Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90917/Gau-4269.inp" -scrdir="/home/scan-user-1/run/90917/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4270. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Mar-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6750088.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- S styrene oxide --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.05439 1.11984 0.30699 C -1.44678 -0.16437 -0.05883 C -0.48228 -1.1278 -0.33968 C 0.87452 -0.80346 -0.25481 C 1.29804 0.48641 0.10822 C 0.30371 1.43764 0.39051 C 2.76203 0.82276 0.20967 C 3.58521 0.97903 -1.04769 O 3.19253 2.11156 -0.26808 H -1.80214 1.87711 0.52722 H -2.50249 -0.41347 -0.12462 H -0.7838 -2.13238 -0.62439 H 1.6145 -1.56989 -0.47551 H 0.59655 2.4467 0.67577 H 3.2767 0.44806 1.08963 H 4.62696 0.68693 -1.01683 H 3.10676 0.84765 -2.01023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3918 estimate D2E/DX2 ! ! R2 R(1,6) 1.3973 estimate D2E/DX2 ! ! R3 R(1,10) 1.0868 estimate D2E/DX2 ! ! R4 R(2,3) 1.3919 estimate D2E/DX2 ! ! R5 R(2,11) 1.0867 estimate D2E/DX2 ! ! R6 R(3,4) 1.3976 estimate D2E/DX2 ! ! R7 R(3,12) 1.0868 estimate D2E/DX2 ! ! R8 R(4,5) 1.4053 estimate D2E/DX2 ! ! R9 R(4,13) 1.088 estimate D2E/DX2 ! ! R10 R(5,6) 1.4047 estimate D2E/DX2 ! ! R11 R(5,7) 1.5056 estimate D2E/DX2 ! ! R12 R(6,14) 1.0887 estimate D2E/DX2 ! ! R13 R(7,8) 1.511 estimate D2E/DX2 ! ! R14 R(7,9) 1.4403 estimate D2E/DX2 ! ! R15 R(7,15) 1.0861 estimate D2E/DX2 ! ! R16 R(8,9) 1.4299 estimate D2E/DX2 ! ! R17 R(8,16) 1.0824 estimate D2E/DX2 ! ! R18 R(8,17) 1.0829 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9741 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.148 estimate D2E/DX2 ! ! A3 A(6,1,10) 119.8778 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7594 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0878 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.1528 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9887 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0277 estimate D2E/DX2 ! ! A9 A(4,3,12) 119.9837 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.4168 estimate D2E/DX2 ! ! A11 A(3,4,13) 118.9787 estimate D2E/DX2 ! ! A12 A(5,4,13) 119.6045 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.3953 estimate D2E/DX2 ! ! A14 A(4,5,7) 121.0315 estimate D2E/DX2 ! ! A15 A(6,5,7) 121.5664 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.4647 estimate D2E/DX2 ! ! A17 A(1,6,14) 119.202 estimate D2E/DX2 ! ! A18 A(5,6,14) 119.3325 estimate D2E/DX2 ! ! A19 A(5,7,8) 119.7883 estimate D2E/DX2 ! ! A20 A(5,7,9) 117.9167 estimate D2E/DX2 ! ! A21 A(5,7,15) 115.996 estimate D2E/DX2 ! ! A22 A(8,7,15) 116.8548 estimate D2E/DX2 ! ! A23 A(9,7,15) 115.8363 estimate D2E/DX2 ! ! A24 A(7,8,16) 118.2113 estimate D2E/DX2 ! ! A25 A(7,8,17) 119.1053 estimate D2E/DX2 ! ! A26 A(9,8,16) 117.5497 estimate D2E/DX2 ! ! A27 A(9,8,17) 117.3472 estimate D2E/DX2 ! ! A28 A(16,8,17) 114.6987 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0269 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -179.9838 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 179.9725 estimate D2E/DX2 ! ! D4 D(10,1,2,11) -0.0382 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1922 estimate D2E/DX2 ! ! D6 D(2,1,6,14) 179.8686 estimate D2E/DX2 ! ! D7 D(10,1,6,5) -179.7536 estimate D2E/DX2 ! ! D8 D(10,1,6,14) -0.0771 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.051 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 179.9132 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 179.9597 estimate D2E/DX2 ! ! D12 D(11,2,3,12) -0.0761 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.1429 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 179.8515 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 179.8929 estimate D2E/DX2 ! ! D16 D(12,3,4,13) -0.1127 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.3477 estimate D2E/DX2 ! ! D18 D(3,4,5,7) 179.4133 estimate D2E/DX2 ! ! D19 D(13,4,5,6) -179.6467 estimate D2E/DX2 ! ! D20 D(13,4,5,7) -0.5811 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.3724 estimate D2E/DX2 ! ! D22 D(4,5,6,14) 179.9516 estimate D2E/DX2 ! ! D23 D(7,5,6,1) -179.4327 estimate D2E/DX2 ! ! D24 D(7,5,6,14) 0.8913 estimate D2E/DX2 ! ! D25 D(4,5,7,8) 73.4401 estimate D2E/DX2 ! ! D26 D(4,5,7,9) 140.5079 estimate D2E/DX2 ! ! D27 D(4,5,7,15) -75.6797 estimate D2E/DX2 ! ! D28 D(6,5,7,8) -107.5335 estimate D2E/DX2 ! ! D29 D(6,5,7,9) -40.4658 estimate D2E/DX2 ! ! D30 D(6,5,7,15) 103.3466 estimate D2E/DX2 ! ! D31 D(5,7,8,16) -147.1783 estimate D2E/DX2 ! ! D32 D(5,7,8,17) 0.1047 estimate D2E/DX2 ! ! D33 D(15,7,8,16) 1.685 estimate D2E/DX2 ! ! D34 D(15,7,8,17) 148.968 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 90 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054390 1.119840 0.306990 2 6 0 -1.446780 -0.164370 -0.058830 3 6 0 -0.482280 -1.127800 -0.339680 4 6 0 0.874520 -0.803460 -0.254810 5 6 0 1.298040 0.486410 0.108220 6 6 0 0.303710 1.437640 0.390510 7 6 0 2.762030 0.822760 0.209670 8 6 0 3.585210 0.979030 -1.047690 9 8 0 3.192530 2.111560 -0.268080 10 1 0 -1.802140 1.877110 0.527220 11 1 0 -2.502490 -0.413470 -0.124620 12 1 0 -0.783800 -2.132380 -0.624390 13 1 0 1.614500 -1.569890 -0.475510 14 1 0 0.596550 2.446700 0.675770 15 1 0 3.276700 0.448060 1.089630 16 1 0 4.626960 0.686930 -1.016830 17 1 0 