638643 0.638360 -2.271268 8 1 0 -0.301840 -0.280502 -2.763745 9 1 0 -1.662529 0.823495 -2.595409 10 1 0 0.014767 1.450479 -2.583861 11 1 0 -0.585202 1.644743 -0.095396 12 8 0 2.477121 -0.607738 -1.042759 13 1 0 3.308864 -0.692181 -0.560596 14 1 0 2.251327 -1.511771 -1.294602 15 1 0 1.160041 1.590001 -0.539800 16 1 0 0.468771 1.507511 2.024496 17 1 0 1.769951 0.464212 1.516790 18 1 0 0.416239 -1.507436 1.582436 19 1 0 -0.108001 -0.607653 2.996015 20 1 0 -2.062416 0.284490 1.720520 21 1 0 -2.068801 -1.468384 1.699742 22 1 0 -1.205611 -1.560197 -0.569129 23 1 0 -2.525044 -0.419130 -0.586008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532454 0.000000 3 C 2.529088 1.529576 0.000000 4 C 2.991284 2.528444 1.531794 0.000000 5 C 2.504514 2.856684 2.540461 1.509014 0.000000 6 C 1.495592 2.552598 2.917875 2.569515 1.398832 7 C 2.578865 3.927240 4.389002 3.925268 2.510732 8 H 2.874668 4.304092 4.684388 4.395510 3.097612 9 H 2.798460 4.196531 4.973029 4.661036 3.320647 10 H 3.504822 4.692914 4.934624 4.144736 2.636759 11 H 2.419048 2.823859 3.043393 2.231057 1.227912 12 O 4.094055 4.659957 3.911781 3.280386 2.770843 13 H 4.849955 5.195055 4.203494 3.534019 3.359963 14 H 4.045437 4.698565 4.071884 3.789061 3.323726 15 H 3.472632 3.940263 3.510950 2.233836 1.084055 16 H 3.633581 2.969074 2.179986 1.093427 2.121060 17 H 3.851053 3.459325 2.178846 1.090861 2.100536 18 H 2.780047 2.154022 1.093911 2.156443 2.951604 19 H 3.477680 2.166798 1.090748 2.155615 3.451216 20 H 2.156944 1.094544 2.164080 2.794770 3.124407 21 H 2.147805 1.090626 2.169097 3.478406 3.897106 22 H 1.099503 2.174613 2.879325 3.513600 3.062430 23 H 1.091814 2.190445 3.485516 3.935185 3.317467 6 7 8 9 10 6 C 0.000000 7 C 1.490091 0.000000 8 H 2.079508 1.095571 0.000000 9 H 2.148046 1.089810 1.760290 0.000000 10 H 2.156072 1.088208 1.768868 1.790688 0.000000 11 H 1.456855 2.397933 3.302567 2.843439 2.567131 12 O 3.201527 3.573511 3.285042 4.647134 3.560118 13 H 4.021640 4.503282 4.249768 5.581441 4.419917 14 H 3.420921 3.732140 3.192658 4.739603 3.929290 15 H 2.124428 2.671866 3.252970 3.574908 2.347191 16 H 3.219187 4.520551 5.168954 5.133599 4.631018 17 H 3.292682 4.492331 4.813512 5.368537 4.568231 18 H 3.194199 4.535223 4.572777 5.216216 5.125278 19 H 3.953565 5.438602 5.772298 5.977354 5.948613 20 H 2.941051 4.252849 4.850512 4.367800 4.919544 21 H 3.456829 4.717270 4.945293 4.885293 5.586615 22 H 2.052272 2.837672 2.696435 3.161736 3.822648 23 H 2.129397 2.741695 3.115187 2.515102 3.733295 11 12 13 14 15 11 H 0.000000 12 O 3.917779 0.000000 13 H 4.565235 0.965095 0.000000 14 H 4.409941 0.965238 1.526066 0.000000 15 H 1.801767 2.611078 3.134681 3.373667 0.000000 16 H 2.371420 4.232706 4.425774 4.828042 2.657117 17 H 3.088615 2.863644 2.832143 3.469894 2.422592 18 H 3.708670 3.456637 3.691139 3.412465 3.827694 19 H 3.854585 4.795264 4.932707 4.979283 4.351965 20 H 2.707397 5.388801 5.916758 5.561106 4.147003 21 H 3.887820 5.378423 5.884803 5.256566 4.979426 22 H 3.298631 3.833278 4.597174 3.532574 3.939660 23 H 2.874588 5.026515 5.840350 4.950727 4.197451 16 17 18 19 20 16 H 0.000000 17 H 1.743361 0.000000 18 H 3.047635 2.392539 0.000000 19 H 2.398006 2.619868 1.755745 0.000000 20 H 2.827559 3.841984 3.061665 2.498507 0.000000 21 H 3.924371 4.301677 2.488114 2.503182 1.753008 22 H 4.352158 4.159719 2.694887 3.849979 3.062593 23 H 4.414704 4.863028 3.812835 4.325335 2.455439 21 22 23 21 H 0.000000 22 H 2.429259 0.000000 23 H 2.556119 1.744484 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0592455 1.6275137 1.1448942 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3790606383 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.39D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000283 0.000050 0.000114 Rot= 1.000000 -0.000066 -0.000019 0.000086 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8147712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1631 215. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-15 for 1119 840. Error on total polarization charges = 0.01053 SCF Done: E(RB3LYP) = -350.911013297 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.12311821D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000130519 0.001221708 -0.000531949 2 6 0.000144450 0.000520337 -0.000375217 3 6 0.000125278 -0.000287486 -0.000543679 4 6 0.000615812 0.000071140 0.001317776 5 6 -0.007310314 0.008361434 0.001411478 6 6 0.002185003 -0.008024727 -0.003077267 7 6 -0.000763198 -0.000365612 0.001313081 8 1 -0.000136642 0.000057380 -0.000218279 9 1 -0.000131577 -0.000121740 0.000233561 10 1 -0.000021822 -0.000012068 0.000271570 11 1 0.002433270 0.002468544 0.002097694 12 8 0.002019832 -0.002106634 -0.000804278 13 1 0.000235202 -0.000029487 -0.000223267 14 1 0.000350425 -0.000138897 -0.000219809 15 1 0.000350616 -0.000892759 -0.000338581 16 1 0.000223892 -0.000282630 0.000548769 17 1 0.000002262 -0.000360523 -0.000176524 18 1 -0.000053392 -0.000024434 -0.000165239 19 1 -0.000031455 -0.000202579 -0.000046245 20 1 0.000037826 0.000063165 -0.000060920 21 1 -0.000053588 0.000055227 -0.000112312 22 1 -0.000136589 -0.000019334 -0.000058954 23 1 0.000045226 0.000049976 -0.000241407 ------------------------------------------------------------------- Cartesian Forces: Max 0.008361434 RMS 0.001861462 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000145( 1) 3 C 2 -0.002988( 2) 1 -0.008373( 23) 4 C 3 0.001455( 3) 2 -0.011543( 24) 1 0.027170( 44) 0 5 C 4 0.001910( 4) 3 0.003838( 25) 2 0.016574( 45) 0 6 C 1 -0.002247( 5) 2 0.004796( 26) 3 0.025824( 46) 0 7 C 6 -0.001615( 6) 1 -0.002437( 27) 2 0.002346( 47) 0 8 H 7 0.000002( 7) 6 0.000492( 28) 1 0.000221( 48) 0 9 H 7 0.000030( 8) 6 -0.000560( 29) 1 -0.000209( 49) 0 10 H 7 -0.000103( 9) 6 -0.000514( 30) 1 -0.000071( 50) 0 11 H 6 0.002584( 10) 1 0.003725( 31) 2 0.005879( 51) 0 12 O 5 0.003668( 11) 6 -0.000197( 32) 1 -0.000510( 52) 0 13 H 12 0.000082( 12) 5 0.000486( 33) 6 -0.000271( 53) 0 14 H 12 0.000100( 13) 5 0.000762( 34) 6 0.000127( 54) 0 15 H 5 -0.000226( 14) 6 -0.000260( 35) 1 -0.001792( 55) 0 16 H 4 -0.000002( 15) 3 -0.000640( 36) 2 0.001114( 56) 0 17 H 4 0.000022( 16) 3 -0.000524( 37) 2 0.000593( 57) 0 18 H 3 0.000042( 17) 2 -0.000272( 38) 1 0.000211( 58) 0 19 H 3 -0.000047( 18) 2 -0.000065( 39) 1 0.000390( 59) 0 20 H 2 0.000012( 19) 1 -0.000142( 40) 6 -0.000127( 60) 0 21 H 2 -0.000054( 20) 1 -0.000206( 41) 6 -0.000146( 61) 0 22 H 1 -0.000004( 21) 2 0.000133( 42) 3 0.000263( 62) 0 23 H 1 0.000053( 22) 2 0.000492( 43) 3 0.000108( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.027170248 RMS 0.005678897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 7.42D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.93D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.88D-08 Maximum DWI energy std dev = 0.000000126 at pt 36 Maximum DWI gradient std dev = 0.009666089 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 0.99144 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524939 -0.582128 -0.180129 2 6 0 -1.519971 -0.591871 1.352371 3 6 0 -0.093819 -0.595400 1.905147 4 6 0 0.695622 0.624739 1.421042 5 6 0 0.432678 0.971466 -0.025560 6 6 0 -0.560062 0.369638 -0.808475 7 6 0 -0.639017 0.638124 -2.270603 8 1 0 -0.302635 -0.280178 -2.765101 9 1 0 -1.663313 0.822672 -2.594007 10 1 0 0.014610 1.450389 -2.582189 11 1 0 -0.570017 1.659894 -0.082612 12 8 0 2.477888 -0.608550 -1.043071 13 1 0 3.310268 -0.692340 -0.561919 14 1 0 2.253499 -1.512636 -1.295966 15 1 0 1.162503 1.584580 -0.542023 16 1 0 0.470194 1.505749 2.027874 17 1 0 1.769985 0.461975 1.515711 18 1 0 0.415901 -1.507604 1.581430 19 1 0 -0.108197 -0.608897 2.995731 20 1 0 -2.062177 0.284878 1.720128 21 1 0 -2.069129 -1.468040 1.699052 22 1 0 -1.206412 -1.560308 -0.569480 23 1 0 -2.524754 -0.418902 -0.587510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532539 0.000000 3 C 2.529161 1.529537 0.000000 4 C 2.991850 2.528579 1.531769 0.000000 5 C 2.503959 2.855793 2.541633 1.510634 0.000000 6 C 1.493876 2.552485 2.917606 2.571491 1.400245 7 C 2.577587 3.926182 4.388133 3.925517 2.509954 8 H 2.875288 4.304954 4.685529 4.397634 3.100385 9 H 2.796323 4.194685 4.971582 4.660941 3.318470 10 H 3.503032 4.691112 4.932869 4.143831 2.634484 11 H 2.438862 2.834085 3.043732 2.221343 1.217615 12 O 4.094874 4.660611 3.912268 3.281665 2.777528 13 H 4.851509 5.196711 4.205189 3.535987 3.366965 14 H 4.048151 4.701124 4.074107 3.791765 3.331678 15 H 3.471014 3.939712 3.509885 2.234478 1.084106 16 H 3.635253 2.969355 2.178990 1.093271 2.122135 17 H 3.850006 3.458480 2.177950 1.090738 2.103208 18 H 2.779650 2.153749 1.093948 2.156584 2.954401 19 H 3.477637 2.166570 1.090762 2.155836 3.452287 20 H 2.156687 1.094497 2.164153 2.794712 3.121399 21 H 2.147627 1.090611 2.169291 3.478629 3.896731 22 H 1.099950 2.174787 2.879703 3.514875 3.064693 23 H 1.091894 2.191494 3.486250 3.936279 3.315919 6 7 8 9 10 6 C 0.000000 7 C 1.488669 0.000000 8 H 2.077718 1.095883 0.000000 9 H 2.147214 1.089876 1.759828 0.000000 10 H 2.155071 1.088158 1.768888 1.791534 0.000000 11 H 1.480451 2.415797 3.321312 2.864147 2.575571 12 O 3.200161 3.574371 3.287023 4.647940 3.560317 13 H 4.020951 4.504064 4.251701 5.582218 4.419745 14 H 3.420048 3.733944 3.195486 4.741307 3.930205 15 H 2.124691 2.670064 3.250543 3.574406 2.344770 16 H 3.224446 4.523276 5.172950 5.136169 4.632851 17 H 3.292338 4.491157 4.813720 5.367255 4.566300 18 H 3.191894 4.533779 4.573313 5.214172 5.123132 19 H 3.953947 5.437931 5.773477 5.976031 5.947179 20 H 2.942340 4.251599 4.851036 4.365785 4.917458 21 H 3.455725 4.715857 4.945723 4.882868 5.584642 22 H 2.049287 2.837051 2.697461 3.160073 3.821804 23 H 2.128529 2.739728 3.114315 2.511895 3.731134 11 12 13 14 15 11 H 0.000000 12 O 3.918934 0.000000 13 H 4.562822 0.965083 0.000000 14 H 4.416946 0.965235 1.525933 0.000000 15 H 1.793977 2.605975 3.130121 3.369191 0.000000 16 H 2.357955 4.234596 4.427713 4.831018 2.662682 17 H 3.076566 2.862607 2.832219 3.469640 2.421476 18 H 3.711349 3.456602 3.692690 3.414117 3.824665 19 H 3.851868 4.795806 4.934545 4.981266 4.352208 20 H 2.714237 5.389404 5.918265 5.563536 4.147904 21 H 3.899440 5.378971 5.886562 5.259014 4.978388 22 H 3.318394 3.834606 4.599329 3.535681 3.937364 23 H 2.897811 5.026921 5.841482 4.952764 4.196650 16 17 18 19 20 16 H 0.000000 17 H 1.743912 0.000000 18 H 3.046729 2.391047 0.000000 19 H 2.396458 2.620075 1.755733 0.000000 20 H 2.828097 3.841694 3.061552 2.498806 0.000000 21 H 3.924245 4.300856 2.488126 2.502949 1.753059 22 H 4.354074 4.158917 2.694641 3.849933 3.062573 23 H 4.417491 4.862537 3.812745 4.326137 2.456518 21 22 23 21 H 0.000000 22 H 2.428792 0.000000 23 H 2.556688 1.743892 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0580955 1.6268710 1.1448712 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3178858579 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.26D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000287 0.000049 0.000111 Rot= 1.000000 -0.000064 -0.000018 0.000085 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8137827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1615. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1631 287. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1615. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1625 44. Error on total polarization charges = 0.01052 SCF Done: E(RB3LYP) = -350.911454823 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.12507956D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.29D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 5.16D-03 9.87D-03. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 5.89D-05 1.20D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 1.62D-07 5.46D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.29D-10 1.50D-06. 34 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.06D-13 5.61D-08. 3 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.08D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 367 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071066 0.001190726 -0.000599181 2 6 0.000154952 0.000544579 -0.000427123 3 6 0.000132039 -0.000332409 -0.000578075 4 6 0.000735330 -0.000029729 0.001348246 5 6 -0.007629153 0.008971507 0.001605888 6 6 0.001996321 -0.008138316 -0.003144891 7 6 -0.000713255 -0.000589380 0.001336453 8 1 -0.000130201 0.000053037 -0.000242384 9 1 -0.000132283 -0.000155335 0.000237757 10 1 -0.000029557 -0.000017431 0.000284793 11 1 0.002557600 0.002676355 0.002173893 12 8 0.002053603 -0.002207403 -0.000854345 13 1 0.000233404 -0.000022104 -0.000217238 14 1 0.000374306 -0.000146400 -0.000235082 15 1 0.000396632 -0.000989912 -0.000349661 16 1 0.000252536 -0.000304828 0.000572683 17 1 0.000010477 -0.000383225 -0.000185618 18 1 -0.000059454 -0.000031345 -0.000170485 19 1 -0.000033700 -0.000213001 -0.000049279 20 1 0.000041889 0.000069116 -0.000067303 21 1 -0.000055706 0.000059027 -0.000117157 22 1 -0.000136986 -0.000031113 -0.000057106 23 1 0.000052270 0.000027583 -0.000264786 ------------------------------------------------------------------- Cartesian Forces: Max 0.008971507 RMS 0.001941503 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000197( 1) 3 C 2 -0.002980( 2) 1 -0.008453( 23) 4 C 3 0.001565( 3) 2 -0.011472( 24) 1 0.028887( 44) 0 5 C 4 0.001903( 4) 3 0.004335( 25) 2 0.017590( 45) 0 6 C 1 -0.002379( 5) 2 0.005542( 26) 3 0.026510( 46) 0 7 C 6 -0.001667( 6) 1 -0.002860( 27) 2 0.001788( 47) 0 8 H 7 0.000018( 7) 6 0.000532( 28) 1 0.000213( 48) 0 9 H 7 0.000024( 8) 6 -0.000574( 29) 1 -0.000271( 49) 0 10 H 7 -0.000116( 9) 6 -0.000534( 30) 1 -0.000078( 50) 0 11 H 6 0.002776( 10) 1 0.004036( 31) 2 0.006097( 51) 0 12 O 5 0.003788( 11) 6 -0.000368( 32) 1 -0.000574( 52) 0 13 H 12 0.000083( 12) 5 0.000469( 33) 6 -0.000275( 53) 0 14 H 12 0.000105( 13) 5 0.000813( 34) 6 0.000137( 54) 0 15 H 5 -0.000257( 14) 6 -0.000235( 35) 1 -0.001979( 55) 0 16 H 4 -0.000015( 15) 3 -0.000654( 36) 2 0.001193( 56) 0 17 H 4 0.000032( 16) 3 -0.000556( 37) 2 0.000628( 57) 0 18 H 3 0.000047( 17) 2 -0.000291( 38) 1 0.000209( 58) 0 19 H 3 -0.000050( 18) 2 -0.000070( 39) 1 0.000410( 59) 0 20 H 2 0.000012( 19) 1 -0.000157( 40) 6 -0.000140( 60) 0 21 H 2 -0.000058( 20) 1 -0.000214( 41) 6 -0.000153( 61) 0 22 H 1 0.000006( 21) 2 0.000122( 42) 3 0.000271( 62) 0 23 H 1 0.000052( 22) 2 0.000544( 43) 3 0.000068( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.028887300 RMS 0.005935447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.91D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.60D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.76D-08 Maximum DWI energy std dev = 0.000000221 at pt 65 Maximum DWI gradient std dev = 0.005268269 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 1.06236 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524959 -0.581572 -0.180432 2 6 0 -1.519895 -0.591604 1.352154 3 6 0 -0.093754 -0.595572 1.904861 4 6 0 0.696003 0.624700 1.421694 5 6 0 0.428920 0.975900 -0.024733 6 6 0 -0.559152 0.365733 -0.809985 7 6 0 -0.639345 0.637784 -2.269961 8 1 0 -0.303355 -0.279898 -2.766553 9 1 0 -1.664062 0.821691 -2.592646 10 1 0 0.014413 1.450272 -2.580529 11 1 0 -0.554967 1.675616 -0.070048 12 8 0 2.478632 -0.609360 -1.043388 13 1 0 3.311589 -0.692447 -0.563135 14 1 0 2.255699 -1.513503 -1.297351 15 1 0 1.165102 1.578833 -0.544184 16 1 0 0.471716 1.503952 2.031221 17 1 0 1.770067 0.459725 1.514624 18 1 0 0.415545 -1.507806 1.580443 19 1 0 -0.108395 -0.610141 2.995441 20 1 0 -2.061921 0.285284 1.719719 21 1 0 -2.069452 -1.467689 1.698372 22 1 0 -1.207192 -1.560506 -0.569797 23 1 0 -2.524433 -0.418817 -0.589079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532627 0.000000 3 C 2.529228 1.529503 0.000000 4 C 2.992420 2.528722 1.531741 0.000000 5 C 2.503519 2.854955 2.542842 1.512225 0.000000 6 C 1.492149 2.552326 2.917378 2.573494 1.401860 7 C 2.576290 3.925109 4.387251 3.925766 2.509295 8 H 2.875994 4.305911 4.686756 4.399820 3.103358 9 H 2.794150 4.192807 4.970118 4.660862 3.316403 10 H 3.501217 4.689281 4.931116 4.142936 2.632287 11 H 2.459262 2.845001 3.044877 2.212384 1.208176 12 O 4.095632 4.661239 3.912739 3.282879 2.784246 13 H 4.852933 5.198244 4.206750 3.537755 3.373876 14 H 4.050848 4.703709 4.076357 3.794438 3.339731 15 H 3.469307 3.939048 3.508643 2.234971 1.084122 16 H 3.636968 2.969680 2.178009 1.093120 2.123115 17 H 3.848988 3.457678 2.177100 1.090626 2.105880 18 H 2.779234 2.153478 1.093985 2.156720 2.957290 19 H 3.477592 2.166350 1.090776 2.156054 3.453359 20 H 2.156466 1.094454 2.164224 2.794668 3.118390 21 H 2.147459 1.090598 2.169472 3.478848 3.896419 22 H 1.100405 2.174959 2.880065 3.516150 3.067135 23 H 1.091984 2.192564 3.487001 3.937429 3.314516 6 7 8 9 10 6 C 0.000000 7 C 1.487270 0.000000 8 H 2.076156 1.096190 0.000000 9 H 2.146300 1.089951 1.759336 0.000000 10 H 2.154072 1.088113 1.768918 1.792356 0.000000 11 H 1.504433 2.433893 3.340431 2.884923 2.584084 12 O 3.198970 3.575140 3.288965 4.648658 3.560514 13 H 4.020363 4.504737 4.253595 5.582888 4.419558 14 H 3.419420 3.735677 3.198295 4.742936 3.931141 15 H 2.124926 2.668316 3.248102 3.574021 2.342502 16 H 3.229657 4.526021 5.177015 5.138791 4.634678 17 H 3.292097 4.489995 4.814000 5.365997 4.564404 18 H 3.189722 4.532324 4.573942 5.212100 5.121017 19 H 3.954338 5.437250 5.774742 5.974694 5.945741 20 H 2.943500 4.250356 4.851661 4.363774 4.915333 21 H 3.454605 4.714434 4.946261 4.880414 5.582650 22 H 2.046471 2.836457 2.698632 3.158403 3.821014 23 H 2.127592 2.737760 3.113500 2.508661 3.728956 11 12 13 14 15 11 H 0.000000 12 O 3.920616 0.000000 13 H 4.560824 0.965073 0.000000 14 H 4.424544 0.965231 1.525815 0.000000 15 H 1.786843 2.600530 3.125137 3.364402 0.000000 16 H 2.344968 4.236392 4.429416 4.833944 2.668164 17 H 3.065185 2.861544 2.832115 3.469390 2.420139 18 H 3.714860 3.456591 3.694159 3.415830 3.821415 19 H 3.849849 4.796337 4.936247 4.983279 4.352281 20 H 2.721617 5.389969 5.919628 5.565984 4.148759 21 H 3.911693 5.379502 5.888210 5.261500 4.977217 22 H 3.338807 3.835918 4.601409 3.538807 3.934957 23 H 2.921445 5.027262 5.842492 4.954760 4.195866 16 17 18 19 20 16 H 0.000000 17 H 1.744419 0.000000 18 H 3.045824 2.389611 0.000000 19 H 2.394919 2.620315 1.755716 0.000000 20 H 2.828692 3.841435 3.061438 2.499103 0.000000 21 H 3.924153 4.300069 2.488117 2.502704 1.753119 22 H 4.356022 4.158151 2.694362 3.849867 3.062578 23 H 4.420398 4.862112 3.812636 4.326966 2.457686 21 22 23 21 H 0.000000 22 H 2.428312 0.000000 23 H 2.557258 1.743258 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0568867 1.6262155 1.1448488 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.2517262573 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.14D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000289 0.000045 0.000106 Rot= 1.000000 -0.000061 -0.000017 0.000084 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8118075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1631 288. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1624 277. Error on total polarization charges = 0.01052 SCF Done: E(RB3LYP) = -350.911917035 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.12612586D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000009559 0.001131008 -0.000662182 2 6 0.000161530 0.000568142 -0.000478208 3 6 0.000137732 -0.000379830 -0.000613113 4 6 0.000845413 -0.000129520 0.001368084 5 6 -0.007928756 0.009502070 0.001801130 6 6 0.001785932 -0.008132281 -0.003153167 7 6 -0.000654752 -0.000827482 0.001341151 8 1 -0.000122387 0.000045848 -0.000265285 9 1 -0.000131465 -0.000189333 0.000239748 10 1 -0.000038481 -0.000023753 0.000295910 11 1 0.002678263 0.002855926 0.002225559 12 8 0.002075914 -0.002298469 -0.000902492 13 1 0.000230069 -0.000014764 -0.000209751 14 1 0.000397403 -0.000155165 -0.000249949 15 1 0.000462652 -0.001060109 -0.000374311 16 1 0.000281143 -0.000326118 0.000597951 17 1 0.000018009 -0.000404829 -0.000197368 18 1 -0.000065423 -0.000038665 -0.000175330 19 1 -0.000035614 -0.000222527 -0.000052357 20 1 0.000046955 0.000074957 -0.000074758 21 1 -0.000057943 0.000063552 -0.000120853 22 1 -0.000136125 -0.000041880 -0.000054455 23 1 0.000059487 0.000003220 -0.000285952 ------------------------------------------------------------------- Cartesian Forces: Max 0.009502070 RMS 0.002006479 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000226( 1) 3 C 2 -0.002965( 2) 1 -0.008554( 23) 4 C 3 0.001656( 3) 2 -0.011357( 24) 1 0.030352( 44) 0 5 C 4 0.001893( 4) 3 0.004775( 25) 2 0.018470( 45) 0 6 C 1 -0.002475( 5) 2 0.006230( 26) 3 0.026999( 46) 0 7 C 6 -0.001701( 6) 1 -0.003309( 27) 2 0.001165( 47) 0 8 H 7 0.000036( 7) 6 0.000566( 28) 1 0.000205( 48) 0 9 H 7 0.000017( 8) 6 -0.000582( 29) 1 -0.000335( 49) 0 10 H 7 -0.000129( 9) 6 -0.000548( 30) 1 -0.000086( 50) 0 11 H 6 0.002932( 10) 1 0.004345( 31) 2 0.006283( 51) 0 12 O 5 0.003892( 11) 6 -0.000551( 32) 1 -0.000637( 52) 0 13 H 12 0.000084( 12) 5 0.000449( 33) 6 -0.000277( 53) 0 14 H 12 0.000111( 13) 5 0.000864( 34) 6 0.000146( 54) 0 15 H 5 -0.000252( 14) 6 -0.000208( 35) 1 -0.002159( 55) 0 16 H 4 -0.000026( 15) 3 -0.000667( 36) 2 0.001273( 56) 0 17 H 4 0.000040( 16) 3 -0.000584( 37) 2 0.000666( 57) 0 18 H 3 0.000051( 17) 2 -0.000311( 38) 1 0.000206( 58) 0 19 H 3 -0.000053( 18) 2 -0.000074( 39) 1 0.000429( 59) 0 20 H 2 0.000012( 19) 1 -0.000173( 40) 6 -0.000155( 60) 0 21 H 2 -0.000062( 20) 1 -0.000220( 41) 6 -0.000161( 61) 0 22 H 1 0.000015( 21) 2 0.000109( 42) 3 0.000276( 62) 0 23 H 1 0.000049( 22) 2 0.000593( 43) 3 0.000024( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.030352016 RMS 0.006153043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 7.71D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 5.13D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.02D-08 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.003307267 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 1.13327 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524953 -0.581062 -0.180750 2 6 0 -1.519819 -0.591337 1.351922 3 6 0 -0.093689 -0.595759 1.904569 4 6 0 0.696417 0.624619 1.422331 5 6 0 0.425181 0.980399 -0.023861 6 6 0 -0.558366 0.361984 -0.811439 7 6 0 -0.639636 0.637351 -2.269341 8 1 0 -0.303998 -0.279677 -2.768044 9 1 0 -1.664778 0.820562 -2.591336 10 1 0 0.014178 1.450125 -2.578883 11 1 0 -0.539869 1.691709 -0.057681 12 8 0 2.479354 -0.610171 -1.043709 13 1 0 3.312844 -0.692508 -0.564267 14 1 0 2.257946 -1.514380 -1.298765 15 1 0 1.167872 1.572882 -0.546351 16 1 0 0.473336 1.502106 2.034585 17 1 0 1.770185 0.457436 1.513502 18 1 0 0.415169 -1.508039 1.579466 19 1 0 -0.108595 -0.611388 2.995146 20 1 0 -2.061648 0.285707 1.719283 21 1 0 -2.069778 -1.467326 1.697700 22 1 0 -1.207913 -1.560747 -0.570098 23 1 0 -2.524091 -0.418870 -0.590695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532715 0.000000 3 C 2.529286 1.529472 0.000000 4 C 2.992995 2.528876 1.531713 0.000000 5 C 2.503157 2.854148 2.544080 1.513809 0.000000 6 C 1.490434 2.552125 2.917173 2.575498 1.403597 7 C 2.574981 3.924021 4.386359 3.926021 2.508724 8 H 2.876743 4.306909 4.688011 4.402025 3.106450 9 H 2.791957 4.190913 4.968646 4.660811 3.314424 10 H 3.499383 4.687424 4.929363 4.142055 2.630153 11 H 2.480125 2.856498 3.046639 2.203978 1.199344 12 O 4.096342 4.661844 3.913196 3.284040 2.790991 13 H 4.854254 5.199678 4.208204 3.539362 3.380718 14 H 4.053562 4.706342 4.078652 3.797111 3.347885 15 H 3.467628 3.938396 3.507356 2.235437 1.084261 16 H 3.638744 2.970051 2.177030 1.092979 2.124075 17 H 3.847973 3.456900 2.176276 1.090522 2.108556 18 H 2.778799 2.153206 1.094022 2.156856 2.960251 19 H 3.477543 2.166135 1.090791 2.156272 3.454433 20 H 2.156259 1.094412 2.164295 2.794631 3.115359 21 H 2.147295 1.090585 2.169644 3.479067 3.896146 22 H 1.100858 2.175132 2.880394 3.517395 3.069657 23 H 1.092080 2.193643 3.487763 3.938631 3.313225 6 7 8 9 10 6 C 0.000000 7 C 1.485903 0.000000 8 H 2.074785 1.096493 0.000000 9 H 2.145337 1.090029 1.758827 0.000000 10 H 2.153071 1.088068 1.768963 1.793154 0.000000 11 H 1.528615 2.452155 3.359771 2.905809 2.592642 12 O 3.197934 3.575833 3.290837 4.649299 3.560712 13 H 4.019865 4.505319 4.255421 5.583468 4.419360 14 H 3.419041 3.737371 3.201067 4.744519 3.932109 15 H 2.125193 2.666646 3.245658 3.573773 2.340356 16 H 3.234833 4.528828 5.181143 5.141515 4.636552 17 H 3.291901 4.488820 4.814271 5.364748 4.562521 18 H 3.187662 4.530853 4.574595 5.210005 5.118925 19 H 3.954724 5.436559 5.776034 5.973355 5.944300 20 H 2.944525 4.249104 4.852328 4.361766 4.913161 21 H 3.453480 4.713002 4.946853 4.877939 5.580641 22 H 2.043783 2.835842 2.699846 3.156701 3.820219 23 H 2.126625 2.735804 3.112721 2.505429 3.726774 11 12 13 14 15 11 H 0.000000 12 O 3.922577 0.000000 13 H 4.559004 0.965064 0.000000 14 H 4.432501 0.965230 1.525703 0.000000 15 H 1.780252 2.594816 3.119810 3.359401 0.000000 16 H 2.332404 4.238126 4.430933 4.836863 2.673690 17 H 3.054242 2.860425 2.831836 3.469123 2.418675 18 H 3.718970 3.456599 3.695565 3.417614 3.818080 19 H 3.848377 4.796856 4.937838 4.985337 4.352310 20 H 2.729515 5.390493 5.920867 5.568466 4.149664 21 H 3.924473 5.380023 5.889776 5.264049 4.976044 22 H 3.359661 3.837166 4.603381 3.541932 3.932499 23 H 2.945468 5.027552 5.843405 4.956752 4.195192 16 17 18 19 20 16 H 0.000000 17 H 1.744901 0.000000 18 H 3.044913 2.388203 0.000000 19 H 2.393361 2.620586 1.755694 0.000000 20 H 2.829344 3.841195 3.061322 2.499404 0.000000 21 H 3.924086 4.299297 2.488092 2.502446 1.753185 22 H 4.357985 4.157345 2.694030 3.849772 3.062599 23 H 4.423439 4.861724 3.812498 4.327810 2.458918 21 22 23 21 H 0.000000 22 H 2.427848 0.000000 23 H 2.557814 1.742594 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0556341 1.6255494 1.1448277 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.1819603294 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.02D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000296 0.000041 0.000102 Rot= 1.000000 -0.000059 -0.000016 0.000084 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8108208. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1365 220. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1352 1248. Error on total polarization charges = 0.01052 SCF Done: E(RB3LYP) = -350.912396165 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.12599772D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000066129 0.001045811 -0.000721333 2 6 0.000163943 0.000590464 -0.000529941 3 6 0.000141783 -0.000431229 -0.000647758 4 6 0.000941804 -0.000235170 0.001375593 5 6 -0.008059954 0.010004169 0.001976750 6 6 0.001512862 -0.008023982 -0.003122130 7 6 -0.000583460 -0.001078571 0.001334571 8 1 -0.000114685 0.000039644 -0.000289586 9 1 -0.000130573 -0.000223989 0.000241690 10 1 -0.000047649 -0.000029611 0.000304014 11 1 0.002749073 0.003037309 0.002245078 12 8 0.002088806 -0.002386660 -0.000949311 13 1 0.000225414 -0.000006025 -0.000200823 14 1 0.000419439 -0.000160923 -0.000264129 15 1 0.000478840 -0.001164426 -0.000362072 16 1 0.000310308 -0.000346561 0.000617053 17 1 0.000025673 -0.000423108 -0.000211530 18 1 -0.000071285 -0.000045972 -0.000179501 19 1 -0.000036966 -0.000231302 -0.000055762 20 1 0.000051579 0.000082682 -0.000080530 21 1 -0.000060457 0.000067980 -0.000122699 22 1 -0.000137681 -0.000059387 -0.000050142 23 1 0.000067056 -0.000021144 -0.000307503 ------------------------------------------------------------------- Cartesian Forces: Max 0.010004169 RMS 0.002052427 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000258( 1) 3 C 2 -0.002860( 2) 1 -0.008382( 23) 4 C 3 0.001750( 3) 2 -0.010841( 24) 1 0.031485( 44) 0 5 C 4 0.001836( 4) 3 0.005283( 25) 2 0.019057( 45) 0 6 C 1 -0.002566( 5) 2 0.006941( 26) 3 0.026995( 46) 0 7 C 6 -0.001720( 6) 1 -0.003764( 27) 2 0.000495( 47) 0 8 H 7 0.000054( 7) 6 0.000604( 28) 1 0.000196( 48) 0 9 H 7 0.000009( 8) 6 -0.000591( 29) 1 -0.000400( 49) 0 10 H 7 -0.000141( 9) 6 -0.000557( 30) 1 -0.000093( 50) 0 11 H 6 0.003087( 10) 1 0.004615( 31) 2 0.006343( 51) 0 12 O 5 0.003982( 11) 6 -0.000746( 32) 1 -0.000700( 52) 0 13 H 12 0.000084( 12) 5 0.000425( 33) 6 -0.000279( 53) 0 14 H 12 0.000115( 13) 5 0.000911( 34) 6 0.000157( 54) 0 15 H 5 -0.000316( 14) 6 -0.000178( 35) 1 -0.002311( 55) 0 16 H 4 -0.000039( 15) 3 -0.000672( 36) 2 0.001346( 56) 0 17 H 4 0.000048( 16) 3 -0.000604( 37) 2 0.000706( 57) 0 18 H 3 0.000056( 17) 2 -0.000330( 38) 1 0.000203( 58) 0 19 H 3 -0.000056( 18) 2 -0.000077( 39) 1 0.000446( 59) 0 20 H 2 0.000014( 19) 1 -0.000187( 40) 6 -0.000170( 60) 0 21 H 2 -0.000064( 20) 1 -0.000222( 41) 6 -0.000170( 61) 0 22 H 1 0.000028( 21) 2 0.000089( 42) 3 0.000290( 62) 0 23 H 1 0.000046( 22) 2 0.000643( 43) 3 -0.000020( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.031485205 RMS 0.006281341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 8.18D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 5.45D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 9.41D-09 Maximum DWI energy std dev = 0.000000277 at pt 71 Maximum DWI gradient std dev = 0.005969728 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 1.20419 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524910 -0.580612 -0.181086 2 6 0 -1.519746 -0.591066 1.351672 3 6 0 -0.093625 -0.595965 1.904268 4 6 0 0.696861 0.624492 1.422951 5 6 0 0.421487 0.984990 -0.022925 6 6 0 -0.557736 0.358412 -0.812826 7 6 0 -0.639885 0.636810 -2.268744 8 1 0 -0.304582 -0.279500 -2.769633 9 1 0 -1.665468 0.819277 -2.590050 10 1 0 0.013895 1.449952 -2.577242 11 1 0 -0.524828 1.708290 -0.045626 12 8 0 2.480062 -0.610991 -1.044037 13 1 0 3.314039 -0.692518 -0.565320 14 1 0 2.260254 -1.515270 -1.300222 15 1 0 1.170755 1.566615 -0.548453 16 1 0 0.475073 1.500206 2.037963 17 1 0 1.770341 0.455114 1.512327 18 1 0 0.414771 -1.508308 1.578492 19 1 0 -0.108796 -0.612649 2.994840 20 1 0 -2.061353 0.286159 1.718823 21 1 0 -2.070111 -1.466947 1.697040 22 1 0 -1.208626 -1.561081 -0.570363 23 1 0 -2.523713 -0.419057 -0.592381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532803 0.000000 3 C 2.529331 1.529447 0.000000 4 C 2.993573 2.529034 1.531682 0.000000 5 C 2.502916 2.853394 2.545356 1.515371 0.000000 6 C 1.488720 2.551867 2.916991 2.577501 1.405497 7 C 2.573655 3.922913 4.385449 3.926277 2.508274 8 H 2.877576 4.307999 4.689350 4.404299 3.109745 9 H 2.789722 4.188970 4.967141 4.660763 3.312547 10 H 3.497524 4.685528 4.927603 4.141180 2.628089 11 H 2.501517 2.868683 3.049199 2.196329 1.191298 12 O 4.097000 4.662433 3.913642 3.285156 2.797776 13 H 4.855470 5.201022 4.209556 3.540813 3.387489 14 H 4.056294 4.709044 4.081008 3.799796 3.356166 15 H 3.465856 3.937622 3.505888 2.235756 1.084375 16 H 3.640593 2.970474 2.176057 1.092842 2.124989 17 H 3.846955 3.456151 2.175490 1.090429 2.111202 18 H 2.778327 2.152936 1.094059 2.156989 2.963295 19 H 3.477487 2.165929 1.090805 2.156487 3.455512 20 H 2.156088 1.094377 2.164367 2.794594 3.112322 21 H 2.147136 1.090572 2.169804 3.479278 3.895939 22 H 1.101313 2.175302 2.880707 3.518652 3.072366 23 H 1.092186 2.194739 3.488536 3.939880 3.312074 6 7 8 9 10 6 C 0.000000 7 C 1.484571 0.000000 8 H 2.073671 1.096787 0.000000 9 H 2.144292 1.090116 1.758286 0.000000 10 H 2.152065 1.088025 1.769024 1.793927 0.000000 11 H 1.553013 2.470538 3.379354 2.926687 2.601161 12 O 3.197095 3.576448 3.292690 4.649864 3.560924 13 H 4.019497 4.505805 4.257228 5.583954 4.419158 14 H 3.418963 3.739023 3.203854 4.746057 3.933123 15 H 2.125401 2.665024 3.243208 3.573625 2.338359 16 H 3.239967 4.531700 5.185382 5.144325 4.638462 17 H 3.291752 4.487616 4.814576 5.363478 4.560634 18 H 3.185721 4.529355 4.575328 5.207858 5.116847 19 H 3.955102 5.435855 5.777410 5.971987 5.942851 20 H 2.945391 4.247848 4.853087 4.359739 4.910931 21 H 3.452339 4.711558 4.947554 4.875417 5.578608 22 H 2.041299 2.835258 2.701210 3.154987 3.819482 23 H 2.125587 2.733836 3.111985 2.502146 3.724557 11 12 13 14 15 11 H 0.000000 12 O 3.924952 0.000000 13 H 4.557506 0.965057 0.000000 14 H 4.440950 0.965230 1.525603 0.000000 15 H 1.774235 2.588794 3.114102 3.354129 0.000000 16 H 2.320440 4.239794 4.432251 4.839777 2.679166 17 H 3.043923 2.859245 2.831375 3.468842 2.416972 18 H 3.723856 3.456626 3.696917 3.419481 3.814519 19 H 3.847632 4.797365 4.939324 4.987452 4.352169 20 H 2.738000 5.390985 5.921989 5.571002 4.150498 21 H 3.937882 5.380542 5.891271 5.266685 4.974731 22 H 3.381082 3.838419 4.605315 3.545127 3.929939 23 H 2.969864 5.027782 5.844216 4.958736 4.194511 16 17 18 19 20 16 H 0.000000 17 H 1.745345 0.000000 18 H 3.043994 2.386833 0.000000 19 H 2.391792 2.620901 1.755668 0.000000 20 H 2.830055 3.840972 3.061207 2.499710 0.000000 21 H 3.924052 4.298547 2.488052 2.502172 1.753263 22 H 4.360009 4.156548 2.693656 3.849652 3.062647 23 H 4.426623 4.861365 3.812328 4.328678 2.460237 21 22 23 21 H 0.000000 22 H 2.427371 0.000000 23 H 2.558374 1.741883 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0543222 1.6248667 1.1448066 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.1076526699 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.91D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000301 0.000036 0.000096 Rot= 1.000000 -0.000057 -0.000016 0.000084 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8068800. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1626 288. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1373 426. Error on total polarization charges = 0.01052 SCF Done: E(RB3LYP) = -350.912887634 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.12444645D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000141195 0.000933129 -0.000772328 2 6 0.000160347 0.000611439 -0.000579957 3 6 0.000143372 -0.000486566 -0.000684373 4 6 0.001023468 -0.000336266 0.001372708 5 6 -0.008159525 0.010432044 0.002143734 6 6 0.001229572 -0.007778510 -0.003018528 7 6 -0.000507473 -0.001329807 0.001312788 8 1 -0.000105890 0.000032232 -0.000309108 9 1 -0.000127878 -0.000256601 0.000240936 10 1 -0.000058134 -0.000034779 0.000309323 11 1 0.002815876 0.003146569 0.002219939 12 8 0.002092715 -0.002467190 -0.000993891 13 1 0.000219525 0.000002875 -0.000190847 14 1 0.000440311 -0.000166605 -0.000277863 15 1 0.000507760 -0.001245713 -0.000358836 16 1 0.000338365 -0.000364868 0.000634823 17 1 0.000032221 -0.000439260 -0.000227886 18 1 -0.000077062 -0.000053565 -0.000183085 19 1 -0.000037651 -0.000238774 -0.000058980 20 1 0.000054889 0.000087675 -0.000086048 21 1 -0.000063247 0.000072953 -0.000122743 22 1 -0.000137368 -0.000074316 -0.000044936 23 1 0.000074612 -0.000046098 -0.000324842 ------------------------------------------------------------------- Cartesian Forces: Max 0.010432044 RMS 0.002081450 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000264( 1) 3 C 2 -0.002752( 2) 1 -0.008236( 23) 4 C 3 0.001832( 3) 2 -0.010285( 24) 1 0.032361( 44) 0 5 C 4 0.001780( 4) 3 0.005749( 25) 2 0.019495( 45) 0 6 C 1 -0.002622( 5) 2 0.007552( 26) 3 0.026794( 46) 0 7 C 6 -0.001724( 6) 1 -0.004212( 27) 2 -0.000200( 47) 0 8 H 7 0.000072( 7) 6 0.000632( 28) 1 0.000185( 48) 0 9 H 7 0.000002( 8) 6 -0.000593( 29) 1 -0.000461( 49) 0 10 H 7 -0.000153( 9) 6 -0.000560( 30) 1 -0.000103( 50) 0 11 H 6 0.003160( 10) 1 0.004865( 31) 2 0.006358( 51) 0 12 O 5 0.004057( 11) 6 -0.000948( 32) 1 -0.000761( 52) 0 13 H 12 0.000083( 12) 5 0.000398( 33) 6 -0.000279( 53) 0 14 H 12 0.000118( 13) 5 0.000956( 34) 6 0.000166( 54) 0 15 H 5 -0.000353( 14) 6 -0.000147( 35) 1 -0.002450( 55) 0 16 H 4 -0.000052( 15) 3 -0.000675( 36) 2 0.001415( 56) 0 17 H 4 0.000054( 16) 3 -0.000619( 37) 2 0.000748( 57) 0 18 H 3 0.000061( 17) 2 -0.000348( 38) 1 0.000198( 58) 0 19 H 3 -0.000060( 18) 2 -0.000078( 39) 1 0.000460( 59) 0 20 H 2 0.000014( 19) 1 -0.000199( 40) 6 -0.000181( 60) 0 21 H 2 -0.000067( 20) 1 -0.000220( 41) 6 -0.000180( 61) 0 22 H 1 0.000040( 21) 2 0.000069( 42) 3 0.000299( 62) 0 23 H 1 0.000042( 22) 2 0.000685( 43) 3 -0.000066( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.032360657 RMS 0.006369405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 8.62D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 5.75D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 8.50D-09 Maximum DWI energy std dev = 0.000000337 at pt 36 Maximum DWI gradient std dev = 0.005572017 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 1.27510 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524835 -0.580223 -0.181438 2 6 0 -1.519677 -0.590791 1.351404 3 6 0 -0.093562 -0.596194 1.903955 4 6 0 0.697331 0.624323 1.423559 5 6 0 0.417822 0.989686 -0.021930 6 6 0 -0.557243 0.355023 -0.814135 7 6 0 -0.640096 0.636167 -2.268166 8 1 0 -0.305106 -0.279369 -2.771296 9 1 0 -1.666131 0.817842 -2.588788 10 1 0 0.013557 1.449757 -2.575604 11 1 0 -0.509786 1.725167 -0.033968 12 8 0 2.480760 -0.611825 -1.044375 13 1 0 3.315185 -0.692481 -0.566304 14 1 0 2.262638 -1.516180 -1.301732 15 1 0 1.173755 1.560051 -0.550515 16 1 0 0.476932 1.498242 2.041385 17 1 0 1.770529 0.452747 1.511073 18 1 0 0.414349 -1.508612 1.577513 19 1 0 -0.108996 -0.613929 2.994521 20 1 0 -2.061048 0.286628 1.718344 21 1 0 -2.070452 -1.466548 1.696393 22 1 0 -1.209324 -1.561493 -0.570596 23 1 0 -2.523302 -0.419371 -0.594127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532888 0.000000 3 C 2.529360 1.529427 0.000000 4 C 2.994155 2.529196 1.531651 0.000000 5 C 2.502792 2.852693 2.546676 1.516922 0.000000 6 C 1.487019 2.551550 2.916818 2.579487 1.407529 7 C 2.572314 3.921783 4.384519 3.926536 2.507935 8 H 2.878474 4.309156 4.690746 4.406626 3.113220 9 H 2.787451 4.186981 4.965603 4.660722 3.310763 10 H 3.495640 4.683592 4.925834 4.140313 2.626089 11 H 2.523271 2.881458 3.052459 2.189377 1.183864 12 O 4.097615 4.663014 3.914080 3.286241 2.804629 13 H 4.856595 5.202291 4.210819 3.542130 3.394221 14 H 4.059066 4.711834 4.083439 3.802518 3.364610 15 H 3.464012 3.936750 3.504270 2.235964 1.084506 16 H 3.642530 2.970956 2.175089 1.092711 2.125886 17 H 3.845913 3.455420 2.174734 1.090345 2.113817 18 H 2.777814 2.152668 1.094095 2.157127 2.966433 19 H 3.477420 2.165731 1.090819 2.156700 3.456602 20 H 2.155951 1.094345 2.164447 2.794565 3.109283 21 H 2.146980 1.090560 2.169952 3.479483 3.895796 22 H 1.101763 2.175469 2.880995 3.519912 3.075248 23 H 1.092301 2.195846 3.489314 3.941171 3.311050 6 7 8 9 10 6 C 0.000000 7 C 1.483277 0.000000 8 H 2.072801 1.097070 0.000000 9 H 2.143181 1.090208 1.757717 0.000000 10 H 2.151053 1.087984 1.769101 1.794671 0.000000 11 H 1.577405 2.488884 3.398974 2.947453 2.609531 12 O 3.196446 3.576994 3.294516 4.650362 3.561161 13 H 4.019252 4.506205 4.259009 5.584356 4.418961 14 H 3.419193 3.740648 3.206654 4.747567 3.934196 15 H 2.125546 2.663446 3.240736 3.573568 2.336495 16 H 3.245067 4.534661 5.189738 5.147248 4.640436 17 H 3.291606 4.486358 4.814867 5.362163 4.558718 18 H 3.183883 4.527823 4.576111 5.205655 5.114779 19 H 3.955459 5.435134 5.778844 5.970593 5.941390 20 H 2.946109 4.246592 4.853921 4.357698 4.908650 21 H 3.451185 4.710102 4.948342 4.872852 5.576548 22 H 2.039009 2.834692 2.702690 3.153253 3.818786 23 H 2.124494 2.731855 3.111279 2.498821 3.722303 11 12 13 14 15 11 H 0.000000 12 O 3.927572 0.000000 13 H 4.556183 0.965050 0.000000 14 H 4.449706 0.965229 1.525513 0.000000 15 H 1.768727 2.582480 3.108033 3.348610 0.000000 16 H 2.309154 4.241417 4.433394 4.842717 2.684646 17 H 3.034146 2.857981 2.830725 3.468532 2.415038 18 H 3.729373 3.456672 3.698225 3.421444 3.810760 19 H 3.847564 4.797866 4.940714 4.989638 4.351887 20 H 2.747072 5.391461 5.923019 5.573619 4.151299 21 H 3.951819 5.381068 5.892712 5.269429 4.973307 22 H 3.402861 3.839669 4.607210 3.548399 3.927278 23 H 2.994506 5.027961 5.844937 4.960737 4.193834 16 17 18 19 20 16 H 0.000000 17 H 1.745762 0.000000 18 H 3.043068 2.385492 0.000000 19 H 2.390198 2.621265 1.755636 0.000000 20 H 2.830849 3.840774 3.061097 2.500028 0.000000 21 H 3.924049 4.297811 2.487998 2.501880 1.753339 22 H 4.362096 4.155724 2.693229 3.849501 3.062716 23 H 4.429961 4.861012 3.812119 4.329563 2.461632 21 22 23 21 H 0.000000 22 H 2.426890 0.000000 23 H 2.558933 1.741130 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0529558 1.6241653 1.1447856 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0297093532 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.80D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000306 0.000029 0.000088 Rot= 1.000000 -0.000055 -0.000016 0.000084 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8058963. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1638 265. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1607 198. Error on total polarization charges = 0.01052 SCF Done: E(RB3LYP) = -350.913385490 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.12119431D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000218552 0.000795768 -0.000812599 2 6 0.000149760 0.000627652 -0.000627381 3 6 0.000141597 -0.000544716 -0.000722434 4 6 0.001084978 -0.000428891 0.001357200 5 6 -0.008160425 0.010770814 0.002294609 6 6 0.000934362 -0.007402488 -0.002846802 7 6 -0.000423447 -0.001574266 0.001279195 8 1 -0.000096054 0.000024181 -0.000324687 9 1 -0.000123967 -0.000287000 0.000238599 10 1 -0.000069351 -0.000039243 0.000311414 11 1 0.002835478 0.003202213 0.002146530 12 8 0.002088880 -0.002540950 -0.001036309 13 1 0.000212735 0.000011917 -0.000180017 14 1 0.000459989 -0.000171600 -0.000291101 15 1 0.000527794 -0.001314885 -0.000350625 16 1 0.000365205 -0.000380863 0.000649605 17 1 0.000037469 -0.000451896 -0.000246939 18 1 -0.000082646 -0.000061097 -0.000186266 19 1 -0.000037592 -0.000245038 -0.000062410 20 1 0.000056545 0.000092383 -0.000090656 21 1 -0.000065847 0.000077557 -0.000121296 22 1 -0.000136095 -0.000089211 -0.000038890 23 1 0.000082083 -0.000070342 -0.000338741 ------------------------------------------------------------------- Cartesian Forces: Max 0.010770814 RMS 0.002088995 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000246( 1) 3 C 2 -0.002601( 2) 1 -0.007990( 23) 4 C 3 0.001910( 3) 2 -0.009520( 24) 1 0.032850( 44) 0 5 C 4 0.001707( 4) 3 0.006202( 25) 2 0.019657( 45) 0 6 C 1 -0.002652( 5) 2 0.008051( 26) 3 0.026186( 46) 0 7 C 6 -0.001715( 6) 1 -0.004630( 27) 2 -0.000909( 47) 0 8 H 7 0.000088( 7) 6 0.000652( 28) 1 0.000173( 48) 0 9 H 7 -0.000006( 8) 6 -0.000590( 29) 1 -0.000518( 49) 0 10 H 7 -0.000164( 9) 6 -0.000556( 30) 1 -0.000114( 50) 0 11 H 6 0.003174( 10) 1 0.005047( 31) 2 0.006248( 51) 0 12 O 5 0.004120( 11) 6 -0.001156( 32) 1 -0.000819( 52) 0 13 H 12 0.000082( 12) 5 0.000369( 33) 6 -0.000279( 53) 0 14 H 12 0.000122( 13) 5 0.000998( 34) 6 0.000176( 54) 0 15 H 5 -0.000390( 14) 6 -0.000117( 35) 1 -0.002560( 55) 0 16 H 4 -0.000063( 15) 3 -0.000673( 36) 2 0.001478( 56) 0 17 H 4 0.000059( 16) 3 -0.000625( 37) 2 0.000792( 57) 0 18 H 3 0.000065( 17) 2 -0.000365( 38) 1 0.000193( 58) 0 19 H 3 -0.000063( 18) 2 -0.000078( 39) 1 0.000472( 59) 0 20 H 2 0.000016( 19) 1 -0.000211( 40) 6 -0.000188( 60) 0 21 H 2 -0.000069( 20) 1 -0.000215( 41) 6 -0.000189( 61) 0 22 H 1 0.000051( 21) 2 0.000046( 42) 3 0.000306( 62) 0 23 H 1 0.000037( 22) 2 0.000720( 43) 3 -0.000109( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.032850392 RMS 0.006377658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 9.03D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 6.02D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 8.18D-09 Maximum DWI energy std dev = 0.000000422 at pt 71 Maximum DWI gradient std dev = 0.005869619 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 1.34601 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524725 -0.579899 -0.181805 2 6 0 -1.519615 -0.590509 1.351116 3 6 0 -0.093500 -0.596449 1.903624 4 6 0 0.697823 0.624116 1.424157 5 6 0 0.414176 0.994509 -0.020869 6 6 0 -0.556882 0.351826 -0.815354 7 6 0 -0.640267 0.635417 -2.267605 8 1 0 -0.305575 -0.279285 -2.773032 9 1 0 -1.666771 0.816252 -2.587541 10 1 0 0.013160 1.449542 -2.573964 11 1 0 -0.494800 1.742245 -0.022807 12 8 0 2.481456 -0.612684 -1.044728 13 1 0 3.316294 -0.692396 -0.567230 14 1 0 2.265124 -1.517119 -1.303313 15 1 0 1.176859 1.553183 -0.552538 16 1 0 0.478932 1.496201 2.044882 17 1 0 1.770746 0.450321 1.509709 18 1 0 0.413897 -1.508957 1.576516 19 1 0 -0.109193 -0.615241 2.994182 20 1 0 -2.060738 0.287120 1.717841 21 1 0 -2.070808 -1.466125 1.695758 22 1 0 -1.210011 -1.561987 -0.570797 23 1 0 -2.522851 -0.419809 -0.595937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532966 0.000000 3 C 2.529366 1.529413 0.000000 4 C 2.994743 2.529363 1.531620 0.000000 5 C 2.502798 2.852047 2.548050 1.518469 0.000000 6 C 1.485334 2.551165 2.916640 2.581441 1.409681 7 C 2.570957 3.920624 4.383560 3.926795 2.507712 8 H 2.879436 4.310377 4.692193 4.409006 3.116888 9 H 2.785136 4.184931 4.964017 4.660680 3.309066 10 H 3.493729 4.681609 4.924048 4.139452 2.624150 11 H 2.545265 2.894762 3.056414 2.183178 1.177009 12 O 4.098194 4.663596 3.914516 3.287311 2.811584 13 H 4.857640 5.203504 4.212009 3.543334 3.400948 14 H 4.061910 4.714748 4.085974 3.805314 3.373269 15 H 3.462086 3.935770 3.502494 2.236060 1.084654 16 H 3.644580 2.971507 2.174124 1.092586 2.126785 17 H 3.844828 3.454700 2.174008 1.090270 2.116387 18 H 2.777246 2.152399 1.094131 2.157273 2.969677 19 H 3.477337 2.165541 1.090833 2.156910 3.457708 20 H 2.155849 1.094318 2.164540 2.794543 3.106237 21 H 2.146822 1.090548 2.170090 3.479682 3.895725 22 H 1.102205 2.175632 2.881253 3.521181 3.078324 23 H 1.092424 2.196961 3.490094 3.942499 3.310155 6 7 8 9 10 6 C 0.000000 7 C 1.482029 0.000000 8 H 2.072187 1.097340 0.000000 9 H 2.142006 1.090307 1.757118 0.000000 10 H 2.150032 1.087944 1.769199 1.795385 0.000000 11 H 1.601640 2.507059 3.418498 2.967968 2.617652 12 O 3.195996 3.577477 3.296321 4.650798 3.561436 13 H 4.019136 4.506522 4.260770 5.584677 4.418776 14 H 3.419762 3.742267 3.209486 4.749069 3.935349 15 H 2.125603 2.661898 3.238232 3.573589 2.334760 16 H 3.250147 4.537742 5.194237 5.150311 4.642506 17 H 3.291424 4.485014 4.815112 5.360773 4.556746 18 H 3.182133 4.526242 4.576931 5.203378 5.112709 19 H 3.955782 5.434389 5.780328 5.969158 5.939912 20 H 2.946667 4.245330 4.854827 4.355629 4.906309 21 H 3.450015 4.708627 4.949214 4.870230 5.574456 22 H 2.036926 2.834140 2.704287 3.151493 3.818132 23 H 2.123346 2.729853 3.110595 2.495437 3.720002 11 12 13 14 15 11 H 0.000000 12 O 3.930409 0.000000 13 H 4.555031 0.965045 0.000000 14 H 4.458736 0.965230 1.525433 0.000000 15 H 1.763747 2.575889 3.101616 3.342864 0.000000 16 H 2.298702 4.243016 4.434378 4.845718 2.690156 17 H 3.024958 2.856612 2.829875 3.468187 2.412855 18 H 3.735489 3.456736 3.699503 3.423525 3.806795 19 H 3.848202 4.798360 4.942021 4.991917 4.351462 20 H 2.756702 5.391934 5.923974 5.576354 4.152056 21 H 3.966220 5.381610 5.894119 5.272318 4.971760 22 H 3.424875 3.840927 4.609082 3.551782 3.924509 23 H 3.019262 5.028091 5.845574 4.962779 4.193142 16 17 18 19 20 16 H 0.000000 17 H 1.746155 0.000000 18 H 3.042133 2.384171 0.000000 19 H 2.388567 2.621689 1.755599 0.000000 20 H 2.831740 3.840601 3.060994 2.500365 0.000000 21 H 3.924084 4.297082 2.487933 2.501567 1.753413 22 H 4.364266 4.154852 2.692739 3.849312 3.062808 23 H 4.433477 4.860643 3.811861 4.330461 2.463101 21 22 23 21 H 0.000000 22 H 2.426403 0.000000 23 H 2.559490 1.740331 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0515320 1.6234406 1.1447646 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.9482466583 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.70D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000310 0.000019 0.000078 Rot= 1.000000 -0.000053 -0.000016 0.000084 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8029488. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1622 287. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1503 119. Error on total polarization charges = 0.01053 SCF Done: E(RB3LYP) = -350.913882909 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.11619603D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.45D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 5.86D-03 1.11D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 6.69D-05 1.05D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 1.68D-07 4.83D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.32D-10 1.57D-06. 34 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.13D-13 6.66D-08. 3 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 2.57D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 367 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297141 0.000634206 -0.000840229 2 6 0.000131155 0.000639507 -0.000671070 3 6 0.000135473 -0.000605050 -0.000762585 4 6 0.001122216 -0.000506987 0.001328030 5 6 -0.008061386 0.010998478 0.002424146 6 6 0.000631155 -0.006895998 -0.002604561 7 6 -0.000329131 -0.001803665 0.001236200 8 1 -0.000084907 0.000015637 -0.000334540 9 1 -0.000118470 -0.000314166 0.000234549 10 1 -0.000080881 -0.000042663 0.000308833 11 1 0.002808963 0.003198441 0.002022609 12 8 0.002078109 -0.002607899 -0.001076260 13 1 0.000205117 0.000021007 -0.000168612 14 1 0.000478366 -0.000175603 -0.000303794 15 1 0.000535218 -0.001366159 -0.000335921 16 1 0.000390371 -0.000393819 0.000660440 17 1 0.000041095 -0.000460078 -0.000268750 18 1 -0.000087834 -0.000068390 -0.000189138 19 1 -0.000036633 -0.000249903 -0.000066031 20 1 0.000057240 0.000097612 -0.000094790 21 1 -0.000068369 0.000081729 -0.000118153 22 1 -0.000133286 -0.000103253 -0.000032116 23 1 0.000089277 -0.000092984 -0.000348257 ------------------------------------------------------------------- Cartesian Forces: Max 0.010998478 RMS 0.002073656 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000198( 1) 3 C 2 -0.002417( 2) 1 -0.007671( 23) 4 C 3 0.001974( 3) 2 -0.008587( 24) 1 0.032897( 44) 0 5 C 4 0.001618( 4) 3 0.006604( 25) 2 0.019521( 45) 0 6 C 1 -0.002652( 5) 2 0.008391( 26) 3 0.025176( 46) 0 7 C 6 -0.001693( 6) 1 -0.004996( 27) 2 -0.001620( 47) 0 8 H 7 0.000103( 7) 6 0.000660( 28) 1 0.000159( 48) 0 9 H 7 -0.000015( 8) 6 -0.000583( 29) 1 -0.000569( 49) 0 10 H 7 -0.000172( 9) 6 -0.000543( 30) 1 -0.000127( 50) 0 11 H 6 0.003124( 10) 1 0.005160( 31) 2 0.006016( 51) 0 12 O 5 0.004170( 11) 6 -0.001366( 32) 1 -0.000872( 52) 0 13 H 12 0.000081( 12) 5 0.000340( 33) 6 -0.000277( 53) 0 14 H 12 0.000124( 13) 5 0.001038( 34) 6 0.000186( 54) 0 15 H 5 -0.000426( 14) 6 -0.000088( 35) 1 -0.002629( 55) 0 16 H 4 -0.000074( 15) 3 -0.000666( 36) 2 0.001532( 56) 0 17 H 4 0.000061( 16) 3 -0.000621( 37) 2 0.000836( 57) 0 18 H 3 0.000070( 17) 2 -0.000381( 38) 1 0.000188( 58) 0 19 H 3 -0.000067( 18) 2 -0.000076( 39) 1 0.000481( 59) 0 20 H 2 0.000018( 19) 1 -0.000222( 40) 6 -0.000195( 60) 0 21 H 2 -0.000070( 20) 1 -0.000208( 41) 6 -0.000197( 61) 0 22 H 1 0.000062( 21) 2 0.000023( 42) 3 0.000310( 62) 0 23 H 1 0.000030( 22) 2 0.000746( 43) 3 -0.000150( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.032896561 RMS 0.006300917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 9.57D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 6.38D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 8.21D-09 Maximum DWI energy std dev = 0.000000533 at pt 33 Maximum DWI gradient std dev = 0.004820926 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 1.41693 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524574 -0.579653 -0.182188 2 6 0 -1.519562 -0.590216 1.350804 3 6 0 -0.093441 -0.596737 1.903268 4 6 0 0.698333 0.623873 1.424747 5 6 0 0.410547 0.999492 -0.019734 6 6 0 -0.556661 0.348842 -0.816464 7 6 0 -0.640395 0.634553 -2.267056 8 1 0 -0.305992 -0.279244 -2.774845 9 1 0 -1.667386 0.814501 -2.586294 10 1 0 0.012692 1.449309 -2.572322 11 1 0 -0.479905 1.759424 -0.012326 12 8 0 2.482160 -0.613579 -1.045100 13 1 0 3.317379 -0.692260 -0.568107 14 1 0 2.267745 -1.518094 -1.304990 15 1 0 1.180018 1.545934 -0.554489 16 1 0 0.481094 1.494068 2.048477 17 1 0 1.770984 0.447829 1.508195 18 1 0 0.413412 -1.509347 1.575488 19 1 0 -0.109385 -0.616597 2.993817 20 1 0 -2.060419 0.287647 1.717311 21 1 0 -2.071183 -1.465672 1.695135 22 1 0 -1.210705 -1.562577 -0.570958 23 1 0 -2.522352 -0.420369 -0.597820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533037 0.000000 3 C 2.529341 1.529406 0.000000 4 C 2.995335 2.529533 1.531593 0.000000 5 C 2.502955 2.851467 2.549488 1.520012 0.000000 6 C 1.483666 2.550698 2.916442 2.583346 1.411953 7 C 2.569580 3.919427 4.382561 3.927049 2.507611 8 H 2.880461 4.311663 4.693690 4.411447 3.120774 9 H 2.782766 4.182801 4.962365 4.660624 3.307454 10 H 3.491792 4.679571 4.922243 4.138600 2.622275 11 H 2.567385 2.908577 3.061103 2.177820 1.170665 12 O 4.098742 4.664192 3.914956 3.288384 2.818680 13 H 4.858613 5.204674 4.213135 3.544442 3.407699 14 H 4.064854 4.717827 4.088645 3.808220 3.382205 15 H 3.459993 3.934592 3.500473 2.235977 1.084734 16 H 3.646765 2.972140 2.173165 1.092462 2.127694 17 H 3.843672 3.453984 2.173311 1.090200 2.118888 18 H 2.776607 2.152132 1.094164 2.157436 2.973048 19 H 3.477231 2.165361 1.090846 2.157118 3.458839 20 H 2.155791 1.094302 2.164652 2.794522 3.103179 21 H 2.146661 1.090537 2.170214 3.479874 3.895740 22 H 1.102631 2.175787 2.881479 3.522475 3.081640 23 H 1.092557 2.198084 3.490868 3.943860 3.309393 6 7 8 9 10 6 C 0.000000 7 C 1.480831 0.000000 8 H 2.071855 1.097588 0.000000 9 H 2.140759 1.090415 1.756480 0.000000 10 H 2.149006 1.087905 1.769314 1.796062 0.000000 11 H 1.625506 2.524856 3.437721 2.988026 2.625338 12 O 3.195772 3.577899 3.298119 4.651174 3.561768 13 H 4.019173 4.506754 4.262522 5.584916 4.418614 14 H 3.420728 3.743893 3.212374 4.750578 3.936608 15 H 2.125491 2.660339 3.235657 3.573645 2.333160 16 H 3.255206 4.540962 5.198902 5.153531 4.644695 17 H 3.291164 4.483540 4.815277 5.359260 4.554686 18 H 3.180462 4.524595 4.577782 5.201001 5.110631 19 H 3.956055 5.433612 5.781862 5.967667 5.938415 20 H 2.947041 4.244054 4.855805 4.353512 4.903896 21 H 3.448821 4.707128 4.950175 4.867533 5.572328 22 H 2.035085 2.833617 2.706024 3.149704 3.817541 23 H 2.122129 2.727814 3.109921 2.491967 3.717634 11 12 13 14 15 11 H 0.000000 12 O 3.933395 0.000000 13 H 4.554010 0.965040 0.000000 14 H 4.467962 0.965227 1.525362 0.000000 15 H 1.759223 2.569002 3.094835 3.336865 0.000000 16 H 2.289289 4.244604 4.435206 4.848813 2.695667 17 H 3.016416 2.855113 2.828810 3.467799 2.410340 18 H 3.742196 3.456819 3.700764 3.425752 3.802529 19 H 3.849631 4.798851 4.943252 4.994315 4.350814 20 H 2.766911 5.392416 5.924868 5.579248 4.152686 21 H 3.981059 5.382182 5.895509 5.275395 4.969999 22 H 3.447003 3.842221 4.610966 3.555334 3.921565 23 H 3.043992 5.028174 5.846132 4.964889 4.192346 16 17 18 19 20 16 H 0.000000 17 H 1.746521 0.000000 18 H 3.041184 2.382870 0.000000 19 H 2.386890 2.622187 1.755556 0.000000 20 H 2.832740 3.840447 3.060905 2.500732 0.000000 21 H 3.924160 4.296356 2.487857 2.501230 1.753492 22 H 4.366544 4.153923 2.692177 3.849078 3.062926 23 H 4.437189 4.860226 3.811542 4.331371 2.464650 21 22 23 21 H 0.000000 22 H 2.425900 0.000000 23 H 2.560050 1.739477 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0500476 1.6226880 1.1447444 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.8638210263 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.60D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000314 0.000006 0.000065 Rot= 1.000000 -0.000051 -0.000016 0.000083 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8039307. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 813 106. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1613. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1605 197. Error on total polarization charges = 0.01053 SCF Done: E(RB3LYP) = -350.914373032 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10992161D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000368589 0.000456177 -0.000850790 2 6 0.000103196 0.000648511 -0.000708030 3 6 0.000124212 -0.000665715 -0.000805538 4 6 0.001128417 -0.000563673 0.001282195 5 6 -0.007899642 0.011045996 0.002541420 6 6 0.000345538 -0.006274691 -0.002297919 7 6 -0.000230061 -0.002003839 0.001185772 8 1 -0.000070726 0.000003455 -0.000335753 9 1 -0.000110466 -0.000336659 0.000227710 10 1 -0.000092314 -0.000045037 0.000300643 11 1 0.002726151 0.003150131 0.001862378 12 8 0.002061312 -0.002664010 -0.001112692 13 1 0.000197131 0.000029585 -0.000156808 14 1 0.000494797 -0.000181634 -0.000316638 15 1 0.000565851 -0.001365770 -0.000340883 16 1 0.000412498 -0.000399617 0.000670733 17 1 0.000044578 -0.000463672 -0.000292807 18 1 -0.000092329 -0.000075389 -0.000192001 19 1 -0.000034748 -0.000253176 -0.000069714 20 1 0.000058806 0.000101821 -0.000100342 21 1 -0.000071104 0.000086047 -0.000113020 22 1 -0.000125117 -0.000114812 -0.000026564 23 1 0.000095433 -0.000114027 -0.000351352 ------------------------------------------------------------------- Cartesian Forces: Max 0.011045996 RMS 0.002033922 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000106( 1) 3 C 2 -0.002213( 2) 1 -0.007343( 23) 4 C 3 0.002008( 3) 2 -0.007547( 24) 1 0.032351( 44) 0 5 C 4 0.001523( 4) 3 0.006877( 25) 2 0.019027( 45) 0 6 C 1 -0.002609( 5) 2 0.008492( 26) 3 0.023766( 46) 0 7 C 6 -0.001661( 6) 1 -0.005289( 27) 2 -0.002315( 47) 0 8 H 7 0.000119( 7) 6 0.000648( 28) 1 0.000141( 48) 0 9 H 7 -0.000024( 8) 6 -0.000568( 29) 1 -0.000611( 49) 0 10 H 7 -0.000178( 9) 6 -0.000520( 30) 1 -0.000139( 50) 0 11 H 6 0.003030( 10) 1 0.005184( 31) 2 0.005662( 51) 0 12 O 5 0.004209( 11) 6 -0.001575( 32) 1 -0.000919( 52) 0 13 H 12 0.000080( 12) 5 0.000309( 33) 6 -0.000275( 53) 0 14 H 12 0.000129( 13) 5 0.001075( 34) 6 0.000196( 54) 0 15 H 5 -0.000405( 14) 6 -0.000062( 35) 1 -0.002663( 55) 0 16 H 4 -0.000078( 15) 3 -0.000655( 36) 2 0.001578( 56) 0 17 H 4 0.000062( 16) 3 -0.000606( 37) 2 0.000881( 57) 0 18 H 3 0.000074( 17) 2 -0.000396( 38) 1 0.000183( 58) 0 19 H 3 -0.000070( 18) 2 -0.000072( 39) 1 0.000488( 59) 0 20 H 2 0.000019( 19) 1 -0.000234( 40) 6 -0.000202( 60) 0 21 H 2 -0.000070( 20) 1 -0.000196( 41) 6 -0.000206( 61) 0 22 H 1 0.000073( 21) 2 0.000002( 42) 3 0.000302( 62) 0 23 H 1 0.000023( 22) 2 0.000759( 43) 3 -0.000189( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.032350804 RMS 0.006123701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.02D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 6.81D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.43D-08 Maximum DWI energy std dev = 0.000000190 at pt 21 Maximum DWI gradient std dev = 0.003286505 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 1.48784 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524391 -0.579477 -0.182582 2 6 0 -1.519522 -0.589914 1.350469 3 6 0 -0.093387 -0.597060 1.902884 4 6 0 0.698854 0.623604 1.425331 5 6 0 0.406918 1.004600 -0.018532 6 6 0 -0.556554 0.346071 -0.817460 7 6 0 -0.640482 0.633585 -2.266516 8 1 0 -0.306331 -0.279274 -2.776665 9 1 0 -1.667970 0.812588 -2.585069 10 1 0 0.012156 1.449055 -2.570700 11 1 0 -0.465146 1.776704 -0.002437 12 8 0 2.482874 -0.614515 -1.045493 13 1 0 3.318446 -0.692075 -0.568941 14 1 0 2.270521 -1.519118 -1.306775 15 1 0 1.183293 1.538509 -0.556443 16 1 0 0.483426 1.491853 2.052204 17 1 0 1.771239 0.445260 1.506512 18 1 0 0.412891 -1.509781 1.574418 19 1 0 -0.109571 -0.618003 2.993423 20 1 0 -2.060085 0.288213 1.716735 21 1 0 -2.071585 -1.465184 1.694529 22 1 0 -1.211340 -1.563224 -0.571101 23 1 0 -2.521816 -0.421057 -0.599752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533094 0.000000 3 C 2.529278 1.529404 0.000000 4 C 2.995931 2.529708 1.531575 0.000000 5 C 2.503231 2.850931 2.550972 1.521553 0.000000 6 C 1.482032 2.550155 2.916212 2.585185 1.414292 7 C 2.568189 3.918194 4.381517 3.927295 2.507614 8 H 2.881503 4.312953 4.695158 4.413882 3.124796 9 H 2.780360 4.180611 4.960659 4.660565 3.305924 10 H 3.489847 4.677500 4.920435 4.137776 2.620485 11 H 2.589602 2.922832 3.066464 2.173259 1.164860 12 O 4.099271 4.664806 3.915399 3.289474 2.825912 13 H 4.859529 5.205815 4.214208 3.545475 3.414477 14 H 4.067935 4.721101 4.091475 3.811273 3.391422 15 H 3.457917 3.933409 3.498407 2.235880 1.084973 16 H 3.649110 2.972875 2.172226 1.092354 2.128666 17 H 3.842434 3.453265 2.172641 1.090141 2.121319 18 H 2.775892 2.151867 1.094197 2.157622 2.976514 19 H 3.477097 2.165190 1.090860 2.157324 3.459981 20 H 2.155750 1.094288 2.164778 2.794485 3.100075 21 H 2.146496 1.090527 2.170328 3.480062 3.895817 22 H 1.103044 2.175946 2.881648 3.523747 3.085095 23 H 1.092696 2.199197 3.491623 3.945249 3.308745 6 7 8 9 10 6 C 0.000000 7 C 1.479686 0.000000 8 H 2.071751 1.097825 0.000000 9 H 2.139468 1.090527 1.755828 0.000000 10 H 2.147989 1.087868 1.769457 1.796697 0.000000 11 H 1.649038 2.542345 3.456676 3.007705 2.632707 12 O 3.195755 3.578268 3.299850 4.651497 3.562166 13 H 4.019345 4.506910 4.264206 5.585080 4.418487 14 H 3.422093 3.745554 3.215269 4.752115 3.937991 15 H 2.125349 2.658833 3.233064 3.573791 2.331694 16 H 3.260267 4.544352 5.203708 5.156956 4.647060 17 H 3.290791 4.481919 4.815272 5.357622 4.552542 18 H 3.178851 4.522874 4.578575 5.198530 5.108552 19 H 3.956268 5.432798 5.783369 5.966134 5.936919 20 H 2.947219 4.242740 4.856783 4.351349 4.901412 21 H 3.447616 4.705610 4.951170 4.864782 5.570184 22 H 2.033432 2.833069 2.707781 3.147866 3.816958 23 H 2.120881 2.725764 3.109248 2.488456 3.715235 11 12 13 14 15 11 H 0.000000 12 O 3.936587 0.000000 13 H 4.553170 0.965037 0.000000 14 H 4.477456 0.965230 1.525302 0.000000 15 H 1.755281 2.561951 3.087804 3.330788 0.000000 16 H 2.280894 4.246211 4.435908 4.852051 2.701301 17 H 3.008502 2.853468 2.827523 3.467369 2.407624 18 H 3.749454 3.456915 3.702010 3.428141 3.798178 19 H 3.851782 4.799336 4.944413 4.996854 4.350124 20 H 2.777587 5.392894 5.925696 5.582313 4.153322 21 H 3.996270 5.382793 5.896900 5.278696 4.968227 22 H 3.469193 3.843477 4.612794 3.559005 3.918575 23 H 3.068686 5.028224 5.846628 4.967103 4.191612 16 17 18 19 20 16 H 0.000000 17 H 1.746883 0.000000 18 H 3.040241 2.381576 0.000000 19 H 2.385169 2.622761 1.755509 0.000000 20 H 2.833856 3.840300 3.060825 2.501132 0.000000 21 H 3.924294 4.295631 2.487778 2.500868 1.753575 22 H 4.368919 4.152861 2.691512 3.848788 3.063068 23 H 4.441123 4.859750 3.811147 4.332276 2.466247 21 22 23 21 H 0.000000 22 H 2.425431 0.000000 23 H 2.560593 1.738595 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0485102 1.6219034 1.1447252 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.7758386302 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.51D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000320 -0.000004 0.000053 Rot= 1.000000 -0.000049 -0.000015 0.000083 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8009868. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 292. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1312 583. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 292. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1359 263. Error on total polarization charges = 0.01054 SCF Done: E(RB3LYP) = -350.914849093 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10329142D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000447089 0.000255094 -0.000849774 2 6 0.000069781 0.000653750 -0.000740895 3 6 0.000108480 -0.000725918 -0.000848725 4 6 0.001108989 -0.000601354 0.001225205 5 6 -0.007579442 0.011033222 0.002598704 6 6 0.000046194 -0.005537558 -0.001939047 7 6 -0.000118434 -0.002179975 0.001126629 8 1 -0.000056946 -0.000005134 -0.000330224 9 1 -0.000101659 -0.000356542 0.000219760 10 1 -0.000103611 -0.000047666 0.000288287 11 1 0.002609377 0.003027090 0.001660013 12 8 0.002038495 -0.002718386 -0.001147211 13 1 0.000188376 0.000038364 -0.000144865 14 1 0.000510602 -0.000182139 -0.000327861 15 1 0.000517569 -0.001391738 -0.000294333 16 1 0.000432970 -0.000404350 0.000671371 17 1 0.000043645 -0.000461079 -0.000318112 18 1 -0.000096279 -0.000081103 -0.000194538 19 1 -0.000031888 -0.000255228 -0.000073952 20 1 0.000058265 0.000108816 -0.000104209 21 1 -0.000074410 0.000090412 -0.000105967 22 1 -0.000118694 -0.000126342 -0.000018529 23 1 0.000101533 -0.000132233 -0.000351727 ------------------------------------------------------------------- Cartesian Forces: Max 0.011033222 RMS 0.001974199 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000007( 1) 3 C 2 -0.001984( 2) 1 -0.006932( 23) 4 C 3 0.002031( 3) 2 -0.006372( 24) 1 0.031411( 44) 0 5 C 4 0.001408( 4) 3 0.007105( 25) 2 0.018262( 45) 0 6 C 1 -0.002542( 5) 2 0.008408( 26) 3 0.021988( 46) 0 7 C 6 -0.001618( 6) 1 -0.005505( 27) 2 -0.002990( 47) 0 8 H 7 0.000128( 7) 6 0.000627( 28) 1 0.000121( 48) 0 9 H 7 -0.000033( 8) 6 -0.000549( 29) 1 -0.000649( 49) 0 10 H 7 -0.000183( 9) 6 -0.000489( 30) 1 -0.000149( 50) 0 11 H 6 0.002859( 10) 1 0.005132( 31) 2 0.005222( 51) 0 12 O 5 0.004236( 11) 6 -0.001783( 32) 1 -0.000962( 52) 0 13 H 12 0.000078( 12) 5 0.000278( 33) 6 -0.000272( 53) 0 14 H 12 0.000128( 13) 5 0.001108( 34) 6 0.000207( 54) 0 15 H 5 -0.000472( 14) 6 -0.000039( 35) 1 -0.002620( 55) 0 16 H 4 -0.000087( 15) 3 -0.000633( 36) 2 0.001609( 56) 0 17 H 4 0.000057( 16) 3 -0.000581( 37) 2 0.000923( 57) 0 18 H 3 0.000078( 17) 2 -0.000409( 38) 1 0.000180( 58) 0 19 H 3 -0.000075( 18) 2 -0.000067( 39) 1 0.000492( 59) 0 20 H 2 0.000024( 19) 1 -0.000246( 40) 6 -0.000208( 60) 0 21 H 2 -0.000070( 20) 1 -0.000181( 41) 6 -0.000216( 61) 0 22 H 1 0.000082( 21) 2 -0.000023( 42) 3 0.000297( 62) 0 23 H 1 0.000015( 22) 2 0.000766( 43) 3 -0.000221( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.031411197 RMS 0.005870531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.14D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 7.57D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.48D-08 Maximum DWI energy std dev = 0.000000467 at pt 47 Maximum DWI gradient std dev = 0.007069673 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 1.55875 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524162 -0.579397 -0.182989 2 6 0 -1.519499 -0.589596 1.350104 3 6 0 -0.093339 -0.597426 1.902460 4 6 0 0.699380 0.623310 1.425908 5 6 0 0.403295 1.009884 -0.017246 6 6 0 -0.556586 0.343562 -0.818311 7 6 0 -0.640517 0.632494 -2.265981 8 1 0 -0.306596 -0.279368 -2.778515 9 1 0 -1.668523 0.810487 -2.583839 10 1 0 0.011533 1.448782 -2.569096 11 1 0 -0.450601 1.793952 0.006634 12 8 0 2.483613 -0.615513 -1.045917 13 1 0 3.319513 -0.691830 -0.569746 14 1 0 2.273512 -1.520204 -1.308712 15 1 0 1.186557 1.530789 -0.558305 16 1 0 0.485973 1.489532 2.056095 17 1 0 1.771503 0.442604 1.504600 18 1 0 0.412327 -1.510267 1.573282 19 1 0 -0.109745 -0.619480 2.992986 20 1 0 -2.059735 0.288840 1.716106 21 1 0 -2.072028 -1.464646 1.693944 22 1 0 -1.211955 -1.563968 -0.571207 23 1 0 -2.521221 -0.421876 -0.601757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533134 0.000000 3 C 2.529165 1.529408 0.000000 4 C 2.996530 2.529883 1.531568 0.000000 5 C 2.503672 2.850459 2.552520 1.523089 0.000000 6 C 1.480435 2.549512 2.915931 2.586935 1.416708 7 C 2.566781 3.916911 4.380412 3.927526 2.507743 8 H 2.882575 4.314264 4.696612 4.416332 3.129013 9 H 2.777895 4.178319 4.958861 4.660480 3.304480 10 H 3.487890 4.675380 4.918615 4.136979 2.618788 11 H 2.611757 2.937475 3.072536 2.169608 1.159514 12 O 4.099781 4.665457 3.915856 3.290606 2.833337 13 H 4.860391 5.206948 4.215242 3.546452 3.421317 14 H 4.071203 4.724645 4.094524 3.814537 3.401021 15 H 3.455683 3.932022 3.496112 2.235613 1.085167 16 H 3.651657 2.973737 2.171312 1.092254 2.129704 17 H 3.841074 3.452535 2.172001 1.090089 2.123633 18 H 2.775067 2.151603 1.094228 2.157839 2.980104 19 H 3.476923 2.165031 1.090872 2.157531 3.461146 20 H 2.155744 1.094286 2.164926 2.794423 3.096922 21 H 2.146322 1.090516 2.170428 3.480245 3.895984 22 H 1.103434 2.176102 2.881759 3.525032 3.088789 23 H 1.092843 2.200304 3.492353 3.946658 3.308230 6 7 8 9 10 6 C 0.000000 7 C 1.478606 0.000000 8 H 2.071940 1.098037 0.000000 9 H 2.138109 1.090647 1.755143 0.000000 10 H 2.146979 1.087829 1.769623 1.797282 0.000000 11 H 1.671945 2.559265 3.475119 3.026729 2.639526 12 O 3.196003 3.578584 3.301539 4.651764 3.562663 13 H 4.019697 4.506982 4.265847 5.585162 4.418411 14 H 3.423970 3.747271 3.218222 4.753705 3.939543 15 H 2.125008 2.657309 3.230403 3.573948 2.330383 16 H 3.265331 4.547948 5.208706 5.160614 4.649639 17 H 3.290247 4.480088 4.815061 5.355787 4.550263 18 H 3.177293 4.521045 4.579312 5.195911 5.106457 19 H 3.956400 5.431933 5.784863 5.964526 5.935416 20 H 2.947154 4.241379 4.857774 4.349102 4.898833 21 H 3.446390 4.704065 4.952224 4.861941 5.568015 22 H 2.032052 2.832534 2.709627 3.145978 3.816431 23 H 2.119571 2.723672 3.108560 2.484847 3.712766 11 12 13 14 15 11 H 0.000000 12 O 3.939923 0.000000 13 H 4.552482 0.965035 0.000000 14 H 4.487155 0.965231 1.525252 0.000000 15 H 1.751770 2.554746 3.080530 3.324626 0.000000 16 H 2.273792 4.247853 4.436477 4.855485 2.706956 17 H 3.001298 2.851639 2.825984 3.466894 2.404556 18 H 3.757246 3.457023 3.703260 3.430743 3.793563 19 H 3.854755 4.799818 4.945513 4.999582 4.349221 20 H 2.788721 5.393387 5.926477 5.585623 4.153769 21 H 4.011795 5.383467 5.898325 5.282305 4.966249 22 H 3.491302 3.844754 4.614632 3.562907 3.915424 23 H 3.093138 5.028234 5.847057 4.969464 4.190753 16 17 18 19 20 16 H 0.000000 17 H 1.747224 0.000000 18 H 3.039297 2.380290 0.000000 19 H 2.383396 2.623434 1.755454 0.000000 20 H 2.835115 3.840151 3.060763 2.501585 0.000000 21 H 3.924498 4.294901 2.487702 2.500474 1.753669 22 H 4.371445 4.151665 2.690727 3.848427 3.063238 23 H 4.445320 4.859171 3.810655 4.333179 2.467909 21 22 23 21 H 0.000000 22 H 2.424974 0.000000 23 H 2.561129 1.737666 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0469110 1.6210790 1.1447083 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.6851049028 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.43D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000324 -0.000018 0.000036 Rot= 1.000000 -0.000047 -0.000015 0.000082 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8019675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 271. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1383 393. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 271. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1286 565. Error on total polarization charges = 0.01054 SCF Done: E(RB3LYP) = -350.915305348 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.97084848D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000516615 0.000048066 -0.000831065 2 6 0.000028348 0.000655087 -0.000764518 3 6 0.000087107 -0.000782663 -0.000893886 4 6 0.001058509 -0.000611613 0.001154119 5 6 -0.007199959 0.010842041 0.002631873 6 6 -0.000224015 -0.004728163 -0.001544489 7 6 -0.000009271 -0.002315927 0.001063468 8 1 -0.000039727 -0.000017387 -0.000312131 9 1 -0.000090529 -0.000371008 0.000207767 10 1 -0.000113790 -0.000049351 0.000268081 11 1 0.002445201 0.002871604 0.001449390 12 8 0.002010597 -0.002763238 -0.001177795 13 1 0.000179193 0.000046541 -0.000133088 14 1 0.000524546 -0.000182661 -0.000338695 15 1 0.000482196 -0.001370383 -0.000260568 16 1 0.000448328 -0.000402941 0.000664448 17 1 0.000040615 -0.000453069 -0.000343060 18 1 -0.000099198 -0.000085708 -0.000197164 19 1 -0.000028022 -0.000255548 -0.000078047 20 1 0.000060948 0.000112689 -0.000110994 21 1 -0.000078457 0.000095230 -0.000096615 22 1 -0.000105394 -0.000133320 -0.000012167 23 1 0.000106161 -0.000148278 -0.000344863 ------------------------------------------------------------------- Cartesian Forces: Max 0.010842041 RMS 0.001894822 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000170( 1) 3 C 2 -0.001754( 2) 1 -0.006557( 23) 4 C 3 0.002020( 3) 2 -0.005173( 24) 1 0.029877( 44) 0 5 C 4 0.001292( 4) 3 0.007176( 25) 2 0.017161( 45) 0 6 C 1 -0.002437( 5) 2 0.008051( 26) 3 0.019892( 46) 0 7 C 6 -0.001566( 6) 1 -0.005643( 27) 2 -0.003624( 47) 0 8 H 7 0.000136( 7) 6 0.000578( 28) 1 0.000097( 48) 0 9 H 7 -0.000042( 8) 6 -0.000521( 29) 1 -0.000676( 49) 0 10 H 7 -0.000184( 9) 6 -0.000443( 30) 1 -0.000158( 50) 0 11 H 6 0.002666( 10) 1 0.004981( 31) 2 0.004712( 51) 0 12 O 5 0.004251( 11) 6 -0.001986( 32) 1 -0.000996( 52) 0 13 H 12 0.000076( 12) 5 0.000248( 33) 6 -0.000268( 53) 0 14 H 12 0.000128( 13) 5 0.001138( 34) 6 0.000218( 54) 0 15 H 5 -0.000494( 14) 6 -0.000020( 35) 1 -0.002533( 55) 0 16 H 4 -0.000092( 15) 3 -0.000603( 36) 2 0.001622( 56) 0 17 H 4 0.000050( 16) 3 -0.000546( 37) 2 0.000960( 57) 0 18 H 3 0.000081( 17) 2 -0.000419( 38) 1 0.000178( 58) 0 19 H 3 -0.000079( 18) 2 -0.000059( 39) 1 0.000492( 59) 0 20 H 2 0.000023( 19) 1 -0.000261( 40) 6 -0.000216( 60) 0 21 H 2 -0.000069( 20) 1 -0.000162( 41) 6 -0.000228( 61) 0 22 H 1 0.000090( 21) 2 -0.000043( 42) 3 0.000277( 62) 0 23 H 1 0.000006( 22) 2 0.000758( 43) 3 -0.000250( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.029876842 RMS 0.005525333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.27D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 8.47D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.68D-08 Maximum DWI energy std dev = 0.000000417 at pt 35 Maximum DWI gradient std dev = 0.007707051 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 1.62966 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523885 -0.579417 -0.183405 2 6 0 -1.519496 -0.589262 1.349709 3 6 0 -0.093301 -0.597840 1.901989 4 6 0 0.699903 0.622999 1.426478 5 6 0 0.399678 1.015330 -0.015876 6 6 0 -0.556754 0.341340 -0.819003 7 6 0 -0.640499 0.631283 -2.265449 8 1 0 -0.306764 -0.279552 -2.780327 9 1 0 -1.669036 0.808189 -2.582624 10 1 0 0.010818 1.448483 -2.567543 11 1 0 -0.436345 1.811135 0.014923 12 8 0 2.484381 -0.616581 -1.046375 13 1 0 3.320585 -0.691524 -0.570523 14 1 0 2.276750 -1.521362 -1.310827 15 1 0 1.189794 1.522868 -0.560081 16 1 0 0.488738 1.487113 2.060147 17 1 0 1.771765 0.439861 1.502436 18 1 0 0.411717 -1.510804 1.572065 19 1 0 -0.109902 -0.621039 2.992499 20 1 0 -2.059350 0.289535 1.715400 21 1 0 -2.072523 -1.464046 1.693389 22 1 0 -1.212507 -1.564790 -0.571285 23 1 0 -2.520569 -0.422834 -0.603817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533152 0.000000 3 C 2.528988 1.529418 0.000000 4 C 2.997126 2.530060 1.531577 0.000000 5 C 2.504273 2.850047 2.554124 1.524613 0.000000 6 C 1.478892 2.548765 2.915586 2.588572 1.419168 7 C 2.565360 3.915575 4.379236 3.927732 2.507995 8 H 2.883627 4.315534 4.697973 4.418731 3.133364 9 H 2.775387 4.175940 4.956976 4.660373 3.303132 10 H 3.485944 4.673235 4.916807 4.136239 2.617219 11 H 2.633784 2.952418 3.079262 2.166844 1.154638 12 O 4.100280 4.666154 3.916330 3.291797 2.840959 13 H 4.861205 5.208083 4.216243 3.547388 3.428219 14 H 4.074698 4.728504 4.097831 3.818059 3.411027 15 H 3.453338 3.930476 3.493640 2.235212 1.085374 16 H 3.654411 2.974737 2.170440 1.092163 2.130817 17 H 3.839570 3.451785 2.171390 1.090044 2.125808 18 H 2.774115 2.151341 1.094257 2.158092 2.983799 19 H 3.476701 2.164885 1.090883 2.157739 3.462326 20 H 2.155751 1.094283 2.165086 2.794307 3.093690 21 H 2.146143 1.090506 2.170518 3.480423 3.896239 22 H 1.103796 2.176262 2.881787 3.526300 3.092676 23 H 1.092998 2.201388 3.493039 3.948077 3.307845 6 7 8 9 10 6 C 0.000000 7 C 1.477595 0.000000 8 H 2.072388 1.098225 0.000000 9 H 2.136698 1.090772 1.754438 0.000000 10 H 2.145995 1.087791 1.769813 1.797808 0.000000 11 H 1.694175 2.575621 3.493019 3.045108 2.645865 12 O 3.196531 3.578852 3.303130 4.651979 3.563279 13 H 4.020237 4.506971 4.267390 5.585160 4.418403 14 H 3.426411 3.749071 3.221191 4.755366 3.941290 15 H 2.124495 2.655782 3.227676 3.574123 2.329254 16 H 3.270375 4.551747 5.213838 5.164518 4.652463 17 H 3.289496 4.478015 4.814550 5.353736 4.547854 18 H 3.175780 4.519094 4.579903 5.193141 5.104357 19 H 3.956438 5.431009 5.786267 5.962851 5.933933 20 H 2.946808 4.239939 4.858701 4.346764 4.896157 21 H 3.445155 4.702499 4.953288 4.859027 5.565849 22 H 2.030938 2.831983 2.711471 3.144032 3.815939 23 H 2.118216 2.721553 3.107838 2.481170 3.710252 11 12 13 14 15 11 H 0.000000 12 O 3.943451 0.000000 13 H 4.551986 0.965033 0.000000 14 H 4.497114 0.965232 1.525212 0.000000 15 H 1.748730 2.547486 3.073095 3.318498 0.000000 16 H 2.267974 4.249541 4.436918 4.859153 2.712627 17 H 2.994801 2.849619 2.824187 3.466389 2.401160 18 H 3.765525 3.457137 3.704513 3.433588 3.788749 19 H 3.858496 4.800295 4.946548 5.002530 4.348146 20 H 2.800184 5.393880 5.927194 5.589200 4.154017 21 H 4.027547 5.384225 5.899806 5.286282 4.964121 22 H 3.513252 3.846010 4.616440 3.567033 3.912136 23 H 3.117282 5.028213 5.847426 4.972012 4.189805 16 17 18 19 20 16 H 0.000000 17 H 1.747551 0.000000 18 H 3.038365 2.379007 0.000000 19 H 2.381587 2.624208 1.755392 0.000000 20 H 2.836512 3.839973 3.060709 2.502094 0.000000 21 H 3.924782 4.294168 2.487641 2.500046 1.753768 22 H 4.374103 4.150280 2.689789 3.847981 3.063428 23 H 4.449779 4.858464 3.810045 4.334062 2.469607 21 22 23 21 H 0.000000 22 H 2.424567 0.000000 23 H 2.561645 1.736707 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0452553 1.6202098 1.1446955 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.5917762646 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.35D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000328 -0.000033 0.000020 Rot= 1.000000 -0.000045 -0.000015 0.000081 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8049132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1618. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1610 1353. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1618. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 1298 598. Error on total polarization charges = 0.01054 SCF Done: E(RB3LYP) = -350.915737363 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.91720555D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000579803 -0.000158773 -0.000796285 2 6 -0.000016563 0.000647348 -0.000780059 3 6 0.000061118 -0.000833238 -0.000938959 4 6 0.000980544 -0.000598469 0.001069698 5 6 -0.006754406 0.010515066 0.002629642 6 6 -0.000472107 -0.003869930 -0.001132121 7 6 0.000095277 -0.002414174 0.000996962 8 1 -0.000020133 -0.000032288 -0.000282603 9 1 -0.000078017 -0.000381466 0.000192035 10 1 -0.000122268 -0.000051549 0.000241012 11 1 0.002257624 0.002688607 0.001239531 12 8 0.001977745 -0.002799928 -0.001204694 13 1 0.000169711 0.000054079 -0.000121604 14 1 0.000536894 -0.000181681 -0.000348679 15 1 0.000434884 -0.001321408 -0.000222196 16 1 0.000457615 -0.000396008 0.000648554 17 1 0.000035151 -0.000439341 -0.000365509 18 1 -0.000100811 -0.000088742 -0.000199847 19 1 -0.000023268 -0.000254300 -0.000082124 20 1 0.000062146 0.000114854 -0.000118241 21 1 -0.000083428 0.000100342 -0.000085205 22 1 -0.000086912 -0.000136821 -0.000006891 23 1 0.000109402 -0.000162179 -0.000332417 ------------------------------------------------------------------- Cartesian Forces: Max 0.010515066 RMS 0.001801133 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000369( 1) 3 C 2 -0.001532( 2) 1 -0.006224( 23) 4 C 3 0.001981( 3) 2 -0.003996( 24) 1 0.027866( 44) 0 5 C 4 0.001176( 4) 3 0.007112( 25) 2 0.015798( 45) 0 6 C 1 -0.002300( 5) 2 0.007470( 26) 3 0.017580( 46) 0 7 C 6 -0.001506( 6) 1 -0.005716( 27) 2 -0.004215( 47) 0 8 H 7 0.000142( 7) 6 0.000505( 28) 1 0.000070( 48) 0 9 H 7 -0.000051( 8) 6 -0.000483( 29) 1 -0.000696( 49) 0 10 H 7 -0.000183( 9) 6 -0.000385( 30) 1 -0.000162( 50) 0 11 H 6 0.002453( 10) 1 0.004763( 31) 2 0.004180( 51) 0 12 O 5 0.004254( 11) 6 -0.002182( 32) 1 -0.001022( 52) 0 13 H 12 0.000073( 12) 5 0.000218( 33) 6 -0.000263( 53) 0 14 H 12 0.000127( 13) 5 0.001164( 34) 6 0.000229( 54) 0 15 H 5 -0.000508( 14) 6 -0.000003( 35) 1 -0.002394( 55) 0 16 H 4 -0.000097( 15) 3 -0.000564( 36) 2 0.001612( 56) 0 17 H 4 0.000041( 16) 3 -0.000503( 37) 2 0.000987( 57) 0 18 H 3 0.000084( 17) 2 -0.000426( 38) 1 0.000179( 58) 0 19 H 3 -0.000083( 18) 2 -0.000049( 39) 1 0.000490( 59) 0 20 H 2 0.000022( 19) 1 -0.000276( 40) 6 -0.000221( 60) 0 21 H 2 -0.000067( 20) 1 -0.000138( 41) 6 -0.000241( 61) 0 22 H 1 0.000097( 21) 2 -0.000060( 42) 3 0.000246( 62) 0 23 H 1 -0.000004( 22) 2 0.000738( 43) 3 -0.000276( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.027865808 RMS 0.005112065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.44D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 9.58D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.82D-08 Maximum DWI energy std dev = 0.000000336 at pt 35 Maximum DWI gradient std dev = 0.008349562 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 1.70057 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523557 -0.579550 -0.183826 2 6 0 -1.519518 -0.588913 1.349280 3 6 0 -0.093275 -0.598306 1.901462 4 6 0 0.700411 0.622679 1.427036 5 6 0 0.396076 1.020928 -0.014423 6 6 0 -0.557063 0.339445 -0.819516 7 6 0 -0.640425 0.629948 -2.264917 8 1 0 -0.306809 -0.279857 -2.782033 9 1 0 -1.669501 0.805677 -2.581444 10 1 0 0.010008 1.448145 -2.566081 11 1 0 -0.422415 1.828221 0.022431 12 8 0 2.485187 -0.617734 -1.046874 13 1 0 3.321670 -0.691150 -0.571277 14 1 0 2.280279 -1.522602 -1.313151 15 1 0 1.192949 1.514833 -0.561740 16 1 0 0.491724 1.484605 2.064349 17 1 0 1.772012 0.437038 1.499995 18 1 0 0.411061 -1.511393 1.570747 19 1 0 -0.110037 -0.622690 2.991954 20 1 0 -2.058940 0.290294 1.714602 21 1 0 -2.073086 -1.463376 1.692876 22 1 0 -1.212957 -1.565683 -0.571339 23 1 0 -2.519859 -0.423943 -0.605920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533140 0.000000 3 C 2.528731 1.529432 0.000000 4 C 2.997710 2.530235 1.531608 0.000000 5 C 2.505038 2.849698 2.555778 1.526115 0.000000 6 C 1.477418 2.547910 2.915166 2.590069 1.421642 7 C 2.563932 3.914186 4.377979 3.927902 2.508371 8 H 2.884609 4.316704 4.699163 4.421010 3.137795 9 H 2.772855 4.173484 4.955008 4.660246 3.301899 10 H 3.484036 4.671093 4.915035 4.135582 2.615821 11 H 2.655638 2.967608 3.086604 2.164945 1.150220 12 O 4.100772 4.666910 3.916827 3.293066 2.848781 13 H 4.861975 5.209232 4.217216 3.548296 3.435172 14 H 4.078466 4.732734 4.101441 3.821889 3.421470 15 H 3.450893 3.928769 3.491002 2.234673 1.085590 16 H 3.657373 2.975885 2.169625 1.092077 2.132003 17 H 3.837900 3.451009 2.170809 1.090007 2.127814 18 H 2.773013 2.151081 1.094282 2.158388 2.987581 19 H 3.476418 2.164753 1.090894 2.157948 3.463515 20 H 2.155758 1.094277 2.165264 2.794136 3.090382 21 H 2.145959 1.090496 2.170600 3.480601 3.896588 22 H 1.104128 2.176428 2.881710 3.527522 3.096724 23 H 1.093158 2.202432 3.493662 3.949490 3.307597 6 7 8 9 10 6 C 0.000000 7 C 1.476661 0.000000 8 H 2.073074 1.098387 0.000000 9 H 2.135248 1.090902 1.753724 0.000000 10 H 2.145058 1.087754 1.770028 1.798263 0.000000 11 H 1.715650 2.591399 3.510324 3.062839 2.651761 12 O 3.197368 3.579076 3.304569 4.652143 3.564036 13 H 4.020985 4.506874 4.268778 5.585074 4.418477 14 H 3.429490 3.750979 3.224136 4.757122 3.943260 15 H 2.123800 2.654260 3.224886 3.574315 2.328343 16 H 3.275365 4.555738 5.219042 5.168678 4.655562 17 H 3.288502 4.475671 4.813647 5.351453 4.545324 18 H 3.174306 4.517000 4.580253 5.190206 5.102260 19 H 3.956367 5.430019 5.787502 5.961118 5.932497 20 H 2.946151 4.238411 4.859503 4.344341 4.893405 21 H 3.443923 4.700920 4.954318 4.856057 5.563717 22 H 2.030099 2.831394 2.713231 3.142022 3.815468 23 H 2.116826 2.719417 3.107059 2.477452 3.707717 11 12 13 14 15 11 H 0.000000 12 O 3.947183 0.000000 13 H 4.551691 0.965032 0.000000 14 H 4.507365 0.965234 1.525183 0.000000 15 H 1.746101 2.540290 3.065601 3.312539 0.000000 16 H 2.263438 4.251286 4.437232 4.863098 2.718266 17 H 2.988996 2.847403 2.822130 3.465878 2.397438 18 H 3.774253 3.457248 3.705768 3.436709 3.783767 19 H 3.862980 4.800765 4.947516 5.005735 4.346898 20 H 2.811917 5.394382 5.927854 5.593094 4.154036 21 H 4.043477 5.385089 5.901365 5.290698 4.961855 22 H 3.534983 3.847208 4.618187 3.571391 3.908716 23 H 3.141072 5.028168 5.847740 4.974791 4.188764 16 17 18 19 20 16 H 0.000000 17 H 1.747864 0.000000 18 H 3.037457 2.377725 0.000000 19 H 2.379760 2.625085 1.755325 0.000000 20 H 2.838061 3.839764 3.060666 2.502677 0.000000 21 H 3.925154 4.293432 2.487610 2.499584 1.753862 22 H 4.376876 4.148657 2.688664 3.847432 3.063637 23 H 4.454494 4.857605 3.809293 4.334910 2.471316 21 22 23 21 H 0.000000 22 H 2.424244 0.000000 23 H 2.562126 1.735730 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0435477 1.6192891 1.1446882 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.4961619083 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.28D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000332 -0.000047 0.000002 Rot= 1.000000 -0.000043 -0.000014 0.000079 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8078643. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1609 354. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1601 152. Error on total polarization charges = 0.01053 SCF Done: E(RB3LYP) = -350.916142358 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.87293805D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.59D-01 1.49D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 6.48D-03 1.19D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 7.64D-05 1.23D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.00D-07 4.97D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.49D-10 1.60D-06. 34 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.34D-13 6.34D-08. 4 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.02D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 368 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000635335 -0.000353740 -0.000746142 2 6 -0.000064338 0.000626105 -0.000785982 3 6 0.000030924 -0.000874115 -0.000982158 4 6 0.000879400 -0.000564873 0.000973977 5 6 -0.006261833 0.010074870 0.002596934 6 6 -0.000696309 -0.002994162 -0.000723130 7 6 0.000189758 -0.002475129 0.000929603 8 1 0.000001481 -0.000050440 -0.000241774 9 1 -0.000064595 -0.000388716 0.000172185 10 1 -0.000128179 -0.000055137 0.000207978 11 1 0.002061852 0.002485760 0.001041946 12 8 0.001940415 -0.002828375 -0.001227717 13 1 0.000159976 0.000060830 -0.000110615 14 1 0.000547624 -0.000178959 -0.000357632 15 1 0.000379211 -0.001247875 -0.000183051 16 1 0.000459527 -0.000383707 0.000623500 17 1 0.000027418 -0.000420271 -0.000383093 18 1 -0.000101056 -0.000089908 -0.000202570 19 1 -0.000017713 -0.000251503 -0.000086001 20 1 0.000061644 0.000115358 -0.000125658 21 1 -0.000088690 0.000104591 -0.000072508 22 1 -0.000062965 -0.000136301 -0.000002979 23 1 0.000111116 -0.000174302 -0.000315113 ------------------------------------------------------------------- Cartesian Forces: Max 0.010074870 RMS 0.001698604 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000599( 1) 3 C 2 -0.001327( 2) 1 -0.005941( 23) 4 C 3 0.001919( 3) 2 -0.002881( 24) 1 0.025477( 44) 0 5 C 4 0.001067( 4) 3 0.006930( 25) 2 0.014237( 45) 0 6 C 1 -0.002139( 5) 2 0.006716( 26) 3 0.015165( 46) 0 7 C 6 -0.001442( 6) 1 -0.005740( 27) 2 -0.004759( 47) 0 8 H 7 0.000147( 7) 6 0.000408( 28) 1 0.000041( 48) 0 9 H 7 -0.000058( 8) 6 -0.000437( 29) 1 -0.000711( 49) 0 10 H 7 -0.000179( 9) 6 -0.000316( 30) 1 -0.000160( 50) 0 11 H 6 0.002229( 10) 1 0.004497( 31) 2 0.003663( 51) 0 12 O 5 0.004246( 11) 6 -0.002369( 32) 1 -0.001040( 52) 0 13 H 12 0.000070( 12) 5 0.000190( 33) 6 -0.000258( 53) 0 14 H 12 0.000124( 13) 5 0.001187( 34) 6 0.000239( 54) 0 15 H 5 -0.000511( 14) 6 0.000007( 35) 1 -0.002212( 55) 0 16 H 4 -0.000100( 15) 3 -0.000520( 36) 2 0.001579( 56) 0 17 H 4 0.000029( 16) 3 -0.000456( 37) 2 0.001001( 57) 0 18 H 3 0.000085( 17) 2 -0.000430( 38) 1 0.000182( 58) 0 19 H 3 -0.000087( 18) 2 -0.000038( 39) 1 0.000484( 59) 0 20 H 2 0.000020( 19) 1 -0.000291( 40) 6 -0.000220( 60) 0 21 H 2 -0.000063( 20) 1 -0.000113( 41) 6 -0.000254( 61) 0 22 H 1 0.000102( 21) 2 -0.000073( 42) 3 0.000202( 62) 0 23 H 1 -0.000013( 22) 2 0.000708( 43) 3 -0.000298( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025477025 RMS 0.004653195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.62D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.08D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.90D-08 Maximum DWI energy std dev = 0.000000290 at pt 33 Maximum DWI gradient std dev = 0.006818409 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 1.77147 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523170 -0.579808 -0.184246 2 6 0 -1.519571 -0.588555 1.348818 3 6 0 -0.093267 -0.598830 1.900870 4 6 0 0.700891 0.622359 1.427576 5 6 0 0.392506 1.026671 -0.012885 6 6 0 -0.557529 0.337934 -0.819824 7 6 0 -0.640290 0.628484 -2.264385 8 1 0 -0.306707 -0.280320 -2.783555 9 1 0 -1.669905 0.802934 -2.580325 10 1 0 0.009103 1.447748 -2.564758 11 1 0 -0.408819 1.845119 0.029134 12 8 0 2.486037 -0.618986 -1.047421 13 1 0 3.322770 -0.690704 -0.572009 14 1 0 2.284137 -1.523924 -1.315713 15 1 0 1.195917 1.506699 -0.563233 16 1 0 0.494916 1.482019 2.068659 17 1 0 1.772222 0.434160 1.497268 18 1 0 0.410358 -1.512029 1.569313 19 1 0 -0.110140 -0.624440 2.991341 20 1 0 -2.058515 0.291112 1.713697 21 1 0 -2.073726 -1.462633 1.692415 22 1 0 -1.213276 -1.566640 -0.571371 23 1 0 -2.519084 -0.425208 -0.608050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533093 0.000000 3 C 2.528378 1.529447 0.000000 4 C 2.998270 2.530409 1.531665 0.000000 5 C 2.505984 2.849426 2.557477 1.527579 0.000000 6 C 1.476032 2.546942 2.914660 2.591395 1.424106 7 C 2.562503 3.912743 4.376630 3.928026 2.508880 8 H 2.885460 4.317702 4.700090 4.423088 3.142250 9 H 2.770325 4.170972 4.952963 4.660102 3.300810 10 H 3.482195 4.668988 4.913328 4.135041 2.614643 11 H 2.677233 2.982969 3.094488 2.163848 1.146187 12 O 4.101261 4.667738 3.917351 3.294434 2.856803 13 H 4.862694 5.210401 4.218161 3.549187 3.442157 14 H 4.082543 4.737387 4.105394 3.826073 3.432370 15 H 3.448271 3.926818 3.488130 2.233926 1.085716 16 H 3.660517 2.977181 2.168881 1.091984 2.133227 17 H 3.836043 3.450200 2.170256 1.089965 2.129611 18 H 2.771738 2.150824 1.094304 2.158729 2.991432 19 H 3.476061 2.164640 1.090902 2.158157 3.464707 20 H 2.155756 1.094263 2.165463 2.793906 3.087011 21 H 2.145775 1.090485 2.170674 3.480780 3.897048 22 H 1.104417 2.176601 2.881502 3.528675 3.100920 23 H 1.093323 2.203416 3.494197 3.950875 3.307497 6 7 8 9 10 6 C 0.000000 7 C 1.475813 0.000000 8 H 2.073978 1.098516 0.000000 9 H 2.133768 1.091035 1.753011 0.000000 10 H 2.144191 1.087718 1.770262 1.798637 0.000000 11 H 1.736218 2.606532 3.526915 3.079896 2.657223 12 O 3.198560 3.579260 3.305794 4.652257 3.564954 13 H 4.021969 4.506689 4.269948 5.584898 4.418644 14 H 3.433291 3.753014 3.227009 4.758987 3.945469 15 H 2.122834 2.652704 3.221979 3.574476 2.327682 16 H 3.280230 4.559879 5.224215 5.173070 4.658942 17 H 3.287235 4.473032 4.812262 5.348924 4.542686 18 H 3.172876 4.514742 4.580256 5.187103 5.100179 19 H 3.956173 5.428954 5.788478 5.959339 5.931140 20 H 2.945146 4.236782 4.860107 4.341843 4.890606 21 H 3.442708 4.699338 4.955252 4.853058 5.561656 22 H 2.029565 2.830756 2.714819 3.139950 3.815015 23 H 2.115403 2.717274 3.106191 2.473723 3.705186 11 12 13 14 15 11 H 0.000000 12 O 3.951072 0.000000 13 H 4.551542 0.965030 0.000000 14 H 4.517862 0.965224 1.525159 0.000000 15 H 1.743733 2.533255 3.058131 3.306830 0.000000 16 H 2.260142 4.253086 4.437412 4.867339 2.723760 17 H 2.983816 2.845012 2.819828 3.465402 2.393351 18 H 3.783337 3.457349 3.707017 3.440140 3.778567 19 H 3.868152 4.801225 4.948407 5.009226 4.345404 20 H 2.823860 5.394905 5.928461 5.597348 4.153720 21 H 4.059512 5.386082 5.903022 5.295617 4.959379 22 H 3.556382 3.848323 4.619847 3.575999 3.905085 23 H 3.164428 5.028104 5.847995 4.977840 4.187542 16 17 18 19 20 16 H 0.000000 17 H 1.748144 0.000000 18 H 3.036580 2.376450 0.000000 19 H 2.377941 2.626057 1.755248 0.000000 20 H 2.839765 3.839511 3.060637 2.503353 0.000000 21 H 3.925615 4.292693 2.487623 2.499089 1.753940 22 H 4.379726 4.146766 2.687322 3.846761 3.063855 23 H 4.459426 4.856560 3.808374 4.335703 2.473004 21 22 23 21 H 0.000000 22 H 2.424030 0.000000 23 H 2.562563 1.734746 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0417951 1.6183112 1.1446888 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.3994713439 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.22D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000335 -0.000063 -0.000017 Rot= 1.000000 -0.000040 -0.000014 0.000076 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8068800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1609 239. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 296. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-15 for 1140 888. Error on total polarization charges = 0.01052 SCF Done: E(RB3LYP) = -350.916518946 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.85296941D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000676712 -0.000516384 -0.000679903 2 6 -0.000113641 0.000587246 -0.000780625 3 6 -0.000002724 -0.000900178 -0.001021427 4 6 0.000755108 -0.000515496 0.000865864 5 6 -0.005776669 0.009488030 0.002557931 6 6 -0.000887294 -0.002146249 -0.000338491 7 6 0.000266554 -0.002494818 0.000868045 8 1 0.000025469 -0.000074912 -0.000190248 9 1 -0.000050827 -0.000393638 0.000147378 10 1 -0.000129880 -0.000060311 0.000170703 11 1 0.001855012 0.002295650 0.000869657 12 8 0.001899375 -0.002838191 -0.001244807 13 1 0.000151701 0.000066229 -0.000099462 14 1 0.000554721 -0.000183904 -0.000368037 15 1 0.000366265 -0.001121495 -0.000177426 16 1 0.000451620 -0.000361290 0.000596822 17 1 0.000023761 -0.000397988 -0.000393196 18 1 -0.000099540 -0.000089672 -0.000205724 19 1 -0.000011645 -0.000247205 -0.000089221 20 1 0.000060016 0.000115780 -0.000132386 21 1 -0.000093715 0.000106993 -0.000059335 22 1 -0.000030705 -0.000132300 -0.000002815 23 1 0.000110325 -0.000185899 -0.000293298 ------------------------------------------------------------------- Cartesian Forces: Max 0.009488030 RMS 0.001589449 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000854( 1) 3 C 2 -0.001136( 2) 1 -0.005704( 23) 4 C 3 0.001828( 3) 2 -0.001828( 24) 1 0.022696( 44) 0 5 C 4 0.000971( 4) 3 0.006614( 25) 2 0.012472( 45) 0 6 C 1 -0.001961( 5) 2 0.005835( 26) 3 0.012715( 46) 0 7 C 6 -0.001381( 6) 1 -0.005722( 27) 2 -0.005243( 47) 0 8 H 7 0.000153( 7) 6 0.000284( 28) 1 0.000011( 48) 0 9 H 7 -0.000064( 8) 6 -0.000380( 29) 1 -0.000723( 49) 0 10 H 7 -0.000173( 9) 6 -0.000241( 30) 1 -0.000149( 50) 0 11 H 6 0.002029( 10) 1 0.004192( 31) 2 0.003165( 51) 0 12 O 5 0.004226( 11) 6 -0.002544( 32) 1 -0.001046( 52) 0 13 H 12 0.000069( 12) 5 0.000164( 33) 6 -0.000252( 53) 0 14 H 12 0.000129( 13) 5 0.001206( 34) 6 0.000250( 54) 0 15 H 5 -0.000438( 14) 6 0.000013( 35) 1 -0.002022( 55) 0 16 H 4 -0.000093( 15) 3 -0.000475( 36) 2 0.001525( 56) 0 17 H 4 0.000022( 16) 3 -0.000407( 37) 2 0.001001( 57) 0 18 H 3 0.000087( 17) 2 -0.000431( 38) 1 0.000188( 58) 0 19 H 3 -0.000090( 18) 2 -0.000025( 39) 1 0.000476( 59) 0 20 H 2 0.000019( 19) 1 -0.000305( 40) 6 -0.000218( 60) 0 21 H 2 -0.000058( 20) 1 -0.000088( 41) 6 -0.000265( 61) 0 22 H 1 0.000109( 21) 2 -0.000078( 42) 3 0.000140( 62) 0 23 H 1 -0.000022( 22) 2 0.000666( 43) 3 -0.000321( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022695631 RMS 0.004154194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.76D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.17D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.12D-08 Maximum DWI energy std dev = 0.000000064 at pt 31 Maximum DWI gradient std dev = 0.004599351 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 1.84237 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522731 -0.580170 -0.184655 2 6 0 -1.519658 -0.588198 1.348326 3 6 0 -0.093280 -0.599407 1.900208 4 6 0 0.701332 0.622049 1.428093 5 6 0 0.388971 1.032502 -0.011273 6 6 0 -0.558139 0.336805 -0.819936 7 6 0 -0.640104 0.626903 -2.263845 8 1 0 -0.306412 -0.281002 -2.784762 9 1 0 -1.670240 0.799932 -2.579324 10 1 0 0.008129 1.447267 -2.563611 11 1 0 -0.395603 1.861907 0.035217 12 8 0 2.486934 -0.620340 -1.048019 13 1 0 3.323892 -0.690184 -0.572722 14 1 0 2.288362 -1.525355 -1.318548 15 1 0 1.198796 1.498783 -0.564657 16 1 0 0.498279 1.479389 2.073081 17 1 0 1.772398 0.431227 1.494283 18 1 0 0.409614 -1.512702 1.567739 19 1 0 -0.110204 -0.626294 2.990656 20 1 0 -2.058069 0.291994 1.712679 21 1 0 -2.074455 -1.461820 1.692014 22 1 0 -1.213344 -1.567603 -0.571408 23 1 0 -2.518264 -0.426671 -0.610180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533006 0.000000 3 C 2.527916 1.529462 0.000000 4 C 2.998791 2.530585 1.531749 0.000000 5 C 2.507066 2.849218 2.559190 1.528992 0.000000 6 C 1.474742 2.545882 2.914065 2.592541 1.426516 7 C 2.561072 3.911249 4.375180 3.928089 2.509499 8 H 2.886085 4.318420 4.700612 4.424838 3.146599 9 H 2.767830 4.168456 4.950876 4.659977 3.299898 10 H 3.480441 4.666959 4.911705 4.134636 2.613714 11 H 2.698611 2.998461 3.102847 2.163474 1.142642 12 O 4.101759 4.668649 3.917906 3.295912 2.864992 13 H 4.863379 5.211603 4.219086 3.550076 3.449150 14 H 4.086994 4.742520 4.109743 3.830671 3.443731 15 H 3.445745 3.924919 3.485315 2.233201 1.086034 16 H 3.663829 2.978634 2.168230 1.091912 2.134523 17 H 3.834010 3.449372 2.169732 1.089943 2.131221 18 H 2.770282 2.150568 1.094324 2.159111 2.995291 19 H 3.475624 2.164546 1.090910 2.158368 3.465884 20 H 2.155721 1.094247 2.165678 2.793603 3.083563 21 H 2.145599 1.090475 2.170750 3.480971 3.897601 22 H 1.104682 2.176796 2.881117 3.529669 3.105110 23 H 1.093489 2.204326 3.494630 3.952236 3.307550 6 7 8 9 10 6 C 0.000000 7 C 1.475042 0.000000 8 H 2.074991 1.098633 0.000000 9 H 2.132300 1.091168 1.752327 0.000000 10 H 2.143406 1.087687 1.770524 1.798947 0.000000 11 H 1.756030 2.621202 3.542921 3.096500 2.662486 12 O 3.200096 3.579415 3.306691 4.652329 3.566019 13 H 4.023181 4.506427 4.270791 5.584645 4.418894 14 H 3.437851 3.755225 3.229713 4.760992 3.947927 15 H 2.121835 2.651220 3.219029 3.574723 2.327265 16 H 3.284976 4.564162 5.229258 5.177742 4.662638 17 H 3.285716 4.470121 4.810296 5.346212 4.539988 18 H 3.171469 4.512301 4.579743 5.183841 5.098104 19 H 3.955859 5.427806 5.789056 5.957559 5.929885 20 H 2.943796 4.235036 4.860411 4.339321 4.887789 21 H 3.441535 4.697760 4.955989 4.850077 5.559703 22 H 2.029244 2.829984 2.716027 3.137787 3.814487 23 H 2.113997 2.715164 3.105207 2.470067 3.702729 11 12 13 14 15 11 H 0.000000 12 O 3.955246 0.000000 13 H 4.551638 0.965031 0.000000 14 H 4.528784 0.965229 1.525152 0.000000 15 H 1.741786 2.526583 3.050848 3.301653 0.000000 16 H 2.257927 4.254983 4.437501 4.871964 2.729242 17 H 2.979253 2.842474 2.817305 3.465032 2.389127 18 H 3.792754 3.457420 3.708251 3.443908 3.773455 19 H 3.873915 4.801672 4.949218 5.013049 4.343925 20 H 2.835894 5.395447 5.929016 5.602013 4.153284 21 H 4.075620 5.387220 5.904795 5.301103 4.957006 22 H 3.577461 3.849223 4.621296 3.580774 3.901434 23 H 3.187446 5.028043 5.848216 4.981219 4.186404 16 17 18 19 20 16 H 0.000000 17 H 1.748437 0.000000 18 H 3.035760 2.375170 0.000000 19 H 2.376152 2.627103 1.755170 0.000000 20 H 2.841603 3.839213 3.060620 2.504128 0.000000 21 H 3.926179 4.291969 2.487696 2.498571 1.754013 22 H 4.382595 4.144521 2.685695 3.845943 3.064101 23 H 4.464581 4.855362 3.807265 4.336430 2.474658 21 22 23 21 H 0.000000 22 H 2.424001 0.000000 23 H 2.562928 1.733795 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0400075 1.6172698 1.1446970 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.3003736361 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.17D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000341 -0.000074 -0.000034 Rot= 1.000000 -0.000037 -0.000013 0.000073 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8098347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1630 287. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1610 197. Error on total polarization charges = 0.01052 SCF Done: E(RB3LYP) = -350.916866776 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.88646299D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000715754 -0.000659568 -0.000606391 2 6 -0.000163520 0.000537786 -0.000764810 3 6 -0.000037790 -0.000914454 -0.001054225 4 6 0.000626290 -0.000451359 0.000761123 5 6 -0.005208870 0.008924509 0.002449161 6 6 -0.001068596 -0.001318443 0.000019208 7 6 0.000334505 -0.002490277 0.000806242 8 1 0.000047895 -0.000095564 -0.000131844 9 1 -0.000036891 -0.000397403 0.000120301 10 1 -0.000129230 -0.000068862 0.000133026 11 1 0.001681074 0.002061611 0.000704144 12 8 0.001854511 -0.002854073 -0.001260711 13 1 0.000141309 0.000071127 -0.000090117 14 1 0.000562850 -0.000173838 -0.000373338 15 1 0.000263681 -0.001035105 -0.000115733 16 1 0.000438625 -0.000342941 0.000555355 17 1 0.000010368 -0.000369077 -0.000396027 18 1 -0.000097133 -0.000086420 -0.000207920 19 1 -0.000004946 -0.000241530 -0.000092585 20 1 0.000058452 0.000114821 -0.000137854 21 1 -0.000098048 0.000107585 -0.000046661 22 1 -0.000000015 -0.000123090 0.000000427 23 1 0.000109726 -0.000195435 -0.000270769 ------------------------------------------------------------------- Cartesian Forces: Max 0.008924509 RMS 0.001483533 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001106( 1) 3 C 2 -0.000978( 2) 1 -0.005508( 23) 4 C 3 0.001737( 3) 2 -0.000918( 24) 1 0.019894( 44) 0 5 C 4 0.000887( 4) 3 0.006264( 25) 2 0.010716( 45) 0 6 C 1 -0.001784( 5) 2 0.004907( 26) 3 0.010382( 46) 0 7 C 6 -0.001320( 6) 1 -0.005669( 27) 2 -0.005676( 47) 0 8 H 7 0.000153( 7) 6 0.000152( 28) 1 -0.000018( 48) 0 9 H 7 -0.000070( 8) 6 -0.000319( 29) 1 -0.000733( 49) 0 10 H 7 -0.000168( 9) 6 -0.000164( 30) 1 -0.000130( 50) 0 11 H 6 0.001787( 10) 1 0.003889( 31) 2 0.002744( 51) 0 12 O 5 0.004197( 11) 6 -0.002708( 32) 1 -0.001047( 52) 0 13 H 12 0.000065( 12) 5 0.000139( 33) 6 -0.000245( 53) 0 14 H 12 0.000119( 13) 5 0.001220( 34) 6 0.000260( 54) 0 15 H 5 -0.000470( 14) 6 0.000010( 35) 1 -0.001760( 55) 0 16 H 4 -0.000096( 15) 3 -0.000425( 36) 2 0.001448( 56) 0 17 H 4 0.000005( 16) 3 -0.000355( 37) 2 0.000981( 57) 0 18 H 3 0.000086( 17) 2 -0.000427( 38) 1 0.000196( 58) 0 19 H 3 -0.000094( 18) 2 -0.000011( 39) 1 0.000465( 59) 0 20 H 2 0.000017( 19) 1 -0.000315( 40) 6 -0.000215( 60) 0 21 H 2 -0.000052( 20) 1 -0.000064( 41) 6 -0.000273( 61) 0 22 H 1 0.000109( 21) 2 -0.000085( 42) 3 0.000078( 62) 0 23 H 1 -0.000031( 22) 2 0.000624( 43) 3 -0.000339( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019893669 RMS 0.003673873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.94D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.29D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.02D-08 Maximum DWI energy std dev = 0.000000137 at pt 36 Maximum DWI gradient std dev = 0.009887835 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 1.91327 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522229 -0.580653 -0.185046 2 6 0 -1.519788 -0.587848 1.347805 3 6 0 -0.093319 -0.600042 1.899466 4 6 0 0.701717 0.621757 1.428581 5 6 0 0.385503 1.038419 -0.009587 6 6 0 -0.558920 0.336134 -0.819820 7 6 0 -0.639858 0.625195 -2.263296 8 1 0 -0.305900 -0.281937 -2.785573 9 1 0 -1.670492 0.796637 -2.578473 10 1 0 0.007089 1.446671 -2.562682 11 1 0 -0.382751 1.878401 0.040571 12 8 0 2.487888 -0.621819 -1.048677 13 1 0 3.325042 -0.689579 -0.573420 14 1 0 2.293016 -1.526890 -1.321699 15 1 0 1.201371 1.491064 -0.565893 16 1 0 0.501795 1.476720 2.077566 17 1 0 1.772508 0.428277 1.491041 18 1 0 0.408831 -1.513404 1.566005 19 1 0 -0.110217 -0.628264 2.989886 20 1 0 -2.057598 0.292946 1.711530 21 1 0 -2.075285 -1.460937 1.691682 22 1 0 -1.213146 -1.568574 -0.571432 23 1 0 -2.517384 -0.428340 -0.612307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532870 0.000000 3 C 2.527321 1.529475 0.000000 4 C 2.999253 2.530762 1.531864 0.000000 5 C 2.508311 2.849104 2.560919 1.530335 0.000000 6 C 1.473568 2.544722 2.913370 2.593471 1.428852 7 C 2.559643 3.909706 4.373614 3.928078 2.510245 8 H 2.886421 4.318787 4.700635 4.426178 3.150790 9 H 2.765394 4.165954 4.948750 4.659876 3.299205 10 H 3.478794 4.665033 4.910181 4.134389 2.613075 11 H 2.719607 3.013983 3.111581 2.163746 1.139430 12 O 4.102267 4.669663 3.918501 3.297530 2.873347 13 H 4.864025 5.212853 4.219996 3.550978 3.456121 14 H 4.091875 4.748213 4.114552 3.835748 3.455583 15 H 3.443118 3.922860 3.482376 2.232326 1.086280 16 H 3.667271 2.980234 2.167676 1.091838 2.135845 17 H 3.831776 3.448514 2.169231 1.089923 2.132590 18 H 2.768610 2.150311 1.094341 2.159533 2.999139 19 H 3.475088 2.164475 1.090916 2.158578 3.467045 20 H 2.155643 1.094227 2.165904 2.793205 3.080052 21 H 2.145432 1.090464 2.170830 3.481174 3.898279 22 H 1.104904 2.176999 2.880522 3.530482 3.109303 23 H 1.093656 2.205148 3.494936 3.953548 3.307780 6 7 8 9 10 6 C 0.000000 7 C 1.474358 0.000000 8 H 2.076106 1.098722 0.000000 9 H 2.130849 1.091299 1.751663 0.000000 10 H 2.142714 1.087656 1.770798 1.799186 0.000000 11 H 1.774794 2.635229 3.558097 3.112536 2.667451 12 O 3.202045 3.579545 3.307201 4.652356 3.567243 13 H 4.024669 4.506079 4.271245 5.584303 4.419224 14 H 3.443295 3.757636 3.232213 4.763156 3.950640 15 H 2.120606 2.649723 3.215957 3.574955 2.327111 16 H 3.289513 4.568539 5.234058 5.182668 4.666641 17 H 3.283919 4.466916 4.807662 5.343303 4.537235 18 H 3.170094 4.509646 4.578601 5.180403 5.096028 19 H 3.955408 5.426564 5.789141 5.955789 5.928754 20 H 2.942046 4.233158 4.860337 4.336783 4.884967 21 H 3.440417 4.696195 4.956468 4.847136 5.557884 22 H 2.029192 2.829079 2.716791 3.135539 3.813889 23 H 2.112597 2.713080 3.104059 2.466496 3.700351 11 12 13 14 15 11 H 0.000000 12 O 3.959562 0.000000 13 H 4.551839 0.965032 0.000000 14 H 4.539991 0.965230 1.525152 0.000000 15 H 1.739906 2.520413 3.043886 3.297117 0.000000 16 H 2.256793 4.256974 4.437488 4.877002 2.734499 17 H 2.975208 2.839831 2.814598 3.464839 2.384678 18 H 3.802354 3.457451 3.709462 3.448067 3.768281 19 H 3.880219 4.802102 4.949940 5.017252 4.342278 20 H 2.847961 5.396016 5.929516 5.607149 4.152473 21 H 4.091701 5.388528 5.906709 5.307246 4.954537 22 H 3.598019 3.849904 4.622531 3.585779 3.897604 23 H 3.209978 5.027982 5.848393 4.984977 4.185142 16 17 18 19 20 16 H 0.000000 17 H 1.748701 0.000000 18 H 3.034993 2.373892 0.000000 19 H 2.374415 2.628207 1.755084 0.000000 20 H 2.843554 3.838834 3.060613 2.505017 0.000000 21 H 3.926841 4.291259 2.487846 2.498033 1.754084 22 H 4.385434 4.141901 2.683746 3.844947 3.064355 23 H 4.469912 4.853972 3.805935 4.337074 2.476263 21 22 23 21 H 0.000000 22 H 2.424161 0.000000 23 H 2.563216 1.732871 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0381943 1.6161595 1.1447153 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2013034742 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.13D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000347 -0.000089 -0.000053 Rot= 1.000000 -0.000033 -0.000011 0.000068 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8108208. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 276. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1364 223. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1277 590. Error on total polarization charges = 0.01051 SCF Done: E(RB3LYP) = -350.917186081 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.91750713D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000739717 -0.000753297 -0.000523610 2 6 -0.000211980 0.000476095 -0.000736396 3 6 -0.000073190 -0.000912883 -0.001080034 4 6 0.000490722 -0.000377888 0.000656009 5 6 -0.004675106 0.008274399 0.002335007 6 6 -0.001197090 -0.000573992 0.000324168 7 6 0.000381988 -0.002443132 0.000760046 8 1 0.000071872 -0.000120657 -0.000067088 9 1 -0.000023031 -0.000398870 0.000089069 10 1 -0.000124514 -0.000076672 0.000095845 11 1 0.001485763 0.001839958 0.000565371 12 8 0.001807138 -0.002857444 -0.001271516 13 1 0.000131407 0.000074834 -0.000081473 14 1 0.000568022 -0.000165481 -0.000378050 15 1 0.000204981 -0.000918445 -0.000085648 16 1 0.000416336 -0.000319083 0.000511498 17 1 -0.000000918 -0.000337470 -0.000389247 18 1 -0.000093020 -0.000081404 -0.000209659 19 1 0.000001975 -0.000234160 -0.000094880 20 1 0.000057040 0.000113529 -0.000140433 21 1 -0.000101670 0.000106139 -0.000034533 22 1 0.000036769 -0.000109796 0.000001164 23 1 0.000106788 -0.000204279 -0.000245610 ------------------------------------------------------------------- Cartesian Forces: Max 0.008274399 RMS 0.001378221 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001359( 1) 3 C 2 -0.000835( 2) 1 -0.005340( 23) 4 C 3 0.001627( 3) 2 -0.000094( 24) 1 0.016887( 44) 0 5 C 4 0.000823( 4) 3 0.005818( 25) 2 0.008868( 45) 0 6 C 1 -0.001615( 5) 2 0.003922( 26) 3 0.008122( 46) 0 7 C 6 -0.001271( 6) 1 -0.005556( 27) 2 -0.006020( 47) 0 8 H 7 0.000154( 7) 6 0.000004( 28) 1 -0.000048( 48) 0 9 H 7 -0.000073( 8) 6 -0.000249( 29) 1 -0.000739( 49) 0 10 H 7 -0.000160( 9) 6 -0.000092( 30) 1 -0.000106( 50) 0 11 H 6 0.001571( 10) 1 0.003528( 31) 2 0.002328( 51) 0 12 O 5 0.004156( 11) 6 -0.002858( 32) 1 -0.001038( 52) 0 13 H 12 0.000061( 12) 5 0.000117( 33) 6 -0.000237( 53) 0 14 H 12 0.000112( 13) 5 0.001228( 34) 6 0.000269( 54) 0 15 H 5 -0.000443( 14) 6 0.000005( 35) 1 -0.001521( 55) 0 16 H 4 -0.000094( 15) 3 -0.000378( 36) 2 0.001352( 56) 0 17 H 4 -0.000009( 16) 3 -0.000305( 37) 2 0.000943( 57) 0 18 H 3 0.000084( 17) 2 -0.000418( 38) 1 0.000206( 58) 0 19 H 3 -0.000096( 18) 2 0.000003( 39) 1 0.000451( 59) 0 20 H 2 0.000016( 19) 1 -0.000320( 40) 6 -0.000211( 60) 0 21 H 2 -0.000046( 20) 1 -0.000043( 41) 6 -0.000277( 61) 0 22 H 1 0.000108( 21) 2 -0.000086( 42) 3 0.000002( 62) 0 23 H 1 -0.000039( 22) 2 0.000574( 43) 3 -0.000357( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016886516 RMS 0.003188651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.05D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.37D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.26D-08 Maximum DWI energy std dev = 0.000000138 at pt 47 Maximum DWI gradient std dev = 0.010537662 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 1.98417 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521665 -0.581236 -0.185411 2 6 0 -1.519966 -0.587513 1.347259 3 6 0 -0.093387 -0.600730 1.898635 4 6 0 0.702033 0.621496 1.429037 5 6 0 0.382105 1.044400 -0.007834 6 6 0 -0.559858 0.335932 -0.819480 7 6 0 -0.639558 0.623372 -2.262726 8 1 0 -0.305123 -0.283174 -2.785863 9 1 0 -1.670647 0.793017 -2.577829 10 1 0 0.006004 1.445944 -2.561990 11 1 0 -0.370450 1.894488 0.045281 12 8 0 2.488907 -0.623438 -1.049404 13 1 0 3.326223 -0.688889 -0.574105 14 1 0 2.298145 -1.528542 -1.325207 15 1 0 1.203656 1.483684 -0.566977 16 1 0 0.505413 1.474036 2.082085 17 1 0 1.772542 0.425341 1.487582 18 1 0 0.408016 -1.514123 1.564090 19 1 0 -0.110169 -0.630351 2.989024 20 1 0 -2.057096 0.293969 1.710262 21 1 0 -2.076225 -1.459990 1.691422 22 1 0 -1.212591 -1.569503 -0.571451 23 1 0 -2.516453 -0.430243 -0.614412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532684 0.000000 3 C 2.526580 1.529483 0.000000 4 C 2.999640 2.530943 1.532010 0.000000 5 C 2.509694 2.849086 2.562649 1.531600 0.000000 6 C 1.472519 2.543485 2.912573 2.594175 1.431080 7 C 2.558209 3.908114 4.371917 3.927974 2.511095 8 H 2.886377 4.318700 4.700021 4.426982 3.154708 9 H 2.763048 4.163519 4.946617 4.659829 3.298767 10 H 3.477263 4.663235 4.908761 4.134304 2.612739 11 H 2.740023 3.029334 3.120545 2.164603 1.136579 12 O 4.102798 4.670797 3.919144 3.299310 2.881868 13 H 4.864637 5.214161 4.220895 3.551909 3.463060 14 H 4.097251 4.754533 4.119881 3.841366 3.467954 15 H 3.440474 3.920750 3.479418 2.231382 1.086535 16 H 3.670793 2.981964 2.167226 1.091767 2.137183 17 H 3.829348 3.447634 2.168751 1.089906 2.133734 18 H 2.766712 2.150055 1.094354 2.159989 3.002941 19 H 3.474445 2.164430 1.090920 2.158785 3.468181 20 H 2.155515 1.094207 2.166131 2.792696 3.076475 21 H 2.145285 1.090453 2.170924 3.481400 3.899080 22 H 1.105090 2.177207 2.879664 3.531036 3.113391 23 H 1.093821 2.205872 3.495099 3.954806 3.308194 6 7 8 9 10 6 C 0.000000 7 C 1.473748 0.000000 8 H 2.077220 1.098793 0.000000 9 H 2.129454 1.091428 1.751035 0.000000 10 H 2.142118 1.087627 1.771092 1.799368 0.000000 11 H 1.792425 2.648595 3.572375 3.128013 2.672223 12 O 3.204406 3.579662 3.307215 4.652346 3.568622 13 H 4.026424 4.505651 4.271200 5.583876 4.419622 14 H 3.449667 3.760289 3.234418 4.765502 3.953620 15 H 2.119216 2.648234 3.212734 3.575216 2.327203 16 H 3.293806 4.572961 5.238480 5.187854 4.670935 17 H 3.281862 4.463435 4.804271 5.340254 4.534460 18 H 3.168735 4.506752 4.576668 5.176797 5.093932 19 H 3.954823 5.425215 5.788597 5.954068 5.927753 20 H 2.939911 4.231141 4.859799 4.334295 4.882168 21 H 3.439380 4.694646 4.956590 4.844279 5.556226 22 H 2.029350 2.827981 2.716940 3.133188 3.813153 23 H 2.111242 2.711048 3.102711 2.463079 3.698098 11 12 13 14 15 11 H 0.000000 12 O 3.964115 0.000000 13 H 4.552238 0.965034 0.000000 14 H 4.551568 0.965231 1.525161 0.000000 15 H 1.738226 2.514870 3.037337 3.293376 0.000000 16 H 2.256653 4.259092 4.437405 4.882519 2.739556 17 H 2.971707 2.837148 2.811758 3.464923 2.380113 18 H 3.812009 3.457423 3.710637 3.452655 3.763155 19 H 3.886924 4.802514 4.950566 5.021883 4.340556 20 H 2.859824 5.396622 5.929963 5.612819 4.151354 21 H 4.107550 5.390025 5.908778 5.314119 4.952091 22 H 3.617844 3.850268 4.623454 3.590974 3.893613 23 H 3.231857 5.027939 5.848538 4.989173 4.183848 16 17 18 19 20 16 H 0.000000 17 H 1.748946 0.000000 18 H 3.034287 2.372616 0.000000 19 H 2.372746 2.629337 1.754995 0.000000 20 H 2.845568 3.838355 3.060610 2.506017 0.000000 21 H 3.927591 4.290575 2.488091 2.497488 1.754164 22 H 4.388156 4.138845 2.681411 3.843738 3.064625 23 H 4.475382 4.852410 3.804363 4.337626 2.477821 21 22 23 21 H 0.000000 22 H 2.424552 0.000000 23 H 2.563406 1.731997 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0363707 1.6149751 1.1447446 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.1026884695 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.10D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000352 -0.000104 -0.000071 Rot= 1.000000 -0.000029 -0.000010 0.000063 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8108208. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1141 848. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1592 269. Error on total polarization charges = 0.01051 SCF Done: E(RB3LYP) = -350.917477302 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.94601899D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000751155 -0.000799682 -0.000437224 2 6 -0.000256419 0.000409899 -0.000696303 3 6 -0.000106377 -0.000896376 -0.001096035 4 6 0.000354124 -0.000297172 0.000555645 5 6 -0.004157746 0.007591544 0.002197798 6 6 -0.001281359 0.000075825 0.000573240 7 6 0.000413462 -0.002359900 0.000725197 8 1 0.000096137 -0.000144329 -0.000000344 9 1 -0.000009381 -0.000398609 0.000056396 10 1 -0.000117171 -0.000084587 0.000060495 11 1 0.001290393 0.001616510 0.000449345 12 8 0.001756988 -0.002852426 -0.001278193 13 1 0.000121532 0.000077374 -0.000073897 14 1 0.000570969 -0.000154563 -0.000380602 15 1 0.000149100 -0.000793288 -0.000058720 16 1 0.000386609 -0.000293472 0.000464437 17 1 -0.000012151 -0.000302542 -0.000374308 18 1 -0.000087466 -0.000074615 -0.000210498 19 1 0.000008932 -0.000225339 -0.000096413 20 1 0.000054635 0.000107626 -0.000138215 21 1 -0.000104098 0.000102739 -0.000023825 22 1 0.000075355 -0.000092997 0.000001925 23 1 0.000102777 -0.000211620 -0.000219899 ------------------------------------------------------------------- Cartesian Forces: Max 0.007591544 RMS 0.001276018 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001595( 1) 3 C 2 -0.000714( 2) 1 -0.005205( 23) 4 C 3 0.001505( 3) 2 0.000591( 24) 1 0.013847( 44) 0 5 C 4 0.000780( 4) 3 0.005306( 25) 2 0.007032( 45) 0 6 C 1 -0.001459( 5) 2 0.002915( 26) 3 0.006011( 46) 0 7 C 6 -0.001231( 6) 1 -0.005382( 27) 2 -0.006270( 47) 0 8 H 7 0.000153( 7) 6 -0.000147( 28) 1 -0.000079( 48) 0 9 H 7 -0.000076( 8) 6 -0.000177( 29) 1 -0.000743( 49) 0 10 H 7 -0.000151( 9) 6 -0.000024( 30) 1 -0.000079( 50) 0 11 H 6 0.001363( 10) 1 0.003137( 31) 2 0.001949( 51) 0 12 O 5 0.004104( 11) 6 -0.002994( 32) 1 -0.001021( 52) 0 13 H 12 0.000056( 12) 5 0.000098( 33) 6 -0.000229( 53) 0 14 H 12 0.000101( 13) 5 0.001232( 34) 6 0.000278( 54) 0 15 H 5 -0.000406( 14) 6 -0.000002( 35) 1 -0.001275( 55) 0 16 H 4 -0.000090( 15) 3 -0.000336( 36) 2 0.001241( 56) 0 17 H 4 -0.000022( 16) 3 -0.000256( 37) 2 0.000888( 57) 0 18 H 3 0.000081( 17) 2 -0.000406( 38) 1 0.000217( 58) 0 19 H 3 -0.000097( 18) 2 0.000017( 39) 1 0.000434( 59) 0 20 H 2 0.000013( 19) 1 -0.000313( 40) 6 -0.000201( 60) 0 21 H 2 -0.000038( 20) 1 -0.000025( 41) 6 -0.000278( 61) 0 22 H 1 0.000105( 21) 2 -0.000085( 42) 3 -0.000079( 62) 0 23 H 1 -0.000045( 22) 2 0.000523( 43) 3 -0.000372( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013846513 RMS 0.002729364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.12D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.41D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.57D-08 Maximum DWI energy std dev = 0.000000123 at pt 47 Maximum DWI gradient std dev = 0.011142003 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07089 NET REACTION COORDINATE UP TO THIS POINT = 2.05506 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521038 -0.581898 -0.185739 2 6 0 -1.520197 -0.587201 1.346697 3 6 0 -0.093489 -0.601470 1.897711 4 6 0 0.702268 0.621276 1.429457 5 6 0 0.378785 1.050414 -0.006026 6 6 0 -0.560945 0.336209 -0.818920 7 6 0 -0.639206 0.621444 -2.262124 8 1 0 -0.304028 -0.284750 -2.785520 9 1 0 -1.670693 0.789032 -2.577447 10 1 0 0.004890 1.445066 -2.561563 11 1 0 -0.358837 1.910024 0.049427 12 8 0 2.489998 -0.625213 -1.050207 13 1 0 3.327442 -0.688107 -0.574783 14 1 0 2.303803 -1.530318 -1.329113 15 1 0 1.205597 1.476801 -0.567891 16 1 0 0.509069 1.471355 2.086604 17 1 0 1.772486 0.422460 1.483954 18 1 0 0.407178 -1.514841 1.561973 19 1 0 -0.110047 -0.632559 2.988064 20 1 0 -2.056577 0.295032 1.708910 21 1 0 -2.077274 -1.458995 1.691230 22 1 0 -1.211599 -1.570346 -0.571457 23 1 0 -2.515474 -0.432406 -0.616483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532445 0.000000 3 C 2.525677 1.529483 0.000000 4 C 2.999929 2.531129 1.532187 0.000000 5 C 2.511189 2.849171 2.564367 1.532779 0.000000 6 C 1.471604 2.542193 2.911673 2.594642 1.433171 7 C 2.556762 3.906475 4.370074 3.927762 2.512031 8 H 2.885874 4.318073 4.698648 4.427137 3.158241 9 H 2.760817 4.161198 4.944503 4.659867 3.298619 10 H 3.475856 4.661598 4.907455 4.134393 2.612723 11 H 2.759654 3.044305 3.129563 2.165940 1.134060 12 O 4.103363 4.672072 3.919845 3.301279 2.890546 13 H 4.865223 5.215542 4.221789 3.552887 3.469945 14 H 4.103195 4.761555 4.125792 3.847594 3.480867 15 H 3.437851 3.918635 3.476496 2.230395 1.086791 16 H 3.674333 2.983795 2.166877 1.091697 2.138519 17 H 3.826736 3.446740 2.168292 1.089892 2.134659 18 H 2.764579 2.149799 1.094365 2.160471 3.006653 19 H 3.473686 2.164410 1.090922 2.158985 3.469284 20 H 2.155343 1.094182 2.166351 2.792088 3.072881 21 H 2.145160 1.090442 2.171034 3.481653 3.900005 22 H 1.105241 2.177411 2.878486 3.531253 3.117277 23 H 1.093980 2.206493 3.495106 3.956005 3.308799 6 7 8 9 10 6 C 0.000000 7 C 1.473201 0.000000 8 H 2.078248 1.098851 0.000000 9 H 2.128146 1.091549 1.750449 0.000000 10 H 2.141620 1.087601 1.771398 1.799502 0.000000 11 H 1.808803 2.661262 3.585661 3.142938 2.676893 12 O 3.207192 3.579778 3.306631 4.652300 3.570156 13 H 4.028447 4.505145 4.270554 5.583364 4.420077 14 H 3.457022 3.763228 3.236255 4.768054 3.956874 15 H 2.117695 2.646763 3.209347 3.575525 2.327538 16 H 3.297810 4.577370 5.242387 5.193293 4.675505 17 H 3.279568 4.459703 4.800048 5.337118 4.531703 18 H 3.167381 4.503593 4.573799 5.173024 5.091801 19 H 3.954106 5.423745 5.787303 5.952433 5.926897 20 H 2.937436 4.229018 4.858752 4.331951 4.879463 21 H 3.438439 4.693109 4.956263 4.841543 5.554748 22 H 2.029665 2.826646 2.716343 3.130723 3.812227 23 H 2.109961 2.709080 3.101132 2.459867 3.696007 11 12 13 14 15 11 H 0.000000 12 O 3.968940 0.000000 13 H 4.552865 0.965037 0.000000 14 H 4.563549 0.965232 1.525178 0.000000 15 H 1.736726 2.510134 3.031353 3.290635 0.000000 16 H 2.257383 4.261368 4.437284 4.888582 2.744363 17 H 2.968712 2.834504 2.808851 3.465398 2.375514 18 H 3.821554 3.457320 3.711760 3.457717 3.758154 19 H 3.893869 4.802907 4.951091 5.026993 4.338794 20 H 2.871307 5.397306 5.930386 5.619110 4.149961 21 H 4.122964 5.391720 5.911010 5.321785 4.949724 22 H 3.636712 3.850234 4.623987 3.596345 3.889467 23 H 3.252922 5.027926 5.848658 4.993865 4.182559 16 17 18 19 20 16 H 0.000000 17 H 1.749169 0.000000 18 H 3.033643 2.371348 0.000000 19 H 2.371158 2.630465 1.754902 0.000000 20 H 2.847618 3.837782 3.060607 2.507118 0.000000 21 H 3.928414 4.289929 2.488439 2.496950 1.754238 22 H 4.390664 4.135306 2.678627 3.842272 3.064913 23 H 4.480942 4.850695 3.802530 4.338077 2.479355 21 22 23 21 H 0.000000 22 H 2.425189 0.000000 23 H 2.563483 1.731192 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0345523 1.6137107 1.1447847 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.0054560704 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.08D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000357 -0.000120 -0.000087 Rot= 1.000000 -0.000024 -0.000008 0.000055 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8108208. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 1201 293. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-12 for 1482 1465. Error on total polarization charges = 0.01050 SCF Done: E(RB3LYP) = -350.917741405 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.97192804D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.67D-01 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 6.93D-03 1.23D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.18D-05 1.32D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.15D-07 5.02D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.66D-10 1.46D-06. 35 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.47D-13 6.26D-08. 3 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.40D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 368 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000749158 -0.000797291 -0.000351289 2 6 -0.000295182 0.000340894 -0.000644042 3 6 -0.000134877 -0.000865313 -0.001100286 4 6 0.000222049 -0.000213405 0.000463270 5 6 -0.003669703 0.006890096 0.002042958 6 6 -0.001322398 0.000613546 0.000761412 7 6 0.000431127 -0.002241088 0.000700610 8 1 0.000120020 -0.000164355 0.000064582 9 1 0.000003676 -0.000396670 0.000023859 10 1 -0.000107920 -0.000091693 0.000028327 11 1 0.001096443 0.001398652 0.000355783 12 8 0.001703947 -0.002839162 -0.001280856 13 1 0.000111590 0.000078745 -0.000067498 14 1 0.000571590 -0.000140519 -0.000380500 15 1 0.000099450 -0.000663484 -0.000036444 16 1 0.000350493 -0.000266277 0.000415961 17 1 -0.000022528 -0.000265150 -0.000351929 18 1 -0.000080744 -0.000066339 -0.000210164 19 1 0.000015727 -0.000215215 -0.000097006 20 1 0.000050558 0.000097993 -0.000129881 21 1 -0.000104059 0.000096485 -0.000015602 22 1 0.000113632 -0.000073416 0.000003456 23 1 0.000097951 -0.000217035 -0.000194719 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890096 RMS 0.001177435 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001803( 1) 3 C 2 -0.000614( 2) 1 -0.005094( 23) 4 C 3 0.001373( 3) 2 0.001134( 24) 1 0.010835( 44) 0 5 C 4 0.000755( 4) 3 0.004735( 25) 2 0.005246( 45) 0 6 C 1 -0.001316( 5) 2 0.001912( 26) 3 0.004075( 46) 0 7 C 6 -0.001196( 6) 1 -0.005136( 27) 2 -0.006413( 47) 0 8 H 7 0.000150( 7) 6 -0.000292( 28) 1 -0.000112( 48) 0 9 H 7 -0.000078( 8) 6 -0.000105( 29) 1 -0.000744( 49) 0 10 H 7 -0.000141( 9) 6 0.000036( 30) 1 -0.000050( 50) 0 11 H 6 0.001170( 10) 1 0.002724( 31) 2 0.001605( 51) 0 12 O 5 0.004041( 11) 6 -0.003114( 32) 1 -0.000997( 52) 0 13 H 12 0.000051( 12) 5 0.000081( 33) 6 -0.000220( 53) 0 14 H 12 0.000088( 13) 5 0.001228( 34) 6 0.000284( 54) 0 15 H 5 -0.000361( 14) 6 -0.000008( 35) 1 -0.001033( 55) 0 16 H 4 -0.000085( 15) 3 -0.000299( 36) 2 0.001119( 56) 0 17 H 4 -0.000034( 16) 3 -0.000208( 37) 2 0.000818( 57) 0 18 H 3 0.000077( 17) 2 -0.000389( 38) 1 0.000228( 58) 0 19 H 3 -0.000098( 18) 2 0.000031( 39) 1 0.000414( 59) 0 20 H 2 0.000010( 19) 1 -0.000293( 40) 6 -0.000184( 60) 0 21 H 2 -0.000030( 20) 1 -0.000012( 41) 6 -0.000271( 61) 0 22 H 1 0.000099( 21) 2 -0.000084( 42) 3 -0.000162( 62) 0 23 H 1 -0.000051( 22) 2 0.000471( 43) 3 -0.000384( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010835442 RMS 0.002311490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 2.11D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.40D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.04D-08 Maximum DWI energy std dev = 0.000000122 at pt 43 Maximum DWI gradient std dev = 0.008571153 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07089 NET REACTION COORDINATE UP TO THIS POINT = 2.12595 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520348 -0.582613 -0.186025 2 6 0 -1.520485 -0.586920 1.346127 3 6 0 -0.093625 -0.602253 1.896689 4 6 0 0.702406 0.621111 1.429838 5 6 0 0.375553 1.056434 -0.004175 6 6 0 -0.562175 0.336974 -0.818147 7 6 0 -0.638800 0.619429 -2.261477 8 1 0 -0.302564 -0.286679 -2.784451 9 1 0 -1.670607 0.784660 -2.577375 10 1 0 0.003766 1.444028 -2.561419 11 1 0 -0.348060 1.924814 0.053048 12 8 0 2.491170 -0.627165 -1.051096 13 1 0 3.328696 -0.687234 -0.575458 14 1 0 2.310037 -1.532197 -1.333446 15 1 0 1.207113 1.470509 -0.568613 16 1 0 0.512682 1.468699 2.091061 17 1 0 1.772317 0.419706 1.480216 18 1 0 0.406332 -1.515540 1.559645 19 1 0 -0.109838 -0.634882 2.987002 20 1 0 -2.056063 0.296087 1.707539 21 1 0 -2.078415 -1.457985 1.691090 22 1 0 -1.210110 -1.571060 -0.571433 23 1 0 -2.514449 -0.434835 -0.618507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532157 0.000000 3 C 2.524603 1.529472 0.000000 4 C 3.000100 2.531322 1.532395 0.000000 5 C 2.512765 2.849367 2.566059 1.533863 0.000000 6 C 1.470821 2.540870 2.910674 2.594868 1.435098 7 C 2.555295 3.904798 4.368073 3.927422 2.513025 8 H 2.884856 4.316844 4.696415 4.426543 3.161285 9 H 2.758726 4.159042 4.942433 4.660010 3.298786 10 H 3.474579 4.660151 4.906270 4.134662 2.613035 11 H 2.778238 3.058667 3.138442 2.167642 1.131801 12 O 4.103975 4.673508 3.920615 3.303469 2.899377 13 H 4.865782 5.217002 4.222679 3.553925 3.476751 14 H 4.109762 4.769336 4.132331 3.854473 3.494311 15 H 3.435219 3.916508 3.473612 2.229353 1.086987 16 H 3.677800 2.985677 2.166618 1.091611 2.139809 17 H 3.823957 3.445842 2.167854 1.089868 2.135367 18 H 2.762212 2.149546 1.094371 2.160969 3.010238 19 H 3.472805 2.164417 1.090922 2.159170 3.470345 20 H 2.155154 1.094150 2.166554 2.791398 3.069340 21 H 2.145058 1.090431 2.171160 3.481933 3.901050 22 H 1.105357 2.177590 2.876934 3.531064 3.120871 23 H 1.094128 2.207007 3.494943 3.957132 3.309592 6 7 8 9 10 6 C 0.000000 7 C 1.472702 0.000000 8 H 2.079108 1.098903 0.000000 9 H 2.126952 1.091659 1.749911 0.000000 10 H 2.141227 1.087575 1.771702 1.799596 0.000000 11 H 1.823749 2.673123 3.597801 3.157247 2.681488 12 O 3.210413 3.579907 3.305359 4.652222 3.571847 13 H 4.030730 4.504559 4.269209 5.582757 4.420575 14 H 3.465392 3.766481 3.237656 4.770820 3.960394 15 H 2.116022 2.645282 3.205740 3.575862 2.328094 16 H 3.301456 4.581676 5.245626 5.198938 4.680296 17 H 3.277068 4.455743 4.794945 5.333945 4.528999 18 H 3.166025 4.500152 4.569880 5.169094 5.089624 19 H 3.953261 5.422142 5.785158 5.950915 5.926192 20 H 2.934700 4.226851 4.857195 4.329869 4.876953 21 H 3.437606 4.691581 4.955408 4.838963 5.553467 22 H 2.030094 2.825046 2.714908 3.128143 3.811076 23 H 2.108772 2.707191 3.099306 2.456909 3.694109 11 12 13 14 15 11 H 0.000000 12 O 3.974035 0.000000 13 H 4.553718 0.965034 0.000000 14 H 4.575891 0.965202 1.525180 0.000000 15 H 1.735344 2.506357 3.026056 3.289020 0.000000 16 H 2.258852 4.263826 4.437151 4.895213 2.748837 17 H 2.966169 2.832001 2.805963 3.466376 2.370937 18 H 3.830794 3.457128 3.712812 3.463286 3.753295 19 H 3.900882 4.803284 4.951503 5.032618 4.336984 20 H 2.882250 5.398128 5.930820 5.626104 4.148307 21 H 4.137710 5.393603 5.913387 5.330276 4.947427 22 H 3.654346 3.849739 4.624060 3.601891 3.885115 23 H 3.272945 5.027957 5.848752 4.999101 4.181250 16 17 18 19 20 16 H 0.000000 17 H 1.749342 0.000000 18 H 3.033051 2.370106 0.000000 19 H 2.369662 2.631552 1.754804 0.000000 20 H 2.849659 3.837115 3.060597 2.508291 0.000000 21 H 3.929280 4.289327 2.488887 2.496434 1.754292 22 H 4.392837 4.131257 2.675343 3.840506 3.065222 23 H 4.486504 4.848839 3.800425 4.338418 2.480898 21 22 23 21 H 0.000000 22 H 2.426056 0.000000 23 H 2.563435 1.730469 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0327592 1.6123618 1.1448348 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.9114005658 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.07D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000360 -0.000136 -0.000101 Rot= 1.000000 -0.000018 -0.000005 0.000046 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8127948. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 263. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1633 286. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 263. Iteration 1 A^-1*A deviation from orthogonality is 4.37D-13 for 1484 1468. Error on total polarization charges = 0.01050 SCF Done: E(RB3LYP) = -350.917979787 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.99515704D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000729896 -0.000743068 -0.000266864 2 6 -0.000323934 0.000267494 -0.000580047 3 6 -0.000155828 -0.000818499 -0.001090581 4 6 0.000091011 -0.000133093 0.000375187 5 6 -0.003235536 0.006149252 0.001887379 6 6 -0.001319643 0.001017644 0.000886112 7 6 0.000437037 -0.002089097 0.000683482 8 1 0.000142610 -0.000178546 0.000124944 9 1 0.000013866 -0.000393069 -0.000007852 10 1 -0.000096712 -0.000096350 0.000000864 11 1 0.000894009 0.001215607 0.000290573 12 8 0.001648442 -0.002787574 -0.001273195 13 1 0.000106922 0.000078869 -0.000059240 14 1 0.000563753 -0.000152859 -0.000386866 15 1 0.000086048 -0.000516940 -0.000036720 16 1 0.000307214 -0.000230189 0.000375674 17 1 -0.000023282 -0.000228765 -0.000323161 18 1 -0.000072739 -0.000058028 -0.000209104 19 1 0.000022003 -0.000204264 -0.000095839 20 1 0.000044983 0.000088838 -0.000117371 21 1 -0.000101097 0.000086491 -0.000010360 22 1 0.000150628 -0.000052862 0.000004692 23 1 0.000090348 -0.000220991 -0.000171709 ------------------------------------------------------------------- Cartesian Forces: Max 0.006149252 RMS 0.001079123 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001977( 1) 3 C 2 -0.000519( 2) 1 -0.004976( 23) 4 C 3 0.001223( 3) 2 0.001576( 24) 1 0.007829( 44) 0 5 C 4 0.000747( 4) 3 0.004095( 25) 2 0.003490( 45) 0 6 C 1 -0.001186( 5) 2 0.000928( 26) 3 0.002293( 46) 0 7 C 6 -0.001164( 6) 1 -0.004815( 27) 2 -0.006437( 47) 0 8 H 7 0.000143( 7) 6 -0.000422( 28) 1 -0.000147( 48) 0 9 H 7 -0.000077( 8) 6 -0.000036( 29) 1 -0.000742( 49) 0 10 H 7 -0.000130( 9) 6 0.000085( 30) 1 -0.000023( 50) 0 11 H 6 0.001020( 10) 1 0.002294( 31) 2 0.001278( 51) 0 12 O 5 0.003965( 11) 6 -0.003216( 32) 1 -0.000961( 52) 0 13 H 12 0.000051( 12) 5 0.000067( 33) 6 -0.000211( 53) 0 14 H 12 0.000103( 13) 5 0.001222( 34) 6 0.000291( 54) 0 15 H 5 -0.000272( 14) 6 -0.000011( 35) 1 -0.000819( 55) 0 16 H 4 -0.000066( 15) 3 -0.000271( 36) 2 0.000993( 56) 0 17 H 4 -0.000036( 16) 3 -0.000165( 37) 2 0.000739( 57) 0 18 H 3 0.000074( 17) 2 -0.000369( 38) 1 0.000239( 58) 0 19 H 3 -0.000097( 18) 2 0.000044( 39) 1 0.000393( 59) 0 20 H 2 0.000010( 19) 1 -0.000265( 40) 6 -0.000166( 60) 0 21 H 2 -0.000022( 20) 1 -0.000007( 41) 6 -0.000256( 61) 0 22 H 1 0.000091( 21) 2 -0.000081( 42) 3 -0.000243( 62) 0 23 H 1 -0.000053( 22) 2 0.000422( 43) 3 -0.000393( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007828533 RMS 0.001943269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.97D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.31D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.38D-08 Maximum DWI energy std dev = 0.000000035 at pt 32 Maximum DWI gradient std dev = 0.005861727 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07088 NET REACTION COORDINATE UP TO THIS POINT = 2.19683 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519612 -0.583328 -0.186259 2 6 0 -1.520830 -0.586681 1.345564 3 6 0 -0.093793 -0.603070 1.895572 4 6 0 0.702438 0.621011 1.430186 5 6 0 0.372401 1.062403 -0.002302 6 6 0 -0.563519 0.338167 -0.817198 7 6 0 -0.638351 0.617360 -2.260776 8 1 0 -0.300666 -0.288947 -2.782585 9 1 0 -1.670394 0.779857 -2.577667 10 1 0 0.002653 1.442840 -2.561552 11 1 0 -0.338311 1.938871 0.056400 12 8 0 2.492425 -0.629298 -1.052078 13 1 0 3.330000 -0.686265 -0.576130 14 1 0 2.316898 -1.534244 -1.338271 15 1 0 1.208295 1.465101 -0.569184 16 1 0 0.516167 1.466120 2.095462 17 1 0 1.772060 0.417102 1.476454 18 1 0 0.405490 -1.516200 1.557085 19 1 0 -0.109531 -0.637325 2.985842 20 1 0 -2.055563 0.297125 1.706185 21 1 0 -2.079628 -1.456996 1.690982 22 1 0 -1.208030 -1.571580 -0.571372 23 1 0 -2.513402 -0.437576 -0.620490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531828 0.000000 3 C 2.523365 1.529449 0.000000 4 C 3.000139 2.531521 1.532626 0.000000 5 C 2.514356 2.849657 2.567696 1.534853 0.000000 6 C 1.470153 2.539552 2.909586 2.594876 1.436843 7 C 2.553800 3.903098 4.365916 3.926949 2.514038 8 H 2.883297 4.314981 4.693253 4.425120 3.163722 9 H 2.756780 4.157107 4.940448 4.660306 3.299295 10 H 3.473422 4.658917 4.905202 4.135103 2.613657 11 H 2.795683 3.072248 3.147032 2.169609 1.129936 12 O 4.104656 4.675117 3.921460 3.305898 2.908329 13 H 4.866347 5.218560 4.223575 3.555047 3.483462 14 H 4.117060 4.777971 4.139596 3.862119 3.508340 15 H 3.432808 3.914612 3.470992 2.228421 1.087308 16 H 3.681153 2.987590 2.166462 1.091558 2.141092 17 H 3.821071 3.444973 2.167445 1.089867 2.135925 18 H 2.759623 2.149292 1.094378 2.161470 3.013632 19 H 3.471811 2.164449 1.090921 2.159344 3.471360 20 H 2.154944 1.094120 2.166740 2.790635 3.065875 21 H 2.144983 1.090421 2.171310 3.482244 3.902183 22 H 1.105457 2.177731 2.874952 3.530379 3.124015 23 H 1.094266 2.207442 3.494634 3.958220 3.310582 6 7 8 9 10 6 C 0.000000 7 C 1.472232 0.000000 8 H 2.079691 1.098959 0.000000 9 H 2.125915 1.091760 1.749426 0.000000 10 H 2.140940 1.087552 1.771989 1.799693 0.000000 11 H 1.837429 2.684346 3.608937 3.171130 2.686256 12 O 3.214024 3.580065 3.303309 4.652119 3.573686 13 H 4.033244 4.503918 4.267088 5.582079 4.421111 14 H 3.474801 3.770134 3.238587 4.773852 3.964237 15 H 2.114430 2.643908 3.201998 3.576369 2.328862 16 H 3.304783 4.585860 5.248126 5.204819 4.685298 17 H 3.274446 4.451637 4.788957 5.330852 4.526415 18 H 3.164629 4.496415 4.564816 5.165012 5.087373 19 H 3.952315 5.420413 5.782097 5.949565 5.925643 20 H 2.931781 4.224668 4.855121 4.328137 4.874678 21 H 3.436883 4.690056 4.953974 4.836564 5.552386 22 H 2.030507 2.823133 2.712549 3.125421 3.809632 23 H 2.107728 2.705411 3.097249 2.454251 3.692455 11 12 13 14 15 11 H 0.000000 12 O 3.979608 0.000000 13 H 4.554990 0.965040 0.000000 14 H 4.588874 0.965217 1.525222 0.000000 15 H 1.734302 2.503734 3.021598 3.288854 0.000000 16 H 2.260841 4.266542 4.437096 4.902585 2.753068 17 H 2.964119 2.829727 2.803158 3.468036 2.366594 18 H 3.839637 3.456823 3.713779 3.469423 3.748823 19 H 3.907781 4.803648 4.951808 5.038846 4.335327 20 H 2.892417 5.399117 5.931298 5.633918 4.146594 21 H 4.151621 5.395659 5.915902 5.339643 4.945446 22 H 3.670664 3.848681 4.623583 3.607582 3.880729 23 H 3.291914 5.028055 5.848860 5.004967 4.180172 16 17 18 19 20 16 H 0.000000 17 H 1.749536 0.000000 18 H 3.032546 2.368897 0.000000 19 H 2.368281 2.632575 1.754711 0.000000 20 H 2.851646 3.836387 3.060582 2.509534 0.000000 21 H 3.930186 4.288796 2.489427 2.495958 1.754352 22 H 4.394597 4.126667 2.671487 3.838398 3.065555 23 H 4.492076 4.846940 3.798051 4.338677 2.482502 21 22 23 21 H 0.000000 22 H 2.427150 0.000000 23 H 2.563256 1.729847 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0310000 1.6109210 1.1448893 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.8187318570 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.07D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000364 -0.000148 -0.000112 Rot= 1.000000 -0.000014 -0.000002 0.000034 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8127948. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 280. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1581 289. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 280. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-13 for 1484 1468. Error on total polarization charges = 0.01050 SCF Done: E(RB3LYP) = -350.918194171 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10159113D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000699689 -0.000666270 -0.000191751 2 6 -0.000344402 0.000201883 -0.000509963 3 6 -0.000167852 -0.000763652 -0.001065514 4 6 -0.000017928 -0.000048678 0.000311269 5 6 -0.002807792 0.005503134 0.001701219 6 6 -0.001293102 0.001325653 0.000959096 7 6 0.000436382 -0.001923228 0.000660910 8 1 0.000162908 -0.000182497 0.000174409 9 1 0.000026022 -0.000387248 -0.000034203 10 1 -0.000087303 -0.000098283 -0.000019306 11 1 0.000732980 0.000997722 0.000233099 12 8 0.001588458 -0.002769363 -0.001270603 13 1 0.000094803 0.000078361 -0.000056267 14 1 0.000562414 -0.000121318 -0.000377490 15 1 0.000012773 -0.000409218 0.000001337 16 1 0.000265355 -0.000207817 0.000323561 17 1 -0.000035816 -0.000187954 -0.000290868 18 1 -0.000064600 -0.000047567 -0.000205466 19 1 0.000028013 -0.000192462 -0.000094682 20 1 0.000039817 0.000075156 -0.000101069 21 1 -0.000094919 0.000075059 -0.000007797 22 1 0.000178365 -0.000030669 0.000010475 23 1 0.000085735 -0.000220741 -0.000150395 ------------------------------------------------------------------- Cartesian Forces: Max 0.005503134 RMS 0.000991745 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.002098( 1) 3 C 2 -0.000457( 2) 1 -0.004882( 23) 4 C 3 0.001084( 3) 2 0.001801( 24) 1 0.005208( 44) 0 5 C 4 0.000750( 4) 3 0.003481( 25) 2 0.001990( 45) 0 6 C 1 -0.001075( 5) 2 0.000019( 26) 3 0.000829( 46) 0 7 C 6 -0.001124( 6) 1 -0.004430( 27) 2 -0.006363( 47) 0 8 H 7 0.000131( 7) 6 -0.000523( 28) 1 -0.000183( 48) 0 9 H 7 -0.000079( 8) 6 0.000024( 29) 1 -0.000734( 49) 0 10 H 7 -0.000119( 9) 6 0.000120( 30) 1 -0.000003( 50) 0 11 H 6 0.000835( 10) 1 0.001889( 31) 2 0.001039( 51) 0 12 O 5 0.003877( 11) 6 -0.003307( 32) 1 -0.000922( 52) 0 13 H 12 0.000043( 12) 5 0.000055( 33) 6 -0.000201( 53) 0 14 H 12 0.000071( 13) 5 0.001205( 34) 6 0.000293( 54) 0 15 H 5 -0.000262( 14) 6 -0.000019( 35) 1 -0.000572( 55) 0 16 H 4 -0.000065( 15) 3 -0.000243( 36) 2 0.000860( 56) 0 17 H 4 -0.000049( 16) 3 -0.000119( 37) 2 0.000649( 57) 0 18 H 3 0.000068( 17) 2 -0.000345( 38) 1 0.000248( 58) 0 19 H 3 -0.000096( 18) 2 0.000056( 39) 1 0.000370( 59) 0 20 H 2 0.000007( 19) 1 -0.000227( 40) 6 -0.000143( 60) 0 21 H 2 -0.000015( 20) 1 -0.000006( 41) 6 -0.000234( 61) 0 22 H 1 0.000078( 21) 2 -0.000084( 42) 3 -0.000307( 62) 0 23 H 1 -0.000056( 22) 2 0.000378( 43) 3 -0.000394( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006363174 RMS 0.001676227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.83D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.22D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.42D-08 Maximum DWI energy std dev = 0.000000063 at pt 35 Maximum DWI gradient std dev = 0.011949758 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07088 NET REACTION COORDINATE UP TO THIS POINT = 2.26771 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518834 -0.584020 -0.186436 2 6 0 -1.521230 -0.586487 1.345021 3 6 0 -0.093987 -0.603912 1.894364 4 6 0 0.702351 0.620992 1.430503 5 6 0 0.369342 1.068293 -0.000415 6 6 0 -0.564966 0.339786 -0.816081 7 6 0 -0.637852 0.615256 -2.260021 8 1 0 -0.298272 -0.291511 -2.779917 9 1 0 -1.670036 0.774606 -2.578341 10 1 0 0.001541 1.441534 -2.561939 11 1 0 -0.329737 1.951874 0.059485 12 8 0 2.493773 -0.631635 -1.053164 13 1 0 3.331348 -0.685193 -0.576811 14 1 0 2.324441 -1.536410 -1.343610 15 1 0 1.208947 1.460653 -0.569510 16 1 0 0.519447 1.463627 2.099734 17 1 0 1.771683 0.414739 1.472722 18 1 0 0.404671 -1.516798 1.554291 19 1 0 -0.109111 -0.639883 2.984583 20 1 0 -2.055093 0.298099 1.704915 21 1 0 -2.080881 -1.456065 1.690885 22 1 0 -1.205372 -1.571885 -0.571233 23 1 0 -2.512326 -0.440600 -0.622425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531461 0.000000 3 C 2.521966 1.529413 0.000000 4 C 3.000034 2.531724 1.532876 0.000000 5 C 2.515940 2.850046 2.569267 1.535741 0.000000 6 C 1.469603 2.538265 2.908419 2.594669 1.438390 7 C 2.552282 3.901394 4.363608 3.926340 2.515055 8 H 2.881228 4.312511 4.689160 4.422843 3.165502 9 H 2.754983 4.155416 4.938555 4.660756 3.300154 10 H 3.472380 4.657901 4.904244 4.135700 2.614573 11 H 2.811616 3.084726 3.155059 2.171668 1.128279 12 O 4.105422 4.676920 3.922396 3.308605 2.917403 13 H 4.866917 5.220220 4.224480 3.556269 3.490046 14 H 4.125150 4.787513 4.147629 3.870563 3.522934 15 H 3.430483 3.912809 3.468535 2.227492 1.087543 16 H 3.684294 2.989469 2.166378 1.091494 2.142299 17 H 3.818091 3.444131 2.167061 1.089859 2.136311 18 H 2.756823 2.149039 1.094382 2.161962 3.016795 19 H 3.470706 2.164508 1.090917 2.159500 3.472319 20 H 2.154743 1.094086 2.166898 2.789813 3.062554 21 H 2.144923 1.090411 2.171478 3.482577 3.903393 22 H 1.105533 2.177798 2.872510 3.529173 3.126676 23 H 1.094387 2.207804 3.494175 3.959247 3.311747 6 7 8 9 10 6 C 0.000000 7 C 1.471787 0.000000 8 H 2.079978 1.099015 0.000000 9 H 2.125043 1.091844 1.748993 0.000000 10 H 2.140747 1.087526 1.772243 1.799787 0.000000 11 H 1.849534 2.694734 3.618835 3.184413 2.691107 12 O 3.218035 3.580268 3.300435 4.651987 3.575703 13 H 4.035975 4.503211 4.264129 5.581306 4.421686 14 H 3.485265 3.774210 3.239039 4.777154 3.968418 15 H 2.112796 2.642572 3.198075 3.576955 2.329800 16 H 3.307711 4.589830 5.249778 5.210851 4.690406 17 H 3.271722 4.447408 4.782095 5.327855 4.523958 18 H 3.163189 4.492381 4.558597 5.160774 5.085036 19 H 3.951279 5.418562 5.778114 5.948394 5.925238 20 H 2.928760 4.222544 4.852605 4.326847 4.872703 21 H 3.436271 4.688535 4.951964 4.834354 5.551493 22 H 2.030900 2.820934 2.709331 3.122565 3.807919 23 H 2.106826 2.703739 3.095002 2.451894 3.691026 11 12 13 14 15 11 H 0.000000 12 O 3.985563 0.000000 13 H 4.556592 0.965045 0.000000 14 H 4.602332 0.965220 1.525258 0.000000 15 H 1.733344 2.502473 3.018161 3.290280 0.000000 16 H 2.263209 4.269526 4.437128 4.910687 2.756861 17 H 2.962429 2.827792 2.800534 3.470482 2.362481 18 H 3.847789 3.456396 3.714646 3.476166 3.744676 19 H 3.914342 4.804006 4.952003 5.045711 4.333717 20 H 2.901596 5.400332 5.931853 5.642628 4.144695 21 H 4.164374 5.397865 5.918522 5.349905 4.943642 22 H 3.685297 3.847077 4.622562 3.613503 3.876238 23 H 3.309475 5.028226 5.848968 5.011510 4.179167 16 17 18 19 20 16 H 0.000000 17 H 1.749687 0.000000 18 H 3.032098 2.367743 0.000000 19 H 2.367023 2.633503 1.754619 0.000000 20 H 2.853523 3.835587 3.060552 2.510817 0.000000 21 H 3.931090 4.288327 2.490044 2.495533 1.754409 22 H 4.395839 4.121562 2.667044 3.835915 3.065895 23 H 4.497542 4.844995 3.795414 4.338855 2.484200 21 22 23 21 H 0.000000 22 H 2.428396 0.000000 23 H 2.562951 1.729323 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0292938 1.6093847 1.1449449 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.7303260101 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.07D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000364 -0.000161 -0.000120 Rot= 1.000000 -0.000010 0.000002 0.000021 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8108208. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 286. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1640 9. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 286. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-14 for 1497 1466. Error on total polarization charges = 0.01050 SCF Done: E(RB3LYP) = -350.918386723 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10339533D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000654283 -0.000555528 -0.000124213 2 6 -0.000351798 0.000140643 -0.000434806 3 6 -0.000169122 -0.000699464 -0.001025953 4 6 -0.000115282 0.000026970 0.000258020 5 6 -0.002456076 0.004845492 0.001537181 6 6 -0.001232802 0.001500543 0.000975682 7 6 0.000428734 -0.001740713 0.000636560 8 1 0.000181965 -0.000179232 0.000212857 9 1 0.000036484 -0.000378928 -0.000056979 10 1 -0.000078434 -0.000095281 -0.000033582 11 1 0.000567590 0.000828731 0.000201199 12 8 0.001525305 -0.002730979 -0.001261764 13 1 0.000084510 0.000077276 -0.000053120 14 1 0.000555786 -0.000098649 -0.000369005 15 1 -0.000014244 -0.000291573 0.000011016 16 1 0.000220473 -0.000179693 0.000278970 17 1 -0.000040668 -0.000149796 -0.000255123 18 1 -0.000055702 -0.000037191 -0.000200059 19 1 0.000033232 -0.000179941 -0.000091686 20 1 0.000031961 0.000062763 -0.000082959 21 1 -0.000086326 0.000061731 -0.000007080 22 1 0.000200717 -0.000009792 0.000015352 23 1 0.000079414 -0.000217388 -0.000130508 ------------------------------------------------------------------- Cartesian Forces: Max 0.004845492 RMS 0.000906325 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.002172( 1) 3 C 2 -0.000391( 2) 1 -0.004746( 23) 4 C 3 0.000930( 3) 2 0.001948( 24) 1 0.002708( 44) 0 5 C 4 0.000760( 4) 3 0.002822( 25) 2 0.000587( 45) 0 6 C 1 -0.000972( 5) 2 -0.000810( 26) 3 -0.000456( 46) 0 7 C 6 -0.001077( 6) 1 -0.003983( 27) 2 -0.006187( 47) 0 8 H 7 0.000118( 7) 6 -0.000597( 28) 1 -0.000222( 48) 0 9 H 7 -0.000080( 8) 6 0.000077( 29) 1 -0.000721( 49) 0 10 H 7 -0.000108( 9) 6 0.000142( 30) 1 0.000009( 50) 0 11 H 6 0.000705( 10) 1 0.001491( 31) 2 0.000814( 51) 0 12 O 5 0.003777( 11) 6 -0.003384( 32) 1 -0.000875( 52) 0 13 H 12 0.000036( 12) 5 0.000045( 33) 6 -0.000191( 53) 0 14 H 12 0.000050( 13) 5 0.001182( 34) 6 0.000294( 54) 0 15 H 5 -0.000206( 14) 6 -0.000023( 35) 1 -0.000377( 55) 0 16 H 4 -0.000055( 15) 3 -0.000221( 36) 2 0.000730( 56) 0 17 H 4 -0.000054( 16) 3 -0.000080( 37) 2 0.000556( 57) 0 18 H 3 0.000062( 17) 2 -0.000318( 38) 1 0.000254( 58) 0 19 H 3 -0.000093( 18) 2 0.000067( 39) 1 0.000346( 59) 0 20 H 2 0.000007( 19) 1 -0.000187( 40) 6 -0.000117( 60) 0 21 H 2 -0.000009( 20) 1 -0.000009( 41) 6 -0.000206( 61) 0 22 H 1 0.000065( 21) 2 -0.000084( 42) 3 -0.000362( 62) 0 23 H 1 -0.000057( 22) 2 0.000334( 43) 3 -0.000390( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006186748 RMS 0.001488879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.71D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.14D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.34D-08 Maximum DWI energy std dev = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.011690673 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07088 NET REACTION COORDINATE UP TO THIS POINT = 2.33859 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518031 -0.584642 -0.186552 2 6 0 -1.521678 -0.586343 1.344514 3 6 0 -0.094199 -0.604761 1.893079 4 6 0 0.702140 0.621062 1.430797 5 6 0 0.366363 1.074057 0.001473 6 6 0 -0.566487 0.341752 -0.814842 7 6 0 -0.637305 0.613152 -2.259216 8 1 0 -0.295320 -0.294285 -2.776489 9 1 0 -1.669529 0.768908 -2.579413 10 1 0 0.000425 1.440171 -2.562530 11 1 0 -0.322473 1.963784 0.062490 12 8 0 2.495211 -0.634182 -1.054359 13 1 0 3.332734 -0.684022 -0.577502 14 1 0 2.332668 -1.538695 -1.349479 15 1 0 1.209102 1.457303 -0.569611 16 1 0 0.522423 1.461266 2.103840 17 1 0 1.771197 0.412678 1.469116 18 1 0 0.403897 -1.517310 1.551275 19 1 0 -0.108572 -0.642538 2.983242 20 1 0 -2.054686 0.298975 1.703781 21 1 0 -2.082129 -1.455235 1.690774 22 1 0 -1.202148 -1.571939 -0.571003 23 1 0 -2.511243 -0.443879 -0.624304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531071 0.000000 3 C 2.520430 1.529366 0.000000 4 C 2.999783 2.531924 1.533135 0.000000 5 C 2.517453 2.850506 2.570743 1.536528 0.000000 6 C 1.469146 2.537040 2.907195 2.594287 1.439739 7 C 2.550750 3.899714 4.361173 3.925605 2.516048 8 H 2.878733 4.309515 4.684198 4.419734 3.166585 9 H 2.753331 4.154005 4.936781 4.661379 3.301354 10 H 3.471433 4.657096 4.903382 4.136424 2.615733 11 H 2.825925 3.095937 3.162371 2.173706 1.126868 12 O 4.106294 4.678918 3.923430 3.311608 2.926577 13 H 4.867508 5.221973 4.225390 3.557603 3.496486 14 H 4.134066 4.797974 4.156453 3.879833 3.538064 15 H 3.428342 3.911205 3.466345 2.226644 1.087761 16 H 3.687151 2.991258 2.166359 1.091433 2.143416 17 H 3.815088 3.443340 2.166709 1.089851 2.136576 18 H 2.753856 2.148789 1.094384 2.162429 3.019682 19 H 3.469513 2.164592 1.090912 2.159635 3.473213 20 H 2.154561 1.094055 2.167044 2.788968 3.059424 21 H 2.144876 1.090402 2.171658 3.482923 3.904634 22 H 1.105596 2.177775 2.869614 3.527431 3.128778 23 H 1.094491 2.208116 3.493594 3.960223 3.313056 6 7 8 9 10 6 C 0.000000 7 C 1.471356 0.000000 8 H 2.079936 1.099076 0.000000 9 H 2.124352 1.091912 1.748619 0.000000 10 H 2.140636 1.087502 1.772451 1.799896 0.000000 11 H 1.860173 2.704376 3.627592 3.197177 2.696139 12 O 3.222391 3.580528 3.296714 4.651828 3.577914 13 H 4.038869 4.502448 4.260307 5.580438 4.422308 14 H 3.496715 3.778731 3.239018 4.780727 3.972970 15 H 2.111234 2.641321 3.194004 3.577668 2.330862 16 H 3.310248 4.593531 5.250550 5.216978 4.695522 17 H 3.268984 4.443145 4.774459 5.325042 4.521675 18 H 3.161688 4.488075 4.551290 5.156401 5.082605 19 H 3.950185 5.416612 5.773271 5.947427 5.924959 20 H 2.925752 4.220547 4.849757 4.326075 4.871059 21 H 3.435761 4.687021 4.949438 4.832344 5.550766 22 H 2.031191 2.818463 2.705348 3.119570 3.805938 23 H 2.106086 2.702202 3.092668 2.449854 3.689830 11 12 13 14 15 11 H 0.000000 12 O 3.992007 0.000000 13 H 4.558619 0.965050 0.000000 14 H 4.616361 0.965225 1.525301 0.000000 15 H 1.732569 2.502672 3.015817 3.293417 0.000000 16 H 2.265719 4.272823 4.437308 4.919569 2.760233 17 H 2.961077 2.826312 2.798177 3.473842 2.358729 18 H 3.855141 3.455841 3.715393 3.483531 3.740968 19 H 3.920390 4.804371 4.952091 5.053238 4.332247 20 H 2.909636 5.401821 5.932522 5.652282 4.142746 21 H 4.175810 5.400178 5.921198 5.361020 4.942108 22 H 3.698173 3.844930 4.620995 3.619676 3.871749 23 H 3.325544 5.028493 5.849096 5.018762 4.178331 16 17 18 19 20 16 H 0.000000 17 H 1.749813 0.000000 18 H 3.031714 2.366667 0.000000 19 H 2.365903 2.634310 1.754531 0.000000 20 H 2.855251 3.834758 3.060520 2.512136 0.000000 21 H 3.931958 4.287931 2.490711 2.495171 1.754473 22 H 4.396506 4.116014 2.662035 3.833061 3.066232 23 H 4.502829 4.843076 3.792551 4.338972 2.486011 21 22 23 21 H 0.000000 22 H 2.429737 0.000000 23 H 2.562531 1.728898 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0276489 1.6077486 1.1449935 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.6455407829 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.09D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000363 -0.000168 -0.000125 Rot= 1.000000 -0.000006 0.000005 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8058963. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1626 285. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 297. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-14 for 1479 1462. Error on total polarization charges = 0.01049 SCF Done: E(RB3LYP) = -350.918559637 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10494551D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000595764 -0.000431849 -0.000066018 2 6 -0.000347659 0.000088244 -0.000358749 3 6 -0.000160316 -0.000628929 -0.000971151 4 6 -0.000196988 0.000095404 0.000220172 5 6 -0.002159583 0.004231347 0.001384524 6 6 -0.001150378 0.001572027 0.000950046 7 6 0.000419134 -0.001553607 0.000603111 8 1 0.000199026 -0.000167331 0.000238164 9 1 0.000046267 -0.000368971 -0.000074393 10 1 -0.000071786 -0.000087726 -0.000040999 11 1 0.000422415 0.000681644 0.000181893 12 8 0.001457791 -0.002684241 -0.001249887 13 1 0.000073996 0.000075288 -0.000050852 14 1 0.000546379 -0.000073206 -0.000357563 15 1 -0.000033014 -0.000184036 0.000016987 16 1 0.000176624 -0.000152512 0.000238992 17 1 -0.000042920 -0.000113943 -0.000218873 18 1 -0.000046805 -0.000027038 -0.000192691 19 1 0.000037506 -0.000167175 -0.000087540 20 1 0.000023433 0.000049995 -0.000064875 21 1 -0.000075882 0.000047786 -0.000007778 22 1 0.000213874 0.000009029 0.000020016 23 1 0.000073122 -0.000210200 -0.000112537 ------------------------------------------------------------------- Cartesian Forces: Max 0.004231347 RMS 0.000826258 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.002194( 1) 3 C 2 -0.000331( 2) 1 -0.004578( 23) 4 C 3 0.000772( 3) 2 0.001984( 24) 1 0.000492( 44) 0 5 C 4 0.000772( 4) 3 0.002166( 25) 2 -0.000630( 45) 0 6 C 1 -0.000874( 5) 2 -0.001536( 26) 3 -0.001504( 46) 0 7 C 6 -0.001017( 6) 1 -0.003491( 27) 2 -0.005931( 47) 0 8 H 7 0.000103( 7) 6 -0.000639( 28) 1 -0.000263( 48) 0 9 H 7 -0.000082( 8) 6 0.000119( 29) 1 -0.000704( 49) 0 10 H 7 -0.000096( 9) 6 0.000150( 30) 1 0.000011( 50) 0 11 H 6 0.000596( 10) 1 0.001132( 31) 2 0.000630( 51) 0 12 O 5 0.003664( 11) 6 -0.003455( 32) 1 -0.000821( 52) 0 13 H 12 0.000028( 12) 5 0.000037( 33) 6 -0.000180( 53) 0 14 H 12 0.000025( 13) 5 0.001152( 34) 6 0.000293( 54) 0 15 H 5 -0.000149( 14) 6 -0.000025( 35) 1 -0.000207( 55) 0 16 H 4 -0.000043( 15) 3 -0.000204( 36) 2 0.000608( 56) 0 17 H 4 -0.000056( 16) 3 -0.000044( 37) 2 0.000465( 57) 0 18 H 3 0.000055( 17) 2 -0.000290( 38) 1 0.000257( 58) 0 19 H 3 -0.000089( 18) 2 0.000076( 39) 1 0.000321( 59) 0 20 H 2 0.000007( 19) 1 -0.000147( 40) 6 -0.000090( 60) 0 21 H 2 -0.000003( 20) 1 -0.000015( 41) 6 -0.000175( 61) 0 22 H 1 0.000050( 21) 2 -0.000083( 42) 3 -0.000398( 62) 0 23 H 1 -0.000057( 22) 2 0.000294( 43) 3 -0.000378( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005931481 RMS 0.001392209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.81D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.20D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.07D-08 Maximum DWI energy std dev = 0.000000031 at pt 35 Maximum DWI gradient std dev = 0.012349636 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07088 NET REACTION COORDINATE UP TO THIS POINT = 2.40947 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517226 -0.585158 -0.186604 2 6 0 -1.522164 -0.586249 1.344056 3 6 0 -0.094417 -0.605603 1.891739 4 6 0 0.701801 0.621233 1.431083 5 6 0 0.363450 1.079651 0.003354 6 6 0 -0.568050 0.343987 -0.813521 7 6 0 -0.636707 0.611079 -2.258373 8 1 0 -0.291747 -0.297158 -2.772404 9 1 0 -1.668871 0.762764 -2.580875 10 1 0 -0.000724 1.438835 -2.563254 11 1 0 -0.316579 1.974542 0.065529 12 8 0 2.496736 -0.636940 -1.055671 13 1 0 3.334149 -0.682763 -0.578207 14 1 0 2.341568 -1.541080 -1.355879 15 1 0 1.208751 1.455144 -0.569475 16 1 0 0.525019 1.459067 2.107753 17 1 0 1.770610 0.410975 1.465711 18 1 0 0.403189 -1.517718 1.548063 19 1 0 -0.107909 -0.645274 2.981839 20 1 0 -2.054368 0.299720 1.702823 21 1 0 -2.083328 -1.454545 1.690630 22 1 0 -1.198432 -1.571730 -0.570674 23 1 0 -2.510170 -0.447358 -0.626115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530668 0.000000 3 C 2.518791 1.529311 0.000000 4 C 2.999395 2.532115 1.533393 0.000000 5 C 2.518852 2.851008 2.572104 1.537218 0.000000 6 C 1.468765 2.535904 2.905939 2.593768 1.440895 7 C 2.549221 3.898092 4.358649 3.924767 2.516999 8 H 2.875952 4.306128 4.678493 4.415867 3.166973 9 H 2.751804 4.152883 4.935140 4.662180 3.302875 10 H 3.470561 4.656481 4.902598 4.137238 2.617081 11 H 2.838519 3.105756 3.168840 2.175611 1.125670 12 O 4.107292 4.681112 3.924573 3.314926 2.935835 13 H 4.868132 5.223809 4.226304 3.559059 3.502766 14 H 4.143825 4.809342 4.166073 3.889934 3.553688 15 H 3.426423 3.909832 3.464462 2.225902 1.087963 16 H 3.689674 2.992909 2.166385 1.091375 2.144425 17 H 3.812124 3.442618 2.166392 1.089844 2.136754 18 H 2.750768 2.148542 1.094385 2.162861 3.022257 19 H 3.468258 2.164702 1.090905 2.159749 3.474035 20 H 2.154406 1.094028 2.167189 2.788133 3.056523 21 H 2.144834 1.090393 2.171846 3.483269 3.905864 22 H 1.105651 2.177651 2.866309 3.525196 3.130305 23 H 1.094576 2.208398 3.492920 3.961150 3.314465 6 7 8 9 10 6 C 0.000000 7 C 1.470935 0.000000 8 H 2.079574 1.099144 0.000000 9 H 2.123846 1.091961 1.748310 0.000000 10 H 2.140588 1.087478 1.772600 1.800028 0.000000 11 H 1.869406 2.713307 3.635258 3.209448 2.701341 12 O 3.227036 3.580853 3.292151 4.651634 3.580356 13 H 4.041873 4.501631 4.255621 5.579466 4.423004 14 H 3.509060 3.783703 3.238554 4.784552 3.977937 15 H 2.109799 2.640178 3.189820 3.578523 2.332005 16 H 3.312408 4.596929 5.250463 5.223143 4.700545 17 H 3.266300 4.438921 4.766171 5.322466 4.519588 18 H 3.160115 4.483538 4.543031 5.151908 5.080087 19 H 3.949066 5.414598 5.767693 5.946676 5.924783 20 H 2.922857 4.218742 4.846726 4.325863 4.869749 21 H 3.435340 4.685525 4.946511 4.830527 5.550173 22 H 2.031337 2.815763 2.700782 3.116422 3.803733 23 H 2.105511 2.700818 3.090390 2.448114 3.688841 11 12 13 14 15 11 H 0.000000 12 O 3.998958 0.000000 13 H 4.561083 0.965056 0.000000 14 H 4.630955 0.965231 1.525352 0.000000 15 H 1.731946 2.504417 3.014637 3.298342 0.000000 16 H 2.268190 4.276466 4.437682 4.929248 2.763161 17 H 2.960002 2.825376 2.796160 3.478201 2.355410 18 H 3.861587 3.455161 3.716006 3.491524 3.737754 19 H 3.925792 4.804761 4.952079 5.061443 4.330956 20 H 2.916449 5.403626 5.933337 5.662902 4.140809 21 H 4.185809 5.402558 5.923877 5.372933 4.940865 22 H 3.709241 3.842307 4.618940 3.626167 3.867363 23 H 3.340032 5.028872 5.849253 5.026743 4.177690 16 17 18 19 20 16 H 0.000000 17 H 1.749918 0.000000 18 H 3.031393 2.365689 0.000000 19 H 2.364925 2.634984 1.754449 0.000000 20 H 2.856798 3.833936 3.060493 2.513483 0.000000 21 H 3.932759 4.287609 2.491401 2.494879 1.754546 22 H 4.396588 4.110133 2.656530 3.829870 3.066552 23 H 4.507867 4.841234 3.789509 4.339051 2.487938 21 22 23 21 H 0.000000 22 H 2.431104 0.000000 23 H 2.562017 1.728566 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0260699 1.6060086 1.1450256 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.5640181889 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.11D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000358 -0.000170 -0.000126 Rot= 1.000000 -0.000004 0.000009 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8098347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1608. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1435 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-14 for 1496 1465. Error on total polarization charges = 0.01049 SCF Done: E(RB3LYP) = -350.918715153 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10625044D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.69D-01 1.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 7.19D-03 1.25D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.43D-05 1.30D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.18D-07 5.11D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.73D-10 1.43D-06. 36 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.47D-13 5.99D-08. 4 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.33D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 370 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527727 -0.000307929 -0.000017983 2 6 -0.000333216 0.000045257 -0.000285529 3 6 -0.000143307 -0.000555154 -0.000903074 4 6 -0.000262304 0.000155369 0.000197195 5 6 -0.001913337 0.003670545 0.001245942 6 6 -0.001053923 0.001559947 0.000893081 7 6 0.000410245 -0.001368778 0.000559585 8 1 0.000214384 -0.000147614 0.000250554 9 1 0.000055454 -0.000357906 -0.000086448 10 1 -0.000067977 -0.000075699 -0.000042377 11 1 0.000297665 0.000557751 0.000171201 12 8 0.001385310 -0.002629236 -0.001235383 13 1 0.000063508 0.000072244 -0.000049299 14 1 0.000534470 -0.000045355 -0.000343348 15 1 -0.000044345 -0.000091049 0.000020397 16 1 0.000135671 -0.000126970 0.000204171 17 1 -0.000043064 -0.000081346 -0.000183807 18 1 -0.000038224 -0.000017412 -0.000183337 19 1 0.000040661 -0.000154286 -0.000082347 20 1 0.000015195 0.000037568 -0.000047675 21 1 -0.000064392 0.000034150 -0.000009122 22 1 0.000217060 0.000024634 0.000023828 23 1 0.000066739 -0.000198729 -0.000096225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670545 RMS 0.000752008 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.002168( 1) 3 C 2 -0.000273( 2) 1 -0.004370( 23) 4 C 3 0.000616( 3) 2 0.001939( 24) 1 -0.001428( 44) 0 5 C 4 0.000785( 4) 3 0.001530( 25) 2 -0.001662( 45) 0 6 C 1 -0.000776( 5) 2 -0.002155( 26) 3 -0.002341( 46) 0 7 C 6 -0.000944( 6) 1 -0.002969( 27) 2 -0.005619( 47) 0 8 H 7 0.000086( 7) 6 -0.000650( 28) 1 -0.000305( 48) 0 9 H 7 -0.000085( 8) 6 0.000150( 29) 1 -0.000684( 49) 0 10 H 7 -0.000084( 9) 6 0.000146( 30) 1 0.000002( 50) 0 11 H 6 0.000507( 10) 1 0.000818( 31) 2 0.000479( 51) 0 12 O 5 0.003537( 11) 6 -0.003520( 32) 1 -0.000761( 52) 0 13 H 12 0.000021( 12) 5 0.000031( 33) 6 -0.000169( 53) 0 14 H 12 -0.000001( 13) 5 0.001116( 34) 6 0.000291( 54) 0 15 H 5 -0.000096( 14) 6 -0.000023( 35) 1 -0.000066( 55) 0 16 H 4 -0.000031( 15) 3 -0.000191( 36) 2 0.000497( 56) 0 17 H 4 -0.000055( 16) 3 -0.000012( 37) 2 0.000378( 57) 0 18 H 3 0.000049( 17) 2 -0.000260( 38) 1 0.000256( 58) 0 19 H 3 -0.000083( 18) 2 0.000082( 39) 1 0.000297( 59) 0 20 H 2 0.000007( 19) 1 -0.000110( 40) 6 -0.000064( 60) 0 21 H 2 0.000002( 20) 1 -0.000021( 41) 6 -0.000142( 61) 0 22 H 1 0.000036( 21) 2 -0.000081( 42) 3 -0.000413( 62) 0 23 H 1 -0.000055( 22) 2 0.000257( 43) 3 -0.000358( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005618583 RMS 0.001368046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.86D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.24D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.84D-08 Maximum DWI energy std dev = 0.000000021 at pt 32 Maximum DWI gradient std dev = 0.010803495 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07088 NET REACTION COORDINATE UP TO THIS POINT = 2.48034 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516444 -0.585543 -0.186593 2 6 0 -1.522672 -0.586206 1.343659 3 6 0 -0.094626 -0.606418 1.890369 4 6 0 0.701338 0.621512 1.431374 5 6 0 0.360586 1.085039 0.005221 6 6 0 -0.569627 0.346400 -0.812163 7 6 0 -0.636051 0.609070 -2.257510 8 1 0 -0.287485 -0.299969 -2.767794 9 1 0 -1.668045 0.756178 -2.582695 10 1 0 -0.001950 1.437630 -2.564030 11 1 0 -0.312088 1.984138 0.068699 12 8 0 2.498336 -0.639912 -1.057099 13 1 0 3.335563 -0.681410 -0.578932 14 1 0 2.351166 -1.543468 -1.362829 15 1 0 1.207921 1.454212 -0.569106 16 1 0 0.527173 1.457055 2.111448 17 1 0 1.769932 0.409684 1.462571 18 1 0 0.402566 -1.518001 1.544699 19 1 0 -0.107127 -0.648058 2.980396 20 1 0 -2.054158 0.300308 1.702076 21 1 0 -2.084432 -1.454023 1.690442 22 1 0 -1.194353 -1.571256 -0.570248 23 1 0 -2.509120 -0.450946 -0.627838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530265 0.000000 3 C 2.517096 1.529253 0.000000 4 C 2.998892 2.532291 1.533638 0.000000 5 C 2.520095 2.851515 2.573330 1.537817 0.000000 6 C 1.468441 2.534881 2.904680 2.593164 1.441874 7 C 2.547723 3.896563 4.356082 3.923854 2.517893 8 H 2.873063 4.302519 4.672214 4.411339 3.166679 9 H 2.750365 4.152034 4.933621 4.663139 3.304665 10 H 3.469745 4.656022 4.901876 4.138105 2.618550 11 H 2.849370 3.114114 3.174389 2.177307 1.124677 12 O 4.108430 4.683485 3.925830 3.318568 2.945158 13 H 4.868788 5.225694 4.227206 3.560630 3.508856 14 H 4.154462 4.821623 4.176513 3.900852 3.569736 15 H 3.424774 3.908723 3.462924 2.225295 1.088171 16 H 3.691825 2.994375 2.166433 1.091314 2.145306 17 H 3.809263 3.441973 2.166114 1.089834 2.136873 18 H 2.747625 2.148302 1.094382 2.163244 3.024495 19 H 3.466973 2.164833 1.090894 2.159836 3.474773 20 H 2.154284 1.094005 2.167342 2.787330 3.053868 21 H 2.144791 1.090385 2.172034 3.483601 3.907035 22 H 1.105696 2.177421 2.862682 3.522551 3.131278 23 H 1.094633 2.208660 3.492180 3.962015 3.315906 6 7 8 9 10 6 C 0.000000 7 C 1.470522 0.000000 8 H 2.078915 1.099199 0.000000 9 H 2.123494 1.091970 1.748043 0.000000 10 H 2.140579 1.087451 1.772653 1.800167 0.000000 11 H 1.877346 2.721583 3.641901 3.221242 2.706680 12 O 3.231904 3.581246 3.286766 4.651370 3.583079 13 H 4.044911 4.500742 4.250069 5.578335 4.423793 14 H 3.522196 3.789107 3.237698 4.788580 3.983338 15 H 2.108554 2.639167 3.185532 3.579522 2.333192 16 H 3.314216 4.599996 5.249553 5.229264 4.705363 17 H 3.263733 4.434806 4.757368 5.320143 4.517715 18 H 3.158473 4.478833 4.534023 5.147301 5.077504 19 H 3.947956 5.412559 5.761543 5.946119 5.924679 20 H 2.920164 4.217189 4.843677 4.326219 4.868750 21 H 3.434995 4.684067 4.943352 4.828879 5.549678 22 H 2.031308 2.812894 2.695883 3.113081 3.801366 23 H 2.105082 2.699602 3.088344 2.446635 3.688016 11 12 13 14 15 11 H 0.000000 12 O 4.006438 0.000000 13 H 4.563982 0.965047 0.000000 14 H 4.646095 0.965165 1.525345 0.000000 15 H 1.731486 2.507721 3.014604 3.305009 0.000000 16 H 2.270462 4.280473 4.438270 4.939706 2.765646 17 H 2.959153 2.825060 2.794534 3.483607 2.352574 18 H 3.867077 3.454366 3.716473 3.500202 3.735079 19 H 3.930451 4.805192 4.951974 5.070362 4.329879 20 H 2.921988 5.405763 5.934296 5.674507 4.138952 21 H 4.194306 5.404954 5.926495 5.385628 4.939937 22 H 3.718531 3.839320 4.616497 3.633133 3.863208 23 H 3.352872 5.029373 5.849430 5.035493 4.177257 16 17 18 19 20 16 H 0.000000 17 H 1.749994 0.000000 18 H 3.031120 2.364827 0.000000 19 H 2.364087 2.635519 1.754370 0.000000 20 H 2.858133 3.833144 3.060475 2.514842 0.000000 21 H 3.933460 4.287360 2.492086 2.494654 1.754631 22 H 4.396114 4.104079 2.650658 3.826413 3.066835 23 H 4.512565 4.839502 3.786349 4.339099 2.489955 21 22 23 21 H 0.000000 22 H 2.432428 0.000000 23 H 2.561435 1.728301 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0245604 1.6041635 1.1450316 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.4857095865 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.13D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000352 -0.000163 -0.000124 Rot= 1.000000 -0.000004 0.000013 -0.000024 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8127948. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 265. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1633 285. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 265. Iteration 1 A^-1*A deviation from orthogonality is 7.65D-15 for 1503 1467. Error on total polarization charges = 0.01048 SCF Done: E(RB3LYP) = -350.918855375 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10732919D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000456757 -0.000191443 0.000023649 2 6 -0.000309891 0.000011469 -0.000217934 3 6 -0.000120891 -0.000479806 -0.000825412 4 6 -0.000313364 0.000203815 0.000184432 5 6 -0.001702289 0.003181420 0.001113862 6 6 -0.000945627 0.001490403 0.000820372 7 6 0.000410235 -0.001186084 0.000515057 8 1 0.000231903 -0.000132765 0.000246072 9 1 0.000051649 -0.000344692 -0.000098487 10 1 -0.000065800 -0.000056845 -0.000038766 11 1 0.000195678 0.000446645 0.000161952 12 8 0.001308748 -0.002499178 -0.001201731 13 1 0.000065030 0.000069416 -0.000041054 14 1 0.000507512 -0.000084023 -0.000350864 15 1 -0.000062502 -0.000019918 0.000030353 16 1 0.000098336 -0.000100317 0.000178349 17 1 -0.000039492 -0.000053705 -0.000151463 18 1 -0.000029536 -0.000010195 -0.000172884 19 1 0.000042432 -0.000141641 -0.000074392 20 1 0.000007670 0.000025559 -0.000031685 21 1 -0.000052749 0.000021964 -0.000010704 22 1 0.000211438 0.000032362 0.000024827 23 1 0.000054753 -0.000182439 -0.000083548 ------------------------------------------------------------------- Cartesian Forces: Max 0.003181420 RMS 0.000680504 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.002100( 1) 3 C 2 -0.000221( 2) 1 -0.004134( 23) 4 C 3 0.000467( 3) 2 0.001824( 24) 1 -0.003015( 44) 0 5 C 4 0.000799( 4) 3 0.000937( 25) 2 -0.002492( 45) 0 6 C 1 -0.000676( 5) 2 -0.002678( 26) 3 -0.002993( 46) 0 7 C 6 -0.000858( 6) 1 -0.002435( 27) 2 -0.005272( 47) 0 8 H 7 0.000081( 7) 6 -0.000634( 28) 1 -0.000347( 48) 0 9 H 7 -0.000076( 8) 6 0.000173( 29) 1 -0.000662( 49) 0 10 H 7 -0.000070( 9) 6 0.000132( 30) 1 -0.000018( 50) 0 11 H 6 0.000425( 10) 1 0.000553( 31) 2 0.000359( 51) 0 12 O 5 0.003400( 11) 6 -0.003573( 32) 1 -0.000685( 52) 0 13 H 12 0.000027( 12) 5 0.000024( 33) 6 -0.000160( 53) 0 14 H 12 0.000043( 13) 5 0.001085( 34) 6 0.000293( 54) 0 15 H 5 -0.000065( 14) 6 -0.000021( 35) 1 0.000056( 55) 0 16 H 4 -0.000013( 15) 3 -0.000183( 36) 2 0.000401( 56) 0 17 H 4 -0.000051( 16) 3 0.000014( 37) 2 0.000300( 57) 0 18 H 3 0.000044( 17) 2 -0.000230( 38) 1 0.000251( 58) 0 19 H 3 -0.000075( 18) 2 0.000086( 39) 1 0.000272( 59) 0 20 H 2 0.000006( 19) 1 -0.000074( 40) 6 -0.000039( 60) 0 21 H 2 0.000005( 20) 1 -0.000027( 41) 6 -0.000110( 61) 0 22 H 1 0.000027( 21) 2 -0.000076( 42) 3 -0.000408( 62) 0 23 H 1 -0.000046( 22) 2 0.000222( 43) 3 -0.000331( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005272021 RMS 0.001388958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.86D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.24D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.33D-08 Maximum DWI energy std dev = 0.000000006 at pt 33 Maximum DWI gradient std dev = 0.007829861 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07088 NET REACTION COORDINATE UP TO THIS POINT = 2.55122 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515709 -0.585782 -0.186520 2 6 0 -1.523189 -0.586210 1.343333 3 6 0 -0.094815 -0.607191 1.888998 4 6 0 0.700754 0.621904 1.431693 5 6 0 0.357759 1.090203 0.007070 6 6 0 -0.571178 0.348905 -0.810801 7 6 0 -0.635329 0.607153 -2.256648 8 1 0 -0.282455 -0.302622 -2.762839 9 1 0 -1.667096 0.749149 -2.584879 10 1 0 -0.003314 1.436692 -2.564767 11 1 0 -0.308996 1.992581 0.072020 12 8 0 2.500000 -0.643077 -1.058646 13 1 0 3.336993 -0.679995 -0.579665 14 1 0 2.361374 -1.545998 -1.370334 15 1 0 1.206636 1.454469 -0.568485 16 1 0 0.528863 1.455258 2.114961 17 1 0 1.769186 0.408806 1.459736 18 1 0 0.402043 -1.518155 1.541220 19 1 0 -0.106236 -0.650876 2.978950 20 1 0 -2.054067 0.300720 1.701563 21 1 0 -2.085411 -1.453683 1.690205 22 1 0 -1.190068 -1.570559 -0.569752 23 1 0 -2.508139 -0.454538 -0.629460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529872 0.000000 3 C 2.515388 1.529196 0.000000 4 C 2.998304 2.532443 1.533862 0.000000 5 C 2.521168 2.852003 2.574418 1.538343 0.000000 6 C 1.468164 2.533981 2.903439 2.592512 1.442691 7 C 2.546290 3.895160 4.353524 3.922906 2.518726 8 H 2.870281 4.298895 4.665572 4.406307 3.165791 9 H 2.749015 4.151475 4.932272 4.664306 3.306744 10 H 3.468976 4.655684 4.901209 4.138995 2.620071 11 H 2.858488 3.121003 3.179009 2.178775 1.123861 12 O 4.109721 4.686020 3.927207 3.322536 2.954523 13 H 4.869513 5.227627 4.228109 3.562338 3.514783 14 H 4.165958 4.834771 4.187776 3.912648 3.586262 15 H 3.423403 3.907859 3.461711 2.224813 1.088368 16 H 3.693635 2.995650 2.166503 1.091276 2.146100 17 H 3.806561 3.441415 2.165876 1.089837 2.136977 18 H 2.744482 2.148069 1.094383 2.163580 3.026403 19 H 3.465697 2.164989 1.090886 2.159909 3.475445 20 H 2.154199 1.093986 2.167511 2.786580 3.051474 21 H 2.144741 1.090378 2.172219 3.483906 3.908117 22 H 1.105755 2.177110 2.858865 3.519642 3.131796 23 H 1.094686 2.208931 3.491428 3.962836 3.317343 6 7 8 9 10 6 C 0.000000 7 C 1.470129 0.000000 8 H 2.078052 1.099291 0.000000 9 H 2.123343 1.091990 1.747891 0.000000 10 H 2.140595 1.087435 1.772672 1.800359 0.000000 11 H 1.884086 2.729212 3.647613 3.232595 2.712028 12 O 3.236910 3.581699 3.280585 4.651061 3.586142 13 H 4.047945 4.499818 4.243708 5.577118 4.424776 14 H 3.536043 3.794976 3.236493 4.792848 3.989343 15 H 2.107513 2.638309 3.181187 3.580734 2.334403 16 H 3.315749 4.602781 5.247982 5.235392 4.709927 17 H 3.261324 4.430863 4.748211 5.318156 4.516075 18 H 3.156751 4.474023 4.524487 5.142636 5.074895 19 H 3.946890 5.410550 5.755039 5.945800 5.924637 20 H 2.917748 4.215940 4.840818 4.327173 4.868017 21 H 3.434714 4.682674 4.940162 4.827401 5.549251 22 H 2.031126 2.809944 2.690921 3.109556 3.798951 23 H 2.104810 2.698583 3.086755 2.445379 3.687318 11 12 13 14 15 11 H 0.000000 12 O 4.014418 0.000000 13 H 4.567339 0.965061 0.000000 14 H 4.661845 0.965212 1.525435 0.000000 15 H 1.731170 2.512518 3.015706 3.313486 0.000000 16 H 2.272517 4.284877 4.439134 4.951053 2.767717 17 H 2.958537 2.825384 2.793325 3.490164 2.350224 18 H 3.871614 3.453475 3.716799 3.509544 3.732924 19 H 3.934363 4.805695 4.951809 5.080021 4.329018 20 H 2.926274 5.408237 5.935430 5.687094 4.137202 21 H 4.201298 5.407333 5.929027 5.399011 4.939292 22 H 3.726140 3.836123 4.613836 3.640642 3.859402 23 H 3.364030 5.030030 5.849691 5.045031 4.177030 16 17 18 19 20 16 H 0.000000 17 H 1.750081 0.000000 18 H 3.030916 2.364086 0.000000 19 H 2.363393 2.635934 1.754306 0.000000 20 H 2.859263 3.832418 3.060473 2.516206 0.000000 21 H 3.934054 4.287179 2.492745 2.494492 1.754720 22 H 4.395222 4.098035 2.644573 3.822799 3.067091 23 H 4.516918 4.837935 3.783159 4.339159 2.492040 21 22 23 21 H 0.000000 22 H 2.433661 0.000000 23 H 2.560827 1.728115 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0231079 1.6022065 1.1449993 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.4073938393 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.16D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000342 -0.000156 -0.000121 Rot= 1.000000 -0.000004 0.000016 -0.000038 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8108208. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1387 384. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 5.85D-15 for 1497 1465. Error on total polarization charges = 0.01048 SCF Done: E(RB3LYP) = -350.918982192 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10818318D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000380345 -0.000097167 0.000050150 2 6 -0.000280981 -0.000015687 -0.000157796 3 6 -0.000095388 -0.000409562 -0.000739604 4 6 -0.000346766 0.000250297 0.000187362 5 6 -0.001524072 0.002757615 0.000999923 6 6 -0.000840221 0.001382289 0.000733651 7 6 0.000405716 -0.001025625 0.000451654 8 1 0.000243879 -0.000098099 0.000241454 9 1 0.000065269 -0.000334661 -0.000099803 10 1 -0.000068821 -0.000039557 -0.000031777 11 1 0.000114893 0.000349419 0.000153417 12 8 0.001227564 -0.002464607 -0.001191008 13 1 0.000048060 0.000065099 -0.000044145 14 1 0.000497040 -0.000017879 -0.000320633 15 1 -0.000080463 0.000034256 0.000040621 16 1 0.000068572 -0.000084625 0.000148940 17 1 -0.000041729 -0.000027612 -0.000123005 18 1 -0.000022408 -0.000001635 -0.000159896 19 1 0.000043186 -0.000128829 -0.000068842 20 1 0.000001666 0.000015077 -0.000017395 21 1 -0.000041255 0.000011339 -0.000011748 22 1 0.000194906 0.000042727 0.000026949 23 1 0.000051008 -0.000162572 -0.000068470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002757615 RMS 0.000621712 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.002005( 1) 3 C 2 -0.000172( 2) 1 -0.003878( 23) 4 C 3 0.000333( 3) 2 0.001670( 24) 1 -0.004317( 44) 0 5 C 4 0.000810( 4) 3 0.000404( 25) 2 -0.003152( 45) 0 6 C 1 -0.000581( 5) 2 -0.003105( 26) 3 -0.003476( 46) 0 7 C 6 -0.000768( 6) 1 -0.001907( 27) 2 -0.004923( 47) 0 8 H 7 0.000057( 7) 6 -0.000599( 28) 1 -0.000392( 48) 0 9 H 7 -0.000086( 8) 6 0.000186( 29) 1 -0.000640( 49) 0 10 H 7 -0.000061( 9) 6 0.000114( 30) 1 -0.000045( 50) 0 11 H 6 0.000351( 10) 1 0.000335( 31) 2 0.000267( 51) 0 12 O 5 0.003251( 11) 6 -0.003639( 32) 1 -0.000619( 52) 0 13 H 12 0.000011( 12) 5 0.000021( 33) 6 -0.000146( 53) 0 14 H 12 -0.000024( 13) 5 0.001031( 34) 6 0.000285( 54) 0 15 H 5 -0.000044( 14) 6 -0.000019( 35) 1 0.000155( 55) 0 16 H 4 -0.000009( 15) 3 -0.000172( 36) 2 0.000316( 56) 0 17 H 4 -0.000053( 16) 3 0.000038( 37) 2 0.000230( 57) 0 18 H 3 0.000036( 17) 2 -0.000200( 38) 1 0.000242( 58) 0 19 H 3 -0.000070( 18) 2 0.000088( 39) 1 0.000248( 59) 0 20 H 2 0.000005( 19) 1 -0.000042( 40) 6 -0.000018( 60) 0 21 H 2 0.000008( 20) 1 -0.000031( 41) 6 -0.000080( 61) 0 22 H 1 0.000012( 21) 2 -0.000069( 42) 3 -0.000384( 62) 0 23 H 1 -0.000045( 22) 2 0.000188( 43) 3 -0.000294( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004923373 RMS 0.001432216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.81D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.20D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.44D-08 Maximum DWI energy std dev = 0.000000004 at pt 27 Maximum DWI gradient std dev = 0.019067918 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07088 NET REACTION COORDINATE UP TO THIS POINT = 2.62210 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515043 -0.585877 -0.186394 2 6 0 -1.523697 -0.586260 1.343083 3 6 0 -0.094974 -0.607911 1.887655 4 6 0 0.700056 0.622413 1.432049 5 6 0 0.354955 1.095124 0.008901 6 6 0 -0.572682 0.351434 -0.809467 7 6 0 -0.634527 0.605348 -2.255807 8 1 0 -0.276568 -0.304945 -2.757669 9 1 0 -1.665987 0.741651 -2.587375 10 1 0 -0.004886 1.436127 -2.565393 11 1 0 -0.307263 1.999864 0.075484 12 8 0 2.501714 -0.646429 -1.060315 13 1 0 3.338392 -0.678537 -0.580425 14 1 0 2.372115 -1.548502 -1.378305 15 1 0 1.204893 1.455848 -0.567609 16 1 0 0.530086 1.453678 2.118266 17 1 0 1.768369 0.408372 1.457219 18 1 0 0.401638 -1.518168 1.537688 19 1 0 -0.105253 -0.653689 2.977521 20 1 0 -2.054086 0.300949 1.701296 21 1 0 -2.086237 -1.453530 1.689927 22 1 0 -1.185781 -1.569669 -0.569210 23 1 0 -2.507229 -0.457990 -0.630939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529501 0.000000 3 C 2.513714 1.529142 0.000000 4 C 2.997663 2.532565 1.534062 0.000000 5 C 2.522062 2.852442 2.575360 1.538798 0.000000 6 C 1.467929 2.533214 2.902243 2.591850 1.443368 7 C 2.544955 3.893913 4.351022 3.921949 2.519496 8 H 2.867787 4.295420 4.658734 4.400855 3.164321 9 H 2.747694 4.151156 4.931054 4.665635 3.309048 10 H 3.468243 4.655429 4.900597 4.139882 2.621595 11 H 2.865898 3.126429 3.182691 2.179985 1.123174 12 O 4.111172 4.688696 3.928715 3.326831 2.963917 13 H 4.870285 5.229561 4.228997 3.564174 3.520522 14 H 4.178193 4.848630 4.199730 3.925142 3.603059 15 H 3.422283 3.907192 3.460791 2.224434 1.088522 16 H 3.695104 2.996712 2.166571 1.091231 2.146777 17 H 3.804049 3.440933 2.165676 1.089834 2.137052 18 H 2.741403 2.147845 1.094381 2.163862 3.027980 19 H 3.464457 2.165160 1.090876 2.159964 3.476039 20 H 2.154159 1.093969 2.167688 2.785881 3.049326 21 H 2.144683 1.090371 2.172394 3.484174 3.909080 22 H 1.105807 2.176727 2.854999 3.516623 3.131964 23 H 1.094718 2.209197 3.490668 3.963567 3.318683 6 7 8 9 10 6 C 0.000000 7 C 1.469761 0.000000 8 H 2.077019 1.099379 0.000000 9 H 2.123333 1.091982 1.747813 0.000000 10 H 2.140614 1.087422 1.772601 1.800565 0.000000 11 H 1.889684 2.736182 3.652375 3.243462 2.717253 12 O 3.242000 3.582200 3.273602 4.650635 3.589616 13 H 4.050901 4.498817 4.236496 5.575714 4.425993 14 H 3.550375 3.801181 3.234904 4.797178 3.995913 15 H 2.106656 2.637581 3.176710 3.582106 2.335615 16 H 3.317026 4.605269 5.245778 5.241448 4.714145 17 H 3.259083 4.427107 4.738762 5.316448 4.514657 18 H 3.154971 4.469179 4.514639 5.137898 5.072316 19 H 3.945889 5.408607 5.748337 5.945665 5.924636 20 H 2.915654 4.215029 4.838290 4.328688 4.867493 21 H 3.434489 4.681373 4.937131 4.826048 5.548864 22 H 2.030825 2.806989 2.686178 3.105767 3.796587 23 H 2.104641 2.697757 3.085815 2.444273 3.686667 11 12 13 14 15 11 H 0.000000 12 O 4.022842 0.000000 13 H 4.571088 0.965068 0.000000 14 H 4.677977 0.965219 1.525497 0.000000 15 H 1.730935 2.518744 3.017877 3.323515 0.000000 16 H 2.274298 4.289655 4.440254 4.963080 2.769349 17 H 2.958089 2.826372 2.792550 3.497722 2.348327 18 H 3.875194 3.452515 3.716975 3.519476 3.731255 19 H 3.937509 4.806293 4.951595 5.090311 4.328346 20 H 2.929329 5.411038 5.936704 5.700497 4.135537 21 H 4.206793 5.409670 5.931417 5.412944 4.938875 22 H 3.732156 3.832906 4.611115 3.648795 3.856044 23 H 3.373415 5.030843 5.849998 5.055271 4.176917 16 17 18 19 20 16 H 0.000000 17 H 1.750141 0.000000 18 H 3.030749 2.363469 0.000000 19 H 2.362832 2.636239 1.754247 0.000000 20 H 2.860173 3.831745 3.060479 2.517545 0.000000 21 H 3.934524 4.287052 2.493366 2.494382 1.754811 22 H 4.394013 4.092195 2.638478 3.819144 3.067305 23 H 4.520828 4.836499 3.780003 4.339213 2.494123 21 22 23 21 H 0.000000 22 H 2.434750 0.000000 23 H 2.560225 1.727966 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0217207 1.6001413 1.1449233 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3303361315 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.19D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000330 -0.000141 -0.000115 Rot= 1.000000 -0.000006 0.000019 -0.000051 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8118075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 289. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1602 240. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 289. Iteration 1 A^-1*A deviation from orthogonality is 4.79D-15 for 1503 1466. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -350.919097419 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10882934D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000306328 -0.000016935 0.000070439 2 6 -0.000247214 -0.000037549 -0.000105580 3 6 -0.000068929 -0.000342779 -0.000652306 4 6 -0.000370437 0.000285207 0.000192394 5 6 -0.001384625 0.002379509 0.000904362 6 6 -0.000734001 0.001244718 0.000645073 7 6 0.000406863 -0.000875363 0.000391823 8 1 0.000257292 -0.000066669 0.000229358 9 1 0.000073447 -0.000325576 -0.000101134 10 1 -0.000073569 -0.000019286 -0.000023059 11 1 0.000045058 0.000279101 0.000146835 12 8 0.001142995 -0.002385762 -0.001169505 13 1 0.000037614 0.000060336 -0.000043594 14 1 0.000477818 0.000010900 -0.000302032 15 1 -0.000082263 0.000079126 0.000042273 16 1 0.000042665 -0.000066304 0.000128309 17 1 -0.000039041 -0.000007370 -0.000097923 18 1 -0.000015446 0.000004892 -0.000146030 19 1 0.000042703 -0.000116146 -0.000061654 20 1 -0.000002990 0.000006015 -0.000005778 21 1 -0.000030853 0.000002379 -0.000012175 22 1 0.000173339 0.000046741 0.000025469 23 1 0.000043246 -0.000139184 -0.000055566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385762 RMS 0.000566656 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001895( 1) 3 C 2 -0.000124( 2) 1 -0.003616( 23) 4 C 3 0.000209( 3) 2 0.001504( 24) 1 -0.005403( 44) 0 5 C 4 0.000821( 4) 3 -0.000085( 25) 2 -0.003681( 45) 0 6 C 1 -0.000485( 5) 2 -0.003469( 26) 3 -0.003856( 46) 0 7 C 6 -0.000677( 6) 1 -0.001397( 27) 2 -0.004587( 47) 0 8 H 7 0.000040( 7) 6 -0.000554( 28) 1 -0.000438( 48) 0 9 H 7 -0.000092( 8) 6 0.000196( 29) 1 -0.000621( 49) 0 10 H 7 -0.000051( 9) 6 0.000092( 30) 1 -0.000079( 50) 0 11 H 6 0.000300( 10) 1 0.000159( 31) 2 0.000182( 51) 0 12 O 5 0.003094( 11) 6 -0.003699( 32) 1 -0.000542( 52) 0 13 H 12 0.000003( 12) 5 0.000018( 33) 6 -0.000133( 53) 0 14 H 12 -0.000051( 13) 5 0.000979( 34) 6 0.000279( 54) 0 15 H 5 -0.000017( 14) 6 -0.000014( 35) 1 0.000219( 55) 0 16 H 4 0.000001( 15) 3 -0.000163( 36) 2 0.000247( 56) 0 17 H 4 -0.000049( 16) 3 0.000055( 37) 2 0.000171( 57) 0 18 H 3 0.000030( 17) 2 -0.000170( 38) 1 0.000230( 58) 0 19 H 3 -0.000063( 18) 2 0.000087( 39) 1 0.000223( 59) 0 20 H 2 0.000004( 19) 1 -0.000016( 40) 6 -0.000001( 60) 0 21 H 2 0.000010( 20) 1 -0.000033( 41) 6 -0.000053( 61) 0 22 H 1 0.000003( 21) 2 -0.000058( 42) 3 -0.000347( 62) 0 23 H 1 -0.000040( 22) 2 0.000155( 43) 3 -0.000252( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005403074 RMS 0.001486619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.69D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.13D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.45D-08 Maximum DWI energy std dev = 0.000000007 at pt 45 Maximum DWI gradient std dev = 0.024423363 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07088 NET REACTION COORDINATE UP TO THIS POINT = 2.69298 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514465 -0.585834 -0.186221 2 6 0 -1.524180 -0.586357 1.342908 3 6 0 -0.095094 -0.608563 1.886369 4 6 0 0.699255 0.623039 1.432455 5 6 0 0.352163 1.099792 0.010712 6 6 0 -0.574111 0.353909 -0.808188 7 6 0 -0.633636 0.603675 -2.255003 8 1 0 -0.269735 -0.306818 -2.752420 9 1 0 -1.664721 0.733653 -2.590170 10 1 0 -0.006738 1.436054 -2.565837 11 1 0 -0.306801 2.006085 0.079072 12 8 0 2.503454 -0.649942 -1.062099 13 1 0 3.339736 -0.677060 -0.581200 14 1 0 2.383302 -1.550967 -1.386718 15 1 0 1.202766 1.458239 -0.566500 16 1 0 0.530856 1.452330 2.121380 17 1 0 1.767499 0.408368 1.455031 18 1 0 0.401366 -1.518039 1.534170 19 1 0 -0.104202 -0.656458 2.976143 20 1 0 -2.054203 0.300995 1.701267 21 1 0 -2.086893 -1.453562 1.689617 22 1 0 -1.181693 -1.568639 -0.568673 23 1 0 -2.506419 -0.461157 -0.632244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529161 0.000000 3 C 2.512123 1.529094 0.000000 4 C 2.997006 2.532651 1.534233 0.000000 5 C 2.522780 2.852808 2.576161 1.539195 0.000000 6 C 1.467728 2.532577 2.901111 2.591211 1.443925 7 C 2.543747 3.892841 4.348621 3.921010 2.520197 8 H 2.865760 4.292259 4.651871 4.395083 3.162310 9 H 2.746378 4.151059 4.929977 4.667133 3.311565 10 H 3.467541 4.655219 4.900041 4.140744 2.623068 11 H 2.871738 3.130504 3.185518 2.180966 1.122619 12 O 4.112779 4.691476 3.930347 3.331429 2.973306 13 H 4.871099 5.231453 4.229852 3.566119 3.526068 14 H 4.191093 4.863101 4.212323 3.938281 3.620063 15 H 3.421431 3.906719 3.460155 2.224164 1.088661 16 H 3.696278 2.997572 2.166639 1.091192 2.147355 17 H 3.801767 3.440523 2.165514 1.089834 2.137125 18 H 2.738460 2.147636 1.094378 2.164093 3.029255 19 H 3.463290 2.165342 1.090864 2.160006 3.476560 20 H 2.154157 1.093956 2.167871 2.785229 3.047400 21 H 2.144620 1.090365 2.172555 3.484397 3.909902 22 H 1.105854 2.176309 2.851258 3.513678 3.131920 23 H 1.094738 2.209456 3.489932 3.964191 3.319856 6 7 8 9 10 6 C 0.000000 7 C 1.469422 0.000000 8 H 2.075872 1.099475 0.000000 9 H 2.123464 1.091956 1.747824 0.000000 10 H 2.140626 1.087416 1.772451 1.800796 0.000000 11 H 1.894300 2.742531 3.656260 3.253903 2.722226 12 O 3.247090 3.582724 3.265807 4.650056 3.593560 13 H 4.053717 4.497731 4.228422 5.574106 4.427519 14 H 3.565044 3.807666 3.232902 4.801487 4.003113 15 H 2.106003 2.636985 3.172055 3.583678 2.336823 16 H 3.318109 4.607492 5.243040 5.247453 4.717973 17 H 3.257033 4.423567 4.729107 5.315035 4.513472 18 H 3.153155 4.464385 4.504696 5.133130 5.069839 19 H 3.944973 5.406766 5.741610 5.945710 5.924664 20 H 2.913904 4.214463 4.836227 4.330742 4.867098 21 H 3.434311 4.680193 4.934448 4.824803 5.548496 22 H 2.030446 2.804108 2.681904 3.101663 3.794385 23 H 2.104543 2.697134 3.085728 2.443257 3.686000 11 12 13 14 15 11 H 0.000000 12 O 4.031660 0.000000 13 H 4.575201 0.965073 0.000000 14 H 4.694445 0.965226 1.525562 0.000000 15 H 1.730806 2.526229 3.020986 3.334928 0.000000 16 H 2.275815 4.294791 4.441627 4.975751 2.770595 17 H 2.957818 2.828002 2.792189 3.506243 2.346857 18 H 3.877920 3.451519 3.716995 3.529977 3.730052 19 H 3.939950 4.807007 4.951346 5.101213 4.327866 20 H 2.931256 5.414122 5.938083 5.714618 4.133984 21 H 4.210908 5.411934 5.933622 5.427335 4.938674 22 H 3.736799 3.829854 4.608512 3.657690 3.853263 23 H 3.381061 5.031823 5.850363 5.066190 4.176895 16 17 18 19 20 16 H 0.000000 17 H 1.750190 0.000000 18 H 3.030623 2.362969 0.000000 19 H 2.362394 2.636456 1.754197 0.000000 20 H 2.860873 3.831131 3.060495 2.518835 0.000000 21 H 3.934874 4.286974 2.493943 2.494311 1.754901 22 H 4.392660 4.086767 2.632601 3.815597 3.067480 23 H 4.524259 4.835200 3.776978 4.339268 2.496127 21 22 23 21 H 0.000000 22 H 2.435674 0.000000 23 H 2.559670 1.727847 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0203958 1.5979730 1.1447992 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2530307191 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.22D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000316 -0.000121 -0.000109 Rot= 1.000000 -0.000008 0.000023 -0.000062 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8147712. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1389 382. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1466 663. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -350.919202680 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10929391D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000236876 0.000044684 0.000083806 2 6 -0.000211279 -0.000056029 -0.000062433 3 6 -0.000043474 -0.000281622 -0.000566268 4 6 -0.000384259 0.000312991 0.000199971 5 6 -0.001267879 0.002057798 0.000820240 6 6 -0.000634585 0.001099681 0.000560824 7 6 0.000411602 -0.000741525 0.000334287 8 1 0.000270634 -0.000034239 0.000215112 9 1 0.000082492 -0.000319153 -0.000100822 10 1 -0.000080882 0.000001064 -0.000013212 11 1 -0.000008083 0.000220676 0.000139105 12 8 0.001056058 -0.002300250 -0.001146910 13 1 0.000027649 0.000055044 -0.000042891 14 1 0.000456353 0.000038064 -0.000282801 15 1 -0.000083425 0.000110869 0.000044206 16 1 0.000021890 -0.000050446 0.000111336 17 1 -0.000036228 0.000008911 -0.000076815 18 1 -0.000009026 0.000010128 -0.000131622 19 1 0.000041237 -0.000103766 -0.000054340 20 1 -0.000006175 -0.000001367 0.000003425 21 1 -0.000021680 -0.000004745 -0.000012028 22 1 0.000147545 0.000046820 0.000021718 23 1 0.000034637 -0.000113589 -0.000043890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002300250 RMS 0.000518165 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001781( 1) 3 C 2 -0.000082( 2) 1 -0.003376( 23) 4 C 3 0.000101( 3) 2 0.001319( 24) 1 -0.006269( 44) 0 5 C 4 0.000832( 4) 3 -0.000513( 25) 2 -0.004079( 45) 0 6 C 1 -0.000395( 5) 2 -0.003786( 26) 3 -0.004138( 46) 0 7 C 6 -0.000591( 6) 1 -0.000920( 27) 2 -0.004282( 47) 0 8 H 7 0.000023( 7) 6 -0.000503( 28) 1 -0.000484( 48) 0 9 H 7 -0.000100( 8) 6 0.000202( 29) 1 -0.000607( 49) 0 10 H 7 -0.000043( 9) 6 0.000070( 30) 1 -0.000116( 50) 0 11 H 6 0.000255( 10) 1 0.000024( 31) 2 0.000115( 51) 0 12 O 5 0.002930( 11) 6 -0.003761( 32) 1 -0.000462( 52) 0 13 H 12 -0.000005( 12) 5 0.000016( 33) 6 -0.000120( 53) 0 14 H 12 -0.000076( 13) 5 0.000924( 34) 6 0.000272( 54) 0 15 H 5 0.000003( 14) 6 -0.000009( 35) 1 0.000265( 55) 0 16 H 4 0.000010( 15) 3 -0.000154( 36) 2 0.000190( 56) 0 17 H 4 -0.000046( 16) 3 0.000069( 37) 2 0.000122( 57) 0 18 H 3 0.000025( 17) 2 -0.000141( 38) 1 0.000215( 58) 0 19 H 3 -0.000055( 18) 2 0.000084( 39) 1 0.000199( 59) 0 20 H 2 0.000003( 19) 1 0.000005( 40) 6 0.000012( 60) 0 21 H 2 0.000011( 20) 1 -0.000034( 41) 6 -0.000031( 61) 0 22 H 1 -0.000004( 21) 2 -0.000045( 42) 3 -0.000300( 62) 0 23 H 1 -0.000032( 22) 2 0.000123( 43) 3 -0.000206( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006269411 RMS 0.001541436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.54D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.02D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.42D-08 Maximum DWI energy std dev = 0.000000012 at pt 61 Maximum DWI gradient std dev = 0.030572876 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07088 NET REACTION COORDINATE UP TO THIS POINT = 2.76386 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513992 -0.585669 -0.186013 2 6 0 -1.524623 -0.586503 1.342807 3 6 0 -0.095169 -0.609139 1.885162 4 6 0 0.698363 0.623779 1.432917 5 6 0 0.349380 1.104200 0.012497 6 6 0 -0.575448 0.356275 -0.806979 7 6 0 -0.632643 0.602147 -2.254243 8 1 0 -0.261867 -0.308133 -2.747186 9 1 0 -1.663289 0.725103 -2.593252 10 1 0 -0.008945 1.436571 -2.566039 11 1 0 -0.307487 2.011322 0.082740 12 8 0 2.505198 -0.653585 -1.063994 13 1 0 3.340996 -0.675602 -0.581987 14 1 0 2.394794 -1.553355 -1.395489 15 1 0 1.200307 1.461506 -0.565177 16 1 0 0.531205 1.451217 2.124312 17 1 0 1.766588 0.408770 1.453164 18 1 0 0.401239 -1.517773 1.530732 19 1 0 -0.103109 -0.659142 2.974840 20 1 0 -2.054398 0.300867 1.701456 21 1 0 -2.087373 -1.453767 1.689291 22 1 0 -1.177992 -1.567524 -0.568201 23 1 0 -2.505731 -0.463903 -0.633343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528857 0.000000 3 C 2.510653 1.529053 0.000000 4 C 2.996367 2.532701 1.534375 0.000000 5 C 2.523334 2.853084 2.576826 1.539541 0.000000 6 C 1.467556 2.532063 2.900055 2.590616 1.444382 7 C 2.542687 3.891951 4.346351 3.920102 2.520820 8 H 2.864341 4.289532 4.645110 4.389051 3.159771 9 H 2.745034 4.151156 4.929036 4.668802 3.314284 10 H 3.466864 4.655018 4.899547 4.141566 2.624446 11 H 2.876150 3.133350 3.187573 2.181740 1.122176 12 O 4.114529 4.694321 3.932100 3.336297 2.982648 13 H 4.871939 5.233261 4.230659 3.568156 3.531412 14 H 4.204504 4.878001 4.225415 3.951920 3.637133 15 H 3.420835 3.906404 3.459769 2.223987 1.088786 16 H 3.697206 2.998246 2.166704 1.091156 2.147847 17 H 3.799739 3.440178 2.165387 1.089836 2.137200 18 H 2.735716 2.147447 1.094375 2.164278 3.030259 19 H 3.462221 2.165528 1.090853 2.160039 3.477009 20 H 2.154187 1.093945 2.168050 2.784615 3.045665 21 H 2.144557 1.090360 2.172703 3.484573 3.910574 22 H 1.105895 2.175892 2.847806 3.510982 3.131802 23 H 1.094750 2.209699 3.489237 3.964682 3.320800 6 7 8 9 10 6 C 0.000000 7 C 1.469114 0.000000 8 H 2.074650 1.099581 0.000000 9 H 2.123724 1.091914 1.747929 0.000000 10 H 2.140621 1.087419 1.772224 1.801051 0.000000 11 H 1.898047 2.748270 3.659294 3.263969 2.726811 12 O 3.252115 3.583239 3.257164 4.649268 3.598027 13 H 4.056344 4.496542 4.219448 5.572255 4.429429 14 H 3.579856 3.814318 3.230403 4.805626 4.010960 15 H 2.105543 2.636503 3.167134 3.585466 2.338025 16 H 3.319044 4.609469 5.239825 5.253424 4.721374 17 H 3.255171 4.420246 4.719271 5.313907 4.512526 18 H 3.151328 4.459710 4.494832 5.128354 5.067538 19 H 3.944152 5.405050 5.734979 5.945918 5.924713 20 H 2.912492 4.214227 4.834714 4.333296 4.866746 21 H 3.434171 4.679154 4.932268 4.823639 5.548130 22 H 2.030044 2.801360 2.678307 3.097173 3.792443 23 H 2.104479 2.696708 3.086668 2.442270 3.685248 11 12 13 14 15 11 H 0.000000 12 O 4.040782 0.000000 13 H 4.579612 0.965078 0.000000 14 H 4.711093 0.965227 1.525626 0.000000 15 H 1.730762 2.534791 3.024907 3.347477 0.000000 16 H 2.277090 4.300248 4.443236 4.988929 2.771491 17 H 2.957706 2.830235 2.792215 3.515594 2.345769 18 H 3.879882 3.450517 3.716855 3.540946 3.729270 19 H 3.941750 4.807855 4.951075 5.112622 4.327559 20 H 2.932166 5.417435 5.939519 5.729268 4.132532 21 H 4.213768 5.414109 5.935607 5.442022 4.938652 22 H 3.740273 3.827138 4.606189 3.667343 3.851148 23 H 3.387003 5.032975 5.850784 5.077688 4.176909 16 17 18 19 20 16 H 0.000000 17 H 1.750231 0.000000 18 H 3.030533 2.362576 0.000000 19 H 2.362068 2.636608 1.754155 0.000000 20 H 2.861373 3.830565 3.060515 2.520051 0.000000 21 H 3.935114 4.286935 2.494479 2.494267 1.754986 22 H 4.391330 4.081937 2.627159 3.812305 3.067623 23 H 4.527176 4.834023 3.774167 4.339320 2.497971 21 22 23 21 H 0.000000 22 H 2.436428 0.000000 23 H 2.559196 1.727748 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0191377 1.5957135 1.1446274 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.1751771643 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.24D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000301 -0.000099 -0.000102 Rot= 1.000000 -0.000011 0.000025 -0.000071 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8177403. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1586 285. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 6.40D-15 for 1489 1471. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -350.919299502 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10960052D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.69D-01 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 7.39D-03 1.26D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.50D-05 1.25D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.18D-07 5.21D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.75D-10 1.42D-06. 37 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.35D-13 5.58D-08. 5 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.03D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 372 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173485 0.000090206 0.000091655 2 6 -0.000175323 -0.000072250 -0.000028317 3 6 -0.000020186 -0.000226991 -0.000484974 4 6 -0.000389901 0.000334172 0.000207693 5 6 -0.001168329 0.001786600 0.000746112 6 6 -0.000544857 0.000959129 0.000484726 7 6 0.000419569 -0.000626714 0.000281478 8 1 0.000283710 -0.000000693 0.000201151 9 1 0.000093171 -0.000315815 -0.000099426 10 1 -0.000090668 0.000020232 -0.000002974 11 1 -0.000046917 0.000172570 0.000130553 12 8 0.000967083 -0.002206201 -0.001123069 13 1 0.000018420 0.000049803 -0.000041722 14 1 0.000433841 0.000059031 -0.000264330 15 1 -0.000084402 0.000131374 0.000046326 16 1 0.000005729 -0.000037039 0.000097275 17 1 -0.000033580 0.000021660 -0.000059381 18 1 -0.000003185 0.000014147 -0.000117212 19 1 0.000039031 -0.000091863 -0.000047126 20 1 -0.000008097 -0.000007254 0.000010345 21 1 -0.000013809 -0.000010238 -0.000011423 22 1 0.000119789 0.000043788 0.000016045 23 1 0.000025424 -0.000087653 -0.000033403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002206201 RMS 0.000475683 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001672( 1) 3 C 2 -0.000049( 2) 1 -0.003172( 23) 4 C 3 0.000010( 3) 2 0.001125( 24) 1 -0.006951( 44) 0 5 C 4 0.000844( 4) 3 -0.000881( 25) 2 -0.004368( 45) 0 6 C 1 -0.000311( 5) 2 -0.004072( 26) 3 -0.004347( 46) 0 7 C 6 -0.000515( 6) 1 -0.000484( 27) 2 -0.004021( 47) 0 8 H 7 0.000005( 7) 6 -0.000453( 28) 1 -0.000530( 48) 0 9 H 7 -0.000109( 8) 6 0.000207( 29) 1 -0.000597( 49) 0 10 H 7 -0.000037( 9) 6 0.000049( 30) 1 -0.000156( 50) 0 11 H 6 0.000217( 10) 1 -0.000076( 31) 2 0.000064( 51) 0 12 O 5 0.002763( 11) 6 -0.003821( 32) 1 -0.000381( 52) 0 13 H 12 -0.000011( 12) 5 0.000013( 33) 6 -0.000106( 53) 0 14 H 12 -0.000095( 13) 5 0.000869( 34) 6 0.000263( 54) 0 15 H 5 0.000015( 14) 6 -0.000005( 35) 1 0.000295( 55) 0 16 H 4 0.000018( 15) 3 -0.000145( 36) 2 0.000145( 56) 0 17 H 4 -0.000043( 16) 3 0.000079( 37) 2 0.000082( 57) 0 18 H 3 0.000020( 17) 2 -0.000114( 38) 1 0.000199( 58) 0 19 H 3 -0.000048( 18) 2 0.000080( 39) 1 0.000177( 59) 0 20 H 2 0.000002( 19) 1 0.000022( 40) 6 0.000021( 60) 0 21 H 2 0.000011( 20) 1 -0.000033( 41) 6 -0.000012( 61) 0 22 H 1 -0.000008( 21) 2 -0.000029( 42) 3 -0.000247( 62) 0 23 H 1 -0.000024( 22) 2 0.000093( 43) 3 -0.000159( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006951078 RMS 0.001592599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.54D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.03D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.39D-08 Maximum DWI energy std dev = 0.000000013 at pt 70 Maximum DWI gradient std dev = 0.026985906 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07088 NET REACTION COORDINATE UP TO THIS POINT = 2.83474 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513636 -0.585397 -0.185779 2 6 0 -1.525012 -0.586699 1.342771 3 6 0 -0.095195 -0.609632 1.884059 4 6 0 0.697399 0.624623 1.433433 5 6 0 0.346614 1.108332 0.014246 6 6 0 -0.576681 0.358486 -0.805856 7 6 0 -0.631546 0.600775 -2.253532 8 1 0 -0.252923 -0.308753 -2.742030 9 1 0 -1.661640 0.715970 -2.596578 10 1 0 -0.011579 1.437737 -2.565971 11 1 0 -0.309189 2.015655 0.086427 12 8 0 2.506895 -0.657325 -1.065975 13 1 0 3.342096 -0.674099 -0.582750 14 1 0 2.406641 -1.555520 -1.404639 15 1 0 1.197594 1.465493 -0.563676 16 1 0 0.531169 1.450343 2.127055 17 1 0 1.765654 0.409548 1.451619 18 1 0 0.401264 -1.517382 1.527459 19 1 0 -0.102008 -0.661681 2.973635 20 1 0 -2.054651 0.300574 1.701835 21 1 0 -2.087674 -1.454131 1.688962 22 1 0 -1.174862 -1.566378 -0.567858 23 1 0 -2.505192 -0.466098 -0.634205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528593 0.000000 3 C 2.509341 1.529018 0.000000 4 C 2.995776 2.532713 1.534488 0.000000 5 C 2.523739 2.853260 2.577362 1.539843 0.000000 6 C 1.467411 2.531660 2.899090 2.590082 1.444753 7 C 2.541789 3.891243 4.344240 3.919232 2.521355 8 H 2.863626 4.287314 4.638546 4.382784 3.156681 9 H 2.743614 4.151396 4.928192 4.670589 3.317143 10 H 3.466203 4.654792 4.899130 4.142347 2.625706 11 H 2.879282 3.135104 3.188951 2.182342 1.121839 12 O 4.116381 4.697161 3.933936 3.341364 2.991862 13 H 4.872740 5.234885 4.231344 3.570168 3.536435 14 H 4.218452 4.893340 4.239036 3.966004 3.654183 15 H 3.420486 3.906228 3.459604 2.223894 1.088910 16 H 3.697927 2.998754 2.166766 1.091126 2.148254 17 H 3.797991 3.439890 2.165293 1.089843 2.137291 18 H 2.733244 2.147282 1.094370 2.164422 3.031035 19 H 3.461273 2.165706 1.090840 2.160058 3.477383 20 H 2.154235 1.093937 2.168213 2.784031 3.044094 21 H 2.144498 1.090355 2.172836 3.484702 3.911093 22 H 1.105928 2.175518 2.844810 3.508705 3.131742 23 H 1.094761 2.209916 3.488601 3.965020 3.321463 6 7 8 9 10 6 C 0.000000 7 C 1.468836 0.000000 8 H 2.073354 1.099649 0.000000 9 H 2.124057 1.091808 1.748056 0.000000 10 H 2.140591 1.087421 1.771856 1.801273 0.000000 11 H 1.901034 2.753400 3.661449 3.273656 2.730893 12 O 3.256989 3.583702 3.247654 4.648158 3.603052 13 H 4.058672 4.495181 4.209528 5.570024 4.431721 14 H 3.594742 3.821100 3.227433 4.809501 4.019461 15 H 2.105272 2.636116 3.161831 3.587436 2.339242 16 H 3.319857 4.611206 5.236145 5.259318 4.724323 17 H 3.253511 4.417158 4.709278 5.313016 4.511847 18 H 3.149542 4.455242 4.485229 5.123584 5.065505 19 H 3.943426 5.403469 5.728539 5.946230 5.924776 20 H 2.911403 4.214295 4.833782 4.336286 4.866360 21 H 3.434064 4.678270 4.930709 4.822520 5.547750 22 H 2.029671 2.798792 2.675559 3.092211 3.790830 23 H 2.104413 2.696476 3.088754 2.441265 3.684347 11 12 13 14 15 11 H 0.000000 12 O 4.050084 0.000000 13 H 4.584153 0.965064 0.000000 14 H 4.727822 0.965142 1.525609 0.000000 15 H 1.730811 2.544195 3.029373 3.360883 0.000000 16 H 2.278144 4.305949 4.444953 5.002547 2.772073 17 H 2.957753 2.833009 2.792511 3.525702 2.345022 18 H 3.881194 3.449533 3.716531 3.552491 3.728878 19 H 3.942971 4.808830 4.950746 5.124603 4.327402 20 H 2.932182 5.420890 5.940892 5.744423 4.131184 21 H 4.215512 5.416147 5.937300 5.457062 4.938783 22 H 3.742785 3.824896 4.604269 3.677973 3.849780 23 H 3.391288 5.034283 5.851213 5.089844 4.176918 16 17 18 19 20 16 H 0.000000 17 H 1.750263 0.000000 18 H 3.030475 2.362281 0.000000 19 H 2.361833 2.636707 1.754118 0.000000 20 H 2.861686 3.830041 3.060538 2.521155 0.000000 21 H 3.935255 4.286930 2.494975 2.494240 1.755062 22 H 4.390183 4.077892 2.622390 3.809418 3.067743 23 H 4.529546 4.832964 3.771668 4.339361 2.499571 21 22 23 21 H 0.000000 22 H 2.437020 0.000000 23 H 2.558835 1.727657 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0179610 1.5933895 1.1444142 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.0978919862 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.27D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000284 -0.000069 -0.000094 Rot= 1.000000 -0.000014 0.000028 -0.000080 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8227008. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 288. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1134 871. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 288. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1532 1477. Error on total polarization charges = 0.01046 SCF Done: E(RB3LYP) = -350.919389361 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10977689D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000115368 0.000121794 0.000094078 2 6 -0.000141134 -0.000086996 -0.000002648 3 6 -0.000000605 -0.000177980 -0.000410244 4 6 -0.000389316 0.000350568 0.000213983 5 6 -0.001076963 0.001566794 0.000678043 6 6 -0.000464294 0.000833190 0.000422057 7 6 0.000443072 -0.000517481 0.000254727 8 1 0.000306156 0.000007384 0.000175985 9 1 0.000075507 -0.000313073 -0.000107541 10 1 -0.000097423 0.000044916 0.000007551 11 1 -0.000069139 0.000128453 0.000120903 12 8 0.000875557 -0.002032868 -0.001076882 13 1 0.000022742 0.000047570 -0.000031887 14 1 0.000400325 -0.000002511 -0.000276996 15 1 -0.000093415 0.000140388 0.000052417 16 1 -0.000006296 -0.000026759 0.000086025 17 1 -0.000032274 0.000031609 -0.000046202 18 1 0.000002609 0.000016013 -0.000104441 19 1 0.000036253 -0.000081216 -0.000039251 20 1 -0.000009068 -0.000012082 0.000015345 21 1 -0.000007165 -0.000014305 -0.000010723 22 1 0.000092256 0.000039500 0.000009566 23 1 0.000017246 -0.000062906 -0.000023865 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032868 RMS 0.000433107 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001573( 1) 3 C 2 -0.000028( 2) 1 -0.003016( 23) 4 C 3 -0.000064( 3) 2 0.000913( 24) 1 -0.007445( 44) 0 5 C 4 0.000856( 4) 3 -0.001187( 25) 2 -0.004547( 45) 0 6 C 1 -0.000236( 5) 2 -0.004336( 26) 3 -0.004506( 46) 0 7 C 6 -0.000448( 6) 1 -0.000102( 27) 2 -0.003812( 47) 0 8 H 7 0.000016( 7) 6 -0.000405( 28) 1 -0.000576( 48) 0 9 H 7 -0.000090( 8) 6 0.000211( 29) 1 -0.000599( 49) 0 10 H 7 -0.000026( 9) 6 0.000024( 30) 1 -0.000198( 50) 0 11 H 6 0.000178( 10) 1 -0.000144( 31) 2 0.000034( 51) 0 12 O 5 0.002596( 11) 6 -0.003860( 32) 1 -0.000280( 52) 0 13 H 12 -0.000002( 12) 5 0.000006( 33) 6 -0.000099( 53) 0 14 H 12 -0.000026( 13) 5 0.000837( 34) 6 0.000264( 54) 0 15 H 5 0.000012( 14) 6 -0.000004( 35) 1 0.000321( 55) 0 16 H 4 0.000023( 15) 3 -0.000137( 36) 2 0.000109( 56) 0 17 H 4 -0.000041( 16) 3 0.000087( 37) 2 0.000051( 57) 0 18 H 3 0.000017( 17) 2 -0.000091( 38) 1 0.000184( 58) 0 19 H 3 -0.000040( 18) 2 0.000074( 39) 1 0.000156( 59) 0 20 H 2 -0.000000( 19) 1 0.000034( 40) 6 0.000027( 60) 0 21 H 2 0.000012( 20) 1 -0.000032( 41) 6 0.000003( 61) 0 22 H 1 -0.000010( 21) 2 -0.000013( 42) 3 -0.000194( 62) 0 23 H 1 -0.000016( 22) 2 0.000066( 43) 3 -0.000114( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007445015 RMS 0.001634633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.65D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.10D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 2.28D-08 Maximum DWI energy std dev = 0.000000009 at pt 69 Maximum DWI gradient std dev = 0.019596007 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07088 NET REACTION COORDINATE UP TO THIS POINT = 2.90563 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513400 -0.585041 -0.185530 2 6 0 -1.525343 -0.586946 1.342790 3 6 0 -0.095175 -0.610044 1.883065 4 6 0 0.696378 0.625560 1.434002 5 6 0 0.343881 1.112202 0.015957 6 6 0 -0.577807 0.360529 -0.804812 7 6 0 -0.630339 0.599549 -2.252869 8 1 0 -0.242820 -0.308740 -2.737027 9 1 0 -1.659870 0.706187 -2.600202 10 1 0 -0.014684 1.439629 -2.565579 11 1 0 -0.311661 2.019214 0.090084 12 8 0 2.508532 -0.661105 -1.068039 13 1 0 3.343067 -0.672614 -0.583479 14 1 0 2.418539 -1.557696 -1.413965 15 1 0 1.194674 1.469992 -0.562033 16 1 0 0.530812 1.449686 2.129640 17 1 0 1.764703 0.410644 1.450351 18 1 0 0.401439 -1.516880 1.524365 19 1 0 -0.100920 -0.664074 2.972543 20 1 0 -2.054945 0.300132 1.702372 21 1 0 -2.087810 -1.454635 1.688639 22 1 0 -1.172368 -1.565245 -0.567679 23 1 0 -2.504812 -0.467705 -0.634826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528368 0.000000 3 C 2.508201 1.528990 0.000000 4 C 2.995256 2.532692 1.534578 0.000000 5 C 2.524029 2.853346 2.577789 1.540106 0.000000 6 C 1.467293 2.531349 2.898211 2.589609 1.445054 7 C 2.541052 3.890703 4.342289 3.918402 2.521803 8 H 2.863714 4.285694 4.632260 4.376356 3.153128 9 H 2.742146 4.151804 4.927517 4.672602 3.320264 10 H 3.465555 4.654508 4.898783 4.143062 2.626805 11 H 2.881368 3.135979 3.189772 2.182780 1.121561 12 O 4.118319 4.699973 3.935850 3.346583 3.000896 13 H 4.873531 5.236341 4.231934 3.572177 3.541187 14 H 4.232641 4.908794 4.252906 3.980372 3.671136 15 H 3.420319 3.906128 3.459590 2.223853 1.089007 16 H 3.698504 2.999129 2.166829 1.091104 2.148603 17 H 3.796506 3.439645 2.165224 1.089851 2.137383 18 H 2.731058 2.147146 1.094369 2.164533 3.031614 19 H 3.460458 2.165876 1.090831 2.160080 3.477701 20 H 2.154293 1.093930 2.168356 2.783469 3.042666 21 H 2.144446 1.090351 2.172954 3.484789 3.911475 22 H 1.105957 2.175214 2.842341 3.506931 3.131831 23 H 1.094775 2.210100 3.488035 3.965210 3.321848 6 7 8 9 10 6 C 0.000000 7 C 1.468592 0.000000 8 H 2.072099 1.099804 0.000000 9 H 2.124563 1.091763 1.748380 0.000000 10 H 2.140529 1.087453 1.771507 1.801603 0.000000 11 H 1.903394 2.757977 3.662877 3.283191 2.734348 12 O 3.261673 3.584073 3.237224 4.646783 3.608646 13 H 4.060742 4.493687 4.198662 5.567553 4.434499 14 H 3.609535 3.827940 3.223851 4.813081 4.028740 15 H 2.105122 2.635768 3.156086 3.589701 2.340441 16 H 3.320588 4.612742 5.232114 5.265290 4.726811 17 H 3.252018 4.414267 4.699127 5.312441 4.511399 18 H 3.147802 4.450993 4.475951 5.118895 5.063769 19 H 3.942796 5.402033 5.722376 5.946715 5.924845 20 H 2.910594 4.214628 4.833507 4.339713 4.865853 21 H 3.433981 4.677540 4.929867 4.821456 5.547340 22 H 2.029369 2.796425 2.673749 3.086780 3.789604 23 H 2.104332 2.696431 3.092107 2.440215 3.683268 11 12 13 14 15 11 H 0.000000 12 O 4.059414 0.000000 13 H 4.588754 0.965080 0.000000 14 H 4.744517 0.965215 1.525723 0.000000 15 H 1.730881 2.554180 3.034272 3.374985 0.000000 16 H 2.279015 4.311840 4.446790 5.016472 2.772405 17 H 2.957889 2.836232 2.793053 3.536406 2.344534 18 H 3.881963 3.448587 3.716042 3.564287 3.728765 19 H 3.943731 4.809943 4.950395 5.136894 4.327358 20 H 2.931511 5.424433 5.942212 5.759786 4.129907 21 H 4.216362 5.418056 5.938729 5.472107 4.938995 22 H 3.744571 3.823200 4.602846 3.689291 3.849102 23 H 3.394137 5.035742 5.851693 5.102403 4.176861 16 17 18 19 20 16 H 0.000000 17 H 1.750294 0.000000 18 H 3.030447 2.362058 0.000000 19 H 2.361685 2.636786 1.754098 0.000000 20 H 2.861848 3.829548 3.060562 2.522149 0.000000 21 H 3.935320 4.286946 2.495440 2.494218 1.755128 22 H 4.389324 4.074674 2.618370 3.807004 3.067851 23 H 4.531409 4.831999 3.769505 4.339397 2.500890 21 22 23 21 H 0.000000 22 H 2.437467 0.000000 23 H 2.558596 1.727573 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0168622 1.5910146 1.1441649 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.0188994412 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.29D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000268 -0.000048 -0.000087 Rot= 1.000000 -0.000016 0.000031 -0.000085 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8177403. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 268. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1624 241. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 268. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1269 575. Error on total polarization charges = 0.01046 SCF Done: E(RB3LYP) = -350.919473503 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10983898D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000064336 0.000142312 0.000092593 2 6 -0.000110252 -0.000101184 0.000016118 3 6 0.000017049 -0.000138426 -0.000344236 4 6 -0.000383084 0.000361157 0.000219863 5 6 -0.000999679 0.001378688 0.000622050 6 6 -0.000401588 0.000718752 0.000364020 7 6 0.000446922 -0.000448504 0.000202240 8 1 0.000313197 0.000055496 0.000174925 9 1 0.000105662 -0.000318110 -0.000099185 10 1 -0.000113786 0.000055268 0.000017001 11 1 -0.000086150 0.000097988 0.000112054 12 8 0.000790389 -0.002003627 -0.001073017 13 1 0.000002953 0.000043239 -0.000037438 14 1 0.000387156 0.000079779 -0.000232574 15 1 -0.000093310 0.000145491 0.000053828 16 1 -0.000014780 -0.000019777 0.000074641 17 1 -0.000031315 0.000039290 -0.000034875 18 1 0.000006269 0.000019445 -0.000091271 19 1 0.000033554 -0.000071115 -0.000034812 20 1 -0.000009529 -0.000015860 0.000019038 21 1 -0.000001717 -0.000017507 -0.000009765 22 1 0.000065378 0.000037259 0.000003694 23 1 0.000012326 -0.000040054 -0.000014893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002003627 RMS 0.000407004 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001493( 1) 3 C 2 -0.000006( 2) 1 -0.002896( 23) 4 C 3 -0.000122( 3) 2 0.000743( 24) 1 -0.007861( 44) 0 5 C 4 0.000870( 4) 3 -0.001435( 25) 2 -0.004686( 45) 0 6 C 1 -0.000175( 5) 2 -0.004562( 26) 3 -0.004612( 46) 0 7 C 6 -0.000397( 6) 1 0.000230( 27) 2 -0.003649( 47) 0 8 H 7 -0.000022( 7) 6 -0.000364( 28) 1 -0.000622( 48) 0 9 H 7 -0.000122( 8) 6 0.000215( 29) 1 -0.000598( 49) 0 10 H 7 -0.000031( 9) 6 0.000011( 30) 1 -0.000236( 50) 0 11 H 6 0.000151( 10) 1 -0.000190( 31) 2 0.000008( 51) 0 12 O 5 0.002433( 11) 6 -0.003930( 32) 1 -0.000219( 52) 0 13 H 12 -0.000021( 12) 5 0.000004( 33) 6 -0.000085( 53) 0 14 H 12 -0.000111( 13) 5 0.000765( 34) 6 0.000243( 54) 0 15 H 5 0.000015( 14) 6 -0.000001( 35) 1 0.000329( 55) 0 16 H 4 0.000025( 15) 3 -0.000128( 36) 2 0.000081( 56) 0 17 H 4 -0.000040( 16) 3 0.000092( 37) 2 0.000025( 57) 0 18 H 3 0.000013( 17) 2 -0.000069( 38) 1 0.000168( 58) 0 19 H 3 -0.000035( 18) 2 0.000069( 39) 1 0.000137( 59) 0 20 H 2 -0.000002( 19) 1 0.000043( 40) 6 0.000032( 60) 0 21 H 2 0.000012( 20) 1 -0.000030( 41) 6 0.000015( 61) 0 22 H 1 -0.000014( 21) 2 0.000003( 42) 3 -0.000143( 62) 0 23 H 1 -0.000012( 22) 2 0.000042( 43) 3 -0.000072( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007860881 RMS 0.001675008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.71D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.14D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.98D-08 Maximum DWI energy std dev = 0.000000020 at pt 65 Maximum DWI gradient std dev = 0.043385515 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07088 NET REACTION COORDINATE UP TO THIS POINT = 2.97651 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513282 -0.584615 -0.185274 2 6 0 -1.525612 -0.587244 1.342855 3 6 0 -0.095109 -0.610377 1.882182 4 6 0 0.695319 0.626571 1.434613 5 6 0 0.341193 1.115812 0.017622 6 6 0 -0.578833 0.362398 -0.803847 7 6 0 -0.629025 0.598455 -2.252248 8 1 0 -0.231569 -0.307977 -2.732128 9 1 0 -1.657875 0.695706 -2.604054 10 1 0 -0.018323 1.442216 -2.564891 11 1 0 -0.314745 2.022107 0.093673 12 8 0 2.510087 -0.664895 -1.070176 13 1 0 3.343854 -0.671129 -0.584198 14 1 0 2.430354 -1.559668 -1.423230 15 1 0 1.191621 1.474857 -0.560285 16 1 0 0.530186 1.449224 2.132058 17 1 0 1.763748 0.412014 1.449337 18 1 0 0.401753 -1.516282 1.521488 19 1 0 -0.099860 -0.666295 2.971559 20 1 0 -2.055266 0.299551 1.703042 21 1 0 -2.087789 -1.455266 1.688327 22 1 0 -1.170563 -1.564140 -0.567693 23 1 0 -2.504583 -0.468693 -0.635210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528181 0.000000 3 C 2.507240 1.528969 0.000000 4 C 2.994816 2.532647 1.534645 0.000000 5 C 2.524222 2.853350 2.578115 1.540333 0.000000 6 C 1.467196 2.531115 2.897419 2.589200 1.445300 7 C 2.540462 3.890311 4.340491 3.917604 2.522160 8 H 2.864574 4.284627 4.626222 4.369695 3.149025 9 H 2.740552 4.152294 4.926906 4.674733 3.323544 10 H 3.464900 4.654150 4.898520 4.143742 2.627768 11 H 2.882586 3.136139 3.190138 2.183087 1.121342 12 O 4.120315 4.702723 3.937821 3.351900 3.009705 13 H 4.874259 5.237582 4.232398 3.574124 3.545606 14 H 4.246826 4.924074 4.266716 3.994653 3.687661 15 H 3.420315 3.906092 3.459700 2.223853 1.089090 16 H 3.698958 2.999391 2.166885 1.091080 2.148888 17 H 3.795280 3.439439 2.165177 1.089859 2.137476 18 H 2.729176 2.147034 1.094366 2.164613 3.032030 19 H 3.459773 2.166031 1.090821 2.160096 3.477956 20 H 2.154352 1.093926 2.168473 2.782933 3.041371 21 H 2.144405 1.090347 2.173060 3.484840 3.911733 22 H 1.105971 2.174990 2.840450 3.505704 3.132115 23 H 1.094787 2.210245 3.487535 3.965242 3.321940 6 7 8 9 10 6 C 0.000000 7 C 1.468369 0.000000 8 H 2.070812 1.099944 0.000000 9 H 2.125128 1.091676 1.748752 0.000000 10 H 2.140433 1.087491 1.771050 1.801928 0.000000 11 H 1.905235 2.762047 3.663517 3.292578 2.737170 12 O 3.266142 3.584323 3.225856 4.644989 3.614823 13 H 4.062498 4.491993 4.186780 5.564651 4.437747 14 H 3.623973 3.834654 3.219593 4.816085 4.038653 15 H 2.105087 2.635445 3.149740 3.592171 2.341682 16 H 3.321243 4.614078 5.227650 5.271257 4.728873 17 H 3.250690 4.411560 4.688745 5.312059 4.511222 18 H 3.146136 4.446988 4.467029 5.114201 5.062378 19 H 3.942248 5.400719 5.716448 5.947261 5.924926 20 H 2.910034 4.215190 4.833808 4.343493 4.865191 21 H 3.433917 4.676954 4.929731 4.820378 5.546888 22 H 2.029153 2.794245 2.672907 3.080769 3.788751 23 H 2.104202 2.696541 3.096690 2.439074 3.681947 11 12 13 14 15 11 H 0.000000 12 O 4.068685 0.000000 13 H 4.593296 0.965080 0.000000 14 H 4.760848 0.965206 1.525764 0.000000 15 H 1.730977 2.564543 3.039396 3.389317 0.000000 16 H 2.279719 4.317848 4.448671 5.030322 2.772519 17 H 2.958101 2.839842 2.793779 3.547328 2.344258 18 H 3.882296 3.447702 3.715395 3.576097 3.728885 19 H 3.944098 4.811179 4.950010 5.149201 4.327399 20 H 2.930304 5.428014 5.943415 5.775038 4.128713 21 H 4.216484 5.419824 5.939864 5.486922 4.939272 22 H 3.745797 3.822081 4.601923 3.701157 3.849086 23 H 3.395695 5.037321 5.852161 5.115155 4.176712 16 17 18 19 20 16 H 0.000000 17 H 1.750311 0.000000 18 H 3.030432 2.361898 0.000000 19 H 2.361598 2.636844 1.754081 0.000000 20 H 2.861881 3.829084 3.060581 2.523015 0.000000 21 H 3.935322 4.286979 2.495872 2.494197 1.755180 22 H 4.388800 4.072318 2.615176 3.805107 3.067945 23 H 4.532769 4.831111 3.767702 4.339415 2.501901 21 22 23 21 H 0.000000 22 H 2.437783 0.000000 23 H 2.558490 1.727476 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0158635 1.5886194 1.1438916 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.9416390007 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.32D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000254 -0.000023 -0.000078 Rot= 1.000000 -0.000018 0.000034 -0.000090 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8147712. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1609 151. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1515 118. Error on total polarization charges = 0.01046 SCF Done: E(RB3LYP) = -350.919553135 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10980278D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000021526 0.000158935 0.000090900 2 6 -0.000083541 -0.000114093 0.000029404 3 6 0.000031215 -0.000105205 -0.000289317 4 6 -0.000374218 0.000365611 0.000222098 5 6 -0.000931683 0.001223814 0.000573254 6 6 -0.000347025 0.000621930 0.000318722 7 6 0.000458497 -0.000388771 0.000167246 8 1 0.000322519 0.000087796 0.000168523 9 1 0.000120204 -0.000323832 -0.000097191 10 1 -0.000129399 0.000066347 0.000025859 11 1 -0.000095903 0.000074559 0.000103489 12 8 0.000707875 -0.001900872 -0.001046202 13 1 -0.000004000 0.000040659 -0.000036028 14 1 0.000364829 0.000083836 -0.000217705 15 1 -0.000091682 0.000145489 0.000053865 16 1 -0.000021334 -0.000012500 0.000066817 17 1 -0.000029117 0.000044105 -0.000025769 18 1 0.000009978 0.000020741 -0.000079938 19 1 0.000030707 -0.000062172 -0.000029367 20 1 -0.000009666 -0.000019071 0.000021534 21 1 0.000002813 -0.000020073 -0.000008959 22 1 0.000041968 0.000032347 -0.000003162 23 1 0.000005435 -0.000019578 -0.000008069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001900872 RMS 0.000379551 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001423( 1) 3 C 2 0.000009( 2) 1 -0.002801( 23) 4 C 3 -0.000166( 3) 2 0.000588( 24) 1 -0.008136( 44) 0 5 C 4 0.000881( 4) 3 -0.001627( 25) 2 -0.004754( 45) 0 6 C 1 -0.000124( 5) 2 -0.004743( 26) 3 -0.004691( 46) 0 7 C 6 -0.000355( 6) 1 0.000497( 27) 2 -0.003526( 47) 0 8 H 7 -0.000043( 7) 6 -0.000328( 28) 1 -0.000660( 48) 0 9 H 7 -0.000137( 8) 6 0.000220( 29) 1 -0.000605( 49) 0 10 H 7 -0.000034( 9) 6 -0.000001( 30) 1 -0.000274( 50) 0 11 H 6 0.000129( 10) 1 -0.000218( 31) 2 -0.000011( 51) 0 12 O 5 0.002276( 11) 6 -0.003964( 32) 1 -0.000143( 52) 0 13 H 12 -0.000026( 12) 5 0.000000( 33) 6 -0.000077( 53) 0 14 H 12 -0.000113( 13) 5 0.000718( 34) 6 0.000232( 54) 0 15 H 5 0.000016( 14) 6 0.000001( 35) 1 0.000327( 55) 0 16 H 4 0.000029( 15) 3 -0.000120( 36) 2 0.000059( 56) 0 17 H 4 -0.000037( 16) 3 0.000094( 37) 2 0.000006( 57) 0 18 H 3 0.000010( 17) 2 -0.000051( 38) 1 0.000154( 58) 0 19 H 3 -0.000030( 18) 2 0.000063( 39) 1 0.000120( 59) 0 20 H 2 -0.000003( 19) 1 0.000050( 40) 6 0.000036( 60) 0 21 H 2 0.000012( 20) 1 -0.000028( 41) 6 0.000025( 61) 0 22 H 1 -0.000015( 21) 2 0.000018( 42) 3 -0.000097( 62) 0 23 H 1 -0.000005( 22) 2 0.000022( 43) 3 -0.000036( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008136482 RMS 0.001702535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.65D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 1.10D-05 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.65D-08 Maximum DWI energy std dev = 0.000000024 at pt 57 Maximum DWI gradient std dev = 0.047364107 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07089 NET REACTION COORDINATE UP TO THIS POINT = 3.04740 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513277 -0.584128 -0.185016 2 6 0 -1.525821 -0.587595 1.342955 3 6 0 -0.095004 -0.610640 1.881405 4 6 0 0.694238 0.627640 1.435259 5 6 0 0.338566 1.119183 0.019235 6 6 0 -0.579764 0.364098 -0.802955 7 6 0 -0.627617 0.597474 -2.251664 8 1 0 -0.219280 -0.306506 -2.727358 9 1 0 -1.655678 0.684543 -2.608112 10 1 0 -0.022507 1.445457 -2.563930 11 1 0 -0.318242 2.024468 0.097152 12 8 0 2.511540 -0.668657 -1.072356 13 1 0 3.344466 -0.669638 -0.584902 14 1 0 2.442033 -1.561475 -1.432424 15 1 0 1.188506 1.479915 -0.558477 16 1 0 0.529341 1.448935 2.134326 17 1 0 1.762800 0.413599 1.448552 18 1 0 0.402193 -1.515610 1.518837 19 1 0 -0.098844 -0.668339 2.970683 20 1 0 -2.055607 0.298844 1.703820 21 1 0 -2.087626 -1.456013 1.688026 22 1 0 -1.169445 -1.563082 -0.567917 23 1 0 -2.504505 -0.469070 -0.635372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528027 0.000000 3 C 2.506451 1.528953 0.000000 4 C 2.994461 2.532584 1.534694 0.000000 5 C 2.524343 2.853290 2.578361 1.540532 0.000000 6 C 1.467115 2.530943 2.896704 2.588848 1.445503 7 C 2.540002 3.890044 4.338833 3.916836 2.522434 8 H 2.866183 4.284100 4.620459 4.362857 3.144448 9 H 2.738831 4.152845 4.926354 4.676985 3.326991 10 H 3.464224 4.653709 4.898346 4.144401 2.628607 11 H 2.883141 3.135784 3.190170 2.183294 1.121164 12 O 4.122338 4.705379 3.939815 3.357247 3.018238 13 H 4.874924 5.238613 4.232742 3.575987 3.549690 14 H 4.260951 4.939133 4.280433 4.008817 3.703757 15 H 3.420435 3.906099 3.459890 2.223883 1.089163 16 H 3.699322 2.999569 2.166939 1.091060 2.149125 17 H 3.794296 3.439268 2.165147 1.089869 2.137577 18 H 2.727599 2.146948 1.094363 2.164670 3.032323 19 H 3.459212 2.166168 1.090812 2.160108 3.478161 20 H 2.154405 1.093924 2.168562 2.782423 3.040204 21 H 2.144375 1.090343 2.173153 3.484863 3.911892 22 H 1.105976 2.174859 2.839145 3.505038 3.132633 23 H 1.094803 2.210350 3.487105 3.965128 3.321763 6 7 8 9 10 6 C 0.000000 7 C 1.468166 0.000000 8 H 2.069538 1.100092 0.000000 9 H 2.125762 1.091579 1.749182 0.000000 10 H 2.140306 1.087541 1.770538 1.802274 0.000000 11 H 1.906676 2.765676 3.663481 3.301906 2.739356 12 O 3.270371 3.584433 3.213652 4.642780 3.621556 13 H 4.063956 4.490112 4.173998 5.561350 4.441473 14 H 3.638038 3.841219 3.214714 4.818513 4.049186 15 H 2.105135 2.635125 3.142802 3.594857 2.342985 16 H 3.321837 4.615240 5.222832 5.277245 4.730556 17 H 3.249514 4.409024 4.678185 5.311866 4.511326 18 H 3.144560 4.443231 4.458512 5.109521 5.061351 19 H 3.941770 5.399517 5.710788 5.947854 5.925023 20 H 2.909689 4.215944 4.834654 4.347581 4.864350 21 H 3.433866 4.676493 4.930284 4.819269 5.546384 22 H 2.029036 2.792236 2.673011 3.074189 3.788251 23 H 2.104016 2.696781 3.102433 2.437834 3.680363 11 12 13 14 15 11 H 0.000000 12 O 4.077786 0.000000 13 H 4.597699 0.965079 0.000000 14 H 4.776788 0.965196 1.525795 0.000000 15 H 1.731091 2.575045 3.044576 3.403699 0.000000 16 H 2.280287 4.323901 4.450560 5.044072 2.772480 17 H 2.958363 2.843742 2.794639 3.558412 2.344143 18 H 3.882314 3.446876 3.714613 3.587895 3.729167 19 H 3.944176 4.812512 4.949602 5.161501 4.327497 20 H 2.928753 5.431579 5.944492 5.790127 4.127612 21 H 4.216082 5.421436 5.940725 5.501467 4.939584 22 H 3.746649 3.821532 4.601513 3.713509 3.849656 23 H 3.396185 5.038998 5.852627 5.128048 4.176456 16 17 18 19 20 16 H 0.000000 17 H 1.750322 0.000000 18 H 3.030432 2.361786 0.000000 19 H 2.361558 2.636890 1.754070 0.000000 20 H 2.861817 3.828650 3.060595 2.523749 0.000000 21 H 3.935279 4.287024 2.496273 2.494172 1.755220 22 H 4.388648 4.070807 2.612822 3.803740 3.068035 23 H 4.533673 4.830293 3.766266 4.339417 2.502602 21 22 23 21 H 0.000000 22 H 2.437990 0.000000 23 H 2.558519 1.727367 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0149611 1.5862261 1.1436019 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.8656652468 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.34D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000241 -0.000002 -0.000070 Rot= 1.000000 -0.000020 0.000036 -0.000094 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1391 383. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1294 554. Error on total polarization charges = 0.01046 SCF Done: E(RB3LYP) = -350.919629061 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10968668D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000014798 0.000171326 0.000088063 2 6 -0.000061060 -0.000126145 0.000038440 3 6 0.000042508 -0.000078471 -0.000243813 4 6 -0.000363364 0.000366152 0.000222294 5 6 -0.000869398 0.001095949 0.000530011 6 6 -0.000301958 0.000540446 0.000281943 7 6 0.000467590 -0.000344399 0.000136685 8 1 0.000327431 0.000117664 0.000163281 9 1 0.000134707 -0.000329880 -0.000094293 10 1 -0.000145433 0.000073439 0.000033393 11 1 -0.000100219 0.000057159 0.000095551 12 8 0.000633412 -0.001799951 -0.001016585 13 1 -0.000009133 0.000038715 -0.000034677 14 1 0.000342835 0.000086372 -0.000203363 15 1 -0.000089129 0.000142060 0.000052994 16 1 -0.000026028 -0.000006907 0.000060373 17 1 -0.000027256 0.000047359 -0.000018567 18 1 0.000013012 0.000021424 -0.000070261 19 1 0.000028066 -0.000054538 -0.000024769 20 1 -0.000009639 -0.000021759 0.000023297 21 1 0.000006505 -0.000022196 -0.000008349 22 1 0.000021450 0.000028155 -0.000009378 23 1 -0.000000102 -0.000001973 -0.000002272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799951 RMS 0.000355635 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001359( 1) 3 C 2 0.000021( 2) 1 -0.002714( 23) 4 C 3 -0.000195( 3) 2 0.000459( 24) 1 -0.008272( 44) 0 5 C 4 0.000886( 4) 3 -0.001755( 25) 2 -0.004760( 45) 0 6 C 1 -0.000084( 5) 2 -0.004850( 26) 3 -0.004719( 46) 0 7 C 6 -0.000320( 6) 1 0.000698( 27) 2 -0.003422( 47) 0 8 H 7 -0.000065( 7) 6 -0.000294( 28) 1 -0.000689( 48) 0 9 H 7 -0.000152( 8) 6 0.000223( 29) 1 -0.000612( 49) 0 10 H 7 -0.000041( 9) 6 -0.000010( 30) 1 -0.000307( 50) 0 11 H 6 0.000111( 10) 1 -0.000232( 31) 2 -0.000022( 51) 0 12 O 5 0.002127( 11) 6 -0.003964( 32) 1 -0.000074( 52) 0 13 H 12 -0.000030( 12) 5 -0.000003( 33) 6 -0.000070( 53) 0 14 H 12 -0.000113( 13) 5 0.000672( 34) 6 0.000220( 54) 0 15 H 5 0.000016( 14) 6 0.000002( 35) 1 0.000319( 55) 0 16 H 4 0.000031( 15) 3 -0.000113( 36) 2 0.000042( 56) 0 17 H 4 -0.000035( 16) 3 0.000095( 37) 2 -0.000009( 57) 0 18 H 3 0.000008( 17) 2 -0.000035( 38) 1 0.000141( 58) 0 19 H 3 -0.000025( 18) 2 0.000057( 39) 1 0.000105( 59) 0 20 H 2 -0.000005( 19) 1 0.000055( 40) 6 0.000038( 60) 0 21 H 2 0.000012( 20) 1 -0.000027( 41) 6 0.000034( 61) 0 22 H 1 -0.000015( 21) 2 0.000032( 42) 3 -0.000057( 62) 0 23 H 1 0.000001( 22) 2 0.000005( 43) 3 -0.000004( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008271585 RMS 0.001711831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.50D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 9.97D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.26D-08 Maximum DWI energy std dev = 0.000000019 at pt 41 Maximum DWI gradient std dev = 0.051682893 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07089 NET REACTION COORDINATE UP TO THIS POINT = 3.11829 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513373 -0.583590 -0.184760 2 6 0 -1.525978 -0.587996 1.343082 3 6 0 -0.094862 -0.610844 1.880718 4 6 0 0.693145 0.628754 1.435931 5 6 0 0.336006 1.122343 0.020796 6 6 0 -0.580612 0.365644 -0.802125 7 6 0 -0.626129 0.596575 -2.251112 8 1 0 -0.206118 -0.304375 -2.722728 9 1 0 -1.653283 0.672741 -2.612320 10 1 0 -0.027232 1.449267 -2.562743 11 1 0 -0.321999 2.026417 0.100511 12 8 0 2.512900 -0.672366 -1.074564 13 1 0 3.344932 -0.668152 -0.585610 14 1 0 2.453487 -1.563116 -1.441459 15 1 0 1.185376 1.485050 -0.556641 16 1 0 0.528317 1.448789 2.136465 17 1 0 1.761861 0.415357 1.447963 18 1 0 0.402745 -1.514878 1.516391 19 1 0 -0.097870 -0.670224 2.969900 20 1 0 -2.055964 0.298019 1.704688 21 1 0 -2.087337 -1.456866 1.687730 22 1 0 -1.168976 -1.562073 -0.568347 23 1 0 -2.504566 -0.468878 -0.635333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527900 0.000000 3 C 2.505816 1.528943 0.000000 4 C 2.994184 2.532510 1.534729 0.000000 5 C 2.524413 2.853188 2.578544 1.540709 0.000000 6 C 1.467048 2.530821 2.896054 2.588547 1.445676 7 C 2.539646 3.889880 4.337295 3.916096 2.522638 8 H 2.868477 4.284073 4.614977 4.355898 3.139482 9 H 2.736968 4.153417 4.925816 4.679317 3.330573 10 H 3.463513 4.653186 4.898262 4.145067 2.629353 11 H 2.883208 3.135077 3.189965 2.183422 1.121016 12 O 4.124379 4.707936 3.941814 3.362589 3.026493 13 H 4.875547 5.239470 4.232995 3.577788 3.553482 14 H 4.274896 4.953854 4.293922 4.022744 3.719356 15 H 3.420645 3.906137 3.460130 2.223933 1.089229 16 H 3.699614 2.999680 2.166990 1.091043 2.149326 17 H 3.793525 3.439128 2.165130 1.089879 2.137684 18 H 2.726301 2.146886 1.094361 2.164708 3.032522 19 H 3.458762 2.166285 1.090803 2.160117 3.478326 20 H 2.154450 1.093923 2.168626 2.781944 3.039164 21 H 2.144356 1.090340 2.173235 3.484866 3.911978 22 H 1.105974 2.174819 2.838394 3.504904 3.133393 23 H 1.094824 2.210419 3.486738 3.964882 3.321346 6 7 8 9 10 6 C 0.000000 7 C 1.467980 0.000000 8 H 2.068305 1.100247 0.000000 9 H 2.126439 1.091475 1.749638 0.000000 10 H 2.140150 1.087600 1.769987 1.802635 0.000000 11 H 1.907826 2.768948 3.662881 3.311225 2.740969 12 O 3.274370 3.584408 3.200768 4.640160 3.628811 13 H 4.065157 4.488068 4.160475 5.557670 4.445672 14 H 3.651659 3.847576 3.209295 4.820325 4.060258 15 H 2.105242 2.634800 3.135320 3.597729 2.344386 16 H 3.322384 4.616259 5.217732 5.283237 4.731932 17 H 3.248468 4.406642 4.667506 5.311813 4.511716 18 H 3.143066 4.439695 4.450411 5.104820 5.060668 19 H 3.941349 5.398408 5.705399 5.948449 5.925147 20 H 2.909527 4.216861 4.835992 4.351911 4.863341 21 H 3.433823 4.676134 4.931466 4.818098 5.545823 22 H 2.029019 2.790366 2.673996 3.067047 3.788055 23 H 2.103770 2.697120 3.109203 2.436484 3.678501 11 12 13 14 15 11 H 0.000000 12 O 4.086671 0.000000 13 H 4.601940 0.965076 0.000000 14 H 4.792259 0.965183 1.525815 0.000000 15 H 1.731215 2.585538 3.049721 3.417942 0.000000 16 H 2.280746 4.329962 4.452466 5.057607 2.772338 17 H 2.958651 2.847866 2.795626 3.569518 2.344144 18 H 3.882105 3.446102 3.713733 3.599547 3.729549 19 H 3.944047 4.813918 4.949196 5.173660 4.327634 20 H 2.927008 5.435108 5.945471 5.804930 4.126612 21 H 4.215323 5.422903 5.941354 5.515631 4.939911 22 H 3.747267 3.821523 4.601603 3.726199 3.850723 23 H 3.395816 5.040763 5.853102 5.140961 4.176086 16 17 18 19 20 16 H 0.000000 17 H 1.750328 0.000000 18 H 3.030443 2.361712 0.000000 19 H 2.361555 2.636926 1.754065 0.000000 20 H 2.861679 3.828245 3.060605 2.524359 0.000000 21 H 3.935205 4.287077 2.496644 2.494142 1.755248 22 H 4.388861 4.070078 2.611258 3.802875 3.068124 23 H 4.534169 4.829533 3.765168 4.339405 2.503014 21 22 23 21 H 0.000000 22 H 2.438102 0.000000 23 H 2.558677 1.727242 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0141458 1.5838482 1.1433005 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.7910988949 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.35D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000228 0.000016 -0.000064 Rot= 1.000000 -0.000021 0.000037 -0.000097 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1294 552. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1258 571. Error on total polarization charges = 0.01046 SCF Done: E(RB3LYP) = -350.919701856 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10950497D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.67D-01 1.53D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 7.49D-03 1.27D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.46D-05 1.22D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.16D-07 5.31D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.72D-10 1.43D-06. 35 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.32D-13 5.30D-08. 6 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.04D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 371 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044953 0.000180618 0.000084709 2 6 -0.000042573 -0.000137212 0.000044443 3 6 0.000051619 -0.000057747 -0.000207285 4 6 -0.000351580 0.000363742 0.000220710 5 6 -0.000811825 0.000989779 0.000491017 6 6 -0.000264315 0.000471901 0.000251785 7 6 0.000469591 -0.000312193 0.000109632 8 1 0.000330900 0.000144289 0.000160120 9 1 0.000148765 -0.000334001 -0.000090351 10 1 -0.000160636 0.000076209 0.000039114 11 1 -0.000100631 0.000044326 0.000088021 12 8 0.000566883 -0.001697070 -0.000982183 13 1 -0.000012344 0.000037073 -0.000033507 14 1 0.000321248 0.000083946 -0.000191372 15 1 -0.000085710 0.000136361 0.000051563 16 1 -0.000029377 -0.000002722 0.000054800 17 1 -0.000025660 0.000049417 -0.000012790 18 1 0.000015361 0.000021763 -0.000062089 19 1 0.000025746 -0.000048116 -0.000021075 20 1 -0.000009520 -0.000024014 0.000024552 21 1 0.000009517 -0.000023953 -0.000007935 22 1 0.000003701 0.000024875 -0.000014644 23 1 -0.000004208 0.000012729 0.000002764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697070 RMS 0.000333991 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001300( 1) 3 C 2 0.000030( 2) 1 -0.002629( 23) 4 C 3 -0.000211( 3) 2 0.000352( 24) 1 -0.008282( 44) 0 5 C 4 0.000883( 4) 3 -0.001828( 25) 2 -0.004713( 45) 0 6 C 1 -0.000055( 5) 2 -0.004889( 26) 3 -0.004704( 46) 0 7 C 6 -0.000293( 6) 1 0.000838( 27) 2 -0.003332( 47) 0 8 H 7 -0.000085( 7) 6 -0.000266( 28) 1 -0.000714( 48) 0 9 H 7 -0.000167( 8) 6 0.000224( 29) 1 -0.000615( 49) 0 10 H 7 -0.000049( 9) 6 -0.000013( 30) 1 -0.000334( 50) 0 11 H 6 0.000096( 10) 1 -0.000236( 31) 2 -0.000029( 51) 0 12 O 5 0.001986( 11) 6 -0.003927( 32) 1 -0.000010( 52) 0 13 H 12 -0.000032( 12) 5 -0.000005( 33) 6 -0.000065( 53) 0 14 H 12 -0.000109( 13) 5 0.000629( 34) 6 0.000209( 54) 0 15 H 5 0.000015( 14) 6 0.000003( 35) 1 0.000307( 55) 0 16 H 4 0.000032( 15) 3 -0.000106( 36) 2 0.000028( 56) 0 17 H 4 -0.000032( 16) 3 0.000095( 37) 2 -0.000020( 57) 0 18 H 3 0.000007( 17) 2 -0.000023( 38) 1 0.000129( 58) 0 19 H 3 -0.000022( 18) 2 0.000053( 39) 1 0.000093( 59) 0 20 H 2 -0.000006( 19) 1 0.000059( 40) 6 0.000040( 60) 0 21 H 2 0.000012( 20) 1 -0.000026( 41) 6 0.000040( 61) 0 22 H 1 -0.000016( 21) 2 0.000045( 42) 3 -0.000023( 62) 0 23 H 1 0.000005( 22) 2 -0.000010( 43) 3 0.000023( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008282283 RMS 0.001703498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.32D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 8.80D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.12D-08 Maximum DWI energy std dev = 0.000000007 at pt 10 Maximum DWI gradient std dev = 0.041107944 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 3.18919 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513561 -0.583007 -0.184506 2 6 0 -1.526087 -0.588445 1.343228 3 6 0 -0.094691 -0.610996 1.880113 4 6 0 0.692050 0.629897 1.436620 5 6 0 0.333531 1.125306 0.022294 6 6 0 -0.581387 0.367050 -0.801351 7 6 0 -0.624593 0.595739 -2.250590 8 1 0 -0.192204 -0.301528 -2.718180 9 1 0 -1.650625 0.660325 -2.616631 10 1 0 -0.032549 1.453533 -2.561394 11 1 0 -0.325844 2.028062 0.103703 12 8 0 2.514144 -0.676004 -1.076757 13 1 0 3.345238 -0.666621 -0.586314 14 1 0 2.464818 -1.564473 -1.450442 15 1 0 1.182297 1.490109 -0.554817 16 1 0 0.527149 1.448767 2.138474 17 1 0 1.760937 0.417242 1.447554 18 1 0 0.403392 -1.514106 1.514154 19 1 0 -0.096947 -0.671944 2.969202 20 1 0 -2.056329 0.297091 1.705630 21 1 0 -2.086938 -1.457812 1.687439 22 1 0 -1.169120 -1.561121 -0.568980 23 1 0 -2.504753 -0.468159 -0.635118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527794 0.000000 3 C 2.505319 1.528937 0.000000 4 C 2.993978 2.532431 1.534751 0.000000 5 C 2.524450 2.853066 2.578684 1.540872 0.000000 6 C 1.466988 2.530741 2.895461 2.588290 1.445828 7 C 2.539372 3.889796 4.335864 3.915385 2.522786 8 H 2.871362 4.284460 4.609726 4.348772 3.134078 9 H 2.734939 4.153964 4.925230 4.681655 3.334217 10 H 3.462729 4.652569 4.898278 4.145786 2.630056 11 H 2.882953 3.134185 3.189623 2.183493 1.120879 12 O 4.126399 4.710357 3.943771 3.367859 3.034420 13 H 4.876102 5.240138 4.233139 3.579473 3.556935 14 H 4.288749 4.968354 4.307296 4.036471 3.734468 15 H 3.420905 3.906188 3.460379 2.223990 1.089286 16 H 3.699843 2.999738 2.167040 1.091027 2.149496 17 H 3.792948 3.439014 2.165118 1.089891 2.137805 18 H 2.725270 2.146847 1.094358 2.164736 3.032659 19 H 3.458407 2.166381 1.090796 2.160119 3.478461 20 H 2.154480 1.093923 2.168661 2.781494 3.038254 21 H 2.144346 1.090337 2.173308 3.484854 3.912016 22 H 1.105969 2.174871 2.838167 3.505274 3.134399 23 H 1.094853 2.210454 3.486429 3.964514 3.320719 6 7 8 9 10 6 C 0.000000 7 C 1.467808 0.000000 8 H 2.067049 1.100312 0.000000 9 H 2.127092 1.091282 1.749990 0.000000 10 H 2.139958 1.087624 1.769268 1.802886 0.000000 11 H 1.908766 2.771913 3.661676 3.320537 2.742052 12 O 3.278128 3.584255 3.187290 4.637055 3.636581 13 H 4.066092 4.485859 4.146280 5.553523 4.450331 14 H 3.664896 3.853728 3.203429 4.821472 4.071784 15 H 2.105379 2.634464 3.127195 3.600703 2.345963 16 H 3.322881 4.617148 5.212301 5.289174 4.733080 17 H 3.247549 4.404417 4.656686 5.311821 4.512445 18 H 3.141671 4.436383 4.442716 5.100050 5.060337 19 H 3.940973 5.397376 5.700228 5.948982 5.925310 20 H 2.909520 4.217907 4.837706 4.356429 4.862154 21 H 3.433785 4.675852 4.933202 4.816834 5.545180 22 H 2.029105 2.788613 2.675817 3.059337 3.788093 23 H 2.103460 2.697523 3.116857 2.435037 3.676307 11 12 13 14 15 11 H 0.000000 12 O 4.095240 0.000000 13 H 4.605896 0.965060 0.000000 14 H 4.807231 0.965117 1.525778 0.000000 15 H 1.731338 2.595820 3.054634 3.431833 0.000000 16 H 2.281112 4.335956 4.454319 5.070947 2.772138 17 H 2.958941 2.852131 2.796674 3.580646 2.344218 18 H 3.881766 3.445361 3.712769 3.611211 3.729965 19 H 3.943795 4.815351 4.948774 5.185798 4.327777 20 H 2.925237 5.438549 5.946316 5.819535 4.125726 21 H 4.214379 5.424201 5.941756 5.529571 4.940227 22 H 3.747779 3.822003 4.602158 3.739317 3.852190 23 H 3.394793 5.042576 5.853560 5.153959 4.175596 16 17 18 19 20 16 H 0.000000 17 H 1.750328 0.000000 18 H 3.030463 2.361666 0.000000 19 H 2.361572 2.636944 1.754064 0.000000 20 H 2.861480 3.827866 3.060608 2.524841 0.000000 21 H 3.935109 4.287133 2.496985 2.494107 1.755265 22 H 4.389426 4.070081 2.610450 3.802489 3.068215 23 H 4.534297 4.828827 3.764396 4.339376 2.503156 21 22 23 21 H 0.000000 22 H 2.438132 0.000000 23 H 2.558955 1.727094 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0134183 1.5815130 1.1429957 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.7196532030 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.37D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000216 0.000034 -0.000060 Rot= 1.000000 -0.000022 0.000038 -0.000100 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8227008. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1267 520. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1485 1082. Error on total polarization charges = 0.01046 SCF Done: E(RB3LYP) = -350.919772009 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10926176D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000071360 0.000187001 0.000079370 2 6 -0.000027403 -0.000146916 0.000048314 3 6 0.000058219 -0.000041432 -0.000177510 4 6 -0.000339692 0.000359407 0.000216755 5 6 -0.000756094 0.000896061 0.000455676 6 6 -0.000232852 0.000416646 0.000229877 7 6 0.000477170 -0.000271679 0.000126082 8 1 0.000356937 0.000119155 0.000137085 9 1 0.000110789 -0.000333776 -0.000101651 10 1 -0.000157377 0.000100533 0.000040186 11 1 -0.000100165 0.000037995 0.000081579 12 8 0.000501532 -0.001551521 -0.000932118 13 1 -0.000004547 0.000037401 -0.000026428 14 1 0.000295572 0.000033358 -0.000200688 15 1 -0.000080808 0.000130953 0.000048321 16 1 -0.000032042 0.000000160 0.000050462 17 1 -0.000024509 0.000051018 -0.000008569 18 1 0.000017500 0.000021543 -0.000056087 19 1 0.000023822 -0.000043310 -0.000018101 20 1 -0.000009601 -0.000025723 0.000025587 21 1 0.000011833 -0.000025767 -0.000007638 22 1 -0.000011024 0.000024510 -0.000018506 23 1 -0.000005901 0.000024382 0.000008001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551521 RMS 0.000309992 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001247( 1) 3 C 2 0.000036( 2) 1 -0.002554( 23) 4 C 3 -0.000218( 3) 2 0.000265( 24) 1 -0.008222( 44) 0 5 C 4 0.000876( 4) 3 -0.001864( 25) 2 -0.004639( 45) 0 6 C 1 -0.000034( 5) 2 -0.004894( 26) 3 -0.004707( 46) 0 7 C 6 -0.000271( 6) 1 0.000933( 27) 2 -0.003277( 47) 0 8 H 7 -0.000045( 7) 6 -0.000252( 28) 1 -0.000744( 48) 0 9 H 7 -0.000128( 8) 6 0.000220( 29) 1 -0.000627( 49) 0 10 H 7 -0.000029( 9) 6 -0.000026( 30) 1 -0.000359( 50) 0 11 H 6 0.000088( 10) 1 -0.000233( 31) 2 -0.000036( 51) 0 12 O 5 0.001853( 11) 6 -0.003854( 32) 1 0.000065( 52) 0 13 H 12 -0.000021( 12) 5 -0.000009( 33) 6 -0.000065( 53) 0 14 H 12 -0.000053( 13) 5 0.000605( 34) 6 0.000207( 54) 0 15 H 5 0.000016( 14) 6 0.000003( 35) 1 0.000292( 55) 0 16 H 4 0.000033( 15) 3 -0.000101( 36) 2 0.000018( 56) 0 17 H 4 -0.000031( 16) 3 0.000094( 37) 2 -0.000029( 57) 0 18 H 3 0.000006( 17) 2 -0.000013( 38) 1 0.000121( 58) 0 19 H 3 -0.000019( 18) 2 0.000049( 39) 1 0.000083( 59) 0 20 H 2 -0.000007( 19) 1 0.000062( 40) 6 0.000042( 60) 0 21 H 2 0.000012( 20) 1 -0.000025( 41) 6 0.000046( 61) 0 22 H 1 -0.000019( 21) 2 0.000055( 42) 3 0.000005( 62) 0 23 H 1 0.000006( 22) 2 -0.000023( 43) 3 0.000045( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008221508 RMS 0.001687843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.22D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 8.11D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 8.62D-09 Maximum DWI energy std dev = 0.000000012 at pt 59 Maximum DWI gradient std dev = 0.030680899 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 3.26009 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513830 -0.582382 -0.184252 2 6 0 -1.526155 -0.588939 1.343391 3 6 0 -0.094492 -0.611111 1.879569 4 6 0 0.690957 0.631062 1.437320 5 6 0 0.331144 1.128099 0.023734 6 6 0 -0.582102 0.368342 -0.800620 7 6 0 -0.623008 0.594941 -2.250091 8 1 0 -0.177443 -0.298243 -2.713687 9 1 0 -1.647888 0.647307 -2.621118 10 1 0 -0.038329 1.458276 -2.559860 11 1 0 -0.329729 2.029473 0.106753 12 8 0 2.515290 -0.679536 -1.078949 13 1 0 3.345466 -0.665120 -0.587052 14 1 0 2.475724 -1.565795 -1.459146 15 1 0 1.179281 1.495092 -0.553023 16 1 0 0.525857 1.448841 2.140380 17 1 0 1.760030 0.419233 1.447291 18 1 0 0.404120 -1.513300 1.512061 19 1 0 -0.096053 -0.673554 2.968570 20 1 0 -2.056707 0.296066 1.706641 21 1 0 -2.086440 -1.458848 1.687147 22 1 0 -1.169772 -1.560201 -0.569781 23 1 0 -2.505050 -0.466999 -0.634739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527707 0.000000 3 C 2.504936 1.528934 0.000000 4 C 2.993833 2.532353 1.534767 0.000000 5 C 2.524467 2.852942 2.578787 1.541019 0.000000 6 C 1.466937 2.530693 2.894910 2.588065 1.445963 7 C 2.539162 3.889776 4.334510 3.914692 2.522884 8 H 2.874840 4.285255 4.604646 4.341496 3.128352 9 H 2.732841 4.154570 4.924717 4.684163 3.338109 10 H 3.461922 4.651891 4.898372 4.146516 2.630681 11 H 2.882459 3.133176 3.189184 2.183521 1.120767 12 O 4.128406 4.712666 3.945691 3.373051 3.042031 13 H 4.876664 5.240716 4.233255 3.581143 3.560173 14 H 4.302208 4.982319 4.320237 4.049826 3.749030 15 H 3.421219 3.906271 3.460649 2.224067 1.089343 16 H 3.700015 2.999749 2.167086 1.091015 2.149646 17 H 3.792537 3.438928 2.165116 1.089903 2.137925 18 H 2.724449 2.146824 1.094358 2.164752 3.032727 19 H 3.458135 2.166462 1.090791 2.160124 3.478579 20 H 2.154499 1.093924 2.168677 2.781081 3.037480 21 H 2.144344 1.090334 2.173371 3.484835 3.912027 22 H 1.105956 2.174991 2.838364 3.506052 3.135597 23 H 1.094883 2.210453 3.486159 3.964042 3.319928 6 7 8 9 10 6 C 0.000000 7 C 1.467646 0.000000 8 H 2.065891 1.100558 0.000000 9 H 2.127894 1.091230 1.750669 0.000000 10 H 2.139760 1.087729 1.768721 1.803359 0.000000 11 H 1.909548 2.774636 3.660100 3.330046 2.742628 12 O 3.281670 3.583962 3.173100 4.633665 3.644765 13 H 4.066872 4.483552 4.131351 5.549187 4.455429 14 H 3.677614 3.859600 3.196851 4.822051 4.083753 15 H 2.105550 2.634114 3.118528 3.603976 2.347621 16 H 3.323332 4.617929 5.206621 5.295233 4.733989 17 H 3.246734 4.402315 4.645677 5.312051 4.513421 18 H 3.140335 4.433222 4.435259 5.095304 5.060293 19 H 3.940633 5.396405 5.695220 5.949578 5.925502 20 H 2.909646 4.219069 4.839849 4.361193 4.860825 21 H 3.433750 4.675631 4.935444 4.815533 5.544497 22 H 2.029266 2.786939 2.678355 3.051175 3.788374 23 H 2.103102 2.697992 3.125421 2.433537 3.673893 11 12 13 14 15 11 H 0.000000 12 O 4.103505 0.000000 13 H 4.609692 0.965071 0.000000 14 H 4.821676 0.965179 1.525849 0.000000 15 H 1.731467 2.605864 3.059417 3.445410 0.000000 16 H 2.281403 4.341879 4.456222 5.083955 2.771917 17 H 2.959225 2.856502 2.797853 3.591648 2.344355 18 H 3.881323 3.444639 3.711766 3.622481 3.730398 19 H 3.943470 4.816800 4.948391 5.197577 4.327947 20 H 2.923490 5.441918 5.947132 5.833666 4.124968 21 H 4.213319 5.425361 5.942019 5.542918 4.940552 22 H 3.748217 3.822892 4.603134 3.752417 3.853977 23 H 3.393258 5.044434 5.854064 5.166731 4.175017 16 17 18 19 20 16 H 0.000000 17 H 1.750328 0.000000 18 H 3.030493 2.361647 0.000000 19 H 2.361617 2.636953 1.754071 0.000000 20 H 2.861233 3.827521 3.060610 2.525230 0.000000 21 H 3.934993 4.287197 2.497300 2.494068 1.755274 22 H 4.390269 4.070685 2.610249 3.802492 3.068302 23 H 4.534107 4.828164 3.763877 4.339328 2.503067 21 22 23 21 H 0.000000 22 H 2.438089 0.000000 23 H 2.559327 1.726928 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0127713 1.5792165 1.1426919 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.6482617875 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.39D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000209 0.000042 -0.000055 Rot= 1.000000 -0.000022 0.000040 -0.000103 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8236947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 869. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1132 863. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 869. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1268 542. Error on total polarization charges = 0.01046 SCF Done: E(RB3LYP) = -350.919839796 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10896714D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000091848 0.000192478 0.000077608 2 6 -0.000015587 -0.000155505 0.000051300 3 6 0.000064869 -0.000030682 -0.000155680 4 6 -0.000327084 0.000352909 0.000212717 5 6 -0.000706444 0.000823755 0.000422231 6 6 -0.000211795 0.000369845 0.000206192 7 6 0.000467179 -0.000280065 0.000074342 8 1 0.000340661 0.000181768 0.000157530 9 1 0.000164143 -0.000338216 -0.000084528 10 1 -0.000182790 0.000082708 0.000045422 11 1 -0.000095153 0.000030063 0.000075324 12 8 0.000452334 -0.001522323 -0.000919379 13 1 -0.000017565 0.000034383 -0.000033926 14 1 0.000280348 0.000097293 -0.000159502 15 1 -0.000077696 0.000122813 0.000047083 16 1 -0.000033697 0.000001832 0.000045750 17 1 -0.000023707 0.000051879 -0.000004479 18 1 0.000018306 0.000022264 -0.000050489 19 1 0.000022512 -0.000039081 -0.000016790 20 1 -0.000009302 -0.000027521 0.000026462 21 1 0.000013845 -0.000026841 -0.000007506 22 1 -0.000023749 0.000022979 -0.000021703 23 1 -0.000007779 0.000033267 0.000012020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522323 RMS 0.000299075 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001209( 1) 3 C 2 0.000039( 2) 1 -0.002518( 23) 4 C 3 -0.000216( 3) 2 0.000190( 24) 1 -0.008122( 44) 0 5 C 4 0.000874( 4) 3 -0.001868( 25) 2 -0.004546( 45) 0 6 C 1 -0.000022( 5) 2 -0.004870( 26) 3 -0.004619( 46) 0 7 C 6 -0.000258( 6) 1 0.001004( 27) 2 -0.003216( 47) 0 8 H 7 -0.000112( 7) 6 -0.000233( 28) 1 -0.000757( 48) 0 9 H 7 -0.000184( 8) 6 0.000222( 29) 1 -0.000617( 49) 0 10 H 7 -0.000059( 9) 6 -0.000016( 30) 1 -0.000375( 50) 0 11 H 6 0.000077( 10) 1 -0.000225( 31) 2 -0.000035( 51) 0 12 O 5 0.001728( 11) 6 -0.003817( 32) 1 0.000095( 52) 0 13 H 12 -0.000036( 12) 5 -0.000005( 33) 6 -0.000059( 53) 0 14 H 12 -0.000119( 13) 5 0.000537( 34) 6 0.000183( 54) 0 15 H 5 0.000013( 14) 6 0.000003( 35) 1 0.000277( 55) 0 16 H 4 0.000032( 15) 3 -0.000096( 36) 2 0.000009( 56) 0 17 H 4 -0.000030( 16) 3 0.000093( 37) 2 -0.000036( 57) 0 18 H 3 0.000004( 17) 2 -0.000006( 38) 1 0.000113( 58) 0 19 H 3 -0.000017( 18) 2 0.000046( 39) 1 0.000075( 59) 0 20 H 2 -0.000009( 19) 1 0.000064( 40) 6 0.000044( 60) 0 21 H 2 0.000012( 20) 1 -0.000025( 41) 6 0.000051( 61) 0 22 H 1 -0.000020( 21) 2 0.000063( 42) 3 0.000029( 62) 0 23 H 1 0.000008( 22) 2 -0.000033( 43) 3 0.000061( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008122044 RMS 0.001664707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.13D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 7.57D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 7.62D-09 Maximum DWI energy std dev = 0.000000019 at pt 62 Maximum DWI gradient std dev = 0.064067472 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 3.33099 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514170 -0.581721 -0.183997 2 6 0 -1.526189 -0.589476 1.343569 3 6 0 -0.094266 -0.611199 1.879070 4 6 0 0.689870 0.632240 1.438025 5 6 0 0.328840 1.130746 0.025115 6 6 0 -0.582772 0.369535 -0.799926 7 6 0 -0.621376 0.594158 -2.249609 8 1 0 -0.162019 -0.294333 -2.709167 9 1 0 -1.644861 0.633752 -2.625685 10 1 0 -0.044628 1.463331 -2.558218 11 1 0 -0.333580 2.030709 0.109664 12 8 0 2.516342 -0.682966 -1.081134 13 1 0 3.345605 -0.663629 -0.587876 14 1 0 2.486176 -1.566927 -1.467440 15 1 0 1.176340 1.499943 -0.551269 16 1 0 0.524458 1.448989 2.142189 17 1 0 1.759140 0.421311 1.447161 18 1 0 0.404915 -1.512470 1.510086 19 1 0 -0.095176 -0.675070 2.967984 20 1 0 -2.057092 0.294950 1.707719 21 1 0 -2.085856 -1.459966 1.686853 22 1 0 -1.170881 -1.559313 -0.570736 23 1 0 -2.505443 -0.465465 -0.634221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527632 0.000000 3 C 2.504644 1.528933 0.000000 4 C 2.993735 2.532278 1.534774 0.000000 5 C 2.524472 2.852826 2.578865 1.541157 0.000000 6 C 1.466888 2.530673 2.894391 2.587867 1.446088 7 C 2.539001 3.889807 4.333212 3.914008 2.522936 8 H 2.878783 4.286343 4.599665 4.333988 3.122193 9 H 2.730622 4.155159 4.924132 4.686653 3.342041 10 H 3.461028 4.651126 4.898537 4.147307 2.631292 11 H 2.881808 3.132125 3.188691 2.183508 1.120661 12 O 4.130392 4.714868 3.947561 3.378155 3.049345 13 H 4.877217 5.241216 4.233354 3.582803 3.563202 14 H 4.315163 4.995623 4.332577 4.062607 3.762879 15 H 3.421557 3.906371 3.460911 2.224151 1.089394 16 H 3.700126 2.999715 2.167124 1.091003 2.149779 17 H 3.792270 3.438867 2.165118 1.089914 2.138054 18 H 2.723802 2.146813 1.094358 2.164757 3.032741 19 H 3.457924 2.166529 1.090786 2.160124 3.478684 20 H 2.154507 1.093926 2.168675 2.780701 3.036837 21 H 2.144345 1.090332 2.173427 3.484810 3.912023 22 H 1.105939 2.175175 2.838938 3.507196 3.136976 23 H 1.094915 2.210423 3.485921 3.963481 3.319002 6 7 8 9 10 6 C 0.000000 7 C 1.467490 0.000000 8 H 2.064692 1.100736 0.000000 9 H 2.128671 1.091111 1.751324 0.000000 10 H 2.139527 1.087814 1.768035 1.803745 0.000000 11 H 1.910222 2.777170 3.658013 3.339623 2.742809 12 O 3.285018 3.583526 3.158345 4.629795 3.653346 13 H 4.067497 4.481108 4.115784 5.544422 4.460929 14 H 3.689701 3.865095 3.189720 4.821824 4.096002 15 H 2.105736 2.633740 3.109205 3.607307 2.349457 16 H 3.323736 4.618611 5.200585 5.301244 4.734754 17 H 3.246018 4.400323 4.634443 5.312291 4.514692 18 H 3.139048 4.430176 4.428021 5.090428 5.060492 19 H 3.940317 5.395471 5.690296 5.950099 5.925725 20 H 2.909891 4.220337 4.842255 4.366132 4.859355 21 H 3.433716 4.675453 4.938101 4.814158 5.543726 22 H 2.029496 2.785320 2.681579 3.042534 3.788787 23 H 2.102700 2.698515 3.134697 2.432038 3.671188 11 12 13 14 15 11 H 0.000000 12 O 4.111458 0.000000 13 H 4.613287 0.965067 0.000000 14 H 4.835417 0.965157 1.525843 0.000000 15 H 1.731589 2.615617 3.064000 3.458429 0.000000 16 H 2.281619 4.347718 4.458170 5.096421 2.771689 17 H 2.959483 2.860954 2.799168 3.602300 2.344531 18 H 3.880808 3.443926 3.710746 3.633218 3.730805 19 H 3.943104 4.818241 4.948055 5.208817 4.328114 20 H 2.921837 5.445210 5.947920 5.847178 4.124331 21 H 4.212221 5.426390 5.942164 5.555581 4.940867 22 H 3.748636 3.824148 4.604475 3.765395 3.856017 23 H 3.391347 5.046322 5.854586 5.179163 4.174354 16 17 18 19 20 16 H 0.000000 17 H 1.750322 0.000000 18 H 3.030525 2.361651 0.000000 19 H 2.361676 2.636939 1.754079 0.000000 20 H 2.860939 3.827203 3.060604 2.525534 0.000000 21 H 3.934856 4.287266 2.497587 2.494026 1.755275 22 H 4.391357 4.071831 2.610584 3.802836 3.068390 23 H 4.533640 4.827545 3.763569 4.339263 2.502784 21 22 23 21 H 0.000000 22 H 2.437982 0.000000 23 H 2.559779 1.726728 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0122175 1.5769716 1.1423974 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.5808275175 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.40D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000202 0.000053 -0.000049 Rot= 1.000000 -0.000022 0.000040 -0.000105 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8266800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1400 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 1284 479. Error on total polarization charges = 0.01046 SCF Done: E(RB3LYP) = -350.919905793 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10860662D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000108825 0.000197201 0.000076250 2 6 -0.000005707 -0.000163026 0.000053822 3 6 0.000070843 -0.000023333 -0.000140262 4 6 -0.000315569 0.000345555 0.000207339 5 6 -0.000661731 0.000761192 0.000393389 6 6 -0.000193511 0.000332497 0.000190151 7 6 0.000465527 -0.000277307 0.000054511 8 1 0.000343965 0.000209308 0.000163643 9 1 0.000178910 -0.000341964 -0.000079965 10 1 -0.000196456 0.000078729 0.000048483 11 1 -0.000090152 0.000025365 0.000069534 12 8 0.000397034 -0.001424627 -0.000884829 13 1 -0.000017795 0.000034191 -0.000033543 14 1 0.000260562 0.000083335 -0.000152250 15 1 -0.000073037 0.000114625 0.000044450 16 1 -0.000035033 0.000003536 0.000042148 17 1 -0.000022407 0.000051891 -0.000001277 18 1 0.000019245 0.000021874 -0.000046328 19 1 0.000021453 -0.000035784 -0.000015059 20 1 -0.000008998 -0.000028803 0.000027071 21 1 0.000015432 -0.000027756 -0.000007360 22 1 -0.000033743 0.000021746 -0.000024230 23 1 -0.000010007 0.000041556 0.000014315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424627 RMS 0.000283364 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001180( 1) 3 C 2 0.000037( 2) 1 -0.002514( 23) 4 C 3 -0.000215( 3) 2 0.000112( 24) 1 -0.008023( 44) 0 5 C 4 0.000872( 4) 3 -0.001872( 25) 2 -0.004451( 45) 0 6 C 1 -0.000012( 5) 2 -0.004870( 26) 3 -0.004582( 46) 0 7 C 6 -0.000249( 6) 1 0.001062( 27) 2 -0.003192( 47) 0 8 H 7 -0.000137( 7) 6 -0.000222( 28) 1 -0.000782( 48) 0 9 H 7 -0.000200( 8) 6 0.000223( 29) 1 -0.000620( 49) 0 10 H 7 -0.000071( 9) 6 -0.000013( 30) 1 -0.000391( 50) 0 11 H 6 0.000070( 10) 1 -0.000213( 31) 2 -0.000035( 51) 0 12 O 5 0.001610( 11) 6 -0.003771( 32) 1 0.000146( 52) 0 13 H 12 -0.000036( 12) 5 -0.000006( 33) 6 -0.000058( 53) 0 14 H 12 -0.000103( 13) 5 0.000504( 34) 6 0.000172( 54) 0 15 H 5 0.000011( 14) 6 0.000003( 35) 1 0.000260( 55) 0 16 H 4 0.000032( 15) 3 -0.000092( 36) 2 0.000002( 56) 0 17 H 4 -0.000028( 16) 3 0.000091( 37) 2 -0.000042( 57) 0 18 H 3 0.000004( 17) 2 -0.000000( 38) 1 0.000106( 58) 0 19 H 3 -0.000015( 18) 2 0.000044( 39) 1 0.000069( 59) 0 20 H 2 -0.000010( 19) 1 0.000066( 40) 6 0.000044( 60) 0 21 H 2 0.000012( 20) 1 -0.000025( 41) 6 0.000054( 61) 0 22 H 1 -0.000021( 21) 2 0.000070( 42) 3 0.000048( 62) 0 23 H 1 0.000010( 22) 2 -0.000040( 43) 3 0.000076( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008022664 RMS 0.001647133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.12D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 7.45D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 8.58D-09 Maximum DWI energy std dev = 0.000000042 at pt 64 Maximum DWI gradient std dev = 0.067845394 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 3.40190 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514571 -0.581029 -0.183740 2 6 0 -1.526191 -0.590047 1.343757 3 6 0 -0.094016 -0.611268 1.878608 4 6 0 0.688803 0.633415 1.438723 5 6 0 0.326641 1.133244 0.026429 6 6 0 -0.583399 0.370637 -0.799263 7 6 0 -0.619712 0.593384 -2.249138 8 1 0 -0.145856 -0.289825 -2.704579 9 1 0 -1.641590 0.619638 -2.630354 10 1 0 -0.051446 1.468696 -2.556461 11 1 0 -0.337297 2.031821 0.112408 12 8 0 2.517269 -0.686264 -1.083292 13 1 0 3.345643 -0.662101 -0.588760 14 1 0 2.496180 -1.567931 -1.475352 15 1 0 1.173521 1.504573 -0.549584 16 1 0 0.522982 1.449194 2.143899 17 1 0 1.758277 0.423434 1.447148 18 1 0 0.405759 -1.511633 1.508219 19 1 0 -0.094315 -0.676502 2.967436 20 1 0 -2.057474 0.293767 1.708845 21 1 0 -2.085204 -1.461144 1.686561 22 1 0 -1.172387 -1.558456 -0.571820 23 1 0 -2.505915 -0.463596 -0.633594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527568 0.000000 3 C 2.504430 1.528935 0.000000 4 C 2.993679 2.532208 1.534776 0.000000 5 C 2.524473 2.852731 2.578923 1.541287 0.000000 6 C 1.466839 2.530673 2.893894 2.587688 1.446205 7 C 2.538876 3.889873 4.331955 3.913328 2.522942 8 H 2.883195 4.287714 4.594738 4.326197 3.115571 9 H 2.728306 4.155745 4.923500 4.689169 3.346075 10 H 3.460045 4.650269 4.898765 4.148151 2.631881 11 H 2.881087 3.131115 3.188192 2.183468 1.120557 12 O 4.132312 4.716927 3.949339 3.383105 3.056295 13 H 4.877735 5.241621 4.233408 3.584390 3.565963 14 H 4.327628 5.008304 4.344349 4.074846 3.776055 15 H 3.421902 3.906485 3.461149 2.224238 1.089441 16 H 3.700180 2.999640 2.167157 1.090993 2.149896 17 H 3.792133 3.438832 2.165122 1.089926 2.138189 18 H 2.723311 2.146812 1.094358 2.164757 3.032711 19 H 3.457767 2.166582 1.090781 2.160120 3.478780 20 H 2.154505 1.093928 2.168658 2.780354 3.036323 21 H 2.144353 1.090330 2.173477 3.484783 3.912018 22 H 1.105920 2.175415 2.839832 3.508647 3.138508 23 H 1.094953 2.210377 3.485717 3.962846 3.317967 6 7 8 9 10 6 C 0.000000 7 C 1.467336 0.000000 8 H 2.063464 1.100920 0.000000 9 H 2.129476 1.090986 1.752099 0.000000 10 H 2.139265 1.087908 1.767272 1.804140 0.000000 11 H 1.910822 2.779525 3.655422 3.349356 2.742569 12 O 3.288138 3.582924 3.142924 4.625461 3.662292 13 H 4.067951 4.478520 4.099494 5.539265 4.466806 14 H 3.701209 3.870247 3.181967 4.820854 4.108565 15 H 2.105924 2.633331 3.099133 3.610757 2.351464 16 H 3.324088 4.619192 5.194157 5.307262 4.735370 17 H 3.245396 4.398437 4.622911 5.312590 4.516255 18 H 3.137809 4.427237 4.420946 5.085444 5.060931 19 H 3.940016 5.394562 5.685414 5.950571 5.925973 20 H 2.910226 4.221678 4.844913 4.371248 4.857721 21 H 3.433680 4.675305 4.941171 4.812712 5.542866 22 H 2.029787 2.783749 2.685489 3.033447 3.789321 23 H 2.102251 2.699065 3.144687 2.430536 3.668186 11 12 13 14 15 11 H 0.000000 12 O 4.119009 0.000000 13 H 4.616590 0.965064 0.000000 14 H 4.848484 0.965139 1.525831 0.000000 15 H 1.731704 2.624932 3.068244 3.470843 0.000000 16 H 2.281774 4.353403 4.460090 5.108378 2.771483 17 H 2.959708 2.865419 2.800543 3.612623 2.344726 18 H 3.880269 3.443201 3.709710 3.643450 3.731154 19 H 3.942745 4.819633 4.947733 5.219548 4.328271 20 H 2.920352 5.448373 5.948643 5.860103 4.123820 21 H 4.211168 5.427272 5.942193 5.567601 4.941165 22 H 3.749084 3.825687 4.606119 3.778207 3.858228 23 H 3.389178 5.048186 5.855096 5.191249 4.173607 16 17 18 19 20 16 H 0.000000 17 H 1.750313 0.000000 18 H 3.030565 2.361677 0.000000 19 H 2.361748 2.636898 1.754090 0.000000 20 H 2.860602 3.826912 3.060595 2.525760 0.000000 21 H 3.934699 4.287342 2.497850 2.493982 1.755271 22 H 4.392648 4.073439 2.611379 3.803474 3.068476 23 H 4.532930 4.826970 3.763455 4.339189 2.502343 21 22 23 21 H 0.000000 22 H 2.437824 0.000000 23 H 2.560316 1.726508 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0117682 1.5748001 1.1421231 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.5173175467 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.42D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000199 0.000061 -0.000044 Rot= 1.000000 -0.000021 0.000041 -0.000108 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8286732. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1483 1095. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1272 543. Error on total polarization charges = 0.01046 SCF Done: E(RB3LYP) = -350.919970545 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10817442D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000123913 0.000202062 0.000075451 2 6 0.000002133 -0.000169234 0.000055819 3 6 0.000076194 -0.000019113 -0.000129616 4 6 -0.000304356 0.000337265 0.000201618 5 6 -0.000620838 0.000708586 0.000368374 6 6 -0.000179486 0.000302020 0.000177858 7 6 0.000470452 -0.000280365 0.000037174 8 1 0.000346890 0.000238131 0.000172592 9 1 0.000195497 -0.000347924 -0.000076323 10 1 -0.000211721 0.000075123 0.000051874 11 1 -0.000084802 0.000022735 0.000064704 12 8 0.000341489 -0.001337615 -0.000856737 13 1 -0.000018610 0.000035404 -0.000033375 14 1 0.000242082 0.000070361 -0.000145098 15 1 -0.000068334 0.000107062 0.000041639 16 1 -0.000036073 0.000004700 0.000039229 17 1 -0.000021228 0.000051657 0.000001400 18 1 0.000019964 0.000021330 -0.000043296 19 1 0.000020758 -0.000033387 -0.000013808 20 1 -0.000008656 -0.000029817 0.000027689 21 1 0.000016654 -0.000028526 -0.000007218 22 1 -0.000042245 0.000021154 -0.000026409 23 1 -0.000011850 0.000048392 0.000016459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337615 RMS 0.000270379 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001167( 1) 3 C 2 0.000033( 2) 1 -0.002555( 23) 4 C 3 -0.000213( 3) 2 0.000038( 24) 1 -0.007974( 44) 0 5 C 4 0.000878( 4) 3 -0.001881( 25) 2 -0.004378( 45) 0 6 C 1 -0.000005( 5) 2 -0.004913( 26) 3 -0.004572( 46) 0 7 C 6 -0.000246( 6) 1 0.001119( 27) 2 -0.003198( 47) 0 8 H 7 -0.000164( 7) 6 -0.000215( 28) 1 -0.000807( 48) 0 9 H 7 -0.000218( 8) 6 0.000226( 29) 1 -0.000626( 49) 0 10 H 7 -0.000084( 9) 6 -0.000010( 30) 1 -0.000409( 50) 0 11 H 6 0.000064( 10) 1 -0.000201( 31) 2 -0.000034( 51) 0 12 O 5 0.001499( 11) 6 -0.003760( 32) 1 0.000194( 52) 0 13 H 12 -0.000037( 12) 5 -0.000008( 33) 6 -0.000059( 53) 0 14 H 12 -0.000088( 13) 5 0.000472( 34) 6 0.000162( 54) 0 15 H 5 0.000011( 14) 6 0.000003( 35) 1 0.000243( 55) 0 16 H 4 0.000032( 15) 3 -0.000089( 36) 2 -0.000003( 56) 0 17 H 4 -0.000027( 16) 3 0.000088( 37) 2 -0.000046( 57) 0 18 H 3 0.000004( 17) 2 0.000003( 38) 1 0.000101( 58) 0 19 H 3 -0.000014( 18) 2 0.000043( 39) 1 0.000064( 59) 0 20 H 2 -0.000010( 19) 1 0.000068( 40) 6 0.000045( 60) 0 21 H 2 0.000012( 20) 1 -0.000024( 41) 6 0.000057( 61) 0 22 H 1 -0.000022( 21) 2 0.000076( 42) 3 0.000064( 62) 0 23 H 1 0.000012( 22) 2 -0.000046( 43) 3 0.000088( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007973657 RMS 0.001641769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.08D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 7.22D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 9.40D-09 Maximum DWI energy std dev = 0.000000051 at pt 63 Maximum DWI gradient std dev = 0.073184798 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 3.47280 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515026 -0.580309 -0.183482 2 6 0 -1.526170 -0.590644 1.343954 3 6 0 -0.093744 -0.611328 1.878170 4 6 0 0.687761 0.634573 1.439410 5 6 0 0.324552 1.135603 0.027677 6 6 0 -0.583988 0.371659 -0.798623 7 6 0 -0.618007 0.592612 -2.248673 8 1 0 -0.129021 -0.284728 -2.699884 9 1 0 -1.638043 0.605011 -2.635110 10 1 0 -0.058755 1.474322 -2.554602 11 1 0 -0.340843 2.032845 0.114999 12 8 0 2.518059 -0.689422 -1.085424 13 1 0 3.345570 -0.660511 -0.589707 14 1 0 2.505678 -1.568847 -1.482804 15 1 0 1.170836 1.508966 -0.547979 16 1 0 0.521451 1.449434 2.145518 17 1 0 1.757444 0.425577 1.447237 18 1 0 0.406639 -1.510800 1.506434 19 1 0 -0.093463 -0.677870 2.966915 20 1 0 -2.057850 0.292531 1.710015 21 1 0 -2.084498 -1.462369 1.686270 22 1 0 -1.174236 -1.557622 -0.573016 23 1 0 -2.506456 -0.461441 -0.632876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527512 0.000000 3 C 2.504279 1.528940 0.000000 4 C 2.993658 2.532146 1.534775 0.000000 5 C 2.524478 2.852663 2.578965 1.541408 0.000000 6 C 1.466790 2.530686 2.893411 2.587521 1.446315 7 C 2.538779 3.889965 4.330722 3.912639 2.522900 8 H 2.888020 4.289317 4.589825 4.318102 3.108482 9 H 2.725912 4.156328 4.922808 4.691690 3.350185 10 H 3.458965 4.649315 4.899043 4.149047 2.632455 11 H 2.880342 3.130180 3.187708 2.183404 1.120455 12 O 4.134148 4.718837 3.951013 3.387881 3.062872 13 H 4.878201 5.241925 4.233405 3.585876 3.568437 14 H 4.339529 5.020283 4.355455 4.086468 3.788524 15 H 3.422249 3.906612 3.461360 2.224329 1.089485 16 H 3.700180 2.999529 2.167183 1.090983 2.150001 17 H 3.792112 3.438821 2.165127 1.089937 2.138332 18 H 2.722945 2.146820 1.094359 2.164752 3.032641 19 H 3.457653 2.166624 1.090777 2.160114 3.478870 20 H 2.154492 1.093930 2.168628 2.780037 3.035930 21 H 2.144365 1.090328 2.173522 3.484757 3.912021 22 H 1.105901 2.175702 2.840994 3.510358 3.140169 23 H 1.094996 2.210320 3.485541 3.962151 3.316848 6 7 8 9 10 6 C 0.000000 7 C 1.467181 0.000000 8 H 2.062192 1.101102 0.000000 9 H 2.130298 1.090854 1.752992 0.000000 10 H 2.138971 1.088011 1.766437 1.804532 0.000000 11 H 1.911378 2.781733 3.652340 3.359247 2.741951 12 O 3.291025 3.582132 3.126866 4.620635 3.671544 13 H 4.068224 4.475760 4.082505 5.533681 4.473002 14 H 3.712103 3.875032 3.173623 4.819118 4.121401 15 H 2.106110 2.632874 3.088311 3.614285 2.353642 16 H 3.324388 4.619677 5.187326 5.313272 4.735861 17 H 3.244857 4.396637 4.611063 5.312917 4.518092 18 H 3.136604 4.424373 4.413990 5.080332 5.061577 19 H 3.939722 5.393666 5.680532 5.950983 5.926237 20 H 2.910635 4.223080 4.847765 4.376527 4.855921 21 H 3.433640 4.675181 4.944601 4.811206 5.541912 22 H 2.030128 2.782216 2.690038 3.023959 3.789943 23 H 2.101763 2.699642 3.155305 2.429074 3.664894 11 12 13 14 15 11 H 0.000000 12 O 4.126146 0.000000 13 H 4.619570 0.965063 0.000000 14 H 4.860849 0.965118 1.525817 0.000000 15 H 1.731810 2.633774 3.072106 3.482619 0.000000 16 H 2.281869 4.358914 4.461947 5.119756 2.771312 17 H 2.959895 2.869866 2.801940 3.622530 2.344936 18 H 3.879722 3.442453 3.708654 3.653065 3.731434 19 H 3.942410 4.820958 4.947404 5.229663 4.328416 20 H 2.919055 5.451390 5.949282 5.872360 4.123429 21 H 4.210196 5.428008 5.942111 5.578897 4.941448 22 H 3.749582 3.827450 4.608008 3.790727 3.860564 23 H 3.386836 5.050002 5.855570 5.202904 4.172791 16 17 18 19 20 16 H 0.000000 17 H 1.750302 0.000000 18 H 3.030610 2.361723 0.000000 19 H 2.361828 2.636830 1.754104 0.000000 20 H 2.860224 3.826647 3.060581 2.525924 0.000000 21 H 3.934523 4.287423 2.498090 2.493935 1.755263 22 H 4.394106 4.075445 2.612561 3.804359 3.068562 23 H 4.532012 4.826439 3.763499 4.339110 2.501771 21 22 23 21 H 0.000000 22 H 2.437627 0.000000 23 H 2.560926 1.726269 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0114344 1.5727099 1.1418774 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.4584014024 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.43D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000197 0.000067 -0.000037 Rot= 1.000000 -0.000022 0.000042 -0.000108 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8296707. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 258. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1637 240. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 269. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1510 95. Error on total polarization charges = 0.01046 SCF Done: E(RB3LYP) = -350.920034605 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10766091D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.64D-01 1.50D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 7.45D-03 1.26D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.33D-05 1.22D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.10D-07 5.39D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.62D-10 1.40D-06. 35 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.44D-13 5.55D-08. 6 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.28D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 371 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137685 0.000207694 0.000075254 2 6 0.000008385 -0.000174456 0.000057589 3 6 0.000081394 -0.000017762 -0.000123137 4 6 -0.000293580 0.000328561 0.000196499 5 6 -0.000584730 0.000665648 0.000347804 6 6 -0.000168190 0.000277516 0.000169271 7 6 0.000480701 -0.000286569 0.000024474 8 1 0.000349245 0.000266221 0.000181315 9 1 0.000213341 -0.000355244 -0.000074923 10 1 -0.000227201 0.000071478 0.000055211 11 1 -0.000079301 0.000021040 0.000060698 12 8 0.000286316 -0.001256197 -0.000833209 13 1 -0.000020508 0.000037592 -0.000033635 14 1 0.000225314 0.000053679 -0.000140147 15 1 -0.000063762 0.000099950 0.000039013 16 1 -0.000036770 0.000005345 0.000036765 17 1 -0.000020116 0.000051154 0.000003666 18 1 0.000020418 0.000020725 -0.000041121 19 1 0.000020366 -0.000031717 -0.000013009 20 1 -0.000008259 -0.000030589 0.000028308 21 1 0.000017586 -0.000029100 -0.000007086 22 1 -0.000049447 0.000021191 -0.000028407 23 1 -0.000013517 0.000053840 0.000018808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256197 RMS 0.000259585 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001168( 1) 3 C 2 0.000027( 2) 1 -0.002633( 23) 4 C 3 -0.000214( 3) 2 -0.000033( 24) 1 -0.007973( 44) 0 5 C 4 0.000891( 4) 3 -0.001899( 25) 2 -0.004326( 45) 0 6 C 1 0.000002( 5) 2 -0.004995( 26) 3 -0.004585( 46) 0 7 C 6 -0.000246( 6) 1 0.001180( 27) 2 -0.003228( 47) 0 8 H 7 -0.000191( 7) 6 -0.000208( 28) 1 -0.000831( 48) 0 9 H 7 -0.000236( 8) 6 0.000234( 29) 1 -0.000635( 49) 0 10 H 7 -0.000097( 9) 6 -0.000006( 30) 1 -0.000428( 50) 0 11 H 6 0.000060( 10) 1 -0.000188( 31) 2 -0.000031( 51) 0 12 O 5 0.001396( 11) 6 -0.003782( 32) 1 0.000242( 52) 0 13 H 12 -0.000039( 12) 5 -0.000011( 33) 6 -0.000061( 53) 0 14 H 12 -0.000070( 13) 5 0.000446( 34) 6 0.000153( 54) 0 15 H 5 0.000010( 14) 6 0.000003( 35) 1 0.000227( 55) 0 16 H 4 0.000031( 15) 3 -0.000086( 36) 2 -0.000008( 56) 0 17 H 4 -0.000025( 16) 3 0.000086( 37) 2 -0.000049( 57) 0 18 H 3 0.000004( 17) 2 0.000006( 38) 1 0.000098( 58) 0 19 H 3 -0.000013( 18) 2 0.000042( 39) 1 0.000061( 59) 0 20 H 2 -0.000011( 19) 1 0.000070( 40) 6 0.000045( 60) 0 21 H 2 0.000012( 20) 1 -0.000024( 41) 6 0.000059( 61) 0 22 H 1 -0.000024( 21) 2 0.000081( 42) 3 0.000077( 62) 0 23 H 1 0.000013( 22) 2 -0.000052( 43) 3 0.000098( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007972647 RMS 0.001647717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.09D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 7.28D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 7.85D-09 Maximum DWI energy std dev = 0.000000038 at pt 70 Maximum DWI gradient std dev = 0.057374813 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07090 NET REACTION COORDINATE UP TO THIS POINT = 3.54370 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515526 -0.579571 -0.183222 2 6 0 -1.526129 -0.591256 1.344158 3 6 0 -0.093459 -0.611385 1.877754 4 6 0 0.686758 0.635698 1.440076 5 6 0 0.322584 1.137823 0.028853 6 6 0 -0.584556 0.372608 -0.798007 7 6 0 -0.616278 0.591836 -2.248211 8 1 0 -0.111564 -0.278851 -2.695016 9 1 0 -1.634086 0.589877 -2.639958 10 1 0 -0.066657 1.480136 -2.552665 11 1 0 -0.344115 2.033836 0.117417 12 8 0 2.518690 -0.692429 -1.087515 13 1 0 3.345343 -0.658838 -0.590681 14 1 0 2.514637 -1.569680 -1.489758 15 1 0 1.168331 1.513021 -0.546481 16 1 0 0.519902 1.449693 2.147039 17 1 0 1.756648 0.427692 1.447410 18 1 0 0.407530 -1.509992 1.504744 19 1 0 -0.092629 -0.679165 2.966419 20 1 0 -2.058206 0.291273 1.711204 21 1 0 -2.083765 -1.463610 1.685990 22 1 0 -1.176345 -1.556808 -0.574293 23 1 0 -2.507055 -0.459097 -0.632087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527461 0.000000 3 C 2.504178 1.528945 0.000000 4 C 2.993665 2.532091 1.534770 0.000000 5 C 2.524493 2.852627 2.579003 1.541526 0.000000 6 C 1.466735 2.530704 2.892943 2.587368 1.446428 7 C 2.538704 3.890070 4.329511 3.911941 2.522813 8 H 2.893207 4.291097 4.584880 4.309606 3.100792 9 H 2.723457 4.156911 4.922021 4.694156 3.354304 10 H 3.457727 4.648220 4.899367 4.150023 2.633044 11 H 2.879668 3.129402 3.187289 2.183326 1.120344 12 O 4.135865 4.720575 3.952558 3.392435 3.069036 13 H 4.878560 5.242080 4.233294 3.587181 3.570558 14 H 4.350812 5.031518 4.365848 4.097409 3.800244 15 H 3.422570 3.906738 3.461521 2.224413 1.089527 16 H 3.700134 2.999388 2.167203 1.090974 2.150095 17 H 3.792185 3.438828 2.165126 1.089947 2.138488 18 H 2.722693 2.146835 1.094358 2.164749 3.032556 19 H 3.457570 2.166652 1.090773 2.160100 3.478957 20 H 2.154465 1.093932 2.168586 2.779743 3.035640 21 H 2.144382 1.090325 2.173564 3.484734 3.912042 22 H 1.105881 2.176027 2.842359 3.512253 3.141912 23 H 1.095045 2.210254 3.485389 3.961424 3.315698 6 7 8 9 10 6 C 0.000000 7 C 1.467023 0.000000 8 H 2.060767 1.101120 0.000000 9 H 2.131080 1.090598 1.753794 0.000000 10 H 2.138612 1.088050 1.765309 1.804720 0.000000 11 H 1.911934 2.783817 3.648614 3.369298 2.740968 12 O 3.293669 3.581141 3.110200 4.615186 3.681130 13 H 4.068289 4.472810 4.064827 5.527526 4.479546 14 H 3.722365 3.879436 3.164778 4.816487 4.134517 15 H 2.106280 2.632355 3.076546 3.617787 2.356067 16 H 3.324641 4.620069 5.179971 5.319238 4.736264 17 H 3.244406 4.394922 4.598816 5.313188 4.520253 18 H 3.135456 4.421598 4.407170 5.075057 5.062439 19 H 3.939432 5.392774 5.675601 5.951304 5.926512 20 H 2.911082 4.224507 4.850693 4.381969 4.853889 21 H 3.433594 4.675073 4.948378 4.809662 5.540809 22 H 2.030495 2.780709 2.695254 3.014092 3.790566 23 H 2.101253 2.700251 3.166471 2.427750 3.661255 11 12 13 14 15 11 H 0.000000 12 O 4.132800 0.000000 13 H 4.622120 0.965053 0.000000 14 H 4.872454 0.965083 1.525794 0.000000 15 H 1.731907 2.642006 3.075436 3.493616 0.000000 16 H 2.281910 4.364193 4.463645 5.130484 2.771194 17 H 2.960031 2.874235 2.803268 3.631941 2.345135 18 H 3.879222 3.441688 3.707562 3.662036 3.731615 19 H 3.942135 4.822194 4.947022 5.239119 4.328529 20 H 2.918011 5.454217 5.949767 5.883893 4.123148 21 H 4.209386 5.428596 5.941894 5.589448 4.941698 22 H 3.750173 3.829338 4.610020 3.802839 3.862917 23 H 3.384491 5.051730 5.855952 5.214056 4.171934 16 17 18 19 20 16 H 0.000000 17 H 1.750288 0.000000 18 H 3.030661 2.361785 0.000000 19 H 2.361909 2.636730 1.754117 0.000000 20 H 2.859813 3.826397 3.060561 2.526026 0.000000 21 H 3.934334 4.287507 2.498310 2.493887 1.755250 22 H 4.395674 4.077742 2.614048 3.805436 3.068645 23 H 4.530947 4.825958 3.763672 4.339023 2.501106 21 22 23 21 H 0.000000 22 H 2.437412 0.000000 23 H 2.561581 1.726006 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112258 1.5707226 1.1416695 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.4062452380 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.44D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000193 0.000072 -0.000030 Rot= 1.000000 -0.000022 0.000042 -0.000108 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8286732. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 270. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1149 848. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 270. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1275 545. Error on total polarization charges = 0.01046 SCF Done: E(RB3LYP) = -350.920098436 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10703270D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000150268 0.000215212 0.000075563 2 6 0.000013480 -0.000177830 0.000059588 3 6 0.000085072 -0.000017952 -0.000118491 4 6 -0.000282986 0.000318785 0.000190481 5 6 -0.000551139 0.000625775 0.000330155 6 6 -0.000159630 0.000261729 0.000169927 7 6 0.000499343 -0.000255850 0.000078834 8 1 0.000389150 0.000210299 0.000148334 9 1 0.000160091 -0.000368323 -0.000097225 10 1 -0.000216118 0.000109810 0.000052898 11 1 -0.000075758 0.000022018 0.000057685 12 8 0.000227687 -0.001167178 -0.000810937 13 1 -0.000015488 0.000039541 -0.000030445 14 1 0.000210772 0.000022747 -0.000142079 15 1 -0.000059929 0.000094897 0.000036397 16 1 -0.000037699 0.000005874 0.000035643 17 1 -0.000019246 0.000051168 0.000005240 18 1 0.000021285 0.000019933 -0.000040322 19 1 0.000020346 -0.000031103 -0.000012371 20 1 -0.000008267 -0.000031105 0.000029317 21 1 0.000018250 -0.000030119 -0.000006866 22 1 -0.000053889 0.000021635 -0.000031684 23 1 -0.000015058 0.000060039 0.000020359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167178 RMS 0.000247667 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001175( 1) 3 C 2 0.000022( 2) 1 -0.002725( 23) 4 C 3 -0.000214( 3) 2 -0.000094( 24) 1 -0.007994( 44) 0 5 C 4 0.000904( 4) 3 -0.001918( 25) 2 -0.004288( 45) 0 6 C 1 0.000004( 5) 2 -0.005092( 26) 3 -0.004680( 46) 0 7 C 6 -0.000243( 6) 1 0.001227( 27) 2 -0.003311( 47) 0 8 H 7 -0.000117( 7) 6 -0.000205( 28) 1 -0.000865( 48) 0 9 H 7 -0.000182( 8) 6 0.000240( 29) 1 -0.000679( 49) 0 10 H 7 -0.000061( 9) 6 -0.000021( 30) 1 -0.000458( 50) 0 11 H 6 0.000059( 10) 1 -0.000178( 31) 2 -0.000031( 51) 0 12 O 5 0.001303( 11) 6 -0.003806( 32) 1 0.000296( 52) 0 13 H 12 -0.000033( 12) 5 -0.000014( 33) 6 -0.000064( 53) 0 14 H 12 -0.000037( 13) 5 0.000431( 34) 6 0.000145( 54) 0 15 H 5 0.000010( 14) 6 0.000003( 35) 1 0.000214( 55) 0 16 H 4 0.000031( 15) 3 -0.000086( 36) 2 -0.000011( 56) 0 17 H 4 -0.000024( 16) 3 0.000085( 37) 2 -0.000052( 57) 0 18 H 3 0.000005( 17) 2 0.000008( 38) 1 0.000096( 58) 0 19 H 3 -0.000013( 18) 2 0.000042( 39) 1 0.000060( 59) 0 20 H 2 -0.000011( 19) 1 0.000072( 40) 6 0.000046( 60) 0 21 H 2 0.000013( 20) 1 -0.000024( 41) 6 0.000061( 61) 0 22 H 1 -0.000025( 21) 2 0.000089( 42) 3 0.000085( 62) 0 23 H 1 0.000015( 22) 2 -0.000057( 43) 3 0.000110( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007993816 RMS 0.001662926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 8.47D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 5.64D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 6.19D-09 Maximum DWI energy std dev = 0.000000024 at pt 57 Maximum DWI gradient std dev = 0.041002195 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 3.61461 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516070 -0.578797 -0.182958 2 6 0 -1.526072 -0.591883 1.344369 3 6 0 -0.093155 -0.611452 1.877343 4 6 0 0.685786 0.636795 1.440732 5 6 0 0.320713 1.139942 0.029982 6 6 0 -0.585093 0.373507 -0.797402 7 6 0 -0.614505 0.591049 -2.247748 8 1 0 -0.093652 -0.272724 -2.690167 9 1 0 -1.630029 0.574316 -2.644911 10 1 0 -0.074870 1.486190 -2.550642 11 1 0 -0.347217 2.034786 0.119737 12 8 0 2.519199 -0.695300 -1.089586 13 1 0 3.345048 -0.657118 -0.591726 14 1 0 2.523089 -1.570548 -1.496262 15 1 0 1.165949 1.516880 -0.545046 16 1 0 0.518324 1.449952 2.148504 17 1 0 1.755886 0.429800 1.447652 18 1 0 0.408438 -1.509201 1.503075 19 1 0 -0.091785 -0.680452 2.965929 20 1 0 -2.058552 0.289981 1.712437 21 1 0 -2.082999 -1.464882 1.685709 22 1 0 -1.178687 -1.555979 -0.575670 23 1 0 -2.507708 -0.456514 -0.631223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527415 0.000000 3 C 2.504115 1.528953 0.000000 4 C 2.993694 2.532045 1.534763 0.000000 5 C 2.524516 2.852621 2.579032 1.541638 0.000000 6 C 1.466677 2.530731 2.892474 2.587218 1.446538 7 C 2.538645 3.890191 4.328301 3.911232 2.522691 8 H 2.898802 4.293154 4.580053 4.301055 3.092982 9 H 2.721006 4.157545 4.921261 4.696742 3.358628 10 H 3.456467 4.647095 4.899744 4.151040 2.633628 11 H 2.879003 3.128709 3.186896 2.183232 1.120238 12 O 4.137505 4.722187 3.953997 3.396820 3.074880 13 H 4.878903 5.242188 4.233158 3.588422 3.572471 14 H 4.361553 5.042090 4.375592 4.107795 3.811382 15 H 3.422893 3.906885 3.461662 2.224504 1.089570 16 H 3.700040 2.999214 2.167215 1.090967 2.150183 17 H 3.792341 3.438859 2.165130 1.089958 2.138646 18 H 2.722515 2.146856 1.094361 2.164743 3.032434 19 H 3.457515 2.166675 1.090771 2.160089 3.479048 20 H 2.154434 1.093935 2.168539 2.779478 3.035456 21 H 2.144404 1.090324 2.173602 3.484714 3.912080 22 H 1.105864 2.176398 2.843903 3.514313 3.143724 23 H 1.095099 2.210180 3.485251 3.960647 3.314488 6 7 8 9 10 6 C 0.000000 7 C 1.466865 0.000000 8 H 2.059536 1.101421 0.000000 9 H 2.132019 1.090554 1.754987 0.000000 10 H 2.138280 1.088223 1.764539 1.805248 0.000000 11 H 1.912480 2.785822 3.644785 3.379624 2.739718 12 O 3.296112 3.579964 3.093125 4.609453 3.690905 13 H 4.068231 4.469720 4.046711 5.521177 4.486308 14 H 3.732098 3.883521 3.155485 4.813338 4.147862 15 H 2.106451 2.631800 3.064444 3.621512 2.358599 16 H 3.324850 4.620394 5.172510 5.325316 4.736577 17 H 3.244013 4.393260 4.586489 5.313603 4.522608 18 H 3.134308 4.418838 4.400482 5.069731 5.063455 19 H 3.939142 5.391881 5.670773 5.951652 5.926819 20 H 2.911589 4.225989 4.853905 4.387592 4.851779 21 H 3.433545 4.674976 4.952477 4.808095 5.539682 22 H 2.030870 2.779185 2.700951 3.003934 3.791268 23 H 2.100713 2.700881 3.178160 2.426493 3.657454 11 12 13 14 15 11 H 0.000000 12 O 4.139103 0.000000 13 H 4.624430 0.965064 0.000000 14 H 4.883497 0.965122 1.525830 0.000000 15 H 1.732003 2.649820 3.078460 3.504119 0.000000 16 H 2.281904 4.369306 4.465308 5.140702 2.771120 17 H 2.960132 2.878554 2.804620 3.640965 2.345339 18 H 3.878722 3.440877 3.706469 3.670358 3.731727 19 H 3.941900 4.823345 4.946643 5.247950 4.328638 20 H 2.917141 5.456915 5.950215 5.894807 4.122975 21 H 4.208668 5.429065 5.941623 5.599299 4.941946 22 H 3.750803 3.831349 4.612200 3.814557 3.865322 23 H 3.382046 5.053406 5.856327 5.224776 4.171027 16 17 18 19 20 16 H 0.000000 17 H 1.750275 0.000000 18 H 3.030717 2.361867 0.000000 19 H 2.361999 2.636610 1.754135 0.000000 20 H 2.859367 3.826173 3.060544 2.526095 0.000000 21 H 3.934123 4.287602 2.498515 2.493838 1.755236 22 H 4.397339 4.080302 2.615785 3.806682 3.068740 23 H 4.529720 4.825506 3.763945 4.338932 2.500348 21 22 23 21 H 0.000000 22 H 2.437194 0.000000 23 H 2.562295 1.725749 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0111072 1.5688051 1.1414878 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.3552674188 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.45D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000190 0.000073 -0.000027 Rot= 1.000000 -0.000023 0.000042 -0.000107 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8306688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1133 865. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 1341 670. Error on total polarization charges = 0.01046 SCF Done: E(RB3LYP) = -350.920161894 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10632887D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000161214 0.000221108 0.000077114 2 6 0.000017114 -0.000181295 0.000061269 3 6 0.000090318 -0.000020966 -0.000117374 4 6 -0.000273130 0.000309260 0.000187128 5 6 -0.000524232 0.000601429 0.000314712 6 6 -0.000153350 0.000242318 0.000159422 7 6 0.000507040 -0.000300418 0.000017387 8 1 0.000349474 0.000294851 0.000183675 9 1 0.000239868 -0.000370934 -0.000073555 10 1 -0.000250181 0.000072391 0.000058955 11 1 -0.000069694 0.000020252 0.000055818 12 8 0.000191006 -0.001147264 -0.000809686 13 1 -0.000026309 0.000040218 -0.000037459 14 1 0.000198914 0.000056838 -0.000114053 15 1 -0.000057441 0.000088491 0.000035701 16 1 -0.000037957 0.000005427 0.000033763 17 1 -0.000018750 0.000050708 0.000006975 18 1 0.000021041 0.000019930 -0.000039379 19 1 0.000020597 -0.000030595 -0.000012719 20 1 -0.000007576 -0.000032030 0.000030127 21 1 0.000018962 -0.000030306 -0.000006948 22 1 -0.000058332 0.000025047 -0.000033462 23 1 -0.000016170 0.000065541 0.000022592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147264 RMS 0.000245614 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001182( 1) 3 C 2 0.000016( 2) 1 -0.002813( 23) 4 C 3 -0.000208( 3) 2 -0.000146( 24) 1 -0.007962( 44) 0 5 C 4 0.000918( 4) 3 -0.001911( 25) 2 -0.004231( 45) 0 6 C 1 -0.000001( 5) 2 -0.005122( 26) 3 -0.004593( 46) 0 7 C 6 -0.000247( 6) 1 0.001249( 27) 2 -0.003305( 47) 0 8 H 7 -0.000216( 7) 6 -0.000188( 28) 1 -0.000851( 48) 0 9 H 7 -0.000264( 8) 6 0.000247( 29) 1 -0.000657( 49) 0 10 H 7 -0.000111( 9) 6 -0.000001( 30) 1 -0.000463( 50) 0 11 H 6 0.000055( 10) 1 -0.000167( 31) 2 -0.000024( 51) 0 12 O 5 0.001221( 11) 6 -0.003842( 32) 1 0.000319( 52) 0 13 H 12 -0.000046( 12) 5 -0.000013( 33) 6 -0.000064( 53) 0 14 H 12 -0.000073( 13) 5 0.000385( 34) 6 0.000125( 54) 0 15 H 5 0.000008( 14) 6 0.000004( 35) 1 0.000202( 55) 0 16 H 4 0.000030( 15) 3 -0.000084( 36) 2 -0.000013( 56) 0 17 H 4 -0.000023( 16) 3 0.000083( 37) 2 -0.000055( 57) 0 18 H 3 0.000004( 17) 2 0.000008( 38) 1 0.000095( 58) 0 19 H 3 -0.000013( 18) 2 0.000042( 39) 1 0.000059( 59) 0 20 H 2 -0.000012( 19) 1 0.000075( 40) 6 0.000045( 60) 0 21 H 2 0.000013( 20) 1 -0.000024( 41) 6 0.000063( 61) 0 22 H 1 -0.000028( 21) 2 0.000096( 42) 3 0.000091( 62) 0 23 H 1 0.000016( 22) 2 -0.000063( 43) 3 0.000120( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007962278 RMS 0.001658642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 7.37D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.91D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.01D-08 Maximum DWI energy std dev = 0.000000034 at pt 40 Maximum DWI gradient std dev = 0.084454757 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 3.68552 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516655 -0.577980 -0.182686 2 6 0 -1.526000 -0.592531 1.344587 3 6 0 -0.092830 -0.611532 1.876927 4 6 0 0.684834 0.637871 1.441382 5 6 0 0.318912 1.141995 0.031075 6 6 0 -0.585605 0.374361 -0.796806 7 6 0 -0.612683 0.590213 -2.247287 8 1 0 -0.075622 -0.266074 -2.685248 9 1 0 -1.625562 0.558530 -2.649831 10 1 0 -0.083448 1.492208 -2.548633 11 1 0 -0.350173 2.035719 0.121998 12 8 0 2.519609 -0.698066 -1.091645 13 1 0 3.344669 -0.655295 -0.592853 14 1 0 2.531150 -1.571365 -1.502323 15 1 0 1.163664 1.520573 -0.543655 16 1 0 0.516710 1.450206 2.149931 17 1 0 1.755146 0.431915 1.447955 18 1 0 0.409364 -1.508422 1.501400 19 1 0 -0.090916 -0.681750 2.965432 20 1 0 -2.058885 0.288646 1.713721 21 1 0 -2.082199 -1.466190 1.685419 22 1 0 -1.181239 -1.555105 -0.577163 23 1 0 -2.508412 -0.453694 -0.630284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527370 0.000000 3 C 2.504078 1.528962 0.000000 4 C 2.993734 2.532005 1.534753 0.000000 5 C 2.524542 2.852647 2.579061 1.541754 0.000000 6 C 1.466612 2.530768 2.891999 2.587071 1.446651 7 C 2.538586 3.890320 4.327075 3.910512 2.522551 8 H 2.904595 4.295315 4.575268 4.292375 3.084919 9 H 2.718514 4.158151 4.920350 4.699175 3.362836 10 H 3.455064 4.645885 4.900142 4.152152 2.634281 11 H 2.878356 3.128097 3.186524 2.183115 1.120126 12 O 4.139089 4.723698 3.955344 3.401082 3.080486 13 H 4.879209 5.242236 4.232981 3.589584 3.574178 14 H 4.371839 5.052076 4.384732 4.117645 3.821993 15 H 3.423205 3.907040 3.461772 2.224593 1.089606 16 H 3.699893 2.999003 2.167217 1.090960 2.150271 17 H 3.792566 3.438909 2.165135 1.089967 2.138815 18 H 2.722391 2.146877 1.094363 2.164732 3.032285 19 H 3.457476 2.166695 1.090769 2.160073 3.479146 20 H 2.154394 1.093938 2.168486 2.779231 3.035362 21 H 2.144428 1.090323 2.173639 3.484695 3.912137 22 H 1.105843 2.176817 2.845615 3.516518 3.145593 23 H 1.095160 2.210096 3.485120 3.959816 3.313213 6 7 8 9 10 6 C 0.000000 7 C 1.466704 0.000000 8 H 2.058264 1.101576 0.000000 9 H 2.132869 1.090399 1.756001 0.000000 10 H 2.137906 1.088344 1.763599 1.805578 0.000000 11 H 1.913044 2.787814 3.640639 3.389946 2.738396 12 O 3.298391 3.578606 3.075941 4.603197 3.700813 13 H 4.068027 4.466439 4.028400 5.514320 4.493198 14 H 3.741358 3.887296 3.146165 4.809520 4.161293 15 H 2.106616 2.631224 3.051943 3.625092 2.361362 16 H 3.325026 4.620675 5.164826 5.331241 4.736924 17 H 3.243667 4.391638 4.574086 5.313856 4.525192 18 H 3.133143 4.416051 4.393934 5.064181 5.064525 19 H 3.938847 5.390971 5.665968 5.951857 5.927146 20 H 2.912155 4.227533 4.857157 4.393312 4.849596 21 H 3.433491 4.674874 4.956748 4.806495 5.538440 22 H 2.031221 2.777581 2.707029 2.993463 3.791827 23 H 2.100141 2.701524 3.190069 2.425405 3.653361 11 12 13 14 15 11 H 0.000000 12 O 4.145137 0.000000 13 H 4.626492 0.965063 0.000000 14 H 4.894026 0.965111 1.525822 0.000000 15 H 1.732100 2.657299 3.081169 3.514134 0.000000 16 H 2.281847 4.374299 4.466917 5.150418 2.771083 17 H 2.960188 2.882851 2.805977 3.649582 2.345535 18 H 3.878219 3.440014 3.705367 3.678082 3.731760 19 H 3.941696 4.824415 4.946245 5.256184 4.328728 20 H 2.916427 5.459514 5.950606 5.905167 4.122889 21 H 4.208036 5.429432 5.941293 5.608542 4.942180 22 H 3.751468 3.833469 4.614515 3.825966 3.867749 23 H 3.379512 5.055054 5.856672 5.235153 4.170058 16 17 18 19 20 16 H 0.000000 17 H 1.750260 0.000000 18 H 3.030775 2.361968 0.000000 19 H 2.362094 2.636462 1.754154 0.000000 20 H 2.858880 3.825963 3.060521 2.526133 0.000000 21 H 3.933887 4.287704 2.498705 2.493789 1.755219 22 H 4.399087 4.083100 2.617751 3.808088 3.068849 23 H 4.528333 4.825071 3.764299 4.338833 2.499501 21 22 23 21 H 0.000000 22 H 2.436988 0.000000 23 H 2.563062 1.725490 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0110817 1.5669509 1.1413328 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.3092974268 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.46D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000188 0.000079 -0.000022 Rot= 1.000000 -0.000025 0.000041 -0.000106 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8326668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1277 1144. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1277 1144. Error on total polarization charges = 0.01045 SCF Done: E(RB3LYP) = -350.920225096 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10553020D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000170995 0.000231191 0.000078458 2 6 0.000021057 -0.000185033 0.000062669 3 6 0.000095771 -0.000025562 -0.000118880 4 6 -0.000265159 0.000300736 0.000184345 5 6 -0.000501096 0.000579617 0.000303057 6 6 -0.000145062 0.000229043 0.000155380 7 6 0.000516511 -0.000312849 0.000009354 8 1 0.000343950 0.000310390 0.000187556 9 1 0.000251319 -0.000372654 -0.000071189 10 1 -0.000258767 0.000064636 0.000059332 11 1 -0.000065244 0.000019736 0.000053647 12 8 0.000152275 -0.001088650 -0.000793311 13 1 -0.000027656 0.000042527 -0.000038592 14 1 0.000187865 0.000045593 -0.000107670 15 1 -0.000053898 0.000083367 0.000034072 16 1 -0.000038052 0.000005096 0.000032395 17 1 -0.000017873 0.000049751 0.000008110 18 1 0.000021046 0.000019256 -0.000039013 19 1 0.000020857 -0.000030497 -0.000012748 20 1 -0.000007036 -0.000032495 0.000030797 21 1 0.000019416 -0.000030536 -0.000007092 22 1 -0.000061882 0.000026820 -0.000035062 23 1 -0.000017347 0.000070519 0.000024387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088650 RMS 0.000239340 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001184( 1) 3 C 2 0.000011( 2) 1 -0.002881( 23) 4 C 3 -0.000202( 3) 2 -0.000192( 24) 1 -0.007885( 44) 0 5 C 4 0.000925( 4) 3 -0.001895( 25) 2 -0.004159( 45) 0 6 C 1 -0.000006( 5) 2 -0.005120( 26) 3 -0.004547( 46) 0 7 C 6 -0.000246( 6) 1 0.001248( 27) 2 -0.003326( 47) 0 8 H 7 -0.000233( 7) 6 -0.000181( 28) 1 -0.000851( 48) 0 9 H 7 -0.000276( 8) 6 0.000250( 29) 1 -0.000657( 49) 0 10 H 7 -0.000122( 9) 6 0.000006( 30) 1 -0.000466( 50) 0 11 H 6 0.000053( 10) 1 -0.000157( 31) 2 -0.000021( 51) 0 12 O 5 0.001147( 11) 6 -0.003842( 32) 1 0.000354( 52) 0 13 H 12 -0.000048( 12) 5 -0.000015( 33) 6 -0.000067( 53) 0 14 H 12 -0.000061( 13) 5 0.000367( 34) 6 0.000114( 54) 0 15 H 5 0.000007( 14) 6 0.000004( 35) 1 0.000191( 55) 0 16 H 4 0.000029( 15) 3 -0.000083( 36) 2 -0.000015( 56) 0 17 H 4 -0.000022( 16) 3 0.000080( 37) 2 -0.000056( 57) 0 18 H 3 0.000005( 17) 2 0.000008( 38) 1 0.000093( 58) 0 19 H 3 -0.000013( 18) 2 0.000043( 39) 1 0.000059( 59) 0 20 H 2 -0.000012( 19) 1 0.000077( 40) 6 0.000045( 60) 0 21 H 2 0.000012( 20) 1 -0.000024( 41) 6 0.000064( 61) 0 22 H 1 -0.000030( 21) 2 0.000101( 42) 3 0.000096( 62) 0 23 H 1 0.000017( 22) 2 -0.000068( 43) 3 0.000129( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007885229 RMS 0.001649361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.35D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.23D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 9.59D-09 Maximum DWI energy std dev = 0.000000048 at pt 45 Maximum DWI gradient std dev = 0.087704515 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 3.75643 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517276 -0.577115 -0.182406 2 6 0 -1.525914 -0.593195 1.344810 3 6 0 -0.092484 -0.611631 1.876501 4 6 0 0.683903 0.638923 1.442027 5 6 0 0.317176 1.143993 0.032135 6 6 0 -0.586095 0.375183 -0.796217 7 6 0 -0.610826 0.589328 -2.246831 8 1 0 -0.057487 -0.259047 -2.680261 9 1 0 -1.620798 0.542533 -2.654745 10 1 0 -0.092309 1.498180 -2.546652 11 1 0 -0.352981 2.036648 0.124200 12 8 0 2.519927 -0.700734 -1.093689 13 1 0 3.344221 -0.653341 -0.594047 14 1 0 2.538895 -1.572184 -1.507982 15 1 0 1.161480 1.524105 -0.542304 16 1 0 0.515076 1.450446 2.151327 17 1 0 1.754428 0.434019 1.448303 18 1 0 0.410303 -1.507663 1.499712 19 1 0 -0.090023 -0.683068 2.964923 20 1 0 -2.059200 0.287278 1.715053 21 1 0 -2.081372 -1.467527 1.685119 22 1 0 -1.183969 -1.554181 -0.578753 23 1 0 -2.509165 -0.450656 -0.629273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527325 0.000000 3 C 2.504061 1.528972 0.000000 4 C 2.993781 2.531967 1.534741 0.000000 5 C 2.524571 2.852704 2.579093 1.541875 0.000000 6 C 1.466539 2.530813 2.891518 2.586927 1.446767 7 C 2.538522 3.890454 4.325834 3.909789 2.522405 8 H 2.910572 4.297573 4.570516 4.283604 3.076685 9 H 2.716025 4.158765 4.919352 4.701540 3.367020 10 H 3.453555 4.644626 4.900570 4.153358 2.635009 11 H 2.877734 3.127576 3.186189 2.182986 1.120008 12 O 4.140619 4.725110 3.956596 3.405219 3.085872 13 H 4.879489 5.242232 4.232763 3.590659 3.575684 14 H 4.381762 5.061573 4.393352 4.127050 3.832182 15 H 3.423505 3.907204 3.461851 2.224679 1.089640 16 H 3.699699 2.998762 2.167214 1.090953 2.150361 17 H 3.792842 3.438971 2.165137 1.089976 2.138992 18 H 2.722315 2.146901 1.094366 2.164721 3.032117 19 H 3.457450 2.166709 1.090767 2.160054 3.479253 20 H 2.154347 1.093941 2.168427 2.778995 3.035348 21 H 2.144455 1.090322 2.173675 3.484677 3.912215 22 H 1.105822 2.177273 2.847457 3.518835 3.147501 23 H 1.095228 2.210001 3.484991 3.958933 3.311883 6 7 8 9 10 6 C 0.000000 7 C 1.466543 0.000000 8 H 2.057011 1.101719 0.000000 9 H 2.133716 1.090242 1.757021 0.000000 10 H 2.137515 1.088469 1.762643 1.805886 0.000000 11 H 1.913629 2.789804 3.636280 3.400335 2.737033 12 O 3.300523 3.577095 3.058653 4.596543 3.710808 13 H 4.067691 4.462994 4.009909 5.507087 4.500160 14 H 3.750254 3.890857 3.136840 4.805220 4.174830 15 H 2.106777 2.630643 3.039140 3.628631 2.364333 16 H 3.325174 4.620928 5.156980 5.337096 4.737321 17 H 3.243359 4.390053 4.561625 5.314032 4.527974 18 H 3.131965 4.413237 4.387487 5.058477 5.065646 19 H 3.938548 5.390047 5.661180 5.951978 5.927504 20 H 2.912773 4.229131 4.860464 4.399146 4.847378 21 H 3.433433 4.674761 4.961156 4.804881 5.537118 22 H 2.031548 2.775897 2.713424 2.982745 3.792262 23 H 2.099543 2.702175 3.202185 2.424491 3.649040 11 12 13 14 15 11 H 0.000000 12 O 4.150917 0.000000 13 H 4.628306 0.965064 0.000000 14 H 4.904144 0.965104 1.525811 0.000000 15 H 1.732201 2.664453 3.083554 3.523749 0.000000 16 H 2.281754 4.379170 4.468452 5.159717 2.771086 17 H 2.960210 2.887105 2.807309 3.657849 2.345718 18 H 3.877728 3.439095 3.704263 3.685281 3.731717 19 H 3.941536 4.825399 4.945824 5.263898 4.328800 20 H 2.915869 5.462014 5.950938 5.915068 4.122885 21 H 4.207499 5.429705 5.940922 5.617269 4.942405 22 H 3.752164 3.835671 4.616952 3.837122 3.870181 23 H 3.376912 5.056677 5.856999 5.245270 4.169038 16 17 18 19 20 16 H 0.000000 17 H 1.750246 0.000000 18 H 3.030839 2.362084 0.000000 19 H 2.362194 2.636288 1.754174 0.000000 20 H 2.858354 3.825761 3.060495 2.526145 0.000000 21 H 3.933632 4.287811 2.498886 2.493742 1.755201 22 H 4.400895 4.086083 2.619902 3.809619 3.068965 23 H 4.526804 4.824645 3.764722 4.338722 2.498576 21 22 23 21 H 0.000000 22 H 2.436792 0.000000 23 H 2.563873 1.725243 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0111306 1.5651572 1.1412009 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.2665469758 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.48D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000187 0.000083 -0.000018 Rot= 1.000000 -0.000026 0.000040 -0.000105 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8326668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1652 281. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1239 884. Error on total polarization charges = 0.01044 SCF Done: E(RB3LYP) = -350.920287901 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10463474D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000180096 0.000243355 0.000079996 2 6 0.000024654 -0.000187831 0.000063969 3 6 0.000101070 -0.000031152 -0.000121737 4 6 -0.000257709 0.000292088 0.000181453 5 6 -0.000480450 0.000561895 0.000292651 6 6 -0.000138507 0.000219214 0.000152004 7 6 0.000523275 -0.000328563 0.000003878 8 1 0.000337440 0.000322779 0.000190174 9 1 0.000262845 -0.000373012 -0.000067836 10 1 -0.000264395 0.000056496 0.000058341 11 1 -0.000061410 0.000019735 0.000052045 12 8 0.000118936 -0.001038190 -0.000778831 13 1 -0.000029224 0.000045530 -0.000040144 14 1 0.000177457 0.000036565 -0.000100761 15 1 -0.000050803 0.000079123 0.000032729 16 1 -0.000038136 0.000004642 0.000031426 17 1 -0.000017164 0.000048989 0.000009004 18 1 0.000021082 0.000018623 -0.000039130 19 1 0.000021306 -0.000030778 -0.000012959 20 1 -0.000006469 -0.000032955 0.000031622 21 1 0.000019792 -0.000030807 -0.000007302 22 1 -0.000065029 0.000028654 -0.000036463 23 1 -0.000018466 0.000075599 0.000025869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038190 RMS 0.000234218 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001187( 1) 3 C 2 0.000006( 2) 1 -0.002948( 23) 4 C 3 -0.000196( 3) 2 -0.000233( 24) 1 -0.007801( 44) 0 5 C 4 0.000931( 4) 3 -0.001874( 25) 2 -0.004087( 45) 0 6 C 1 -0.000014( 5) 2 -0.005099( 26) 3 -0.004484( 46) 0 7 C 6 -0.000248( 6) 1 0.001233( 27) 2 -0.003349( 47) 0 8 H 7 -0.000246( 7) 6 -0.000174( 28) 1 -0.000848( 48) 0 9 H 7 -0.000288( 8) 6 0.000251( 29) 1 -0.000654( 49) 0 10 H 7 -0.000131( 9) 6 0.000013( 30) 1 -0.000464( 50) 0 11 H 6 0.000052( 10) 1 -0.000149( 31) 2 -0.000017( 51) 0 12 O 5 0.001081( 11) 6 -0.003840( 32) 1 0.000383( 52) 0 13 H 12 -0.000050( 12) 5 -0.000017( 33) 6 -0.000071( 53) 0 14 H 12 -0.000052( 13) 5 0.000348( 34) 6 0.000103( 54) 0 15 H 5 0.000007( 14) 6 0.000005( 35) 1 0.000181( 55) 0 16 H 4 0.000028( 15) 3 -0.000083( 36) 2 -0.000016( 56) 0 17 H 4 -0.000021( 16) 3 0.000078( 37) 2 -0.000057( 57) 0 18 H 3 0.000005( 17) 2 0.000008( 38) 1 0.000093( 58) 0 19 H 3 -0.000013( 18) 2 0.000044( 39) 1 0.000059( 59) 0 20 H 2 -0.000013( 19) 1 0.000079( 40) 6 0.000044( 60) 0 21 H 2 0.000012( 20) 1 -0.000025( 41) 6 0.000064( 61) 0 22 H 1 -0.000032( 21) 2 0.000106( 42) 3 0.000101( 62) 0 23 H 1 0.000018( 22) 2 -0.000072( 43) 3 0.000138( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007801464 RMS 0.001637893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.59D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.73D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 9.57D-09 Maximum DWI energy std dev = 0.000000051 at pt 52 Maximum DWI gradient std dev = 0.090814881 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 3.82735 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517935 -0.576195 -0.182117 2 6 0 -1.525815 -0.593872 1.345040 3 6 0 -0.092117 -0.611753 1.876058 4 6 0 0.682992 0.639952 1.442665 5 6 0 0.315498 1.145950 0.033169 6 6 0 -0.586564 0.375982 -0.795633 7 6 0 -0.608930 0.588378 -2.246376 8 1 0 -0.039318 -0.251694 -2.675200 9 1 0 -1.615728 0.526368 -2.659638 10 1 0 -0.101391 1.504036 -2.544730 11 1 0 -0.355662 2.037580 0.126365 12 8 0 2.520159 -0.703311 -1.095720 13 1 0 3.343720 -0.651252 -0.595332 14 1 0 2.546321 -1.573027 -1.513237 15 1 0 1.159382 1.527508 -0.540986 16 1 0 0.513421 1.450665 2.152703 17 1 0 1.753731 0.436115 1.448689 18 1 0 0.411254 -1.506921 1.497992 19 1 0 -0.089096 -0.684419 2.964396 20 1 0 -2.059495 0.285879 1.716440 21 1 0 -2.080522 -1.468891 1.684804 22 1 0 -1.186871 -1.553195 -0.580436 23 1 0 -2.509965 -0.447387 -0.628191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527280 0.000000 3 C 2.504058 1.528983 0.000000 4 C 2.993829 2.531931 1.534727 0.000000 5 C 2.524601 2.852791 2.579129 1.542000 0.000000 6 C 1.466457 2.530868 2.891026 2.586780 1.446886 7 C 2.538442 3.890587 4.324567 3.909060 2.522257 8 H 2.916689 4.299894 4.565784 4.274760 3.068316 9 H 2.713544 4.159383 4.918257 4.703818 3.371161 10 H 3.451942 4.643330 4.901022 4.154662 2.635827 11 H 2.877127 3.127133 3.185882 2.182845 1.119886 12 O 4.142106 4.726435 3.957756 3.409243 3.091066 13 H 4.879761 5.242204 4.232529 3.591672 3.577020 14 H 4.391325 5.070580 4.401446 4.136016 3.841976 15 H 3.423797 3.907381 3.461905 2.224764 1.089670 16 H 3.699453 2.998488 2.167205 1.090946 2.150453 17 H 3.793165 3.439046 2.165139 1.089985 2.139176 18 H 2.722276 2.146926 1.094369 2.164709 3.031930 19 H 3.457432 2.166719 1.090765 2.160033 3.479373 20 H 2.154292 1.093944 2.168363 2.778769 3.035411 21 H 2.144482 1.090321 2.173711 3.484661 3.912314 22 H 1.105799 2.177761 2.849415 3.521253 3.149445 23 H 1.095307 2.209899 3.484863 3.957995 3.310492 6 7 8 9 10 6 C 0.000000 7 C 1.466379 0.000000 8 H 2.055778 1.101848 0.000000 9 H 2.134551 1.090079 1.758037 0.000000 10 H 2.137110 1.088595 1.761665 1.806172 0.000000 11 H 1.914238 2.791815 3.631751 3.410768 2.735703 12 O 3.302522 3.575426 3.041322 4.589501 3.720824 13 H 4.067242 4.459380 3.991296 5.499479 4.507128 14 H 3.758797 3.894198 3.127556 4.800453 4.188397 15 H 2.106937 2.630066 3.026105 3.632107 2.367506 16 H 3.325297 4.621159 5.148999 5.342867 4.737796 17 H 3.243081 4.388492 4.549128 5.314109 4.530930 18 H 3.130763 4.410368 4.381112 5.052604 5.066780 19 H 3.938241 5.389099 5.656392 5.952006 5.927896 20 H 2.913444 4.230787 4.863805 4.405090 4.845167 21 H 3.433371 4.674625 4.965654 4.803256 5.535722 22 H 2.031847 2.774114 2.720077 2.971798 3.792542 23 H 2.098915 2.702825 3.214442 2.423764 3.644503 11 12 13 14 15 11 H 0.000000 12 O 4.156479 0.000000 13 H 4.629912 0.965065 0.000000 14 H 4.913887 0.965096 1.525800 0.000000 15 H 1.732307 2.671329 3.085657 3.533014 0.000000 16 H 2.281626 4.383932 4.469937 5.168608 2.771124 17 H 2.960197 2.891319 2.808639 3.665769 2.345889 18 H 3.877242 3.438111 3.703178 3.691934 3.731606 19 H 3.941415 4.826294 4.945400 5.271076 4.328859 20 H 2.915449 5.464428 5.951238 5.924516 4.122958 21 H 4.207043 5.429889 5.940535 5.625477 4.942624 22 H 3.752884 3.837954 4.619521 3.848017 3.872621 23 H 3.374231 5.058283 5.857326 5.255131 4.167964 16 17 18 19 20 16 H 0.000000 17 H 1.750233 0.000000 18 H 3.030908 2.362216 0.000000 19 H 2.362299 2.636091 1.754195 0.000000 20 H 2.857788 3.825566 3.060466 2.526133 0.000000 21 H 3.933355 4.287924 2.499059 2.493698 1.755181 22 H 4.402751 4.089235 2.622215 3.811262 3.069089 23 H 4.525134 4.824221 3.765208 4.338603 2.497578 21 22 23 21 H 0.000000 22 H 2.436603 0.000000 23 H 2.564730 1.725013 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112522 1.5634192 1.1410922 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.2269477945 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.49D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000185 0.000086 -0.000014 Rot= 1.000000 -0.000026 0.000039 -0.000103 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8296707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1278 496. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1652 1353. Error on total polarization charges = 0.01044 SCF Done: E(RB3LYP) = -350.920350356 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10363616D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.62D-01 1.48D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 7.35D-03 1.25D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.15D-05 1.22D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.04D-07 5.44D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.66D-10 1.38D-06. 35 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.55D-13 5.84D-08. 5 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.47D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 370 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189732 0.000257952 0.000081946 2 6 0.000027812 -0.000189886 0.000065406 3 6 0.000106552 -0.000037559 -0.000126213 4 6 -0.000250859 0.000283894 0.000178893 5 6 -0.000462572 0.000548642 0.000284043 6 6 -0.000132728 0.000212282 0.000149327 7 6 0.000532798 -0.000345540 0.000000067 8 1 0.000332238 0.000329205 0.000192752 9 1 0.000271132 -0.000372894 -0.000063181 10 1 -0.000267853 0.000048855 0.000055841 11 1 -0.000057921 0.000019751 0.000050786 12 8 0.000087504 -0.000991257 -0.000766109 13 1 -0.000030751 0.000048532 -0.000042246 14 1 0.000167586 0.000027183 -0.000094643 15 1 -0.000048121 0.000075421 0.000031587 16 1 -0.000038113 0.000004033 0.000030628 17 1 -0.000016518 0.000048209 0.000009694 18 1 0.000021025 0.000018037 -0.000039577 19 1 0.000021895 -0.000031322 -0.000013353 20 1 -0.000005854 -0.000033369 0.000032557 21 1 0.000020099 -0.000030980 -0.000007586 22 1 -0.000068145 0.000030550 -0.000037715 23 1 -0.000019473 0.000080258 0.000027095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991257 RMS 0.000230023 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001194( 1) 3 C 2 0.000000( 2) 1 -0.003028( 23) 4 C 3 -0.000188( 3) 2 -0.000272( 24) 1 -0.007731( 44) 0 5 C 4 0.000939( 4) 3 -0.001853( 25) 2 -0.004023( 45) 0 6 C 1 -0.000026( 5) 2 -0.005076( 26) 3 -0.004419( 46) 0 7 C 6 -0.000251( 6) 1 0.001204( 27) 2 -0.003388( 47) 0 8 H 7 -0.000255( 7) 6 -0.000172( 28) 1 -0.000843( 48) 0 9 H 7 -0.000297( 8) 6 0.000247( 29) 1 -0.000650( 49) 0 10 H 7 -0.000138( 9) 6 0.000023( 30) 1 -0.000459( 50) 0 11 H 6 0.000050( 10) 1 -0.000142( 31) 2 -0.000014( 51) 0 12 O 5 0.001020( 11) 6 -0.003848( 32) 1 0.000413( 52) 0 13 H 12 -0.000053( 12) 5 -0.000019( 33) 6 -0.000075( 53) 0 14 H 12 -0.000043( 13) 5 0.000330( 34) 6 0.000093( 54) 0 15 H 5 0.000006( 14) 6 0.000006( 35) 1 0.000172( 55) 0 16 H 4 0.000027( 15) 3 -0.000082( 36) 2 -0.000017( 56) 0 17 H 4 -0.000021( 16) 3 0.000077( 37) 2 -0.000057( 57) 0 18 H 3 0.000006( 17) 2 0.000007( 38) 1 0.000093( 58) 0 19 H 3 -0.000014( 18) 2 0.000045( 39) 1 0.000060( 59) 0 20 H 2 -0.000013( 19) 1 0.000081( 40) 6 0.000044( 60) 0 21 H 2 0.000012( 20) 1 -0.000025( 41) 6 0.000065( 61) 0 22 H 1 -0.000035( 21) 2 0.000110( 42) 3 0.000106( 62) 0 23 H 1 0.000020( 22) 2 -0.000076( 43) 3 0.000147( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007730849 RMS 0.001628884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.33D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.22D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 7.55D-09 Maximum DWI energy std dev = 0.000000032 at pt 71 Maximum DWI gradient std dev = 0.067508391 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 3.89826 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518625 -0.575222 -0.181818 2 6 0 -1.525708 -0.594549 1.345274 3 6 0 -0.091736 -0.611896 1.875603 4 6 0 0.682108 0.640945 1.443290 5 6 0 0.313886 1.147864 0.034167 6 6 0 -0.587025 0.376767 -0.795056 7 6 0 -0.607016 0.587346 -2.245923 8 1 0 -0.021138 -0.243874 -2.669960 9 1 0 -1.610248 0.509938 -2.664461 10 1 0 -0.110823 1.509696 -2.542940 11 1 0 -0.358148 2.038549 0.128474 12 8 0 2.520300 -0.705789 -1.097729 13 1 0 3.343154 -0.649088 -0.596706 14 1 0 2.553279 -1.573918 -1.518003 15 1 0 1.157404 1.530708 -0.539720 16 1 0 0.511785 1.450857 2.154048 17 1 0 1.753057 0.438161 1.449093 18 1 0 0.412197 -1.506212 1.496267 19 1 0 -0.088155 -0.685780 2.963855 20 1 0 -2.059761 0.284477 1.717859 21 1 0 -2.079674 -1.470252 1.684481 22 1 0 -1.189842 -1.552129 -0.582177 23 1 0 -2.510801 -0.443969 -0.627067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527231 0.000000 3 C 2.504065 1.528995 0.000000 4 C 2.993872 2.531897 1.534711 0.000000 5 C 2.524633 2.852912 2.579179 1.542135 0.000000 6 C 1.466364 2.530927 2.890533 2.586635 1.447011 7 C 2.538331 3.890703 4.323271 3.908326 2.522113 8 H 2.922859 4.302186 4.560983 4.265710 3.059654 9 H 2.710993 4.159930 4.916968 4.705920 3.375180 10 H 3.450172 4.641977 4.901534 4.156140 2.636813 11 H 2.876593 3.126820 3.185639 2.182698 1.119752 12 O 4.143531 4.727665 3.958819 3.413124 3.096042 13 H 4.880009 5.242145 4.232277 3.592622 3.578198 14 H 4.400362 5.078942 4.408872 4.144412 3.851260 15 H 3.424057 3.907558 3.461919 2.224840 1.089697 16 H 3.699167 2.998196 2.167191 1.090938 2.150549 17 H 3.793510 3.439123 2.165131 1.089993 2.139370 18 H 2.722276 2.146952 1.094370 2.164703 3.031752 19 H 3.457417 2.166723 1.090763 2.160005 3.479505 20 H 2.154225 1.093947 2.168292 2.778544 3.035532 21 H 2.144511 1.090319 2.173752 3.484646 3.912440 22 H 1.105772 2.178263 2.851413 3.523675 3.151355 23 H 1.095393 2.209799 3.484743 3.957030 3.309081 6 7 8 9 10 6 C 0.000000 7 C 1.466206 0.000000 8 H 2.054431 1.101810 0.000000 9 H 2.135275 1.089789 1.758845 0.000000 10 H 2.136679 1.088649 1.760450 1.806256 0.000000 11 H 1.914892 2.793866 3.626880 3.421241 2.734466 12 O 3.304391 3.573604 3.023935 4.581928 3.730926 13 H 4.066697 4.455618 3.972536 5.491371 4.514214 14 H 3.766873 3.897229 3.118276 4.794975 4.201977 15 H 2.107085 2.629494 3.012644 3.635436 2.371019 16 H 3.325397 4.621376 5.140737 5.348494 4.738438 17 H 3.242831 4.386951 4.536467 5.313972 4.534155 18 H 3.129571 4.407467 4.374783 5.046465 5.067982 19 H 3.937929 5.388122 5.651517 5.951845 5.928357 20 H 2.914140 4.232466 4.867041 4.411080 4.842926 21 H 3.433305 4.674453 4.970184 4.801543 5.534216 22 H 2.032079 2.772200 2.726946 2.960536 3.792578 23 H 2.098271 2.703461 3.226742 2.423202 3.639680 11 12 13 14 15 11 H 0.000000 12 O 4.161781 0.000000 13 H 4.631297 0.965054 0.000000 14 H 4.923130 0.965073 1.525779 0.000000 15 H 1.732422 2.677830 3.087436 3.541779 0.000000 16 H 2.281472 4.388543 4.471361 5.176961 2.771207 17 H 2.960145 2.895442 2.809949 3.673210 2.346026 18 H 3.876806 3.437091 3.702123 3.697924 3.731415 19 H 3.941352 4.827101 4.944980 5.277595 4.328889 20 H 2.915202 5.466728 5.951492 5.933344 4.123095 21 H 4.206720 5.429996 5.940134 5.633019 4.942823 22 H 3.753626 3.840213 4.622094 3.858394 3.874951 23 H 3.371595 5.059846 5.857626 5.264547 4.166858 16 17 18 19 20 16 H 0.000000 17 H 1.750220 0.000000 18 H 3.030982 2.362355 0.000000 19 H 2.362400 2.635870 1.754216 0.000000 20 H 2.857193 3.825367 3.060432 2.526091 0.000000 21 H 3.933068 4.288038 2.499227 2.493660 1.755159 22 H 4.404587 4.092428 2.624608 3.812954 3.069209 23 H 4.523383 4.823803 3.765743 4.338480 2.496547 21 22 23 21 H 0.000000 22 H 2.436441 0.000000 23 H 2.565615 1.724809 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0114551 1.5617553 1.1410132 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.1927504889 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.50D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000178 0.000084 -0.000008 Rot= 1.000000 -0.000024 0.000038 -0.000100 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8306688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1187 940. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1619 212. Error on total polarization charges = 0.01043 SCF Done: E(RB3LYP) = -350.920412565 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10249923D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000198428 0.000277388 0.000084853 2 6 0.000030242 -0.000189146 0.000066830 3 6 0.000109788 -0.000043204 -0.000130509 4 6 -0.000243716 0.000274909 0.000174420 5 6 -0.000444213 0.000535063 0.000276093 6 6 -0.000126393 0.000213693 0.000154801 7 6 0.000545173 -0.000332385 0.000063421 8 1 0.000376906 0.000253670 0.000158524 9 1 0.000202951 -0.000380017 -0.000086336 10 1 -0.000245224 0.000088323 0.000047779 11 1 -0.000056566 0.000021896 0.000050107 12 8 0.000046730 -0.000932362 -0.000754383 13 1 -0.000022215 0.000051223 -0.000039165 14 1 0.000159322 0.000003219 -0.000096069 15 1 -0.000046444 0.000073991 0.000030355 16 1 -0.000038665 0.000003853 0.000031150 17 1 -0.000015974 0.000048215 0.000009924 18 1 0.000021792 0.000017175 -0.000041102 19 1 0.000022759 -0.000032562 -0.000013483 20 1 -0.000005799 -0.000033644 0.000034197 21 1 0.000020382 -0.000031921 -0.000007847 22 1 -0.000071983 0.000028882 -0.000040842 23 1 -0.000020426 0.000083742 0.000027284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932362 RMS 0.000223174 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001208( 1) 3 C 2 -0.000006( 2) 1 -0.003122( 23) 4 C 3 -0.000179( 3) 2 -0.000307( 24) 1 -0.007686( 44) 0 5 C 4 0.000951( 4) 3 -0.001833( 25) 2 -0.003974( 45) 0 6 C 1 -0.000040( 5) 2 -0.005080( 26) 3 -0.004468( 46) 0 7 C 6 -0.000253( 6) 1 0.001168( 27) 2 -0.003513( 47) 0 8 H 7 -0.000162( 7) 6 -0.000184( 28) 1 -0.000873( 48) 0 9 H 7 -0.000227( 8) 6 0.000245( 29) 1 -0.000687( 49) 0 10 H 7 -0.000093( 9) 6 0.000013( 30) 1 -0.000473( 50) 0 11 H 6 0.000052( 10) 1 -0.000136( 31) 2 -0.000014( 51) 0 12 O 5 0.000964( 11) 6 -0.003856( 32) 1 0.000455( 52) 0 13 H 12 -0.000044( 12) 5 -0.000020( 33) 6 -0.000082( 53) 0 14 H 12 -0.000018( 13) 5 0.000324( 34) 6 0.000086( 54) 0 15 H 5 0.000007( 14) 6 0.000006( 35) 1 0.000168( 55) 0 16 H 4 0.000028( 15) 3 -0.000084( 36) 2 -0.000017( 56) 0 17 H 4 -0.000020( 16) 3 0.000077( 37) 2 -0.000057( 57) 0 18 H 3 0.000008( 17) 2 0.000006( 38) 1 0.000095( 58) 0 19 H 3 -0.000014( 18) 2 0.000047( 39) 1 0.000063( 59) 0 20 H 2 -0.000013( 19) 1 0.000084( 40) 6 0.000044( 60) 0 21 H 2 0.000013( 20) 1 -0.000026( 41) 6 0.000067( 61) 0 22 H 1 -0.000033( 21) 2 0.000116( 42) 3 0.000114( 62) 0 23 H 1 0.000021( 22) 2 -0.000077( 43) 3 0.000153( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007686349 RMS 0.001632670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.22D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.48D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.83D-09 Maximum DWI energy std dev = 0.000000030 at pt 60 Maximum DWI gradient std dev = 0.046541995 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 3.96918 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519356 -0.574182 -0.181508 2 6 0 -1.525594 -0.595229 1.345516 3 6 0 -0.091334 -0.612063 1.875121 4 6 0 0.681242 0.641920 1.443911 5 6 0 0.312318 1.149762 0.035153 6 6 0 -0.587462 0.377548 -0.794473 7 6 0 -0.605043 0.586228 -2.245468 8 1 0 -0.002909 -0.236160 -2.664665 9 1 0 -1.604694 0.493377 -2.669281 10 1 0 -0.120236 1.515264 -2.541213 11 1 0 -0.360560 2.039525 0.130577 12 8 0 2.520358 -0.708188 -1.099737 13 1 0 3.342578 -0.646814 -0.598200 14 1 0 2.559944 -1.574884 -1.522450 15 1 0 1.155481 1.533858 -0.538470 16 1 0 0.510130 1.451022 2.155392 17 1 0 1.752403 0.440209 1.449518 18 1 0 0.413149 -1.505515 1.494471 19 1 0 -0.087165 -0.687203 2.963285 20 1 0 -2.060013 0.283048 1.719351 21 1 0 -2.078802 -1.471636 1.684142 22 1 0 -1.193008 -1.551009 -0.583992 23 1 0 -2.511682 -0.440328 -0.625885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527183 0.000000 3 C 2.504078 1.529008 0.000000 4 C 2.993914 2.531866 1.534695 0.000000 5 C 2.524669 2.853063 2.579234 1.542274 0.000000 6 C 1.466268 2.530996 2.890019 2.586478 1.447134 7 C 2.538198 3.890813 4.321928 3.907576 2.521974 8 H 2.929152 4.304538 4.556180 4.256698 3.051092 9 H 2.708501 4.160519 4.915674 4.708069 3.379310 10 H 3.448409 4.640677 4.902078 4.157681 2.637870 11 H 2.876051 3.126550 3.185410 2.182544 1.119621 12 O 4.144923 4.728821 3.959793 3.416911 3.100869 13 H 4.880298 5.242117 4.232054 3.593572 3.579287 14 H 4.409106 5.086902 4.415856 4.152473 3.860264 15 H 3.424326 3.907759 3.461929 2.224925 1.089723 16 H 3.698833 2.997868 2.167172 1.090932 2.150651 17 H 3.793895 3.439216 2.165128 1.090002 2.139565 18 H 2.722290 2.146982 1.094374 2.164695 3.031546 19 H 3.457408 2.166728 1.090763 2.159980 3.479653 20 H 2.154163 1.093951 2.168222 2.778333 3.035732 21 H 2.144541 1.090319 2.173791 3.484634 3.912588 22 H 1.105752 2.178792 2.853515 3.526208 3.153334 23 H 1.095490 2.209703 3.484624 3.956018 3.307617 6 7 8 9 10 6 C 0.000000 7 C 1.466030 0.000000 8 H 2.053279 1.102095 0.000000 9 H 2.136137 1.089744 1.760103 0.000000 10 H 2.136305 1.088857 1.759685 1.806729 0.000000 11 H 1.915561 2.795968 3.622159 3.431858 2.733326 12 O 3.306139 3.571602 3.006441 4.574197 3.740899 13 H 4.066086 4.451696 3.953631 5.483149 4.521169 14 H 3.774666 3.900039 3.108867 4.789273 4.215478 15 H 2.107235 2.628933 2.999256 3.638890 2.374612 16 H 3.325471 4.621585 5.132518 5.354160 4.739155 17 H 3.242590 4.385407 4.523836 5.313890 4.537450 18 H 3.128325 4.404458 4.368383 5.040247 5.069157 19 H 3.937606 5.387109 5.646623 5.951677 5.928867 20 H 2.914901 4.234223 4.870405 4.417198 4.840816 21 H 3.433236 4.674250 4.974721 4.799827 5.532737 22 H 2.032319 2.770197 2.733927 2.949140 3.792570 23 H 2.097609 2.704097 3.239174 2.422787 3.634808 11 12 13 14 15 11 H 0.000000 12 O 4.166928 0.000000 13 H 4.632577 0.965066 0.000000 14 H 4.932119 0.965099 1.525801 0.000000 15 H 1.732543 2.684154 3.089060 3.550353 0.000000 16 H 2.281296 4.393071 4.472801 5.185014 2.771323 17 H 2.960073 2.899530 2.811303 3.680396 2.346163 18 H 3.876357 3.435983 3.701107 3.703424 3.731179 19 H 3.941323 4.827812 4.944587 5.283652 4.328923 20 H 2.915056 5.468968 5.951779 5.941817 4.123309 21 H 4.206444 5.430020 5.939763 5.640111 4.943034 22 H 3.754400 3.842581 4.624858 3.868581 3.877355 23 H 3.368862 5.061394 5.857966 5.273750 4.165709 16 17 18 19 20 16 H 0.000000 17 H 1.750213 0.000000 18 H 3.031062 2.362512 0.000000 19 H 2.362512 2.635633 1.754242 0.000000 20 H 2.856559 3.825183 3.060402 2.526042 0.000000 21 H 3.932757 4.288162 2.499389 2.493624 1.755138 22 H 4.406484 4.095798 2.627132 3.814738 3.069341 23 H 4.521510 4.823387 3.766320 4.338360 2.495477 21 22 23 21 H 0.000000 22 H 2.436261 0.000000 23 H 2.566555 1.724607 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0117219 1.5601277 1.1409555 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.1581197172 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.51D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000177 0.000081 -0.000006 Rot= 1.000000 -0.000022 0.000036 -0.000097 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8336667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 258. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 1667 1313. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 258. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1263 573. Error on total polarization charges = 0.01042 SCF Done: E(RB3LYP) = -350.920474247 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10127398D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000208486 0.000290668 0.000087024 2 6 0.000031004 -0.000188713 0.000068559 3 6 0.000115173 -0.000050076 -0.000137366 4 6 -0.000237158 0.000267571 0.000172983 5 6 -0.000431813 0.000533194 0.000269914 6 6 -0.000122914 0.000206684 0.000146733 7 6 0.000563691 -0.000398054 -0.000001538 8 1 0.000318832 0.000331104 0.000195100 9 1 0.000284350 -0.000368559 -0.000054598 10 1 -0.000270635 0.000035611 0.000050847 11 1 -0.000052989 0.000021415 0.000050546 12 8 0.000027856 -0.000917508 -0.000752665 13 1 -0.000031988 0.000052512 -0.000047621 14 1 0.000149131 0.000023537 -0.000076948 15 1 -0.000045235 0.000070984 0.000030546 16 1 -0.000038499 0.000002695 0.000030484 17 1 -0.000015813 0.000047642 0.000010415 18 1 0.000021178 0.000017333 -0.000042051 19 1 0.000023686 -0.000033501 -0.000014655 20 1 -0.000004917 -0.000034426 0.000035371 21 1 0.000020720 -0.000031722 -0.000008284 22 1 -0.000074866 0.000034165 -0.000041228 23 1 -0.000020308 0.000087444 0.000028430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917508 RMS 0.000225316 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001222( 1) 3 C 2 -0.000013( 2) 1 -0.003221( 23) 4 C 3 -0.000167( 3) 2 -0.000343( 24) 1 -0.007616( 44) 0 5 C 4 0.000964( 4) 3 -0.001803( 25) 2 -0.003913( 45) 0 6 C 1 -0.000058( 5) 2 -0.005035( 26) 3 -0.004272( 46) 0 7 C 6 -0.000264( 6) 1 0.001121( 27) 2 -0.003512( 47) 0 8 H 7 -0.000261( 7) 6 -0.000171( 28) 1 -0.000820( 48) 0 9 H 7 -0.000311( 8) 6 0.000240( 29) 1 -0.000636( 49) 0 10 H 7 -0.000148( 9) 6 0.000039( 30) 1 -0.000446( 50) 0 11 H 6 0.000051( 10) 1 -0.000132( 31) 2 -0.000008( 51) 0 12 O 5 0.000911( 11) 6 -0.003890( 32) 1 0.000478( 52) 0 13 H 12 -0.000057( 12) 5 -0.000017( 33) 6 -0.000084( 53) 0 14 H 12 -0.000039( 13) 5 0.000290( 34) 6 0.000071( 54) 0 15 H 5 0.000006( 14) 6 0.000007( 35) 1 0.000163( 55) 0 16 H 4 0.000026( 15) 3 -0.000084( 36) 2 -0.000017( 56) 0 17 H 4 -0.000020( 16) 3 0.000075( 37) 2 -0.000058( 57) 0 18 H 3 0.000007( 17) 2 0.000004( 38) 1 0.000097( 58) 0 19 H 3 -0.000015( 18) 2 0.000049( 39) 1 0.000064( 59) 0 20 H 2 -0.000013( 19) 1 0.000087( 40) 6 0.000043( 60) 0 21 H 2 0.000012( 20) 1 -0.000027( 41) 6 0.000067( 61) 0 22 H 1 -0.000039( 21) 2 0.000121( 42) 3 0.000116( 62) 0 23 H 1 0.000021( 22) 2 -0.000080( 43) 3 0.000160( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007615742 RMS 0.001617251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 4.74D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.16D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 8.87D-09 Maximum DWI energy std dev = 0.000000046 at pt 54 Maximum DWI gradient std dev = 0.093144566 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 4.04009 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520126 -0.573068 -0.181186 2 6 0 -1.525475 -0.595916 1.345766 3 6 0 -0.090910 -0.612257 1.874606 4 6 0 0.680387 0.642881 1.444533 5 6 0 0.310773 1.151669 0.036132 6 6 0 -0.587879 0.378325 -0.793885 7 6 0 -0.602983 0.584980 -2.245012 8 1 0 0.015090 -0.228211 -2.659233 9 1 0 -1.598717 0.476823 -2.673952 10 1 0 -0.129724 1.520463 -2.539634 11 1 0 -0.362914 2.040524 0.132710 12 8 0 2.520341 -0.710516 -1.101749 13 1 0 3.341977 -0.644429 -0.599851 14 1 0 2.566300 -1.575852 -1.526590 15 1 0 1.153596 1.536970 -0.537220 16 1 0 0.508454 1.451155 2.156748 17 1 0 1.751760 0.442263 1.449958 18 1 0 0.414109 -1.504826 1.492587 19 1 0 -0.086122 -0.688698 2.962675 20 1 0 -2.060249 0.281588 1.720918 21 1 0 -2.077910 -1.473046 1.683781 22 1 0 -1.196315 -1.549794 -0.585892 23 1 0 -2.512601 -0.436484 -0.624660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527132 0.000000 3 C 2.504091 1.529024 0.000000 4 C 2.993952 2.531837 1.534677 0.000000 5 C 2.524705 2.853244 2.579296 1.542424 0.000000 6 C 1.466162 2.531075 2.889477 2.586311 1.447262 7 C 2.538032 3.890912 4.320515 3.906806 2.521846 8 H 2.935393 4.306805 4.551310 4.247625 3.042448 9 H 2.705981 4.161042 4.914159 4.709969 3.383212 10 H 3.446501 4.639345 4.902603 4.159329 2.639056 11 H 2.875505 3.126319 3.185190 2.182375 1.119484 12 O 4.146287 4.729915 3.960679 3.420624 3.105591 13 H 4.880616 5.242124 4.231865 3.594543 3.580313 14 H 4.417529 5.094441 4.422376 4.160170 3.868962 15 H 3.424588 3.907974 3.461918 2.225009 1.089743 16 H 3.698453 2.997509 2.167144 1.090925 2.150763 17 H 3.794307 3.439322 2.165126 1.090008 2.139767 18 H 2.722307 2.147012 1.094378 2.164685 3.031321 19 H 3.457398 2.166735 1.090762 2.159953 3.479818 20 H 2.154105 1.093954 2.168150 2.778130 3.035999 21 H 2.144571 1.090318 2.173831 3.484621 3.912759 22 H 1.105728 2.179342 2.855686 3.528804 3.155333 23 H 1.095596 2.209619 3.484510 3.954966 3.306103 6 7 8 9 10 6 C 0.000000 7 C 1.465846 0.000000 8 H 2.052067 1.102213 0.000000 9 H 2.136854 1.089575 1.761154 0.000000 10 H 2.135890 1.088992 1.758731 1.806977 0.000000 11 H 1.916271 2.798178 3.617318 3.442342 2.732446 12 O 3.307777 3.569386 2.989090 4.565987 3.750683 13 H 4.065396 4.447551 3.934777 5.474446 4.527938 14 H 3.782130 3.902522 3.099628 4.783020 4.228708 15 H 2.107385 2.628384 2.985799 3.642082 2.378412 16 H 3.325530 4.621801 5.124193 5.359586 4.740051 17 H 3.242350 4.383833 4.511210 5.313523 4.540853 18 H 3.127010 4.401297 4.361946 5.033732 5.070201 19 H 3.937264 5.386039 5.641644 5.951299 5.929393 20 H 2.915727 4.236068 4.873669 4.423348 4.838806 21 H 3.433161 4.674002 4.979160 4.798068 5.531162 22 H 2.032510 2.768029 2.740953 2.937533 3.792255 23 H 2.096927 2.704731 3.251474 2.422584 3.629720 11 12 13 14 15 11 H 0.000000 12 O 4.171962 0.000000 13 H 4.633771 0.965067 0.000000 14 H 4.940824 0.965094 1.525800 0.000000 15 H 1.732678 2.690331 3.090540 3.558686 0.000000 16 H 2.281089 4.397535 4.474278 5.192733 2.771468 17 H 2.959971 2.903589 2.812722 3.687289 2.346287 18 H 3.875892 3.434781 3.700134 3.708423 3.730882 19 H 3.941316 4.828424 4.944231 5.289224 4.328945 20 H 2.914997 5.471154 5.952102 5.949903 4.123587 21 H 4.206210 5.429967 5.939423 5.646746 4.943244 22 H 3.755173 3.845000 4.627739 3.878513 3.879762 23 H 3.366055 5.062925 5.858322 5.282696 4.164512 16 17 18 19 20 16 H 0.000000 17 H 1.750207 0.000000 18 H 3.031144 2.362685 0.000000 19 H 2.362628 2.635374 1.754268 0.000000 20 H 2.855884 3.825003 3.060369 2.525984 0.000000 21 H 3.932420 4.288292 2.499545 2.493590 1.755115 22 H 4.408402 4.099283 2.629746 3.816588 3.069481 23 H 4.519534 4.822967 3.766925 4.338247 2.494390 21 22 23 21 H 0.000000 22 H 2.436086 0.000000 23 H 2.567550 1.724405 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0120788 1.5585388 1.1409258 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.1279982445 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.52D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000175 0.000083 -0.000003 Rot= 1.000000 -0.000021 0.000035 -0.000094 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8356683. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 284. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1641 1369. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 284. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1421 358. Error on total polarization charges = 0.01042 SCF Done: E(RB3LYP) = -350.920535572 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.99928610D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000217487 0.000306813 0.000088990 2 6 0.000031692 -0.000188201 0.000069873 3 6 0.000120112 -0.000057059 -0.000145890 4 6 -0.000232380 0.000261821 0.000171988 5 6 -0.000421891 0.000531077 0.000266595 6 6 -0.000116691 0.000204737 0.000146929 7 6 0.000583440 -0.000426121 -0.000001394 8 1 0.000312873 0.000331517 0.000194328 9 1 0.000285518 -0.000362938 -0.000050996 10 1 -0.000268922 0.000026042 0.000048029 11 1 -0.000050831 0.000021459 0.000050019 12 8 -0.000001941 -0.000878092 -0.000742177 13 1 -0.000032593 0.000054450 -0.000050654 14 1 0.000140064 0.000017466 -0.000071626 15 1 -0.000043350 0.000068872 0.000029832 16 1 -0.000038126 0.000001816 0.000030138 17 1 -0.000015298 0.000046790 0.000010517 18 1 0.000020811 0.000016950 -0.000043265 19 1 0.000024463 -0.000034546 -0.000015464 20 1 -0.000004339 -0.000034573 0.000036301 21 1 0.000020752 -0.000031525 -0.000008682 22 1 -0.000077570 0.000035605 -0.000041705 23 1 -0.000018308 0.000087642 0.000028312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878092 RMS 0.000223498 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001234( 1) 3 C 2 -0.000024( 2) 1 -0.003318( 23) 4 C 3 -0.000158( 3) 2 -0.000393( 24) 1 -0.007526( 44) 0 5 C 4 0.000974( 4) 3 -0.001779( 25) 2 -0.003841( 45) 0 6 C 1 -0.000073( 5) 2 -0.005014( 26) 3 -0.004175( 46) 0 7 C 6 -0.000269( 6) 1 0.001082( 27) 2 -0.003576( 47) 0 8 H 7 -0.000263( 7) 6 -0.000167( 28) 1 -0.000809( 48) 0 9 H 7 -0.000312( 8) 6 0.000235( 29) 1 -0.000625( 49) 0 10 H 7 -0.000153( 9) 6 0.000046( 30) 1 -0.000431( 50) 0 11 H 6 0.000050( 10) 1 -0.000127( 31) 2 -0.000006( 51) 0 12 O 5 0.000857( 11) 6 -0.003914( 32) 1 0.000510( 52) 0 13 H 12 -0.000059( 12) 5 -0.000016( 33) 6 -0.000088( 53) 0 14 H 12 -0.000033( 13) 5 0.000274( 34) 6 0.000063( 54) 0 15 H 5 0.000006( 14) 6 0.000008( 35) 1 0.000157( 55) 0 16 H 4 0.000025( 15) 3 -0.000084( 36) 2 -0.000017( 56) 0 17 H 4 -0.000019( 16) 3 0.000074( 37) 2 -0.000057( 57) 0 18 H 3 0.000008( 17) 2 0.000002( 38) 1 0.000098( 58) 0 19 H 3 -0.000016( 18) 2 0.000050( 39) 1 0.000066( 59) 0 20 H 2 -0.000013( 19) 1 0.000090( 40) 6 0.000043( 60) 0 21 H 2 0.000012( 20) 1 -0.000028( 41) 6 0.000067( 61) 0 22 H 1 -0.000041( 21) 2 0.000124( 42) 3 0.000120( 62) 0 23 H 1 0.000019( 22) 2 -0.000078( 43) 3 0.000161( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007525919 RMS 0.001608007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 4.91D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.27D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 9.24D-09 Maximum DWI energy std dev = 0.000000053 at pt 50 Maximum DWI gradient std dev = 0.092544503 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 4.11100 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520920 -0.571898 -0.180854 2 6 0 -1.525355 -0.596603 1.346021 3 6 0 -0.090468 -0.612475 1.874056 4 6 0 0.679541 0.643831 1.445155 5 6 0 0.309249 1.153587 0.037108 6 6 0 -0.588276 0.379097 -0.793292 7 6 0 -0.600842 0.583621 -2.244556 8 1 0 0.032976 -0.220112 -2.653730 9 1 0 -1.592452 0.460276 -2.678512 10 1 0 -0.139242 1.525388 -2.538156 11 1 0 -0.365208 2.041550 0.134856 12 8 0 2.520238 -0.712777 -1.103755 13 1 0 3.341354 -0.641938 -0.601654 14 1 0 2.572354 -1.576847 -1.530444 15 1 0 1.151750 1.540036 -0.535974 16 1 0 0.506772 1.451257 2.158118 17 1 0 1.751127 0.444311 1.450404 18 1 0 0.415070 -1.504147 1.490620 19 1 0 -0.085032 -0.690259 2.962026 20 1 0 -2.060468 0.280111 1.722542 21 1 0 -2.077010 -1.474467 1.683402 22 1 0 -1.199691 -1.548508 -0.587827 23 1 0 -2.513528 -0.432562 -0.623443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527081 0.000000 3 C 2.504095 1.529044 0.000000 4 C 2.993982 2.531812 1.534658 0.000000 5 C 2.524742 2.853452 2.579365 1.542583 0.000000 6 C 1.466048 2.531159 2.888904 2.586133 1.447394 7 C 2.537841 3.891002 4.319038 3.906018 2.521729 8 H 2.941678 4.309078 4.546431 4.238550 3.033807 9 H 2.703479 4.161533 4.912497 4.711716 3.386995 10 H 3.444491 4.637994 4.903106 4.161048 2.640335 11 H 2.874970 3.126134 3.184988 2.182201 1.119341 12 O 4.147596 4.730932 3.961465 3.424251 3.110202 13 H 4.880952 5.242170 4.231714 3.595536 3.581283 14 H 4.425631 5.101583 4.428459 4.167534 3.877388 15 H 3.424842 3.908199 3.461885 2.225092 1.089759 16 H 3.698037 2.997127 2.167112 1.090918 2.150885 17 H 3.794730 3.439438 2.165121 1.090015 2.139975 18 H 2.722310 2.147043 1.094381 2.164676 3.031080 19 H 3.457380 2.166743 1.090761 2.159922 3.479996 20 H 2.154053 1.093957 2.168079 2.777928 3.036314 21 H 2.144602 1.090318 2.173874 3.484611 3.912950 22 H 1.105705 2.179896 2.857866 3.531413 3.157334 23 H 1.095705 2.209566 3.484406 3.953910 3.304582 6 7 8 9 10 6 C 0.000000 7 C 1.465659 0.000000 8 H 2.050911 1.102332 0.000000 9 H 2.137525 1.089414 1.762259 0.000000 10 H 2.135455 1.089128 1.757779 1.807203 0.000000 11 H 1.917020 2.800479 3.612461 3.452766 2.731754 12 O 3.309294 3.566961 2.971803 4.557425 3.760281 13 H 4.064631 4.443200 3.915906 5.465405 4.534522 14 H 3.789286 3.904708 3.090459 4.776352 4.241709 15 H 2.107530 2.627844 2.972317 3.645133 2.382354 16 H 3.325579 4.622028 5.115842 5.364865 4.741078 17 H 3.242102 4.382225 4.498602 5.312977 4.544319 18 H 3.125630 4.397999 4.355500 5.027004 5.071133 19 H 3.936901 5.384917 5.636638 5.950774 5.929927 20 H 2.916602 4.237983 4.876935 4.429534 4.836877 21 H 3.433080 4.673720 4.983589 4.796282 5.529523 22 H 2.032659 2.765746 2.748102 2.925823 3.791725 23 H 2.096243 2.705366 3.263723 2.422571 3.624490 11 12 13 14 15 11 H 0.000000 12 O 4.176873 0.000000 13 H 4.634885 0.965068 0.000000 14 H 4.949272 0.965089 1.525801 0.000000 15 H 1.732828 2.696349 3.091874 3.566797 0.000000 16 H 2.280874 4.401920 4.475786 5.200147 2.771644 17 H 2.959850 2.907596 2.814196 3.693907 2.346393 18 H 3.875422 3.433480 3.699210 3.712949 3.730526 19 H 3.941341 4.828925 4.943912 5.294339 4.328954 20 H 2.915016 5.473267 5.952457 5.957621 4.123912 21 H 4.206024 5.429834 5.939129 5.652952 4.943455 22 H 3.755948 3.847401 4.630675 3.888142 3.882147 23 H 3.363260 5.064387 5.858665 5.291335 4.163298 16 17 18 19 20 16 H 0.000000 17 H 1.750205 0.000000 18 H 3.031233 2.362870 0.000000 19 H 2.362750 2.635096 1.754295 0.000000 20 H 2.855176 3.824824 3.060336 2.525923 0.000000 21 H 3.932066 4.288429 2.499701 2.493559 1.755093 22 H 4.410308 4.102808 2.632368 3.818444 3.069624 23 H 4.517528 4.822554 3.767525 4.338155 2.493353 21 22 23 21 H 0.000000 22 H 2.435908 0.000000 23 H 2.568588 1.724173 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0125175 1.5569884 1.1409267 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.1007942189 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.53D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000175 0.000083 -0.000001 Rot= 1.000000 -0.000020 0.000034 -0.000093 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8376723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1656 210. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1651 44. Error on total polarization charges = 0.01042 SCF Done: E(RB3LYP) = -350.920596401 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.98461265D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000221380 0.000317553 0.000090214 2 6 0.000031246 -0.000186320 0.000070234 3 6 0.000123661 -0.000063338 -0.000154267 4 6 -0.000228216 0.000256386 0.000170853 5 6 -0.000413680 0.000529931 0.000264016 6 6 -0.000109784 0.000202086 0.000146892 7 6 0.000606311 -0.000451380 -0.000001988 8 1 0.000305736 0.000332064 0.000195812 9 1 0.000288612 -0.000355761 -0.000047793 10 1 -0.000266878 0.000017213 0.000045732 11 1 -0.000049197 0.000021851 0.000049849 12 8 -0.000036149 -0.000841495 -0.000732304 13 1 -0.000033261 0.000056426 -0.000053944 14 1 0.000131385 0.000011760 -0.000066917 15 1 -0.000041874 0.000067403 0.000029511 16 1 -0.000037866 0.000001005 0.000030092 17 1 -0.000014947 0.000046136 0.000010499 18 1 0.000020487 0.000016671 -0.000044669 19 1 0.000025224 -0.000035701 -0.000016336 20 1 -0.000003871 -0.000034606 0.000037038 21 1 0.000020644 -0.000031329 -0.000009040 22 1 -0.000078688 0.000036351 -0.000041662 23 1 -0.000017514 0.000087093 0.000028177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841495 RMS 0.000222080 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001251( 1) 3 C 2 -0.000040( 2) 1 -0.003432( 23) 4 C 3 -0.000154( 3) 2 -0.000460( 24) 1 -0.007465( 44) 0 5 C 4 0.000986( 4) 3 -0.001772( 25) 2 -0.003778( 45) 0 6 C 1 -0.000082( 5) 2 -0.005033( 26) 3 -0.004086( 46) 0 7 C 6 -0.000274( 6) 1 0.001065( 27) 2 -0.003639( 47) 0 8 H 7 -0.000267( 7) 6 -0.000168( 28) 1 -0.000796( 48) 0 9 H 7 -0.000315( 8) 6 0.000232( 29) 1 -0.000609( 49) 0 10 H 7 -0.000158( 9) 6 0.000053( 30) 1 -0.000417( 50) 0 11 H 6 0.000050( 10) 1 -0.000124( 31) 2 -0.000004( 51) 0 12 O 5 0.000802( 11) 6 -0.003961( 32) 1 0.000535( 52) 0 13 H 12 -0.000062( 12) 5 -0.000014( 33) 6 -0.000093( 53) 0 14 H 12 -0.000026( 13) 5 0.000258( 34) 6 0.000057( 54) 0 15 H 5 0.000006( 14) 6 0.000009( 35) 1 0.000154( 55) 0 16 H 4 0.000025( 15) 3 -0.000085( 36) 2 -0.000016( 56) 0 17 H 4 -0.000019( 16) 3 0.000073( 37) 2 -0.000057( 57) 0 18 H 3 0.000008( 17) 2 0.000000( 38) 1 0.000100( 58) 0 19 H 3 -0.000017( 18) 2 0.000052( 39) 1 0.000069( 59) 0 20 H 2 -0.000013( 19) 1 0.000091( 40) 6 0.000042( 60) 0 21 H 2 0.000012( 20) 1 -0.000028( 41) 6 0.000066( 61) 0 22 H 1 -0.000042( 21) 2 0.000124( 42) 3 0.000121( 62) 0 23 H 1 0.000018( 22) 2 -0.000077( 43) 3 0.000160( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007464699 RMS 0.001605987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.68D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.79D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 9.33D-09 Maximum DWI energy std dev = 0.000000058 at pt 54 Maximum DWI gradient std dev = 0.092779633 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 4.18192 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521728 -0.570689 -0.180515 2 6 0 -1.525236 -0.597288 1.346278 3 6 0 -0.090010 -0.612716 1.873471 4 6 0 0.678702 0.644770 1.445779 5 6 0 0.307737 1.155520 0.038086 6 6 0 -0.588650 0.379863 -0.792692 7 6 0 -0.598598 0.582164 -2.244097 8 1 0 0.050747 -0.211881 -2.648122 9 1 0 -1.585875 0.443801 -2.682977 10 1 0 -0.148731 1.530035 -2.536761 11 1 0 -0.367466 2.042598 0.137025 12 8 0 2.520029 -0.714972 -1.105760 13 1 0 3.340700 -0.639325 -0.603626 14 1 0 2.578109 -1.577871 -1.534040 15 1 0 1.149932 1.543080 -0.534721 16 1 0 0.505080 1.451328 2.159505 17 1 0 1.750501 0.446357 1.450853 18 1 0 0.416029 -1.503474 1.488567 19 1 0 -0.083897 -0.691888 2.961337 20 1 0 -2.060673 0.278625 1.724210 21 1 0 -2.076105 -1.475895 1.683007 22 1 0 -1.203101 -1.547172 -0.589777 23 1 0 -2.514453 -0.428611 -0.622241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527029 0.000000 3 C 2.504085 1.529067 0.000000 4 C 2.994005 2.531788 1.534637 0.000000 5 C 2.524782 2.853680 2.579438 1.542750 0.000000 6 C 1.465928 2.531247 2.888301 2.585944 1.447530 7 C 2.537639 3.891087 4.317495 3.905201 2.521614 8 H 2.947965 4.311321 4.541506 4.229444 3.025151 9 H 2.701040 4.162023 4.910708 4.713313 3.390648 10 H 3.442392 4.636622 4.903568 4.162807 2.641678 11 H 2.874443 3.125975 3.184795 2.182023 1.119194 12 O 4.148818 4.731861 3.962143 3.427789 3.114701 13 H 4.881284 5.242254 4.231606 3.596553 3.582196 14 H 4.433407 5.108347 4.434130 4.174590 3.885562 15 H 3.425091 3.908434 3.461835 2.225173 1.089772 16 H 3.697594 2.996723 2.167078 1.090910 2.151016 17 H 3.795158 3.439562 2.165115 1.090021 2.140185 18 H 2.722283 2.147075 1.094384 2.164667 3.030820 19 H 3.457352 2.166754 1.090760 2.159891 3.480185 20 H 2.154014 1.093960 2.168013 2.777726 3.036664 21 H 2.144632 1.090318 2.173920 3.484603 3.913159 22 H 1.105684 2.180449 2.860029 3.534018 3.159333 23 H 1.095815 2.209540 3.484307 3.952858 3.303067 6 7 8 9 10 6 C 0.000000 7 C 1.465470 0.000000 8 H 2.049783 1.102448 0.000000 9 H 2.138159 1.089255 1.763425 0.000000 10 H 2.134995 1.089262 1.756834 1.807393 0.000000 11 H 1.917807 2.802861 3.607578 3.463103 2.731245 12 O 3.310674 3.564297 2.954545 4.548497 3.769629 13 H 4.063777 4.438608 3.896981 5.456006 4.540843 14 H 3.796140 3.906583 3.081341 4.769274 4.254431 15 H 2.107674 2.627296 2.958811 3.648022 2.386391 16 H 3.325621 4.622258 5.107442 5.369995 4.742213 17 H 3.241843 4.380567 4.485983 5.312247 4.547803 18 H 3.124177 4.394558 4.349004 5.020088 5.071923 19 H 3.936516 5.383741 5.631568 5.950127 5.930449 20 H 2.917516 4.239960 4.880161 4.435765 4.835021 21 H 3.432994 4.673412 4.987976 4.794515 5.527824 22 H 2.032779 2.763381 2.755344 2.914100 3.790996 23 H 2.095567 2.706028 3.275884 2.422807 3.619161 11 12 13 14 15 11 H 0.000000 12 O 4.181667 0.000000 13 H 4.635922 0.965070 0.000000 14 H 4.957485 0.965086 1.525805 0.000000 15 H 1.732991 2.702231 3.093074 3.574726 0.000000 16 H 2.280650 4.406226 4.477328 5.207280 2.771842 17 H 2.959715 2.911551 2.815729 3.700273 2.346484 18 H 3.874940 3.432067 3.698340 3.717025 3.730121 19 H 3.941391 4.829310 4.943641 5.299024 4.328953 20 H 2.915083 5.475290 5.952838 5.964986 4.124270 21 H 4.205865 5.429611 5.938882 5.658754 4.943667 22 H 3.756724 3.849739 4.633627 3.897450 3.884515 23 H 3.360492 5.065748 5.858973 5.299657 4.162084 16 17 18 19 20 16 H 0.000000 17 H 1.750207 0.000000 18 H 3.031327 2.363065 0.000000 19 H 2.362880 2.634801 1.754323 0.000000 20 H 2.854436 3.824644 3.060304 2.525871 0.000000 21 H 3.931692 4.288573 2.499860 2.493529 1.755071 22 H 4.412192 4.106348 2.634958 3.820280 3.069772 23 H 4.515513 4.822149 3.768099 4.338081 2.492374 21 22 23 21 H 0.000000 22 H 2.435727 0.000000 23 H 2.569654 1.723914 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0130513 1.5554742 1.1409655 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.0768748501 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.54D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000176 0.000083 0.000001 Rot= 1.000000 -0.000020 0.000035 -0.000091 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8386752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1486 672. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1671 284. Error on total polarization charges = 0.01042 SCF Done: E(RB3LYP) = -350.920656725 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.96861815D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.59D-01 1.47D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 7.21D-03 1.24D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 7.96D-05 1.23D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.05D-07 5.48D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.76D-10 1.41D-06. 34 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.62D-13 5.95D-08. 5 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.57D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 369 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221441 0.000323334 0.000090171 2 6 0.000030420 -0.000184151 0.000069675 3 6 0.000126359 -0.000069087 -0.000162302 4 6 -0.000224847 0.000251552 0.000170479 5 6 -0.000407854 0.000530208 0.000263304 6 6 -0.000102777 0.000199501 0.000147419 7 6 0.000634081 -0.000474472 -0.000000279 8 1 0.000296409 0.000331670 0.000197068 9 1 0.000290836 -0.000347476 -0.000045649 10 1 -0.000263716 0.000010695 0.000043238 11 1 -0.000047904 0.000022045 0.000049842 12 8 -0.000072838 -0.000808958 -0.000724495 13 1 -0.000034739 0.000058731 -0.000057842 14 1 0.000122910 0.000007205 -0.000062274 15 1 -0.000040137 0.000066510 0.000029649 16 1 -0.000037541 0.000000188 0.000030101 17 1 -0.000014666 0.000045459 0.000010426 18 1 0.000020065 0.000016470 -0.000045967 19 1 0.000025858 -0.000036782 -0.000017203 20 1 -0.000003456 -0.000034447 0.000037351 21 1 0.000020411 -0.000030965 -0.000009353 22 1 -0.000078705 0.000036695 -0.000041080 23 1 -0.000016728 0.000086075 0.000027719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808958 RMS 0.000221277 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001273( 1) 3 C 2 -0.000058( 2) 1 -0.003556( 23) 4 C 3 -0.000153( 3) 2 -0.000536( 24) 1 -0.007437( 44) 0 5 C 4 0.001001( 4) 3 -0.001780( 25) 2 -0.003728( 45) 0 6 C 1 -0.000088( 5) 2 -0.005090( 26) 3 -0.004013( 46) 0 7 C 6 -0.000280( 6) 1 0.001064( 27) 2 -0.003695( 47) 0 8 H 7 -0.000270( 7) 6 -0.000168( 28) 1 -0.000779( 48) 0 9 H 7 -0.000316( 8) 6 0.000230( 29) 1 -0.000593( 49) 0 10 H 7 -0.000160( 9) 6 0.000058( 30) 1 -0.000404( 50) 0 11 H 6 0.000050( 10) 1 -0.000122( 31) 2 -0.000002( 51) 0 12 O 5 0.000747( 11) 6 -0.004032( 32) 1 0.000559( 52) 0 13 H 12 -0.000065( 12) 5 -0.000013( 33) 6 -0.000098( 53) 0 14 H 12 -0.000021( 13) 5 0.000242( 34) 6 0.000051( 54) 0 15 H 5 0.000006( 14) 6 0.000011( 35) 1 0.000151( 55) 0 16 H 4 0.000024( 15) 3 -0.000085( 36) 2 -0.000015( 56) 0 17 H 4 -0.000018( 16) 3 0.000071( 37) 2 -0.000056( 57) 0 18 H 3 0.000009( 17) 2 -0.000002( 38) 1 0.000101( 58) 0 19 H 3 -0.000018( 18) 2 0.000053( 39) 1 0.000071( 59) 0 20 H 2 -0.000013( 19) 1 0.000092( 40) 6 0.000041( 60) 0 21 H 2 0.000012( 20) 1 -0.000029( 41) 6 0.000066( 61) 0 22 H 1 -0.000042( 21) 2 0.000123( 42) 3 0.000121( 62) 0 23 H 1 0.000018( 22) 2 -0.000075( 43) 3 0.000159( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007436535 RMS 0.001611422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.46D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.31D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 8.72D-09 Maximum DWI energy std dev = 0.000000026 at pt 72 Maximum DWI gradient std dev = 0.068217990 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 4.25283 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522525 -0.569473 -0.180176 2 6 0 -1.525124 -0.597961 1.346531 3 6 0 -0.089549 -0.612972 1.872862 4 6 0 0.677873 0.645693 1.446399 5 6 0 0.306239 1.157463 0.039061 6 6 0 -0.589014 0.380624 -0.792089 7 6 0 -0.596267 0.580620 -2.243633 8 1 0 0.068383 -0.203307 -2.642364 9 1 0 -1.578892 0.427389 -2.687331 10 1 0 -0.158352 1.534400 -2.535454 11 1 0 -0.369645 2.043688 0.139199 12 8 0 2.519708 -0.717104 -1.107761 13 1 0 3.339986 -0.636641 -0.605758 14 1 0 2.583451 -1.578955 -1.537302 15 1 0 1.148165 1.546051 -0.533467 16 1 0 0.503412 1.451368 2.160900 17 1 0 1.749879 0.448366 1.451290 18 1 0 0.416968 -1.502816 1.486474 19 1 0 -0.082746 -0.693546 2.960619 20 1 0 -2.060859 0.277159 1.725878 21 1 0 -2.075223 -1.477297 1.682607 22 1 0 -1.206417 -1.545804 -0.591689 23 1 0 -2.515345 -0.424780 -0.621103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526975 0.000000 3 C 2.504052 1.529093 0.000000 4 C 2.994015 2.531767 1.534615 0.000000 5 C 2.524827 2.853924 2.579518 1.542926 0.000000 6 C 1.465799 2.531329 2.887675 2.585748 1.447676 7 C 2.537424 3.891157 4.315895 3.904357 2.521498 8 H 2.954223 4.313502 4.536522 4.220220 3.016340 9 H 2.698655 4.162484 4.908753 4.714697 3.394104 10 H 3.440144 4.635174 4.903998 4.164640 2.643114 11 H 2.873977 3.125874 3.184632 2.181847 1.119037 12 O 4.149923 4.732696 3.962724 3.431225 3.119077 13 H 4.881562 5.242349 4.231528 3.597579 3.583046 14 H 4.440708 5.114610 4.439288 4.181239 3.893404 15 H 3.425324 3.908664 3.461753 2.225239 1.089784 16 H 3.697142 2.996315 2.167042 1.090900 2.151154 17 H 3.795565 3.439683 2.165100 1.090027 2.140399 18 H 2.722221 2.147107 1.094385 2.164663 3.030569 19 H 3.457304 2.166765 1.090758 2.159853 3.480380 20 H 2.153980 1.093961 2.167948 2.777513 3.037011 21 H 2.144663 1.090316 2.173973 3.484598 3.913383 22 H 1.105663 2.180981 2.862094 3.536525 3.161270 23 H 1.095922 2.209550 3.484217 3.951850 3.301612 6 7 8 9 10 6 C 0.000000 7 C 1.465274 0.000000 8 H 2.048576 1.102401 0.000000 9 H 2.138688 1.088990 1.764458 0.000000 10 H 2.134476 1.089324 1.755695 1.807339 0.000000 11 H 1.918646 2.805319 3.602492 3.473323 2.730896 12 O 3.311919 3.561403 2.937344 4.539100 3.778834 13 H 4.062831 4.433785 3.878006 5.446143 4.547034 14 H 3.802608 3.908104 3.072318 4.761626 4.266939 15 H 2.107818 2.626741 2.945103 3.650668 2.390623 16 H 3.325663 4.622489 5.098877 5.374930 4.743477 17 H 3.241568 4.378853 4.473267 5.311247 4.551368 18 H 3.122691 4.391019 4.342527 5.012963 5.072631 19 H 3.936111 5.382512 5.626419 5.949310 5.930960 20 H 2.918422 4.241949 4.883242 4.441989 4.833129 21 H 3.432902 4.673082 4.992342 4.792759 5.526008 22 H 2.032849 2.760957 2.762731 2.902403 3.790030 23 H 2.094914 2.706712 3.287886 2.423310 3.613661 11 12 13 14 15 11 H 0.000000 12 O 4.186316 0.000000 13 H 4.636862 0.965058 0.000000 14 H 4.965378 0.965068 1.525803 0.000000 15 H 1.733168 2.707917 3.094100 3.582373 0.000000 16 H 2.280427 4.410427 4.478876 5.214032 2.772055 17 H 2.959564 2.915425 2.817291 3.706287 2.346537 18 H 3.874481 3.430585 3.697530 3.720574 3.729665 19 H 3.941468 4.829600 4.943418 5.303193 4.328923 20 H 2.915197 5.477194 5.953208 5.971861 4.124628 21 H 4.205763 5.429313 5.938671 5.664045 4.943870 22 H 3.757505 3.851893 4.636438 3.906198 3.886775 23 H 3.357889 5.066957 5.859183 5.307473 4.160909 16 17 18 19 20 16 H 0.000000 17 H 1.750211 0.000000 18 H 3.031424 2.363261 0.000000 19 H 2.363004 2.634493 1.754348 0.000000 20 H 2.853681 3.824452 3.060270 2.525823 0.000000 21 H 3.931311 4.288718 2.500028 2.493500 1.755049 22 H 4.413990 4.109765 2.637421 3.822025 3.069916 23 H 4.513576 4.821757 3.768621 4.338030 2.491505 21 22 23 21 H 0.000000 22 H 2.435558 0.000000 23 H 2.570716 1.723617 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136832 1.5540067 1.1410487 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.0581285140 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.56D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000170 0.000080 0.000004 Rot= 1.000000 -0.000018 0.000035 -0.000090 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8386752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1286 264. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1384 361. Error on total polarization charges = 0.01042 SCF Done: E(RB3LYP) = -350.920716517 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.95087026D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000215003 0.000325694 0.000089939 2 6 0.000029164 -0.000180203 0.000067692 3 6 0.000125476 -0.000072555 -0.000167593 4 6 -0.000221600 0.000245890 0.000168472 5 6 -0.000401562 0.000526702 0.000263651 6 6 -0.000093871 0.000200093 0.000156133 7 6 0.000650898 -0.000454940 0.000064466 8 1 0.000338519 0.000258534 0.000162622 9 1 0.000226607 -0.000353502 -0.000071085 10 1 -0.000235456 0.000050578 0.000035626 11 1 -0.000048574 0.000023937 0.000050289 12 8 -0.000122145 -0.000766612 -0.000719265 13 1 -0.000025656 0.000061489 -0.000056001 14 1 0.000116984 -0.000010052 -0.000063740 15 1 -0.000040049 0.000067212 0.000029455 16 1 -0.000037828 0.000000066 0.000031406 17 1 -0.000014343 0.000045487 0.000010113 18 1 0.000020628 0.000015593 -0.000048051 19 1 0.000026512 -0.000038302 -0.000017254 20 1 -0.000003750 -0.000033824 0.000037929 21 1 0.000020112 -0.000031436 -0.000009452 22 1 -0.000077111 0.000033676 -0.000042098 23 1 -0.000017951 0.000086475 0.000026745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766612 RMS 0.000216680 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001298( 1) 3 C 2 -0.000079( 2) 1 -0.003687( 23) 4 C 3 -0.000154( 3) 2 -0.000617( 24) 1 -0.007444( 44) 0 5 C 4 0.001019( 4) 3 -0.001798( 25) 2 -0.003693( 45) 0 6 C 1 -0.000093( 5) 2 -0.005203( 26) 3 -0.004089( 46) 0 7 C 6 -0.000281( 6) 1 0.001082( 27) 2 -0.003821( 47) 0 8 H 7 -0.000180( 7) 6 -0.000177( 28) 1 -0.000805( 48) 0 9 H 7 -0.000249( 8) 6 0.000236( 29) 1 -0.000627( 49) 0 10 H 7 -0.000112( 9) 6 0.000044( 30) 1 -0.000410( 50) 0 11 H 6 0.000052( 10) 1 -0.000121( 31) 2 -0.000003( 51) 0 12 O 5 0.000696( 11) 6 -0.004106( 32) 1 0.000593( 52) 0 13 H 12 -0.000057( 12) 5 -0.000012( 33) 6 -0.000105( 53) 0 14 H 12 -0.000003( 13) 5 0.000238( 34) 6 0.000046( 54) 0 15 H 5 0.000007( 14) 6 0.000011( 35) 1 0.000151( 55) 0 16 H 4 0.000024( 15) 3 -0.000087( 36) 2 -0.000014( 56) 0 17 H 4 -0.000018( 16) 3 0.000072( 37) 2 -0.000055( 57) 0 18 H 3 0.000010( 17) 2 -0.000004( 38) 1 0.000104( 58) 0 19 H 3 -0.000018( 18) 2 0.000054( 39) 1 0.000074( 59) 0 20 H 2 -0.000013( 19) 1 0.000093( 40) 6 0.000041( 60) 0 21 H 2 0.000012( 20) 1 -0.000029( 41) 6 0.000066( 61) 0 22 H 1 -0.000039( 21) 2 0.000123( 42) 3 0.000120( 62) 0 23 H 1 0.000019( 22) 2 -0.000075( 43) 3 0.000159( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007443642 RMS 0.001632935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.58D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.39D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 4.78D-09 Maximum DWI energy std dev = 0.000000029 at pt 52 Maximum DWI gradient std dev = 0.047337497 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.32375 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523322 -0.568236 -0.179835 2 6 0 -1.525013 -0.598636 1.346782 3 6 0 -0.089077 -0.613252 1.872220 4 6 0 0.677041 0.646613 1.447033 5 6 0 0.304735 1.159436 0.040060 6 6 0 -0.589344 0.381384 -0.791472 7 6 0 -0.593818 0.579014 -2.243156 8 1 0 0.085924 -0.194947 -2.636591 9 1 0 -1.571806 0.411092 -2.691681 10 1 0 -0.167704 1.538609 -2.534179 11 1 0 -0.371860 2.044785 0.141431 12 8 0 2.519278 -0.719194 -1.109786 13 1 0 3.339262 -0.633787 -0.608093 14 1 0 2.588595 -1.580116 -1.540363 15 1 0 1.146382 1.549090 -0.532173 16 1 0 0.501718 1.451379 2.162337 17 1 0 1.749258 0.450394 1.451736 18 1 0 0.417911 -1.502157 1.484277 19 1 0 -0.081549 -0.695293 2.959863 20 1 0 -2.061040 0.275680 1.727578 21 1 0 -2.074335 -1.478714 1.682189 22 1 0 -1.209800 -1.544426 -0.593621 23 1 0 -2.516232 -0.420865 -0.619959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526921 0.000000 3 C 2.504001 1.529121 0.000000 4 C 2.994020 2.531745 1.534594 0.000000 5 C 2.524876 2.854175 2.579597 1.543104 0.000000 6 C 1.465671 2.531412 2.887010 2.585533 1.447822 7 C 2.537214 3.891226 4.314230 3.903478 2.521381 8 H 2.960517 4.315708 4.531554 4.211130 3.007772 9 H 2.696442 4.163042 4.906828 4.716114 3.397622 10 H 3.437940 4.633785 4.904390 4.166449 2.644556 11 H 2.873492 3.125749 3.184456 2.181668 1.118883 12 O 4.150929 4.733450 3.963218 3.434616 3.123395 13 H 4.881847 5.242513 4.231534 3.598664 3.583868 14 H 4.447786 5.120613 4.444151 4.187707 3.901141 15 H 3.425570 3.908906 3.461674 2.225309 1.089794 16 H 3.696674 2.995885 2.167004 1.090893 2.151299 17 H 3.795973 3.439815 2.165092 1.090033 2.140611 18 H 2.722107 2.147140 1.094390 2.164658 3.030288 19 H 3.457247 2.166785 1.090759 2.159821 3.480586 20 H 2.153964 1.093964 2.167893 2.777298 3.037372 21 H 2.144696 1.090317 2.174025 3.484592 3.913617 22 H 1.105650 2.181523 2.864172 3.539080 3.163264 23 H 1.096036 2.209567 3.484114 3.950817 3.300126 6 7 8 9 10 6 C 0.000000 7 C 1.465081 0.000000 8 H 2.047585 1.102658 0.000000 9 H 2.139370 1.088960 1.765895 0.000000 10 H 2.134005 1.089537 1.755002 1.807652 0.000000 11 H 1.919508 2.807847 3.597690 3.483583 2.730711 12 O 3.313024 3.558264 2.920134 4.529559 3.787670 13 H 4.061791 4.428706 3.858963 5.436148 4.552793 14 H 3.808887 3.909413 3.063294 4.753880 4.279170 15 H 2.107965 2.626177 2.931690 3.653363 2.394778 16 H 3.325702 4.622725 5.090479 5.379887 4.744786 17 H 3.241266 4.377073 4.460668 5.310265 4.554829 18 H 3.121109 4.387325 4.335961 5.005808 5.073183 19 H 3.935684 5.381234 5.621271 5.948521 5.931462 20 H 2.919362 4.243993 4.886400 4.448318 4.831385 21 H 3.432807 4.672741 4.996662 4.791100 5.524241 22 H 2.032943 2.758513 2.770148 2.890839 3.789041 23 H 2.094258 2.707435 3.299857 2.424072 3.608235 11 12 13 14 15 11 H 0.000000 12 O 4.190919 0.000000 13 H 4.637776 0.965072 0.000000 14 H 4.973192 0.965085 1.525833 0.000000 15 H 1.733354 2.713594 3.095067 3.590035 0.000000 16 H 2.280204 4.414603 4.480497 5.220632 2.772277 17 H 2.959412 2.919291 2.818946 3.712158 2.346590 18 H 3.873986 3.428984 3.696805 3.723761 3.729188 19 H 3.941557 4.829794 4.943283 5.307035 4.328901 20 H 2.915292 5.479025 5.953633 5.978505 4.124997 21 H 4.205640 5.428929 5.938546 5.669042 4.944088 22 H 3.758309 3.854018 4.639336 3.914767 3.889114 23 H 3.355217 5.068066 5.859376 5.315098 4.159708 16 17 18 19 20 16 H 0.000000 17 H 1.750222 0.000000 18 H 3.031527 2.363471 0.000000 19 H 2.363144 2.634179 1.754379 0.000000 20 H 2.852895 3.824262 3.060244 2.525806 0.000000 21 H 3.930908 4.288873 2.500202 2.493470 1.755031 22 H 4.415818 4.113249 2.639866 3.823771 3.070075 23 H 4.511595 4.821350 3.769111 4.337985 2.490643 21 22 23 21 H 0.000000 22 H 2.435375 0.000000 23 H 2.571809 1.723324 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0143959 1.5525486 1.1411667 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.0389273796 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.57D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000172 0.000079 0.000004 Rot= 1.000000 -0.000020 0.000036 -0.000088 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8376723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1644 1371. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1633 151. Error on total polarization charges = 0.01042 SCF Done: E(RB3LYP) = -350.920775294 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.93213641D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000210602 0.000320349 0.000087056 2 6 0.000027654 -0.000177544 0.000065822 3 6 0.000126930 -0.000077125 -0.000173012 4 6 -0.000218904 0.000241468 0.000170457 5 6 -0.000399765 0.000531014 0.000265193 6 6 -0.000086723 0.000192371 0.000149017 7 6 0.000686860 -0.000501560 0.000007582 8 1 0.000267437 0.000323308 0.000192761 9 1 0.000298399 -0.000328043 -0.000040185 10 1 -0.000250257 -0.000002396 0.000039278 11 1 -0.000047451 0.000023175 0.000051472 12 8 -0.000144162 -0.000754620 -0.000717751 13 1 -0.000037232 0.000063489 -0.000066611 14 1 0.000108486 0.000002669 -0.000050514 15 1 -0.000039935 0.000066618 0.000030746 16 1 -0.000037441 -0.000001112 0.000031210 17 1 -0.000014584 0.000044960 0.000010178 18 1 0.000019662 0.000016261 -0.000048732 19 1 0.000026954 -0.000039092 -0.000018604 20 1 -0.000002981 -0.000034143 0.000037625 21 1 0.000019924 -0.000030615 -0.000009887 22 1 -0.000077940 0.000036295 -0.000039963 23 1 -0.000014328 0.000084272 0.000026864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754620 RMS 0.000219675 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001320( 1) 3 C 2 -0.000098( 2) 1 -0.003801( 23) 4 C 3 -0.000154( 3) 2 -0.000688( 24) 1 -0.007432( 44) 0 5 C 4 0.001037( 4) 3 -0.001808( 25) 2 -0.003653( 45) 0 6 C 1 -0.000097( 5) 2 -0.005268( 26) 3 -0.003895( 46) 0 7 C 6 -0.000290( 6) 1 0.001091( 27) 2 -0.003751( 47) 0 8 H 7 -0.000270( 7) 6 -0.000159( 28) 1 -0.000719( 48) 0 9 H 7 -0.000322( 8) 6 0.000228( 29) 1 -0.000553( 49) 0 10 H 7 -0.000161( 9) 6 0.000063( 30) 1 -0.000368( 50) 0 11 H 6 0.000052( 10) 1 -0.000122( 31) 2 0.000001( 51) 0 12 O 5 0.000648( 11) 6 -0.004193( 32) 1 0.000616( 52) 0 13 H 12 -0.000073( 12) 5 -0.000008( 33) 6 -0.000109( 53) 0 14 H 12 -0.000016( 13) 5 0.000213( 34) 6 0.000036( 54) 0 15 H 5 0.000006( 14) 6 0.000013( 35) 1 0.000151( 55) 0 16 H 4 0.000023( 15) 3 -0.000088( 36) 2 -0.000013( 56) 0 17 H 4 -0.000018( 16) 3 0.000071( 37) 2 -0.000055( 57) 0 18 H 3 0.000009( 17) 2 -0.000006( 38) 1 0.000105( 58) 0 19 H 3 -0.000019( 18) 2 0.000055( 39) 1 0.000075( 59) 0 20 H 2 -0.000013( 19) 1 0.000092( 40) 6 0.000040( 60) 0 21 H 2 0.000011( 20) 1 -0.000030( 41) 6 0.000065( 61) 0 22 H 1 -0.000042( 21) 2 0.000121( 42) 3 0.000120( 62) 0 23 H 1 0.000016( 22) 2 -0.000072( 43) 3 0.000156( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007432340 RMS 0.001631768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.33D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.22D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 9.46D-09 Maximum DWI energy std dev = 0.000000034 at pt 39 Maximum DWI gradient std dev = 0.093613158 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 4.39466 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524110 -0.566986 -0.179496 2 6 0 -1.524902 -0.599318 1.347029 3 6 0 -0.088592 -0.613553 1.871543 4 6 0 0.676195 0.647539 1.447688 5 6 0 0.303199 1.161460 0.041095 6 6 0 -0.589640 0.382138 -0.790842 7 6 0 -0.591223 0.577327 -2.242663 8 1 0 0.103045 -0.186486 -2.630749 9 1 0 -1.564320 0.395107 -2.695871 10 1 0 -0.176884 1.542425 -2.532998 11 1 0 -0.374141 2.045894 0.143750 12 8 0 2.518748 -0.721261 -1.111852 13 1 0 3.338502 -0.630709 -0.610683 14 1 0 2.593559 -1.581335 -1.543203 15 1 0 1.144561 1.552219 -0.530814 16 1 0 0.499991 1.451359 2.163827 17 1 0 1.748625 0.452453 1.452189 18 1 0 0.418862 -1.501485 1.481975 19 1 0 -0.080306 -0.697128 2.959063 20 1 0 -2.061213 0.274178 1.729306 21 1 0 -2.073438 -1.480149 1.681747 22 1 0 -1.213240 -1.543031 -0.595567 23 1 0 -2.517089 -0.416914 -0.618831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526868 0.000000 3 C 2.503926 1.529152 0.000000 4 C 2.994018 2.531721 1.534570 0.000000 5 C 2.524925 2.854427 2.579673 1.543290 0.000000 6 C 1.465543 2.531494 2.886303 2.585304 1.447973 7 C 2.537004 3.891290 4.312485 3.902560 2.521261 8 H 2.966657 4.317795 4.526560 4.202113 2.999295 9 H 2.694324 4.163589 4.904737 4.717278 3.400869 10 H 3.435638 4.632367 4.904694 4.168265 2.646049 11 H 2.872988 3.125584 3.184253 2.181480 1.118727 12 O 4.151842 4.734138 3.963643 3.438003 3.127712 13 H 4.882109 5.242739 4.231633 3.599818 3.584655 14 H 4.454638 5.126355 4.448711 4.193995 3.908795 15 H 3.425823 3.909148 3.461583 2.225373 1.089800 16 H 3.696196 2.995434 2.166960 1.090884 2.151455 17 H 3.796373 3.439950 2.165084 1.090038 2.140825 18 H 2.721932 2.147168 1.094393 2.164648 3.029982 19 H 3.457175 2.166813 1.090758 2.159786 3.480799 20 H 2.153965 1.093966 2.167841 2.777069 3.037725 21 H 2.144727 1.090317 2.174081 3.484584 3.913852 22 H 1.105631 2.182065 2.866252 3.541674 3.165312 23 H 1.096149 2.209595 3.483996 3.949763 3.298605 6 7 8 9 10 6 C 0.000000 7 C 1.464884 0.000000 8 H 2.046559 1.102738 0.000000 9 H 2.139931 1.088815 1.767087 0.000000 10 H 2.133481 1.089672 1.754153 1.807718 0.000000 11 H 1.920413 2.810477 3.592919 3.493575 2.730819 12 O 3.314002 3.554854 2.903214 4.519606 3.796099 13 H 4.060618 4.423286 3.840077 5.425678 4.558043 14 H 3.814974 3.910487 3.054672 4.745833 4.291029 15 H 2.108118 2.625603 2.918489 3.655738 2.398970 16 H 3.325748 4.622968 5.082131 5.384581 4.746222 17 H 3.240928 4.375204 4.448208 5.308982 4.558217 18 H 3.119424 4.383453 4.329371 4.998446 5.073491 19 H 3.935229 5.379891 5.616081 5.947567 5.931919 20 H 2.920331 4.246093 4.889407 4.454629 4.829740 21 H 3.432705 4.672383 5.000826 4.789501 5.522404 22 H 2.033048 2.756038 2.777550 2.879394 3.787838 23 H 2.093593 2.708192 3.311497 2.425127 3.602722 11 12 13 14 15 11 H 0.000000 12 O 4.195532 0.000000 13 H 4.638652 0.965074 0.000000 14 H 4.980948 0.965084 1.525852 0.000000 15 H 1.733553 2.719321 3.095954 3.597734 0.000000 16 H 2.279976 4.418793 4.482194 5.227077 2.772496 17 H 2.959256 2.923183 2.820707 3.717873 2.346631 18 H 3.873447 3.427274 3.696183 3.726578 3.728682 19 H 3.941636 4.829908 4.943252 5.310534 4.328869 20 H 2.915336 5.480796 5.954099 5.984910 4.125352 21 H 4.205475 5.428469 5.938508 5.673747 4.944310 22 H 3.759130 3.856110 4.642296 3.923162 3.891528 23 H 3.352488 5.069058 5.859498 5.322505 4.158475 16 17 18 19 20 16 H 0.000000 17 H 1.750237 0.000000 18 H 3.031632 2.363690 0.000000 19 H 2.363290 2.633855 1.754408 0.000000 20 H 2.852075 3.824061 3.060216 2.525813 0.000000 21 H 3.930480 4.289034 2.500384 2.493438 1.755013 22 H 4.417667 4.116783 2.642283 3.825505 3.070235 23 H 4.509589 4.820916 3.769547 4.337943 2.489815 21 22 23 21 H 0.000000 22 H 2.435171 0.000000 23 H 2.572927 1.722993 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0152079 1.5510950 1.1413247 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.0236734834 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.58D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000171 0.000083 0.000006 Rot= 1.000000 -0.000023 0.000036 -0.000087 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8386752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1659 285. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 296 256. Error on total polarization charges = 0.01042 SCF Done: E(RB3LYP) = -350.920833140 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.91211664D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000202795 0.000315610 0.000084182 2 6 0.000027277 -0.000176017 0.000062960 3 6 0.000127628 -0.000081351 -0.000177830 4 6 -0.000217833 0.000238103 0.000173275 5 6 -0.000399345 0.000532051 0.000269422 6 6 -0.000075285 0.000186766 0.000149517 7 6 0.000705291 -0.000505633 0.000013951 8 1 0.000256425 0.000314974 0.000187333 9 1 0.000293958 -0.000316492 -0.000038542 10 1 -0.000238963 -0.000009098 0.000036381 11 1 -0.000047531 0.000022293 0.000051485 12 8 -0.000171578 -0.000728531 -0.000713884 13 1 -0.000040430 0.000066631 -0.000072402 14 1 0.000101619 0.000000002 -0.000044573 15 1 -0.000039785 0.000066580 0.000031280 16 1 -0.000036893 -0.000001824 0.000031286 17 1 -0.000014450 0.000044172 0.000010061 18 1 0.000019090 0.000016238 -0.000049227 19 1 0.000027035 -0.000039701 -0.000019178 20 1 -0.000002609 -0.000033629 0.000036853 21 1 0.000019460 -0.000029905 -0.000010126 22 1 -0.000077140 0.000035301 -0.000038482 23 1 -0.000013148 0.000083462 0.000026261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728531 RMS 0.000218252 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001337( 1) 3 C 2 -0.000117( 2) 1 -0.003890( 23) 4 C 3 -0.000153( 3) 2 -0.000758( 24) 1 -0.007396( 44) 0 5 C 4 0.001052( 4) 3 -0.001812( 25) 2 -0.003607( 45) 0 6 C 1 -0.000100( 5) 2 -0.005342( 26) 3 -0.003842( 46) 0 7 C 6 -0.000291( 6) 1 0.001103( 27) 2 -0.003750( 47) 0 8 H 7 -0.000264( 7) 6 -0.000153( 28) 1 -0.000693( 48) 0 9 H 7 -0.000316( 8) 6 0.000223( 29) 1 -0.000531( 49) 0 10 H 7 -0.000159( 9) 6 0.000065( 30) 1 -0.000343( 50) 0 11 H 6 0.000051( 10) 1 -0.000123( 31) 2 0.000001( 51) 0 12 O 5 0.000604( 11) 6 -0.004255( 32) 1 0.000651( 52) 0 13 H 12 -0.000079( 12) 5 -0.000006( 33) 6 -0.000115( 53) 0 14 H 12 -0.000014( 13) 5 0.000198( 34) 6 0.000028( 54) 0 15 H 5 0.000006( 14) 6 0.000014( 35) 1 0.000151( 55) 0 16 H 4 0.000023( 15) 3 -0.000088( 36) 2 -0.000012( 56) 0 17 H 4 -0.000018( 16) 3 0.000069( 37) 2 -0.000054( 57) 0 18 H 3 0.000009( 17) 2 -0.000007( 38) 1 0.000106( 58) 0 19 H 3 -0.000020( 18) 2 0.000055( 39) 1 0.000076( 59) 0 20 H 2 -0.000013( 19) 1 0.000091( 40) 6 0.000039( 60) 0 21 H 2 0.000011( 20) 1 -0.000030( 41) 6 0.000063( 61) 0 22 H 1 -0.000041( 21) 2 0.000117( 42) 3 0.000119( 62) 0 23 H 1 0.000015( 22) 2 -0.000070( 43) 3 0.000155( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007396093 RMS 0.001635731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.95D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.96D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 9.07D-09 Maximum DWI energy std dev = 0.000000051 at pt 48 Maximum DWI gradient std dev = 0.091816150 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 4.46558 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524881 -0.565736 -0.179162 2 6 0 -1.524789 -0.600006 1.347267 3 6 0 -0.088097 -0.613874 1.870840 4 6 0 0.675339 0.648468 1.448366 5 6 0 0.301637 1.163525 0.042166 6 6 0 -0.589896 0.382881 -0.790203 7 6 0 -0.588516 0.575583 -2.242158 8 1 0 0.119877 -0.178000 -2.624886 9 1 0 -1.556578 0.379353 -2.699958 10 1 0 -0.185875 1.545952 -2.531893 11 1 0 -0.376488 2.047001 0.146136 12 8 0 2.518124 -0.723297 -1.113955 13 1 0 3.337723 -0.627400 -0.613522 14 1 0 2.598329 -1.582645 -1.545778 15 1 0 1.142707 1.555431 -0.529394 16 1 0 0.498246 1.451311 2.165366 17 1 0 1.747982 0.454525 1.452645 18 1 0 0.419816 -1.500810 1.479595 19 1 0 -0.079033 -0.699034 2.958229 20 1 0 -2.061373 0.272668 1.731040 21 1 0 -2.072545 -1.481587 1.681286 22 1 0 -1.216724 -1.541643 -0.597512 23 1 0 -2.517912 -0.412922 -0.617715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526814 0.000000 3 C 2.503831 1.529184 0.000000 4 C 2.994011 2.531693 1.534545 0.000000 5 C 2.524974 2.854674 2.579746 1.543482 0.000000 6 C 1.465415 2.531574 2.885562 2.585062 1.448128 7 C 2.536797 3.891348 4.310682 3.901616 2.521147 8 H 2.972732 4.319840 4.521592 4.193206 2.990968 9 H 2.692324 4.164155 4.902563 4.718312 3.403987 10 H 3.433294 4.630952 4.904943 4.170088 2.647583 11 H 2.872459 3.125373 3.184028 2.181293 1.118568 12 O 4.152656 4.734761 3.964008 3.441378 3.132016 13 H 4.882354 5.243039 4.231841 3.601043 3.585409 14 H 4.461233 5.131802 4.452941 4.200079 3.916352 15 H 3.426082 3.909386 3.461487 2.225433 1.089803 16 H 3.695718 2.994972 2.166918 1.090875 2.151618 17 H 3.796756 3.440082 2.165075 1.090044 2.141039 18 H 2.721706 2.147195 1.094396 2.164639 3.029661 19 H 3.457089 2.166844 1.090756 2.159751 3.481014 20 H 2.153977 1.093967 2.167791 2.776819 3.038048 21 H 2.144758 1.090316 2.174140 3.484573 3.914086 22 H 1.105609 2.182602 2.868329 3.544306 3.167418 23 H 1.096263 2.209627 3.483861 3.948682 3.297041 6 7 8 9 10 6 C 0.000000 7 C 1.464688 0.000000 8 H 2.045588 1.102810 0.000000 9 H 2.140479 1.088683 1.768270 0.000000 10 H 2.132945 1.089808 1.753323 1.807768 0.000000 11 H 1.921346 2.813179 3.588255 3.503414 2.731158 12 O 3.314850 3.551217 2.886494 4.509372 3.804162 13 H 4.059319 4.417576 3.821266 5.414882 4.562822 14 H 3.820859 3.911377 3.046346 4.737596 4.302596 15 H 2.108272 2.625032 2.905521 3.657956 2.403169 16 H 3.325806 4.623226 5.073888 5.389135 4.747760 17 H 3.240551 4.373265 4.435885 5.307530 4.561530 18 H 3.117658 4.379450 4.322795 4.990972 5.073623 19 H 3.934750 5.378498 5.610901 5.946523 5.932353 20 H 2.921311 4.248219 4.892346 4.460935 4.828182 21 H 3.432600 4.672013 5.004915 4.787966 5.520543 22 H 2.033183 2.753571 2.785008 2.868101 3.786519 23 H 2.092916 2.708972 3.322929 2.426437 3.597174 11 12 13 14 15 11 H 0.000000 12 O 4.200138 0.000000 13 H 4.639490 0.965076 0.000000 14 H 4.988632 0.965082 1.525877 0.000000 15 H 1.733763 2.725084 3.096760 3.605468 0.000000 16 H 2.279758 4.422983 4.483959 5.233339 2.772707 17 H 2.959108 2.927084 2.822567 3.723399 2.346664 18 H 3.872877 3.425481 3.695695 3.729007 3.728165 19 H 3.941707 4.829958 4.943354 5.313673 4.328831 20 H 2.915307 5.482493 5.954606 5.991039 4.125672 21 H 4.205262 5.427948 5.938583 5.678135 4.944535 22 H 3.759970 3.858172 4.645329 3.931351 3.894024 23 H 3.349685 5.069935 5.859563 5.329679 4.157204 16 17 18 19 20 16 H 0.000000 17 H 1.750255 0.000000 18 H 3.031741 2.363913 0.000000 19 H 2.363443 2.633527 1.754439 0.000000 20 H 2.851225 3.823841 3.060188 2.525841 0.000000 21 H 3.930036 4.289199 2.500582 2.493403 1.754996 22 H 4.419546 4.120353 2.644674 3.827221 3.070393 23 H 4.507562 4.820447 3.769941 4.337899 2.488998 21 22 23 21 H 0.000000 22 H 2.434945 0.000000 23 H 2.574064 1.722647 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0161006 1.5496478 1.1415174 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.0105544315 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.60D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000169 0.000085 0.000008 Rot= 1.000000 -0.000025 0.000036 -0.000086 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8376723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1657 211. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1651 1628. Error on total polarization charges = 0.01043 SCF Done: E(RB3LYP) = -350.920889778 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.89093120D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000193789 0.000308553 0.000080794 2 6 0.000027210 -0.000174095 0.000059499 3 6 0.000127341 -0.000084725 -0.000180616 4 6 -0.000216852 0.000234406 0.000175926 5 6 -0.000399493 0.000531864 0.000273322 6 6 -0.000062681 0.000179519 0.000148938 7 6 0.000722481 -0.000507272 0.000017426 8 1 0.000240380 0.000304744 0.000180491 9 1 0.000289120 -0.000304069 -0.000034676 10 1 -0.000227876 -0.000014329 0.000033872 11 1 -0.000048107 0.000021507 0.000051792 12 8 -0.000192054 -0.000701317 -0.000708271 13 1 -0.000043577 0.000070183 -0.000078554 14 1 0.000095436 -0.000004024 -0.000038734 15 1 -0.000039993 0.000066998 0.000032023 16 1 -0.000036504 -0.000002411 0.000031568 17 1 -0.000014409 0.000043566 0.000009935 18 1 0.000018710 0.000016188 -0.000049620 19 1 0.000027023 -0.000040245 -0.000019593 20 1 -0.000002262 -0.000033097 0.000036083 21 1 0.000018982 -0.000029335 -0.000010320 22 1 -0.000076943 0.000034116 -0.000037106 23 1 -0.000012145 0.000083276 0.000025821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722481 RMS 0.000216312 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001347( 1) 3 C 2 -0.000134( 2) 1 -0.003949( 23) 4 C 3 -0.000149( 3) 2 -0.000817( 24) 1 -0.007317( 44) 0 5 C 4 0.001062( 4) 3 -0.001801( 25) 2 -0.003546( 45) 0 6 C 1 -0.000104( 5) 2 -0.005384( 26) 3 -0.003776( 46) 0 7 C 6 -0.000290( 6) 1 0.001102( 27) 2 -0.003719( 47) 0 8 H 7 -0.000258( 7) 6 -0.000144( 28) 1 -0.000657( 48) 0 9 H 7 -0.000311( 8) 6 0.000215( 29) 1 -0.000508( 49) 0 10 H 7 -0.000155( 9) 6 0.000065( 30) 1 -0.000320( 50) 0 11 H 6 0.000050( 10) 1 -0.000125( 31) 2 0.000001( 51) 0 12 O 5 0.000565( 11) 6 -0.004285( 32) 1 0.000691( 52) 0 13 H 12 -0.000085( 12) 5 -0.000004( 33) 6 -0.000122( 53) 0 14 H 12 -0.000010( 13) 5 0.000186( 34) 6 0.000020( 54) 0 15 H 5 0.000006( 14) 6 0.000015( 35) 1 0.000153( 55) 0 16 H 4 0.000022( 15) 3 -0.000088( 36) 2 -0.000011( 56) 0 17 H 4 -0.000018( 16) 3 0.000068( 37) 2 -0.000054( 57) 0 18 H 3 0.000009( 17) 2 -0.000008( 38) 1 0.000106( 58) 0 19 H 3 -0.000020( 18) 2 0.000055( 39) 1 0.000077( 59) 0 20 H 2 -0.000013( 19) 1 0.000089( 40) 6 0.000038( 60) 0 21 H 2 0.000011( 20) 1 -0.000030( 41) 6 0.000062( 61) 0 22 H 1 -0.000041( 21) 2 0.000114( 42) 3 0.000119( 62) 0 23 H 1 0.000014( 22) 2 -0.000068( 43) 3 0.000155( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007317124 RMS 0.001630103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.21D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.47D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 8.49D-09 Maximum DWI energy std dev = 0.000000044 at pt 41 Maximum DWI gradient std dev = 0.090594978 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 4.53649 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525637 -0.564481 -0.178832 2 6 0 -1.524672 -0.600705 1.347498 3 6 0 -0.087591 -0.614218 1.870108 4 6 0 0.674461 0.649408 1.449074 5 6 0 0.300031 1.165643 0.043281 6 6 0 -0.590101 0.383608 -0.789554 7 6 0 -0.585691 0.573776 -2.241645 8 1 0 0.136303 -0.169576 -2.619069 9 1 0 -1.548625 0.363878 -2.703882 10 1 0 -0.194636 1.549173 -2.530875 11 1 0 -0.378951 2.048098 0.148610 12 8 0 2.517424 -0.725312 -1.116105 13 1 0 3.336947 -0.623799 -0.616652 14 1 0 2.602964 -1.584073 -1.548076 15 1 0 1.140791 1.558776 -0.527892 16 1 0 0.496463 1.451238 2.166969 17 1 0 1.747321 0.456633 1.453110 18 1 0 0.420786 -1.500123 1.477123 19 1 0 -0.077724 -0.701024 2.957358 20 1 0 -2.061521 0.271139 1.732789 21 1 0 -2.071646 -1.483041 1.680802 22 1 0 -1.220324 -1.540269 -0.599473 23 1 0 -2.518708 -0.408814 -0.616587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526760 0.000000 3 C 2.503718 1.529217 0.000000 4 C 2.994000 2.531657 1.534517 0.000000 5 C 2.525019 2.854909 2.579816 1.543681 0.000000 6 C 1.465291 2.531657 2.884783 2.584806 1.448285 7 C 2.536597 3.891406 4.308821 3.900655 2.521051 8 H 2.978716 4.321847 4.516696 4.184512 2.982906 9 H 2.690400 4.164694 4.900273 4.719183 3.406943 10 H 3.430919 4.629552 4.905137 4.171919 2.649165 11 H 2.871876 3.125087 3.183767 2.181105 1.118408 12 O 4.153394 4.735335 3.964330 3.444780 3.136354 13 H 4.882615 5.243449 4.232201 3.602376 3.586150 14 H 4.467633 5.136997 4.456870 4.206004 3.923882 15 H 3.426353 3.909621 3.461391 2.225491 1.089803 16 H 3.695239 2.994493 2.166877 1.090865 2.151790 17 H 3.797125 3.440211 2.165067 1.090049 2.141252 18 H 2.721429 2.147221 1.094400 2.164629 3.029322 19 H 3.456991 2.166881 1.090755 2.159715 3.481233 20 H 2.154002 1.093968 2.167743 2.776540 3.038338 21 H 2.144789 1.090316 2.174204 3.484557 3.914314 22 H 1.105585 2.183141 2.870450 3.547033 3.169633 23 H 1.096381 2.209652 3.483700 3.947546 3.295395 6 7 8 9 10 6 C 0.000000 7 C 1.464497 0.000000 8 H 2.044701 1.102858 0.000000 9 H 2.140983 1.088560 1.769392 0.000000 10 H 2.132402 1.089944 1.752540 1.807801 0.000000 11 H 1.922307 2.815969 3.583798 3.513039 2.731765 12 O 3.315577 3.547364 2.870101 4.498903 3.811840 13 H 4.057890 4.411562 3.802646 5.403782 4.567071 14 H 3.826590 3.912144 3.038461 4.729280 4.313895 15 H 2.108430 2.624483 2.892960 3.660010 2.407364 16 H 3.325881 4.623513 5.065858 5.393508 4.749416 17 H 3.240126 4.371256 4.423817 5.305888 4.564754 18 H 3.115792 4.375304 4.316257 4.983360 5.073559 19 H 3.934248 5.377061 5.605782 5.945352 5.932770 20 H 2.922317 4.250386 4.895235 4.467181 4.826744 21 H 3.432494 4.671633 5.008904 4.786451 5.518670 22 H 2.033375 2.751123 2.792491 2.856938 3.785103 23 H 2.092217 2.709770 3.334104 2.427944 3.591591 11 12 13 14 15 11 H 0.000000 12 O 4.204794 0.000000 13 H 4.640319 0.965079 0.000000 14 H 4.996321 0.965083 1.525912 0.000000 15 H 1.733985 2.730965 3.097518 3.613340 0.000000 16 H 2.279553 4.427214 4.485830 5.239467 2.772904 17 H 2.958971 2.931027 2.824563 3.728770 2.346692 18 H 3.872260 3.423602 3.695380 3.731056 3.727647 19 H 3.941760 4.829957 4.943631 5.316465 4.328792 20 H 2.915175 5.484144 5.955186 5.996941 4.125953 21 H 4.204970 5.427375 5.938811 5.682239 4.944768 22 H 3.760840 3.860288 4.648541 3.939454 3.896674 23 H 3.346716 5.070731 5.859600 5.336706 4.155865 16 17 18 19 20 16 H 0.000000 17 H 1.750280 0.000000 18 H 3.031855 2.364142 0.000000 19 H 2.363607 2.633196 1.754470 0.000000 20 H 2.850338 3.823598 3.060160 2.525890 0.000000 21 H 3.929572 4.289369 2.500798 2.493366 1.754979 22 H 4.421501 4.124031 2.647094 3.828958 3.070546 23 H 4.505467 4.819922 3.770305 4.337842 2.488156 21 22 23 21 H 0.000000 22 H 2.434683 0.000000 23 H 2.575233 1.722290 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0170625 1.5481930 1.1417389 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9987778240 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.62D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000165 0.000089 0.000009 Rot= 1.000000 -0.000028 0.000036 -0.000087 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8326668. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1401 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-15 for 1353 692. Error on total polarization charges = 0.01043 SCF Done: E(RB3LYP) = -350.920944965 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.88123586D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.57D-01 1.45D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 7.04D-03 1.28D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 7.74D-05 1.26D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.14D-07 5.51D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 2.88D-10 1.42D-06. 33 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.71D-13 5.99D-08. 5 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.64D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 368 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184573 0.000300372 0.000076789 2 6 0.000027647 -0.000172244 0.000055932 3 6 0.000126907 -0.000087626 -0.000182121 4 6 -0.000216159 0.000230859 0.000178953 5 6 -0.000399711 0.000529802 0.000276903 6 6 -0.000048297 0.000170364 0.000147026 7 6 0.000728565 -0.000503256 0.000023962 8 1 0.000226273 0.000290722 0.000169080 9 1 0.000281972 -0.000290112 -0.000031747 10 1 -0.000215231 -0.000019741 0.000031103 11 1 -0.000049017 0.000020141 0.000051785 12 8 -0.000202833 -0.000674752 -0.000699839 13 1 -0.000047784 0.000073144 -0.000085938 14 1 0.000089834 -0.000006313 -0.000031378 15 1 -0.000040342 0.000067611 0.000032801 16 1 -0.000036085 -0.000002974 0.000031702 17 1 -0.000014435 0.000042970 0.000009819 18 1 0.000018262 0.000016265 -0.000049683 19 1 0.000026893 -0.000040582 -0.000019982 20 1 -0.000001851 -0.000032561 0.000035115 21 1 0.000018520 -0.000028651 -0.000010529 22 1 -0.000077969 0.000032942 -0.000035418 23 1 -0.000010585 0.000083621 0.000025665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728565 RMS 0.000213233 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001345( 1) 3 C 2 -0.000148( 2) 1 -0.003965( 23) 4 C 3 -0.000142( 3) 2 -0.000861( 24) 1 -0.007177( 44) 0 5 C 4 0.001065( 4) 3 -0.001769( 25) 2 -0.003465( 45) 0 6 C 1 -0.000110( 5) 2 -0.005378( 26) 3 -0.003691( 46) 0 7 C 6 -0.000286( 6) 1 0.001091( 27) 2 -0.003661( 47) 0 8 H 7 -0.000246( 7) 6 -0.000131( 28) 1 -0.000621( 48) 0 9 H 7 -0.000303( 8) 6 0.000206( 29) 1 -0.000483( 49) 0 10 H 7 -0.000151( 9) 6 0.000065( 30) 1 -0.000294( 50) 0 11 H 6 0.000049( 10) 1 -0.000128( 31) 2 0.000000( 51) 0 12 O 5 0.000531( 11) 6 -0.004276( 32) 1 0.000728( 52) 0 13 H 12 -0.000093( 12) 5 -0.000001( 33) 6 -0.000129( 53) 0 14 H 12 -0.000008( 13) 5 0.000173( 34) 6 0.000010( 54) 0 15 H 5 0.000006( 14) 6 0.000016( 35) 1 0.000154( 55) 0 16 H 4 0.000022( 15) 3 -0.000088( 36) 2 -0.000010( 56) 0 17 H 4 -0.000018( 16) 3 0.000067( 37) 2 -0.000053( 57) 0 18 H 3 0.000009( 17) 2 -0.000009( 38) 1 0.000106( 58) 0 19 H 3 -0.000020( 18) 2 0.000055( 39) 1 0.000078( 59) 0 20 H 2 -0.000013( 19) 1 0.000087( 40) 6 0.000036( 60) 0 21 H 2 0.000010( 20) 1 -0.000030( 41) 6 0.000060( 61) 0 22 H 1 -0.000041( 21) 2 0.000110( 42) 3 0.000122( 62) 0 23 H 1 0.000012( 22) 2 -0.000067( 43) 3 0.000156( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007177041 RMS 0.001611365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 4.80D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.20D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 8.49D-09 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.065041890 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 4.60741 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526369 -0.563237 -0.178506 2 6 0 -1.524552 -0.601407 1.347720 3 6 0 -0.087081 -0.614575 1.869360 4 6 0 0.673566 0.650352 1.449806 5 6 0 0.298383 1.167801 0.044431 6 6 0 -0.590259 0.384303 -0.788905 7 6 0 -0.582795 0.571919 -2.241128 8 1 0 0.152314 -0.160978 -2.613386 9 1 0 -1.540417 0.348605 -2.707625 10 1 0 -0.203384 1.552109 -2.529943 11 1 0 -0.381500 2.049184 0.151144 12 8 0 2.516672 -0.727305 -1.118289 13 1 0 3.336168 -0.619955 -0.620059 14 1 0 2.607394 -1.585645 -1.550006 15 1 0 1.138826 1.562204 -0.526326 16 1 0 0.494670 1.451144 2.168616 17 1 0 1.746642 0.458749 1.453568 18 1 0 0.421757 -1.499431 1.474612 19 1 0 -0.076405 -0.703054 2.956465 20 1 0 -2.061647 0.269614 1.734525 21 1 0 -2.070761 -1.484486 1.680305 22 1 0 -1.224030 -1.538936 -0.601410 23 1 0 -2.519457 -0.404631 -0.615458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526705 0.000000 3 C 2.503585 1.529250 0.000000 4 C 2.993979 2.531609 1.534487 0.000000 5 C 2.525057 2.855127 2.579886 1.543889 0.000000 6 C 1.465170 2.531738 2.883977 2.584543 1.448448 7 C 2.536399 3.891457 4.306926 3.899690 2.520978 8 H 2.984699 4.323912 4.511992 4.176061 2.975059 9 H 2.688512 4.165165 4.897825 4.719852 3.409704 10 H 3.428445 4.628109 4.905295 4.173800 2.650824 11 H 2.871261 3.124739 3.183483 2.180921 1.118242 12 O 4.154069 4.735878 3.964629 3.448201 3.140724 13 H 4.882873 5.243959 4.232715 3.603813 3.586887 14 H 4.473737 5.141841 4.460408 4.211679 3.931314 15 H 3.426622 3.909840 3.461290 2.225542 1.089799 16 H 3.694768 2.994009 2.166838 1.090853 2.151970 17 H 3.797462 3.440327 2.165052 1.090054 2.141465 18 H 2.721112 2.147247 1.094400 2.164622 3.028987 19 H 3.456876 2.166916 1.090752 2.159672 3.481451 20 H 2.154032 1.093968 2.167691 2.776224 3.038569 21 H 2.144818 1.090314 2.174275 3.484536 3.914531 22 H 1.105551 2.183663 2.872594 3.549836 3.171951 23 H 1.096498 2.209666 3.483511 3.946353 3.293663 6 7 8 9 10 6 C 0.000000 7 C 1.464311 0.000000 8 H 2.043887 1.102769 0.000000 9 H 2.141392 1.088361 1.770281 0.000000 10 H 2.131820 1.090017 1.751613 1.807664 0.000000 11 H 1.923305 2.818829 3.579441 3.522445 2.732589 12 O 3.316200 3.543366 2.854160 4.488156 3.819319 13 H 4.056337 4.405303 3.784301 5.392321 4.570990 14 H 3.832095 3.912805 3.031151 4.720778 4.325072 15 H 2.108585 2.623964 2.880691 3.661862 2.411662 16 H 3.325981 4.623831 5.058032 5.397675 4.751203 17 H 3.239650 4.369194 4.412035 5.304000 4.567975 18 H 3.113863 4.371080 4.309963 4.975587 5.073377 19 H 3.933725 5.375589 5.600839 5.944008 5.933174 20 H 2.923327 4.252553 4.898098 4.473323 4.825311 21 H 3.432384 4.671240 5.012935 4.784915 5.516720 22 H 2.033635 2.748739 2.800203 2.845883 3.783585 23 H 2.091485 2.710557 3.345063 2.429619 3.585845 11 12 13 14 15 11 H 0.000000 12 O 4.209483 0.000000 13 H 4.641133 0.965055 0.000000 14 H 5.003937 0.965069 1.525932 0.000000 15 H 1.734217 2.736919 3.098211 3.621266 0.000000 16 H 2.279368 4.431464 4.487792 5.245364 2.773082 17 H 2.958847 2.934981 2.826681 3.733885 2.346706 18 H 3.871622 3.421693 3.695256 3.732661 3.727137 19 H 3.941791 4.829933 4.944096 5.318836 4.328742 20 H 2.914937 5.485745 5.955822 6.002506 4.126169 21 H 4.204611 5.426785 5.939190 5.685973 4.944996 22 H 3.761755 3.862481 4.651912 3.947383 3.899461 23 H 3.343613 5.071445 5.859585 5.343480 4.154446 16 17 18 19 20 16 H 0.000000 17 H 1.750307 0.000000 18 H 3.031971 2.364367 0.000000 19 H 2.363768 2.632867 1.754500 0.000000 20 H 2.849422 3.823320 3.060126 2.525947 0.000000 21 H 3.929097 4.289539 2.501036 2.493327 1.754961 22 H 4.423523 4.127781 2.649537 3.830694 3.070675 23 H 4.503324 4.819325 3.770639 4.337764 2.487291 21 22 23 21 H 0.000000 22 H 2.434367 0.000000 23 H 2.576420 1.721910 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0180736 1.5467390 1.1419822 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9892251739 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.63D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000152 0.000090 0.000011 Rot= 1.000000 -0.000028 0.000035 -0.000088 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8336667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1501 1092. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1617 267. Error on total polarization charges = 0.01043 SCF Done: E(RB3LYP) = -350.920998596 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.89289966D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000173714 0.000292985 0.000075100 2 6 0.000028651 -0.000168551 0.000052265 3 6 0.000123686 -0.000087977 -0.000180544 4 6 -0.000215134 0.000226289 0.000178613 5 6 -0.000397587 0.000520886 0.000278347 6 6 -0.000031258 0.000159672 0.000148851 7 6 0.000715504 -0.000470420 0.000072917 8 1 0.000263318 0.000222681 0.000137228 9 1 0.000221750 -0.000287998 -0.000049484 10 1 -0.000187409 0.000014653 0.000023877 11 1 -0.000051894 0.000020326 0.000052050 12 8 -0.000233568 -0.000637723 -0.000696385 13 1 -0.000029614 0.000078196 -0.000080256 14 1 0.000087086 -0.000021475 -0.000029665 15 1 -0.000040672 0.000069897 0.000032999 16 1 -0.000036334 -0.000002623 0.000032983 17 1 -0.000014138 0.000042959 0.000009469 18 1 0.000019038 0.000015105 -0.000050747 19 1 0.000026896 -0.000041391 -0.000019100 20 1 -0.000002047 -0.000031483 0.000034836 21 1 0.000018046 -0.000028801 -0.000010395 22 1 -0.000077856 0.000028983 -0.000037203 23 1 -0.000012753 0.000085812 0.000024244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715504 RMS 0.000206886 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001337( 1) 3 C 2 -0.000161( 2) 1 -0.003966( 23) 4 C 3 -0.000131( 3) 2 -0.000905( 24) 1 -0.007009( 44) 0 5 C 4 0.001064( 4) 3 -0.001725( 25) 2 -0.003374( 45) 0 6 C 1 -0.000118( 5) 2 -0.005377( 26) 3 -0.003718( 46) 0 7 C 6 -0.000277( 6) 1 0.001083( 27) 2 -0.003671( 47) 0 8 H 7 -0.000163( 7) 6 -0.000139( 28) 1 -0.000642( 48) 0 9 H 7 -0.000241( 8) 6 0.000201( 29) 1 -0.000499( 49) 0 10 H 7 -0.000107( 9) 6 0.000052( 30) 1 -0.000295( 50) 0 11 H 6 0.000050( 10) 1 -0.000133( 31) 2 -0.000004( 51) 0 12 O 5 0.000501( 11) 6 -0.004228( 32) 1 0.000769( 52) 0 13 H 12 -0.000075( 12) 5 -0.000001( 33) 6 -0.000142( 53) 0 14 H 12 0.000006( 13) 5 0.000172( 34) 6 0.000001( 54) 0 15 H 5 0.000007( 14) 6 0.000016( 35) 1 0.000158( 55) 0 16 H 4 0.000023( 15) 3 -0.000090( 36) 2 -0.000009( 56) 0 17 H 4 -0.000018( 16) 3 0.000068( 37) 2 -0.000052( 57) 0 18 H 3 0.000011( 17) 2 -0.000009( 38) 1 0.000107( 58) 0 19 H 3 -0.000020( 18) 2 0.000055( 39) 1 0.000080( 59) 0 20 H 2 -0.000013( 19) 1 0.000086( 40) 6 0.000036( 60) 0 21 H 2 0.000011( 20) 1 -0.000030( 41) 6 0.000060( 61) 0 22 H 1 -0.000036( 21) 2 0.000110( 42) 3 0.000124( 62) 0 23 H 1 0.000015( 22) 2 -0.000066( 43) 3 0.000159( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007009137 RMS 0.001595136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.25D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.50D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 5.86D-09 Maximum DWI energy std dev = 0.000000021 at pt 60 Maximum DWI gradient std dev = 0.045405187 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 4.67832 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527094 -0.561987 -0.178187 2 6 0 -1.524424 -0.602123 1.347936 3 6 0 -0.086557 -0.614953 1.868590 4 6 0 0.672648 0.651312 1.450569 5 6 0 0.296691 1.169999 0.045627 6 6 0 -0.590353 0.384972 -0.788251 7 6 0 -0.579802 0.570024 -2.240606 8 1 0 0.168068 -0.152714 -2.607780 9 1 0 -1.532221 0.333623 -2.711279 10 1 0 -0.211741 1.554862 -2.529054 11 1 0 -0.384228 2.050210 0.153765 12 8 0 2.515854 -0.729278 -1.120518 13 1 0 3.335450 -0.615764 -0.623784 14 1 0 2.611758 -1.587384 -1.551616 15 1 0 1.136775 1.565823 -0.524667 16 1 0 0.492823 1.451034 2.170324 17 1 0 1.745947 0.460920 1.454041 18 1 0 0.422754 -1.498722 1.472006 19 1 0 -0.075044 -0.705175 2.955543 20 1 0 -2.061764 0.268063 1.736281 21 1 0 -2.069861 -1.485954 1.679788 22 1 0 -1.227934 -1.537627 -0.603403 23 1 0 -2.520196 -0.400236 -0.614286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526653 0.000000 3 C 2.503447 1.529282 0.000000 4 C 2.993961 2.531552 1.534458 0.000000 5 C 2.525086 2.855326 2.579947 1.544099 0.000000 6 C 1.465058 2.531826 2.883134 2.584264 1.448609 7 C 2.536214 3.891513 4.304991 3.898719 2.520927 8 H 2.990652 4.325989 4.507370 4.167883 2.967606 9 H 2.686763 4.165682 4.895399 4.720524 3.412474 10 H 3.426044 4.626746 4.905409 4.175637 2.652472 11 H 2.870524 3.124254 3.183132 2.180735 1.118085 12 O 4.154685 4.736378 3.964894 3.451656 3.145129 13 H 4.883214 5.244639 4.233445 3.605403 3.587634 14 H 4.479715 5.146469 4.463668 4.217229 3.938767 15 H 3.426926 3.910066 3.461215 2.225601 1.089795 16 H 3.694296 2.993503 2.166801 1.090844 2.152158 17 H 3.797803 3.440442 2.165046 1.090060 2.141673 18 H 2.720757 2.147273 1.094406 2.164613 3.028617 19 H 3.456764 2.166961 1.090752 2.159640 3.481676 20 H 2.154076 1.093970 2.167640 2.775881 3.038767 21 H 2.144850 1.090314 2.174347 3.484509 3.914734 22 H 1.105522 2.184216 2.874859 3.552811 3.174423 23 H 1.096630 2.209669 3.483299 3.945077 3.291805 6 7 8 9 10 6 C 0.000000 7 C 1.464135 0.000000 8 H 2.043280 1.102940 0.000000 9 H 2.141912 1.088357 1.771502 0.000000 10 H 2.131287 1.090219 1.751077 1.807844 0.000000 11 H 1.924291 2.821739 3.575476 3.531718 2.733613 12 O 3.316697 3.539190 2.838393 4.477409 3.826362 13 H 4.054682 4.398795 3.766027 5.380817 4.574301 14 H 3.837503 3.913460 3.024133 4.712499 4.336040 15 H 2.108757 2.623490 2.868993 3.663759 2.415819 16 H 3.326098 4.624176 5.050520 5.401802 4.753036 17 H 3.239126 4.367084 4.400527 5.302120 4.571028 18 H 3.111824 4.366728 4.303633 4.967825 5.073011 19 H 3.933186 5.374093 5.595969 5.942670 5.933570 20 H 2.924377 4.254765 4.901027 4.479454 4.824057 21 H 3.432277 4.670847 5.016881 4.783449 5.514846 22 H 2.033979 2.746398 2.807905 2.835015 3.782099 23 H 2.090720 2.711356 3.355897 2.431465 3.580183 11 12 13 14 15 11 H 0.000000 12 O 4.214241 0.000000 13 H 4.641982 0.965074 0.000000 14 H 5.011621 0.965084 1.525991 0.000000 15 H 1.734460 2.743062 3.098922 3.629451 0.000000 16 H 2.279198 4.435771 4.489902 5.251162 2.773234 17 H 2.958750 2.938994 2.828979 3.738871 2.346740 18 H 3.870904 3.419692 3.695368 3.733884 3.726656 19 H 3.941789 4.829866 4.944799 5.320872 4.328718 20 H 2.914538 5.487311 5.956590 6.007891 4.126345 21 H 4.204113 5.426146 5.939786 5.689448 4.945249 22 H 3.762674 3.864814 4.655612 3.955353 3.902494 23 H 3.340202 5.072114 5.859619 5.350221 4.152934 16 17 18 19 20 16 H 0.000000 17 H 1.750344 0.000000 18 H 3.032098 2.364605 0.000000 19 H 2.363954 2.632545 1.754537 0.000000 20 H 2.848461 3.823024 3.060098 2.526033 0.000000 21 H 3.928598 4.289717 2.501293 2.493284 1.754946 22 H 4.425682 4.131735 2.652095 3.832522 3.070816 23 H 4.501060 4.818666 3.770974 4.337676 2.486353 21 22 23 21 H 0.000000 22 H 2.434024 0.000000 23 H 2.577666 1.721545 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0191316 1.5452696 1.1422448 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9777502291 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.65D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000149 0.000094 0.000013 Rot= 1.000000 -0.000031 0.000035 -0.000089 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8346672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 276. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1655 285. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1618 268. Error on total polarization charges = 0.01043 SCF Done: E(RB3LYP) = -350.921050532 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.90404307D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000167309 0.000281210 0.000069085 2 6 0.000028792 -0.000166198 0.000048911 3 6 0.000123517 -0.000089915 -0.000179880 4 6 -0.000213442 0.000222023 0.000181387 5 6 -0.000397837 0.000517223 0.000278855 6 6 -0.000018813 0.000145157 0.000138100 7 6 0.000731092 -0.000489711 0.000023813 8 1 0.000195976 0.000265923 0.000154402 9 1 0.000274087 -0.000257371 -0.000019797 10 1 -0.000191730 -0.000032701 0.000026612 11 1 -0.000052293 0.000017592 0.000052450 12 8 -0.000225665 -0.000623193 -0.000683996 13 1 -0.000047650 0.000079471 -0.000095960 14 1 0.000082331 -0.000011833 -0.000014808 15 1 -0.000041659 0.000070129 0.000034548 16 1 -0.000035886 -0.000003557 0.000032331 17 1 -0.000014545 0.000042447 0.000009513 18 1 0.000018090 0.000016145 -0.000049978 19 1 0.000026706 -0.000041259 -0.000020218 20 1 -0.000001179 -0.000031678 0.000033814 21 1 0.000017792 -0.000027783 -0.000010776 22 1 -0.000081185 0.000030849 -0.000034061 23 1 -0.000009192 0.000087029 0.000025653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731092 RMS 0.000206235 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001327( 1) 3 C 2 -0.000173( 2) 1 -0.003958( 23) 4 C 3 -0.000124( 3) 2 -0.000945( 24) 1 -0.006845( 44) 0 5 C 4 0.001062( 4) 3 -0.001689( 25) 2 -0.003282( 45) 0 6 C 1 -0.000121( 5) 2 -0.005330( 26) 3 -0.003466( 46) 0 7 C 6 -0.000277( 6) 1 0.001073( 27) 2 -0.003508( 47) 0 8 H 7 -0.000228( 7) 6 -0.000117( 28) 1 -0.000547( 48) 0 9 H 7 -0.000294( 8) 6 0.000183( 29) 1 -0.000420( 49) 0 10 H 7 -0.000146( 9) 6 0.000066( 30) 1 -0.000244( 50) 0 11 H 6 0.000048( 10) 1 -0.000137( 31) 2 -0.000002( 51) 0 12 O 5 0.000471( 11) 6 -0.004201( 32) 1 0.000787( 52) 0 13 H 12 -0.000098( 12) 5 0.000006( 33) 6 -0.000145( 53) 0 14 H 12 -0.000005( 13) 5 0.000153( 34) 6 -0.000015( 54) 0 15 H 5 0.000006( 14) 6 0.000018( 35) 1 0.000160( 55) 0 16 H 4 0.000021( 15) 3 -0.000090( 36) 2 -0.000009( 56) 0 17 H 4 -0.000018( 16) 3 0.000067( 37) 2 -0.000052( 57) 0 18 H 3 0.000009( 17) 2 -0.000010( 38) 1 0.000106( 58) 0 19 H 3 -0.000021( 18) 2 0.000055( 39) 1 0.000079( 59) 0 20 H 2 -0.000014( 19) 1 0.000084( 40) 6 0.000034( 60) 0 21 H 2 0.000010( 20) 1 -0.000031( 41) 6 0.000058( 61) 0 22 H 1 -0.000040( 21) 2 0.000106( 42) 3 0.000129( 62) 0 23 H 1 0.000012( 22) 2 -0.000066( 43) 3 0.000163( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006845268 RMS 0.001560379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.80D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.87D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 8.44D-09 Maximum DWI energy std dev = 0.000000031 at pt 63 Maximum DWI gradient std dev = 0.089210882 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 4.74924 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527813 -0.560731 -0.177877 2 6 0 -1.524286 -0.602853 1.348143 3 6 0 -0.086021 -0.615348 1.867798 4 6 0 0.671706 0.652283 1.451362 5 6 0 0.294948 1.172235 0.046866 6 6 0 -0.590382 0.385605 -0.787599 7 6 0 -0.576694 0.568085 -2.240078 8 1 0 0.183293 -0.144502 -2.602253 9 1 0 -1.523794 0.319066 -2.714724 10 1 0 -0.219789 1.557239 -2.528262 11 1 0 -0.387131 2.051168 0.156474 12 8 0 2.514975 -0.731236 -1.122793 13 1 0 3.334720 -0.611169 -0.627837 14 1 0 2.616070 -1.589288 -1.552818 15 1 0 1.134634 1.569617 -0.522913 16 1 0 0.490932 1.450905 2.172086 17 1 0 1.745232 0.463136 1.454526 18 1 0 0.423771 -1.497993 1.469324 19 1 0 -0.073651 -0.707368 2.954589 20 1 0 -2.061864 0.266487 1.738054 21 1 0 -2.068949 -1.487441 1.679244 22 1 0 -1.232087 -1.536349 -0.605430 23 1 0 -2.520911 -0.395603 -0.613063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526605 0.000000 3 C 2.503305 1.529315 0.000000 4 C 2.993946 2.531482 1.534424 0.000000 5 C 2.525102 2.855497 2.579996 1.544314 0.000000 6 C 1.464954 2.531920 2.882259 2.583976 1.448767 7 C 2.536046 3.891575 4.303012 3.897733 2.520887 8 H 2.996454 4.327995 4.502841 4.159953 2.960421 9 H 2.685080 4.166152 4.892834 4.720967 3.414981 10 H 3.423600 4.625389 4.905443 4.177453 2.654142 11 H 2.869663 3.123624 3.182705 2.180540 1.117931 12 O 4.155247 4.736838 3.965128 3.455147 3.149575 13 H 4.883569 5.245427 4.234345 3.607080 3.588310 14 H 4.485551 5.150842 4.466595 4.222593 3.946214 15 H 3.427253 3.910285 3.461152 2.225661 1.089787 16 H 3.693824 2.992976 2.166764 1.090834 2.152353 17 H 3.798140 3.440551 2.165042 1.090066 2.141880 18 H 2.720370 2.147298 1.094409 2.164598 3.028217 19 H 3.456650 2.167010 1.090750 2.159606 3.481899 20 H 2.154134 1.093971 2.167584 2.775506 3.038923 21 H 2.144882 1.090314 2.174421 3.484472 3.914913 22 H 1.105480 2.184775 2.877250 3.555972 3.177067 23 H 1.096767 2.209648 3.483052 3.943694 3.289784 6 7 8 9 10 6 C 0.000000 7 C 1.463961 0.000000 8 H 2.042684 1.102964 0.000000 9 H 2.142311 1.088255 1.772482 0.000000 10 H 2.130721 1.090347 1.750391 1.807835 0.000000 11 H 1.925275 2.824700 3.571684 3.540615 2.734918 12 O 3.317067 3.534823 2.823084 4.466434 3.832935 13 H 4.052840 4.391938 3.748011 5.368947 4.576914 14 H 3.842798 3.914119 3.017801 4.704287 4.346748 15 H 2.108939 2.623045 2.857780 3.665399 2.419925 16 H 3.326234 4.624541 5.043240 5.405653 4.754966 17 H 3.238553 4.364911 4.389343 5.299993 4.573944 18 H 3.109686 4.362255 4.297384 4.959936 5.072406 19 H 3.932629 5.372559 5.591183 5.941177 5.933924 20 H 2.925469 4.257021 4.903867 4.485478 4.822938 21 H 3.432168 4.670450 5.020688 4.782010 5.512947 22 H 2.034424 2.744131 2.815643 2.824319 3.780518 23 H 2.089902 2.712167 3.366400 2.433510 3.574456 11 12 13 14 15 11 H 0.000000 12 O 4.219066 0.000000 13 H 4.642775 0.965080 0.000000 14 H 5.019345 0.965088 1.526029 0.000000 15 H 1.734712 2.749386 3.099551 3.637862 0.000000 16 H 2.279035 4.440126 4.492087 5.256795 2.773349 17 H 2.958675 2.943060 2.831402 3.743651 2.346784 18 H 3.870102 3.417619 3.695695 3.734682 3.726200 19 H 3.941731 4.829762 4.945708 5.322509 4.328699 20 H 2.913969 5.488839 5.957419 6.013053 4.126466 21 H 4.203463 5.425460 5.940549 5.692628 4.945508 22 H 3.763606 3.867344 4.659634 3.963416 3.905792 23 H 3.336449 5.072733 5.859616 5.356921 4.151292 16 17 18 19 20 16 H 0.000000 17 H 1.750385 0.000000 18 H 3.032225 2.364848 0.000000 19 H 2.364150 2.632224 1.754574 0.000000 20 H 2.847454 3.822700 3.060063 2.526131 0.000000 21 H 3.928074 4.289898 2.501566 2.493237 1.754928 22 H 4.427988 4.135915 2.654796 3.834439 3.070939 23 H 4.498649 4.817917 3.771307 4.337559 2.485325 21 22 23 21 H 0.000000 22 H 2.433612 0.000000 23 H 2.578964 1.721170 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202557 1.5437940 1.1425311 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9686655260 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.66D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000143 0.000101 0.000017 Rot= 1.000000 -0.000033 0.000035 -0.000089 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8346672. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1641 148. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1338 542. Error on total polarization charges = 0.01043 SCF Done: E(RB3LYP) = -350.921101184 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.91477506D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000162436 0.000274127 0.000063795 2 6 0.000029961 -0.000164356 0.000045470 3 6 0.000122951 -0.000091570 -0.000179416 4 6 -0.000212216 0.000218049 0.000183385 5 6 -0.000397501 0.000510174 0.000280555 6 6 -0.000004444 0.000133981 0.000134585 7 6 0.000732578 -0.000480760 0.000028020 8 1 0.000190170 0.000252499 0.000147760 9 1 0.000263697 -0.000244218 -0.000018078 10 1 -0.000179022 -0.000034463 0.000023927 11 1 -0.000053271 0.000015092 0.000051819 12 8 -0.000233361 -0.000601999 -0.000675148 13 1 -0.000054851 0.000082801 -0.000104247 14 1 0.000078750 -0.000012915 -0.000005127 15 1 -0.000041979 0.000070609 0.000035219 16 1 -0.000035306 -0.000003903 0.000031993 17 1 -0.000014437 0.000041629 0.000009380 18 1 0.000017678 0.000016136 -0.000049320 19 1 0.000026269 -0.000041025 -0.000020283 20 1 -0.000000739 -0.000031031 0.000032786 21 1 0.000017332 -0.000026982 -0.000010885 22 1 -0.000082327 0.000029992 -0.000032451 23 1 -0.000007496 0.000088134 0.000026258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732578 RMS 0.000203174 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001320( 1) 3 C 2 -0.000186( 2) 1 -0.003964( 23) 4 C 3 -0.000121( 3) 2 -0.000992( 24) 1 -0.006718( 44) 0 5 C 4 0.001061( 4) 3 -0.001668( 25) 2 -0.003203( 45) 0 6 C 1 -0.000122( 5) 2 -0.005331( 26) 3 -0.003375( 46) 0 7 C 6 -0.000273( 6) 1 0.001081( 27) 2 -0.003455( 47) 0 8 H 7 -0.000216( 7) 6 -0.000114( 28) 1 -0.000527( 48) 0 9 H 7 -0.000282( 8) 6 0.000175( 29) 1 -0.000398( 49) 0 10 H 7 -0.000139( 9) 6 0.000064( 30) 1 -0.000222( 50) 0 11 H 6 0.000046( 10) 1 -0.000140( 31) 2 -0.000004( 51) 0 12 O 5 0.000441( 11) 6 -0.004184( 32) 1 0.000805( 52) 0 13 H 12 -0.000109( 12) 5 0.000008( 33) 6 -0.000151( 53) 0 14 H 12 -0.000006( 13) 5 0.000142( 34) 6 -0.000029( 54) 0 15 H 5 0.000005( 14) 6 0.000019( 35) 1 0.000162( 55) 0 16 H 4 0.000021( 15) 3 -0.000089( 36) 2 -0.000008( 56) 0 17 H 4 -0.000018( 16) 3 0.000065( 37) 2 -0.000051( 57) 0 18 H 3 0.000009( 17) 2 -0.000010( 38) 1 0.000105( 58) 0 19 H 3 -0.000021( 18) 2 0.000054( 39) 1 0.000079( 59) 0 20 H 2 -0.000014( 19) 1 0.000082( 40) 6 0.000033( 60) 0 21 H 2 0.000009( 20) 1 -0.000030( 41) 6 0.000056( 61) 0 22 H 1 -0.000040( 21) 2 0.000103( 42) 3 0.000132( 62) 0 23 H 1 0.000010( 22) 2 -0.000066( 43) 3 0.000165( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006717593 RMS 0.001543193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.11D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.08D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 7.80D-09 Maximum DWI energy std dev = 0.000000046 at pt 62 Maximum DWI gradient std dev = 0.086072482 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 4.82015 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528521 -0.559483 -0.177578 2 6 0 -1.524141 -0.603585 1.348339 3 6 0 -0.085479 -0.615756 1.866996 4 6 0 0.670754 0.653253 1.452178 5 6 0 0.293175 1.174482 0.048137 6 6 0 -0.590355 0.386204 -0.786952 7 6 0 -0.573495 0.566129 -2.239546 8 1 0 0.198211 -0.136342 -2.596764 9 1 0 -1.515226 0.304831 -2.718043 10 1 0 -0.227567 1.559375 -2.527525 11 1 0 -0.390161 2.052057 0.159234 12 8 0 2.514021 -0.733167 -1.125101 13 1 0 3.333953 -0.606212 -0.632165 14 1 0 2.620277 -1.591376 -1.553574 15 1 0 1.132435 1.573526 -0.521087 16 1 0 0.489027 1.450759 2.173880 17 1 0 1.744506 0.465361 1.455014 18 1 0 0.424797 -1.497260 1.466610 19 1 0 -0.072251 -0.709599 2.953619 20 1 0 -2.061944 0.264910 1.739819 21 1 0 -2.068042 -1.488924 1.678684 22 1 0 -1.236389 -1.535108 -0.607456 23 1 0 -2.521597 -0.390822 -0.611814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526560 0.000000 3 C 2.503162 1.529347 0.000000 4 C 2.993934 2.531400 1.534388 0.000000 5 C 2.525105 2.855640 2.580034 1.544530 0.000000 6 C 1.464860 2.532016 2.881365 2.583682 1.448924 7 C 2.535900 3.891642 4.301012 3.896738 2.520854 8 H 3.002184 4.329971 4.498385 4.152190 2.953435 9 H 2.683501 4.166624 4.890219 4.721297 3.417362 10 H 3.421153 4.624048 4.905425 4.179243 2.655815 11 H 2.868701 3.122870 3.182217 2.180343 1.117779 12 O 4.155732 4.737240 3.965328 3.458636 3.154008 13 H 4.883900 5.246282 4.235376 3.608791 3.588874 14 H 4.491179 5.154904 4.469144 4.227712 3.953587 15 H 3.427595 3.910494 3.461100 2.225719 1.089776 16 H 3.693363 2.992439 2.166730 1.090823 2.152550 17 H 3.798469 3.440651 2.165038 1.090072 2.142082 18 H 2.719969 2.147324 1.094413 2.164581 3.027803 19 H 3.456538 2.167060 1.090748 2.159572 3.482114 20 H 2.154200 1.093971 2.167525 2.775101 3.039028 21 H 2.144914 1.090313 2.174498 3.484427 3.915068 22 H 1.105432 2.185330 2.879708 3.559243 3.179818 23 H 1.096908 2.209612 3.482782 3.942240 3.287651 6 7 8 9 10 6 C 0.000000 7 C 1.463792 0.000000 8 H 2.042133 1.102996 0.000000 9 H 2.142690 1.088161 1.773474 0.000000 10 H 2.130150 1.090475 1.749725 1.807829 0.000000 11 H 1.926243 2.827674 3.568024 3.549267 2.736393 12 O 3.317301 3.530285 2.808018 4.455305 3.839121 13 H 4.050807 4.384770 3.730054 5.356811 4.578928 14 H 3.847946 3.914788 3.011938 4.696166 4.357296 15 H 2.109129 2.622622 2.846903 3.666922 2.423963 16 H 3.326390 4.624917 5.036120 5.409353 4.756944 17 H 3.237940 4.362689 4.378353 5.297738 4.576740 18 H 3.107493 4.357724 4.291206 4.952025 5.071658 19 H 3.932059 5.371005 5.586459 5.939613 5.934249 20 H 2.926578 4.259291 4.906654 4.491440 4.821909 21 H 3.432058 4.670058 5.024424 4.780625 5.511050 22 H 2.034949 2.741960 2.823468 2.813842 3.778917 23 H 2.089052 2.713000 3.376706 2.435758 3.568724 11 12 13 14 15 11 H 0.000000 12 O 4.223892 0.000000 13 H 4.643461 0.965086 0.000000 14 H 5.027032 0.965092 1.526065 0.000000 15 H 1.734972 2.755802 3.100045 3.646410 0.000000 16 H 2.278888 4.444481 4.494288 5.262198 2.773427 17 H 2.958623 2.947136 2.833889 3.748165 2.346835 18 H 3.869243 3.415503 3.696216 3.735038 3.725778 19 H 3.941624 4.829629 4.946793 5.323724 4.328685 20 H 2.913246 5.490299 5.958260 6.017926 4.126528 21 H 4.202685 5.424729 5.941444 5.695466 4.945771 22 H 3.764528 3.869967 4.663849 3.971421 3.909270 23 H 3.332446 5.073274 5.859545 5.363498 4.149560 16 17 18 19 20 16 H 0.000000 17 H 1.750431 0.000000 18 H 3.032355 2.365090 0.000000 19 H 2.364355 2.631912 1.754612 0.000000 20 H 2.846419 3.822350 3.060027 2.526234 0.000000 21 H 3.927538 4.290080 2.501857 2.493188 1.754910 22 H 4.430383 4.140217 2.657578 3.836396 3.071043 23 H 4.496151 4.817101 3.771643 4.337422 2.484239 21 22 23 21 H 0.000000 22 H 2.433149 0.000000 23 H 2.580295 1.720804 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0214424 1.5423249 1.1428421 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9610959619 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.68D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000139 0.000106 0.000021 Rot= 1.000000 -0.000036 0.000037 -0.000088 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8286732. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 276. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1398 323. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 276. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1583 733. Error on total polarization charges = 0.01042 SCF Done: E(RB3LYP) = -350.921150765 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.92509050D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000157210 0.000266730 0.000059270 2 6 0.000030718 -0.000161638 0.000042100 3 6 0.000121493 -0.000092552 -0.000177861 4 6 -0.000210107 0.000213246 0.000184515 5 6 -0.000396534 0.000503049 0.000281962 6 6 0.000007600 0.000124527 0.000131321 7 6 0.000740184 -0.000473657 0.000030871 8 1 0.000181200 0.000242740 0.000143611 9 1 0.000259195 -0.000233393 -0.000017494 10 1 -0.000168546 -0.000036099 0.000021601 11 1 -0.000054216 0.000013134 0.000051715 12 8 -0.000245497 -0.000582544 -0.000669263 13 1 -0.000062013 0.000086219 -0.000112006 14 1 0.000075214 -0.000014736 0.000004188 15 1 -0.000042292 0.000071170 0.000035983 16 1 -0.000034768 -0.000004174 0.000031907 17 1 -0.000014319 0.000040866 0.000009196 18 1 0.000017444 0.000015956 -0.000048767 19 1 0.000025824 -0.000040829 -0.000020180 20 1 -0.000000401 -0.000030351 0.000031959 21 1 0.000016856 -0.000026348 -0.000010945 22 1 -0.000081775 0.000029724 -0.000031176 23 1 -0.000008050 0.000088958 0.000027493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740184 RMS 0.000201031 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001321( 1) 3 C 2 -0.000199( 2) 1 -0.003992( 23) 4 C 3 -0.000122( 3) 2 -0.001042( 24) 1 -0.006649( 44) 0 5 C 4 0.001065( 4) 3 -0.001663( 25) 2 -0.003146( 45) 0 6 C 1 -0.000120( 5) 2 -0.005364( 26) 3 -0.003301( 46) 0 7 C 6 -0.000269( 6) 1 0.001103( 27) 2 -0.003421( 47) 0 8 H 7 -0.000209( 7) 6 -0.000112( 28) 1 -0.000504( 48) 0 9 H 7 -0.000276( 8) 6 0.000172( 29) 1 -0.000378( 49) 0 10 H 7 -0.000133( 9) 6 0.000064( 30) 1 -0.000205( 50) 0 11 H 6 0.000044( 10) 1 -0.000143( 31) 2 -0.000005( 51) 0 12 O 5 0.000409( 11) 6 -0.004194( 32) 1 0.000820( 52) 0 13 H 12 -0.000120( 12) 5 0.000009( 33) 6 -0.000157( 53) 0 14 H 12 -0.000006( 13) 5 0.000131( 34) 6 -0.000042( 54) 0 15 H 5 0.000005( 14) 6 0.000020( 35) 1 0.000163( 55) 0 16 H 4 0.000021( 15) 3 -0.000088( 36) 2 -0.000007( 56) 0 17 H 4 -0.000018( 16) 3 0.000064( 37) 2 -0.000050( 57) 0 18 H 3 0.000009( 17) 2 -0.000010( 38) 1 0.000104( 58) 0 19 H 3 -0.000021( 18) 2 0.000053( 39) 1 0.000078( 59) 0 20 H 2 -0.000013( 19) 1 0.000080( 40) 6 0.000032( 60) 0 21 H 2 0.000009( 20) 1 -0.000030( 41) 6 0.000055( 61) 0 22 H 1 -0.000040( 21) 2 0.000100( 42) 3 0.000131( 62) 0 23 H 1 0.000010( 22) 2 -0.000069( 43) 3 0.000167( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006648602 RMS 0.001536680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.44D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.29D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 7.36D-09 Maximum DWI energy std dev = 0.000000044 at pt 62 Maximum DWI gradient std dev = 0.085029004 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 4.89106 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529217 -0.558243 -0.177291 2 6 0 -1.523990 -0.604316 1.348524 3 6 0 -0.084934 -0.616174 1.866190 4 6 0 0.669795 0.654217 1.453012 5 6 0 0.291375 1.176735 0.049438 6 6 0 -0.590282 0.386777 -0.786311 7 6 0 -0.570191 0.564162 -2.239011 8 1 0 0.212810 -0.128283 -2.591276 9 1 0 -1.506489 0.290925 -2.721282 10 1 0 -0.235020 1.561265 -2.526852 11 1 0 -0.393308 2.052876 0.162052 12 8 0 2.512981 -0.735068 -1.127445 13 1 0 3.333128 -0.600910 -0.636766 14 1 0 2.624354 -1.593648 -1.553881 15 1 0 1.130181 1.577542 -0.519192 16 1 0 0.487118 1.450595 2.175704 17 1 0 1.743774 0.467586 1.455500 18 1 0 0.425826 -1.496525 1.463876 19 1 0 -0.070849 -0.711861 2.952639 20 1 0 -2.062008 0.263337 1.741575 21 1 0 -2.067140 -1.490398 1.678109 22 1 0 -1.240774 -1.533891 -0.609467 23 1 0 -2.522271 -0.385942 -0.610524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526520 0.000000 3 C 2.503023 1.529379 0.000000 4 C 2.993928 2.531308 1.534349 0.000000 5 C 2.525096 2.855752 2.580062 1.544748 0.000000 6 C 1.464775 2.532114 2.880460 2.583387 1.449079 7 C 2.535786 3.891720 4.298993 3.895730 2.520821 8 H 3.007797 4.331871 4.493961 4.144563 2.946627 9 H 2.682069 4.167144 4.887591 4.721538 3.419629 10 H 3.418727 4.622741 4.905363 4.180998 2.657485 11 H 2.867644 3.121991 3.181668 2.180141 1.117630 12 O 4.156131 4.737579 3.965494 3.462110 3.158413 13 H 4.884193 5.247189 4.236528 3.610521 3.589312 14 H 4.496578 5.158633 4.471306 4.232565 3.960864 15 H 3.427954 3.910690 3.461061 2.225775 1.089762 16 H 3.692915 2.991896 2.166698 1.090812 2.152747 17 H 3.798790 3.440742 2.165035 1.090078 2.142280 18 H 2.719558 2.147352 1.094417 2.164562 3.027380 19 H 3.456429 2.167111 1.090746 2.159538 3.482324 20 H 2.154276 1.093972 2.167462 2.774672 3.039085 21 H 2.144945 1.090312 2.174577 3.484374 3.915197 22 H 1.105380 2.185875 2.882194 3.562571 3.182630 23 H 1.097057 2.209552 3.482489 3.940736 3.285440 6 7 8 9 10 6 C 0.000000 7 C 1.463628 0.000000 8 H 2.041603 1.103024 0.000000 9 H 2.143067 1.088070 1.774437 0.000000 10 H 2.129581 1.090599 1.749078 1.807816 0.000000 11 H 1.927194 2.830664 3.564498 3.557704 2.738055 12 O 3.317401 3.525553 2.793165 4.443997 3.844866 13 H 4.048585 4.377269 3.712125 5.344387 4.580296 14 H 3.852938 3.915439 3.006498 4.688102 4.367628 15 H 2.109329 2.622209 2.836360 3.668325 2.427908 16 H 3.326564 4.625297 5.029135 5.412927 4.758967 17 H 3.237293 4.360410 4.367528 5.295368 4.579398 18 H 3.105261 4.353143 4.285058 4.944125 5.070770 19 H 3.931484 5.369433 5.581758 5.938015 5.934550 20 H 2.927699 4.261582 4.909354 4.497383 4.820993 21 H 3.431948 4.669680 5.028040 4.779340 5.509176 22 H 2.035529 2.739876 2.831291 2.803627 3.777287 23 H 2.088200 2.713906 3.386803 2.438291 3.563067 11 12 13 14 15 11 H 0.000000 12 O 4.228705 0.000000 13 H 4.644031 0.965094 0.000000 14 H 5.034665 0.965097 1.526103 0.000000 15 H 1.735239 2.762295 3.100396 3.655076 0.000000 16 H 2.278747 4.448824 4.496491 5.267352 2.773465 17 H 2.958593 2.951213 2.836425 3.752396 2.346893 18 H 3.868329 3.413353 3.696922 3.734945 3.725394 19 H 3.941463 4.829472 4.948050 5.324508 4.328678 20 H 2.912371 5.491685 5.959104 6.022492 4.126533 21 H 4.201778 5.423944 5.942452 5.697941 4.946034 22 H 3.765413 3.872608 4.668167 3.979284 3.912875 23 H 3.328241 5.073742 5.859403 5.369937 4.147773 16 17 18 19 20 16 H 0.000000 17 H 1.750481 0.000000 18 H 3.032486 2.365331 0.000000 19 H 2.364566 2.631611 1.754650 0.000000 20 H 2.845364 3.821981 3.059991 2.526342 0.000000 21 H 3.926994 4.290260 2.502162 2.493136 1.754890 22 H 4.432826 4.144578 2.660395 3.838367 3.071132 23 H 4.493591 4.816234 3.771976 4.337260 2.483097 21 22 23 21 H 0.000000 22 H 2.432648 0.000000 23 H 2.581629 1.720471 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0227015 1.5408626 1.1431799 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9552497613 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.70D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000136 0.000110 0.000026 Rot= 1.000000 -0.000037 0.000038 -0.000087 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8276763. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 265. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1647 212. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 265. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1365 1267. Error on total polarization charges = 0.01042 SCF Done: E(RB3LYP) = -350.921199504 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.93490556D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.54D-01 1.43D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 6.82D-03 1.33D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 7.53D-05 1.30D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.26D-07 5.55D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.02D-10 1.42D-06. 33 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.82D-13 6.14D-08. 5 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.75D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 368 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152657 0.000260380 0.000055135 2 6 0.000031391 -0.000158602 0.000039426 3 6 0.000119928 -0.000093337 -0.000175744 4 6 -0.000207578 0.000208107 0.000185512 5 6 -0.000396348 0.000497096 0.000283801 6 6 0.000017029 0.000117585 0.000128524 7 6 0.000751016 -0.000469433 0.000035108 8 1 0.000175065 0.000231481 0.000138824 9 1 0.000254372 -0.000223410 -0.000015902 10 1 -0.000159213 -0.000036172 0.000019048 11 1 -0.000054893 0.000011284 0.000051722 12 8 -0.000259520 -0.000564895 -0.000665951 13 1 -0.000070190 0.000089081 -0.000120110 14 1 0.000071242 -0.000015661 0.000013691 15 1 -0.000042596 0.000071599 0.000036658 16 1 -0.000034024 -0.000004477 0.000031789 17 1 -0.000014175 0.000039964 0.000008862 18 1 0.000017184 0.000015739 -0.000048012 19 1 0.000025337 -0.000040505 -0.000020017 20 1 -0.000000092 -0.000029649 0.000031144 21 1 0.000016383 -0.000025654 -0.000010980 22 1 -0.000080010 0.000030533 -0.000030039 23 1 -0.000007649 0.000088946 0.000027512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751016 RMS 0.000199613 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001326( 1) 3 C 2 -0.000213( 2) 1 -0.004040( 23) 4 C 3 -0.000124( 3) 2 -0.001095( 24) 1 -0.006626( 44) 0 5 C 4 0.001075( 4) 3 -0.001672( 25) 2 -0.003107( 45) 0 6 C 1 -0.000120( 5) 2 -0.005417( 26) 3 -0.003249( 46) 0 7 C 6 -0.000267( 6) 1 0.001125( 27) 2 -0.003404( 47) 0 8 H 7 -0.000199( 7) 6 -0.000111( 28) 1 -0.000485( 48) 0 9 H 7 -0.000271( 8) 6 0.000167( 29) 1 -0.000360( 49) 0 10 H 7 -0.000127( 9) 6 0.000064( 30) 1 -0.000191( 50) 0 11 H 6 0.000043( 10) 1 -0.000146( 31) 2 -0.000005( 51) 0 12 O 5 0.000377( 11) 6 -0.004228( 32) 1 0.000837( 52) 0 13 H 12 -0.000131( 12) 5 0.000011( 33) 6 -0.000161( 53) 0 14 H 12 -0.000006( 13) 5 0.000120( 34) 6 -0.000056( 54) 0 15 H 5 0.000005( 14) 6 0.000021( 35) 1 0.000165( 55) 0 16 H 4 0.000020( 15) 3 -0.000087( 36) 2 -0.000006( 56) 0 17 H 4 -0.000017( 16) 3 0.000063( 37) 2 -0.000049( 57) 0 18 H 3 0.000009( 17) 2 -0.000009( 38) 1 0.000102( 58) 0 19 H 3 -0.000020( 18) 2 0.000052( 39) 1 0.000078( 59) 0 20 H 2 -0.000013( 19) 1 0.000078( 40) 6 0.000030( 60) 0 21 H 2 0.000009( 20) 1 -0.000030( 41) 6 0.000054( 61) 0 22 H 1 -0.000041( 21) 2 0.000098( 42) 3 0.000127( 62) 0 23 H 1 0.000010( 22) 2 -0.000069( 43) 3 0.000167( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006626017 RMS 0.001538868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.84D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.56D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 6.78D-09 Maximum DWI energy std dev = 0.000000023 at pt 70 Maximum DWI gradient std dev = 0.061243874 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 4.96198 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529886 -0.557023 -0.177017 2 6 0 -1.523840 -0.605035 1.348698 3 6 0 -0.084399 -0.616596 1.865392 4 6 0 0.668841 0.655162 1.453855 5 6 0 0.289559 1.178988 0.050757 6 6 0 -0.590176 0.387333 -0.785677 7 6 0 -0.566800 0.562175 -2.238473 8 1 0 0.227110 -0.120165 -2.585784 9 1 0 -1.497525 0.277252 -2.724392 10 1 0 -0.242347 1.562913 -2.526272 11 1 0 -0.396506 2.053652 0.164905 12 8 0 2.511847 -0.736934 -1.129820 13 1 0 3.332188 -0.595313 -0.641635 14 1 0 2.628242 -1.596099 -1.553702 15 1 0 1.127903 1.581591 -0.517252 16 1 0 0.485250 1.450410 2.177539 17 1 0 1.743040 0.469766 1.455960 18 1 0 0.426840 -1.495799 1.461182 19 1 0 -0.069476 -0.714104 2.951665 20 1 0 -2.062056 0.261792 1.743294 21 1 0 -2.066266 -1.491840 1.677525 22 1 0 -1.245055 -1.532677 -0.611406 23 1 0 -2.522906 -0.381113 -0.609250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526482 0.000000 3 C 2.502882 1.529411 0.000000 4 C 2.993916 2.531206 1.534308 0.000000 5 C 2.525073 2.855837 2.580091 1.544970 0.000000 6 C 1.464695 2.532209 2.879558 2.583092 1.449232 7 C 2.535693 3.891799 4.296966 3.894707 2.520790 8 H 3.013311 4.333714 4.489593 4.137021 2.939906 9 H 2.680706 4.167636 4.884875 4.721621 3.421732 10 H 3.416268 4.621431 4.905295 4.182785 2.659210 11 H 2.866546 3.121036 3.181084 2.179938 1.117476 12 O 4.156418 4.737850 3.965636 3.465543 3.162766 13 H 4.884373 5.248097 4.237771 3.612227 3.589588 14 H 4.501664 5.161969 4.473036 4.237078 3.967976 15 H 3.428304 3.910862 3.461025 2.225819 1.089745 16 H 3.692491 2.991367 2.166668 1.090799 2.152944 17 H 3.799073 3.440815 2.165029 1.090083 2.142475 18 H 2.719149 2.147386 1.094417 2.164545 3.026984 19 H 3.456316 2.167158 1.090743 2.159499 3.482524 20 H 2.154358 1.093971 2.167395 2.774223 3.039083 21 H 2.144973 1.090310 2.174660 3.484316 3.915304 22 H 1.105317 2.186378 2.884589 3.565801 3.185377 23 H 1.097204 2.209488 3.482186 3.939227 3.283212 6 7 8 9 10 6 C 0.000000 7 C 1.463465 0.000000 8 H 2.041052 1.102953 0.000000 9 H 2.143365 1.087909 1.775251 0.000000 10 H 2.129001 1.090676 1.748336 1.807664 0.000000 11 H 1.928143 2.833678 3.560992 3.565933 2.739895 12 O 3.317373 3.520635 2.778536 4.432414 3.850319 13 H 4.046144 4.369414 3.694183 5.331545 4.581167 14 H 3.857731 3.916038 3.001502 4.679948 4.377845 15 H 2.109526 2.621799 2.825991 3.669555 2.431891 16 H 3.326759 4.625682 5.022210 5.416329 4.761081 17 H 3.236609 4.358066 4.356806 5.292794 4.582020 18 H 3.103045 4.348566 4.279042 4.936185 5.069844 19 H 3.930906 5.367844 5.577102 5.936306 5.934854 20 H 2.928803 4.263859 4.911934 4.503239 4.820110 21 H 3.431836 4.669306 5.031587 4.778077 5.507277 22 H 2.036093 2.737843 2.839125 2.793617 3.775555 23 H 2.087361 2.714868 3.396669 2.441040 3.557409 11 12 13 14 15 11 H 0.000000 12 O 4.233462 0.000000 13 H 4.644424 0.965059 0.000000 14 H 5.042162 0.965084 1.526099 0.000000 15 H 1.735512 2.768772 3.100524 3.663736 0.000000 16 H 2.278616 4.453111 4.498642 5.272172 2.773465 17 H 2.958576 2.955241 2.838959 3.756255 2.346937 18 H 3.867407 3.411221 3.697805 3.734402 3.725053 19 H 3.941251 4.829314 4.949468 5.324841 4.328662 20 H 2.911380 5.492981 5.959898 6.026678 4.126473 21 H 4.200790 5.423117 5.943532 5.700009 4.946285 22 H 3.766225 3.875084 4.672335 3.986775 3.916434 23 H 3.324000 5.074085 5.859100 5.376105 4.145970 16 17 18 19 20 16 H 0.000000 17 H 1.750535 0.000000 18 H 3.032611 2.365557 0.000000 19 H 2.364765 2.631330 1.754684 0.000000 20 H 2.844319 3.821593 3.059954 2.526442 0.000000 21 H 3.926460 4.290432 2.502478 2.493086 1.754870 22 H 4.435198 4.148794 2.663121 3.840250 3.071193 23 H 4.491066 4.815328 3.772296 4.337086 2.481970 21 22 23 21 H 0.000000 22 H 2.432131 0.000000 23 H 2.582939 1.720177 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0240406 1.5394196 1.1435484 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9529334740 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.72D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000129 0.000109 0.000031 Rot= 1.000000 -0.000036 0.000039 -0.000086 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8246892. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1318 569. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1621 269. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -350.921247510 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.94443516D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000143273 0.000257832 0.000055026 2 6 0.000031605 -0.000153439 0.000036715 3 6 0.000115659 -0.000091831 -0.000171331 4 6 -0.000204427 0.000202369 0.000184005 5 6 -0.000393195 0.000488430 0.000286060 6 6 0.000027124 0.000115220 0.000131318 7 6 0.000753170 -0.000448571 0.000074510 8 1 0.000209015 0.000182999 0.000117772 9 1 0.000206647 -0.000228491 -0.000033083 10 1 -0.000139349 -0.000006945 0.000014370 11 1 -0.000057671 0.000012028 0.000052388 12 8 -0.000312460 -0.000538903 -0.000678387 13 1 -0.000042498 0.000098464 -0.000106197 14 1 0.000067802 -0.000032374 0.000014386 15 1 -0.000042405 0.000073730 0.000036552 16 1 -0.000033564 -0.000004128 0.000032827 17 1 -0.000013689 0.000039396 0.000008327 18 1 0.000017575 0.000014350 -0.000048218 19 1 0.000024917 -0.000040643 -0.000018715 20 1 -0.000000425 -0.000028508 0.000030870 21 1 0.000015897 -0.000025589 -0.000010904 22 1 -0.000077610 0.000026674 -0.000032381 23 1 -0.000008844 0.000087930 0.000024089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753170 RMS 0.000197478 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001337( 1) 3 C 2 -0.000227( 2) 1 -0.004104( 23) 4 C 3 -0.000122( 3) 2 -0.001146( 24) 1 -0.006629( 44) 0 5 C 4 0.001090( 4) 3 -0.001678( 25) 2 -0.003079( 45) 0 6 C 1 -0.000126( 5) 2 -0.005500( 26) 3 -0.003334( 46) 0 7 C 6 -0.000264( 6) 1 0.001142( 27) 2 -0.003469( 47) 0 8 H 7 -0.000138( 7) 6 -0.000122( 28) 1 -0.000514( 48) 0 9 H 7 -0.000222( 8) 6 0.000168( 29) 1 -0.000386( 49) 0 10 H 7 -0.000092( 9) 6 0.000052( 30) 1 -0.000197( 50) 0 11 H 6 0.000044( 10) 1 -0.000151( 31) 2 -0.000008( 51) 0 12 O 5 0.000345( 11) 6 -0.004261( 32) 1 0.000866( 52) 0 13 H 12 -0.000101( 12) 5 0.000002( 33) 6 -0.000180( 53) 0 14 H 12 0.000010( 13) 5 0.000119( 34) 6 -0.000064( 54) 0 15 H 5 0.000007( 14) 6 0.000021( 35) 1 0.000167( 55) 0 16 H 4 0.000021( 15) 3 -0.000088( 36) 2 -0.000004( 56) 0 17 H 4 -0.000017( 16) 3 0.000062( 37) 2 -0.000047( 57) 0 18 H 3 0.000010( 17) 2 -0.000010( 38) 1 0.000102( 58) 0 19 H 3 -0.000019( 18) 2 0.000051( 39) 1 0.000078( 59) 0 20 H 2 -0.000012( 19) 1 0.000077( 40) 6 0.000030( 60) 0 21 H 2 0.000009( 20) 1 -0.000030( 41) 6 0.000053( 61) 0 22 H 1 -0.000036( 21) 2 0.000099( 42) 3 0.000125( 62) 0 23 H 1 0.000012( 22) 2 -0.000063( 43) 3 0.000164( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006629394 RMS 0.001553536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.48D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.32D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 3.79D-09 Maximum DWI energy std dev = 0.000000014 at pt 39 Maximum DWI gradient std dev = 0.042695345 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 5.03289 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530531 -0.555803 -0.176754 2 6 0 -1.523690 -0.605747 1.348862 3 6 0 -0.083867 -0.617025 1.864595 4 6 0 0.667886 0.656103 1.454718 5 6 0 0.287722 1.181261 0.052114 6 6 0 -0.590018 0.387880 -0.785038 7 6 0 -0.563306 0.560156 -2.237930 8 1 0 0.241171 -0.112436 -2.580318 9 1 0 -1.488593 0.263885 -2.727425 10 1 0 -0.249217 1.564384 -2.525739 11 1 0 -0.399835 2.054365 0.167834 12 8 0 2.510609 -0.738773 -1.132247 13 1 0 3.331234 -0.589391 -0.646785 14 1 0 2.631958 -1.598771 -1.553091 15 1 0 1.125567 1.585786 -0.515235 16 1 0 0.483394 1.450207 2.179414 17 1 0 1.742305 0.471940 1.456412 18 1 0 0.427850 -1.495073 1.458468 19 1 0 -0.068105 -0.716379 2.950688 20 1 0 -2.062103 0.260254 1.745004 21 1 0 -2.065399 -1.493274 1.676922 22 1 0 -1.249324 -1.531466 -0.613347 23 1 0 -2.523502 -0.376249 -0.608007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526449 0.000000 3 C 2.502737 1.529444 0.000000 4 C 2.993903 2.531101 1.534270 0.000000 5 C 2.525038 2.855900 2.580115 1.545191 0.000000 6 C 1.464620 2.532305 2.878642 2.582784 1.449380 7 C 2.535613 3.891882 4.294918 3.893673 2.520777 8 H 3.018712 4.335499 4.485254 4.129680 2.933516 9 H 2.679472 4.168166 4.882202 4.721711 3.423844 10 H 3.413896 4.620204 4.905192 4.184506 2.660904 11 H 2.865343 3.119948 3.180433 2.179733 1.117335 12 O 4.156592 4.738055 3.965752 3.468962 3.167091 13 H 4.884548 5.249110 4.239186 3.614000 3.589795 14 H 4.506484 5.164962 4.474383 4.241339 3.975009 15 H 3.428677 3.911040 3.461025 2.225871 1.089729 16 H 3.692086 2.990844 2.166643 1.090789 2.153143 17 H 3.799335 3.440886 2.165031 1.090090 2.142662 18 H 2.718719 2.147422 1.094423 2.164530 3.026587 19 H 3.456208 2.167213 1.090742 2.159471 3.482727 20 H 2.154454 1.093972 2.167334 2.773770 3.039047 21 H 2.145006 1.090310 2.174742 3.484256 3.915395 22 H 1.105264 2.186892 2.886986 3.569039 3.188140 23 H 1.097365 2.209441 3.481889 3.937707 3.280941 6 7 8 9 10 6 C 0.000000 7 C 1.463313 0.000000 8 H 2.040642 1.103084 0.000000 9 H 2.143753 1.087905 1.776328 0.000000 10 H 2.128460 1.090852 1.747908 1.807768 0.000000 11 H 1.929069 2.836738 3.557844 3.574036 2.741916 12 O 3.317196 3.515495 2.763975 4.420806 3.855254 13 H 4.043561 4.361266 3.676210 5.318634 4.581358 14 H 3.862359 3.916590 2.996706 4.671989 4.387796 15 H 2.109740 2.621428 2.816146 3.670836 2.435696 16 H 3.326970 4.626088 5.015533 5.419701 4.763215 17 H 3.235877 4.355661 4.346273 5.290225 4.584443 18 H 3.100788 4.343928 4.272976 4.928324 5.068786 19 H 3.930323 5.366239 5.572471 5.934616 5.935144 20 H 2.929921 4.266157 4.914507 4.509052 4.819394 21 H 3.431725 4.668931 5.034984 4.776880 5.505465 22 H 2.036677 2.735831 2.846788 2.783857 3.773823 23 H 2.086527 2.715855 3.406321 2.443919 3.551918 11 12 13 14 15 11 H 0.000000 12 O 4.238220 0.000000 13 H 4.644774 0.965097 0.000000 14 H 5.049629 0.965107 1.526180 0.000000 15 H 1.735799 2.775360 3.100592 3.672569 0.000000 16 H 2.278498 4.457390 4.500839 5.276759 2.773427 17 H 2.958592 2.959269 2.841577 3.759845 2.347001 18 H 3.866433 3.409059 3.698917 3.733408 3.724783 19 H 3.940983 4.829144 4.951105 5.324752 4.328677 20 H 2.910229 5.494208 5.960758 6.030557 4.126373 21 H 4.199666 5.422227 5.944767 5.701690 4.946557 22 H 3.766970 3.877463 4.676551 3.993995 3.920076 23 H 3.319605 5.074300 5.858742 5.382054 4.144139 16 17 18 19 20 16 H 0.000000 17 H 1.750598 0.000000 18 H 3.032741 2.365785 0.000000 19 H 2.364976 2.631073 1.754724 0.000000 20 H 2.843282 3.821206 3.059925 2.526562 0.000000 21 H 3.925930 4.290606 2.502801 2.493036 1.754853 22 H 4.437589 4.152997 2.665830 3.842133 3.071268 23 H 4.488550 4.814391 3.772606 4.336932 2.480864 21 22 23 21 H 0.000000 22 H 2.431618 0.000000 23 H 2.584280 1.719907 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0254535 1.5379776 1.1439465 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9501208117 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.74D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000129 0.000109 0.000035 Rot= 1.000000 -0.000036 0.000040 -0.000084 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8256843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1654 169. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1411 300. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -350.921294686 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.95320581D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000136256 0.000247378 0.000048144 2 6 0.000030143 -0.000148830 0.000033905 3 6 0.000113165 -0.000091481 -0.000167653 4 6 -0.000200263 0.000196891 0.000185816 5 6 -0.000393718 0.000487965 0.000287557 6 6 0.000035659 0.000108045 0.000123556 7 6 0.000779184 -0.000467638 0.000037714 8 1 0.000155433 0.000213569 0.000133128 9 1 0.000247058 -0.000204052 -0.000008152 10 1 -0.000141398 -0.000043563 0.000016047 11 1 -0.000057026 0.000009215 0.000052983 12 8 -0.000305824 -0.000530480 -0.000671505 13 1 -0.000074824 0.000094135 -0.000129391 14 1 0.000062538 -0.000018563 0.000031205 15 1 -0.000043502 0.000073704 0.000038105 16 1 -0.000032369 -0.000005090 0.000032189 17 1 -0.000013988 0.000038319 0.000007857 18 1 0.000016385 0.000015301 -0.000046547 19 1 0.000024320 -0.000039886 -0.000019571 20 1 0.000000123 -0.000028486 0.000029760 21 1 0.000015496 -0.000024475 -0.000011306 22 1 -0.000075483 0.000031825 -0.000028173 23 1 -0.000004852 0.000086199 0.000024332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779184 RMS 0.000198440 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001351( 1) 3 C 2 -0.000240( 2) 1 -0.004171( 23) 4 C 3 -0.000128( 3) 2 -0.001192( 24) 1 -0.006685( 44) 0 5 C 4 0.001106( 4) 3 -0.001705( 25) 2 -0.003072( 45) 0 6 C 1 -0.000128( 5) 2 -0.005543( 26) 3 -0.003187( 46) 0 7 C 6 -0.000270( 6) 1 0.001145( 27) 2 -0.003375( 47) 0 8 H 7 -0.000188( 7) 6 -0.000110( 28) 1 -0.000436( 48) 0 9 H 7 -0.000263( 8) 6 0.000150( 29) 1 -0.000324( 49) 0 10 H 7 -0.000121( 9) 6 0.000062( 30) 1 -0.000155( 50) 0 11 H 6 0.000042( 10) 1 -0.000153( 31) 2 -0.000005( 51) 0 12 O 5 0.000312( 11) 6 -0.004348( 32) 1 0.000878( 52) 0 13 H 12 -0.000140( 12) 5 0.000014( 33) 6 -0.000172( 53) 0 14 H 12 -0.000006( 13) 5 0.000096( 34) 6 -0.000080( 54) 0 15 H 5 0.000005( 14) 6 0.000022( 35) 1 0.000169( 55) 0 16 H 4 0.000019( 15) 3 -0.000086( 36) 2 -0.000003( 56) 0 17 H 4 -0.000017( 16) 3 0.000060( 37) 2 -0.000046( 57) 0 18 H 3 0.000008( 17) 2 -0.000010( 38) 1 0.000099( 58) 0 19 H 3 -0.000020( 18) 2 0.000050( 39) 1 0.000077( 59) 0 20 H 2 -0.000013( 19) 1 0.000075( 40) 6 0.000029( 60) 0 21 H 2 0.000008( 20) 1 -0.000030( 41) 6 0.000051( 61) 0 22 H 1 -0.000041( 21) 2 0.000094( 42) 3 0.000118( 62) 0 23 H 1 0.000008( 22) 2 -0.000060( 43) 3 0.000162( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006684542 RMS 0.001558941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.50D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.33D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 6.43D-09 Maximum DWI energy std dev = 0.000000021 at pt 56 Maximum DWI gradient std dev = 0.083401413 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 5.10381 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531138 -0.554590 -0.176507 2 6 0 -1.523542 -0.606448 1.349013 3 6 0 -0.083343 -0.617454 1.863801 4 6 0 0.666931 0.657035 1.455601 5 6 0 0.285856 1.183559 0.053509 6 6 0 -0.589803 0.388418 -0.784397 7 6 0 -0.559689 0.558090 -2.237375 8 1 0 0.254776 -0.104915 -2.574848 9 1 0 -1.479508 0.250906 -2.730249 10 1 0 -0.255705 1.565507 -2.525326 11 1 0 -0.403287 2.055016 0.170846 12 8 0 2.509260 -0.740578 -1.134732 13 1 0 3.330161 -0.583229 -0.652244 14 1 0 2.635438 -1.601615 -1.552037 15 1 0 1.123169 1.590116 -0.513135 16 1 0 0.481570 1.449981 2.181325 17 1 0 1.741565 0.474091 1.456840 18 1 0 0.428847 -1.494342 1.455760 19 1 0 -0.066749 -0.718662 2.949709 20 1 0 -2.062149 0.258728 1.746692 21 1 0 -2.064545 -1.494693 1.676292 22 1 0 -1.253499 -1.530241 -0.615233 23 1 0 -2.524032 -0.371406 -0.606808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526419 0.000000 3 C 2.502582 1.529478 0.000000 4 C 2.993880 2.530993 1.534229 0.000000 5 C 2.524983 2.855937 2.580138 1.545416 0.000000 6 C 1.464550 2.532403 2.877714 2.582466 1.449523 7 C 2.535537 3.891958 4.292838 3.892616 2.520775 8 H 3.023862 4.337123 4.480919 4.122495 2.927353 9 H 2.678263 4.168617 4.879408 4.721598 3.425736 10 H 3.411524 4.619015 4.905045 4.186211 2.662623 11 H 2.864044 3.118723 3.179710 2.179521 1.117194 12 O 4.156633 4.738192 3.965847 3.472365 3.171394 13 H 4.884605 5.250143 4.240714 3.615806 3.589904 14 H 4.510953 5.167549 4.475298 4.245280 3.981897 15 H 3.429057 3.911211 3.461049 2.225919 1.089709 16 H 3.691703 2.990338 2.166618 1.090778 2.153343 17 H 3.799552 3.440947 2.165035 1.090096 2.142842 18 H 2.718266 2.147458 1.094426 2.164511 3.026204 19 H 3.456093 2.167272 1.090740 2.159441 3.482923 20 H 2.154566 1.093972 2.167275 2.773312 3.038965 21 H 2.145035 1.090309 2.174826 3.484192 3.915462 22 H 1.105196 2.187368 2.889301 3.572196 3.190853 23 H 1.097522 2.209402 3.481582 3.936174 3.278629 6 7 8 9 10 6 C 0.000000 7 C 1.463161 0.000000 8 H 2.040198 1.103094 0.000000 9 H 2.144020 1.087821 1.777217 0.000000 10 H 2.127908 1.090968 1.747384 1.807724 0.000000 11 H 1.929981 2.839855 3.554882 3.581818 2.744221 12 O 3.316859 3.510101 2.749673 4.408966 3.859638 13 H 4.040752 4.352720 3.658303 5.305356 4.580822 14 H 3.866740 3.916995 2.992291 4.663989 4.397346 15 H 2.109961 2.621086 2.806760 3.671922 2.439429 16 H 3.327201 4.626510 5.009024 5.422838 4.765447 17 H 3.235084 4.353166 4.335932 5.287423 4.586712 18 H 3.098506 4.339231 4.266921 4.920405 5.067577 19 H 3.929728 5.364599 5.567836 5.932780 5.935414 20 H 2.931047 4.268465 4.916919 4.514702 4.818823 21 H 3.431612 4.668543 5.038147 4.775666 5.503664 22 H 2.037243 2.733833 2.854214 2.774320 3.771963 23 H 2.085692 2.716865 3.415549 2.446897 3.546499 11 12 13 14 15 11 H 0.000000 12 O 4.242971 0.000000 13 H 4.645045 0.965107 0.000000 14 H 5.056987 0.965116 1.526230 0.000000 15 H 1.736096 2.782043 3.100579 3.681497 0.000000 16 H 2.278391 4.461648 4.503057 5.281039 2.773338 17 H 2.958631 2.963279 2.844257 3.763098 2.347068 18 H 3.865410 3.406894 3.700194 3.731943 3.724582 19 H 3.940638 4.828971 4.952919 5.324203 4.328701 20 H 2.908911 5.495361 5.961609 6.034054 4.126217 21 H 4.198401 5.421276 5.946065 5.702927 4.946833 22 H 3.767605 3.879665 4.680613 4.000816 3.923723 23 H 3.315091 5.074349 5.858200 5.387671 4.142272 16 17 18 19 20 16 H 0.000000 17 H 1.750665 0.000000 18 H 3.032864 2.366001 0.000000 19 H 2.365181 2.630840 1.754759 0.000000 20 H 2.842270 3.820816 3.059895 2.526690 0.000000 21 H 3.925412 4.290774 2.503125 2.492991 1.754835 22 H 4.439924 4.157072 2.668444 3.843937 3.071322 23 H 4.486065 4.813401 3.772885 4.336777 2.479792 21 22 23 21 H 0.000000 22 H 2.431079 0.000000 23 H 2.585622 1.719658 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0269716 1.5365459 1.1443841 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9513497366 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.76D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000125 0.000108 0.000041 Rot= 1.000000 -0.000036 0.000040 -0.000082 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8316675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1514 119. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-15 for 1585 734. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -350.921341194 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.96124967D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000125592 0.000241243 0.000044016 2 6 0.000029152 -0.000143732 0.000030524 3 6 0.000109308 -0.000089957 -0.000163534 4 6 -0.000196333 0.000192030 0.000187076 5 6 -0.000392813 0.000485690 0.000290905 6 6 0.000047136 0.000104687 0.000122044 7 6 0.000787856 -0.000466356 0.000045548 8 1 0.000152461 0.000200692 0.000127289 9 1 0.000237496 -0.000196655 -0.000007726 10 1 -0.000130971 -0.000043461 0.000013456 11 1 -0.000057428 0.000007368 0.000052927 12 8 -0.000324545 -0.000514589 -0.000672734 13 1 -0.000083045 0.000094348 -0.000137625 14 1 0.000057824 -0.000016870 0.000041157 15 1 -0.000043959 0.000074207 0.000038738 16 1 -0.000030914 -0.000005341 0.000032029 17 1 -0.000013733 0.000036921 0.000007215 18 1 0.000015796 0.000015008 -0.000045173 19 1 0.000023390 -0.000038987 -0.000019129 20 1 0.000000119 -0.000027513 0.000028534 21 1 0.000014842 -0.000023517 -0.000011465 22 1 -0.000072997 0.000031313 -0.000026832 23 1 -0.000003051 0.000083469 0.000022759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787856 RMS 0.000197676 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001365( 1) 3 C 2 -0.000252( 2) 1 -0.004232( 23) 4 C 3 -0.000132( 3) 2 -0.001235( 24) 1 -0.006730( 44) 0 5 C 4 0.001122( 4) 3 -0.001727( 25) 2 -0.003061( 45) 0 6 C 1 -0.000132( 5) 2 -0.005601( 26) 3 -0.003181( 46) 0 7 C 6 -0.000270( 6) 1 0.001147( 27) 2 -0.003371( 47) 0 8 H 7 -0.000175( 7) 6 -0.000109( 28) 1 -0.000422( 48) 0 9 H 7 -0.000253( 8) 6 0.000144( 29) 1 -0.000312( 49) 0 10 H 7 -0.000114( 9) 6 0.000061( 30) 1 -0.000140( 50) 0 11 H 6 0.000040( 10) 1 -0.000156( 31) 2 -0.000005( 51) 0 12 O 5 0.000278( 11) 6 -0.004424( 32) 1 0.000897( 52) 0 13 H 12 -0.000152( 12) 5 0.000019( 33) 6 -0.000173( 53) 0 14 H 12 -0.000009( 13) 5 0.000082( 34) 6 -0.000093( 54) 0 15 H 5 0.000005( 14) 6 0.000023( 35) 1 0.000171( 55) 0 16 H 4 0.000019( 15) 3 -0.000084( 36) 2 -0.000001( 56) 0 17 H 4 -0.000017( 16) 3 0.000058( 37) 2 -0.000043( 57) 0 18 H 3 0.000008( 17) 2 -0.000009( 38) 1 0.000096( 58) 0 19 H 3 -0.000020( 18) 2 0.000048( 39) 1 0.000075( 59) 0 20 H 2 -0.000013( 19) 1 0.000072( 40) 6 0.000028( 60) 0 21 H 2 0.000008( 20) 1 -0.000030( 41) 6 0.000049( 61) 0 22 H 1 -0.000041( 21) 2 0.000091( 42) 3 0.000114( 62) 0 23 H 1 0.000006( 22) 2 -0.000056( 43) 3 0.000158( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006729562 RMS 0.001571768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.71D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.47D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 5.90D-09 Maximum DWI energy std dev = 0.000000024 at pt 51 Maximum DWI gradient std dev = 0.080495327 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 5.17472 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531697 -0.553395 -0.176276 2 6 0 -1.523399 -0.607131 1.349147 3 6 0 -0.082833 -0.617879 1.863021 4 6 0 0.665985 0.657955 1.456501 5 6 0 0.283971 1.185877 0.054939 6 6 0 -0.589529 0.388942 -0.783756 7 6 0 -0.555975 0.555985 -2.236812 8 1 0 0.268049 -0.097617 -2.569417 9 1 0 -1.470365 0.238233 -2.732915 10 1 0 -0.261854 1.566381 -2.525001 11 1 0 -0.406841 2.055610 0.173925 12 8 0 2.507799 -0.742346 -1.137263 13 1 0 3.328996 -0.576828 -0.658003 14 1 0 2.638681 -1.604635 -1.550537 15 1 0 1.120724 1.594559 -0.510963 16 1 0 0.479802 1.449737 2.183267 17 1 0 1.740827 0.476197 1.457237 18 1 0 0.429825 -1.493614 1.453088 19 1 0 -0.065428 -0.720929 2.948740 20 1 0 -2.062194 0.257231 1.748337 21 1 0 -2.063716 -1.496080 1.675643 22 1 0 -1.257569 -1.529023 -0.617068 23 1 0 -2.524489 -0.366618 -0.605670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526392 0.000000 3 C 2.502418 1.529514 0.000000 4 C 2.993850 2.530883 1.534190 0.000000 5 C 2.524912 2.855948 2.580163 1.545643 0.000000 6 C 1.464483 2.532498 2.876779 2.582138 1.449662 7 C 2.535462 3.892023 4.290740 3.891548 2.520793 8 H 3.028852 4.338667 4.476639 4.115490 2.921448 9 H 2.677095 4.169014 4.876556 4.721373 3.427515 10 H 3.409173 4.617864 4.904873 4.187897 2.664358 11 H 2.862664 3.117376 3.178926 2.179311 1.117056 12 O 4.156529 4.738257 3.965926 3.475736 3.175658 13 H 4.884562 5.251219 4.242384 3.617657 3.589929 14 H 4.515059 5.169728 4.475790 4.248897 3.988631 15 H 3.429440 3.911372 3.461102 2.225967 1.089688 16 H 3.691356 2.989862 2.166599 1.090766 2.153543 17 H 3.799716 3.440996 2.165040 1.090102 2.143015 18 H 2.717795 2.147496 1.094429 2.164494 3.025850 19 H 3.455972 2.167332 1.090738 2.159413 3.483113 20 H 2.154687 1.093972 2.167219 2.772852 3.038827 21 H 2.145065 1.090309 2.174913 3.484129 3.915509 22 H 1.105122 2.187819 2.891544 3.575280 3.193529 23 H 1.097679 2.209375 3.481271 3.934644 3.276293 6 7 8 9 10 6 C 0.000000 7 C 1.463011 0.000000 8 H 2.039796 1.103105 0.000000 9 H 2.144250 1.087747 1.778092 0.000000 10 H 2.127362 1.091082 1.746901 1.807680 0.000000 11 H 1.930883 2.843020 3.552153 3.589382 2.746738 12 O 3.316357 3.504481 2.735548 4.396980 3.863550 13 H 4.037743 4.343835 3.640404 5.291829 4.579655 14 H 3.870871 3.917280 2.988163 4.656012 4.406590 15 H 2.110188 2.620784 2.797811 3.672933 2.443085 16 H 3.327458 4.626956 5.002714 5.425840 4.767751 17 H 3.234227 4.350593 4.325770 5.284483 4.588840 18 H 3.096219 4.334515 4.260931 4.912498 5.066280 19 H 3.929125 5.362937 5.563254 5.930855 5.935673 20 H 2.932163 4.270756 4.919243 4.520204 4.818352 21 H 3.431497 4.668143 5.041167 4.774441 5.501889 22 H 2.037806 2.731861 2.861487 2.765011 3.770038 23 H 2.084863 2.717879 3.424461 2.449937 3.541163 11 12 13 14 15 11 H 0.000000 12 O 4.247694 0.000000 13 H 4.645246 0.965117 0.000000 14 H 5.064224 0.965125 1.526283 0.000000 15 H 1.736403 2.788791 3.100486 3.690495 0.000000 16 H 2.278304 4.465862 4.505295 5.285001 2.773198 17 H 2.958701 2.967242 2.846995 3.765994 2.347142 18 H 3.864358 3.404747 3.701675 3.730032 3.724467 19 H 3.940219 4.828808 4.954945 5.323217 4.328740 20 H 2.907427 5.496424 5.962470 6.037163 4.125996 21 H 4.197010 5.420268 5.947459 5.703732 4.947116 22 H 3.768156 3.881683 4.684542 4.007225 3.927379 23 H 3.310497 5.074218 5.857492 5.392938 4.140382 16 17 18 19 20 16 H 0.000000 17 H 1.750738 0.000000 18 H 3.032981 2.366199 0.000000 19 H 2.365379 2.630637 1.754792 0.000000 20 H 2.841298 3.820425 3.059867 2.526824 0.000000 21 H 3.924921 4.290935 2.503454 2.492948 1.754818 22 H 4.442223 4.161013 2.670974 3.845673 3.071362 23 H 4.483646 4.812363 3.773139 4.336629 2.478761 21 22 23 21 H 0.000000 22 H 2.430531 0.000000 23 H 2.586964 1.719418 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0285802 1.5351274 1.1448581 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9551055514 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.78D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000122 0.000107 0.000045 Rot= 1.000000 -0.000034 0.000040 -0.000079 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8326668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1653 286. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1419 362. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -350.921387010 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.96856459D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000113367 0.000233469 0.000039814 2 6 0.000027835 -0.000137682 0.000026740 3 6 0.000104395 -0.000087160 -0.000157971 4 6 -0.000191626 0.000186952 0.000187528 5 6 -0.000391332 0.000482887 0.000293492 6 6 0.000059026 0.000100590 0.000120497 7 6 0.000794953 -0.000464697 0.000052206 8 1 0.000148860 0.000189222 0.000121832 9 1 0.000229248 -0.000189323 -0.000006924 10 1 -0.000121064 -0.000044085 0.000011149 11 1 -0.000058016 0.000005751 0.000053073 12 8 -0.000343225 -0.000499212 -0.000673654 13 1 -0.000091172 0.000093818 -0.000145958 14 1 0.000053240 -0.000014340 0.000051152 15 1 -0.000044504 0.000074902 0.000039449 16 1 -0.000029406 -0.000005477 0.000032010 17 1 -0.000013488 0.000035546 0.000006499 18 1 0.000015242 0.000014678 -0.000043791 19 1 0.000022363 -0.000037987 -0.000018519 20 1 0.000000045 -0.000026433 0.000027262 21 1 0.000014138 -0.000022595 -0.000011570 22 1 -0.000070502 0.000030147 -0.000025615 23 1 -0.000001644 0.000081028 0.000021298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794953 RMS 0.000196823 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001377( 1) 3 C 2 -0.000264( 2) 1 -0.004289( 23) 4 C 3 -0.000135( 3) 2 -0.001276( 24) 1 -0.006781( 44) 0 5 C 4 0.001137( 4) 3 -0.001751( 25) 2 -0.003053( 45) 0 6 C 1 -0.000136( 5) 2 -0.005657( 26) 3 -0.003178( 46) 0 7 C 6 -0.000271( 6) 1 0.001149( 27) 2 -0.003362( 47) 0 8 H 7 -0.000165( 7) 6 -0.000108( 28) 1 -0.000407( 48) 0 9 H 7 -0.000244( 8) 6 0.000138( 29) 1 -0.000300( 49) 0 10 H 7 -0.000108( 9) 6 0.000060( 30) 1 -0.000124( 50) 0 11 H 6 0.000039( 10) 1 -0.000159( 31) 2 -0.000005( 51) 0 12 O 5 0.000245( 11) 6 -0.004499( 32) 1 0.000915( 52) 0 13 H 12 -0.000163( 12) 5 0.000025( 33) 6 -0.000174( 53) 0 14 H 12 -0.000013( 13) 5 0.000068( 34) 6 -0.000105( 54) 0 15 H 5 0.000005( 14) 6 0.000024( 35) 1 0.000173( 55) 0 16 H 4 0.000018( 15) 3 -0.000083( 36) 2 0.000001( 56) 0 17 H 4 -0.000017( 16) 3 0.000057( 37) 2 -0.000041( 57) 0 18 H 3 0.000007( 17) 2 -0.000009( 38) 1 0.000093( 58) 0 19 H 3 -0.000019( 18) 2 0.000046( 39) 1 0.000073( 59) 0 20 H 2 -0.000012( 19) 1 0.000069( 40) 6 0.000027( 60) 0 21 H 2 0.000007( 20) 1 -0.000030( 41) 6 0.000047( 61) 0 22 H 1 -0.000039( 21) 2 0.000087( 42) 3 0.000110( 62) 0 23 H 1 0.000005( 22) 2 -0.000051( 43) 3 0.000153( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006781116 RMS 0.001584811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.78D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.52D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 5.71D-09 Maximum DWI energy std dev = 0.000000021 at pt 49 Maximum DWI gradient std dev = 0.079024087 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 5.24563 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532206 -0.552224 -0.176064 2 6 0 -1.523260 -0.607793 1.349264 3 6 0 -0.082339 -0.618295 1.862258 4 6 0 0.665049 0.658865 1.457415 5 6 0 0.282066 1.188214 0.056404 6 6 0 -0.589192 0.389446 -0.783115 7 6 0 -0.552168 0.553845 -2.236239 8 1 0 0.280987 -0.090559 -2.564039 9 1 0 -1.461182 0.225882 -2.735423 10 1 0 -0.267644 1.567011 -2.524759 11 1 0 -0.410509 2.056137 0.177072 12 8 0 2.506227 -0.744077 -1.139841 13 1 0 3.327739 -0.570222 -0.664066 14 1 0 2.641677 -1.607819 -1.548606 15 1 0 1.118223 1.599127 -0.508720 16 1 0 0.478098 1.449480 2.185235 17 1 0 1.740091 0.478257 1.457597 18 1 0 0.430782 -1.492887 1.450462 19 1 0 -0.064147 -0.723169 2.947788 20 1 0 -2.062240 0.255769 1.749930 21 1 0 -2.062914 -1.497431 1.674979 22 1 0 -1.261553 -1.527828 -0.618851 23 1 0 -2.524869 -0.361877 -0.604590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526366 0.000000 3 C 2.502245 1.529551 0.000000 4 C 2.993813 2.530774 1.534152 0.000000 5 C 2.524826 2.855929 2.580189 1.545872 0.000000 6 C 1.464421 2.532589 2.875837 2.581798 1.449797 7 C 2.535387 3.892076 4.288628 3.890467 2.520830 8 H 3.033682 4.340136 4.472428 4.108678 2.915816 9 H 2.675970 4.169357 4.873655 4.721041 3.429183 10 H 3.406852 4.616752 4.904673 4.189553 2.666096 11 H 2.861199 3.115891 3.178070 2.179099 1.116920 12 O 4.156274 4.738247 3.965992 3.479069 3.179881 13 H 4.884418 5.252343 4.244203 3.619566 3.589889 14 H 4.518788 5.171499 4.475870 4.252185 3.995200 15 H 3.429831 3.911526 3.461191 2.226016 1.089666 16 H 3.691052 2.989423 2.166586 1.090754 2.153743 17 H 3.799824 3.441032 2.165047 1.090108 2.143180 18 H 2.717306 2.147536 1.094432 2.164478 3.025528 19 H 3.455845 2.167395 1.090736 2.159388 3.483296 20 H 2.154818 1.093971 2.167167 2.772391 3.038627 21 H 2.145094 1.090308 2.175001 3.484067 3.915534 22 H 1.105041 2.188249 2.893734 3.578310 3.196187 23 H 1.097838 2.209354 3.480954 3.933111 3.273924 6 7 8 9 10 6 C 0.000000 7 C 1.462863 0.000000 8 H 2.039438 1.103112 0.000000 9 H 2.144441 1.087681 1.778949 0.000000 10 H 2.126823 1.091193 1.746447 1.807634 0.000000 11 H 1.931773 2.846230 3.549671 3.596718 2.749463 12 O 3.315681 3.498638 2.721602 4.384864 3.866973 13 H 4.034537 4.334621 3.622523 5.278074 4.577851 14 H 3.874733 3.917432 2.984299 4.648058 4.415491 15 H 2.110423 2.620524 2.789326 3.673873 2.446645 16 H 3.327744 4.627423 4.996616 5.428708 4.770114 17 H 3.233301 4.347941 4.315796 5.281407 4.590811 18 H 3.093928 4.329788 4.255018 4.904623 5.064894 19 H 3.928514 5.361256 5.558736 5.928852 5.935916 20 H 2.933267 4.273021 4.921482 4.525545 4.817976 21 H 3.431383 4.667731 5.044049 4.773210 5.500145 22 H 2.038379 2.729932 2.868610 2.755944 3.768072 23 H 2.084035 2.718892 3.433057 2.453027 3.535919 11 12 13 14 15 11 H 0.000000 12 O 4.252388 0.000000 13 H 4.645404 0.965127 0.000000 14 H 5.071329 0.965135 1.526335 0.000000 15 H 1.736718 2.795617 3.100351 3.699565 0.000000 16 H 2.278239 4.470026 4.507568 5.288641 2.773003 17 H 2.958806 2.971153 2.849805 3.768531 2.347227 18 H 3.863271 3.402625 3.703364 3.727690 3.724449 19 H 3.939718 4.828661 4.957194 5.321808 4.328799 20 H 2.905757 5.497395 5.963347 6.039879 4.125706 21 H 4.195475 5.419207 5.948949 5.704109 4.947407 22 H 3.768630 3.883537 4.688353 4.013234 3.931069 23 H 3.305800 5.073903 5.856618 5.397845 4.138460 16 17 18 19 20 16 H 0.000000 17 H 1.750816 0.000000 18 H 3.033093 2.366379 0.000000 19 H 2.365570 2.630469 1.754823 0.000000 20 H 2.840378 3.820036 3.059842 2.526966 0.000000 21 H 3.924459 4.291089 2.503786 2.492908 1.754801 22 H 4.444507 4.164838 2.673438 3.847359 3.071391 23 H 4.481289 4.811271 3.773366 4.336482 2.477757 21 22 23 21 H 0.000000 22 H 2.429972 0.000000 23 H 2.588305 1.719189 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0302802 1.5337219 1.1453686 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9613742679 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.80D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000118 0.000106 0.000049 Rot= 1.000000 -0.000032 0.000040 -0.000077 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8346672. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 844. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1654 212. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 844. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1616 269. Error on total polarization charges = 0.01039 SCF Done: E(RB3LYP) = -350.921432160 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.97506871D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.51D-01 1.41D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 6.58D-03 1.37D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 7.82D-05 1.33D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.34D-07 5.61D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.12D-10 1.39D-06. 35 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.89D-13 6.84D-08. 5 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.73D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 370 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100974 0.000224625 0.000035188 2 6 0.000026465 -0.000131276 0.000022872 3 6 0.000099090 -0.000083556 -0.000151537 4 6 -0.000186345 0.000181874 0.000187589 5 6 -0.000389966 0.000479714 0.000295757 6 6 0.000071355 0.000095499 0.000118728 7 6 0.000799977 -0.000461688 0.000058499 8 1 0.000145776 0.000177162 0.000116918 9 1 0.000221108 -0.000182101 -0.000006535 10 1 -0.000111687 -0.000043569 0.000008937 11 1 -0.000058463 0.000003809 0.000053062 12 8 -0.000360965 -0.000484752 -0.000673950 13 1 -0.000098752 0.000093044 -0.000153983 14 1 0.000048317 -0.000011130 0.000060744 15 1 -0.000045113 0.000075502 0.000040191 16 1 -0.000027718 -0.000005553 0.000031890 17 1 -0.000013219 0.000034062 0.000005711 18 1 0.000014612 0.000014372 -0.000042192 19 1 0.000021223 -0.000036776 -0.000017817 20 1 -0.000000044 -0.000025234 0.000025839 21 1 0.000013403 -0.000021569 -0.000011602 22 1 -0.000067968 0.000028823 -0.000024422 23 1 -0.000000111 0.000078718 0.000020114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799977 RMS 0.000195828 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001388( 1) 3 C 2 -0.000276( 2) 1 -0.004339( 23) 4 C 3 -0.000138( 3) 2 -0.001314( 24) 1 -0.006832( 44) 0 5 C 4 0.001151( 4) 3 -0.001775( 25) 2 -0.003044( 45) 0 6 C 1 -0.000139( 5) 2 -0.005707( 26) 3 -0.003175( 46) 0 7 C 6 -0.000270( 6) 1 0.001150( 27) 2 -0.003349( 47) 0 8 H 7 -0.000153( 7) 6 -0.000108( 28) 1 -0.000393( 48) 0 9 H 7 -0.000235( 8) 6 0.000133( 29) 1 -0.000288( 49) 0 10 H 7 -0.000101( 9) 6 0.000059( 30) 1 -0.000111( 50) 0 11 H 6 0.000037( 10) 1 -0.000161( 31) 2 -0.000005( 51) 0 12 O 5 0.000213( 11) 6 -0.004572( 32) 1 0.000929( 52) 0 13 H 12 -0.000174( 12) 5 0.000030( 33) 6 -0.000174( 53) 0 14 H 12 -0.000017( 13) 5 0.000054( 34) 6 -0.000116( 54) 0 15 H 5 0.000005( 14) 6 0.000024( 35) 1 0.000175( 55) 0 16 H 4 0.000018( 15) 3 -0.000080( 36) 2 0.000003( 56) 0 17 H 4 -0.000016( 16) 3 0.000055( 37) 2 -0.000039( 57) 0 18 H 3 0.000007( 17) 2 -0.000009( 38) 1 0.000090( 58) 0 19 H 3 -0.000018( 18) 2 0.000043( 39) 1 0.000071( 59) 0 20 H 2 -0.000012( 19) 1 0.000065( 40) 6 0.000026( 60) 0 21 H 2 0.000007( 20) 1 -0.000030( 41) 6 0.000044( 61) 0 22 H 1 -0.000038( 21) 2 0.000083( 42) 3 0.000106( 62) 0 23 H 1 0.000004( 22) 2 -0.000048( 43) 3 0.000150( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006831951 RMS 0.001596944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.89D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.59D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 5.21D-09 Maximum DWI energy std dev = 0.000000007 at pt 13 Maximum DWI gradient std dev = 0.056984102 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 5.31655 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532653 -0.551095 -0.175872 2 6 0 -1.523129 -0.608426 1.349363 3 6 0 -0.081872 -0.618691 1.861526 4 6 0 0.664131 0.659757 1.458334 5 6 0 0.280146 1.190556 0.057889 6 6 0 -0.588799 0.389926 -0.782481 7 6 0 -0.548292 0.551680 -2.235658 8 1 0 0.293593 -0.083605 -2.558714 9 1 0 -1.451926 0.213805 -2.737752 10 1 0 -0.273212 1.567412 -2.524604 11 1 0 -0.414239 2.056608 0.180257 12 8 0 2.504542 -0.745776 -1.142451 13 1 0 3.326364 -0.563330 -0.670533 14 1 0 2.644490 -1.611141 -1.546188 15 1 0 1.115684 1.603757 -0.506430 16 1 0 0.476489 1.449215 2.187209 17 1 0 1.739361 0.480238 1.457901 18 1 0 0.431703 -1.492168 1.447932 19 1 0 -0.062932 -0.725337 2.946867 20 1 0 -2.062286 0.254367 1.751443 21 1 0 -2.062154 -1.498722 1.674311 22 1 0 -1.265388 -1.526667 -0.620553 23 1 0 -2.525159 -0.357253 -0.603588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526342 0.000000 3 C 2.502065 1.529588 0.000000 4 C 2.993770 2.530666 1.534116 0.000000 5 C 2.524725 2.855879 2.580220 1.546104 0.000000 6 C 1.464362 2.532674 2.874901 2.581452 1.449929 7 C 2.535310 3.892111 4.286517 3.889373 2.520878 8 H 3.038364 4.341541 4.468312 4.102019 2.910375 9 H 2.674849 4.169609 4.870673 4.720563 3.430704 10 H 3.404527 4.615646 4.904467 4.191211 2.667864 11 H 2.859684 3.114298 3.177162 2.178889 1.116776 12 O 4.155854 4.738158 3.966051 3.482344 3.184044 13 H 4.884146 5.253532 4.246229 3.621533 3.589730 14 H 4.522166 5.172882 4.475547 4.255108 4.001586 15 H 3.430211 3.911656 3.461304 2.226058 1.089640 16 H 3.690806 2.989038 2.166580 1.090739 2.153940 17 H 3.799861 3.441049 2.165051 1.090114 2.143338 18 H 2.716809 2.147576 1.094432 2.164465 3.025260 19 H 3.455711 2.167455 1.090732 2.159360 3.483467 20 H 2.154954 1.093970 2.167115 2.771932 3.038349 21 H 2.145122 1.090306 2.175092 3.484008 3.915535 22 H 1.104949 2.188645 2.895833 3.581238 3.198791 23 H 1.097991 2.209337 3.480631 3.931591 3.271544 6 7 8 9 10 6 C 0.000000 7 C 1.462713 0.000000 8 H 2.039081 1.103051 0.000000 9 H 2.144550 1.087573 1.779703 0.000000 10 H 2.126279 1.091270 1.745934 1.807498 0.000000 11 H 1.932657 2.849460 3.547323 3.603817 2.752358 12 O 3.314838 3.492604 2.707872 4.372576 3.870026 13 H 4.031095 4.325022 3.604589 5.263971 4.575433 14 H 3.878359 3.917527 2.980821 4.640138 4.424193 15 H 2.110652 2.620288 2.781168 3.674696 2.450180 16 H 3.328061 4.627903 4.990668 5.431415 4.772547 17 H 3.232305 4.345209 4.305969 5.278145 4.592685 18 H 3.091673 4.325105 4.249275 4.896770 5.063495 19 H 3.927898 5.359562 5.554309 5.926735 5.936153 20 H 2.934333 4.275225 4.923601 4.530680 4.817619 21 H 3.431267 4.667311 5.046841 4.771942 5.498398 22 H 2.038951 2.728061 2.875642 2.747102 3.766052 23 H 2.083211 2.719892 3.441331 2.456133 3.530708 11 12 13 14 15 11 H 0.000000 12 O 4.257017 0.000000 13 H 4.645431 0.965082 0.000000 14 H 5.078269 0.965114 1.526312 0.000000 15 H 1.737032 2.802455 3.100048 3.708626 0.000000 16 H 2.278196 4.474105 4.509857 5.291904 2.772749 17 H 2.958938 2.974969 2.852691 3.770633 2.347310 18 H 3.862179 3.400566 3.705360 3.724961 3.724528 19 H 3.939133 4.828546 4.959754 5.319993 4.328865 20 H 2.903921 5.498257 5.964239 6.042204 4.125329 21 H 4.193828 5.418099 5.950578 5.704100 4.947693 22 H 3.769033 3.885169 4.691982 4.018841 3.934728 23 H 3.301079 5.073383 5.855533 5.402407 4.136513 16 17 18 19 20 16 H 0.000000 17 H 1.750900 0.000000 18 H 3.033194 2.366528 0.000000 19 H 2.365742 2.630341 1.754850 0.000000 20 H 2.839531 3.819648 3.059818 2.527108 0.000000 21 H 3.924043 4.291228 2.504120 2.492872 1.754785 22 H 4.446745 4.168472 2.675806 3.848963 3.071399 23 H 4.479037 4.810121 3.773566 4.336333 2.476793 21 22 23 21 H 0.000000 22 H 2.429407 0.000000 23 H 2.589624 1.718965 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0320689 1.5323380 1.1459149 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9714017169 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.82D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000112 0.000105 0.000051 Rot= 1.000000 -0.000029 0.000040 -0.000076 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8346672. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 281. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1654 212. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 281. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1291 554. Error on total polarization charges = 0.01039 SCF Done: E(RB3LYP) = -350.921476666 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.98093926D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000085736 0.000217420 0.000033512 2 6 0.000025027 -0.000123518 0.000018508 3 6 0.000091860 -0.000077903 -0.000143095 4 6 -0.000180592 0.000176461 0.000185162 5 6 -0.000385125 0.000470858 0.000298147 6 6 0.000083818 0.000091168 0.000121620 7 6 0.000792123 -0.000445438 0.000087366 8 1 0.000172185 0.000140426 0.000101232 9 1 0.000186792 -0.000186027 -0.000021359 10 1 -0.000096391 -0.000020859 0.000005338 11 1 -0.000061752 0.000005033 0.000053691 12 8 -0.000423360 -0.000456616 -0.000686781 13 1 -0.000060024 0.000106000 -0.000133292 14 1 0.000043914 -0.000035557 0.000054878 15 1 -0.000044338 0.000077891 0.000039945 16 1 -0.000026240 -0.000005066 0.000032634 17 1 -0.000012578 0.000032810 0.000004867 18 1 0.000014674 0.000013172 -0.000041362 19 1 0.000020067 -0.000035878 -0.000016190 20 1 -0.000000508 -0.000023704 0.000024697 21 1 0.000012633 -0.000020979 -0.000011427 22 1 -0.000064884 0.000023244 -0.000025955 23 1 -0.000001566 0.000077061 0.000017864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792123 RMS 0.000194195 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001397( 1) 3 C 2 -0.000286( 2) 1 -0.004384( 23) 4 C 3 -0.000134( 3) 2 -0.001348( 24) 1 -0.006848( 44) 0 5 C 4 0.001165( 4) 3 -0.001780( 25) 2 -0.003021( 45) 0 6 C 1 -0.000148( 5) 2 -0.005764( 26) 3 -0.003261( 46) 0 7 C 6 -0.000265( 6) 1 0.001154( 27) 2 -0.003390( 47) 0 8 H 7 -0.000107( 7) 6 -0.000117( 28) 1 -0.000416( 48) 0 9 H 7 -0.000199( 8) 6 0.000138( 29) 1 -0.000308( 49) 0 10 H 7 -0.000074( 9) 6 0.000050( 30) 1 -0.000115( 50) 0 11 H 6 0.000039( 10) 1 -0.000166( 31) 2 -0.000009( 51) 0 12 O 5 0.000182( 11) 6 -0.004601( 32) 1 0.000960( 52) 0 13 H 12 -0.000131( 12) 5 0.000017( 33) 6 -0.000199( 53) 0 14 H 12 0.000009( 13) 5 0.000057( 34) 6 -0.000118( 54) 0 15 H 5 0.000007( 14) 6 0.000025( 35) 1 0.000177( 55) 0 16 H 4 0.000018( 15) 3 -0.000079( 36) 2 0.000006( 56) 0 17 H 4 -0.000016( 16) 3 0.000053( 37) 2 -0.000036( 57) 0 18 H 3 0.000008( 17) 2 -0.000009( 38) 1 0.000088( 58) 0 19 H 3 -0.000017( 18) 2 0.000041( 39) 1 0.000069( 59) 0 20 H 2 -0.000010( 19) 1 0.000062( 40) 6 0.000025( 60) 0 21 H 2 0.000007( 20) 1 -0.000030( 41) 6 0.000043( 61) 0 22 H 1 -0.000031( 21) 2 0.000082( 42) 3 0.000104( 62) 0 23 H 1 0.000006( 22) 2 -0.000044( 43) 3 0.000146( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006847957 RMS 0.001609047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.62D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.42D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 4.18D-09 Maximum DWI energy std dev = 0.000000011 at pt 51 Maximum DWI gradient std dev = 0.039720844 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 5.38746 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533049 -0.550000 -0.175700 2 6 0 -1.523003 -0.609035 1.349445 3 6 0 -0.081424 -0.619071 1.860821 4 6 0 0.663229 0.660639 1.459266 5 6 0 0.278210 1.192911 0.059410 6 6 0 -0.588342 0.390383 -0.781846 7 6 0 -0.544337 0.549497 -2.235071 8 1 0 0.305955 -0.077056 -2.553435 9 1 0 -1.442743 0.202051 -2.740026 10 1 0 -0.278316 1.567666 -2.524485 11 1 0 -0.418109 2.056996 0.183512 12 8 0 2.502746 -0.747439 -1.145105 13 1 0 3.324983 -0.556225 -0.677289 14 1 0 2.647040 -1.614653 -1.543386 15 1 0 1.113085 1.608540 -0.504065 16 1 0 0.474956 1.448945 2.189207 17 1 0 1.738641 0.482168 1.458167 18 1 0 0.432601 -1.491448 1.445456 19 1 0 -0.061764 -0.727472 2.945975 20 1 0 -2.062339 0.253007 1.752894 21 1 0 -2.061421 -1.499974 1.673638 22 1 0 -1.269172 -1.525555 -0.622230 23 1 0 -2.525384 -0.352654 -0.602627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526320 0.000000 3 C 2.501880 1.529626 0.000000 4 C 2.993726 2.530562 1.534084 0.000000 5 C 2.524613 2.855796 2.580252 1.546334 0.000000 6 C 1.464310 2.532752 2.873962 2.581095 1.450060 7 C 2.535243 3.892139 4.284411 3.888277 2.520954 8 H 3.042899 4.342875 4.464247 4.095560 2.905261 9 H 2.673856 4.169901 4.867774 4.720114 3.432247 10 H 3.402301 4.614608 4.904233 4.192789 2.669584 11 H 2.858067 3.112542 3.176171 2.178682 1.116649 12 O 4.155283 4.737995 3.966108 3.485578 3.188162 13 H 4.883862 5.254847 4.248478 3.623612 3.589572 14 H 4.525173 5.173876 4.474855 4.257744 4.007833 15 H 3.430618 3.911790 3.461473 2.226108 1.089618 16 H 3.690616 2.988699 2.166584 1.090728 2.154136 17 H 3.799848 3.441056 2.165062 1.090120 2.143486 18 H 2.716294 2.147616 1.094437 2.164454 3.025020 19 H 3.455579 2.167523 1.090732 2.159345 3.483634 20 H 2.155096 1.093970 2.167070 2.771480 3.038005 21 H 2.145152 1.090306 2.175181 3.483953 3.915512 22 H 1.104866 2.189050 2.897930 3.584166 3.201418 23 H 1.098154 2.209318 3.480301 3.930066 3.269129 6 7 8 9 10 6 C 0.000000 7 C 1.462572 0.000000 8 H 2.038821 1.103141 0.000000 9 H 2.144746 1.087580 1.780635 0.000000 10 H 2.125771 1.091419 1.745658 1.807554 0.000000 11 H 1.933519 2.852724 3.545324 3.610785 2.755401 12 O 3.313823 3.486371 2.694197 4.360297 3.872559 13 H 4.027544 4.315199 3.586650 5.249865 4.572397 14 H 3.881727 3.917506 2.977428 4.632352 4.432541 15 H 2.110905 2.620115 2.773555 3.675593 2.453521 16 H 3.328411 4.628413 4.984967 5.434119 4.774978 17 H 3.231243 4.342411 4.296309 5.274893 4.594338 18 H 3.089416 4.320434 4.243545 4.889081 5.062017 19 H 3.927281 5.357869 5.549934 5.924670 5.936370 20 H 2.935379 4.277395 4.925670 4.535728 4.817368 21 H 3.431154 4.666892 5.049486 4.770753 5.496737 22 H 2.039564 2.726257 2.882485 2.738578 3.764091 23 H 2.082392 2.720900 3.449360 2.459326 3.525688 11 12 13 14 15 11 H 0.000000 12 O 4.261628 0.000000 13 H 4.645497 0.965136 0.000000 14 H 5.085108 0.965147 1.526435 0.000000 15 H 1.737363 2.809400 3.099792 3.717819 0.000000 16 H 2.278181 4.478133 4.512224 5.294887 2.772435 17 H 2.959121 2.978728 2.855682 3.772423 2.347422 18 H 3.861045 3.398538 3.707637 3.721841 3.724731 19 H 3.938457 4.828462 4.962602 5.317807 4.328972 20 H 2.901866 5.499027 5.965223 6.044159 4.124882 21 H 4.192015 5.416940 5.952384 5.703683 4.948004 22 H 3.769376 3.886673 4.695625 4.024075 3.938484 23 H 3.296215 5.072695 5.854384 5.406629 4.134544 16 17 18 19 20 16 H 0.000000 17 H 1.750992 0.000000 18 H 3.033294 2.366657 0.000000 19 H 2.365915 2.630258 1.754882 0.000000 20 H 2.838750 3.819270 3.059798 2.527268 0.000000 21 H 3.923665 4.291362 2.504453 2.492836 1.754773 22 H 4.449024 4.172043 2.678156 3.850566 3.071418 23 H 4.476845 4.808920 3.773748 4.336184 2.475826 21 22 23 21 H 0.000000 22 H 2.428852 0.000000 23 H 2.590944 1.718764 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0339322 1.5309604 1.1464912 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9811598001 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.84D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000109 0.000103 0.000054 Rot= 1.000000 -0.000027 0.000041 -0.000073 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8346672. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 1375 262. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1147 844. Error on total polarization charges = 0.01038 SCF Done: E(RB3LYP) = -350.921520394 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.98582799D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000075640 0.000202621 0.000025894 2 6 0.000023156 -0.000116605 0.000015191 3 6 0.000086800 -0.000073410 -0.000134949 4 6 -0.000173727 0.000170876 0.000184897 5 6 -0.000385413 0.000468851 0.000297980 6 6 0.000093487 0.000082804 0.000114152 7 6 0.000806636 -0.000454132 0.000063109 8 1 0.000129790 0.000158053 0.000109222 9 1 0.000213598 -0.000163843 -0.000002699 10 1 -0.000094549 -0.000047547 0.000006383 11 1 -0.000060265 0.000001069 0.000053436 12 8 -0.000399664 -0.000452472 -0.000673023 13 1 -0.000103038 0.000093520 -0.000163196 14 1 0.000038547 -0.000010825 0.000074199 15 1 -0.000046325 0.000077444 0.000041475 16 1 -0.000024257 -0.000005646 0.000031732 17 1 -0.000012717 0.000031255 0.000004009 18 1 0.000013473 0.000013922 -0.000038841 19 1 0.000018908 -0.000034198 -0.000016404 20 1 -0.000000271 -0.000023065 0.000023014 21 1 0.000012021 -0.000019559 -0.000011537 22 1 -0.000063428 0.000026255 -0.000022365 23 1 0.000002876 0.000074630 0.000018321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806636 RMS 0.000193250 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001402( 1) 3 C 2 -0.000294( 2) 1 -0.004411( 23) 4 C 3 -0.000142( 3) 2 -0.001374( 24) 1 -0.006908( 44) 0 5 C 4 0.001173( 4) 3 -0.001811( 25) 2 -0.003016( 45) 0 6 C 1 -0.000147( 5) 2 -0.005779( 26) 3 -0.003141( 46) 0 7 C 6 -0.000268( 6) 1 0.001153( 27) 2 -0.003285( 47) 0 8 H 7 -0.000139( 7) 6 -0.000105( 28) 1 -0.000351( 48) 0 9 H 7 -0.000227( 8) 6 0.000123( 29) 1 -0.000255( 49) 0 10 H 7 -0.000093( 9) 6 0.000056( 30) 1 -0.000080( 50) 0 11 H 6 0.000035( 10) 1 -0.000167( 31) 2 -0.000006( 51) 0 12 O 5 0.000153( 11) 6 -0.004678( 32) 1 0.000961( 52) 0 13 H 12 -0.000182( 12) 5 0.000039( 33) 6 -0.000179( 53) 0 14 H 12 -0.000018( 13) 5 0.000030( 34) 6 -0.000132( 54) 0 15 H 5 0.000005( 14) 6 0.000025( 35) 1 0.000179( 55) 0 16 H 4 0.000017( 15) 3 -0.000075( 36) 2 0.000008( 56) 0 17 H 4 -0.000016( 16) 3 0.000051( 37) 2 -0.000033( 57) 0 18 H 3 0.000006( 17) 2 -0.000008( 38) 1 0.000084( 58) 0 19 H 3 -0.000017( 18) 2 0.000039( 39) 1 0.000066( 59) 0 20 H 2 -0.000011( 19) 1 0.000058( 40) 6 0.000024( 60) 0 21 H 2 0.000006( 20) 1 -0.000029( 41) 6 0.000040( 61) 0 22 H 1 -0.000035( 21) 2 0.000076( 42) 3 0.000100( 62) 0 23 H 1 0.000001( 22) 2 -0.000042( 43) 3 0.000143( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006907828 RMS 0.001612035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.73D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.49D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 5.35D-09 Maximum DWI energy std dev = 0.000000012 at pt 35 Maximum DWI gradient std dev = 0.079139476 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 5.45838 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533391 -0.548941 -0.175548 2 6 0 -1.522880 -0.609623 1.349510 3 6 0 -0.080997 -0.619432 1.860144 4 6 0 0.662341 0.661513 1.460210 5 6 0 0.276241 1.195281 0.060966 6 6 0 -0.587820 0.390812 -0.781216 7 6 0 -0.540285 0.547290 -2.234471 8 1 0 0.317880 -0.070805 -2.548217 9 1 0 -1.433521 0.190728 -2.742126 10 1 0 -0.282980 1.567645 -2.524449 11 1 0 -0.422118 2.057295 0.186836 12 8 0 2.500852 -0.749067 -1.147804 13 1 0 3.323495 -0.548997 -0.684402 14 1 0 2.649336 -1.618262 -1.540212 15 1 0 1.110403 1.613465 -0.501624 16 1 0 0.473507 1.448668 2.191227 17 1 0 1.737923 0.484045 1.458378 18 1 0 0.433476 -1.490723 1.443050 19 1 0 -0.060645 -0.729557 2.945109 20 1 0 -2.062396 0.251686 1.754281 21 1 0 -2.060713 -1.501186 1.672955 22 1 0 -1.272902 -1.524479 -0.623859 23 1 0 -2.525527 -0.348078 -0.601706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526302 0.000000 3 C 2.501692 1.529664 0.000000 4 C 2.993684 2.530460 1.534053 0.000000 5 C 2.524483 2.855671 2.580280 1.546565 0.000000 6 C 1.464266 2.532825 2.873020 2.580730 1.450186 7 C 2.535182 3.892154 4.282297 3.887161 2.521039 8 H 3.047191 4.344076 4.460240 4.089306 2.900438 9 H 2.672902 4.170136 4.864830 4.719523 3.433618 10 H 3.400118 4.613612 4.903954 4.194307 2.671283 11 H 2.856347 3.110617 3.175090 2.178472 1.116520 12 O 4.154570 4.737768 3.966170 3.488782 3.192258 13 H 4.883470 5.256218 4.250910 3.625802 3.589406 14 H 4.527799 5.174479 4.473790 4.260053 4.013898 15 H 3.431031 3.911905 3.461678 2.226155 1.089593 16 H 3.690489 2.988412 2.166594 1.090715 2.154329 17 H 3.799773 3.441046 2.165075 1.090127 2.143626 18 H 2.715765 2.147653 1.094439 2.164438 3.024814 19 H 3.455446 2.167591 1.090729 2.159330 3.483787 20 H 2.155247 1.093970 2.167026 2.771034 3.037583 21 H 2.145181 1.090305 2.175271 3.483898 3.915456 22 H 1.104768 2.189438 2.900004 3.587069 3.204048 23 H 1.098312 2.209288 3.479952 3.928520 3.266649 6 7 8 9 10 6 C 0.000000 7 C 1.462429 0.000000 8 H 2.038548 1.103143 0.000000 9 H 2.144857 1.087529 1.781405 0.000000 10 H 2.125259 1.091521 1.745313 1.807492 0.000000 11 H 1.934359 2.856013 3.543575 3.617433 2.758656 12 O 3.312644 3.479929 2.680777 4.347915 3.874536 13 H 4.023804 4.305038 3.568780 5.235515 4.568655 14 H 3.884795 3.917307 2.974287 4.624582 4.440406 15 H 2.111164 2.619973 2.766478 3.676354 2.456713 16 H 3.328797 4.628938 4.979493 5.436648 4.777451 17 H 3.230101 4.339513 4.286862 5.271463 4.595776 18 H 3.087164 4.315770 4.237894 4.881460 5.060433 19 H 3.926657 5.356159 5.545616 5.922529 5.936551 20 H 2.936405 4.279527 4.927596 4.540581 4.817219 21 H 3.431038 4.666469 5.051929 4.769579 5.495112 22 H 2.040205 2.724523 2.889101 2.730345 3.762103 23 H 2.081560 2.721910 3.456986 2.462557 3.520789 11 12 13 14 15 11 H 0.000000 12 O 4.266227 0.000000 13 H 4.645582 0.965147 0.000000 14 H 5.091782 0.965158 1.526508 0.000000 15 H 1.737695 2.816462 3.099585 3.727069 0.000000 16 H 2.278191 4.482109 4.514681 5.297540 2.772047 17 H 2.959344 2.982417 2.858798 3.773846 2.347548 18 H 3.859864 3.396561 3.710137 3.718354 3.725047 19 H 3.937674 4.828414 4.965718 5.315251 4.329096 20 H 2.899590 5.499713 5.966246 6.045727 4.124343 21 H 4.190027 5.415740 5.954283 5.702869 4.948315 22 H 3.769637 3.888059 4.699159 4.028952 3.942306 23 H 3.291193 5.071835 5.853056 5.410487 4.132512 16 17 18 19 20 16 H 0.000000 17 H 1.751089 0.000000 18 H 3.033380 2.366755 0.000000 19 H 2.366077 2.630218 1.754910 0.000000 20 H 2.838044 3.818898 3.059777 2.527433 0.000000 21 H 3.923329 4.291483 2.504784 2.492801 1.754759 22 H 4.451321 4.175518 2.680481 3.852143 3.071419 23 H 4.474704 4.807638 3.773905 4.336020 2.474850 21 22 23 21 H 0.000000 22 H 2.428280 0.000000 23 H 2.592256 1.718568 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0358898 1.5295921 1.1471013 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9943969776 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.86D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000104 0.000103 0.000057 Rot= 1.000000 -0.000025 0.000040 -0.000070 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8396787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1669. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1125 966. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1669. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1665 224. Error on total polarization charges = 0.01038 SCF Done: E(RB3LYP) = -350.921563367 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.98956738D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000064231 0.000191480 0.000021015 2 6 0.000022091 -0.000110066 0.000011626 3 6 0.000081125 -0.000068253 -0.000126563 4 6 -0.000167227 0.000165591 0.000183308 5 6 -0.000383688 0.000462486 0.000298389 6 6 0.000103618 0.000076909 0.000111845 7 6 0.000802442 -0.000446336 0.000069167 8 1 0.000128162 0.000145585 0.000104185 9 1 0.000203578 -0.000155508 -0.000003065 10 1 -0.000083818 -0.000045969 0.000004510 11 1 -0.000060273 -0.000001238 0.000052783 12 8 -0.000409405 -0.000439673 -0.000669106 13 1 -0.000110306 0.000091058 -0.000170819 14 1 0.000034056 -0.000004982 0.000082588 15 1 -0.000046998 0.000077548 0.000042124 16 1 -0.000022183 -0.000005553 0.000031208 17 1 -0.000012348 0.000029537 0.000003065 18 1 0.000012775 0.000013543 -0.000036671 19 1 0.000017549 -0.000032464 -0.000015421 20 1 -0.000000424 -0.000021693 0.000021354 21 1 0.000011268 -0.000018374 -0.000011323 22 1 -0.000060543 0.000024595 -0.000021089 23 1 0.000004781 0.000071778 0.000016890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802442 RMS 0.000191141 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001402( 1) 3 C 2 -0.000300( 2) 1 -0.004425( 23) 4 C 3 -0.000145( 3) 2 -0.001396( 24) 1 -0.006928( 44) 0 5 C 4 0.001178( 4) 3 -0.001826( 25) 2 -0.002996( 45) 0 6 C 1 -0.000148( 5) 2 -0.005797( 26) 3 -0.003132( 46) 0 7 C 6 -0.000266( 6) 1 0.001153( 27) 2 -0.003247( 47) 0 8 H 7 -0.000127( 7) 6 -0.000106( 28) 1 -0.000339( 48) 0 9 H 7 -0.000216( 8) 6 0.000119( 29) 1 -0.000242( 49) 0 10 H 7 -0.000085( 9) 6 0.000053( 30) 1 -0.000066( 50) 0 11 H 6 0.000033( 10) 1 -0.000169( 31) 2 -0.000006( 51) 0 12 O 5 0.000127( 11) 6 -0.004715( 32) 1 0.000971( 52) 0 13 H 12 -0.000192( 12) 5 0.000046( 33) 6 -0.000177( 53) 0 14 H 12 -0.000025( 13) 5 0.000016( 34) 6 -0.000140( 54) 0 15 H 5 0.000004( 14) 6 0.000026( 35) 1 0.000181( 55) 0 16 H 4 0.000016( 15) 3 -0.000072( 36) 2 0.000010( 56) 0 17 H 4 -0.000015( 16) 3 0.000049( 37) 2 -0.000030( 57) 0 18 H 3 0.000005( 17) 2 -0.000007( 38) 1 0.000079( 58) 0 19 H 3 -0.000016( 18) 2 0.000036( 39) 1 0.000062( 59) 0 20 H 2 -0.000010( 19) 1 0.000054( 40) 6 0.000023( 60) 0 21 H 2 0.000005( 20) 1 -0.000029( 41) 6 0.000038( 61) 0 22 H 1 -0.000033( 21) 2 0.000072( 42) 3 0.000095( 62) 0 23 H 1 -0.000000( 22) 2 -0.000037( 43) 3 0.000138( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006927505 RMS 0.001615213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.65D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.43D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 4.82D-09 Maximum DWI energy std dev = 0.000000017 at pt 39 Maximum DWI gradient std dev = 0.079231231 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 5.52929 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533676 -0.547928 -0.175420 2 6 0 -1.522762 -0.610185 1.349557 3 6 0 -0.080592 -0.619772 1.859501 4 6 0 0.661470 0.662374 1.461161 5 6 0 0.274246 1.197659 0.062554 6 6 0 -0.587242 0.391217 -0.780588 7 6 0 -0.536161 0.545077 -2.233860 8 1 0 0.329483 -0.064847 -2.543040 9 1 0 -1.424319 0.179789 -2.744113 10 1 0 -0.287216 1.567430 -2.524466 11 1 0 -0.426247 2.057511 0.190214 12 8 0 2.498860 -0.750665 -1.150542 13 1 0 3.321936 -0.541599 -0.691878 14 1 0 2.651418 -1.621975 -1.536674 15 1 0 1.107653 1.618511 -0.499115 16 1 0 0.472154 1.448389 2.193260 17 1 0 1.737214 0.485856 1.458531 18 1 0 0.434323 -1.490001 1.440733 19 1 0 -0.059588 -0.731577 2.944279 20 1 0 -2.062460 0.250416 1.755590 21 1 0 -2.060037 -1.502348 1.672270 22 1 0 -1.276520 -1.523452 -0.625428 23 1 0 -2.525585 -0.343592 -0.600852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526286 0.000000 3 C 2.501503 1.529702 0.000000 4 C 2.993642 2.530362 1.534023 0.000000 5 C 2.524338 2.855506 2.580307 1.546795 0.000000 6 C 1.464227 2.532889 2.872084 2.580358 1.450309 7 C 2.535127 3.892157 4.280189 3.886034 2.521138 8 H 3.051287 4.345172 4.456285 4.083221 2.895875 9 H 2.672025 4.170358 4.861909 4.718870 3.434903 10 H 3.398002 4.612661 4.903643 4.195754 2.672946 11 H 2.854540 3.108540 3.173931 2.178266 1.116393 12 O 4.153710 4.737476 3.966241 3.491944 3.196322 13 H 4.883004 5.257686 4.253568 3.628114 3.589234 14 H 4.530077 5.174730 4.472393 4.262061 4.019803 15 H 3.431451 3.912002 3.461922 2.226199 1.089567 16 H 3.690431 2.988185 2.166613 1.090701 2.154517 17 H 3.799634 3.441021 2.165088 1.090133 2.143757 18 H 2.715229 2.147690 1.094442 2.164423 3.024652 19 H 3.455312 2.167660 1.090726 2.159320 3.483925 20 H 2.155404 1.093970 2.166985 2.770594 3.037077 21 H 2.145211 1.090304 2.175362 3.483847 3.915367 22 H 1.104664 2.189808 2.902026 3.589916 3.206656 23 H 1.098467 2.209258 3.479598 3.926982 3.264141 6 7 8 9 10 6 C 0.000000 7 C 1.462286 0.000000 8 H 2.038288 1.103150 0.000000 9 H 2.144954 1.087483 1.782161 0.000000 10 H 2.124759 1.091619 1.744991 1.807429 0.000000 11 H 1.935177 2.859313 3.542063 3.623846 2.762063 12 O 3.311312 3.473309 2.667507 4.335499 3.876010 13 H 4.019911 4.294588 3.550897 5.221016 4.564248 14 H 3.887613 3.916995 2.971331 4.616915 4.447877 15 H 2.111433 2.619871 2.759869 3.677067 2.459739 16 H 3.329220 4.629478 4.974212 5.439082 4.779932 17 H 3.228886 4.336530 4.277564 5.267940 4.596997 18 H 3.084939 4.311150 4.232317 4.873981 5.058785 19 H 3.926031 5.354445 5.541351 5.920378 5.936701 20 H 2.937396 4.281603 4.929402 4.545277 4.817146 21 H 3.430923 4.666047 5.054212 4.768455 5.493544 22 H 2.040867 2.722865 2.895516 2.722444 3.760136 23 H 2.080727 2.722913 3.464276 2.465823 3.516048 11 12 13 14 15 11 H 0.000000 12 O 4.270800 0.000000 13 H 4.645679 0.965161 0.000000 14 H 5.098312 0.965170 1.526594 0.000000 15 H 1.738029 2.823617 3.099400 3.736375 0.000000 16 H 2.278234 4.486022 4.517226 5.299881 2.771585 17 H 2.959610 2.986026 2.862039 3.774914 2.347687 18 H 3.858655 3.394648 3.712924 3.714550 3.725484 19 H 3.936791 4.828413 4.969148 5.312372 4.329241 20 H 2.897100 5.500310 5.967337 6.046941 4.123712 21 H 4.187882 5.414502 5.956330 5.701705 4.948630 22 H 3.769818 3.889273 4.702579 4.033457 3.946159 23 H 3.286077 5.070790 5.851580 5.413999 4.130450 16 17 18 19 20 16 H 0.000000 17 H 1.751192 0.000000 18 H 3.033457 2.366823 0.000000 19 H 2.366227 2.630225 1.754936 0.000000 20 H 2.837422 3.818533 3.059756 2.527605 0.000000 21 H 3.923044 4.291591 2.505114 2.492767 1.754745 22 H 4.453617 4.178851 2.682746 3.853673 3.071410 23 H 4.472661 4.806297 3.774040 4.335853 2.473894 21 22 23 21 H 0.000000 22 H 2.427707 0.000000 23 H 2.593556 1.718382 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0379275 1.5282330 1.1477413 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.0097399898 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.88D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000101 0.000103 0.000059 Rot= 1.000000 -0.000023 0.000040 -0.000068 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8286732. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 276. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1643 296. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 276. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1570 758. Error on total polarization charges = 0.01038 SCF Done: E(RB3LYP) = -350.921605477 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.99230243D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000051783 0.000178731 0.000016380 2 6 0.000020756 -0.000103225 0.000007972 3 6 0.000074828 -0.000062508 -0.000117299 4 6 -0.000160307 0.000159927 0.000180755 5 6 -0.000381108 0.000454776 0.000297768 6 6 0.000112071 0.000071370 0.000109165 7 6 0.000797637 -0.000435649 0.000074261 8 1 0.000124012 0.000132739 0.000099396 9 1 0.000194186 -0.000146942 -0.000003347 10 1 -0.000073434 -0.000044041 0.000002934 11 1 -0.000060277 -0.000003278 0.000052203 12 8 -0.000414662 -0.000427600 -0.000662338 13 1 -0.000119830 0.000087801 -0.000179746 14 1 0.000030226 0.000001982 0.000090877 15 1 -0.000047772 0.000077639 0.000042965 16 1 -0.000020140 -0.000005391 0.000030730 17 1 -0.000011994 0.000027865 0.000002091 18 1 0.000012124 0.000013091 -0.000034481 19 1 0.000016153 -0.000030692 -0.000014329 20 1 -0.000000626 -0.000020288 0.000019666 21 1 0.000010500 -0.000017252 -0.000011055 22 1 -0.000056971 0.000022552 -0.000019936 23 1 0.000006411 0.000068391 0.000015365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797637 RMS 0.000188581 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001398( 1) 3 C 2 -0.000306( 2) 1 -0.004426( 23) 4 C 3 -0.000147( 3) 2 -0.001412( 24) 1 -0.006936( 44) 0 5 C 4 0.001180( 4) 3 -0.001838( 25) 2 -0.002972( 45) 0 6 C 1 -0.000149( 5) 2 -0.005803( 26) 3 -0.003120( 46) 0 7 C 6 -0.000263( 6) 1 0.001153( 27) 2 -0.003195( 47) 0 8 H 7 -0.000115( 7) 6 -0.000107( 28) 1 -0.000322( 48) 0 9 H 7 -0.000205( 8) 6 0.000114( 29) 1 -0.000228( 49) 0 10 H 7 -0.000077( 9) 6 0.000050( 30) 1 -0.000053( 50) 0 11 H 6 0.000031( 10) 1 -0.000170( 31) 2 -0.000006( 51) 0 12 O 5 0.000102( 11) 6 -0.004739( 32) 1 0.000977( 52) 0 13 H 12 -0.000204( 12) 5 0.000055( 33) 6 -0.000174( 53) 0 14 H 12 -0.000032( 13) 5 0.000003( 34) 6 -0.000148( 54) 0 15 H 5 0.000003( 14) 6 0.000026( 35) 1 0.000182( 55) 0 16 H 4 0.000016( 15) 3 -0.000069( 36) 2 0.000012( 56) 0 17 H 4 -0.000015( 16) 3 0.000046( 37) 2 -0.000027( 57) 0 18 H 3 0.000005( 17) 2 -0.000006( 38) 1 0.000075( 58) 0 19 H 3 -0.000015( 18) 2 0.000033( 39) 1 0.000059( 59) 0 20 H 2 -0.000009( 19) 1 0.000050( 40) 6 0.000022( 60) 0 21 H 2 0.000005( 20) 1 -0.000028( 41) 6 0.000035( 61) 0 22 H 1 -0.000030( 21) 2 0.000068( 42) 3 0.000090( 62) 0 23 H 1 -0.000002( 22) 2 -0.000033( 43) 3 0.000132( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006935832 RMS 0.001614896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 7.04D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.69D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 4.54D-09 Maximum DWI energy std dev = 0.000000016 at pt 37 Maximum DWI gradient std dev = 0.081916969 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 5.60020 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533895 -0.546970 -0.175316 2 6 0 -1.522650 -0.610723 1.349585 3 6 0 -0.080212 -0.620088 1.858895 4 6 0 0.660616 0.663224 1.462121 5 6 0 0.272219 1.200046 0.064176 6 6 0 -0.586609 0.391601 -0.779965 7 6 0 -0.531964 0.542866 -2.233236 8 1 0 0.340721 -0.059255 -2.537904 9 1 0 -1.415164 0.169285 -2.745991 10 1 0 -0.290957 1.567020 -2.524536 11 1 0 -0.430513 2.057635 0.193652 12 8 0 2.496769 -0.752237 -1.153320 13 1 0 3.320299 -0.534009 -0.699737 14 1 0 2.653320 -1.625782 -1.532779 15 1 0 1.104823 1.623698 -0.496527 16 1 0 0.470900 1.448109 2.195308 17 1 0 1.736510 0.487601 1.458624 18 1 0 0.435143 -1.489279 1.438510 19 1 0 -0.058596 -0.733530 2.943488 20 1 0 -2.062533 0.249195 1.756816 21 1 0 -2.059392 -1.503463 1.671583 22 1 0 -1.279995 -1.522483 -0.626931 23 1 0 -2.525552 -0.339226 -0.600073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526275 0.000000 3 C 2.501310 1.529742 0.000000 4 C 2.993602 2.530268 1.533996 0.000000 5 C 2.524177 2.855296 2.580332 1.547023 0.000000 6 C 1.464195 2.532945 2.871155 2.579981 1.450429 7 C 2.535082 3.892150 4.278092 3.884894 2.521249 8 H 3.055139 4.346129 4.452366 4.077317 2.891601 9 H 2.671234 4.170577 4.859031 4.718162 3.436098 10 H 3.395980 4.611772 4.903297 4.197115 2.674559 11 H 2.852641 3.106297 3.172687 2.178063 1.116269 12 O 4.152695 4.737118 3.966325 3.495071 3.200364 13 H 4.882457 5.259255 4.256464 3.630553 3.589053 14 H 4.532031 5.174658 4.470690 4.263783 4.025569 15 H 3.431881 3.912081 3.462210 2.226238 1.089540 16 H 3.690447 2.988022 2.166641 1.090688 2.154700 17 H 3.799427 3.440978 2.165103 1.090139 2.143878 18 H 2.714681 2.147725 1.094444 2.164408 3.024534 19 H 3.455177 2.167732 1.090724 2.159313 3.484048 20 H 2.155568 1.093970 2.166949 2.770163 3.036481 21 H 2.145242 1.090303 2.175452 3.483799 3.915244 22 H 1.104557 2.190161 2.903985 3.592691 3.209231 23 H 1.098617 2.209228 3.479237 3.925458 3.261612 6 7 8 9 10 6 C 0.000000 7 C 1.462143 0.000000 8 H 2.038029 1.103155 0.000000 9 H 2.145038 1.087439 1.782880 0.000000 10 H 2.124276 1.091710 1.744697 1.807359 0.000000 11 H 1.935967 2.862622 3.540823 3.630001 2.765633 12 O 3.309831 3.466516 2.654401 4.323081 3.876933 13 H 4.015859 4.283831 3.533007 5.206380 4.559100 14 H 3.890206 3.916593 2.968568 4.609415 4.454922 15 H 2.111716 2.619814 2.753798 3.677736 2.462566 16 H 3.329682 4.630033 4.969144 5.441421 4.782415 17 H 3.227597 4.333458 4.268433 5.264329 4.597970 18 H 3.082745 4.306579 4.226790 4.866675 5.057066 19 H 3.925407 5.352731 5.537125 5.918236 5.936818 20 H 2.938348 4.283620 4.931064 4.549807 4.817169 21 H 3.430809 4.665631 5.056290 4.767398 5.492053 22 H 2.041549 2.721293 2.901650 2.714916 3.758208 23 H 2.079897 2.723913 3.471181 2.469111 3.511516 11 12 13 14 15 11 H 0.000000 12 O 4.275359 0.000000 13 H 4.645790 0.965175 0.000000 14 H 5.104719 0.965183 1.526692 0.000000 15 H 1.738363 2.830894 3.099247 3.745768 0.000000 16 H 2.278309 4.489875 4.519862 5.301924 2.771041 17 H 2.959924 2.989555 2.865414 3.775635 2.347842 18 H 3.857412 3.392803 3.716015 3.710458 3.726052 19 H 3.935800 4.828464 4.972909 5.309196 4.329408 20 H 2.894378 5.500817 5.968496 6.047829 4.122979 21 H 4.185564 5.413227 5.958530 5.700224 4.948949 22 H 3.769911 3.890284 4.705857 4.037598 3.950041 23 H 3.280874 5.069553 5.849945 5.417184 4.128367 16 17 18 19 20 16 H 0.000000 17 H 1.751299 0.000000 18 H 3.033524 2.366857 0.000000 19 H 2.366366 2.630283 1.754962 0.000000 20 H 2.836891 3.818178 3.059738 2.527786 0.000000 21 H 3.922810 4.291686 2.505441 2.492734 1.754732 22 H 4.455905 4.182020 2.684931 3.855147 3.071394 23 H 4.470732 4.804899 3.774143 4.335686 2.472964 21 22 23 21 H 0.000000 22 H 2.427137 0.000000 23 H 2.594836 1.718206 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0400441 1.5268804 1.1484112 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.0271397619 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.90D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000099 0.000102 0.000061 Rot= 1.000000 -0.000021 0.000040 -0.000066 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1640 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1419 415. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -350.921646642 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.99396364D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.48D-01 1.39D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 6.50D-03 1.41D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.15D-05 1.37D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.46D-07 5.65D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.28D-10 1.37D-06. 35 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.03D-13 7.17D-08. 5 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.90D-16 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 370 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038123 0.000164361 0.000011478 2 6 0.000019420 -0.000096504 0.000004146 3 6 0.000068256 -0.000056507 -0.000107413 4 6 -0.000153228 0.000154100 0.000177802 5 6 -0.000378403 0.000446405 0.000296675 6 6 0.000119306 0.000066786 0.000106204 7 6 0.000789072 -0.000422493 0.000080518 8 1 0.000120311 0.000118523 0.000094150 9 1 0.000183015 -0.000138311 -0.000004136 10 1 -0.000062588 -0.000040267 0.000001434 11 1 -0.000059982 -0.000005533 0.000051439 12 8 -0.000415647 -0.000416101 -0.000653491 13 1 -0.000130805 0.000083689 -0.000189595 14 1 0.000027470 0.000010353 0.000099686 15 1 -0.000048704 0.000076969 0.000043205 16 1 -0.000018022 -0.000005215 0.000030122 17 1 -0.000011667 0.000026134 0.000001055 18 1 0.000011412 0.000012638 -0.000032090 19 1 0.000014679 -0.000028778 -0.000013194 20 1 -0.000000864 -0.000018835 0.000017822 21 1 0.000009717 -0.000016080 -0.000010747 22 1 -0.000052687 0.000020371 -0.000018755 23 1 0.000008063 0.000064295 0.000013685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789072 RMS 0.000185493 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001390( 1) 3 C 2 -0.000310( 2) 1 -0.004412( 23) 4 C 3 -0.000149( 3) 2 -0.001424( 24) 1 -0.006923( 44) 0 5 C 4 0.001179( 4) 3 -0.001844( 25) 2 -0.002940( 45) 0 6 C 1 -0.000149( 5) 2 -0.005795( 26) 3 -0.003109( 46) 0 7 C 6 -0.000260( 6) 1 0.001151( 27) 2 -0.003131( 47) 0 8 H 7 -0.000102( 7) 6 -0.000108( 28) 1 -0.000306( 48) 0 9 H 7 -0.000193( 8) 6 0.000110( 29) 1 -0.000215( 49) 0 10 H 7 -0.000068( 9) 6 0.000046( 30) 1 -0.000042( 50) 0 11 H 6 0.000029( 10) 1 -0.000171( 31) 2 -0.000006( 51) 0 12 O 5 0.000079( 11) 6 -0.004745( 32) 1 0.000982( 52) 0 13 H 12 -0.000219( 12) 5 0.000064( 33) 6 -0.000169( 53) 0 14 H 12 -0.000042( 13) 5 -0.000009( 34) 6 -0.000156( 54) 0 15 H 5 0.000002( 14) 6 0.000025( 35) 1 0.000182( 55) 0 16 H 4 0.000015( 15) 3 -0.000065( 36) 2 0.000014( 56) 0 17 H 4 -0.000014( 16) 3 0.000044( 37) 2 -0.000024( 57) 0 18 H 3 0.000004( 17) 2 -0.000005( 38) 1 0.000070( 58) 0 19 H 3 -0.000013( 18) 2 0.000030( 39) 1 0.000055( 59) 0 20 H 2 -0.000009( 19) 1 0.000046( 40) 6 0.000021( 60) 0 21 H 2 0.000005( 20) 1 -0.000027( 41) 6 0.000033( 61) 0 22 H 1 -0.000028( 21) 2 0.000063( 42) 3 0.000084( 62) 0 23 H 1 -0.000003( 22) 2 -0.000028( 43) 3 0.000125( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006923376 RMS 0.001609999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.90D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.59D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 4.27D-09 Maximum DWI energy std dev = 0.000000008 at pt 23 Maximum DWI gradient std dev = 0.063924258 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 5.67112 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534034 -0.546089 -0.175240 2 6 0 -1.522546 -0.611231 1.349592 3 6 0 -0.079865 -0.620372 1.858337 4 6 0 0.659784 0.664058 1.463081 5 6 0 0.270168 1.202429 0.065821 6 6 0 -0.585934 0.391965 -0.779349 7 6 0 -0.527728 0.540680 -2.232596 8 1 0 0.351513 -0.054026 -2.532831 9 1 0 -1.406106 0.159281 -2.747729 10 1 0 -0.294224 1.566430 -2.524656 11 1 0 -0.434849 2.057689 0.197111 12 8 0 2.494581 -0.753807 -1.156126 13 1 0 3.318539 -0.525896 -0.708251 14 1 0 2.655277 -1.629699 -1.528283 15 1 0 1.101930 1.628943 -0.493896 16 1 0 0.469765 1.447834 2.197351 17 1 0 1.735815 0.489260 1.458643 18 1 0 0.435925 -1.488564 1.436422 19 1 0 -0.057690 -0.735379 2.942750 20 1 0 -2.062618 0.248043 1.757931 21 1 0 -2.058791 -1.504514 1.670904 22 1 0 -1.283216 -1.521587 -0.628333 23 1 0 -2.525410 -0.335096 -0.599405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526266 0.000000 3 C 2.501111 1.529781 0.000000 4 C 2.993557 2.530179 1.533972 0.000000 5 C 2.523998 2.855040 2.580357 1.547249 0.000000 6 C 1.464167 2.532989 2.870247 2.579600 1.450543 7 C 2.535041 3.892124 4.276021 3.883740 2.521363 8 H 3.058701 4.346928 4.448505 4.071608 2.887610 9 H 2.670508 4.170765 4.856194 4.717374 3.437167 10 H 3.394056 4.610941 4.902926 4.198386 2.676117 11 H 2.850703 3.103938 3.171387 2.177868 1.116134 12 O 4.151508 4.736692 3.966430 3.498152 3.204376 13 H 4.881800 5.260998 4.259748 3.633133 3.588714 14 H 4.533791 5.174325 4.468661 4.265157 4.031235 15 H 3.432289 3.912122 3.462522 2.226264 1.089507 16 H 3.690545 2.987933 2.166680 1.090672 2.154875 17 H 3.799135 3.440913 2.165117 1.090145 2.143988 18 H 2.714121 2.147757 1.094445 2.164395 3.024478 19 H 3.455037 2.167803 1.090720 2.159309 3.484152 20 H 2.155736 1.093970 2.166918 2.769743 3.035783 21 H 2.145273 1.090301 2.175543 3.483755 3.915084 22 H 1.104446 2.190482 2.905816 3.595317 3.211715 23 H 1.098754 2.209202 3.478874 3.923980 3.259105 6 7 8 9 10 6 C 0.000000 7 C 1.461996 0.000000 8 H 2.037748 1.103124 0.000000 9 H 2.145075 1.087371 1.783510 0.000000 10 H 2.123808 1.091782 1.744398 1.807240 0.000000 11 H 1.936733 2.865907 3.539816 3.635846 2.769318 12 O 3.308221 3.459600 2.641543 4.310718 3.877345 13 H 4.011538 4.272585 3.514968 5.191456 4.552934 14 H 3.892747 3.916391 2.966343 4.602427 4.461788 15 H 2.111986 2.619768 2.748230 3.678304 2.465185 16 H 3.330181 4.630589 4.964292 5.443628 4.784882 17 H 3.226235 4.330302 4.259497 5.260620 4.598698 18 H 3.080622 4.302111 4.221374 4.859588 5.055319 19 H 3.924789 5.351025 5.532963 5.916096 5.936901 20 H 2.939234 4.285538 4.932537 4.554104 4.817252 21 H 3.430697 4.665221 5.058149 4.766396 5.490639 22 H 2.042227 2.719810 2.907437 2.707814 3.756328 23 H 2.079078 2.724891 3.477618 2.472356 3.507219 11 12 13 14 15 11 H 0.000000 12 O 4.279874 0.000000 13 H 4.645699 0.965113 0.000000 14 H 5.111036 0.965147 1.526679 0.000000 15 H 1.738679 2.838225 3.098812 3.755208 0.000000 16 H 2.278423 4.493653 4.522572 5.303586 2.770423 17 H 2.960273 2.992985 2.868970 3.775860 2.347998 18 H 3.856171 3.391053 3.719653 3.706065 3.726733 19 H 3.934719 4.828583 4.977209 5.305669 4.329581 20 H 2.891472 5.501227 5.969748 6.048441 4.122132 21 H 4.183126 5.411918 5.961020 5.698500 4.949250 22 H 3.769921 3.890990 4.708921 4.041451 3.953838 23 H 3.275714 5.068093 5.848076 5.420178 4.126279 16 17 18 19 20 16 H 0.000000 17 H 1.751410 0.000000 18 H 3.033578 2.366853 0.000000 19 H 2.366484 2.630394 1.754983 0.000000 20 H 2.836468 3.817833 3.059721 2.527974 0.000000 21 H 3.922640 4.291762 2.505763 2.492703 1.754721 22 H 4.458127 4.184916 2.686960 3.856510 3.071370 23 H 4.468977 4.803453 3.774200 4.335520 2.472096 21 22 23 21 H 0.000000 22 H 2.426582 0.000000 23 H 2.596069 1.718035 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0422300 1.5255392 1.1491095 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.0476700761 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.92D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000098 0.000103 0.000061 Rot= 1.000000 -0.000018 0.000040 -0.000068 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 289. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1429 704. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 289. Iteration 1 A^-1*A deviation from orthogonality is 8.32D-14 for 1444 1429. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -350.921686830 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.99458104D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000020334 0.000148757 0.000008751 2 6 0.000017995 -0.000089200 -0.000000248 3 6 0.000060242 -0.000049119 -0.000095775 4 6 -0.000146381 0.000148047 0.000172811 5 6 -0.000370874 0.000430433 0.000295731 6 6 0.000124474 0.000062572 0.000106435 7 6 0.000769432 -0.000397570 0.000097650 8 1 0.000135208 0.000091916 0.000083689 9 1 0.000156053 -0.000137095 -0.000013910 10 1 -0.000048726 -0.000026110 -0.000000129 11 1 -0.000063662 -0.000002891 0.000051941 12 8 -0.000478154 -0.000385322 -0.000659552 13 1 -0.000079807 0.000103363 -0.000162322 14 1 0.000027265 -0.000024278 0.000087556 15 1 -0.000046391 0.000078521 0.000041500 16 1 -0.000016214 -0.000004583 0.000030262 17 1 -0.000010878 0.000024561 -0.000000028 18 1 0.000011183 0.000011587 -0.000030180 19 1 0.000013162 -0.000027112 -0.000011463 20 1 -0.000001247 -0.000017351 0.000015984 21 1 0.000008922 -0.000015263 -0.000010325 22 1 -0.000047524 0.000015884 -0.000019022 23 1 0.000006255 0.000060256 0.000010642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769432 RMS 0.000182303 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001382( 1) 3 C 2 -0.000315( 2) 1 -0.004394( 23) 4 C 3 -0.000137( 3) 2 -0.001433( 24) 1 -0.006843( 44) 0 5 C 4 0.001180( 4) 3 -0.001811( 25) 2 -0.002881( 45) 0 6 C 1 -0.000159( 5) 2 -0.005790( 26) 3 -0.003153( 46) 0 7 C 6 -0.000254( 6) 1 0.001149( 27) 2 -0.003092( 47) 0 8 H 7 -0.000070( 7) 6 -0.000115( 28) 1 -0.000315( 48) 0 9 H 7 -0.000165( 8) 6 0.000111( 29) 1 -0.000222( 49) 0 10 H 7 -0.000048( 9) 6 0.000036( 30) 1 -0.000039( 50) 0 11 H 6 0.000032( 10) 1 -0.000175( 31) 2 -0.000012( 51) 0 12 O 5 0.000058( 11) 6 -0.004681( 32) 1 0.001010( 52) 0 13 H 12 -0.000163( 12) 5 0.000043( 33) 6 -0.000205( 53) 0 14 H 12 -0.000006( 13) 5 0.000007( 34) 6 -0.000155( 54) 0 15 H 5 0.000005( 14) 6 0.000025( 35) 1 0.000181( 55) 0 16 H 4 0.000015( 15) 3 -0.000062( 36) 2 0.000017( 56) 0 17 H 4 -0.000014( 16) 3 0.000042( 37) 2 -0.000021( 57) 0 18 H 3 0.000004( 17) 2 -0.000004( 38) 1 0.000066( 58) 0 19 H 3 -0.000012( 18) 2 0.000027( 39) 1 0.000052( 59) 0 20 H 2 -0.000008( 19) 1 0.000041( 40) 6 0.000020( 60) 0 21 H 2 0.000004( 20) 1 -0.000026( 41) 6 0.000030( 61) 0 22 H 1 -0.000022( 21) 2 0.000059( 42) 3 0.000077( 62) 0 23 H 1 -0.000001( 22) 2 -0.000023( 43) 3 0.000116( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006843101 RMS 0.001598449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 7.87D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 5.24D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 7.52D-09 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.045524170 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 5.74203 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534094 -0.545282 -0.175191 2 6 0 -1.522445 -0.611719 1.349576 3 6 0 -0.079547 -0.620630 1.857827 4 6 0 0.658972 0.664881 1.464046 5 6 0 0.268093 1.204815 0.067499 6 6 0 -0.585215 0.392314 -0.778735 7 6 0 -0.523451 0.538523 -2.231948 8 1 0 0.362000 -0.049258 -2.527790 9 1 0 -1.397208 0.149722 -2.749418 10 1 0 -0.296935 1.565735 -2.524783 11 1 0 -0.439325 2.057656 0.200633 12 8 0 2.492297 -0.755351 -1.158974 13 1 0 3.316777 -0.517475 -0.717120 14 1 0 2.657118 -1.633771 -1.523414 15 1 0 1.098964 1.634327 -0.491202 16 1 0 0.468734 1.447565 2.199406 17 1 0 1.735129 0.490849 1.458603 18 1 0 0.436680 -1.487853 1.434447 19 1 0 -0.056859 -0.737148 2.942066 20 1 0 -2.062720 0.246941 1.758942 21 1 0 -2.058220 -1.505520 1.670229 22 1 0 -1.286224 -1.520770 -0.629674 23 1 0 -2.525181 -0.331160 -0.598829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526258 0.000000 3 C 2.500909 1.529821 0.000000 4 C 2.993515 2.530097 1.533953 0.000000 5 C 2.523810 2.854741 2.580383 1.547469 0.000000 6 C 1.464146 2.533020 2.869357 2.579217 1.450656 7 C 2.535011 3.892089 4.273984 3.882585 2.521496 8 H 3.062015 4.347582 4.444667 4.066073 2.883928 9 H 2.669909 4.170999 4.853491 4.716625 3.438236 10 H 3.392276 4.610189 4.902522 4.199531 2.677582 11 H 2.848692 3.101416 3.170007 2.177680 1.116021 12 O 4.150155 4.736202 3.966563 3.501196 3.208359 13 H 4.881128 5.262907 4.263333 3.635846 3.588367 14 H 4.535281 5.173723 4.466383 4.266299 4.036831 15 H 3.432719 3.912157 3.462897 2.226300 1.089483 16 H 3.690728 2.987918 2.166730 1.090659 2.155044 17 H 3.798773 3.440834 2.165136 1.090152 2.144088 18 H 2.713545 2.147786 1.094448 2.164383 3.024472 19 H 3.454899 2.167879 1.090718 2.159315 3.484243 20 H 2.155906 1.093972 2.166895 2.769340 3.034994 21 H 2.145306 1.090300 2.175631 3.483717 3.914894 22 H 1.104342 2.190801 2.907573 3.597850 3.214151 23 H 1.098895 2.209180 3.478516 3.922548 3.256623 6 7 8 9 10 6 C 0.000000 7 C 1.461855 0.000000 8 H 2.037498 1.103192 0.000000 9 H 2.145175 1.087379 1.784244 0.000000 10 H 2.123372 1.091891 1.744249 1.807250 0.000000 11 H 1.937474 2.869197 3.539138 3.641504 2.773113 12 O 3.306478 3.452552 2.628762 4.298479 3.877201 13 H 4.007125 4.261125 3.496922 5.176586 4.546023 14 H 3.895162 3.916235 2.964290 4.595812 4.468333 15 H 2.112281 2.619774 2.743222 3.678923 2.467528 16 H 3.330718 4.631165 4.959663 5.445824 4.787293 17 H 3.224808 4.327080 4.250710 5.256933 4.599134 18 H 3.078550 4.297732 4.215977 4.852786 5.053523 19 H 3.924181 5.349342 5.528830 5.914057 5.936947 20 H 2.940060 4.287373 4.933870 4.558253 4.817418 21 H 3.430589 4.664827 5.059796 4.765506 5.489341 22 H 2.042920 2.718417 2.912874 2.701144 3.754550 23 H 2.078281 2.725867 3.483702 2.475602 3.503226 11 12 13 14 15 11 H 0.000000 12 O 4.284384 0.000000 13 H 4.645629 0.965188 0.000000 14 H 5.117316 0.965196 1.526885 0.000000 15 H 1.739016 2.845673 3.098384 3.764806 0.000000 16 H 2.278569 4.497373 4.525356 5.305002 2.769736 17 H 2.960680 2.996336 2.872646 3.775778 2.348188 18 H 3.854908 3.389389 3.723686 3.701430 3.727567 19 H 3.933531 4.828774 4.981899 5.301897 4.329798 20 H 2.888325 5.501545 5.971114 6.048786 4.121193 21 H 4.180521 5.410578 5.963745 5.696509 4.949569 22 H 3.769851 3.891432 4.711885 4.044933 3.957643 23 H 3.270531 5.066437 5.846125 5.422903 4.124216 16 17 18 19 20 16 H 0.000000 17 H 1.751528 0.000000 18 H 3.033623 2.366816 0.000000 19 H 2.366593 2.630563 1.755008 0.000000 20 H 2.836153 3.817506 3.059707 2.528179 0.000000 21 H 3.922530 4.291827 2.506079 2.492671 1.754712 22 H 4.460334 4.187611 2.688880 3.857814 3.071357 23 H 4.467383 4.801976 3.774224 4.335363 2.471265 21 22 23 21 H 0.000000 22 H 2.426059 0.000000 23 H 2.597267 1.717888 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0444724 1.5242001 1.1498319 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.0676671490 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.95D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000099 0.000103 0.000063 Rot= 1.000000 -0.000016 0.000040 -0.000068 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 281. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1525 114. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 269. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-13 for 1456 1429. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -350.921725942 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.99415013D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000006820 0.000128547 0.000000996 2 6 0.000016339 -0.000083088 -0.000003875 3 6 0.000053720 -0.000042740 -0.000084444 4 6 -0.000138216 0.000141745 0.000169320 5 6 -0.000368748 0.000423476 0.000291298 6 6 0.000128268 0.000057643 0.000099133 7 6 0.000762955 -0.000389284 0.000084131 8 1 0.000104663 0.000097739 0.000087205 9 1 0.000168022 -0.000117232 -0.000001313 10 1 -0.000042576 -0.000040698 0.000000578 11 1 -0.000060244 -0.000007604 0.000050554 12 8 -0.000422638 -0.000389963 -0.000634359 13 1 -0.000142696 0.000079267 -0.000203207 14 1 0.000025349 0.000019801 0.000113436 15 1 -0.000049084 0.000076059 0.000042834 16 1 -0.000014012 -0.000004806 0.000028913 17 1 -0.000010989 0.000022911 -0.000000903 18 1 0.000010088 0.000011890 -0.000027057 19 1 0.000011643 -0.000024814 -0.000010997 20 1 -0.000001371 -0.000016350 0.000013880 21 1 0.000008262 -0.000013908 -0.000010115 22 1 -0.000042822 0.000016844 -0.000015822 23 1 0.000010907 0.000054564 0.000009811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762955 RMS 0.000178100 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001367( 1) 3 C 2 -0.000314( 2) 1 -0.004347( 23) 4 C 3 -0.000147( 3) 2 -0.001426( 24) 1 -0.006857( 44) 0 5 C 4 0.001170( 4) 3 -0.001831( 25) 2 -0.002864( 45) 0 6 C 1 -0.000150( 5) 2 -0.005751( 26) 3 -0.003075( 46) 0 7 C 6 -0.000254( 6) 1 0.001144( 27) 2 -0.002945( 47) 0 8 H 7 -0.000087( 7) 6 -0.000108( 28) 1 -0.000263( 48) 0 9 H 7 -0.000177( 8) 6 0.000097( 29) 1 -0.000178( 49) 0 10 H 7 -0.000056( 9) 6 0.000036( 30) 1 -0.000012( 50) 0 11 H 6 0.000027( 10) 1 -0.000172( 31) 2 -0.000007( 51) 0 12 O 5 0.000039( 11) 6 -0.004706( 32) 1 0.000992( 52) 0 13 H 12 -0.000235( 12) 5 0.000078( 33) 6 -0.000166( 53) 0 14 H 12 -0.000053( 13) 5 -0.000023( 34) 6 -0.000171( 54) 0 15 H 5 0.000001( 14) 6 0.000024( 35) 1 0.000181( 55) 0 16 H 4 0.000014( 15) 3 -0.000058( 36) 2 0.000018( 56) 0 17 H 4 -0.000014( 16) 3 0.000040( 37) 2 -0.000018( 57) 0 18 H 3 0.000002( 17) 2 -0.000003( 38) 1 0.000061( 58) 0 19 H 3 -0.000011( 18) 2 0.000024( 39) 1 0.000048( 59) 0 20 H 2 -0.000008( 19) 1 0.000036( 40) 6 0.000019( 60) 0 21 H 2 0.000004( 20) 1 -0.000025( 41) 6 0.000028( 61) 0 22 H 1 -0.000022( 21) 2 0.000052( 42) 3 0.000068( 62) 0 23 H 1 -0.000006( 22) 2 -0.000017( 43) 3 0.000107( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006857387 RMS 0.001588565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 7.70D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 5.13D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 7.46D-09 Maximum DWI energy std dev = 0.000000012 at pt 38 Maximum DWI gradient std dev = 0.096542193 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 5.81294 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534063 -0.544565 -0.175174 2 6 0 -1.522349 -0.612187 1.349536 3 6 0 -0.079260 -0.620854 1.857368 4 6 0 0.658179 0.665693 1.465015 5 6 0 0.265982 1.207203 0.069208 6 6 0 -0.584455 0.392648 -0.778124 7 6 0 -0.519129 0.536405 -2.231277 8 1 0 0.372057 -0.044871 -2.522778 9 1 0 -1.388403 0.140684 -2.750979 10 1 0 -0.299113 1.564871 -2.524945 11 1 0 -0.443914 2.057535 0.204207 12 8 0 2.489925 -0.756876 -1.161863 13 1 0 3.314852 -0.508842 -0.726444 14 1 0 2.658918 -1.637863 -1.518139 15 1 0 1.095908 1.639818 -0.488447 16 1 0 0.467815 1.447302 2.201463 17 1 0 1.734451 0.492367 1.458493 18 1 0 0.437405 -1.487143 1.432606 19 1 0 -0.056113 -0.738818 2.941438 20 1 0 -2.062843 0.245891 1.759836 21 1 0 -2.057679 -1.506480 1.669555 22 1 0 -1.288951 -1.520034 -0.630923 23 1 0 -2.524834 -0.327481 -0.598370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526254 0.000000 3 C 2.500700 1.529861 0.000000 4 C 2.993471 2.530023 1.533936 0.000000 5 C 2.523603 2.854391 2.580407 1.547685 0.000000 6 C 1.464128 2.533037 2.868489 2.578831 1.450763 7 C 2.534984 3.892035 4.271973 3.881410 2.521626 8 H 3.065001 4.348039 4.440848 4.060697 2.880509 9 H 2.669373 4.171209 4.850841 4.715797 3.439172 10 H 3.390611 4.609501 4.902082 4.200561 2.678972 11 H 2.846625 3.098744 3.168546 2.177491 1.115904 12 O 4.148627 4.735653 3.966733 3.504209 3.212330 13 H 4.880282 5.264873 4.267157 3.638673 3.587963 14 H 4.536513 5.172869 4.463852 4.267146 4.042303 15 H 3.433135 3.912158 3.463308 2.226328 1.089455 16 H 3.690997 2.987981 2.166787 1.090645 2.155203 17 H 3.798325 3.440735 2.165158 1.090158 2.144179 18 H 2.712949 2.147809 1.094450 2.164369 3.024523 19 H 3.454756 2.167957 1.090715 2.159326 3.484314 20 H 2.156083 1.093973 2.166879 2.768955 3.034101 21 H 2.145339 1.090298 2.175718 3.483685 3.914663 22 H 1.104232 2.191091 2.909204 3.600233 3.216492 23 H 1.099022 2.209157 3.478154 3.921164 3.254162 6 7 8 9 10 6 C 0.000000 7 C 1.461706 0.000000 8 H 2.037193 1.103208 0.000000 9 H 2.145221 1.087347 1.784860 0.000000 10 H 2.122948 1.091967 1.744060 1.807194 0.000000 11 H 1.938188 2.872468 3.538696 3.646848 2.777041 12 O 3.304614 3.445378 2.616182 4.286296 3.876498 13 H 4.002493 4.249291 3.478811 5.161515 4.538242 14 H 3.897444 3.916120 2.962543 4.589546 4.474496 15 H 2.112573 2.619794 2.738730 3.679437 2.469621 16 H 3.331293 4.631736 4.955221 5.447888 4.789670 17 H 3.223309 4.323767 4.242082 5.253147 4.599285 18 H 3.076547 4.293453 4.210639 4.846213 5.051679 19 H 3.923583 5.347668 5.524722 5.912033 5.936950 20 H 2.940818 4.289106 4.934984 4.562170 4.817655 21 H 3.430483 4.664440 5.061183 4.764683 5.488131 22 H 2.043609 2.717113 2.917906 2.694905 3.752831 23 H 2.077491 2.726818 3.489297 2.478786 3.499503 11 12 13 14 15 11 H 0.000000 12 O 4.288877 0.000000 13 H 4.645506 0.965202 0.000000 14 H 5.123476 0.965210 1.526996 0.000000 15 H 1.739341 2.853229 3.097918 3.774449 0.000000 16 H 2.278743 4.501032 4.528218 5.306093 2.768967 17 H 2.961124 2.999602 2.876463 3.775296 2.348394 18 H 3.853625 3.387831 3.728039 3.696584 3.728532 19 H 3.932227 4.829048 4.986948 5.297877 4.330031 20 H 2.884955 5.501778 5.972505 6.048858 4.120135 21 H 4.177760 5.409208 5.966589 5.694291 4.949876 22 H 3.769685 3.891557 4.714514 4.048050 3.961379 23 H 3.265373 5.064555 5.843905 5.425345 4.122151 16 17 18 19 20 16 H 0.000000 17 H 1.751648 0.000000 18 H 3.033650 2.366740 0.000000 19 H 2.366682 2.630791 1.755028 0.000000 20 H 2.835958 3.817198 3.059694 2.528399 0.000000 21 H 3.922484 4.291875 2.506384 2.492641 1.754703 22 H 4.462480 4.190033 2.690639 3.859009 3.071340 23 H 4.465969 4.800453 3.774194 4.335208 2.470492 21 22 23 21 H 0.000000 22 H 2.425556 0.000000 23 H 2.598414 1.717745 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0467871 1.5228683 1.1505842 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.0909273680 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.97D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000099 0.000103 0.000065 Rot= 1.000000 -0.000015 0.000040 -0.000070 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 1375 429. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-14 for 1445 1431. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -350.921764057 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.99256497D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000009847 0.000110013 -0.000003772 2 6 0.000015365 -0.000077811 -0.000008163 3 6 0.000046681 -0.000035961 -0.000072829 4 6 -0.000130784 0.000135841 0.000164977 5 6 -0.000364032 0.000412336 0.000287958 6 6 0.000131556 0.000054752 0.000096147 7 6 0.000744369 -0.000369388 0.000089422 8 1 0.000102265 0.000085644 0.000082365 9 1 0.000156134 -0.000108767 -0.000002142 10 1 -0.000032638 -0.000036290 -0.000000334 11 1 -0.000058884 -0.000009373 0.000049246 12 8 -0.000416245 -0.000383293 -0.000622276 13 1 -0.000155518 0.000073900 -0.000213455 14 1 0.000024087 0.000033337 0.000123050 15 1 -0.000049212 0.000074303 0.000042489 16 1 -0.000011862 -0.000004469 0.000027901 17 1 -0.000010623 0.000021124 -0.000001831 18 1 0.000009376 0.000011261 -0.000024134 19 1 0.000009949 -0.000022460 -0.000009557 20 1 -0.000001744 -0.000014886 0.000011692 21 1 0.000007511 -0.000012797 -0.000009668 22 1 -0.000036927 0.000014078 -0.000014541 23 1 0.000011329 0.000048906 0.000007456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744369 RMS 0.000174041 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001351( 1) 3 C 2 -0.000315( 2) 1 -0.004296( 23) 4 C 3 -0.000147( 3) 2 -0.001422( 24) 1 -0.006817( 44) 0 5 C 4 0.001160( 4) 3 -0.001827( 25) 2 -0.002825( 45) 0 6 C 1 -0.000147( 5) 2 -0.005716( 26) 3 -0.003074( 46) 0 7 C 6 -0.000249( 6) 1 0.001141( 27) 2 -0.002848( 47) 0 8 H 7 -0.000075( 7) 6 -0.000109( 28) 1 -0.000250( 48) 0 9 H 7 -0.000164( 8) 6 0.000092( 29) 1 -0.000166( 49) 0 10 H 7 -0.000046( 9) 6 0.000031( 30) 1 -0.000003( 50) 0 11 H 6 0.000024( 10) 1 -0.000170( 31) 2 -0.000006( 51) 0 12 O 5 0.000021( 11) 6 -0.004680( 32) 1 0.000987( 52) 0 13 H 12 -0.000251( 12) 5 0.000088( 33) 6 -0.000159( 53) 0 14 H 12 -0.000068( 13) 5 -0.000035( 34) 6 -0.000178( 54) 0 15 H 5 0.000000( 14) 6 0.000023( 35) 1 0.000179( 55) 0 16 H 4 0.000013( 15) 3 -0.000053( 36) 2 0.000020( 56) 0 17 H 4 -0.000013( 16) 3 0.000038( 37) 2 -0.000015( 57) 0 18 H 3 0.000002( 17) 2 -0.000001( 38) 1 0.000055( 58) 0 19 H 3 -0.000010( 18) 2 0.000020( 39) 1 0.000043( 59) 0 20 H 2 -0.000007( 19) 1 0.000031( 40) 6 0.000018( 60) 0 21 H 2 0.000003( 20) 1 -0.000023( 41) 6 0.000026( 61) 0 22 H 1 -0.000019( 21) 2 0.000047( 42) 3 0.000059( 62) 0 23 H 1 -0.000006( 22) 2 -0.000012( 43) 3 0.000096( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006816631 RMS 0.001575727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 7.05D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.70D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 7.81D-09 Maximum DWI energy std dev = 0.000000019 at pt 45 Maximum DWI gradient std dev = 0.106066103 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 5.88385 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533933 -0.543947 -0.175190 2 6 0 -1.522258 -0.612637 1.349469 3 6 0 -0.079007 -0.621044 1.856969 4 6 0 0.657408 0.666491 1.465984 5 6 0 0.263847 1.209584 0.070942 6 6 0 -0.583662 0.392971 -0.777519 7 6 0 -0.514785 0.534344 -2.230588 8 1 0 0.381769 -0.040826 -2.517799 9 1 0 -1.379731 0.132116 -2.752453 10 1 0 -0.300815 1.563916 -2.525113 11 1 0 -0.448576 2.057346 0.207812 12 8 0 2.487463 -0.758385 -1.164779 13 1 0 3.312816 -0.499921 -0.736250 14 1 0 2.660712 -1.641985 -1.512470 15 1 0 1.092789 1.645372 -0.485649 16 1 0 0.467015 1.447051 2.203515 17 1 0 1.733781 0.493805 1.458315 18 1 0 0.438098 -1.486441 1.430925 19 1 0 -0.055464 -0.740370 2.940878 20 1 0 -2.062990 0.244896 1.760599 21 1 0 -2.057171 -1.507391 1.668886 22 1 0 -1.291353 -1.519392 -0.632078 23 1 0 -2.524376 -0.324113 -0.598042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526251 0.000000 3 C 2.500486 1.529902 0.000000 4 C 2.993425 2.529958 1.533924 0.000000 5 C 2.523384 2.853995 2.580435 1.547896 0.000000 6 C 1.464115 2.533039 2.867653 2.578444 1.450867 7 C 2.534963 3.891963 4.270006 3.880225 2.521757 8 H 3.067712 4.348338 4.437067 4.055465 2.877327 9 H 2.668918 4.171419 4.848289 4.714945 3.440036 10 H 3.389072 4.608871 4.901622 4.201478 2.680279 11 H 2.844541 3.095962 3.167029 2.177309 1.115786 12 O 4.146915 4.735034 3.966938 3.507177 3.216268 13 H 4.879314 5.266960 4.271290 3.641640 3.587504 14 H 4.537517 5.171798 4.461110 4.267725 4.047667 15 H 3.433537 3.912126 3.463756 2.226350 1.089427 16 H 3.691356 2.988129 2.166853 1.090631 2.155351 17 H 3.797793 3.440617 2.165182 1.090164 2.144260 18 H 2.712344 2.147828 1.094451 2.164357 3.024644 19 H 3.454610 2.168036 1.090711 2.159342 3.484367 20 H 2.156259 1.093975 2.166871 2.768592 3.033106 21 H 2.145372 1.090296 2.175804 3.483658 3.914398 22 H 1.104122 2.191359 2.910699 3.602446 3.218726 23 H 1.099139 2.209137 3.477798 3.919853 3.251762 6 7 8 9 10 6 C 0.000000 7 C 1.461554 0.000000 8 H 2.036862 1.103232 0.000000 9 H 2.145259 1.087319 1.785456 0.000000 10 H 2.122545 1.092038 1.743896 1.807151 0.000000 11 H 1.938884 2.875711 3.538468 3.651949 2.781041 12 O 3.302635 3.438109 2.603747 4.274213 3.875317 13 H 3.997687 4.237132 3.460596 5.146314 4.529656 14 H 3.899636 3.916106 2.961077 4.583686 4.480389 15 H 2.112862 2.619827 2.734675 3.679905 2.471474 16 H 3.331903 4.632304 4.950944 5.449876 4.791988 17 H 3.221749 4.320382 4.233586 5.249319 4.599176 18 H 3.074639 4.289317 4.205400 4.839926 5.049842 19 H 3.923000 5.346020 5.520659 5.910070 5.936917 20 H 2.941493 4.290722 4.935906 4.565874 4.817925 21 H 3.430380 4.664069 5.062369 4.763943 5.487017 22 H 2.044288 2.715902 2.922573 2.689104 3.751205 23 H 2.076727 2.727749 3.494481 2.481904 3.496067 11 12 13 14 15 11 H 0.000000 12 O 4.293329 0.000000 13 H 4.645313 0.965220 0.000000 14 H 5.129532 0.965222 1.527111 0.000000 15 H 1.739660 2.860836 3.097354 3.784106 0.000000 16 H 2.278946 4.504616 4.531170 5.306882 2.768127 17 H 2.961604 3.002773 2.880444 3.774436 2.348611 18 H 3.852352 3.386390 3.732810 3.691582 3.729628 19 H 3.930827 4.829412 4.992434 5.293659 4.330281 20 H 2.881397 5.501912 5.973968 6.048691 4.118969 21 H 4.174885 5.407807 5.969627 5.691887 4.950171 22 H 3.769449 3.891318 4.716837 4.050795 3.965011 23 H 3.260321 5.062442 5.841475 5.427533 4.120120 16 17 18 19 20 16 H 0.000000 17 H 1.751770 0.000000 18 H 3.033663 2.366626 0.000000 19 H 2.366749 2.631079 1.755045 0.000000 20 H 2.835891 3.816910 3.059682 2.528629 0.000000 21 H 3.922509 4.291905 2.506678 2.492612 1.754696 22 H 4.464553 4.192153 2.692224 3.860092 3.071325 23 H 4.464769 4.798906 3.774118 4.335060 2.469784 21 22 23 21 H 0.000000 22 H 2.425090 0.000000 23 H 2.599498 1.717614 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0491587 1.5215450 1.1513627 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.1160355953 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 5.99D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000101 0.000104 0.000066 Rot= 1.000000 -0.000014 0.000040 -0.000072 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1640 1630. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-14 for 1455 1429. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -350.921801139 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.98995211D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000026936 0.000090793 -0.000008305 2 6 0.000014453 -0.000072970 -0.000012499 3 6 0.000039412 -0.000028881 -0.000060571 4 6 -0.000123344 0.000129954 0.000160166 5 6 -0.000357930 0.000400071 0.000283722 6 6 0.000133714 0.000052116 0.000093066 7 6 0.000725211 -0.000347701 0.000093870 8 1 0.000098609 0.000074466 0.000077570 9 1 0.000145487 -0.000100587 -0.000002658 10 1 -0.000024004 -0.000032138 -0.000001022 11 1 -0.000057421 -0.000010518 0.000047943 12 8 -0.000405024 -0.000375145 -0.000606665 13 1 -0.000172036 0.000065958 -0.000224962 14 1 0.000022935 0.000047284 0.000131398 15 1 -0.000048962 0.000072417 0.000041950 16 1 -0.000009828 -0.000004076 0.000026927 17 1 -0.000010270 0.000019436 -0.000002702 18 1 0.000008755 0.000010565 -0.000021190 19 1 0.000008228 -0.000020081 -0.000008016 20 1 -0.000002159 -0.000013504 0.000009530 21 1 0.000006805 -0.000011807 -0.000009220 22 1 -0.000030878 0.000011197 -0.000013354 23 1 0.000011310 0.000043153 0.000005024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725211 RMS 0.000169617 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001332( 1) 3 C 2 -0.000313( 2) 1 -0.004230( 23) 4 C 3 -0.000150( 3) 2 -0.001410( 24) 1 -0.006780( 44) 0 5 C 4 0.001148( 4) 3 -0.001825( 25) 2 -0.002790( 45) 0 6 C 1 -0.000141( 5) 2 -0.005673( 26) 3 -0.003079( 46) 0 7 C 6 -0.000244( 6) 1 0.001138( 27) 2 -0.002742( 47) 0 8 H 7 -0.000065( 7) 6 -0.000108( 28) 1 -0.000235( 48) 0 9 H 7 -0.000152( 8) 6 0.000087( 29) 1 -0.000153( 49) 0 10 H 7 -0.000038( 9) 6 0.000026( 30) 1 0.000005( 50) 0 11 H 6 0.000022( 10) 1 -0.000167( 31) 2 -0.000005( 51) 0 12 O 5 0.000003( 11) 6 -0.004652( 32) 1 0.000978( 52) 0 13 H 12 -0.000270( 12) 5 0.000100( 33) 6 -0.000147( 53) 0 14 H 12 -0.000083( 13) 5 -0.000046( 34) 6 -0.000183( 54) 0 15 H 5 -0.000001( 14) 6 0.000023( 35) 1 0.000175( 55) 0 16 H 4 0.000013( 15) 3 -0.000049( 36) 2 0.000022( 56) 0 17 H 4 -0.000013( 16) 3 0.000035( 37) 2 -0.000012( 57) 0 18 H 3 0.000001( 17) 2 0.000000( 38) 1 0.000049( 58) 0 19 H 3 -0.000008( 18) 2 0.000017( 39) 1 0.000039( 59) 0 20 H 2 -0.000007( 19) 1 0.000026( 40) 6 0.000017( 60) 0 21 H 2 0.000003( 20) 1 -0.000022( 41) 6 0.000023( 61) 0 22 H 1 -0.000015( 21) 2 0.000041( 42) 3 0.000050( 62) 0 23 H 1 -0.000006( 22) 2 -0.000006( 43) 3 0.000085( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006779746 RMS 0.001561823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.56D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.36D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 7.59D-09 Maximum DWI energy std dev = 0.000000021 at pt 44 Maximum DWI gradient std dev = 0.119126478 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 5.95476 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533701 -0.543435 -0.175241 2 6 0 -1.522168 -0.613073 1.349375 3 6 0 -0.078789 -0.621197 1.856635 4 6 0 0.656658 0.667278 1.466954 5 6 0 0.261688 1.211961 0.072702 6 6 0 -0.582836 0.393284 -0.776918 7 6 0 -0.510419 0.532347 -2.229882 8 1 0 0.391154 -0.037114 -2.512851 9 1 0 -1.371187 0.124000 -2.753847 10 1 0 -0.302055 1.562888 -2.525283 11 1 0 -0.453308 2.057094 0.211451 12 8 0 2.484911 -0.759875 -1.167726 13 1 0 3.310647 -0.490839 -0.746477 14 1 0 2.662459 -1.646090 -1.506496 15 1 0 1.089609 1.650990 -0.482808 16 1 0 0.466331 1.446816 2.205562 17 1 0 1.733120 0.495167 1.458073 18 1 0 0.438764 -1.485746 1.429412 19 1 0 -0.054917 -0.741798 2.940391 20 1 0 -2.063164 0.243950 1.761227 21 1 0 -2.056692 -1.508261 1.668222 22 1 0 -1.293418 -1.518849 -0.633145 23 1 0 -2.523807 -0.321064 -0.597844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526249 0.000000 3 C 2.500268 1.529942 0.000000 4 C 2.993377 2.529902 1.533917 0.000000 5 C 2.523155 2.853556 2.580467 1.548102 0.000000 6 C 1.464105 2.533026 2.866851 2.578057 1.450967 7 C 2.534948 3.891876 4.268089 3.879029 2.521887 8 H 3.070154 4.348484 4.433328 4.050371 2.874375 9 H 2.668536 4.171630 4.845839 4.714071 3.440830 10 H 3.387660 4.608302 4.901150 4.202285 2.681507 11 H 2.842451 3.093076 3.165460 2.177131 1.115670 12 O 4.145012 4.734346 3.967184 3.510102 3.220174 13 H 4.878195 5.269121 4.275683 3.644745 3.587023 14 H 4.538265 5.170515 4.458194 4.268057 4.052903 15 H 3.433926 3.912064 3.464242 2.226366 1.089399 16 H 3.691808 2.988365 2.166929 1.090617 2.155488 17 H 3.797174 3.440481 2.165210 1.090170 2.144332 18 H 2.711730 2.147841 1.094452 2.164347 3.024837 19 H 3.454463 2.168116 1.090707 2.159364 3.484402 20 H 2.156435 1.093977 2.166870 2.768255 3.032012 21 H 2.145406 1.090295 2.175887 3.483640 3.914100 22 H 1.104013 2.191607 2.912062 3.604492 3.220853 23 H 1.099250 2.209120 3.477450 3.918618 3.249427 6 7 8 9 10 6 C 0.000000 7 C 1.461398 0.000000 8 H 2.036506 1.103263 0.000000 9 H 2.145287 1.087294 1.786023 0.000000 10 H 2.122166 1.092104 1.743760 1.807120 0.000000 11 H 1.939565 2.878927 3.538452 3.656821 2.785108 12 O 3.300542 3.430745 2.591441 4.262218 3.873676 13 H 3.992719 4.224682 3.442293 5.130996 4.520349 14 H 3.901701 3.916124 2.959794 4.578144 4.485957 15 H 2.113148 2.619870 2.731045 3.680330 2.473094 16 H 3.332547 4.632867 4.946829 5.451793 4.794244 17 H 3.220127 4.316927 4.225214 5.245451 4.598814 18 H 3.072835 4.285333 4.200266 4.833927 5.048028 19 H 3.922435 5.344403 5.516648 5.908173 5.936855 20 H 2.942083 4.292218 4.936639 4.569366 4.818222 21 H 3.430283 4.663717 5.063358 4.763285 5.486000 22 H 2.044957 2.714786 2.926878 2.683724 3.749678 23 H 2.075989 2.728661 3.499267 2.484947 3.492918 11 12 13 14 15 11 H 0.000000 12 O 4.297741 0.000000 13 H 4.645099 0.965231 0.000000 14 H 5.135457 0.965228 1.527214 0.000000 15 H 1.739973 2.868493 3.096766 3.793749 0.000000 16 H 2.279178 4.508128 4.534223 5.307393 2.767217 17 H 2.962119 3.005851 2.884587 3.773238 2.348840 18 H 3.851095 3.385075 3.737920 3.686473 3.730856 19 H 3.929328 4.829874 4.998300 5.289299 4.330549 20 H 2.877661 5.501947 5.975478 6.048287 4.117696 21 H 4.171903 5.406371 5.972793 5.689307 4.950455 22 H 3.769150 3.890706 4.718799 4.053134 3.968538 23 H 3.255389 5.060097 5.838816 5.429428 4.118131 16 17 18 19 20 16 H 0.000000 17 H 1.751893 0.000000 18 H 3.033659 2.366473 0.000000 19 H 2.366792 2.631430 1.755061 0.000000 20 H 2.835959 3.816645 3.059672 2.528870 0.000000 21 H 3.922609 4.291918 2.506958 2.492585 1.754690 22 H 4.466558 4.193970 2.693639 3.861069 3.071316 23 H 4.463788 4.797338 3.774000 4.334921 2.469139 21 22 23 21 H 0.000000 22 H 2.424663 0.000000 23 H 2.600517 1.717496 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0515878 1.5202286 1.1521678 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.1430108886 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.02D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000103 0.000104 0.000066 Rot= 1.000000 -0.000014 0.000040 -0.000074 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8147712. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1634 284. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-14 for 1442 1426. Error on total polarization charges = 0.01036 SCF Done: E(RB3LYP) = -350.921837162 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.98627123D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.45D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 6.74D-03 1.43D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.46D-05 1.40D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.56D-07 5.67D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.45D-10 1.35D-06. 35 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.20D-13 7.43D-08. 4 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 4.07D-16 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 369 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043662 0.000071701 -0.000012862 2 6 0.000013726 -0.000068797 -0.000016780 3 6 0.000032303 -0.000021800 -0.000048132 4 6 -0.000116047 0.000124302 0.000155366 5 6 -0.000350969 0.000387481 0.000278876 6 6 0.000135182 0.000049838 0.000089892 7 6 0.000704604 -0.000324965 0.000097539 8 1 0.000093932 0.000064090 0.000072677 9 1 0.000135602 -0.000092485 -0.000003138 10 1 -0.000016215 -0.000028415 -0.000001391 11 1 -0.000055403 -0.000011542 0.000046298 12 8 -0.000397752 -0.000365494 -0.000591312 13 1 -0.000182321 0.000059244 -0.000231700 14 1 0.000021395 0.000057865 0.000136446 15 1 -0.000048531 0.000070091 0.000041285 16 1 -0.000007870 -0.000003655 0.000025821 17 1 -0.000009935 0.000017783 -0.000003447 18 1 0.000008143 0.000009864 -0.000018122 19 1 0.000006486 -0.000017621 -0.000006456 20 1 -0.000002584 -0.000012217 0.000007376 21 1 0.000006157 -0.000010873 -0.000008780 22 1 -0.000024858 0.000008285 -0.000012098 23 1 0.000011295 0.000037318 0.000002641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704604 RMS 0.000165088 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001308( 1) 3 C 2 -0.000310( 2) 1 -0.004151( 23) 4 C 3 -0.000153( 3) 2 -0.001395( 24) 1 -0.006728( 44) 0 5 C 4 0.001132( 4) 3 -0.001819( 25) 2 -0.002750( 45) 0 6 C 1 -0.000133( 5) 2 -0.005615( 26) 3 -0.003077( 46) 0 7 C 6 -0.000238( 6) 1 0.001133( 27) 2 -0.002628( 47) 0 8 H 7 -0.000055( 7) 6 -0.000107( 28) 1 -0.000219( 48) 0 9 H 7 -0.000141( 8) 6 0.000083( 29) 1 -0.000140( 49) 0 10 H 7 -0.000030( 9) 6 0.000021( 30) 1 0.000011( 50) 0 11 H 6 0.000020( 10) 1 -0.000163( 31) 2 -0.000005( 51) 0 12 O 5 -0.000013( 11) 6 -0.004610( 32) 1 0.000967( 52) 0 13 H 12 -0.000282( 12) 5 0.000109( 33) 6 -0.000137( 53) 0 14 H 12 -0.000094( 13) 5 -0.000054( 34) 6 -0.000185( 54) 0 15 H 5 -0.000002( 14) 6 0.000022( 35) 1 0.000171( 55) 0 16 H 4 0.000012( 15) 3 -0.000044( 36) 2 0.000023( 56) 0 17 H 4 -0.000012( 16) 3 0.000033( 37) 2 -0.000009( 57) 0 18 H 3 0.000001( 17) 2 0.000002( 38) 1 0.000043( 58) 0 19 H 3 -0.000007( 18) 2 0.000013( 39) 1 0.000034( 59) 0 20 H 2 -0.000006( 19) 1 0.000021( 40) 6 0.000017( 60) 0 21 H 2 0.000003( 20) 1 -0.000021( 41) 6 0.000021( 61) 0 22 H 1 -0.000011( 21) 2 0.000035( 42) 3 0.000040( 62) 0 23 H 1 -0.000006( 22) 2 -0.000001( 43) 3 0.000074( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006727526 RMS 0.001544129 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= -0.0000175289 Current lowest Hessian eigenvalue = 0.0000124774 Pt185 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 9.62D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 6.41D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 7.59D-09 Maximum DWI energy std dev = 0.000000010 at pt 10 Maximum DWI gradient std dev = 0.097440133 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 6.02567 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533357 -0.543045 -0.175328 2 6 0 -1.522083 -0.613490 1.349252 3 6 0 -0.078614 -0.621303 1.856379 4 6 0 0.655934 0.668049 1.467915 5 6 0 0.259536 1.214303 0.074463 6 6 0 -0.581989 0.393588 -0.776328 7 6 0 -0.506089 0.530446 -2.229160 8 1 0 0.400007 -0.033872 -2.508024 9 1 0 -1.362931 0.116531 -2.755111 10 1 0 -0.302741 1.561792 -2.525449 11 1 0 -0.457974 2.056827 0.215030 12 8 0 2.482265 -0.761382 -1.170676 13 1 0 3.308302 -0.481090 -0.757637 14 1 0 2.664466 -1.650215 -1.499799 15 1 0 1.086435 1.656519 -0.479977 16 1 0 0.465769 1.446610 2.207571 17 1 0 1.732469 0.496436 1.457771 18 1 0 0.439393 -1.485068 1.428121 19 1 0 -0.054498 -0.743055 2.939998 20 1 0 -2.063369 0.243069 1.761696 21 1 0 -2.056252 -1.509075 1.667574 22 1 0 -1.295051 -1.518425 -0.634089 23 1 0 -2.523126 -0.318444 -0.597802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526248 0.000000 3 C 2.500047 1.529982 0.000000 4 C 2.993324 2.529858 1.533915 0.000000 5 C 2.522921 2.853083 2.580508 1.548300 0.000000 6 C 1.464098 2.532997 2.866101 2.577674 1.451062 7 C 2.534934 3.891769 4.266251 3.877834 2.522007 8 H 3.072235 4.348444 4.429692 4.045526 2.871743 9 H 2.668214 4.171817 4.843523 4.713166 3.441510 10 H 3.386418 4.607814 4.900669 4.202950 2.682619 11 H 2.840451 3.090208 3.163910 2.176974 1.115539 12 O 4.142899 4.733573 3.967466 3.512965 3.224008 13 H 4.876945 5.271541 4.280648 3.648104 3.586325 14 H 4.538917 5.169051 4.455006 4.268006 4.058011 15 H 3.434268 3.911954 3.464732 2.226361 1.089367 16 H 3.692348 2.988692 2.167015 1.090601 2.155609 17 H 3.796465 3.440323 2.165237 1.090175 2.144389 18 H 2.711125 2.147849 1.094452 2.164345 3.025118 19 H 3.454313 2.168194 1.090703 2.159388 3.484416 20 H 2.156606 1.093981 2.166877 2.767945 3.030831 21 H 2.145441 1.090292 2.175969 3.483631 3.913778 22 H 1.103911 2.191824 2.913242 3.606304 3.222823 23 H 1.099351 2.209108 3.477121 3.917496 3.247223 6 7 8 9 10 6 C 0.000000 7 C 1.461237 0.000000 8 H 2.036127 1.103280 0.000000 9 H 2.145277 1.087257 1.786511 0.000000 10 H 2.121816 1.092160 1.743646 1.807077 0.000000 11 H 1.940241 2.882052 3.538669 3.661343 2.789155 12 O 3.298351 3.423370 2.579452 4.250494 3.871538 13 H 3.987453 4.211670 3.423747 5.115416 4.509785 14 H 3.903846 3.916589 2.959200 4.573525 4.491466 15 H 2.113399 2.619888 2.727926 3.680651 2.474417 16 H 3.333212 4.633406 4.942974 5.453574 4.796389 17 H 3.218461 4.313439 4.217133 5.241584 4.598163 18 H 3.071183 4.281581 4.195326 4.828345 5.046269 19 H 3.921897 5.342839 5.512754 5.906365 5.936754 20 H 2.942568 4.293558 4.937148 4.572546 4.818553 21 H 3.430194 4.663388 5.064094 4.762712 5.485113 22 H 2.045601 2.713777 2.930657 2.678885 3.748288 23 H 2.075301 2.729539 3.503517 2.487817 3.490160 11 12 13 14 15 11 H 0.000000 12 O 4.302034 0.000000 13 H 4.644561 0.965143 0.000000 14 H 5.141249 0.965165 1.527148 0.000000 15 H 1.740253 2.876048 3.095669 3.803250 0.000000 16 H 2.279448 4.511545 4.537454 5.307465 2.766261 17 H 2.962645 3.008826 2.889091 3.771465 2.349046 18 H 3.849919 3.383903 3.743815 3.681160 3.732167 19 H 3.927796 4.830439 5.004953 5.284647 4.330809 20 H 2.873880 5.501865 5.977148 6.047669 4.116333 21 H 4.168937 5.404891 5.976357 5.686593 4.950700 22 H 3.768837 3.889622 4.720401 4.055194 3.971837 23 H 3.250764 5.057501 5.835885 5.431236 4.116223 16 17 18 19 20 16 H 0.000000 17 H 1.752016 0.000000 18 H 3.033641 2.366281 0.000000 19 H 2.366804 2.631841 1.755073 0.000000 20 H 2.836168 3.816405 3.059664 2.529110 0.000000 21 H 3.922787 4.291911 2.507221 2.492562 1.754685 22 H 4.468439 4.195405 2.694831 3.861899 3.071313 23 H 4.463074 4.795779 3.773843 4.334795 2.468584 21 22 23 21 H 0.000000 22 H 2.424287 0.000000 23 H 2.601442 1.717393 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0540527 1.5189289 1.1529951 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.1725724312 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.04D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000105 0.000106 0.000061 Rot= 1.000000 -0.000010 0.000038 -0.000078 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8127948. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 291. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1391 377. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 291. Iteration 1 A^-1*A deviation from orthogonality is 5.04D-15 for 1450 1424. Error on total polarization charges = 0.01036 SCF Done: E(RB3LYP) = -350.921872141 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.98124789D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000060086 0.000051420 -0.000017083 2 6 0.000012832 -0.000064084 -0.000020901 3 6 0.000024593 -0.000013755 -0.000034265 4 6 -0.000109560 0.000118705 0.000149667 5 6 -0.000336320 0.000366175 0.000273330 6 6 0.000134035 0.000046648 0.000088719 7 6 0.000676011 -0.000294538 0.000104271 8 1 0.000100206 0.000048421 0.000066373 9 1 0.000118467 -0.000088982 -0.000009246 10 1 -0.000007562 -0.000021915 -0.000001467 11 1 -0.000058247 -0.000007370 0.000046210 12 8 -0.000472326 -0.000329018 -0.000593018 13 1 -0.000111555 0.000089532 -0.000191515 14 1 0.000022577 0.000004201 0.000112798 15 1 -0.000044515 0.000071018 0.000038947 16 1 -0.000006503 -0.000002936 0.000025680 17 1 -0.000009084 0.000016357 -0.000004110 18 1 0.000007819 0.000009304 -0.000015465 19 1 0.000004816 -0.000015509 -0.000004974 20 1 -0.000002905 -0.000011384 0.000005302 21 1 0.000005658 -0.000010282 -0.000008501 22 1 -0.000019473 0.000005883 -0.000011121 23 1 0.000010950 0.000032107 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676011 RMS 0.000160478 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001286( 1) 3 C 2 -0.000309( 2) 1 -0.004078( 23) 4 C 3 -0.000135( 3) 2 -0.001381( 24) 1 -0.006577( 44) 0 5 C 4 0.001124( 4) 3 -0.001758( 25) 2 -0.002670( 45) 0 6 C 1 -0.000143( 5) 2 -0.005555( 26) 3 -0.003090( 46) 0 7 C 6 -0.000228( 6) 1 0.001125( 27) 2 -0.002533( 47) 0 8 H 7 -0.000037( 7) 6 -0.000110( 28) 1 -0.000220( 48) 0 9 H 7 -0.000123( 8) 6 0.000084( 29) 1 -0.000140( 49) 0 10 H 7 -0.000020( 9) 6 0.000015( 30) 1 0.000016( 50) 0 11 H 6 0.000025( 10) 1 -0.000163( 31) 2 -0.000011( 51) 0 12 O 5 -0.000028( 11) 6 -0.004478( 32) 1 0.000987( 52) 0 13 H 12 -0.000204( 12) 5 0.000074( 33) 6 -0.000190( 53) 0 14 H 12 -0.000038( 13) 5 -0.000023( 34) 6 -0.000177( 54) 0 15 H 5 0.000003( 14) 6 0.000022( 35) 1 0.000167( 55) 0 16 H 4 0.000012( 15) 3 -0.000042( 36) 2 0.000024( 56) 0 17 H 4 -0.000011( 16) 3 0.000031( 37) 2 -0.000007( 57) 0 18 H 3 0.000000( 17) 2 0.000003( 38) 1 0.000038( 58) 0 19 H 3 -0.000005( 18) 2 0.000010( 39) 1 0.000030( 59) 0 20 H 2 -0.000006( 19) 1 0.000016( 40) 6 0.000016( 60) 0 21 H 2 0.000003( 20) 1 -0.000020( 41) 6 0.000020( 61) 0 22 H 1 -0.000007( 21) 2 0.000030( 42) 3 0.000032( 62) 0 23 H 1 -0.000006( 22) 2 0.000004( 43) 3 0.000064( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006577381 RMS 0.001514608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.58D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.38D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 8.68D-09 Maximum DWI energy std dev = 0.000000014 at pt 37 Maximum DWI gradient std dev = 0.070808683 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 6.09658 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532912 -0.542762 -0.175448 2 6 0 -1.522000 -0.613900 1.349101 3 6 0 -0.078476 -0.621369 1.856197 4 6 0 0.655232 0.668812 1.468881 5 6 0 0.257379 1.216631 0.076247 6 6 0 -0.581112 0.393884 -0.775742 7 6 0 -0.501753 0.528622 -2.228430 8 1 0 0.408606 -0.030960 -2.503225 9 1 0 -1.354835 0.109476 -2.756358 10 1 0 -0.302983 1.560680 -2.525594 11 1 0 -0.462721 2.056494 0.218646 12 8 0 2.479530 -0.762866 -1.173659 13 1 0 3.305923 -0.471234 -0.769021 14 1 0 2.666340 -1.654393 -1.492949 15 1 0 1.083218 1.662134 -0.477101 16 1 0 0.465314 1.446426 2.209576 17 1 0 1.731829 0.497633 1.457424 18 1 0 0.439997 -1.484395 1.427012 19 1 0 -0.054190 -0.744182 2.939688 20 1 0 -2.063609 0.242226 1.762030 21 1 0 -2.055831 -1.509860 1.666927 22 1 0 -1.296358 -1.518106 -0.634959 23 1 0 -2.522347 -0.316137 -0.597882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526247 0.000000 3 C 2.499829 1.530021 0.000000 4 C 2.993276 2.529829 1.533919 0.000000 5 C 2.522688 2.852575 2.580555 1.548490 0.000000 6 C 1.464098 2.532954 2.865394 2.577297 1.451159 7 C 2.534934 3.891656 4.264484 3.876645 2.522137 8 H 3.074082 4.348272 4.426103 4.040807 2.869325 9 H 2.667999 4.172050 4.841372 4.712309 3.442190 10 H 3.385318 4.607391 4.900186 4.203502 2.683645 11 H 2.838442 3.087232 3.162304 2.176825 1.115433 12 O 4.140600 4.732731 3.967800 3.515790 3.227790 13 H 4.875630 5.274052 4.285844 3.651585 3.585664 14 H 4.539301 5.167404 4.451734 4.267819 4.063035 15 H 3.434632 3.911841 3.465284 2.226366 1.089347 16 H 3.692982 2.989110 2.167109 1.090588 2.155722 17 H 3.795686 3.440151 2.165269 1.090181 2.144437 18 H 2.710521 2.147851 1.094453 2.164343 3.025468 19 H 3.454166 2.168273 1.090700 2.159423 3.484417 20 H 2.156772 1.093985 2.166891 2.767671 3.029573 21 H 2.145476 1.090291 2.176045 3.483632 3.913432 22 H 1.103813 2.192030 2.914315 3.607971 3.224701 23 H 1.099450 2.209094 3.476805 3.916457 3.245104 6 7 8 9 10 6 C 0.000000 7 C 1.461081 0.000000 8 H 2.035739 1.103357 0.000000 9 H 2.145315 1.087262 1.787043 0.000000 10 H 2.121497 1.092226 1.743609 1.807107 0.000000 11 H 1.940900 2.885152 3.539103 3.665705 2.793242 12 O 3.296049 3.415923 2.567520 4.238900 3.868975 13 H 3.982150 4.198569 3.405254 5.099941 4.498714 14 H 3.905864 3.917053 2.958641 4.569167 4.496657 15 H 2.113679 2.619950 2.725224 3.681013 2.475514 16 H 3.333912 4.633949 4.939268 5.455353 4.798455 17 H 3.216751 4.309915 4.209165 5.237758 4.597277 18 H 3.069645 4.278012 4.190492 4.823114 5.044561 19 H 3.921385 5.341329 5.508917 5.904689 5.936631 20 H 2.942971 4.294786 4.937496 4.575566 4.818904 21 H 3.430112 4.663087 5.064658 4.762257 5.484334 22 H 2.046241 2.712866 2.934096 2.674467 3.747027 23 H 2.074646 2.730404 3.507441 2.490632 3.487706 11 12 13 14 15 11 H 0.000000 12 O 4.306291 0.000000 13 H 4.644090 0.965249 0.000000 14 H 5.146967 0.965229 1.527418 0.000000 15 H 1.740549 2.883662 3.094656 3.812818 0.000000 16 H 2.279744 4.514899 4.540762 5.307381 2.765243 17 H 2.963219 3.011729 2.893706 3.769514 2.349286 18 H 3.848759 3.382867 3.750012 3.675824 3.733635 19 H 3.926163 4.831119 5.011924 5.279966 4.331109 20 H 2.869920 5.501690 5.978889 6.046857 4.114895 21 H 4.165860 5.403372 5.980050 5.683715 4.950962 22 H 3.768468 3.888177 4.721748 4.056809 3.975076 23 H 3.246252 5.054687 5.832844 5.432730 4.114395 16 17 18 19 20 16 H 0.000000 17 H 1.752142 0.000000 18 H 3.033605 2.366050 0.000000 19 H 2.366794 2.632314 1.755085 0.000000 20 H 2.836520 3.816198 3.059657 2.529357 0.000000 21 H 3.923043 4.291886 2.507462 2.492539 1.754682 22 H 4.470270 4.196569 2.695884 3.862647 3.071319 23 H 4.462574 4.794217 3.773659 4.334677 2.468075 21 22 23 21 H 0.000000 22 H 2.423953 0.000000 23 H 2.602301 1.717309 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0565553 1.5176306 1.1538420 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.2010593942 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.06D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000107 0.000105 0.000063 Rot= 1.000000 -0.000010 0.000038 -0.000080 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8147712. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 1370 426. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 5.27D-15 for 1453 1427. Error on total polarization charges = 0.01036 SCF Done: E(RB3LYP) = -350.921905925 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.97510690D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000073617 0.000032529 -0.000022665 2 6 0.000012115 -0.000060902 -0.000024349 3 6 0.000018141 -0.000006782 -0.000021716 4 6 -0.000101981 0.000113544 0.000145067 5 6 -0.000329059 0.000355519 0.000264930 6 6 0.000135098 0.000044601 0.000082138 7 6 0.000657281 -0.000277370 0.000096887 8 1 0.000080763 0.000049075 0.000066087 9 1 0.000122152 -0.000074938 -0.000001650 10 1 -0.000002588 -0.000027132 -0.000000958 11 1 -0.000053336 -0.000011722 0.000043789 12 8 -0.000382134 -0.000336969 -0.000556715 13 1 -0.000198949 0.000044087 -0.000239150 14 1 0.000019101 0.000069721 0.000139882 15 1 -0.000046643 0.000066589 0.000039810 16 1 -0.000004774 -0.000002821 0.000024040 17 1 -0.000009331 0.000015217 -0.000004447 18 1 0.000007104 0.000009151 -0.000012212 19 1 0.000003203 -0.000013028 -0.000003934 20 1 -0.000003311 -0.000010575 0.000003384 21 1 0.000005230 -0.000009404 -0.000008207 22 1 -0.000014366 0.000005044 -0.000009183 23 1 0.000012667 0.000026563 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657281 RMS 0.000154659 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001251( 1) 3 C 2 -0.000297( 2) 1 -0.003942( 23) 4 C 3 -0.000160( 3) 2 -0.001335( 24) 1 -0.006608( 44) 0 5 C 4 0.001092( 4) 3 -0.001801( 25) 2 -0.002678( 45) 0 6 C 1 -0.000115( 5) 2 -0.005459( 26) 3 -0.003060( 46) 0 7 C 6 -0.000225( 6) 1 0.001117( 27) 2 -0.002379( 47) 0 8 H 7 -0.000044( 7) 6 -0.000104( 28) 1 -0.000185( 48) 0 9 H 7 -0.000126( 8) 6 0.000074( 29) 1 -0.000110( 49) 0 10 H 7 -0.000022( 9) 6 0.000013( 30) 1 0.000030( 50) 0 11 H 6 0.000019( 10) 1 -0.000156( 31) 2 -0.000005( 51) 0 12 O 5 -0.000041( 11) 6 -0.004495( 32) 1 0.000938( 52) 0 13 H 12 -0.000299( 12) 5 0.000123( 33) 6 -0.000113( 53) 0 14 H 12 -0.000105( 13) 5 -0.000063( 34) 6 -0.000183( 54) 0 15 H 5 -0.000002( 14) 6 0.000021( 35) 1 0.000164( 55) 0 16 H 4 0.000011( 15) 3 -0.000037( 36) 2 0.000024( 56) 0 17 H 4 -0.000011( 16) 3 0.000029( 37) 2 -0.000006( 57) 0 18 H 3 -0.000001( 17) 2 0.000005( 38) 1 0.000032( 58) 0 19 H 3 -0.000004( 18) 2 0.000007( 39) 1 0.000025( 59) 0 20 H 2 -0.000006( 19) 1 0.000012( 40) 6 0.000016( 60) 0 21 H 2 0.000002( 20) 1 -0.000020( 41) 6 0.000018( 61) 0 22 H 1 -0.000006( 21) 2 0.000025( 42) 3 0.000023( 62) 0 23 H 1 -0.000008( 22) 2 0.000008( 43) 3 0.000054( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006607723 RMS 0.001500333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 6.12D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.07D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 8.37D-09 Maximum DWI energy std dev = 0.000000023 at pt 51 Maximum DWI gradient std dev = 0.148271006 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 6.16750 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532359 -0.542590 -0.175607 2 6 0 -1.521915 -0.614306 1.348919 3 6 0 -0.078374 -0.621389 1.856090 4 6 0 0.654546 0.669571 1.469850 5 6 0 0.255197 1.218949 0.078054 6 6 0 -0.580201 0.394173 -0.775162 7 6 0 -0.497394 0.526875 -2.227681 8 1 0 0.416892 -0.028349 -2.498457 9 1 0 -1.346847 0.102859 -2.757529 10 1 0 -0.302782 1.559520 -2.525732 11 1 0 -0.467536 2.056085 0.222286 12 8 0 2.476717 -0.764326 -1.176678 13 1 0 3.303291 -0.461558 -0.780676 14 1 0 2.668102 -1.658432 -1.485909 15 1 0 1.079935 1.667804 -0.474179 16 1 0 0.464961 1.446271 2.211569 17 1 0 1.731193 0.498775 1.457026 18 1 0 0.440584 -1.483724 1.426101 19 1 0 -0.053996 -0.745163 2.939466 20 1 0 -2.063890 0.241413 1.762224 21 1 0 -2.055424 -1.510621 1.666278 22 1 0 -1.297323 -1.517890 -0.635751 23 1 0 -2.521457 -0.314155 -0.598088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526248 0.000000 3 C 2.499615 1.530060 0.000000 4 C 2.993228 2.529811 1.533927 0.000000 5 C 2.522444 2.852026 2.580606 1.548674 0.000000 6 C 1.464103 2.532899 2.864731 2.576921 1.451249 7 C 2.534939 3.891530 4.262778 3.875444 2.522256 8 H 3.075655 4.347944 4.422563 4.036215 2.867107 9 H 2.667835 4.172277 4.839323 4.711419 3.442780 10 H 3.384348 4.607029 4.899703 4.203946 2.684591 11 H 2.836420 3.084154 3.160638 2.176673 1.115322 12 O 4.138116 4.731829 3.968199 3.518591 3.231545 13 H 4.874032 5.276469 4.291124 3.655157 3.585024 14 H 4.539368 5.165529 4.448319 4.267378 4.067851 15 H 3.434977 3.911692 3.465868 2.226359 1.089323 16 H 3.693706 2.989618 2.167210 1.090574 2.155821 17 H 3.794826 3.439963 2.165307 1.090186 2.144476 18 H 2.709927 2.147846 1.094454 2.164342 3.025895 19 H 3.454023 2.168352 1.090696 2.159462 3.484396 20 H 2.156936 1.093989 2.166913 2.767434 3.028229 21 H 2.145511 1.090288 2.176118 3.483641 3.913052 22 H 1.103714 2.192219 2.915274 3.609478 3.226473 23 H 1.099540 2.209076 3.476499 3.915493 3.243052 6 7 8 9 10 6 C 0.000000 7 C 1.460917 0.000000 8 H 2.035304 1.103410 0.000000 9 H 2.145318 1.087244 1.787487 0.000000 10 H 2.121200 1.092274 1.743560 1.807114 0.000000 11 H 1.941533 2.888202 3.539706 3.669820 2.797378 12 O 3.293643 3.408394 2.555708 4.227380 3.865982 13 H 3.976659 4.185216 3.386701 5.084319 4.487063 14 H 3.907661 3.917417 2.958103 4.564973 4.501399 15 H 2.113948 2.620010 2.722914 3.681305 2.476388 16 H 3.334642 4.634475 4.935702 5.457045 4.800445 17 H 3.214988 4.306328 4.201320 5.233886 4.596150 18 H 3.068233 4.274627 4.185789 4.818186 5.042907 19 H 3.920898 5.339859 5.505140 5.903081 5.936484 20 H 2.943297 4.295898 4.937657 4.578375 4.819281 21 H 3.430036 4.662806 5.065026 4.761876 5.483653 22 H 2.046872 2.712046 2.937165 2.670435 3.745876 23 H 2.074020 2.731251 3.510980 2.493350 3.485539 11 12 13 14 15 11 H 0.000000 12 O 4.310504 0.000000 13 H 4.643662 0.965252 0.000000 14 H 5.152455 0.965234 1.527523 0.000000 15 H 1.740831 2.891325 3.093774 3.822266 0.000000 16 H 2.280059 4.518199 4.544168 5.307010 2.764148 17 H 2.963816 3.014570 2.898455 3.767254 2.349536 18 H 3.847610 3.381987 3.756299 3.670445 3.735233 19 H 3.924421 4.831927 5.019090 5.275208 4.331418 20 H 2.865797 5.501433 5.980564 6.045786 4.113359 21 H 4.162678 5.401820 5.983640 5.680654 4.951203 22 H 3.768033 3.886366 4.722551 4.057969 3.978204 23 H 3.241858 5.051650 5.829473 5.433860 4.112607 16 17 18 19 20 16 H 0.000000 17 H 1.752263 0.000000 18 H 3.033550 2.365784 0.000000 19 H 2.366756 2.632852 1.755094 0.000000 20 H 2.837020 3.816024 3.059651 2.529606 0.000000 21 H 3.923378 4.291845 2.507681 2.492519 1.754679 22 H 4.472038 4.197447 2.696798 3.863308 3.071328 23 H 4.462283 4.792639 3.773449 4.334562 2.467610 21 22 23 21 H 0.000000 22 H 2.423655 0.000000 23 H 2.603089 1.717237 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0591172 1.5163365 1.1547144 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.2324510645 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.09D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000107 0.000103 0.000065 Rot= 1.000000 -0.000010 0.000038 -0.000081 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8127948. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 277. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1128 885. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 277. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-14 for 1440 1426. Error on total polarization charges = 0.01036 SCF Done: E(RB3LYP) = -350.921938627 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.96761955D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000087055 0.000016173 -0.000026736 2 6 0.000011938 -0.000058551 -0.000028059 3 6 0.000012001 -0.000000081 -0.000009776 4 6 -0.000095803 0.000109061 0.000140516 5 6 -0.000320050 0.000341628 0.000258346 6 6 0.000135797 0.000042659 0.000078666 7 6 0.000634447 -0.000254989 0.000098128 8 1 0.000076417 0.000041270 0.000061540 9 1 0.000112454 -0.000067530 -0.000002193 10 1 0.000003153 -0.000023493 -0.000001029 11 1 -0.000051142 -0.000012864 0.000041766 12 8 -0.000376161 -0.000330207 -0.000542367 13 1 -0.000199785 0.000037563 -0.000238244 14 1 0.000015172 0.000080473 0.000141541 15 1 -0.000045653 0.000063433 0.000038705 16 1 -0.000003272 -0.000002295 0.000022635 17 1 -0.000009007 0.000013797 -0.000004771 18 1 0.000006590 0.000008471 -0.000009169 19 1 0.000001573 -0.000010584 -0.000002442 20 1 -0.000003693 -0.000009630 0.000001528 21 1 0.000004789 -0.000008696 -0.000007792 22 1 -0.000009338 0.000002979 -0.000008287 23 1 0.000012519 0.000021410 -0.000002507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634447 RMS 0.000150190 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001219( 1) 3 C 2 -0.000291( 2) 1 -0.003829( 23) 4 C 3 -0.000164( 3) 2 -0.001309( 24) 1 -0.006526( 44) 0 5 C 4 0.001068( 4) 3 -0.001791( 25) 2 -0.002633( 45) 0 6 C 1 -0.000105( 5) 2 -0.005364( 26) 3 -0.003038( 46) 0 7 C 6 -0.000217( 6) 1 0.001107( 27) 2 -0.002258( 47) 0 8 H 7 -0.000037( 7) 6 -0.000101( 28) 1 -0.000171( 48) 0 9 H 7 -0.000116( 8) 6 0.000069( 29) 1 -0.000099( 49) 0 10 H 7 -0.000015( 9) 6 0.000008( 30) 1 0.000033( 50) 0 11 H 6 0.000016( 10) 1 -0.000151( 31) 2 -0.000005( 51) 0 12 O 5 -0.000053( 11) 6 -0.004431( 32) 1 0.000914( 52) 0 13 H 12 -0.000298( 12) 5 0.000129( 33) 6 -0.000104( 53) 0 14 H 12 -0.000115( 13) 5 -0.000074( 34) 6 -0.000178( 54) 0 15 H 5 -0.000003( 14) 6 0.000020( 35) 1 0.000158( 55) 0 16 H 4 0.000010( 15) 3 -0.000033( 36) 2 0.000025( 56) 0 17 H 4 -0.000011( 16) 3 0.000027( 37) 2 -0.000004( 57) 0 18 H 3 -0.000001( 17) 2 0.000007( 38) 1 0.000027( 58) 0 19 H 3 -0.000003( 18) 2 0.000003( 39) 1 0.000020( 59) 0 20 H 2 -0.000005( 19) 1 0.000007( 40) 6 0.000016( 60) 0 21 H 2 0.000002( 20) 1 -0.000018( 41) 6 0.000017( 61) 0 22 H 1 -0.000003( 21) 2 0.000020( 42) 3 0.000015( 62) 0 23 H 1 -0.000008( 22) 2 0.000012( 43) 3 0.000044( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006526475 RMS 0.001474607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.99D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.99D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 8.25D-09 Maximum DWI energy std dev = 0.000000029 at pt 51 Maximum DWI gradient std dev = 0.155473496 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 6.23841 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531699 -0.542528 -0.175803 2 6 0 -1.521828 -0.614711 1.348706 3 6 0 -0.078310 -0.621364 1.856065 4 6 0 0.653877 0.670326 1.470823 5 6 0 0.253007 1.221248 0.079878 6 6 0 -0.579258 0.394454 -0.774590 7 6 0 -0.493035 0.525218 -2.226920 8 1 0 0.424870 -0.026041 -2.493758 9 1 0 -1.339027 0.096696 -2.758642 10 1 0 -0.302162 1.558352 -2.525844 11 1 0 -0.472390 2.055615 0.225926 12 8 0 2.473827 -0.765769 -1.179709 13 1 0 3.300589 -0.451932 -0.792781 14 1 0 2.669683 -1.662391 -1.478689 15 1 0 1.076616 1.673490 -0.471227 16 1 0 0.464709 1.446150 2.213544 17 1 0 1.730562 0.499853 1.456582 18 1 0 0.441152 -1.483060 1.425406 19 1 0 -0.053928 -0.745986 2.939339 20 1 0 -2.064211 0.240627 1.762276 21 1 0 -2.055032 -1.511361 1.665624 22 1 0 -1.297935 -1.517778 -0.636471 23 1 0 -2.520466 -0.312512 -0.598423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526249 0.000000 3 C 2.499408 1.530099 0.000000 4 C 2.993181 2.529808 1.533940 0.000000 5 C 2.522192 2.851440 2.580665 1.548851 0.000000 6 C 1.464112 2.532832 2.864120 2.576549 1.451334 7 C 2.534952 3.891395 4.261152 3.874244 2.522371 8 H 3.076985 4.347493 4.419113 4.031783 2.865112 9 H 2.667730 4.172508 4.837410 4.710530 3.443310 10 H 3.383511 4.606726 4.899224 4.204278 2.685450 11 H 2.834409 3.081006 3.158935 2.176527 1.115212 12 O 4.135444 4.730852 3.968650 3.521351 3.235250 13 H 4.872358 5.279031 4.296749 3.659023 3.584526 14 H 4.539076 5.163387 4.444748 4.266693 4.072448 15 H 3.435305 3.911513 3.466483 2.226344 1.089299 16 H 3.694518 2.990221 2.167320 1.090560 2.155905 17 H 3.793888 3.439758 2.165349 1.090191 2.144503 18 H 2.709356 2.147837 1.094453 2.164344 3.026405 19 H 3.453884 2.168428 1.090692 2.159506 3.484356 20 H 2.157094 1.093994 2.166940 2.767235 3.026810 21 H 2.145547 1.090286 2.176187 3.483661 3.912645 22 H 1.103618 2.192393 2.916124 3.610825 3.228133 23 H 1.099625 2.209053 3.476209 3.914614 3.241090 6 7 8 9 10 6 C 0.000000 7 C 1.460752 0.000000 8 H 2.034853 1.103467 0.000000 9 H 2.145314 1.087227 1.787893 0.000000 10 H 2.120927 1.092316 1.743533 1.807131 0.000000 11 H 1.942141 2.891192 3.540487 3.673700 2.801515 12 O 3.291134 3.400819 2.544041 4.216008 3.862607 13 H 3.971135 4.171710 3.368155 5.068692 4.474882 14 H 3.909217 3.917686 2.957564 4.560966 4.505727 15 H 2.114210 2.620075 2.720994 3.681559 2.477042 16 H 3.335397 4.634987 4.932303 5.458673 4.802340 17 H 3.213177 4.302699 4.193636 5.230012 4.594791 18 H 3.066965 4.271460 4.181269 4.813618 5.041337 19 H 3.920440 5.338447 5.501465 5.901575 5.936314 20 H 2.943542 4.296891 4.937658 4.580972 4.819667 21 H 3.429969 4.662552 5.065230 4.761580 5.483074 22 H 2.047487 2.711314 2.939873 2.666800 3.744846 23 H 2.073433 2.732081 3.514166 2.495956 3.483670 11 12 13 14 15 11 H 0.000000 12 O 4.314651 0.000000 13 H 4.643375 0.965268 0.000000 14 H 5.157703 0.965235 1.527653 0.000000 15 H 1.741109 2.898988 3.093036 3.831572 0.000000 16 H 2.280400 4.521427 4.547847 5.306366 2.762989 17 H 2.964441 3.017329 2.903534 3.764713 2.349791 18 H 3.846496 3.381257 3.762972 3.665007 3.736956 19 H 3.922588 4.832856 5.026726 5.270373 4.331739 20 H 2.861546 5.501082 5.982394 6.044426 4.111743 21 H 4.159424 5.400222 5.987388 5.677362 4.951427 22 H 3.767545 3.884174 4.723016 4.058599 3.981205 23 H 3.237622 5.048396 5.825967 5.434582 4.110886 16 17 18 19 20 16 H 0.000000 17 H 1.752385 0.000000 18 H 3.033478 2.365480 0.000000 19 H 2.366691 2.633456 1.755100 0.000000 20 H 2.837669 3.815882 3.059644 2.529847 0.000000 21 H 3.923797 4.291783 2.507875 2.492502 1.754676 22 H 4.473742 4.198036 2.697585 3.863889 3.071345 23 H 4.462210 4.791057 3.773227 4.334452 2.467191 21 22 23 21 H 0.000000 22 H 2.423403 0.000000 23 H 2.603801 1.717177 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0617201 1.5150478 1.1556072 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.2650667064 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.11D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000108 0.000102 0.000063 Rot= 1.000000 -0.000010 0.000038 -0.000081 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8167500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1637 284. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 5.04D-15 for 1443 1428. Error on total polarization charges = 0.01036 SCF Done: E(RB3LYP) = -350.921970199 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.95884651D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000099299 0.000001062 -0.000030486 2 6 0.000011828 -0.000056438 -0.000031548 3 6 0.000006048 0.000006493 0.000001894 4 6 -0.000089829 0.000104729 0.000135697 5 6 -0.000309606 0.000326965 0.000250905 6 6 0.000135764 0.000040654 0.000075135 7 6 0.000610177 -0.000232133 0.000098782 8 1 0.000073510 0.000034154 0.000057605 9 1 0.000103268 -0.000061297 -0.000003029 10 1 0.000008294 -0.000019926 -0.000000979 11 1 -0.000049288 -0.000013541 0.000040099 12 8 -0.000360170 -0.000313275 -0.000520928 13 1 -0.000212117 0.000023072 -0.000242753 14 1 0.000013877 0.000087582 0.000142212 15 1 -0.000044507 0.000060700 0.000037593 16 1 -0.000001944 -0.000001752 0.000021436 17 1 -0.000008737 0.000012559 -0.000005069 18 1 0.000006190 0.000007843 -0.000006336 19 1 0.000000028 -0.000008319 -0.000001012 20 1 -0.000004058 -0.000008863 -0.000000163 21 1 0.000004431 -0.000008144 -0.000007460 22 1 -0.000004768 0.000001076 -0.000007560 23 1 0.000012311 0.000016796 -0.000004034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610177 RMS 0.000144944 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001183( 1) 3 C 2 -0.000283( 2) 1 -0.003700( 23) 4 C 3 -0.000173( 3) 2 -0.001275( 24) 1 -0.006454( 44) 0 5 C 4 0.001040( 4) 3 -0.001788( 25) 2 -0.002596( 45) 0 6 C 1 -0.000090( 5) 2 -0.005260( 26) 3 -0.003023( 46) 0 7 C 6 -0.000208( 6) 1 0.001096( 27) 2 -0.002141( 47) 0 8 H 7 -0.000030( 7) 6 -0.000098( 28) 1 -0.000161( 48) 0 9 H 7 -0.000106( 8) 6 0.000066( 29) 1 -0.000090( 49) 0 10 H 7 -0.000010( 9) 6 0.000004( 30) 1 0.000037( 50) 0 11 H 6 0.000015( 10) 1 -0.000146( 31) 2 -0.000004( 51) 0 12 O 5 -0.000063( 11) 6 -0.004368( 32) 1 0.000884( 52) 0 13 H 12 -0.000310( 12) 5 0.000142( 33) 6 -0.000081( 53) 0 14 H 12 -0.000121( 13) 5 -0.000079( 34) 6 -0.000175( 54) 0 15 H 5 -0.000004( 14) 6 0.000019( 35) 1 0.000152( 55) 0 16 H 4 0.000010( 15) 3 -0.000029( 36) 2 0.000025( 56) 0 17 H 4 -0.000011( 16) 3 0.000025( 37) 2 -0.000002( 57) 0 18 H 3 -0.000002( 17) 2 0.000009( 38) 1 0.000021( 58) 0 19 H 3 -0.000001( 18) 2 0.000000( 39) 1 0.000016( 59) 0 20 H 2 -0.000005( 19) 1 0.000003( 40) 6 0.000016( 60) 0 21 H 2 0.000002( 20) 1 -0.000018( 41) 6 0.000016( 61) 0 22 H 1 0.000000( 21) 2 0.000017( 42) 3 0.000008( 62) 0 23 H 1 -0.000007( 22) 2 0.000015( 43) 3 0.000036( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006454183 RMS 0.001449132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.42D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.61D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 8.14D-09 Maximum DWI energy std dev = 0.000000033 at pt 55 Maximum DWI gradient std dev = 0.169383707 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 6.30932 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530934 -0.542571 -0.176038 2 6 0 -1.521739 -0.615118 1.348461 3 6 0 -0.078284 -0.621293 1.856121 4 6 0 0.653225 0.671078 1.471799 5 6 0 0.250805 1.223531 0.081720 6 6 0 -0.578284 0.394729 -0.774026 7 6 0 -0.488670 0.523650 -2.226147 8 1 0 0.432623 -0.023955 -2.489092 9 1 0 -1.331320 0.090898 -2.759720 10 1 0 -0.301191 1.557197 -2.525929 11 1 0 -0.477301 2.055072 0.229585 12 8 0 2.470866 -0.767188 -1.182768 13 1 0 3.297740 -0.442582 -0.805097 14 1 0 2.671029 -1.666282 -1.471302 15 1 0 1.073252 1.679218 -0.468239 16 1 0 0.464557 1.446063 2.215500 17 1 0 1.729937 0.500872 1.456093 18 1 0 0.441705 -1.482401 1.424925 19 1 0 -0.053984 -0.746652 2.939308 20 1 0 -2.064576 0.239862 1.762190 21 1 0 -2.054648 -1.512087 1.664965 22 1 0 -1.298214 -1.517765 -0.637132 23 1 0 -2.519378 -0.311184 -0.598877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526252 0.000000 3 C 2.499212 1.530137 0.000000 4 C 2.993136 2.529819 1.533959 0.000000 5 C 2.521934 2.850821 2.580732 1.549021 0.000000 6 C 1.464126 2.532756 2.863560 2.576182 1.451414 7 C 2.534973 3.891253 4.259603 3.873043 2.522480 8 H 3.078106 4.346932 4.415735 4.027454 2.863277 9 H 2.667685 4.172754 4.835629 4.709648 3.443800 10 H 3.382792 4.606473 4.898761 4.204514 2.686236 11 H 2.832388 3.077767 3.157176 2.176379 1.115107 12 O 4.132598 4.729814 3.969168 3.524081 3.238914 13 H 4.870505 5.281569 4.302506 3.663053 3.584159 14 H 4.538384 5.160941 4.440998 4.265750 4.076810 15 H 3.435624 3.911311 3.467136 2.226323 1.089276 16 H 3.695417 2.990919 2.167439 1.090546 2.155975 17 H 3.792876 3.439538 2.165396 1.090195 2.144521 18 H 2.708813 2.147822 1.094452 2.164350 3.026998 19 H 3.453753 2.168501 1.090688 2.159557 3.484297 20 H 2.157245 1.094000 2.166972 2.767078 3.025323 21 H 2.145583 1.090284 2.176251 3.483691 3.912210 22 H 1.103525 2.192559 2.916882 3.612026 3.229692 23 H 1.099706 2.209024 3.475935 3.913815 3.239209 6 7 8 9 10 6 C 0.000000 7 C 1.460584 0.000000 8 H 2.034375 1.103536 0.000000 9 H 2.145311 1.087214 1.788275 0.000000 10 H 2.120678 1.092354 1.743526 1.807168 0.000000 11 H 1.942723 2.894133 3.541401 3.677400 2.805664 12 O 3.288531 3.393192 2.532451 4.204724 3.858904 13 H 3.965555 4.158111 3.349624 5.053054 4.462363 14 H 3.910498 3.917817 2.956957 4.557028 4.509672 15 H 2.114471 2.620148 2.719384 3.681794 2.477512 16 H 3.336179 4.635484 4.929012 5.460262 4.804151 17 H 3.211321 4.299027 4.186043 5.226132 4.593234 18 H 3.065841 4.268508 4.176922 4.809381 5.039870 19 H 3.920011 5.337091 5.497872 5.900169 5.936130 20 H 2.943712 4.297773 4.937510 4.583397 4.820048 21 H 3.429909 4.662324 5.065298 4.761366 5.482582 22 H 2.048090 2.710665 2.942282 2.663508 3.743928 23 H 2.072881 2.732898 3.517062 2.498479 3.482058 11 12 13 14 15 11 H 0.000000 12 O 4.318748 0.000000 13 H 4.643252 0.965259 0.000000 14 H 5.162701 0.965240 1.527755 0.000000 15 H 1.741390 2.906679 3.092550 3.840755 0.000000 16 H 2.280756 4.524597 4.551694 5.305442 2.761761 17 H 2.965091 3.020023 2.908796 3.761895 2.350062 18 H 3.845403 3.380693 3.769770 3.659484 3.738818 19 H 3.920644 4.833922 5.034589 5.265443 4.332076 20 H 2.857150 5.500651 5.984241 6.042749 4.110051 21 H 4.156075 5.398586 5.991086 5.673796 4.951640 22 H 3.766996 3.881630 4.723032 4.058668 3.984102 23 H 3.233511 5.044938 5.822255 5.434863 4.109228 16 17 18 19 20 16 H 0.000000 17 H 1.752504 0.000000 18 H 3.033387 2.365140 0.000000 19 H 2.366597 2.634126 1.755104 0.000000 20 H 2.838473 3.815777 3.059638 2.530079 0.000000 21 H 3.924301 4.291703 2.508042 2.492488 1.754674 22 H 4.475393 4.198355 2.698267 3.864407 3.071369 23 H 4.462343 4.789470 3.773001 4.334346 2.466807 21 22 23 21 H 0.000000 22 H 2.423195 0.000000 23 H 2.604443 1.717131 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0643638 1.5137631 1.1565204 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.2990330740 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.13D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000107 0.000098 0.000065 Rot= 1.000000 -0.000011 0.000038 -0.000081 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8157603. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1636 284. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 6.96D-15 for 1454 1427. Error on total polarization charges = 0.01036 SCF Done: E(RB3LYP) = -350.922000706 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.94877263D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.42D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 6.90D-03 1.44D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.71D-05 1.41D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.65D-07 5.69D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.64D-10 1.35D-06. 35 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.36D-13 7.44D-08. 4 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 4.24D-16 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 369 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110074 -0.000012479 -0.000034089 2 6 0.000011819 -0.000054824 -0.000034821 3 6 0.000000644 0.000012540 0.000012687 4 6 -0.000084096 0.000100673 0.000130999 5 6 -0.000300234 0.000313771 0.000243809 6 6 0.000135438 0.000038956 0.000071446 7 6 0.000588330 -0.000211545 0.000097735 8 1 0.000068455 0.000029390 0.000054140 9 1 0.000096298 -0.000054739 -0.000002823 10 1 0.000012005 -0.000017435 -0.000000788 11 1 -0.000046755 -0.000014549 0.000038148 12 8 -0.000362433 -0.000309021 -0.000511149 13 1 -0.000203373 0.000018546 -0.000235820 14 1 0.000010916 0.000095857 0.000143522 15 1 -0.000043552 0.000057536 0.000036462 16 1 -0.000000702 -0.000001250 0.000020138 17 1 -0.000008448 0.000011295 -0.000005306 18 1 0.000005781 0.000007237 -0.000003627 19 1 -0.000001414 -0.000006145 0.000000296 20 1 -0.000004377 -0.000008200 -0.000001692 21 1 0.000004128 -0.000007639 -0.000007151 22 1 -0.000000666 -0.000000524 -0.000006818 23 1 0.000012164 0.000012548 -0.000005297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588330 RMS 0.000141125 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001149( 1) 3 C 2 -0.000277( 2) 1 -0.003585( 23) 4 C 3 -0.000176( 3) 2 -0.001251( 24) 1 -0.006353( 44) 0 5 C 4 0.001015( 4) 3 -0.001773( 25) 2 -0.002543( 45) 0 6 C 1 -0.000080( 5) 2 -0.005152( 26) 3 -0.002976( 46) 0 7 C 6 -0.000200( 6) 1 0.001086( 27) 2 -0.002024( 47) 0 8 H 7 -0.000026( 7) 6 -0.000095( 28) 1 -0.000148( 48) 0 9 H 7 -0.000098( 8) 6 0.000062( 29) 1 -0.000079( 49) 0 10 H 7 -0.000006( 9) 6 0.000001( 30) 1 0.000039( 50) 0 11 H 6 0.000012( 10) 1 -0.000141( 31) 2 -0.000003( 51) 0 12 O 5 -0.000072( 11) 6 -0.004293( 32) 1 0.000848( 52) 0 13 H 12 -0.000298( 12) 5 0.000144( 33) 6 -0.000075( 53) 0 14 H 12 -0.000129( 13) 5 -0.000087( 34) 6 -0.000172( 54) 0 15 H 5 -0.000005( 14) 6 0.000018( 35) 1 0.000146( 55) 0 16 H 4 0.000009( 15) 3 -0.000026( 36) 2 0.000025( 56) 0 17 H 4 -0.000010( 16) 3 0.000023( 37) 2 -0.000001( 57) 0 18 H 3 -0.000002( 17) 2 0.000011( 38) 1 0.000016( 58) 0 19 H 3 0.000000( 18) 2 -0.000003( 39) 1 0.000012( 59) 0 20 H 2 -0.000005( 19) 1 -0.000000( 40) 6 0.000016( 60) 0 21 H 2 0.000002( 20) 1 -0.000017( 41) 6 0.000015( 61) 0 22 H 1 0.000003( 21) 2 0.000013( 42) 3 0.000002( 62) 0 23 H 1 -0.000007( 22) 2 0.000018( 43) 3 0.000027( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006352816 RMS 0.001419765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 8.84D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 5.89D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 9.40D-09 Maximum DWI energy std dev = 0.000000023 at pt 71 Maximum DWI gradient std dev = 0.131727270 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 6.38023 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530079 -0.542719 -0.176304 2 6 0 -1.521649 -0.615518 1.348191 3 6 0 -0.078299 -0.621171 1.856264 4 6 0 0.652601 0.671815 1.472756 5 6 0 0.248664 1.225736 0.083526 6 6 0 -0.577303 0.394997 -0.773482 7 6 0 -0.484417 0.522218 -2.225378 8 1 0 0.439829 -0.022282 -2.484630 9 1 0 -1.324025 0.085763 -2.760688 10 1 0 -0.299785 1.556073 -2.525975 11 1 0 -0.482034 2.054536 0.233098 12 8 0 2.467844 -0.768642 -1.185794 13 1 0 3.294722 -0.432684 -0.818422 14 1 0 2.672649 -1.670196 -1.462946 15 1 0 1.069984 1.684716 -0.465323 16 1 0 0.464492 1.446028 2.217381 17 1 0 1.729325 0.501811 1.455587 18 1 0 0.442230 -1.481765 1.424694 19 1 0 -0.054176 -0.747124 2.939382 20 1 0 -2.064975 0.239140 1.761962 21 1 0 -2.054286 -1.512778 1.664317 22 1 0 -1.298119 -1.517850 -0.637709 23 1 0 -2.518221 -0.310239 -0.599443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526256 0.000000 3 C 2.499030 1.530173 0.000000 4 C 2.993089 2.529843 1.533984 0.000000 5 C 2.521680 2.850193 2.580808 1.549179 0.000000 6 C 1.464143 2.532671 2.863069 2.575826 1.451486 7 C 2.534995 3.891103 4.258177 3.871871 2.522574 8 H 3.078922 4.346245 4.412538 4.023425 2.861733 9 H 2.667674 4.172976 4.834028 4.708774 3.444189 10 H 3.382233 4.606291 4.898313 4.204617 2.686897 11 H 2.830502 3.074641 3.155484 2.176250 1.114989 12 O 4.129588 4.728698 3.969725 3.526743 3.242449 13 H 4.868585 5.284418 4.308915 3.667454 3.583620 14 H 4.537573 5.158195 4.436815 4.264266 4.080895 15 H 3.435888 3.911070 3.467771 2.226281 1.089249 16 H 3.696370 2.991692 2.167566 1.090530 2.156026 17 H 3.791810 3.439301 2.165442 1.090198 2.144522 18 H 2.708321 2.147803 1.094452 2.164364 3.027665 19 H 3.453632 2.168569 1.090684 2.159610 3.484222 20 H 2.157382 1.094007 2.167005 2.766960 3.023813 21 H 2.145623 1.090282 2.176311 3.483731 3.911769 22 H 1.103440 2.192708 2.917515 3.613033 3.231096 23 H 1.099781 2.208988 3.475686 3.913125 3.237486 6 7 8 9 10 6 C 0.000000 7 C 1.460416 0.000000 8 H 2.033890 1.103596 0.000000 9 H 2.145275 1.087194 1.788592 0.000000 10 H 2.120459 1.092384 1.743544 1.807199 0.000000 11 H 1.943283 2.896913 3.542464 3.680729 2.809656 12 O 3.285876 3.385690 2.521284 4.193873 3.854887 13 H 3.959754 4.144062 3.330930 5.037262 4.448750 14 H 3.911850 3.918552 2.957185 4.554221 4.513780 15 H 2.114685 2.620183 2.718187 3.681933 2.477722 16 H 3.336954 4.635942 4.925997 5.461710 4.805794 17 H 3.209469 4.295413 4.178850 5.222357 4.591469 18 H 3.064907 4.265869 4.172878 4.805644 5.038534 19 H 3.919625 5.335830 5.494484 5.898900 5.935922 20 H 2.943796 4.298509 4.937199 4.585509 4.820437 21 H 3.429861 4.662127 5.065171 4.761227 5.482214 22 H 2.048656 2.710107 2.944199 2.660693 3.743157 23 H 2.072392 2.733680 3.519504 2.500780 3.480820 11 12 13 14 15 11 H 0.000000 12 O 4.322658 0.000000 13 H 4.642827 0.965171 0.000000 14 H 5.167419 0.965173 1.527685 0.000000 15 H 1.741642 2.914113 3.091524 3.849575 0.000000 16 H 2.281134 4.527668 4.555860 5.303925 2.760523 17 H 2.965728 3.022640 2.914595 3.758365 2.350295 18 H 3.844423 3.380282 3.777413 3.653593 3.740700 19 H 3.918716 4.835094 5.043321 5.260051 4.332389 20 H 2.852856 5.500122 5.986325 6.040752 4.108340 21 H 4.152842 5.396901 5.995205 5.669962 4.951808 22 H 3.766463 3.878684 4.722756 4.058476 3.986735 23 H 3.229759 5.041308 5.818354 5.435094 4.107682 16 17 18 19 20 16 H 0.000000 17 H 1.752620 0.000000 18 H 3.033285 2.364771 0.000000 19 H 2.366478 2.634837 1.755106 0.000000 20 H 2.839399 3.815702 3.059631 2.530286 0.000000 21 H 3.924877 4.291603 2.508181 2.492480 1.754670 22 H 4.476931 4.198373 2.698818 3.864841 3.071401 23 H 4.462684 4.787924 3.772780 4.334244 2.466472 21 22 23 21 H 0.000000 22 H 2.423043 0.000000 23 H 2.604985 1.717101 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0669901 1.5125080 1.1574390 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.3344300915 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.16D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000104 0.000098 0.000058 Rot= 1.000000 -0.000006 0.000035 -0.000081 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8167500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 848. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1266 550. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1513 1090. Error on total polarization charges = 0.01035 SCF Done: E(RB3LYP) = -350.922030320 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.93674573D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000117967 -0.000025131 -0.000037330 2 6 0.000011693 -0.000052447 -0.000037292 3 6 -0.000004320 0.000018639 0.000023446 4 6 -0.000079343 0.000096372 0.000125852 5 6 -0.000282659 0.000291574 0.000236093 6 6 0.000131592 0.000035830 0.000069049 7 6 0.000559440 -0.000185584 0.000097595 8 1 0.000072234 0.000021590 0.000050972 9 1 0.000086340 -0.000052701 -0.000006772 10 1 0.000016349 -0.000014807 -0.000000397 11 1 -0.000049929 -0.000010070 0.000038394 12 8 -0.000431410 -0.000274002 -0.000509723 13 1 -0.000131451 0.000051975 -0.000196346 14 1 0.000012199 0.000034493 0.000120979 15 1 -0.000039236 0.000059274 0.000034132 16 1 -0.000000068 -0.000000543 0.000020224 17 1 -0.000007523 0.000010377 -0.000005633 18 1 0.000005596 0.000007249 -0.000001371 19 1 -0.000002732 -0.000004414 0.000001202 20 1 -0.000004697 -0.000008002 -0.000003115 21 1 0.000004021 -0.000007523 -0.000007213 22 1 0.000002607 -0.000001250 -0.000006096 23 1 0.000013330 0.000009101 -0.000006650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559440 RMS 0.000136183 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001122( 1) 3 C 2 -0.000273( 2) 1 -0.003493( 23) 4 C 3 -0.000155( 3) 2 -0.001228( 24) 1 -0.006156( 44) 0 5 C 4 0.001001( 4) 3 -0.001695( 25) 2 -0.002453( 45) 0 6 C 1 -0.000092( 5) 2 -0.005048( 26) 3 -0.002933( 46) 0 7 C 6 -0.000190( 6) 1 0.001073( 27) 2 -0.001933( 47) 0 8 H 7 -0.000017( 7) 6 -0.000096( 28) 1 -0.000150( 48) 0 9 H 7 -0.000088( 8) 6 0.000063( 29) 1 -0.000079( 49) 0 10 H 7 -0.000001( 9) 6 -0.000003( 30) 1 0.000042( 50) 0 11 H 6 0.000017( 10) 1 -0.000142( 31) 2 -0.000010( 51) 0 12 O 5 -0.000080( 11) 6 -0.004135( 32) 1 0.000840( 52) 0 13 H 12 -0.000220( 12) 5 0.000107( 33) 6 -0.000133( 53) 0 14 H 12 -0.000066( 13) 5 -0.000054( 34) 6 -0.000170( 54) 0 15 H 5 0.000000( 14) 6 0.000019( 35) 1 0.000143( 55) 0 16 H 4 0.000010( 15) 3 -0.000024( 36) 2 0.000025( 56) 0 17 H 4 -0.000009( 16) 3 0.000022( 37) 2 0.000001( 57) 0 18 H 3 -0.000003( 17) 2 0.000013( 38) 1 0.000012( 58) 0 19 H 3 0.000001( 18) 2 -0.000006( 39) 1 0.000009( 59) 0 20 H 2 -0.000005( 19) 1 -0.000003( 40) 6 0.000016( 60) 0 21 H 2 0.000002( 20) 1 -0.000017( 41) 6 0.000014( 61) 0 22 H 1 0.000004( 21) 2 0.000010( 42) 3 -0.000004( 62) 0 23 H 1 -0.000009( 22) 2 0.000022( 43) 3 0.000021( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006155700 RMS 0.001379483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.01D-06 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.33D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.04D-07 Maximum DWI energy std dev = 0.000000022 at pt 64 Maximum DWI gradient std dev = 0.102673634 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 91 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 6.45114 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529137 -0.542954 -0.176605 2 6 0 -1.521558 -0.615919 1.347891 3 6 0 -0.078350 -0.621007 1.856481 4 6 0 0.652000 0.672544 1.473714 5 6 0 0.246531 1.227914 0.085341 6 6 0 -0.576299 0.395261 -0.772950 7 6 0 -0.480178 0.520875 -2.224611 8 1 0 0.446898 -0.020736 -2.480188 9 1 0 -1.316826 0.080892 -2.761669 10 1 0 -0.298145 1.554995 -2.525995 11 1 0 -0.486840 2.053914 0.236643 12 8 0 2.464769 -0.770068 -1.188835 13 1 0 3.291712 -0.423001 -0.831781 14 1 0 2.673945 -1.674195 -1.454390 15 1 0 1.066684 1.690292 -0.462372 16 1 0 0.464525 1.446021 2.219243 17 1 0 1.728727 0.502685 1.455044 18 1 0 0.442740 -1.481133 1.424657 19 1 0 -0.054484 -0.747453 2.939544 20 1 0 -2.065420 0.238429 1.761616 21 1 0 -2.053926 -1.513464 1.663657 22 1 0 -1.297739 -1.518016 -0.638240 23 1 0 -2.516981 -0.309564 -0.600119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526260 0.000000 3 C 2.498863 1.530209 0.000000 4 C 2.993050 2.529886 1.534014 0.000000 5 C 2.521426 2.849542 2.580890 1.549329 0.000000 6 C 1.464164 2.532581 2.862632 2.575481 1.451559 7 C 2.535030 3.890956 4.256838 3.870716 2.522675 8 H 3.079597 4.345486 4.409411 4.019458 2.860282 9 H 2.667736 4.173241 4.832576 4.707951 3.444592 10 H 3.381770 4.606148 4.897896 4.204660 2.687513 11 H 2.828583 3.071404 3.153719 2.176117 1.114899 12 O 4.126436 4.727530 3.970343 3.529367 3.245926 13 H 4.866645 5.287321 4.315470 3.672004 3.583262 14 H 4.536335 5.155092 4.432403 4.262539 4.084770 15 H 3.436181 3.910838 3.468470 2.226253 1.089235 16 H 3.697404 2.992554 2.167699 1.090517 2.156068 17 H 3.790688 3.439057 2.165493 1.090202 2.144516 18 H 2.707863 2.147779 1.094451 2.164376 3.028400 19 H 3.453521 2.168633 1.090680 2.159669 3.484130 20 H 2.157512 1.094013 2.167044 2.766896 3.022266 21 H 2.145660 1.090280 2.176364 3.483783 3.911309 22 H 1.103358 2.192849 2.918076 3.613916 3.232410 23 H 1.099850 2.208950 3.475457 3.912514 3.235845 6 7 8 9 10 6 C 0.000000 7 C 1.460253 0.000000 8 H 2.033383 1.103690 0.000000 9 H 2.145277 1.087196 1.788933 0.000000 10 H 2.120264 1.092416 1.743593 1.807273 0.000000 11 H 1.943813 2.899659 3.543615 3.683961 2.813662 12 O 3.283146 3.378177 2.510158 4.183109 3.850663 13 H 3.954052 4.130138 3.312405 5.021653 4.435076 14 H 3.912939 3.919192 2.957351 4.551435 4.517668 15 H 2.114937 2.620268 2.717229 3.682126 2.477822 16 H 3.337758 4.636399 4.923041 5.463174 4.807371 17 H 3.207591 4.291789 4.171703 5.218618 4.589579 18 H 3.064110 4.263446 4.169004 4.802221 5.037324 19 H 3.919272 5.334638 5.491174 5.897753 5.935718 20 H 2.943824 4.299159 4.936780 4.587517 4.820810 21 H 3.429820 4.661957 5.064958 4.761176 5.481915 22 H 2.049208 2.709623 2.945909 2.658162 3.742487 23 H 2.071930 2.734441 3.521741 2.503023 3.479772 11 12 13 14 15 11 H 0.000000 12 O 4.326529 0.000000 13 H 4.642639 0.965287 0.000000 14 H 5.171939 0.965256 1.527993 0.000000 15 H 1.741918 2.921603 3.090829 3.858388 0.000000 16 H 2.281519 4.530676 4.560152 5.302157 2.759225 17 H 2.966404 3.025187 2.920512 3.754604 2.350574 18 H 3.843443 3.380023 3.785209 3.647528 3.742743 19 H 3.916665 4.836389 5.052246 5.254506 4.332742 20 H 2.848410 5.499530 5.988494 6.038410 4.106592 21 H 4.149495 5.395178 5.999347 5.665758 4.951995 22 H 3.765855 3.875441 4.722243 4.057680 3.989319 23 H 3.226092 5.037508 5.814418 5.434861 4.106221 16 17 18 19 20 16 H 0.000000 17 H 1.752738 0.000000 18 H 3.033163 2.364365 0.000000 19 H 2.366333 2.635607 1.755107 0.000000 20 H 2.840479 3.815674 3.059624 2.530483 0.000000 21 H 3.925535 4.291484 2.508287 2.492474 1.754667 22 H 4.478426 4.198162 2.699291 3.865228 3.071439 23 H 4.463212 4.786385 3.772564 4.334150 2.466170 21 22 23 21 H 0.000000 22 H 2.422925 0.000000 23 H 2.605471 1.717080 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0696268 1.5112597 1.1583687 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.3682871156 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.18D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000105 0.000094 0.000063 Rot= 1.000000 -0.000006 0.000037 -0.000080 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8197227. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1639 211. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 1446 1431. Error on total polarization charges = 0.01035 SCF Done: E(RB3LYP) = -350.922058966 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.92352032D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000125824 -0.000035359 -0.000040448 2 6 0.000011590 -0.000051172 -0.000039745 3 6 -0.000008702 0.000023582 0.000032124 4 6 -0.000073269 0.000092677 0.000121133 5 6 -0.000275118 0.000282884 0.000226926 6 6 0.000131742 0.000035448 0.000063647 7 6 0.000540351 -0.000170897 0.000092347 8 1 0.000060798 0.000022290 0.000049848 9 1 0.000086940 -0.000044815 -0.000002225 10 1 0.000018180 -0.000015796 -0.000000115 11 1 -0.000044953 -0.000014259 0.000036175 12 8 -0.000326753 -0.000290823 -0.000476413 13 1 -0.000224130 -0.000010321 -0.000241732 14 1 0.000005706 0.000119617 0.000151790 15 1 -0.000041413 0.000054500 0.000034919 16 1 0.000001101 -0.000000428 0.000018676 17 1 -0.000007883 0.000009635 -0.000005689 18 1 0.000005202 0.000006918 0.000000935 19 1 -0.000003866 -0.000002628 0.000002055 20 1 -0.000004939 -0.000007669 -0.000004288 21 1 0.000003877 -0.000007093 -0.000007030 22 1 0.000005806 -0.000002075 -0.000005369 23 1 0.000013908 0.000005784 -0.000007518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540351 RMS 0.000132144 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001077( 1) 3 C 2 -0.000255( 2) 1 -0.003319( 23) 4 C 3 -0.000192( 3) 2 -0.001164( 24) 1 -0.006194( 44) 0 5 C 4 0.000954( 4) 3 -0.001758( 25) 2 -0.002476( 45) 0 6 C 1 -0.000054( 5) 2 -0.004912( 26) 3 -0.002906( 46) 0 7 C 6 -0.000185( 6) 1 0.001059( 27) 2 -0.001811( 47) 0 8 H 7 -0.000021( 7) 6 -0.000091( 28) 1 -0.000129( 48) 0 9 H 7 -0.000088( 8) 6 0.000056( 29) 1 -0.000063( 49) 0 10 H 7 -0.000001( 9) 6 -0.000004( 30) 1 0.000046( 50) 0 11 H 6 0.000012( 10) 1 -0.000135( 31) 2 -0.000004( 51) 0 12 O 5 -0.000086( 11) 6 -0.004164( 32) 1 0.000755( 52) 0 13 H 12 -0.000316( 12) 5 0.000168( 33) 6 -0.000030( 53) 0 14 H 12 -0.000152( 13) 5 -0.000108( 34) 6 -0.000170( 54) 0 15 H 5 -0.000005( 14) 6 0.000017( 35) 1 0.000139( 55) 0 16 H 4 0.000009( 15) 3 -0.000021( 36) 2 0.000025( 56) 0 17 H 4 -0.000010( 16) 3 0.000020( 37) 2 0.000001( 57) 0 18 H 3 -0.000004( 17) 2 0.000014( 38) 1 0.000008( 58) 0 19 H 3 0.000002( 18) 2 -0.000008( 39) 1 0.000005( 59) 0 20 H 2 -0.000005( 19) 1 -0.000006( 40) 6 0.000016( 60) 0 21 H 2 0.000001( 20) 1 -0.000016( 41) 6 0.000014( 61) 0 22 H 1 0.000005( 21) 2 0.000008( 42) 3 -0.000009( 62) 0 23 H 1 -0.000009( 22) 2 0.000024( 43) 3 0.000015( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006194187 RMS 0.001364696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.50D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.53D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.31D-05 PEZero: N= 4 I= 3 D= 1.85D-04 Err= 2.65D-06 PEZero: N= 4 I= 2 D= 5.54D-04 Err= 3.27D-09 PEZero: N= 4 I= 1 D= 9.23D-04 Err= 2.12D-06 Maximum DWI energy std dev = 0.000000039 at pt 80 Maximum DWI gradient std dev = 0.205370864 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 92 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 6.52206 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528103 -0.543277 -0.176941 2 6 0 -1.521462 -0.616326 1.347560 3 6 0 -0.078432 -0.620800 1.856771 4 6 0 0.651420 0.673269 1.474666 5 6 0 0.244386 1.230076 0.087166 6 6 0 -0.575269 0.395524 -0.772429 7 6 0 -0.475944 0.519617 -2.223836 8 1 0 0.453789 -0.019308 -2.475780 9 1 0 -1.309705 0.076289 -2.762611 10 1 0 -0.296280 1.553950 -2.525993 11 1 0 -0.491700 2.053208 0.240212 12 8 0 2.461653 -0.771462 -1.191886 13 1 0 3.288586 -0.413891 -0.845358 14 1 0 2.674873 -1.678069 -1.445526 15 1 0 1.063329 1.695903 -0.459392 16 1 0 0.464658 1.446048 2.221079 17 1 0 1.728137 0.503502 1.454447 18 1 0 0.443239 -1.480508 1.424823 19 1 0 -0.054907 -0.747631 2.939792 20 1 0 -2.065909 0.237724 1.761149 21 1 0 -2.053563 -1.514148 1.662982 22 1 0 -1.297063 -1.518263 -0.638726 23 1 0 -2.515653 -0.309162 -0.600907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526265 0.000000 3 C 2.498708 1.530246 0.000000 4 C 2.993011 2.529947 1.534047 0.000000 5 C 2.521160 2.848862 2.580979 1.549474 0.000000 6 C 1.464187 2.532484 2.862246 2.575140 1.451624 7 C 2.535066 3.890802 4.255575 3.869558 2.522768 8 H 3.080114 4.344649 4.406365 4.015564 2.858934 9 H 2.667817 4.173495 4.831217 4.707113 3.444945 10 H 3.381389 4.606038 4.897511 4.204642 2.688088 11 H 2.826638 3.068068 3.151884 2.175967 1.114806 12 O 4.123146 4.726316 3.971025 3.531953 3.249369 13 H 4.864567 5.290221 4.322166 3.676830 3.583209 14 H 4.534542 5.151491 4.427604 4.260361 4.088242 15 H 3.436456 3.910579 3.469199 2.226214 1.089215 16 H 3.698514 2.993509 2.167839 1.090504 2.156096 17 H 3.789495 3.438798 2.165550 1.090205 2.144501 18 H 2.707442 2.147751 1.094449 2.164389 3.029213 19 H 3.453418 2.168693 1.090676 2.159734 3.484018 20 H 2.157636 1.094020 2.167088 2.766884 3.020669 21 H 2.145697 1.090278 2.176412 3.483847 3.910822 22 H 1.103278 2.192983 2.918562 3.614668 3.233627 23 H 1.099915 2.208911 3.475248 3.911972 3.234271 6 7 8 9 10 6 C 0.000000 7 C 1.460085 0.000000 8 H 2.032843 1.103776 0.000000 9 H 2.145258 1.087186 1.789223 0.000000 10 H 2.120088 1.092439 1.743636 1.807346 0.000000 11 H 1.944310 2.902358 3.544839 3.687043 2.817683 12 O 3.280350 3.370650 2.499127 4.172409 3.846242 13 H 3.948398 4.116228 3.293941 5.006038 4.421335 14 H 3.913601 3.919597 2.957385 4.548554 4.521185 15 H 2.115179 2.620358 2.716489 3.682290 2.477808 16 H 3.338583 4.636839 4.920150 5.464592 4.808884 17 H 3.205669 4.288123 4.164611 5.214841 4.587549 18 H 3.063457 4.261233 4.165324 4.799066 5.036246 19 H 3.918950 5.333502 5.487955 5.896674 5.935516 20 H 2.943795 4.299716 4.936245 4.589370 4.821165 21 H 3.429785 4.661806 5.064653 4.761164 5.481677 22 H 2.049742 2.709200 2.947391 2.655869 3.741902 23 H 2.071495 2.735175 3.523741 2.505164 3.478902 11 12 13 14 15 11 H 0.000000 12 O 4.330353 0.000000 13 H 4.642801 0.965276 0.000000 14 H 5.176034 0.965263 1.528067 0.000000 15 H 1.742190 2.929121 3.090627 3.866940 0.000000 16 H 2.281907 4.533615 4.564754 5.299920 2.757854 17 H 2.967091 3.027649 2.926725 3.750388 2.350866 18 H 3.842469 3.379927 3.793071 3.641170 3.744912 19 H 3.914489 4.837810 5.061392 5.248660 4.333101 20 H 2.843830 5.498881 5.990751 6.035565 4.104780 21 H 4.146049 5.393424 6.003406 5.661077 4.952163 22 H 3.765175 3.871904 4.721282 4.056198 3.991801 23 H 3.222524 5.033542 5.810328 5.434046 4.104805 16 17 18 19 20 16 H 0.000000 17 H 1.752853 0.000000 18 H 3.033020 2.363924 0.000000 19 H 2.366162 2.636443 1.755104 0.000000 20 H 2.841716 3.815689 3.059618 2.530662 0.000000 21 H 3.926279 4.291346 2.508361 2.492472 1.754664 22 H 4.479875 4.197706 2.699687 3.865568 3.071484 23 H 4.463924 4.784836 3.772357 4.334060 2.465901 21 22 23 21 H 0.000000 22 H 2.422843 0.000000 23 H 2.605900 1.717067 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0722915 1.5100232 1.1593152 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.4045669056 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.20D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000103 0.000088 0.000067 Rot= 1.000000 -0.000006 0.000038 -0.000078 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8217075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1433 701. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1448 1433. Error on total polarization charges = 0.01035 SCF Done: E(RB3LYP) = -350.922086851 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.90897592D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000133246 -0.000044543 -0.000043292 2 6 0.000011720 -0.000050345 -0.000042455 3 6 -0.000012539 0.000027854 0.000039786 4 6 -0.000068234 0.000089094 0.000116583 5 6 -0.000267831 0.000272705 0.000220860 6 6 0.000131367 0.000034330 0.000060340 7 6 0.000521828 -0.000154685 0.000090600 8 1 0.000056195 0.000019505 0.000046392 9 1 0.000080445 -0.000039868 -0.000002135 10 1 0.000019311 -0.000013658 0.000000078 11 1 -0.000042629 -0.000014675 0.000034336 12 8 -0.000328204 -0.000291831 -0.000466951 13 1 -0.000210089 -0.000014887 -0.000234485 14 1 0.000000149 0.000130260 0.000154557 15 1 -0.000040277 0.000051269 0.000033634 16 1 0.000002145 -0.000000107 0.000017282 17 1 -0.000007563 0.000008417 -0.000005806 18 1 0.000004792 0.000006361 0.000002935 19 1 -0.000004866 -0.000000962 0.000002881 20 1 -0.000005047 -0.000007196 -0.000005322 21 1 0.000003660 -0.000006679 -0.000006756 22 1 0.000008618 -0.000003022 -0.000004730 23 1 0.000013804 0.000002662 -0.000008333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521828 RMS 0.000129176 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001043( 1) 3 C 2 -0.000249( 2) 1 -0.003206( 23) 4 C 3 -0.000195( 3) 2 -0.001139( 24) 1 -0.006071( 44) 0 5 C 4 0.000925( 4) 3 -0.001737( 25) 2 -0.002416( 45) 0 6 C 1 -0.000045( 5) 2 -0.004784( 26) 3 -0.002836( 46) 0 7 C 6 -0.000176( 6) 1 0.001042( 27) 2 -0.001707( 47) 0 8 H 7 -0.000018( 7) 6 -0.000085( 28) 1 -0.000119( 48) 0 9 H 7 -0.000081( 8) 6 0.000052( 29) 1 -0.000055( 49) 0 10 H 7 0.000001( 9) 6 -0.000006( 30) 1 0.000045( 50) 0 11 H 6 0.000010( 10) 1 -0.000129( 31) 2 -0.000003( 51) 0 12 O 5 -0.000091( 11) 6 -0.004087( 32) 1 0.000706( 52) 0 13 H 12 -0.000300( 12) 5 0.000173( 33) 6 -0.000027( 53) 0 14 H 12 -0.000161( 13) 5 -0.000122( 34) 6 -0.000167( 54) 0 15 H 5 -0.000006( 14) 6 0.000016( 35) 1 0.000132( 55) 0 16 H 4 0.000008( 15) 3 -0.000017( 36) 2 0.000025( 56) 0 17 H 4 -0.000009( 16) 3 0.000018( 37) 2 0.000002( 57) 0 18 H 3 -0.000004( 17) 2 0.000015( 38) 1 0.000004( 58) 0 19 H 3 0.000003( 18) 2 -0.000010( 39) 1 0.000002( 59) 0 20 H 2 -0.000005( 19) 1 -0.000008( 40) 6 0.000016( 60) 0 21 H 2 0.000001( 20) 1 -0.000016( 41) 6 0.000013( 61) 0 22 H 1 0.000007( 21) 2 0.000005( 42) 3 -0.000014( 62) 0 23 H 1 -0.000009( 22) 2 0.000026( 43) 3 0.000009( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006070567 RMS 0.001331945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.40D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.60D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.17D-05 PEZero: N= 4 I= 3 D= 1.85D-04 Err= 3.45D-06 PEZero: N= 4 I= 2 D= 5.54D-04 Err= 2.98D-09 PEZero: N= 4 I= 1 D= 9.23D-04 Err= 2.76D-06 Maximum DWI energy std dev = 0.000000046 at pt 73 Maximum DWI gradient std dev = 0.206801107 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 93 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 6.59297 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526979 -0.543685 -0.177313 2 6 0 -1.521363 -0.616739 1.347198 3 6 0 -0.078547 -0.620552 1.857130 4 6 0 0.650860 0.673987 1.475611 5 6 0 0.242244 1.232214 0.088993 6 6 0 -0.574215 0.395785 -0.771920 7 6 0 -0.471746 0.518455 -2.223062 8 1 0 0.460448 -0.018025 -2.471478 9 1 0 -1.302749 0.072016 -2.763505 10 1 0 -0.294209 1.552959 -2.525958 11 1 0 -0.496558 2.052460 0.243765 12 8 0 2.458503 -0.772833 -1.194912 13 1 0 3.285578 -0.405169 -0.859422 14 1 0 2.675353 -1.681927 -1.436292 15 1 0 1.059966 1.701487 -0.456405 16 1 0 0.464887 1.446105 2.222884 17 1 0 1.727553 0.504253 1.453800 18 1 0 0.443725 -1.479894 1.425184 19 1 0 -0.055444 -0.747663 2.940124 20 1 0 -2.066436 0.237030 1.760564 21 1 0 -2.053204 -1.514827 1.662294 22 1 0 -1.296094 -1.518588 -0.639169 23 1 0 -2.514244 -0.309037 -0.601804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526270 0.000000 3 C 2.498564 1.530282 0.000000 4 C 2.992969 2.530023 1.534087 0.000000 5 C 2.520890 2.848160 2.581077 1.549611 0.000000 6 C 1.464213 2.532381 2.861911 2.574801 1.451685 7 C 2.535103 3.890644 4.254399 3.868412 2.522861 8 H 3.080484 4.343768 4.403454 4.011814 2.857747 9 H 2.667913 4.173734 4.829968 4.706279 3.445259 10 H 3.381090 4.605956 4.897154 4.204557 2.688611 11 H 2.824720 3.064704 3.150028 2.175822 1.114714 12 O 4.119719 4.725042 3.971747 3.534481 3.252756 13 H 4.862630 5.293451 4.329363 3.682214 3.583629 14 H 4.532132 5.147317 4.422343 4.257709 4.091300 15 H 3.436710 3.910296 3.469946 2.226165 1.089194 16 H 3.699694 2.994552 2.167987 1.090490 2.156110 17 H 3.788230 3.438524 2.165609 1.090208 2.144474 18 H 2.707058 2.147718 1.094447 2.164406 3.030105 19 H 3.453322 2.168750 1.090673 2.159803 3.483889 20 H 2.157752 1.094028 2.167135 2.766916 3.019030 21 H 2.145735 1.090276 2.176455 3.483922 3.910318 22 H 1.103202 2.193109 2.918972 3.615288 3.234751 23 H 1.099975 2.208869 3.475057 3.911505 3.232782 6 7 8 9 10 6 C 0.000000 7 C 1.459918 0.000000 8 H 2.032306 1.103860 0.000000 9 H 2.145228 1.087177 1.789484 0.000000 10 H 2.119930 1.092458 1.743693 1.807421 0.000000 11 H 1.944792 2.904999 3.546168 3.689956 2.821668 12 O 3.277494 3.363164 2.488288 4.161883 3.841668 13 H 3.942993 4.102448 3.275662 4.990590 4.407548 14 H 3.913819 3.919811 2.957362 4.545670 4.524396 15 H 2.115409 2.620454 2.716001 3.682432 2.477680 16 H 3.339424 4.637267 4.917390 5.465961 4.810316 17 H 3.203706 4.284441 4.157660 5.211068 4.585388 18 H 3.062947 4.259247 4.161889 4.796219 5.035302 19 H 3.918656 5.332434 5.484884 5.895679 5.935312 20 H 2.943705 4.300175 4.935623 4.591040 4.821486 21 H 3.429758 4.661677 5.064280 4.761192 5.481498 22 H 2.050258 2.708839 2.948641 2.653841 3.741410 23 H 2.071092 2.735875 3.525501 2.507164 3.478210 11 12 13 14 15 11 H 0.000000 12 O 4.334103 0.000000 13 H 4.643438 0.965290 0.000000 14 H 5.179697 0.965268 1.528158 0.000000 15 H 1.742465 2.936589 3.090917 3.875196 0.000000 16 H 2.282313 4.536465 4.569915 5.297199 2.756434 17 H 2.967794 3.030002 2.933511 3.745710 2.351154 18 H 3.841538 3.379966 3.801393 3.634423 3.747175 19 H 3.912240 4.839327 5.071123 5.242435 4.333461 20 H 2.839187 5.498157 5.993396 6.032151 4.102923 21 H 4.142572 5.391630 6.007744 5.655830 4.952311 22 H 3.764467 3.868074 4.720162 4.053946 3.994158 23 H 3.219116 5.029422 5.806336 5.432597 4.103452 16 17 18 19 20 16 H 0.000000 17 H 1.752969 0.000000 18 H 3.032861 2.363446 0.000000 19 H 2.365966 2.637334 1.755100 0.000000 20 H 2.843096 3.815739 3.059611 2.530824 0.000000 21 H 3.927106 4.291186 2.508405 2.492476 1.754661 22 H 4.481272 4.197004 2.700004 3.865860 3.071536 23 H 4.464819 4.783283 3.772157 4.333976 2.465665 21 22 23 21 H 0.000000 22 H 2.422800 0.000000 23 H 2.606267 1.717061 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0749575 1.5088019 1.1602727 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.4413264278 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.22D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000101 0.000083 0.000066 Rot= 1.000000 -0.000006 0.000037 -0.000076 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1403 372. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1522 1084. Error on total polarization charges = 0.01035 SCF Done: E(RB3LYP) = -350.922113847 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.89324217D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000139580 -0.000052769 -0.000045670 2 6 0.000011898 -0.000049325 -0.000044792 3 6 -0.000015967 0.000031668 0.000046596 4 6 -0.000063337 0.000085469 0.000111680 5 6 -0.000259078 0.000261478 0.000214163 6 6 0.000130426 0.000033206 0.000057212 7 6 0.000500653 -0.000137866 0.000088795 8 1 0.000053058 0.000016117 0.000043138 9 1 0.000074106 -0.000035968 -0.000002623 10 1 0.000020514 -0.000011595 0.000000319 11 1 -0.000041262 -0.000014367 0.000033005 12 8 -0.000310565 -0.000281078 -0.000447569 13 1 -0.000213701 -0.000031359 -0.000234693 14 1 -0.000005245 0.000140502 0.000155485 15 1 -0.000038920 0.000048971 0.000032462 16 1 0.000003092 0.000000180 0.000016234 17 1 -0.000007355 0.000007442 -0.000005895 18 1 0.000004483 0.000005938 0.000004693 19 1 -0.000005777 0.000000479 0.000003598 20 1 -0.000005133 -0.000006843 -0.000006305 21 1 0.000003492 -0.000006378 -0.000006569 22 1 0.000011177 -0.000003824 -0.000004169 23 1 0.000013862 -0.000000078 -0.000009096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500653 RMS 0.000125069 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001004( 1) 3 C 2 -0.000238( 2) 1 -0.003068( 23) 4 C 3 -0.000205( 3) 2 -0.001097( 24) 1 -0.005964( 44) 0 5 C 4 0.000890( 4) 3 -0.001728( 25) 2 -0.002370( 45) 0 6 C 1 -0.000030( 5) 2 -0.004643( 26) 3 -0.002787( 46) 0 7 C 6 -0.000168( 6) 1 0.001022( 27) 2 -0.001608( 47) 0 8 H 7 -0.000015( 7) 6 -0.000081( 28) 1 -0.000110( 48) 0 9 H 7 -0.000075( 8) 6 0.000049( 29) 1 -0.000049( 49) 0 10 H 7 0.000003( 9) 6 -0.000008( 30) 1 0.000044( 50) 0 11 H 6 0.000009( 10) 1 -0.000125( 31) 2 -0.000003( 51) 0 12 O 5 -0.000095( 11) 6 -0.004017( 32) 1 0.000653( 52) 0 13 H 12 -0.000302( 12) 5 0.000189( 33) 6 -0.000003( 53) 0 14 H 12 -0.000170( 13) 5 -0.000135( 34) 6 -0.000161( 54) 0 15 H 5 -0.000006( 14) 6 0.000016( 35) 1 0.000127( 55) 0 16 H 4 0.000008( 15) 3 -0.000015( 36) 2 0.000025( 56) 0 17 H 4 -0.000009( 16) 3 0.000016( 37) 2 0.000003( 57) 0 18 H 3 -0.000004( 17) 2 0.000016( 38) 1 0.000001( 58) 0 19 H 3 0.000004( 18) 2 -0.000012( 39) 1 -0.000001( 59) 0 20 H 2 -0.000005( 19) 1 -0.000010( 40) 6 0.000016( 60) 0 21 H 2 0.000001( 20) 1 -0.000015( 41) 6 0.000012( 61) 0 22 H 1 0.000008( 21) 2 0.000003( 42) 3 -0.000018( 62) 0 23 H 1 -0.000009( 22) 2 0.000028( 43) 3 0.000004( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005964275 RMS 0.001300263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 5.70D-05 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 6.44D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 6.02D-05 PEZero: N= 4 I= 3 D= 1.85D-04 Err= 4.83D-06 PEZero: N= 4 I= 2 D= 5.54D-04 Err= 3.62D-09 PEZero: N= 4 I= 1 D= 9.23D-04 Err= 3.87D-06 Maximum DWI energy std dev = 0.000000043 at pt 25 Maximum DWI gradient std dev = 0.220434211 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 94 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 6.66388 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525759 -0.544178 -0.177719 2 6 0 -1.521258 -0.617159 1.346803 3 6 0 -0.078693 -0.620263 1.857559 4 6 0 0.650318 0.674703 1.476554 5 6 0 0.240082 1.234352 0.090838 6 6 0 -0.573131 0.396048 -0.771419 7 6 0 -0.467551 0.517373 -2.222284 8 1 0 0.466958 -0.016852 -2.467230 9 1 0 -1.295883 0.067990 -2.764375 10 1 0 -0.291944 1.552013 -2.525895 11 1 0 -0.501498 2.051641 0.247358 12 8 0 2.455315 -0.774165 -1.197937 13 1 0 3.282714 -0.397271 -0.873728 14 1 0 2.675119 -1.685740 -1.426942 15 1 0 1.056542 1.707138 -0.453376 16 1 0 0.465221 1.446191 2.224674 17 1 0 1.726976 0.504945 1.453091 18 1 0 0.444204 -1.479286 1.425737 19 1 0 -0.056093 -0.747552 2.940539 20 1 0 -2.067004 0.236339 1.759859 21 1 0 -2.052841 -1.515507 1.661588 22 1 0 -1.294833 -1.518992 -0.639571 23 1 0 -2.512743 -0.309176 -0.602814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526275 0.000000 3 C 2.498429 1.530319 0.000000 4 C 2.992925 2.530116 1.534131 0.000000 5 C 2.520613 2.847430 2.581185 1.549744 0.000000 6 C 1.464242 2.532271 2.861623 2.574462 1.451743 7 C 2.535141 3.890481 4.253298 3.867271 2.522962 8 H 3.080723 4.342835 4.400641 4.008154 2.856694 9 H 2.668029 4.173967 4.828821 4.705451 3.445552 10 H 3.380865 4.605900 4.896829 4.204418 2.689099 11 H 2.822778 3.061239 3.148108 2.175674 1.114630 12 O 4.116150 4.723715 3.972523 3.536967 3.256123 13 H 4.860805 5.296910 4.336901 3.688152 3.584717 14 H 4.528918 5.142481 4.416636 4.254621 4.093898 15 H 3.436960 3.909994 3.470731 2.226111 1.089175 16 H 3.700955 2.995693 2.168144 1.090477 2.156112 17 H 3.786883 3.438232 2.165670 1.090211 2.144439 18 H 2.706705 2.147681 1.094445 2.164424 3.031081 19 H 3.453232 2.168803 1.090669 2.159879 3.483742 20 H 2.157861 1.094036 2.167186 2.766995 3.017334 21 H 2.145774 1.090274 2.176494 3.484010 3.909792 22 H 1.103130 2.193228 2.919310 3.615784 3.235794 23 H 1.100031 2.208823 3.474882 3.911104 3.231358 6 7 8 9 10 6 C 0.000000 7 C 1.459752 0.000000 8 H 2.031760 1.103949 0.000000 9 H 2.145196 1.087171 1.789721 0.000000 10 H 2.119790 1.092473 1.743764 1.807509 0.000000 11 H 1.945257 2.907621 3.547613 3.692756 2.825681 12 O 3.274569 3.355667 2.477537 4.151438 3.836927 13 H 3.937940 4.088969 3.257676 4.975396 4.394035 14 H 3.913398 3.919522 2.956917 4.542373 4.527052 15 H 2.115642 2.620580 2.715761 3.682584 2.477461 16 H 3.340292 4.637694 4.914719 5.467315 4.811695 17 H 3.201686 4.280711 4.150763 5.207266 4.583090 18 H 3.062571 4.257464 4.158657 4.793642 5.034490 19 H 3.918390 5.331423 5.481922 5.894763 5.935110 20 H 2.943557 4.300545 4.934911 4.592566 4.821776 21 H 3.429738 4.661567 5.063841 4.761259 5.481373 22 H 2.050760 2.708534 2.949690 2.652038 3.741000 23 H 2.070715 2.736545 3.527055 2.509054 3.477674 11 12 13 14 15 11 H 0.000000 12 O 4.337833 0.000000 13 H 4.644811 0.965272 0.000000 14 H 5.182874 0.965260 1.528191 0.000000 15 H 1.742756 2.944112 3.092099 3.883199 0.000000 16 H 2.282738 4.539243 4.575666 5.294048 2.754942 17 H 2.968527 3.032252 2.940817 3.740678 2.351460 18 H 3.840621 3.380153 3.809913 3.627311 3.749576 19 H 3.909871 4.840957 5.081237 5.235896 4.333834 20 H 2.834394 5.497367 5.996393 6.028086 4.101000 21 H 4.138992 5.389800 6.012190 5.649921 4.952451 22 H 3.763700 3.863955 4.718795 4.050713 3.996442 23 H 3.215798 5.025135 5.802455 5.430288 4.102152 16 17 18 19 20 16 H 0.000000 17 H 1.753085 0.000000 18 H 3.032682 2.362927 0.000000 19 H 2.365744 2.638292 1.755094 0.000000 20 H 2.844637 3.815827 3.059603 2.530970 0.000000 21 H 3.928023 4.291004 2.508420 2.492483 1.754657 22 H 4.482634 4.196056 2.700245 3.866107 3.071595 23 H 4.465901 4.781710 3.771963 4.333895 2.465460 21 22 23 21 H 0.000000 22 H 2.422792 0.000000 23 H 2.606579 1.717064 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0776415 1.5075867 1.1612463 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.4790210150 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.24D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000097 0.000073 0.000066 Rot= 1.000000 -0.000006 0.000037 -0.000070 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8177403. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 266. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1486 1088. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 266. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1444 1428. Error on total polarization charges = 0.01035 SCF Done: E(RB3LYP) = -350.922139889 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.87672899D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.38D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 6.99D-03 1.44D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.87D-05 1.40D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.70D-07 5.71D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.80D-10 1.41D-06. 36 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.49D-13 7.39D-08. 4 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 4.36D-16 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 370 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145380 -0.000060274 -0.000047850 2 6 0.000012205 -0.000048519 -0.000046968 3 6 -0.000018910 0.000034936 0.000052524 4 6 -0.000058398 0.000081984 0.000106740 5 6 -0.000252116 0.000252493 0.000207488 6 6 0.000129202 0.000032840 0.000053926 7 6 0.000480147 -0.000122929 0.000086056 8 1 0.000048559 0.000014284 0.000039988 9 1 0.000068870 -0.000031359 -0.000002049 10 1 0.000021168 -0.000010111 0.000000512 11 1 -0.000038347 -0.000015572 0.000031161 12 8 -0.000318278 -0.000273716 -0.000434324 13 1 -0.000189140 -0.000032294 -0.000221287 14 1 -0.000011819 0.000137659 0.000149589 15 1 -0.000038405 0.000046022 0.000031708 16 1 0.000004027 0.000000348 0.000014963 17 1 -0.000007248 0.000006464 -0.000005879 18 1 0.000004141 0.000005516 0.000006275 19 1 -0.000006532 0.000001794 0.000004161 20 1 -0.000005115 -0.000006473 -0.000007174 21 1 0.000003331 -0.000006037 -0.000006335 22 1 0.000013410 -0.000004449 -0.000003578 23 1 0.000013868 -0.000002607 -0.000009646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480147 RMS 0.000121154 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000966( 1) 3 C 2 -0.000233( 2) 1 -0.002951( 23) 4 C 3 -0.000207( 3) 2 -0.001074( 24) 1 -0.005807( 44) 0 5 C 4 0.000858( 4) 3 -0.001699( 25) 2 -0.002296( 45) 0 6 C 1 -0.000022( 5) 2 -0.004500( 26) 3 -0.002705( 46) 0 7 C 6 -0.000159( 6) 1 0.001000( 27) 2 -0.001505( 47) 0 8 H 7 -0.000014( 7) 6 -0.000076( 28) 1 -0.000101( 48) 0 9 H 7 -0.000069( 8) 6 0.000045( 29) 1 -0.000042( 49) 0 10 H 7 0.000005( 9) 6 -0.000009( 30) 1 0.000043( 50) 0 11 H 6 0.000007( 10) 1 -0.000119( 31) 2 -0.000001( 51) 0 12 O 5 -0.000097( 11) 6 -0.003919( 32) 1 0.000606( 52) 0 13 H 12 -0.000274( 12) 5 0.000189( 33) 6 -0.000007( 53) 0 14 H 12 -0.000164( 13) 5 -0.000142( 34) 6 -0.000151( 54) 0 15 H 5 -0.000007( 14) 6 0.000015( 35) 1 0.000122( 55) 0 16 H 4 0.000007( 15) 3 -0.000012( 36) 2 0.000024( 56) 0 17 H 4 -0.000009( 16) 3 0.000015( 37) 2 0.000004( 57) 0 18 H 3 -0.000004( 17) 2 0.000017( 38) 1 -0.000003( 58) 0 19 H 3 0.000004( 18) 2 -0.000013( 39) 1 -0.000003( 59) 0 20 H 2 -0.000005( 19) 1 -0.000012( 40) 6 0.000015( 60) 0 21 H 2 0.000001( 20) 1 -0.000015( 41) 6 0.000012( 61) 0 22 H 1 0.000009( 21) 2 0.000001( 42) 3 -0.000022( 62) 0 23 H 1 -0.000010( 22) 2 0.000029( 43) 3 -0.000001( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005807163 RMS 0.001262070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 8.17D-04 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 7.21D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 8.21D-04 PEZero: N= 4 I= 3 D= 1.85D-04 Err= 5.40D-06 PEZero: N= 4 I= 2 D= 5.54D-04 Err= 6.25D-09 PEZero: N= 4 I= 1 D= 9.23D-04 Err= 4.33D-06 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.162570785 at pt 32 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 95 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 6.73479 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524466 -0.544743 -0.178149 2 6 0 -1.521145 -0.617578 1.346386 3 6 0 -0.078865 -0.619936 1.858049 4 6 0 0.649796 0.675412 1.477477 5 6 0 0.237990 1.236419 0.092641 6 6 0 -0.572040 0.396309 -0.770937 7 6 0 -0.463508 0.516419 -2.221522 8 1 0 0.472955 -0.016002 -2.463256 9 1 0 -1.289472 0.064532 -2.765124 10 1 0 -0.289425 1.551133 -2.525794 11 1 0 -0.506224 2.050864 0.250786 12 8 0 2.452105 -0.775523 -1.200895 13 1 0 3.280042 -0.389518 -0.889231 14 1 0 2.674580 -1.689599 -1.416628 15 1 0 1.053247 1.712526 -0.450430 16 1 0 0.465601 1.446324 2.226392 17 1 0 1.726407 0.505585 1.452385 18 1 0 0.444668 -1.478691 1.426468 19 1 0 -0.056834 -0.747301 2.941028 20 1 0 -2.067585 0.235678 1.759048 21 1 0 -2.052489 -1.516163 1.660889 22 1 0 -1.293305 -1.519463 -0.639923 23 1 0 -2.511187 -0.309583 -0.603897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526278 0.000000 3 C 2.498303 1.530352 0.000000 4 C 2.992873 2.530216 1.534180 0.000000 5 C 2.520341 2.846707 2.581302 1.549866 0.000000 6 C 1.464272 2.532158 2.861388 2.574130 1.451792 7 C 2.535167 3.890311 4.252312 3.866176 2.523064 8 H 3.080742 4.341854 4.398058 4.004835 2.855937 9 H 2.668123 4.174143 4.827815 4.704636 3.445763 10 H 3.380749 4.605890 4.896525 4.204189 2.689501 11 H 2.820989 3.057939 3.146285 2.175551 1.114533 12 O 4.112468 4.722320 3.973306 3.539380 3.259365 13 H 4.859324 5.301075 4.345446 3.695076 3.586339 14 H 4.525099 5.136885 4.410119 4.250750 4.095907 15 H 3.437151 3.909658 3.471474 2.226029 1.089150 16 H 3.702234 2.996876 2.168306 1.090461 2.156098 17 H 3.785499 3.437925 2.165726 1.090212 2.144390 18 H 2.706389 2.147638 1.094444 2.164449 3.032101 19 H 3.453149 2.168852 1.090665 2.159958 3.483587 20 H 2.157954 1.094044 2.167229 2.767093 3.015638 21 H 2.145816 1.090272 2.176531 3.484105 3.909272 22 H 1.103064 2.193338 2.919568 3.616144 3.236727 23 H 1.100082 2.208767 3.474722 3.910773 3.230057 6 7 8 9 10 6 C 0.000000 7 C 1.459590 0.000000 8 H 2.031245 1.104024 0.000000 9 H 2.145127 1.087162 1.789905 0.000000 10 H 2.119673 1.092483 1.743859 1.807583 0.000000 11 H 1.945714 2.910095 3.549190 3.695228 2.829511 12 O 3.271621 3.348372 2.467278 4.141486 3.832059 13 H 3.933199 4.075523 3.239877 4.960403 4.380132 14 H 3.912604 3.919434 2.956943 4.539728 4.529671 15 H 2.115823 2.620684 2.715881 3.682665 2.477085 16 H 3.341139 4.638093 4.912356 5.468534 4.812933 17 H 3.199681 4.277083 4.144326 5.203599 4.580683 18 H 3.062337 4.255947 4.155745 4.791475 5.033796 19 H 3.918158 5.330506 5.479211 5.893950 5.934900 20 H 2.943345 4.300793 4.934119 4.593788 4.822048 21 H 3.429732 4.661477 5.063292 4.761343 5.481334 22 H 2.051237 2.708291 2.950358 2.650574 3.740702 23 H 2.070382 2.737149 3.528244 2.510668 3.477381 11 12 13 14 15 11 H 0.000000 12 O 4.341377 0.000000 13 H 4.646603 0.965201 0.000000 14 H 5.185446 0.965179 1.528051 0.000000 15 H 1.743023 2.951337 3.093501 3.890592 0.000000 16 H 2.283185 4.541927 4.582412 5.290104 2.753464 17 H 2.969237 3.034431 2.949264 3.734850 2.351713 18 H 3.839816 3.380427 3.819439 3.619419 3.751930 19 H 3.907568 4.842633 5.092508 5.228548 4.334168 20 H 2.829771 5.496489 6.000114 6.023267 4.099081 21 H 4.135579 5.387924 6.017336 5.643260 4.952544 22 H 3.762990 3.859564 4.717461 4.046768 3.998496 23 H 3.212798 5.020735 5.798805 5.427445 4.100935 16 17 18 19 20 16 H 0.000000 17 H 1.753199 0.000000 18 H 3.032496 2.362388 0.000000 19 H 2.365510 2.639267 1.755086 0.000000 20 H 2.846244 3.815923 3.059589 2.531096 0.000000 21 H 3.928983 4.290803 2.508416 2.492498 1.754654 22 H 4.483905 4.194906 2.700404 3.866303 3.071659 23 H 4.467104 4.780167 3.771774 4.333814 2.465280 21 22 23 21 H 0.000000 22 H 2.422830 0.000000 23 H 2.606817 1.717075 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0802719 1.5064063 1.1622186 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.5172972474 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.25D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000085 0.000062 0.000053 Rot= 1.000000 -0.000002 0.000030 -0.000062 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8147712. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1634 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1442 1425. Error on total polarization charges = 0.01035 SCF Done: E(RB3LYP) = -350.922164975 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.85903799D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000147643 -0.000066137 -0.000049199 2 6 0.000012704 -0.000046702 -0.000047752 3 6 -0.000020526 0.000037714 0.000057326 4 6 -0.000054864 0.000078008 0.000101856 5 6 -0.000234514 0.000232490 0.000199263 6 6 0.000123267 0.000030634 0.000051570 7 6 0.000448805 -0.000102900 0.000083046 8 1 0.000052155 0.000009907 0.000038533 9 1 0.000063182 -0.000030333 -0.000004888 10 1 0.000023775 -0.000008754 0.000000865 11 1 -0.000041990 -0.000011159 0.000032007 12 8 -0.000370864 -0.000228473 -0.000420011 13 1 -0.000123036 0.000001733 -0.000186639 14 1 -0.000014758 0.000061367 0.000121083 15 1 -0.000034183 0.000049126 0.000029670 16 1 0.000004262 0.000000970 0.000015520 17 1 -0.000006235 0.000005927 -0.000006418 18 1 0.000004185 0.000005697 0.000007722 19 1 -0.000007381 0.000002899 0.000004796 20 1 -0.000005502 -0.000006352 -0.000008095 21 1 0.000003378 -0.000006130 -0.000006590 22 1 0.000015650 -0.000004741 -0.000003154 23 1 0.000014847 -0.000004790 -0.000010512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448805 RMS 0.000114064 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000936( 1) 3 C 2 -0.000225( 2) 1 -0.002853( 23) 4 C 3 -0.000185( 3) 2 -0.001041( 24) 1 -0.005571( 44) 0 5 C 4 0.000838( 4) 3 -0.001611( 25) 2 -0.002196( 45) 0 6 C 1 -0.000036( 5) 2 -0.004364( 26) 3 -0.002635( 46) 0 7 C 6 -0.000149( 6) 1 0.000976( 27) 2 -0.001425( 47) 0 8 H 7 -0.000008( 7) 6 -0.000078( 28) 1 -0.000104( 48) 0 9 H 7 -0.000063( 8) 6 0.000047( 29) 1 -0.000042( 49) 0 10 H 7 0.000007( 9) 6 -0.000012( 30) 1 0.000045( 50) 0 11 H 6 0.000012( 10) 1 -0.000122( 31) 2 -0.000007( 51) 0 12 O 5 -0.000098( 11) 6 -0.003745( 32) 1 0.000584( 52) 0 13 H 12 -0.000203( 12) 5 0.000154( 33) 6 -0.000066( 53) 0 14 H 12 -0.000084( 13) 5 -0.000109( 34) 6 -0.000146( 54) 0 15 H 5 -0.000002( 14) 6 0.000016( 35) 1 0.000121( 55) 0 16 H 4 0.000008( 15) 3 -0.000011( 36) 2 0.000025( 56) 0 17 H 4 -0.000008( 16) 3 0.000014( 37) 2 0.000006( 57) 0 18 H 3 -0.000005( 17) 2 0.000018( 38) 1 -0.000005( 58) 0 19 H 3 0.000005( 18) 2 -0.000015( 39) 1 -0.000006( 59) 0 20 H 2 -0.000005( 19) 1 -0.000014( 40) 6 0.000016( 60) 0 21 H 2 0.000001( 20) 1 -0.000015( 41) 6 0.000012( 61) 0 22 H 1 0.000010( 21) 2 -0.000001( 42) 3 -0.000026( 62) 0 23 H 1 -0.000011( 22) 2 0.000032( 43) 3 -0.000005( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005571230 RMS 0.001214238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 4.42D-03 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 6.95D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 4.42D-03 PEZero: N= 4 I= 3 D= 1.85D-04 Err= 5.21D-06 PEZero: N= 4 I= 2 D= 5.54D-04 Err= 7.45D-09 PEZero: N= 4 I= 1 D= 9.23D-04 Err= 4.18D-06 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.131422384 at pt 77 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 96 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 6.80570 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523086 -0.545383 -0.178614 2 6 0 -1.521025 -0.618006 1.345937 3 6 0 -0.079062 -0.619576 1.858601 4 6 0 0.649300 0.676113 1.478401 5 6 0 0.235876 1.238494 0.094472 6 6 0 -0.570927 0.396583 -0.770463 7 6 0 -0.459456 0.515549 -2.220759 8 1 0 0.478937 -0.015141 -2.459246 9 1 0 -1.283054 0.061211 -2.765913 10 1 0 -0.286776 1.550321 -2.525667 11 1 0 -0.511101 2.049979 0.254318 12 8 0 2.448850 -0.776854 -1.203851 13 1 0 3.277614 -0.382556 -0.904656 14 1 0 2.673249 -1.693508 -1.406638 15 1 0 1.049861 1.718090 -0.447411 16 1 0 0.466097 1.446471 2.228111 17 1 0 1.725853 0.506158 1.451614 18 1 0 0.445128 -1.478103 1.427372 19 1 0 -0.057678 -0.746927 2.941591 20 1 0 -2.068209 0.235011 1.758130 21 1 0 -2.052126 -1.516830 1.660163 22 1 0 -1.291491 -1.519999 -0.640238 23 1 0 -2.509548 -0.310243 -0.605094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526281 0.000000 3 C 2.498190 1.530387 0.000000 4 C 2.992827 2.530336 1.534234 0.000000 5 C 2.520067 2.845954 2.581425 1.549984 0.000000 6 C 1.464307 2.532040 2.861203 2.573806 1.451846 7 C 2.535201 3.890141 4.251398 3.865089 2.523179 8 H 3.080672 4.340819 4.395509 4.001490 2.855198 9 H 2.668275 4.174360 4.826924 4.703860 3.446004 10 H 3.380695 4.605902 4.896264 4.203932 2.689894 11 H 2.819122 3.054460 3.144344 2.175411 1.114466 12 O 4.108646 4.720865 3.974128 3.541748 3.262595 13 H 4.858021 5.305426 4.354198 3.702401 3.588625 14 H 4.520561 5.130820 4.403446 4.246755 4.097652 15 H 3.437386 3.909335 3.472296 2.225964 1.089138 16 H 3.703601 2.998158 2.168476 1.090449 2.156078 17 H 3.784044 3.437606 2.165788 1.090215 2.144337 18 H 2.706109 2.147594 1.094442 2.164472 3.033200 19 H 3.453073 2.168897 1.090662 2.160043 3.483411 20 H 2.158043 1.094052 2.167283 2.767250 3.013891 21 H 2.145854 1.090271 2.176562 3.484213 3.908727 22 H 1.103000 2.193438 2.919750 3.616380 3.237580 23 H 1.100128 2.208714 3.474584 3.910520 3.228827 6 7 8 9 10 6 C 0.000000 7 C 1.459431 0.000000 8 H 2.030694 1.104125 0.000000 9 H 2.145093 1.087166 1.790108 0.000000 10 H 2.119574 1.092492 1.743961 1.807688 0.000000 11 H 1.946143 2.912585 3.550821 3.697690 2.833425 12 O 3.268613 3.341056 2.456985 4.131525 3.827087 13 H 3.928909 4.062562 3.222473 4.945796 4.366757 14 H 3.911250 3.918746 2.956332 4.536408 4.531711 15 H 2.116056 2.620860 2.716159 3.682824 2.476670 16 H 3.342025 4.638503 4.909968 5.469804 4.814147 17 H 3.197628 4.273405 4.137798 5.199907 4.578178 18 H 3.062236 4.254619 4.152974 4.789545 5.033245 19 H 3.917956 5.329646 5.476541 5.893236 5.934706 20 H 2.943084 4.300971 4.933233 4.594958 4.822288 21 H 3.429729 4.661408 5.062695 4.761495 5.481336 22 H 2.051696 2.708096 2.950898 2.649300 3.740475 23 H 2.070073 2.737733 3.529307 2.512251 3.477213 11 12 13 14 15 11 H 0.000000 12 O 4.344946 0.000000 13 H 4.649172 0.965317 0.000000 14 H 5.187731 0.965262 1.528344 0.000000 15 H 1.743323 2.958736 3.095911 3.898013 0.000000 16 H 2.283636 4.544541 4.589574 5.286056 2.751904 17 H 2.969993 3.036501 2.958003 3.729034 2.352029 18 H 3.838983 3.380826 3.829040 3.611445 3.754486 19 H 3.905087 4.844406 5.103974 5.221214 4.334545 20 H 2.824915 5.495546 6.004135 6.018004 4.097108 21 H 4.131983 5.385994 6.022541 5.636103 4.952666 22 H 3.762177 3.854877 4.715974 4.041861 4.000541 23 H 3.209833 5.016168 5.795360 5.423770 4.099803 16 17 18 19 20 16 H 0.000000 17 H 1.753317 0.000000 18 H 3.032286 2.361808 0.000000 19 H 2.365246 2.640310 1.755076 0.000000 20 H 2.848022 3.816069 3.059579 2.531208 0.000000 21 H 3.930034 4.290583 2.508380 2.492515 1.754652 22 H 4.485140 4.193509 2.700483 3.866449 3.071729 23 H 4.468508 4.778617 3.771594 4.333743 2.465139 21 22 23 21 H 0.000000 22 H 2.422895 0.000000 23 H 2.607005 1.717092 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0829112 1.5052254 1.1632059 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.5539553488 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.27D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000083 0.000052 0.000054 Rot= 1.000000 -0.000006 0.000030 -0.000056 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8157603. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1624 157. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1624 184. Error on total polarization charges = 0.01035 SCF Done: E(RB3LYP) = -350.922188948 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.84132858D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000151271 -0.000071046 -0.000050330 2 6 0.000013188 -0.000045787 -0.000049046 3 6 -0.000022511 0.000039808 0.000061334 4 6 -0.000049332 0.000074656 0.000096583 5 6 -0.000228749 0.000227155 0.000190515 6 6 0.000121935 0.000031894 0.000047066 7 6 0.000429032 -0.000091082 0.000078771 8 1 0.000044599 0.000010721 0.000037408 9 1 0.000062643 -0.000025292 -0.000001963 10 1 0.000023726 -0.000008460 0.000000966 11 1 -0.000036897 -0.000015220 0.000030223 12 8 -0.000265625 -0.000245841 -0.000386269 13 1 -0.000208311 -0.000068479 -0.000219041 14 1 -0.000023158 0.000150731 0.000139375 15 1 -0.000036797 0.000044592 0.000030944 16 1 0.000005203 0.000000792 0.000014039 17 1 -0.000006817 0.000005427 -0.000005974 18 1 0.000003910 0.000005398 0.000008985 19 1 -0.000007901 0.000003863 0.000005053 20 1 -0.000005252 -0.000006226 -0.000008853 21 1 0.000003342 -0.000005822 -0.000006374 22 1 0.000017536 -0.000005072 -0.000002640 23 1 0.000014965 -0.000006707 -0.000010771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429032 RMS 0.000111068 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000882( 1) 3 C 2 -0.000204( 2) 1 -0.002650( 23) 4 C 3 -0.000234( 3) 2 -0.000968( 24) 1 -0.005599( 44) 0 5 C 4 0.000776( 4) 3 -0.001690( 25) 2 -0.002220( 45) 0 6 C 1 0.000012( 5) 2 -0.004196( 26) 3 -0.002621( 46) 0 7 C 6 -0.000144( 6) 1 0.000953( 27) 2 -0.001322( 47) 0 8 H 7 -0.000011( 7) 6 -0.000073( 28) 1 -0.000091( 48) 0 9 H 7 -0.000062( 8) 6 0.000042( 29) 1 -0.000032( 49) 0 10 H 7 0.000007( 9) 6 -0.000012( 30) 1 0.000045( 50) 0 11 H 6 0.000007( 10) 1 -0.000115( 31) 2 -0.000001( 51) 0 12 O 5 -0.000098( 11) 6 -0.003765( 32) 1 0.000495( 52) 0 13 H 12 -0.000285( 12) 5 0.000212( 33) 6 0.000053( 53) 0 14 H 12 -0.000171( 13) 5 -0.000160( 34) 6 -0.000125( 54) 0 15 H 5 -0.000007( 14) 6 0.000015( 35) 1 0.000118( 55) 0 16 H 4 0.000007( 15) 3 -0.000008( 36) 2 0.000025( 56) 0 17 H 4 -0.000008( 16) 3 0.000013( 37) 2 0.000005( 57) 0 18 H 3 -0.000005( 17) 2 0.000019( 38) 1 -0.000007( 58) 0 19 H 3 0.000005( 18) 2 -0.000016( 39) 1 -0.000007( 59) 0 20 H 2 -0.000005( 19) 1 -0.000016( 40) 6 0.000015( 60) 0 21 H 2 0.000001( 20) 1 -0.000015( 41) 6 0.000012( 61) 0 22 H 1 0.000011( 21) 2 -0.000003( 42) 3 -0.000029( 62) 0 23 H 1 -0.000011( 22) 2 0.000033( 43) 3 -0.000008( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005599082 RMS 0.001197928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 7.00D-03 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 5.98D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 7.01D-03 PEZero: N= 4 I= 3 D= 1.85D-04 Err= 4.48D-06 PEZero: N= 4 I= 2 D= 5.54D-04 Err= 6.77D-09 PEZero: N= 4 I= 1 D= 9.23D-04 Err= 3.59D-06 Maximum DWI energy std dev = 0.000000063 at pt 31 Maximum DWI gradient std dev = 0.250195254 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 97 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 6.87662 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521608 -0.546102 -0.179113 2 6 0 -1.520893 -0.618445 1.345454 3 6 0 -0.079284 -0.619178 1.859216 4 6 0 0.648823 0.676813 1.479322 5 6 0 0.233719 1.240583 0.096332 6 6 0 -0.569789 0.396872 -0.769995 7 6 0 -0.455396 0.514766 -2.219986 8 1 0 0.484848 -0.014295 -2.455234 9 1 0 -1.276649 0.058061 -2.766689 10 1 0 -0.283997 1.549572 -2.525514 11 1 0 -0.516095 2.048999 0.257942 12 8 0 2.445550 -0.778179 -1.206807 13 1 0 3.275189 -0.376584 -0.920051 14 1 0 2.671422 -1.697148 -1.397017 15 1 0 1.046368 1.723776 -0.444324 16 1 0 0.466704 1.446640 2.229821 17 1 0 1.725305 0.506681 1.450779 18 1 0 0.445589 -1.477522 1.428458 19 1 0 -0.058628 -0.746418 2.942230 20 1 0 -2.068867 0.234342 1.757096 21 1 0 -2.051751 -1.517503 1.659414 22 1 0 -1.289372 -1.520602 -0.640517 23 1 0 -2.507814 -0.311168 -0.606403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526283 0.000000 3 C 2.498084 1.530422 0.000000 4 C 2.992774 2.530471 1.534292 0.000000 5 C 2.519779 2.845164 2.581558 1.550100 0.000000 6 C 1.464343 2.531915 2.861068 2.573482 1.451894 7 C 2.535234 3.889964 4.250551 3.863993 2.523295 8 H 3.080489 4.339727 4.393018 3.998155 2.854518 9 H 2.668439 4.174570 4.826110 4.703074 3.446224 10 H 3.380699 4.605932 4.896043 4.203638 2.690275 11 H 2.817201 3.050830 3.142301 2.175247 1.114394 12 O 4.104675 4.719346 3.974993 3.544082 3.265850 13 H 4.856643 5.309747 4.362988 3.710044 3.591490 14 H 4.515496 5.124477 4.396755 4.242631 4.099116 15 H 3.437612 3.908981 3.473157 2.225890 1.089120 16 H 3.705046 2.999537 2.168653 1.090436 2.156042 17 H 3.782505 3.437267 2.165853 1.090217 2.144288 18 H 2.705863 2.147547 1.094440 2.164497 3.034393 19 H 3.453001 2.168938 1.090658 2.160133 3.483214 20 H 2.158122 1.094061 2.167341 2.767450 3.012069 21 H 2.145893 1.090269 2.176588 3.484330 3.908151 22 H 1.102940 2.193529 2.919853 3.616483 3.238348 23 H 1.100170 2.208660 3.474466 3.910335 3.227658 6 7 8 9 10 6 C 0.000000 7 C 1.459266 0.000000 8 H 2.030110 1.104221 0.000000 9 H 2.145048 1.087162 1.790283 0.000000 10 H 2.119490 1.092496 1.744059 1.807797 0.000000 11 H 1.946551 2.915079 3.552519 3.700091 2.837415 12 O 3.265551 3.333726 2.446721 4.121565 3.822020 13 H 3.924870 4.049888 3.205314 4.931350 4.353778 14 H 3.909415 3.917503 2.955152 4.532552 4.533122 15 H 2.116293 2.621064 2.716607 3.682987 2.476200 16 H 3.342937 4.638905 4.907586 5.471064 4.815325 17 H 3.195521 4.269665 4.131233 5.196155 4.575568 18 H 3.062277 4.253484 4.150378 4.787836 5.032841 19 H 3.917782 5.328835 5.473937 5.892581 5.934525 20 H 2.942761 4.301060 4.932242 4.596011 4.822483 21 H 3.429734 4.661353 5.062045 4.761677 5.481380 22 H 2.052139 2.707944 2.951274 2.648197 3.740316 23 H 2.069789 2.738291 3.530204 2.513748 3.477169 11 12 13 14 15 11 H 0.000000 12 O 4.348537 0.000000 13 H 4.652413 0.965302 0.000000 14 H 5.189679 0.965246 1.528372 0.000000 15 H 1.743627 2.966290 3.099269 3.905272 0.000000 16 H 2.284084 4.547095 4.597110 5.281869 2.750248 17 H 2.970771 3.038484 2.967007 3.723163 2.352380 18 H 3.838137 3.381353 3.838514 3.603593 3.757200 19 H 3.902440 4.846279 5.115498 5.214031 4.334930 20 H 2.819848 5.494532 6.008267 6.012439 4.095040 21 H 4.128233 5.384008 6.027572 5.628713 4.952771 22 H 3.761282 3.849873 4.714036 4.036255 4.002519 23 H 3.206935 5.011428 5.791872 5.419456 4.098717 16 17 18 19 20 16 H 0.000000 17 H 1.753427 0.000000 18 H 3.032054 2.361192 0.000000 19 H 2.364953 2.641419 1.755064 0.000000 20 H 2.849957 3.816246 3.059570 2.531303 0.000000 21 H 3.931174 4.290338 2.508316 2.492535 1.754650 22 H 4.486331 4.191858 2.700482 3.866544 3.071805 23 H 4.470103 4.777047 3.771423 4.333677 2.465033 21 22 23 21 H 0.000000 22 H 2.422996 0.000000 23 H 2.607137 1.717118 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0855725 1.5040452 1.1642121 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.5927474826 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.29D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000082 0.000043 0.000053 Rot= 1.000000 -0.000010 0.000030 -0.000051 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8157603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1635 211. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1603 283. Error on total polarization charges = 0.01035 SCF Done: E(RB3LYP) = -350.922212090 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.82335927D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000154895 -0.000076108 -0.000051756 2 6 0.000013777 -0.000045170 -0.000050554 3 6 -0.000024116 0.000041345 0.000064960 4 6 -0.000045029 0.000071234 0.000092197 5 6 -0.000223641 0.000220323 0.000185181 6 6 0.000119311 0.000032730 0.000044382 7 6 0.000411288 -0.000078139 0.000076327 8 1 0.000040502 0.000010213 0.000034473 9 1 0.000057904 -0.000021780 -0.000001556 10 1 0.000022850 -0.000007029 0.000001109 11 1 -0.000033742 -0.000016099 0.000028416 12 8 -0.000272475 -0.000234656 -0.000371695 13 1 -0.000188398 -0.000067099 -0.000205856 14 1 -0.000023400 0.000138520 0.000130696 15 1 -0.000036043 0.000041599 0.000030003 16 1 0.000005826 0.000000770 0.000012738 17 1 -0.000006636 0.000004634 -0.000005871 18 1 0.000003545 0.000005002 0.000009906 19 1 -0.000008223 0.000004659 0.000005191 20 1 -0.000004958 -0.000005882 -0.000009313 21 1 0.000003171 -0.000005452 -0.000006064 22 1 0.000018815 -0.000005144 -0.000002035 23 1 0.000014779 -0.000008471 -0.000010878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411288 RMS 0.000107155 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000846( 1) 3 C 2 -0.000200( 2) 1 -0.002544( 23) 4 C 3 -0.000235( 3) 2 -0.000953( 24) 1 -0.005424( 44) 0 5 C 4 0.000744( 4) 3 -0.001659( 25) 2 -0.002137( 45) 0 6 C 1 0.000020( 5) 2 -0.004051( 26) 3 -0.002530( 46) 0 7 C 6 -0.000136( 6) 1 0.000932( 27) 2 -0.001229( 47) 0 8 H 7 -0.000010( 7) 6 -0.000067( 28) 1 -0.000083( 48) 0 9 H 7 -0.000057( 8) 6 0.000039( 29) 1 -0.000026( 49) 0 10 H 7 0.000008( 9) 6 -0.000012( 30) 1 0.000042( 50) 0 11 H 6 0.000004( 10) 1 -0.000108( 31) 2 0.000001( 51) 0 12 O 5 -0.000096( 11) 6 -0.003653( 32) 1 0.000450( 52) 0 13 H 12 -0.000262( 12) 5 0.000207( 33) 6 0.000049( 53) 0 14 H 12 -0.000157( 13) 5 -0.000152( 34) 6 -0.000118( 54) 0 15 H 5 -0.000008( 14) 6 0.000014( 35) 1 0.000113( 55) 0 16 H 4 0.000006( 15) 3 -0.000006( 36) 2 0.000024( 56) 0 17 H 4 -0.000008( 16) 3 0.000011( 37) 2 0.000006( 57) 0 18 H 3 -0.000005( 17) 2 0.000019( 38) 1 -0.000009( 58) 0 19 H 3 0.000005( 18) 2 -0.000017( 39) 1 -0.000009( 59) 0 20 H 2 -0.000005( 19) 1 -0.000016( 40) 6 0.000014( 60) 0 21 H 2 0.000001( 20) 1 -0.000014( 41) 6 0.000011( 61) 0 22 H 1 0.000011( 21) 2 -0.000004( 42) 3 -0.000031( 62) 0 23 H 1 -0.000011( 22) 2 0.000033( 43) 3 -0.000012( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005423693 RMS 0.001157883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 9.97D-03 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 4.43D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 9.97D-03 PEZero: N= 4 I= 3 D= 1.85D-04 Err= 3.32D-06 PEZero: N= 4 I= 2 D= 5.54D-04 Err= 5.44D-09 PEZero: N= 4 I= 1 D= 9.23D-04 Err= 2.66D-06 Maximum DWI energy std dev = 0.000000077 at pt 29 Maximum DWI gradient std dev = 0.237926339 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 98 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 6.94753 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520048 -0.546888 -0.179643 2 6 0 -1.520750 -0.618895 1.344941 3 6 0 -0.079525 -0.618756 1.859883 4 6 0 0.648363 0.677504 1.480237 5 6 0 0.231561 1.242662 0.098199 6 6 0 -0.568640 0.397177 -0.769537 7 6 0 -0.451390 0.514092 -2.219215 8 1 0 0.490577 -0.013481 -2.451329 9 1 0 -1.270399 0.055178 -2.767426 10 1 0 -0.281139 1.548919 -2.525319 11 1 0 -0.521074 2.047996 0.261569 12 8 0 2.442233 -0.779519 -1.209739 13 1 0 3.272840 -0.371101 -0.935667 14 1 0 2.669295 -1.700737 -1.387268 15 1 0 1.042862 1.729445 -0.441221 16 1 0 0.467382 1.446826 2.231509 17 1 0 1.724763 0.507154 1.449917 18 1 0 0.446047 -1.476953 1.429694 19 1 0 -0.059662 -0.745804 2.942930 20 1 0 -2.069541 0.233678 1.755961 21 1 0 -2.051374 -1.518177 1.658649 22 1 0 -1.286993 -1.521262 -0.640766 23 1 0 -2.506010 -0.312331 -0.607801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526284 0.000000 3 C 2.497986 1.530456 0.000000 4 C 2.992715 2.530614 1.534354 0.000000 5 C 2.519488 2.844355 2.581701 1.550212 0.000000 6 C 1.464381 2.531785 2.860979 2.573162 1.451941 7 C 2.535264 3.889782 4.249785 3.862914 2.523419 8 H 3.080210 4.338621 4.390664 3.994943 2.853959 9 H 2.668601 4.174759 4.825387 4.702295 3.446420 10 H 3.380755 4.605971 4.895862 4.203310 2.690632 11 H 2.815322 3.047188 3.140244 2.175082 1.114321 12 O 4.100595 4.717778 3.975889 3.546386 3.269096 13 H 4.855332 5.314234 4.372046 3.718070 3.594786 14 H 4.510024 5.117795 4.389839 4.238252 4.100336 15 H 3.437822 3.908604 3.474029 2.225805 1.089101 16 H 3.706538 3.000979 2.168834 1.090422 2.155993 17 H 3.780908 3.436912 2.165918 1.090217 2.144240 18 H 2.705645 2.147496 1.094437 2.164526 3.035654 19 H 3.452935 2.168976 1.090654 2.160226 3.483002 20 H 2.158192 1.094070 2.167396 2.767673 3.010199 21 H 2.145932 1.090267 2.176612 3.484455 3.907561 22 H 1.102884 2.193614 2.919887 3.616466 3.239036 23 H 1.100208 2.208602 3.474362 3.910211 3.226567 6 7 8 9 10 6 C 0.000000 7 C 1.459103 0.000000 8 H 2.029533 1.104316 0.000000 9 H 2.144992 1.087158 1.790438 0.000000 10 H 2.119419 1.092498 1.744166 1.807903 0.000000 11 H 1.946958 2.917534 3.554285 3.702380 2.841372 12 O 3.262475 3.326488 2.436662 4.111781 3.816952 13 H 3.921073 4.037444 3.188434 4.917120 4.340995 14 H 3.907308 3.916156 2.953958 4.528715 4.534367 15 H 2.116522 2.621285 2.717231 3.683147 2.475688 16 H 3.343857 4.639297 4.905304 5.472286 4.816443 17 H 3.193394 4.265937 4.124803 5.192423 4.572900 18 H 3.062446 4.252552 4.148021 4.786380 5.032577 19 H 3.917637 5.328089 5.471480 5.891997 5.934354 20 H 2.942377 4.301055 4.931186 4.596904 4.822614 21 H 3.429748 4.661319 5.061378 4.761881 5.481460 22 H 2.052565 2.707841 2.951491 2.647286 3.740227 23 H 2.069532 2.738812 3.530927 2.515110 3.477237 11 12 13 14 15 11 H 0.000000 12 O 4.352100 0.000000 13 H 4.656092 0.965313 0.000000 14 H 5.191350 0.965255 1.528444 0.000000 15 H 1.743928 2.973845 3.103155 3.912344 0.000000 16 H 2.284538 4.549597 4.605047 5.277416 2.748552 17 H 2.971556 3.040405 2.976388 3.717061 2.352740 18 H 3.837330 3.381979 3.848195 3.595579 3.759987 19 H 3.899733 4.848224 5.127328 5.206699 4.335308 20 H 2.814730 5.493456 6.012625 6.006532 4.092919 21 H 4.124468 5.381986 6.032704 5.621001 4.952858 22 H 3.760378 3.844612 4.711890 4.030098 4.004390 23 H 3.204203 5.006566 5.788442 5.414704 4.097693 16 17 18 19 20 16 H 0.000000 17 H 1.753532 0.000000 18 H 3.031806 2.360552 0.000000 19 H 2.364640 2.642568 1.755051 0.000000 20 H 2.851991 3.816438 3.059558 2.531382 0.000000 21 H 3.932372 4.290076 2.508233 2.492560 1.754650 22 H 4.487465 4.190000 2.700406 3.866594 3.071889 23 H 4.471843 4.775479 3.771256 4.333614 2.464956 21 22 23 21 H 0.000000 22 H 2.423138 0.000000 23 H 2.607212 1.717150 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0882046 1.5028740 1.1652237 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.6311971671 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.31D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000081 0.000039 0.000052 Rot= 1.000000 -0.000013 0.000029 -0.000047 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8147712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1215 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1601 283. Error on total polarization charges = 0.01035 SCF Done: E(RB3LYP) = -350.922234339 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.81970404D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000156996 -0.000079731 -0.000052590 2 6 0.000014440 -0.000044317 -0.000051475 3 6 -0.000025122 0.000042265 0.000067512 4 6 -0.000041639 0.000068013 0.000088237 5 6 -0.000215636 0.000211130 0.000179176 6 6 0.000115926 0.000033318 0.000042288 7 6 0.000390578 -0.000064024 0.000073886 8 1 0.000038391 0.000009090 0.000031762 9 1 0.000053461 -0.000019266 -0.000001871 10 1 0.000022467 -0.000005663 0.000001345 11 1 -0.000032285 -0.000015589 0.000027241 12 8 -0.000253972 -0.000235415 -0.000355886 13 1 -0.000191110 -0.000078622 -0.000200161 14 1 -0.000025686 0.000149695 0.000127520 15 1 -0.000034633 0.000040113 0.000028991 16 1 0.000006178 0.000000868 0.000012020 17 1 -0.000006451 0.000004149 -0.000005711 18 1 0.000003331 0.000004795 0.000010725 19 1 -0.000008564 0.000005299 0.000005348 20 1 -0.000004750 -0.000005678 -0.000009813 21 1 0.000003065 -0.000005236 -0.000005905 22 1 0.000020091 -0.000005169 -0.000001550 23 1 0.000014924 -0.000010025 -0.000011087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390578 RMS 0.000103817 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000806( 1) 3 C 2 -0.000189( 2) 1 -0.002408( 23) 4 C 3 -0.000247( 3) 2 -0.000910( 24) 1 -0.005300( 44) 0 5 C 4 0.000706( 4) 3 -0.001648( 25) 2 -0.002089( 45) 0 6 C 1 0.000036( 5) 2 -0.003899( 26) 3 -0.002469( 46) 0 7 C 6 -0.000128( 6) 1 0.000909( 27) 2 -0.001141( 47) 0 8 H 7 -0.000009( 7) 6 -0.000062( 28) 1 -0.000078( 48) 0 9 H 7 -0.000053( 8) 6 0.000037( 29) 1 -0.000023( 49) 0 10 H 7 0.000009( 9) 6 -0.000013( 30) 1 0.000039( 50) 0 11 H 6 0.000004( 10) 1 -0.000104( 31) 2 0.000001( 51) 0 12 O 5 -0.000093( 11) 6 -0.003568( 32) 1 0.000392( 52) 0 13 H 12 -0.000260( 12) 5 0.000210( 33) 6 0.000069( 53) 0 14 H 12 -0.000166( 13) 5 -0.000158( 34) 6 -0.000107( 54) 0 15 H 5 -0.000007( 14) 6 0.000014( 35) 1 0.000109( 55) 0 16 H 4 0.000006( 15) 3 -0.000005( 36) 2 0.000023( 56) 0 17 H 4 -0.000008( 16) 3 0.000010( 37) 2 0.000006( 57) 0 18 H 3 -0.000005( 17) 2 0.000019( 38) 1 -0.000011( 58) 0 19 H 3 0.000005( 18) 2 -0.000018( 39) 1 -0.000010( 59) 0 20 H 2 -0.000005( 19) 1 -0.000018( 40) 6 0.000014( 60) 0 21 H 2 0.000001( 20) 1 -0.000013( 41) 6 0.000010( 61) 0 22 H 1 0.000011( 21) 2 -0.000005( 42) 3 -0.000034( 62) 0 23 H 1 -0.000011( 22) 2 0.000033( 43) 3 -0.000015( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005300425 RMS 0.001124115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.20D-02 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 3.81D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.20D-02 PEZero: N= 4 I= 3 D= 1.85D-04 Err= 2.85D-06 PEZero: N= 4 I= 2 D= 5.54D-04 Err= 5.46D-09 PEZero: N= 4 I= 1 D= 9.23D-04 Err= 2.29D-06 Maximum DWI energy std dev = 0.000000078 at pt 31 Maximum DWI gradient std dev = 0.253186633 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 99 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07092 NET REACTION COORDINATE UP TO THIS POINT = 7.01844 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518395 -0.547745 -0.180204 2 6 0 -1.520594 -0.619356 1.344396 3 6 0 -0.079786 -0.618304 1.860605 4 6 0 0.647917 0.678195 1.481154 5 6 0 0.229378 1.244753 0.100091 6 6 0 -0.567471 0.397502 -0.769085 7 6 0 -0.447407 0.513523 -2.218442 8 1 0 0.496216 -0.012640 -2.447479 9 1 0 -1.264213 0.052485 -2.768153 10 1 0 -0.278217 1.548364 -2.525085 11 1 0 -0.526132 2.046930 0.265257 12 8 0 2.438883 -0.780889 -1.212680 13 1 0 3.270451 -0.366338 -0.951100 14 1 0 2.666872 -1.704182 -1.377741 15 1 0 1.039287 1.735209 -0.438061 16 1 0 0.468137 1.447032 2.233192 17 1 0 1.724224 0.507594 1.449022 18 1 0 0.446509 -1.476390 1.431087 19 1 0 -0.060786 -0.745079 2.943696 20 1 0 -2.070239 0.233014 1.754721 21 1 0 -2.050987 -1.518857 1.657861 22 1 0 -1.284323 -1.521980 -0.640981 23 1 0 -2.504119 -0.313746 -0.609303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526283 0.000000 3 C 2.497894 1.530489 0.000000 4 C 2.992649 2.530767 1.534420 0.000000 5 C 2.519191 2.843519 2.581854 1.550321 0.000000 6 C 1.464421 2.531649 2.860938 2.572845 1.451988 7 C 2.535294 3.889596 4.249094 3.861846 2.523554 8 H 3.079859 4.337504 4.388416 3.991794 2.853480 9 H 2.668776 4.174945 4.824751 4.701527 3.446613 10 H 3.380855 4.606018 4.895723 4.202959 2.690981 11 H 2.813425 3.043448 3.138125 2.174909 1.114255 12 O 4.096390 4.716163 3.976834 3.548694 3.272385 13 H 4.853889 5.318593 4.381011 3.726203 3.598435 14 H 4.504209 5.110944 4.382938 4.233814 4.101412 15 H 3.438038 3.908212 3.474940 2.225721 1.089085 16 H 3.708089 3.002494 2.169021 1.090409 2.155933 17 H 3.779245 3.436540 2.165987 1.090218 2.144197 18 H 2.705455 2.147444 1.094434 2.164558 3.036991 19 H 3.452871 2.169010 1.090651 2.160324 3.482774 20 H 2.158252 1.094080 2.167454 2.767923 3.008265 21 H 2.145972 1.090265 2.176634 3.484587 3.906950 22 H 1.102832 2.193690 2.919841 3.616321 3.239643 23 H 1.100243 2.208543 3.474276 3.910152 3.225549 6 7 8 9 10 6 C 0.000000 7 C 1.458942 0.000000 8 H 2.028954 1.104414 0.000000 9 H 2.144938 1.087157 1.790582 0.000000 10 H 2.119360 1.092498 1.744278 1.808017 0.000000 11 H 1.947353 2.919982 3.556116 3.704612 2.845354 12 O 3.259378 3.319297 2.426703 4.102064 3.811885 13 H 3.917426 4.025267 3.171850 4.903088 4.328575 14 H 3.904934 3.914553 2.952524 4.524660 4.535307 15 H 2.116768 2.621551 2.718026 3.683341 2.475156 16 H 3.344797 4.639688 4.903072 5.473504 4.817522 17 H 3.191236 4.262195 4.118418 5.188684 4.570175 18 H 3.062741 4.251811 4.145878 4.785148 5.032461 19 H 3.917520 5.327403 5.469139 5.891482 5.934200 20 H 2.941932 4.300964 4.930063 4.597680 4.822679 21 H 3.429770 4.661305 5.060707 4.762114 5.481569 22 H 2.052974 2.707782 2.951587 2.646546 3.740202 23 H 2.069302 2.739300 3.531511 2.516371 3.477400 11 12 13 14 15 11 H 0.000000 12 O 4.355706 0.000000 13 H 4.660196 0.965288 0.000000 14 H 5.192837 0.965243 1.528450 0.000000 15 H 1.744237 2.981552 3.107700 3.919368 0.000000 16 H 2.284998 4.552088 4.613132 5.272895 2.746789 17 H 2.972365 3.042299 2.985826 3.710947 2.353138 18 H 3.836532 3.382717 3.857677 3.587675 3.762907 19 H 3.896908 4.850267 5.139068 5.199501 4.335697 20 H 2.809459 5.492327 6.016948 6.000439 4.090726 21 H 4.120602 5.379920 6.037606 5.613148 4.952941 22 H 3.759420 3.839052 4.709315 4.023426 4.006198 23 H 3.201575 5.001556 5.784916 5.409525 4.096739 16 17 18 19 20 16 H 0.000000 17 H 1.753631 0.000000 18 H 3.031540 2.359888 0.000000 19 H 2.364302 2.643766 1.755036 0.000000 20 H 2.854142 3.816647 3.059546 2.531448 0.000000 21 H 3.933635 4.289795 2.508131 2.492590 1.754651 22 H 4.488543 4.187916 2.700245 3.866591 3.071979 23 H 4.473749 4.773907 3.771093 4.333559 2.464916 21 22 23 21 H 0.000000 22 H 2.423316 0.000000 23 H 2.607232 1.717188 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0908216 1.5016991 1.1662460 Standard basis: 6-311+G(2d,p) (5D, 7F) 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.6698224912 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 6.33D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557508/Gau-1300.chk" B after Tr= 0.000079 0.000033 0.000054 Rot= 1.000000 -0.000017 0.000029 -0.000042 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8157603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1620 169. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1611 220. Error on total polarization charges = 0.01034 SCF Done: E(RB3LYP) = -350.922255726 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.81646740D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.35D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 7.03D-03 1.43D-02. 66 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 8.92D-05 1.37D-03. 66 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 2.70D-07 5.74D-05. 66 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 3.88D-10 1.44D-06. 36 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 3.57D-13 7.51D-08. 4 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 4.42D-16 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 370 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159153 -0.000082940 -0.000053462 2 6 0.000015135 -0.000043760 -0.000052496 3 6 -0.000025991 0.000042884 0.000069591 4 6 -0.000038589 0.000065391 0.000084824 5 6 -0.000209502 0.000204765 0.000173541 6 6 0.000113031 0.000034628 0.000039979 7 6 0.000371832 -0.000051232 0.000070958 8 1 0.000034387 0.000009072 0.000029027 9 1 0.000049880 -0.000016126 -0.000001212 10 1 0.000021460 -0.000004538 0.000001507 11 1 -0.000029075 -0.000016431 0.000025533 12 8 -0.000262947 -0.000236475 -0.000345584 13 1 -0.000166427 -0.000069570 -0.000183443 14 1 -0.000026690 0.000139010 0.000118716 15 1 -0.000034410 0.000037121 0.000028401 16 1 0.000006346 0.000000867 0.000011039 17 1 -0.000006321 0.000003739 -0.000005625 18 1 0.000003056 0.000004605 0.000011332 19 1 -0.000008751 0.000005781 0.000005322 20 1 -0.000004507 -0.000005531 -0.000010162 21 1 0.000002947 -0.000004967 -0.000005687 22 1 0.000021029 -0.000004953 -0.000001025 23 1 0.000014956 -0.000011342 -0.000011076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371832 RMS 0.000100341 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000771( 1) 3 C 2 -0.000186( 2) 1 -0.002306( 23) 4 C 3 -0.000246( 3) 2 -0.000897( 24) 1 -0.005116( 44) 0 5 C 4 0.000676( 4) 3 -0.001612( 25) 2 -0.002005( 45) 0 6 C 1 0.000041( 5) 2 -0.003752( 26) 3 -0.002363( 46) 0 7 C 6 -0.000120( 6) 1 0.000887( 27) 2 -0.001049( 47) 0 8 H 7 -0.000009( 7) 6 -0.000056( 28) 1 -0.000071( 48) 0 9 H 7 -0.000049( 8) 6 0.000033( 29) 1 -0.000018( 49) 0 10 H 7 0.000009( 9) 6 -0.000013( 30) 1 0.000036( 50) 0 11 H 6 0.000002( 10) 1 -0.000097( 31) 2 0.000004( 51) 0 12 O 5 -0.000087( 11) 6 -0.003450( 32) 1 0.000341( 52) 0 13 H 12 -0.000231( 12) 5 0.000196( 33) 6 0.000055( 53) 0 14 H 12 -0.000154( 13) 5 -0.000152( 34) 6 -0.000098( 54) 0 15 H 5 -0.000009( 14) 6 0.000013( 35) 1 0.000104( 55) 0 16 H 4 0.000005( 15) 3 -0.000003( 36) 2 0.000022( 56) 0 17 H 4 -0.000007( 16) 3 0.000010( 37) 2 0.000006( 57) 0 18 H 3 -0.000006( 17) 2 0.000019( 38) 1 -0.000012( 58) 0 19 H 3 0.000005( 18) 2 -0.000018( 39) 1 -0.000011( 59) 0 20 H 2 -0.000006( 19) 1 -0.000018( 40) 6 0.000013( 60) 0 21 H 2 0.000001( 20) 1 -0.000013( 41) 6 0.000010( 61) 0 22 H 1 0.000011( 21) 2 -0.000006( 42) 3 -0.000035( 62) 0 23 H 1 -0.000011( 22) 2 0.000034( 43) 3 -0.000017( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005116109 RMS 0.001082703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 100 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000000333333333 PEZero: N= 2 I= 1 D= 3.69D-04 Err= 1.63D-02 PEZero: N= 3 I= 2 D= 3.69D-04 Err= 6.17D-06 PEZero: N= 3 I= 1 D= 7.39D-04 Err= 1.63D-02 PEZero: N= 4 I= 3 D= 1.85D-04 Err= 4.63D-06 PEZero: N= 4 I= 2 D= 5.54D-04 Err= 2.83D-06 PEZero: N= 4 I= 1 D= 9.23D-04 Err= 6.25D-06 PEZero: N= 5 I= 4 D= 1.85D-04 Err= 3.09D-06 PEZero: N= 5 I= 3 D= 3.69D-04 Err= 3.38D-09 PEZero: N= 5 I= 2 D= 7.39D-04 Err= 1.42D-06 Maximum DWI energy std dev = 0.000000029 at pt 37 Maximum DWI gradient std dev = 0.185948188 at pt 129 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 100 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.07091 NET REACTION COORDINATE UP TO THIS POINT = 7.08935 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -350.907864 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01439 -7.08935 2 -0.01437 -7.01844 3 -0.01435 -6.94753 4 -0.01433 -6.87662 5 -0.01430 -6.80570 6 -0.01428 -6.73479 7 -0.01425 -6.66388 8 -0.01422 -6.59297 9 -0.01420 -6.52206 10 -0.01417 -6.45114 11 -0.01414 -6.38023 12 -0.01411 -6.30932 13 -0.01408 -6.23841 14 -0.01404 -6.16750 15 -0.01401 -6.09658 16 -0.01397 -6.02567 17 -0.01394 -5.95476 18 -0.01390 -5.88385 19 -0.01386 -5.81294 20 -0.01382 -5.74203 21 -0.01378 -5.67112 22 -0.01374 -5.60020 23 -0.01370 -5.52929 24 -0.01366 -5.45838 25 -0.01361 -5.38746 26 -0.01357 -5.31655 27 -0.01352 -5.24563 28 -0.01348 -5.17472 29 -0.01343 -5.10381 30 -0.01338 -5.03289 31 -0.01334 -4.96198 32 -0.01329 -4.89106 33 -0.01324 -4.82015 34 -0.01319 -4.74924 35 -0.01314 -4.67832 36 -0.01308 -4.60741 37 -0.01303 -4.53649 38 -0.01297 -4.46558 39 -0.01291 -4.39466 40 -0.01285 -4.32375 41 -0.01279 -4.25283 42 -0.01273 -4.18192 43 -0.01267 -4.11100 44 -0.01261 -4.04009 45 -0.01255 -3.96918 46 -0.01249 -3.89826 47 -0.01242 -3.82735 48 -0.01236 -3.75643 49 -0.01230 -3.68552 50 -0.01223 -3.61461 51 -0.01217 -3.54370 52 -0.01211 -3.47280 53 -0.01204 -3.40190 54 -0.01198 -3.33099 55 -0.01191 -3.26009 56 -0.01184 -3.18919 57 -0.01177 -3.11829 58 -0.01169 -3.04740 59 -0.01161 -2.97651 60 -0.01153 -2.90563 61 -0.01144 -2.83474 62 -0.01134 -2.76386 63 -0.01123 -2.69298 64 -0.01112 -2.62210 65 -0.01099 -2.55122 66 -0.01085 -2.48034 67 -0.01070 -2.40947 68 -0.01052 -2.33859 69 -0.01033 -2.26771 70 -0.01012 -2.19683 71 -0.00988 -2.12595 72 -0.00961 -2.05506 73 -0.00932 -1.98417 74 -0.00900 -1.91327 75 -0.00866 -1.84237 76 -0.00828 -1.77147 77 -0.00787 -1.70057 78 -0.00744 -1.62966 79 -0.00699 -1.55875 80 -0.00651 -1.48784 81 -0.00602 -1.41693 82 -0.00552 -1.34601 83 -0.00502 -1.27510 84 -0.00453 -1.20419 85 -0.00405 -1.13327 86 -0.00359 -1.06236 87 -0.00315 -0.99144 88 -0.00273 -0.92053 89 -0.00234 -0.84962 90 -0.00198 -0.77871 91 -0.00164 -0.70779 92 -0.00134 -0.63688 93 -0.00106 -0.56598 94 -0.00082 -0.49507 95 -0.00060 -0.42416 96 -0.00042 -0.35325 97 -0.00027 -0.28235 98 -0.00015 -0.21144 99 -0.00007 -0.14055 100 -0.00002 -0.06984 101 0.00000 0.00000 102 -0.00002 0.06741 103 -0.00006 0.13812 104 -0.00013 0.20901 105 -0.00023 0.27992 106 -0.00034 0.35083 107 -0.00048 0.42174 108 -0.00062 0.49265 109 -0.00078 0.56356 110 -0.00094 0.63446 111 -0.00110 0.70537 112 -0.00126 0.77627 113 -0.00142 0.84717 114 -0.00157 0.91808 115 -0.00172 0.98898 116 -0.00186 1.05988 117 -0.00200 1.13077 118 -0.00213 1.20167 119 -0.00226 1.27257 120 -0.00238 1.34346 121 -0.00250 1.41436 122 -0.00261 1.48526 123 -0.00272 1.55615 124 -0.00283 1.62705 125 -0.00294 1.69796 126 -0.00304 1.76886 127 -0.00315 1.83977 128 -0.00325 1.91068 129 -0.00336 1.98160 130 -0.00346 2.05251 131 -0.00357 2.12343 132 -0.00367 2.19435 133 -0.00378 2.26526 134 -0.00388 2.33618 135 -0.00399 2.40710 136 -0.00410 2.47802 137 -0.00421 2.54894 138 -0.00432 2.61986 139 -0.00444 2.69078 140 -0.00455 2.76169 141 -0.00467 2.83261 142 -0.00478 2.90353 143 -0.00490 2.97445 144 -0.00502 3.04537 145 -0.00515 3.11629 146 -0.00527 3.18721 147 -0.00540 3.25813 148 -0.00553 3.32905 149 -0.00566 3.39997 150 -0.00579 3.47089 151 -0.00592 3.54181 152 -0.00606 3.61273 153 -0.00620 3.68365 154 -0.00634 3.75457 155 -0.00648 3.82549 156 -0.00663 3.89640 157 -0.00678 3.96732 158 -0.00693 4.03824 159 -0.00708 4.10916 160 -0.00723 4.18008 161 -0.00739 4.25100 162 -0.00755 4.32192 163 -0.00772 4.39284 164 -0.00788 4.46376 165 -0.00805 4.53468 166 -0.00823 4.60559 167 -0.00841 4.67651 168 -0.00859 4.74743 169 -0.00878 4.81835 170 -0.00897 4.88927 171 -0.00917 4.96019 172 -0.00937 5.03111 173 -0.00958 5.10202 174 -0.00979 5.17294 175 -0.01001 5.24386 176 -0.01024 5.31478 177 -0.01047 5.38570 178 -0.01071 5.45662 179 -0.01096 5.52754 180 -0.01121 5.59846 181 -0.01147 5.66938 182 -0.01174 5.74030 183 -0.01201 5.81122 184 -0.01229 5.88214 185 -0.01257 5.95306 186 -0.01286 6.02398 187 -0.01315 6.09490 188 -0.01345 6.16582 189 -0.01375 6.23674 190 -0.01405 6.30766 191 -0.01435 6.37858 192 -0.01465 6.44950 193 -0.01496 6.52042 194 -0.01526 6.59134 195 -0.01555 6.66226 196 -0.01585 6.73318 197 -0.01613 6.80410 198 -0.01641 6.87501 199 -0.01668 6.94593 200 -0.01693 7.01685 201 -0.01718 7.08777 -------------------------------------------------------------------------- Total number of points: 200 Total number of gradient calculations: 203 Total number of Hessian calculations: 41 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518395 -0.547745 -0.180204 2 6 0 -1.520594 -0.619356 1.344396 3 6 0 -0.079786 -0.618304 1.860605 4 6 0 0.647917 0.678195 1.481154 5 6 0 0.229378 1.244753 0.100091 6 6 0 -0.567471 0.397502 -0.769085 7 6 0 -0.447407 0.513523 -2.218442 8 1 0 0.496216 -0.012640 -2.447479 9 1 0 -1.264213 0.052485 -2.768153 10 1 0 -0.278217 1.548364 -2.525085 11 1 0 -0.526132 2.046930 0.265257 12 8 0 2.438883 -0.780889 -1.212680 13 1 0 3.270451 -0.366338 -0.951100 14 1 0 2.666872 -1.704182 -1.377741 15 1 0 1.039287 1.735209 -0.438061 16 1 0 0.468137 1.447032 2.233192 17 1 0 1.724224 0.507594 1.449022 18 1 0 0.446509 -1.476390 1.431087 19 1 0 -0.060786 -0.745079 2.943696 20 1 0 -2.070239 0.233014 1.754721 21 1 0 -2.050987 -1.518857 1.657861 22 1 0 -1.284323 -1.521980 -0.640981 23 1 0 -2.504119 -0.313746 -0.609303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526283 0.000000 3 C 2.497894 1.530489 0.000000 4 C 2.992649 2.530767 1.534420 0.000000 5 C 2.519191 2.843519 2.581854 1.550321 0.000000 6 C 1.464421 2.531649 2.860938 2.572845 1.451988 7 C 2.535294 3.889596 4.249094 3.861846 2.523554 8 H 3.079859 4.337504 4.388416 3.991794 2.853480 9 H 2.668776 4.174945 4.824751 4.701527 3.446613 10 H 3.380855 4.606018 4.895723 4.202959 2.690981 11 H 2.813425 3.043448 3.138125 2.174909 1.114255 12 O 4.096390 4.716163 3.976834 3.548694 3.272385 13 H 4.853889 5.318593 4.381011 3.726203 3.598435 14 H 4.504209 5.110944 4.382938 4.233814 4.101412 15 H 3.438038 3.908212 3.474940 2.225721 1.089085 16 H 3.708089 3.002494 2.169021 1.090409 2.155933 17 H 3.779245 3.436540 2.165987 1.090218 2.144197 18 H 2.705455 2.147444 1.094434 2.164558 3.036991 19 H 3.452871 2.169010 1.090651 2.160324 3.482774 20 H 2.158252 1.094080 2.167454 2.767923 3.008265 21 H 2.145972 1.090265 2.176634 3.484587 3.906950 22 H 1.102832 2.193690 2.919841 3.616321 3.239643 23 H 1.100243 2.208543 3.474276 3.910152 3.225549 6 7 8 9 10 6 C 0.000000 7 C 1.458942 0.000000 8 H 2.028954 1.104414 0.000000 9 H 2.144938 1.087157 1.790582 0.000000 10 H 2.119360 1.092498 1.744278 1.808017 0.000000 11 H 1.947353 2.919982 3.556116 3.704612 2.845354 12 O 3.259378 3.319297 2.426703 4.102064 3.811885 13 H 3.917426 4.025267 3.171850 4.903088 4.328575 14 H 3.904934 3.914553 2.952524 4.524660 4.535307 15 H 2.116768 2.621551 2.718026 3.683341 2.475156 16 H 3.344797 4.639688 4.903072 5.473504 4.817522 17 H 3.191236 4.262195 4.118418 5.188684 4.570175 18 H 3.062741 4.251811 4.145878 4.785148 5.032461 19 H 3.917520 5.327403 5.469139 5.891482 5.934200 20 H 2.941932 4.300964 4.930063 4.597680 4.822679 21 H 3.429770 4.661305 5.060707 4.762114 5.481569 22 H 2.052974 2.707782 2.951587 2.646546 3.740202 23 H 2.069302 2.739300 3.531511 2.516371 3.477400 11 12 13 14 15 11 H 0.000000 12 O 4.355706 0.000000 13 H 4.660196 0.965288 0.000000 14 H 5.192837 0.965243 1.528450 0.000000 15 H 1.744237 2.981552 3.107700 3.919368 0.000000 16 H 2.284998 4.552088 4.613132 5.272895 2.746789 17 H 2.972365 3.042299 2.985826 3.710947 2.353138 18 H 3.836532 3.382717 3.857677 3.587675 3.762907 19 H 3.896908 4.850267 5.139068 5.199501 4.335697 20 H 2.809459 5.492327 6.016948 6.000439 4.090726 21 H 4.120602 5.379920 6.037606 5.613148 4.952941 22 H 3.759420 3.839052 4.709315 4.023426 4.006198 23 H 3.201575 5.001556 5.784916 5.409525 4.096739 16 17 18 19 20 16 H 0.000000 17 H 1.753631 0.000000 18 H 3.031540 2.359888 0.000000 19 H 2.364302 2.643766 1.755036 0.000000 20 H 2.854142 3.816647 3.059546 2.531448 0.000000 21 H 3.933635 4.289795 2.508131 2.492590 1.754651 22 H 4.488543 4.187916 2.700245 3.866591 3.071979 23 H 4.473749 4.773907 3.771093 4.333559 2.464916 21 22 23 21 H 0.000000 22 H 2.423316 0.000000 23 H 2.607232 1.717188 0.000000 Symmetry turned off by external request. Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0908216 1.5016991 1.1662460 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.14109 -10.31159 -10.21843 -10.21641 -10.20682 Alpha occ. eigenvalues -- -10.19154 -10.18742 -10.18038 -1.02737 -0.90647 Alpha occ. eigenvalues -- -0.81395 -0.79210 -0.73444 -0.66933 -0.62341 Alpha occ. eigenvalues -- -0.54946 -0.54551 -0.52322 -0.51659 -0.48654 Alpha occ. eigenvalues -- -0.46437 -0.45586 -0.43306 -0.42522 -0.42096 Alpha occ. eigenvalues -- -0.40830 -0.40479 -0.38390 -0.35320 -0.34650 Alpha occ. eigenvalues -- -0.34147 -0.33277 Alpha virt. eigenvalues -- -0.13572 -0.00903 0.01070 0.01615 0.02109 Alpha virt. eigenvalues -- 0.03648 0.03783 0.04275 0.04753 0.05298 Alpha virt. eigenvalues -- 0.06891 0.07501 0.08001 0.08772 0.08941 Alpha virt. eigenvalues -- 0.09190 0.09531 0.10896 0.11393 0.12568 Alpha virt. eigenvalues -- 0.13135 0.13450 0.13629 0.13708 0.14372 Alpha virt. eigenvalues -- 0.15811 0.16327 0.16962 0.17299 0.17532 Alpha virt. eigenvalues -- 0.17939 0.18757 0.19028 0.20353 0.20539 Alpha virt. eigenvalues -- 0.20702 0.21450 0.21603 0.22127 0.22443 Alpha virt. eigenvalues -- 0.23376 0.24315 0.25384 0.25770 0.26482 Alpha virt. eigenvalues -- 0.27189 0.28539 0.28959 0.29675 0.30155 Alpha virt. eigenvalues -- 0.31955 0.33549 0.33855 0.34250 0.35629 Alpha virt. eigenvalues -- 0.38896 0.40571 0.42939 0.43233 0.45115 Alpha virt. eigenvalues -- 0.46457 0.46842 0.47154 0.47562 0.48016 Alpha virt. eigenvalues -- 0.49766 0.51147 0.51772 0.52868 0.53441 Alpha virt. eigenvalues -- 0.54132 0.55097 0.56557 0.57933 0.58648 Alpha virt. eigenvalues -- 0.59643 0.60846 0.61466 0.62649 0.63611 Alpha virt. eigenvalues -- 0.63963 0.64738 0.64962 0.67085 0.68267 Alpha virt. eigenvalues -- 0.69246 0.70060 0.71167 0.72001 0.73343 Alpha virt. eigenvalues -- 0.74144 0.75712 0.76878 0.76969 0.81052 Alpha virt. eigenvalues -- 0.83600 0.85908 0.88815 0.89460 0.90789 Alpha virt. eigenvalues -- 0.92322 0.94806 0.96081 0.97692 0.98106 Alpha virt. eigenvalues -- 0.99918 1.01768 1.04276 1.05857 1.06558 Alpha virt. eigenvalues -- 1.07956 1.08237 1.13432 1.13859 1.15403 Alpha virt. eigenvalues -- 1.16589 1.17316 1.19214 1.19452 1.22492 Alpha virt. eigenvalues -- 1.24871 1.26772 1.26896 1.28950 1.30257 Alpha virt. eigenvalues -- 1.31902 1.33427 1.35037 1.35752 1.37281 Alpha virt. eigenvalues -- 1.39042 1.40218 1.42283 1.44856 1.45896 Alpha virt. eigenvalues -- 1.46434 1.50771 1.51576 1.54330 1.60554 Alpha virt. eigenvalues -- 1.63907 1.68058 1.69180 1.71610 1.72185 Alpha virt. eigenvalues -- 1.73962 1.76613 1.77924 1.80413 1.82635 Alpha virt. eigenvalues -- 1.84234 1.85063 1.90118 1.91546 1.91884 Alpha virt. eigenvalues -- 1.94669 1.97519 2.02514 2.03210 2.04180 Alpha virt. eigenvalues -- 2.04565 2.07799 2.12609 2.16201 2.18032 Alpha virt. eigenvalues -- 2.19696 2.20635 2.22763 2.25077 2.27974 Alpha virt. eigenvalues -- 2.30090 2.31682 2.33088 2.33352 2.35560 Alpha virt. eigenvalues -- 2.36743 2.37820 2.39124 2.40141 2.41415 Alpha virt. eigenvalues -- 2.42456 2.45349 2.49016 2.51362 2.54550 Alpha virt. eigenvalues -- 2.58383 2.59309 2.64094 2.68319 2.70655 Alpha virt. eigenvalues -- 2.73343 2.73967 2.76465 2.79412 2.80828 Alpha virt. eigenvalues -- 2.82543 2.84320 2.85856 2.86622 2.88656 Alpha virt. eigenvalues -- 2.89706 2.93180 2.96166 2.99077 3.03143 Alpha virt. eigenvalues -- 3.08352 3.10601 3.15331 3.17464 3.23091 Alpha virt. eigenvalues -- 3.24472 3.27392 3.29984 3.30942 3.33332 Alpha virt. eigenvalues -- 3.35260 3.39283 3.40666 3.42744 3.42911 Alpha virt. eigenvalues -- 3.45352 3.50535 3.50920 3.52333 3.54570 Alpha virt. eigenvalues -- 3.55016 3.56615 3.57529 3.59430 3.60793 Alpha virt. eigenvalues -- 3.62261 3.64063 3.65429 3.67912 3.68882 Alpha virt. eigenvalues -- 3.70464 3.75210 3.77586 3.80127 3.81315 Alpha virt. eigenvalues -- 3.88767 3.93473 3.98477 4.02606 4.05844 Alpha virt. eigenvalues -- 4.16655 4.17795 4.18675 4.24550 4.25950 Alpha virt. eigenvalues -- 4.29157 4.34606 4.37509 4.43636 4.48307 Alpha virt. eigenvalues -- 4.55112 4.70821 4.76956 4.98332 5.42954 Alpha virt. eigenvalues -- 5.82578 6.79314 6.80214 6.86817 6.92378 Alpha virt. eigenvalues -- 7.10075 23.70796 23.87195 23.90492 23.95859 Alpha virt. eigenvalues -- 24.01617 24.06966 24.13513 49.87668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.181390 -0.170955 0.000944 0.083567 -0.106934 0.017740 2 C -0.170955 5.774639 -0.039156 0.088030 -0.235456 0.265283 3 C 0.000944 -0.039156 5.475805 -0.181384 0.463138 -0.310229 4 C 0.083567 0.088030 -0.181384 5.780600 -0.659298 0.241170 5 C -0.106934 -0.235456 0.463138 -0.659298 7.152361 -0.386539 6 C 0.017740 0.265283 -0.310229 0.241170 -0.386539 5.400674 7 C -0.113094 -0.188948 0.061141 0.043900 -0.189588 -0.221959 8 H -0.008223 0.003482 -0.002550 -0.007234 -0.037970 0.046565 9 H -0.007812 0.003976 0.001690 -0.003973 0.031569 -0.064695 10 H 0.013905 0.001537 -0.002594 0.011073 -0.025911 -0.012029 11 H -0.034231 0.000460 0.008161 -0.026010 0.370502 -0.005045 12 O -0.000131 -0.016516 -0.015309 0.076401 -0.040388 -0.142318 13 H 0.003305 0.001257 -0.001010 -0.009743 0.010595 0.012606 14 H 0.000774 0.000948 -0.001059 0.000939 -0.006977 0.013995 15 H 0.029023 0.001201 0.002441 -0.028065 0.434443 -0.061492 16 H 0.015746 -0.009802 -0.035797 0.411126 -0.005106 -0.018168 17 H -0.017457 0.008940 -0.027359 0.458373 -0.060927 -0.000305 18 H 0.000207 -0.070853 0.482912 -0.081278 0.019891 -0.005263 19 H 0.013765 -0.041918 0.406218 -0.014405 -0.005089 0.006395 20 H -0.089710 0.433475 -0.039519 0.014207 -0.029838 0.037003 21 H -0.012424 0.427363 -0.043028 0.006160 0.002558 -0.009197 22 H 0.381764 -0.044209 -0.004465 0.014085 -0.026518 -0.019070 23 H 0.374518 -0.001145 0.009474 -0.009162 0.025429 -0.019711 7 8 9 10 11 12 1 C -0.113094 -0.008223 -0.007812 0.013905 -0.034231 -0.000131 2 C -0.188948 0.003482 0.003976 0.001537 0.000460 -0.016516 3 C 0.061141 -0.002550 0.001690 -0.002594 0.008161 -0.015309 4 C 0.043900 -0.007234 -0.003973 0.011073 -0.026010 0.076401 5 C -0.189588 -0.037970 0.031569 -0.025911 0.370502 -0.040388 6 C -0.221959 0.046565 -0.064695 -0.012029 -0.005045 -0.142318 7 C 5.974710 0.364750 0.411135 0.381345 0.015561 0.107075 8 H 0.364750 0.431366 -0.015863 -0.015582 0.001108 -0.014553 9 H 0.411135 -0.015863 0.493392 -0.020765 -0.000806 0.000421 10 H 0.381345 -0.015582 -0.020765 0.475029 -0.000954 0.000392 11 H 0.015561 0.001108 -0.000806 -0.000954 0.464856 0.001115 12 O 0.107075 -0.014553 0.000421 0.000392 0.001115 8.022916 13 H -0.009689 0.000643 -0.000014 -0.000061 -0.000030 0.321780 14 H -0.005161 0.000462 -0.000007 -0.000005 -0.000004 0.319730 15 H -0.017916 -0.001149 0.000208 0.002317 -0.023668 0.001740 16 H -0.000613 -0.000012 0.000018 -0.000031 -0.015507 0.000235 17 H -0.000252 0.000307 -0.000004 -0.000046 0.004892 -0.000391 18 H 0.008111 -0.000056 0.000016 0.000014 -0.000588 0.000839 19 H 0.000244 -0.000004 -0.000002 0.000001 0.000092 0.000254 20 H 0.016587 -0.000042 0.000013 0.000050 0.000008 -0.000061 21 H -0.004113 0.000014 -0.000051 0.000006 0.000087 0.000028 22 H 0.032022 -0.001625 0.001160 0.000480 0.000543 0.000216 23 H -0.040206 0.000933 0.001852 -0.000949 -0.001937 0.000090 13 14 15 16 17 18 1 C 0.003305 0.000774 0.029023 0.015746 -0.017457 0.000207 2 C 0.001257 0.000948 0.001201 -0.009802 0.008940 -0.070853 3 C -0.001010 -0.001059 0.002441 -0.035797 -0.027359 0.482912 4 C -0.009743 0.000939 -0.028065 0.411126 0.458373 -0.081278 5 C 0.010595 -0.006977 0.434443 -0.005106 -0.060927 0.019891 6 C 0.012606 0.013995 -0.061492 -0.018168 -0.000305 -0.005263 7 C -0.009689 -0.005161 -0.017916 -0.000613 -0.000252 0.008111 8 H 0.000643 0.000462 -0.001149 -0.000012 0.000307 -0.000056 9 H -0.000014 -0.000007 0.000208 0.000018 -0.000004 0.000016 10 H -0.000061 -0.000005 0.002317 -0.000031 -0.000046 0.000014 11 H -0.000030 -0.000004 -0.023668 -0.015507 0.004892 -0.000588 12 O 0.321780 0.319730 0.001740 0.000235 -0.000391 0.000839 13 H 0.384331 -0.023241 -0.000574 -0.000010 0.000283 -0.000036 14 H -0.023241 0.388655 0.000079 -0.000003 -0.000021 -0.000054 15 H -0.000574 0.000079 0.497889 0.001859 -0.009526 -0.000038 16 H -0.000010 -0.000003 0.001859 0.563590 -0.039025 0.006960 17 H 0.000283 -0.000021 -0.009526 -0.039025 0.555215 -0.012081 18 H -0.000036 -0.000054 -0.000038 0.006960 -0.012081 0.557809 19 H -0.000002 0.000007 -0.000102 -0.011468 0.000554 -0.035864 20 H 0.000000 0.000001 0.000018 0.001237 -0.000177 0.006414 21 H -0.000000 -0.000004 0.000035 -0.000194 -0.000204 -0.004828 22 H -0.000006 -0.000024 -0.000280 -0.000071 0.000240 -0.000120 23 H -0.000000 -0.000000 -0.000081 0.000140 0.000013 0.000252 19 20 21 22 23 1 C 0.013765 -0.089710 -0.012424 0.381764 0.374518 2 C -0.041918 0.433475 0.427363 -0.044209 -0.001145 3 C 0.406218 -0.039519 -0.043028 -0.004465 0.009474 4 C -0.014405 0.014207 0.006160 0.014085 -0.009162 5 C -0.005089 -0.029838 0.002558 -0.026518 0.025429 6 C 0.006395 0.037003 -0.009197 -0.019070 -0.019711 7 C 0.000244 0.016587 -0.004113 0.032022 -0.040206 8 H -0.000004 -0.000042 0.000014 -0.001625 0.000933 9 H -0.000002 0.000013 -0.000051 0.001160 0.001852 10 H 0.000001 0.000050 0.000006 0.000480 -0.000949 11 H 0.000092 0.000008 0.000087 0.000543 -0.001937 12 O 0.000254 -0.000061 0.000028 0.000216 0.000090 13 H -0.000002 0.000000 -0.000000 -0.000006 -0.000000 14 H 0.000007 0.000001 -0.000004 -0.000024 -0.000000 15 H -0.000102 0.000018 0.000035 -0.000280 -0.000081 16 H -0.011468 0.001237 -0.000194 -0.000071 0.000140 17 H 0.000554 -0.000177 -0.000204 0.000240 0.000013 18 H -0.035864 0.006414 -0.004828 -0.000120 0.000252 19 H 0.568758 -0.005318 -0.003903 -0.000150 -0.000241 20 H -0.005318 0.548881 -0.033451 0.005360 -0.005055 21 H -0.003903 -0.033451 0.550236 -0.008449 -0.002704 22 H -0.000150 0.005360 -0.008449 0.472016 -0.017269 23 H -0.000241 -0.005055 -0.002704 -0.017269 0.477120 Mulliken charges: 1 1 C -0.555678 2 C -0.191634 3 C -0.208466 4 C -0.209080 5 C -0.693946 6 C 1.234589 7 C -0.625044 8 H 0.255232 9 H 0.168543 10 H 0.192778 11 H 0.241395 12 O -0.623564 13 H 0.309613 14 H 0.310970 15 H 0.171635 16 H 0.134893 17 H 0.138960 18 H 0.127634 19 H 0.122178 20 H 0.139918 21 H 0.136063 22 H 0.214369 23 H 0.208640 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.132669 2 C 0.084347 3 C 0.041347 4 C 0.064773 5 C -0.280916 6 C 1.234589 7 C -0.008491 12 O -0.002981 APT charges: 1 1 C -0.802796 2 C -0.884193 3 C -0.793237 4 C -0.803892 5 C -0.985168 6 C 0.368789 7 C -1.007715 8 H 0.351176 9 H 0.519708 10 H 0.507166 11 H 0.489004 12 O -1.435738 13 H 0.713558 14 H 0.743718 15 H 0.436481 16 H 0.501421 17 H 0.372369 18 H 0.245414 19 H 0.564269 20 H 0.411405 21 H 0.544730 22 H 0.390704 23 H 0.552825 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.140733 2 C 0.071943 3 C 0.016447 4 C 0.069898 5 C -0.059683 6 C 0.368789 7 C 0.370336 12 O 0.021538 Electronic spatial extent (au): = 1183.0949 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2314 Y= 0.6591 Z= -2.5540 Tot= 2.6478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9406 YY= -40.0301 ZZ= -40.2620 XY= -2.4772 XZ= -0.4653 YZ= 0.7976 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4703 YY= -2.6192 ZZ= -2.8511 XY= -2.4772 XZ= -0.4653 YZ= 0.7976 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.6768 YYY= -4.4533 ZZZ= -15.5637 XYY= 9.8685 XXY= -13.8970 XXZ= -15.0094 XZZ= -1.7231 YZZ= 0.5356 YYZ= -9.7489 XYZ= 5.9458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.3837 YYYY= -226.2020 ZZZZ= -637.2804 XXXY= -37.2164 XXXZ= 16.1506 YYYX= -24.6085 YYYZ= 34.1348 ZZZX= 62.4091 ZZZY= 19.1616 XXYY= -105.2517 XXZZ= -197.8450 YYZZ= -140.4296 XXYZ= 25.9921 YYXZ= -1.1167 ZZXY= -7.7547 N-N= 4.036698224912D+02 E-N=-1.611694037132D+03 KE= 3.492634736021D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.019 7.360 117.479 0.479 2.256 123.049 This type of calculation cannot be archived. WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 5 days 21 hours 57 minutes 46.2 seconds. Elapsed time: 0 days 11 hours 52 minutes 51.9 seconds. File lengths (MBytes): RWF= 264 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 1 22:56:34 2021.