3.106760 0.847650 -2.010230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391758 0.000000 3 C 2.407774 1.391882 0.000000 4 C 2.781258 2.415632 1.397607 0.000000 5 C 2.444314 2.825855 2.444551 1.405320 0.000000 6 C 1.397286 2.415069 2.780727 2.400998 1.404713 7 C 3.829202 4.331351 3.825182 2.534369 1.505553 8 C 4.835377 5.254154 4.635136 3.339726 2.609588 9 O 4.398925 5.171735 4.899266 3.724337 2.524244 10 H 1.086779 2.153457 3.394559 3.868014 3.423554 11 H 2.152747 1.086693 2.153547 3.401946 3.912547 12 H 3.393762 2.152316 1.086810 2.156999 3.424739 13 H 3.869099 3.394193 2.147179 1.087977 2.160846 14 H 2.149921 3.395957 3.869375 3.392165 2.157994 15 H 4.452208 4.899520 4.319281 3.023953 2.209011 16 H 5.849585 6.207479 5.464075 4.108861 3.519610 17 H 4.770615 5.056370 4.424291 3.284899 2.808877 6 7 8 9 10 6 C 0.000000 7 C 2.540496 0.000000 8 C 3.612061 1.510960 0.000000 9 O 3.038616 1.440340 1.429900 0.000000 10 H 2.155557 4.695119 5.684226 5.063023 0.000000 11 H 3.400989 5.418043 6.312781 6.231341 2.482366 12 H 3.867524 4.690567 5.380363 5.826593 4.294093 13 H 3.393140 2.740633 3.272320 4.010770 4.955876 14 H 1.088729 2.746586 3.749194 2.782496 2.469861 15 H 3.210406 1.086101 2.223791 2.148882 5.305950 16 H 4.608108 2.236228 1.082367 2.155873 6.718180 17 H 3.737476 2.246645 1.082894 2.154045 5.621009 11 12 13 14 15 11 H 0.000000 12 H 2.481596 0.000000 13 H 4.290692 2.467874 0.000000 14 H 4.292464 4.956184 4.300542 0.000000 15 H 5.967887 5.107269 3.047080 3.368835 0.000000 16 H 7.268836 6.113824 3.802786 4.712313 2.513451 17 H 6.050590 5.092896 3.229041 4.009079 3.130125 16 17 16 H 0.000000 17 H 1.823097 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875046 1.228072 -0.109930 2 6 0 -2.613671 0.052380 -0.205697 3 6 0 -1.977941 -1.176931 -0.057449 4 6 0 -0.602544 -1.227294 0.185560 5 6 0 0.167531 -0.055781 0.282845 6 6 0 -0.500344 1.170966 0.133672 7 6 0 1.646372 -0.119688 0.557865 8 6 0 2.593227 -0.571784 -0.529368 9 8 0 2.503069 0.801969 -0.142992 10 1 0 -2.364901 2.191331 -0.225090 11 1 0 -3.682850 0.094629 -0.395366 12 1 0 -2.550744 -2.097684 -0.130005 13 1 0 -0.122858 -2.196948 0.301178 14 1 0 0.065612 2.098365 0.204065 15 1 0 1.930908 -0.345532 1.581412 16 1 0 3.482762 -1.116020 -0.239449 17 1 0 2.192024 -0.843533 -1.497793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2423993 1.1132771 0.9302166 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.2150871370 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 403.2044638542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.875046 1.228072 -0.109930 2 C 2 1.9255 1.100 -2.613671 0.052380 -0.205697 3 C 3 1.9255 1.100 -1.977941 -1.176931 -0.057449 4 C 4 1.9255 1.100 -0.602544 -1.227294 0.185560 5 C 5 1.9255 1.100 0.167531 -0.055781 0.282845 6 C 6 1.9255 1.100 -0.500344 1.170966 0.133672 7 C 7 1.9255 1.100 1.646372 -0.119688 0.557865 8 C 8 1.9255 1.100 2.593227 -0.571784 -0.529368 9 O 9 1.7500 1.100 2.503069 0.801969 -0.142992 10 H 10 1.4430 1.100 -2.364901 2.191331 -0.225090 11 H 11 1.4430 1.100 -3.682850 0.094629 -0.395366 12 H 12 1.4430 1.100 -2.550744 -2.097684 -0.130005 13 H 13 1.4430 1.100 -0.122858 -2.196948 0.301178 14 H 14 1.4430 1.100 0.065612 2.098365 0.204065 15 H 15 1.4430 1.100 1.930908 -0.345532 1.581412 16 H 16 1.4430 1.100 3.482762 -1.116020 -0.239449 17 H 17 1.4430 1.100 2.192024 -0.843533 -1.497793 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.63D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124113154. Requested convergence on RMS density matrix=1.00D-08 within 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= 6412332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1419. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 646 165. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-15 for 739 207. Error on total polarization charges = 0.00622 SCF Done: E(RB3LYP) = -384.867211308 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16804 -10.25023 -10.24019 -10.20276 -10.19353 Alpha occ. eigenvalues -- -10.19201 -10.19198 -10.19124 -10.19042 -1.07232 Alpha occ. eigenvalues -- -0.85533 -0.76289 -0.74432 -0.67376 -0.64401 Alpha occ. eigenvalues -- -0.60237 -0.58040 -0.52287 -0.49841 -0.47334 Alpha occ. eigenvalues -- -0.45197 -0.44430 -0.41776 -0.40448 -0.39715 Alpha occ. eigenvalues -- -0.36539 -0.34744 -0.34405 -0.30501 -0.27770 Alpha occ. eigenvalues -- -0.25213 -0.24739 Alpha virt. eigenvalues -- -0.00812 -0.00360 0.09426 0.09828 0.10955 Alpha virt. eigenvalues -- 0.12512 0.14713 0.14931 0.16089 0.16900 Alpha virt. eigenvalues -- 0.18538 0.19172 0.20424 0.26153 0.27580 Alpha virt. eigenvalues -- 0.30690 0.30902 0.33954 0.34191 0.46747 Alpha virt. eigenvalues -- 0.48489 0.52121 0.52507 0.53474 0.54496 Alpha virt. eigenvalues -- 0.55309 0.56385 0.58762 0.59482 0.60080 Alpha virt. eigenvalues -- 0.60950 0.61518 0.63024 0.63513 0.65361 Alpha virt. eigenvalues -- 0.65963 0.68450 0.73376 0.77512 0.80145 Alpha virt. eigenvalues -- 0.81202 0.81719 0.82169 0.83922 0.85457 Alpha virt. eigenvalues -- 0.86686 0.87842 0.90517 0.91298 0.93914 Alpha virt. eigenvalues -- 0.95518 0.97915 1.00783 1.07023 1.07694 Alpha virt. eigenvalues -- 1.10082 1.14840 1.16238 1.18881 1.20860 Alpha virt. eigenvalues -- 1.25648 1.32882 1.36678 1.39324 1.40479 Alpha virt. eigenvalues -- 1.41865 1.42448 1.43956 1.47492 1.51217 Alpha virt. eigenvalues -- 1.57188 1.63684 1.70093 1.74155 1.77601 Alpha virt. eigenvalues -- 1.79389 1.81655 1.86051 1.86677 1.87853 Alpha virt. eigenvalues -- 1.91805 1.93048 1.96164 1.96901 1.97540 Alpha virt. eigenvalues -- 2.00393 2.03429 2.05003 2.05970 2.07854 Alpha virt. eigenvalues -- 2.10578 2.14019 2.24390 2.26178 2.26773 Alpha virt. eigenvalues -- 2.28575 2.32058 2.32785 2.37213 2.37927 Alpha virt. eigenvalues -- 2.39852 2.41266 2.44539 2.44756 2.46682 Alpha virt. eigenvalues -- 2.48647 2.49518 2.51228 2.58156 2.59321 Alpha virt. eigenvalues -- 2.61282 2.64309 2.66086 2.69168 2.70406 Alpha virt. eigenvalues -- 2.75183 2.77348 2.80060 2.85207 2.88567 Alpha virt. eigenvalues -- 2.91176 2.96894 3.02433 3.05662 3.19212 Alpha virt. eigenvalues -- 3.23658 3.24639 3.29656 3.34686 3.38419 Alpha virt. eigenvalues -- 3.41701 3.49929 3.50260 3.83211 3.88690 Alpha virt. eigenvalues -- 4.13112 4.15556 4.17293 4.33889 4.43263 Alpha virt. eigenvalues -- 4.45259 4.56321 4.82669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843359 0.544117 -0.034338 -0.044976 -0.025525 0.513384 2 C 0.544117 4.818530 0.546105 -0.040348 -0.033576 -0.037751 3 C -0.034338 0.546105 4.837451 0.516601 -0.024003 -0.044180 4 C -0.044976 -0.040348 0.516601 4.921552 0.518130 -0.037615 5 C -0.025525 -0.033576 -0.024003 0.518130 4.780254 0.529439 6 C 0.513384 -0.037751 -0.044180 -0.037615 0.529439 4.909038 7 C 0.005799 0.000194 0.005393 -0.056467 0.359934 -0.053388 8 C -0.000180 0.000020 0.000160 -0.004054 -0.034146 0.001359 9 O 0.000268 -0.000005 -0.000069 0.001915 -0.027916 -0.002068 10 H 0.371184 -0.041190 0.004441 0.000855 0.003772 -0.037926 11 H -0.040835 0.370870 -0.040731 0.004731 0.000727 0.004665 12 H 0.004561 -0.040971 0.370636 -0.036879 0.003539 0.000729 13 H 0.000397 0.004958 -0.041464 0.370887 -0.049167 0.005868 14 H -0.042741 0.004862 0.000362 0.006177 -0.043754 0.370613 15 H -0.000089 0.000021 -0.000232 0.001012 -0.041826 -0.000537 16 H 0.000004 0.000000 -0.000002 0.000427 -0.000314 -0.000054 17 H -0.000041 -0.000004 -0.000057 -0.000234 0.003215 0.001021 7 8 9 10 11 12 1 C 0.005799 -0.000180 0.000268 0.371184 -0.040835 0.004561 2 C 0.000194 0.000020 -0.000005 -0.041190 0.370870 -0.040971 3 C 0.005393 0.000160 -0.000069 0.004441 -0.040731 0.370636 4 C -0.056467 -0.004054 0.001915 0.000855 0.004731 -0.036879 5 C 0.359934 -0.034146 -0.027916 0.003772 0.000727 0.003539 6 C -0.053388 0.001359 -0.002068 -0.037926 0.004665 0.000729 7 C 4.927218 0.292386 0.145142 -0.000166 0.000008 -0.000154 8 C 0.292386 4.827799 0.186772 0.000002 0.000000 -0.000002 9 O 0.145142 0.186772 8.249312 0.000002 0.000000 0.000000 10 H -0.000166 0.000002 0.000002 0.609815 -0.005926 -0.000191 11 H 0.000008 0.000000 0.000000 -0.005926 0.613803 -0.005919 12 H -0.000154 -0.000002 0.000000 -0.000191 -0.005919 0.609800 13 H -0.006055 0.002210 -0.000015 0.000017 -0.000184 -0.006109 14 H -0.011411 0.000114 0.005485 -0.005794 -0.000180 0.000016 15 H 0.379809 -0.026535 -0.027915 0.000003 0.000000 0.000003 16 H -0.018958 0.373037 -0.027177 0.000000 0.000000 0.000000 17 H -0.019683 0.383547 -0.030588 0.000000 0.000000 0.000001 13 14 15 16 17 1 C 0.000397 -0.042741 -0.000089 0.000004 -0.000041 2 C 0.004958 0.004862 0.000021 0.000000 -0.000004 3 C -0.041464 0.000362 -0.000232 -0.000002 -0.000057 4 C 0.370887 0.006177 0.001012 0.000427 -0.000234 5 C -0.049167 -0.043754 -0.041826 -0.000314 0.003215 6 C 0.005868 0.370613 -0.000537 -0.000054 0.001021 7 C -0.006055 -0.011411 0.379809 -0.018958 -0.019683 8 C 0.002210 0.000114 -0.026535 0.373037 0.383547 9 O -0.000015 0.005485 -0.027915 -0.027177 -0.030588 10 H 0.000017 -0.005794 0.000003 0.000000 0.000000 11 H -0.000184 -0.000180 0.000000 0.000000 0.000000 12 H -0.006109 0.000016 0.000003 0.000000 0.000001 13 H 0.622838 -0.000162 0.001051 -0.000088 0.000146 14 H -0.000162 0.615541 0.000468 0.000007 -0.000014 15 H 0.001051 0.000468 0.579439 0.000082 0.001215 16 H -0.000088 0.000007 0.000082 0.602514 -0.050095 17 H 0.000146 -0.000014 0.001215 -0.050095 0.587945 Mulliken charges: 1 1 C -0.094346 2 C -0.095833 3 C -0.096072 4 C -0.121715 5 C 0.081217 6 C -0.122597 7 C 0.050398 8 C -0.002489 9 O -0.473142 10 H 0.101104 11 H 0.098973 12 H 0.100941 13 H 0.094873 14 H 0.100413 15 H 0.134032 16 H 0.120617 17 H 0.123626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006757 2 C 0.003140 3 C 0.004869 4 C -0.026843 5 C 0.081217 6 C -0.022184 7 C 0.184430 8 C 0.241755 9 O -0.473142 Electronic spatial extent (au): = 1236.6860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8025 Y= -2.0183 Z= 0.2588 Tot= 2.1873 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2925 YY= -48.7942 ZZ= -52.9405 XY= -5.7611 XZ= 1.5345 YZ= 0.4717 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0499 YY= 1.5482 ZZ= -2.5981 XY= -5.7611 XZ= 1.5345 YZ= 0.4717 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3245 YYY= 1.4362 ZZZ= -0.1581 XYY= -4.0843 XXY= -15.6254 XXZ= -3.5340 XZZ= 11.9610 YZZ= -0.4328 YYZ= -0.1774 XYZ= 1.7940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1127.1780 YYYY= -318.9183 ZZZZ= -95.8686 XXXY= -40.7808 XXXZ= 10.2766 YYYX= 2.0029 YYYZ= -0.5863 ZZZX= -0.6569 ZZZY= 0.4675 XXYY= -245.1642 XXZZ= -216.7560 YYZZ= -78.1531 XXYZ= 2.1435 YYXZ= 1.5490 ZZXY= -0.6054 N-N= 4.032044638542D+02 E-N=-1.700562235420D+03 KE= 3.811393372987D+02 D1PCM: C-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002955277 0.002290093 0.000545034 2 6 -0.005368567 -0.000815307 -0.000208124 3 6 0.004064589 -0.001029229 0.000452280 4 6 0.005004803 -0.002247011 0.000122499 5 6 -0.008275502 0.001452060 0.000733722 6 6 0.004489394 0.005259167 0.001056185 7 6 0.002482890 -0.003042036 -0.027485987 8 6 -0.012161134 -0.009625907 0.020047874 9 8 -0.000998250 0.000103803 0.004225549 10 1 0.000784802 -0.000096450 0.000024564 11 1 0.000288743 -0.000024394 -0.000086350 12 1 0.000962934 0.000427286 -0.000069267 13 1 0.000556007 0.001040635 -0.000204455 14 1 0.000836488 -0.001587943 -0.000996910 15 1 0.002433826 0.002318595 0.003748275 16 1 0.006167416 0.003017319 0.001187737 17 1 -0.004223717 0.002559320 -0.003092626 ------------------------------------------------------------------- Cartesian Forces: Max 0.027485987 RMS 0.005873381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020521698 RMS 0.003338372 Search for a local minimum. Step number 1 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00692 0.01476 0.02037 0.02068 0.02078 Eigenvalues --- 0.02117 0.02154 0.02162 0.02179 0.02197 Eigenvalues --- 0.02402 0.03117 0.04208 0.14468 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16948 0.19444 0.22000 0.22000 Eigenvalues --- 0.23462 0.24996 0.29556 0.31802 0.34960 Eigenvalues --- 0.35047 0.35184 0.35185 0.35188 0.35198 Eigenvalues --- 0.35267 0.35647 0.35710 0.39605 0.41552 Eigenvalues --- 0.41733 0.45101 0.46046 0.46130 0.46851 RFO step: Lambda=-4.56020543D-03 EMin= 6.92490535D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04922360 RMS(Int)= 0.00195535 Iteration 2 RMS(Cart)= 0.00203741 RMS(Int)= 0.00054330 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00054328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63004 0.00472 0.00000 0.01061 0.01057 2.64061 R2 2.64049 -0.00160 0.00000 -0.00342 -0.00342 2.63707 R3 2.05372 -0.00060 0.00000 -0.00169 -0.00169 2.05203 R4 2.63027 0.00502 0.00000 0.01121 0.01118 2.64145 R5 2.05355 -0.00027 0.00000 -0.00076 -0.00076 2.05280 R6 2.64109 -0.00221 0.00000 -0.00477 -0.00477 2.63633 R7 2.05377 -0.00064 0.00000 -0.00181 -0.00181 2.05196 R8 2.65567 -0.00396 0.00000 -0.00945 -0.00941 2.64626 R9 2.05598 -0.00031 0.00000 -0.00089 -0.00089 2.05509 R10 2.65452 -0.00436 0.00000 -0.01029 -0.01026 2.64427 R11 2.84508 -0.00726 0.00000 -0.02250 -0.02250 2.82258 R12 2.05740 -0.00151 0.00000 -0.00426 -0.00426 2.05314 R13 2.85530 -0.02052 0.00000 -0.06634 -0.06644 2.78886 R14 2.72185 -0.00218 0.00000 -0.00978 -0.01014 2.71171 R15 2.05243 0.00339 0.00000 0.00949 0.00949 2.06193 R16 2.70212 -0.00002 0.00000 0.00546 0.00593 2.70805 R17 2.04538 0.00516 0.00000 0.01426 0.01426 2.05964 R18 2.04637 0.00430 0.00000 0.01192 0.01192 2.05829 A1 2.09394 -0.00017 0.00000 0.00141 0.00138 2.09532 A2 2.09698 0.00061 0.00000 0.00248 0.00250 2.09948 A3 2.09226 -0.00044 0.00000 -0.00389 -0.00388 2.08839 A4 2.09020 -0.00086 0.00000 -0.00034 -0.00042 2.08978 A5 2.09593 0.00055 0.00000 0.00088 0.00091 2.09684 A6 2.09706 0.00031 0.00000 -0.00053 -0.00050 2.09656 A7 2.09420 -0.00012 0.00000 0.00149 0.00144 2.09564 A8 2.09488 0.00090 0.00000 0.00435 0.00436 2.09924 A9 2.09411 -0.00078 0.00000 -0.00584 -0.00583 2.08828 A10 2.11912 -0.00351 0.00000 -0.01640 -0.01637 2.10275 A11 2.07657 0.00284 0.00000 0.01477 0.01476 2.09133 A12 2.08749 0.00067 0.00000 0.00162 0.00161 2.08910 A13 2.04893 0.00825 0.00000 0.03049 0.03055 2.07948 A14 2.11240 -0.00395 0.00000 -0.01457 -0.01460 2.09780 A15 2.12173 -0.00430 0.00000 -0.01597 -0.01600 2.10573 A16 2.11996 -0.00358 0.00000 -0.01661 -0.01658 2.10337 A17 2.08047 0.00312 0.00000 0.01638 0.01635 2.09682 A18 2.08275 0.00046 0.00000 0.00020 0.00018 2.08292 A19 2.09070 0.00034 0.00000 0.02314 0.02232 2.11302 A20 2.05803 -0.00195 0.00000 -0.02418 -0.02509 2.03294 A21 2.02451 0.00089 0.00000 0.00291 0.00054 2.02505 A22 2.03950 -0.00038 0.00000 0.01930 0.01818 2.05768 A23 2.02173 -0.00259 0.00000 -0.04159 -0.04304 1.97869 A24 2.06318 0.00261 0.00000 0.03422 0.03263 2.09581 A25 2.07878 -0.00154 0.00000 0.00299 0.00132 2.08010 A26 2.05163 -0.00269 0.00000 -0.04492 -0.04561 2.00602 A27 2.04810 -0.00287 0.00000 -0.03067 -0.03116 2.01693 A28 2.00187 0.00117 0.00000 0.01569 0.01363 2.01550 D1 0.00047 -0.00009 0.00000 -0.00330 -0.00330 -0.00283 D2 -3.14131 0.00003 0.00000 0.00119 0.00116 -3.14015 D3 3.14111 -0.00009 0.00000 -0.00301 -0.00298 3.13813 D4 -0.00067 0.00004 0.00000 0.00148 0.00148 0.00081 D5 0.00335 0.00003 0.00000 0.00145 0.00151 0.00486 D6 3.13930 -0.00015 0.00000 -0.00549 -0.00548 3.13382 D7 -3.13729 0.00003 0.00000 0.00115 0.00119 -3.13610 D8 -0.00135 -0.00015 0.00000 -0.00579 -0.00580 -0.00714 D9 -0.00089 -0.00003 0.00000 -0.00120 -0.00126 -0.00215 D10 3.14008 0.00020 0.00000 0.00762 0.00757 -3.13553 D11 3.14089 -0.00015 0.00000 -0.00569 -0.00571 3.13518 D12 -0.00133 0.00008 0.00000 0.00313 0.00312 0.00179 D13 -0.00249 0.00020 0.00000 0.00772 0.00764 0.00515 D14 3.13900 0.00023 0.00000 0.00901 0.00896 -3.13522 D15 3.13972 -0.00003 0.00000 -0.00110 -0.00114 3.13858 D16 -0.00197 0.00000 0.00000 0.00020 0.00018 -0.00179 D17 0.00607 -0.00021 0.00000 -0.00918 -0.00919 -0.00312 D18 3.13135 -0.00033 0.00000 -0.01265 -0.01268 3.11868 D19 -3.13543 -0.00024 0.00000 -0.01049 -0.01051 3.13725 D20 -0.01014 -0.00036 0.00000 -0.01395 -0.01400 -0.02414 D21 -0.00650 0.00010 0.00000 0.00461 0.00462 -0.00188 D22 3.14075 0.00027 0.00000 0.01150 0.01149 -3.13094 D23 -3.13169 0.00021 0.00000 0.00807 0.00810 -3.12359 D24 0.01556 0.00038 0.00000 0.01497 0.01498 0.03054 D25 1.28177 -0.00052 0.00000 0.08282 0.08316 1.36493 D26 2.45233 0.00455 0.00000 0.10279 0.10191 2.55423 D27 -1.32086 -0.00206 0.00000 -0.00996 -0.00953 -1.33039 D28 -1.87681 -0.00053 0.00000 0.07964 0.08005 -1.79676 D29 -0.70626 0.00455 0.00000 0.09961 0.09880 -0.60746 D30 1.80374 -0.00206 0.00000 -0.01314 -0.01263 1.79111 D31 -2.56875 -0.00382 0.00000 -0.10200 -0.10234 -2.67109 D32 0.00183 0.00073 0.00000 0.00162 0.00158 0.00341 D33 0.02941 -0.00189 0.00000 -0.01332 -0.01320 0.01621 D34 2.59998 0.00266 0.00000 0.09030 0.09072 2.69071 Item Value Threshold Converged? Maximum Force 0.020522 0.000450 NO RMS Force 0.003338 0.000300 NO Maximum Displacement 0.190563 0.001800 NO RMS Displacement 0.049310 0.001200 NO Predicted change in Energy=-2.433585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028809 1.132981 0.287460 2 6 0 -1.442791 -0.158621 -0.048664 3 6 0 -0.488989 -1.144587 -0.316934 4 6 0 0.870483 -0.838295 -0.251513 5 6 0 1.292059 0.453142 0.088211 6 6 0 0.331856 1.434621 0.357857 7 6 0 2.749241 0.766570 0.184981 8 6 0 3.561575 0.993136 -1.026119 9 8 0 3.146160 2.089946 -0.202692 10 1 0 -1.762069 1.906687 0.494483 11 1 0 -2.501627 -0.394638 -0.105185 12 1 0 -0.800900 -2.149680 -0.584467 13 1 0 1.609056 -1.606949 -0.466814 14 1 0 0.655252 2.440234 0.612000 15 1 0 3.257804 0.407181 1.080947 16 1 0 4.631878 0.787772 -1.012328 17 1 0 3.085452 0.932820 -2.003885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397353 0.000000 3 C 2.417440 1.397797 0.000000 4 C 2.789934 2.419575 1.395084 0.000000 5 C 2.426584 2.805778 2.426728 1.400338 0.000000 6 C 1.395476 2.419307 2.789523 2.414041 1.399286 7 C 3.797160 4.299267 3.793491 2.509153 1.493647 8 C 4.776680 5.227393 4.634638 3.346061 2.585349 9 O 4.311195 5.112558 4.867192 3.708865 2.490270 10 H 1.085887 2.159269 3.404322 3.875793 3.406692 11 H 2.158004 1.086294 2.158234 3.404317 3.892067 12 H 3.404125 2.159497 1.085852 2.150375 3.407001 13 H 3.877433 3.403862 2.153610 1.087508 2.156969 14 H 2.156455 3.404748 3.875970 3.397165 2.151375 15 H 4.419442 4.867417 4.289582 3.004324 2.202678 16 H 5.818247 6.223014 5.517323 4.167856 3.532358 17 H 4.713542 5.051645 4.465204 3.333727 2.797001 6 7 8 9 10 6 C 0.000000 7 C 2.513947 0.000000 8 C 3.541382 1.475799 0.000000 9 O 2.943463 1.434977 1.433037 0.000000 10 H 2.150822 4.663430 5.611416 4.960882 0.000000 11 H 3.404295 5.385556 6.287802 6.170913 2.490511 12 H 3.875348 4.658333 5.394770 5.805124 4.306053 13 H 3.400363 2.712647 3.299333 4.012416 4.963287 14 H 1.086477 2.714459 3.636515 2.644059 2.478290 15 H 3.184284 1.091124 2.208019 2.119409 5.271773 16 H 4.559168 2.231215 1.089914 2.135071 6.663708 17 H 3.662229 2.220768 1.089200 2.141710 5.539740 11 12 13 14 15 11 H 0.000000 12 H 2.490453 0.000000 13 H 4.300953 2.473113 0.000000 14 H 4.303108 4.961776 4.295728 0.000000 15 H 5.934718 5.077817 3.028309 3.335640 0.000000 16 H 7.287517 6.190862 3.894833 4.602459 2.532731 17 H 6.048360 5.159485 3.315533 3.875697 3.134037 16 17 16 H 0.000000 17 H 1.842731 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828507 1.249837 -0.101631 2 6 0 -2.600882 0.088891 -0.192375 3 6 0 -1.991526 -1.161665 -0.055880 4 6 0 -0.617205 -1.248977 0.167456 5 6 0 0.161955 -0.089352 0.262982 6 6 0 -0.454997 1.159281 0.127759 7 6 0 1.627893 -0.189278 0.531353 8 6 0 2.576121 -0.545141 -0.542056 9 8 0 2.459806 0.806728 -0.081062 10 1 0 -2.292019 2.225887 -0.209487 11 1 0 -3.669969 0.157697 -0.372245 12 1 0 -2.582370 -2.069639 -0.130459 13 1 0 -0.146320 -2.224174 0.267116 14 1 0 0.148060 2.060786 0.191362 15 1 0 1.911872 -0.417680 1.559818 16 1 0 3.519011 -1.034343 -0.298019 17 1 0 2.196185 -0.733932 -1.545232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2508900 1.1344871 0.9430874 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.0687101135 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.0580325354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.828507 1.249837 -0.101631 2 C 2 1.9255 1.100 -2.600882 0.088891 -0.192375 3 C 3 1.9255 1.100 -1.991526 -1.161665 -0.055880 4 C 4 1.9255 1.100 -0.617205 -1.248977 0.167456 5 C 5 1.9255 1.100 0.161955 -0.089352 0.262982 6 C 6 1.9255 1.100 -0.454997 1.159281 0.127759 7 C 7 1.9255 1.100 1.627893 -0.189278 0.531353 8 C 8 1.9255 1.100 2.576121 -0.545141 -0.542056 9 O 9 1.7500 1.100 2.459806 0.806728 -0.081062 10 H 10 1.4430 1.100 -2.292019 2.225887 -0.209487 11 H 11 1.4430 1.100 -3.669969 0.157697 -0.372245 12 H 12 1.4430 1.100 -2.582370 -2.069639 -0.130459 13 H 13 1.4430 1.100 -0.146320 -2.224174 0.267116 14 H 14 1.4430 1.100 0.148060 2.060786 0.191362 15 H 15 1.4430 1.100 1.911872 -0.417680 1.559818 16 H 16 1.4430 1.100 3.519011 -1.034343 -0.298019 17 H 17 1.4430 1.100 2.196185 -0.733932 -1.545232 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.69D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.011349 0.000196 0.003592 Ang= -1.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124122766. Requested convergence on RMS density matrix=1.00D-08 within 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= 6438675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1456 1358. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1458 866. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -384.869600863 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0096 D1PCM: C-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056404 -0.001121292 -0.000234411 2 6 -0.000289101 0.000129501 0.000017115 3 6 -0.000346650 0.000439175 -0.000088095 4 6 0.000802083 -0.001140584 0.000861140 5 6 -0.003042512 -0.001244664 0.000187720 6 6 0.000899428 0.001919148 -0.000080927 7 6 0.001572014 0.001409397 -0.002707881 8 6 0.001840121 -0.000964993 0.000875231 9 8 -0.000973963 0.003827544 0.001513791 10 1 -0.000348982 -0.000166906 0.000000541 11 1 0.000187509 -0.000022116 0.000064411 12 1 -0.000395580 -0.000020125 -0.000037339 13 1 0.000018132 0.000479252 0.000083776 14 1 0.000518951 -0.000722083 -0.000441379 15 1 0.000555167 -0.001544152 -0.000062036 16 1 -0.000354297 -0.001104651 -0.000021977 17 1 -0.000698724 -0.000152451 0.000070320 ------------------------------------------------------------------- Cartesian Forces: Max 0.003827544 RMS 0.001090564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002407062 RMS 0.000668775 Search for a local minimum. Step number 2 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.39D-03 DEPred=-2.43D-03 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 5.0454D-01 7.9397D-01 Trust test= 9.82D-01 RLast= 2.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00651 0.01490 0.02035 0.02069 0.02078 Eigenvalues --- 0.02118 0.02155 0.02162 0.02179 0.02197 Eigenvalues --- 0.02438 0.03284 0.04581 0.14667 0.15572 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16061 0.16567 0.19277 0.21929 0.22007 Eigenvalues --- 0.22893 0.24992 0.27771 0.32527 0.34776 Eigenvalues --- 0.34972 0.35054 0.35186 0.35188 0.35200 Eigenvalues --- 0.35210 0.35625 0.35759 0.40128 0.41624 Eigenvalues --- 0.41941 0.45089 0.46094 0.46361 0.46851 RFO step: Lambda=-5.46232605D-04 EMin= 6.50545423D-03 Quartic linear search produced a step of 0.02688. Iteration 1 RMS(Cart)= 0.04591046 RMS(Int)= 0.00123492 Iteration 2 RMS(Cart)= 0.00131001 RMS(Int)= 0.00002745 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00002744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64061 -0.00031 0.00028 0.00007 0.00035 2.64097 R2 2.63707 0.00073 -0.00009 0.00133 0.00124 2.63831 R3 2.05203 0.00012 -0.00005 0.00021 0.00016 2.05219 R4 2.64145 -0.00030 0.00030 0.00016 0.00045 2.64191 R5 2.05280 -0.00018 -0.00002 -0.00058 -0.00060 2.05219 R6 2.63633 0.00056 -0.00013 0.00090 0.00077 2.63710 R7 2.05196 0.00014 -0.00005 0.00028 0.00023 2.05219 R8 2.64626 0.00022 -0.00025 -0.00014 -0.00039 2.64586 R9 2.05509 -0.00034 -0.00002 -0.00107 -0.00109 2.05400 R10 2.64427 -0.00053 -0.00028 -0.00193 -0.00221 2.64206 R11 2.82258 0.00218 -0.00060 0.00530 0.00469 2.82728 R12 2.05314 -0.00062 -0.00011 -0.00213 -0.00224 2.05090 R13 2.78886 -0.00191 -0.00179 -0.01360 -0.01538 2.77347 R14 2.71171 0.00173 -0.00027 0.00339 0.00312 2.71483 R15 2.06193 0.00072 0.00026 0.00279 0.00305 2.06498 R16 2.70805 0.00241 0.00016 0.00857 0.00872 2.71677 R17 2.05964 -0.00014 0.00038 0.00068 0.00106 2.06070 R18 2.05829 0.00025 0.00032 0.00162 0.00194 2.06023 A1 2.09532 0.00038 0.00004 0.00180 0.00183 2.09716 A2 2.09948 -0.00057 0.00007 -0.00307 -0.00301 2.09647 A3 2.08839 0.00019 -0.00010 0.00127 0.00117 2.08956 A4 2.08978 0.00006 -0.00001 0.00008 0.00006 2.08984 A5 2.09684 0.00002 0.00002 0.00033 0.00036 2.09720 A6 2.09656 -0.00008 -0.00001 -0.00042 -0.00043 2.09613 A7 2.09564 -0.00001 0.00004 0.00009 0.00012 2.09576 A8 2.09924 -0.00037 0.00012 -0.00206 -0.00194 2.09730 A9 2.08828 0.00038 -0.00016 0.00199 0.00183 2.09011 A10 2.10275 -0.00042 -0.00044 -0.00294 -0.00338 2.09938 A11 2.09133 0.00056 0.00040 0.00422 0.00461 2.09594 A12 2.08910 -0.00014 0.00004 -0.00128 -0.00124 2.08786 A13 2.07948 0.00070 0.00082 0.00542 0.00624 2.08573 A14 2.09780 0.00014 -0.00039 -0.00068 -0.00108 2.09672 A15 2.10573 -0.00085 -0.00043 -0.00483 -0.00527 2.10047 A16 2.10337 -0.00071 -0.00045 -0.00443 -0.00488 2.09850 A17 2.09682 0.00111 0.00044 0.00763 0.00807 2.10489 A18 2.08292 -0.00040 0.00000 -0.00323 -0.00323 2.07969 A19 2.11302 0.00103 0.00060 0.00446 0.00500 2.11802 A20 2.03294 -0.00026 -0.00067 0.00565 0.00494 2.03788 A21 2.02505 -0.00050 0.00001 -0.00407 -0.00415 2.02090 A22 2.05768 -0.00086 0.00049 -0.00770 -0.00728 2.05040 A23 1.97869 0.00031 -0.00116 0.00404 0.00286 1.98155 A24 2.09581 -0.00048 0.00088 -0.00539 -0.00461 2.09120 A25 2.08010 -0.00061 0.00004 -0.00684 -0.00691 2.07319 A26 2.00602 0.00081 -0.00123 0.01147 0.01023 2.01624 A27 2.01693 -0.00076 -0.00084 -0.00182 -0.00265 2.01428 A28 2.01550 0.00054 0.00037 0.00336 0.00360 2.01910 D1 -0.00283 0.00000 -0.00009 0.00007 -0.00002 -0.00284 D2 -3.14015 0.00000 0.00003 0.00011 0.00015 -3.14000 D3 3.13813 -0.00002 -0.00008 -0.00105 -0.00113 3.13700 D4 0.00081 -0.00003 0.00004 -0.00101 -0.00097 -0.00016 D5 0.00486 -0.00006 0.00004 -0.00239 -0.00235 0.00252 D6 3.13382 -0.00012 -0.00015 -0.00553 -0.00569 3.12813 D7 -3.13610 -0.00003 0.00003 -0.00127 -0.00123 -3.13733 D8 -0.00714 -0.00009 -0.00016 -0.00441 -0.00457 -0.01172 D9 -0.00215 0.00008 -0.00003 0.00343 0.00340 0.00125 D10 -3.13553 0.00001 0.00020 0.00100 0.00121 -3.13432 D11 3.13518 0.00008 -0.00015 0.00339 0.00324 3.13841 D12 0.00179 0.00002 0.00008 0.00097 0.00105 0.00284 D13 0.00515 -0.00011 0.00021 -0.00467 -0.00447 0.00068 D14 -3.13522 -0.00004 0.00024 -0.00158 -0.00134 -3.13656 D15 3.13858 -0.00005 -0.00003 -0.00228 -0.00231 3.13627 D16 -0.00179 0.00002 0.00000 0.00081 0.00082 -0.00096 D17 -0.00312 0.00005 -0.00025 0.00236 0.00211 -0.00101 D18 3.11868 -0.00003 -0.00034 -0.00284 -0.00320 3.11548 D19 3.13725 -0.00001 -0.00028 -0.00073 -0.00100 3.13625 D20 -0.02414 -0.00009 -0.00038 -0.00593 -0.00632 -0.03045 D21 -0.00188 0.00003 0.00012 0.00118 0.00130 -0.00058 D22 -3.13094 0.00008 0.00031 0.00422 0.00451 -3.12643 D23 -3.12359 0.00011 0.00022 0.00635 0.00657 -3.11701 D24 0.03054 0.00015 0.00040 0.00939 0.00979 0.04032 D25 1.36493 -0.00017 0.00224 0.08202 0.08424 1.44917 D26 2.55423 0.00131 0.00274 0.09290 0.09563 2.64986 D27 -1.33039 0.00087 -0.00026 0.10170 0.10144 -1.22895 D28 -1.79676 -0.00024 0.00215 0.07686 0.07902 -1.71774 D29 -0.60746 0.00125 0.00266 0.08774 0.09040 -0.51706 D30 1.79111 0.00080 -0.00034 0.09654 0.09622 1.88732 D31 -2.67109 0.00124 -0.00275 0.02594 0.02316 -2.64793 D32 0.00341 0.00007 0.00004 0.00562 0.00567 0.00908 D33 0.01621 0.00029 -0.00035 0.00688 0.00652 0.02273 D34 2.69071 -0.00088 0.00244 -0.01345 -0.01097 2.67974 Item Value Threshold Converged? Maximum Force 0.002407 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.204780 0.001800 NO RMS Displacement 0.045977 0.001200 NO Predicted change in Energy=-2.915019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019907 1.137517 0.262542 2 6 0 -1.443145 -0.158250 -0.045644 3 6 0 -0.496311 -1.156456 -0.293829 4 6 0 0.865786 -0.859299 -0.232305 5 6 0 1.292226 0.437581 0.078526 6 6 0 0.342955 1.433805 0.325827 7 6 0 2.753245 0.744568 0.176441 8 6 0 3.553294 1.039693 -1.018066 9 8 0 3.152768 2.091516 -0.123585 10 1 0 -1.750109 1.918647 0.452227 11 1 0 -2.503237 -0.388414 -0.096332 12 1 0 -0.817508 -2.164071 -0.540569 13 1 0 1.602024 -1.634127 -0.429830 14 1 0 0.679563 2.440420 0.552267 15 1 0 3.272151 0.317156 1.037911 16 1 0 4.619453 0.810849 -1.026727 17 1 0 3.062380 1.041184 -1.991513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397540 0.000000 3 C 2.417853 1.398037 0.000000 4 C 2.790696 2.420222 1.395491 0.000000 5 C 2.422753 2.802265 2.424555 1.400130 0.000000 6 C 1.396133 2.421318 2.792452 2.417268 1.398118 7 C 3.794536 4.298150 3.794030 2.510372 1.496130 8 C 4.750126 5.229251 4.663356 3.383237 2.584082 9 O 4.297724 5.117611 4.888157 3.734892 2.497592 10 H 1.085973 2.157684 3.403654 3.876657 3.404263 11 H 2.158129 1.085974 2.157926 3.404487 3.888236 12 H 3.403885 2.158632 1.085972 2.151960 3.406295 13 H 3.877617 3.405711 2.156311 1.086932 2.155545 14 H 2.160949 3.408294 3.877638 3.396819 2.147359 15 H 4.438013 4.861494 4.259856 2.964471 2.203412 16 H 5.794075 6.217457 5.529780 4.184557 3.525812 17 H 4.664237 5.052207 4.513981 3.395832 2.789774 6 7 8 9 10 6 C 0.000000 7 C 2.511346 0.000000 8 C 3.502520 1.467659 0.000000 9 O 2.920549 1.436629 1.437654 0.000000 10 H 2.152200 4.662050 5.573186 4.939600 0.000000 11 H 3.405805 5.384111 6.290520 6.175855 2.488101 12 H 3.878405 4.660961 5.440222 5.834979 4.303948 13 H 3.401246 2.711285 3.361962 4.047098 4.963569 14 H 1.085290 2.705053 3.561784 2.587519 2.487079 15 H 3.214678 1.092738 2.197304 2.124071 5.303856 16 H 4.528345 2.221427 1.090477 2.146377 6.632182 17 H 3.594368 2.209880 1.090228 2.144882 5.468258 11 12 13 14 15 11 H 0.000000 12 H 2.488370 0.000000 13 H 4.303044 2.479363 0.000000 14 H 4.307342 4.963552 4.291547 0.000000 15 H 5.927853 5.037201 2.958225 3.386091 0.000000 16 H 7.282621 6.216674 3.929258 4.546587 2.514296 17 H 6.050748 5.237597 3.424731 3.755861 3.121799 16 17 16 H 0.000000 17 H 1.846170 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804917 1.263927 -0.096341 2 6 0 -2.601132 0.118615 -0.182490 3 6 0 -2.015351 -1.144403 -0.055399 4 6 0 -0.641121 -1.259724 0.158117 5 6 0 0.158252 -0.113665 0.247087 6 6 0 -0.430398 1.148027 0.119181 7 6 0 1.625777 -0.240045 0.509391 8 6 0 2.575177 -0.510248 -0.576727 9 8 0 2.467208 0.804501 -0.005215 10 1 0 -2.252833 2.247942 -0.198438 11 1 0 -3.670070 0.208672 -0.351605 12 1 0 -2.626455 -2.039179 -0.127950 13 1 0 -0.184807 -2.241729 0.252273 14 1 0 0.196583 2.032136 0.174858 15 1 0 1.902586 -0.568064 1.514307 16 1 0 3.504753 -1.039648 -0.365150 17 1 0 2.194856 -0.611036 -1.593484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2618138 1.1332394 0.9423836 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.0655987925 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.0548850628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.804917 1.263927 -0.096341 2 C 2 1.9255 1.100 -2.601132 0.118615 -0.182490 3 C 3 1.9255 1.100 -2.015351 -1.144403 -0.055399 4 C 4 1.9255 1.100 -0.641121 -1.259724 0.158117 5 C 5 1.9255 1.100 0.158252 -0.113665 0.247087 6 C 6 1.9255 1.100 -0.430398 1.148027 0.119181 7 C 7 1.9255 1.100 1.625777 -0.240045 0.509391 8 C 8 1.9255 1.100 2.575177 -0.510248 -0.576727 9 O 9 1.7500 1.100 2.467208 0.804501 -0.005215 10 H 10 1.4430 1.100 -2.252833 2.247942 -0.198438 11 H 11 1.4430 1.100 -3.670070 0.208672 -0.351605 12 H 12 1.4430 1.100 -2.626455 -2.039179 -0.127950 13 H 13 1.4430 1.100 -0.184807 -2.241729 0.252273 14 H 14 1.4430 1.100 0.196583 2.032136 0.174858 15 H 15 1.4430 1.100 1.902586 -0.568064 1.514307 16 H 16 1.4430 1.100 3.504753 -1.039648 -0.365150 17 H 17 1.4430 1.100 2.194856 -0.611036 -1.593484 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.70D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.011630 0.000134 0.003761 Ang= -1.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124095036. Requested convergence on RMS density matrix=1.00D-08 within 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= 6359808. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 1447 1351. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 1069 482. Error on total polarization charges = 0.00624 SCF Done: E(RB3LYP) = -384.870044464 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0096 D1PCM: C-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334871 -0.000624765 -0.000291420 2 6 0.000433527 0.000474343 0.000067250 3 6 0.000040440 0.000184786 -0.000071498 4 6 -0.000142845 -0.000414864 0.000779202 5 6 -0.000115118 -0.000007674 0.000971803 6 6 -0.000560067 0.000394336 -0.000875380 7 6 -0.001041486 -0.000080328 0.001802865 8 6 0.002234440 0.000225745 -0.002979207 9 8 0.000194101 0.000172934 0.000678037 10 1 -0.000219325 -0.000035594 0.000052834 11 1 -0.000002694 0.000000763 0.000055848 12 1 -0.000167954 -0.000030990 -0.000008279 13 1 -0.000029023 -0.000105498 0.000099413 14 1 0.000198015 -0.000137727 0.000030989 15 1 -0.000297389 -0.000688114 -0.000464014 16 1 -0.000549132 0.000324583 -0.000245143 17 1 0.000359381 0.000348064 0.000396701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002979207 RMS 0.000695140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003456595 RMS 0.000510853 Search for a local minimum. Step number 3 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.44D-04 DEPred=-2.92D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 8.4853D-01 6.8533D-01 Trust test= 1.52D+00 RLast= 2.28D-01 DXMaxT set to 6.85D-01 ITU= 1 1 0 Eigenvalues --- 0.00134 0.01506 0.02052 0.02069 0.02091 Eigenvalues --- 0.02121 0.02156 0.02162 0.02179 0.02197 Eigenvalues --- 0.02463 0.03261 0.05055 0.14531 0.15837 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16306 0.16637 0.20191 0.22002 0.22055 Eigenvalues --- 0.23411 0.25244 0.32209 0.34150 0.34911 Eigenvalues --- 0.35042 0.35157 0.35186 0.35189 0.35202 Eigenvalues --- 0.35557 0.35709 0.39028 0.41487 0.41696 Eigenvalues --- 0.45011 0.45965 0.46215 0.46672 0.53838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.00797400D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.45359 -1.45359 Iteration 1 RMS(Cart)= 0.10423448 RMS(Int)= 0.08145165 Iteration 2 RMS(Cart)= 0.10523508 RMS(Int)= 0.02715832 Iteration 3 RMS(Cart)= 0.05113963 RMS(Int)= 0.00147830 Iteration 4 RMS(Cart)= 0.00163757 RMS(Int)= 0.00010805 Iteration 5 RMS(Cart)= 0.00000148 RMS(Int)= 0.00010804 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64097 -0.00070 0.00051 -0.00085 -0.00035 2.64061 R2 2.63831 0.00030 0.00180 0.00237 0.00418 2.64249 R3 2.05219 0.00013 0.00024 0.00070 0.00094 2.05313 R4 2.64191 -0.00024 0.00066 0.00174 0.00237 2.64428 R5 2.05219 0.00000 -0.00088 -0.00095 -0.00182 2.05037 R6 2.63710 -0.00004 0.00112 -0.00036 0.00075 2.63785 R7 2.05219 0.00008 0.00033 0.00042 0.00075 2.05294 R8 2.64586 0.00036 -0.00057 -0.00055 -0.00110 2.64476 R9 2.05400 0.00004 -0.00158 -0.00133 -0.00291 2.05109 R10 2.64206 0.00044 -0.00321 -0.00260 -0.00579 2.63627 R11 2.82728 0.00089 0.00682 0.00743 0.01425 2.84152 R12 2.05090 -0.00006 -0.00326 -0.00426 -0.00752 2.04338 R13 2.77347 0.00346 -0.02236 -0.00766 -0.02986 2.74361 R14 2.71483 0.00000 0.00454 0.00079 0.00549 2.72033 R15 2.06498 -0.00024 0.00443 0.00446 0.00889 2.07387 R16 2.71677 0.00022 0.01268 0.01394 0.02630 2.74307 R17 2.06070 -0.00060 0.00155 0.00061 0.00216 2.06286 R18 2.06023 -0.00051 0.00282 0.00178 0.00461 2.06484 A1 2.09716 0.00000 0.00267 0.00218 0.00483 2.10198 A2 2.09647 -0.00018 -0.00437 -0.00580 -0.01015 2.08632 A3 2.08956 0.00019 0.00170 0.00362 0.00533 2.09489 A4 2.08984 0.00021 0.00009 0.00130 0.00134 2.09118 A5 2.09720 -0.00011 0.00053 -0.00012 0.00043 2.09763 A6 2.09613 -0.00009 -0.00062 -0.00117 -0.00177 2.09437 A7 2.09576 0.00008 0.00018 0.00080 0.00093 2.09670 A8 2.09730 -0.00019 -0.00282 -0.00385 -0.00667 2.09063 A9 2.09011 0.00011 0.00266 0.00308 0.00575 2.09586 A10 2.09938 0.00002 -0.00491 -0.00756 -0.01247 2.08691 A11 2.09594 -0.00009 0.00670 0.00790 0.01459 2.11053 A12 2.08786 0.00006 -0.00180 -0.00035 -0.00217 2.08569 A13 2.08573 -0.00036 0.00908 0.01241 0.02151 2.10724 A14 2.09672 -0.00034 -0.00157 -0.00827 -0.00987 2.08685 A15 2.10047 0.00069 -0.00766 -0.00408 -0.01176 2.08870 A16 2.09850 0.00004 -0.00709 -0.00913 -0.01621 2.08229 A17 2.10489 0.00021 0.01172 0.01701 0.02871 2.13359 A18 2.07969 -0.00025 -0.00469 -0.00796 -0.01268 2.06702 A19 2.11802 0.00064 0.00727 0.01542 0.02243 2.14045 A20 2.03788 0.00080 0.00718 0.01211 0.01891 2.05679 A21 2.02090 -0.00073 -0.00603 -0.01481 -0.02086 2.00004 A22 2.05040 0.00010 -0.01058 -0.00289 -0.01364 2.03676 A23 1.98155 0.00006 0.00416 -0.00534 -0.00102 1.98053 A24 2.09120 0.00040 -0.00670 0.00999 0.00324 2.09444 A25 2.07319 0.00014 -0.01005 -0.00095 -0.01112 2.06206 A26 2.01624 0.00004 0.01486 -0.00202 0.01275 2.02899 A27 2.01428 0.00024 -0.00386 -0.02001 -0.02374 1.99053 A28 2.01910 -0.00025 0.00524 0.00461 0.00975 2.02885 D1 -0.00284 0.00000 -0.00002 -0.00092 -0.00092 -0.00376 D2 -3.14000 -0.00004 0.00021 -0.00365 -0.00337 3.13981 D3 3.13700 0.00004 -0.00165 0.00203 0.00035 3.13735 D4 -0.00016 0.00000 -0.00141 -0.00069 -0.00210 -0.00226 D5 0.00252 0.00001 -0.00341 -0.00218 -0.00558 -0.00306 D6 3.12813 0.00001 -0.00827 -0.00729 -0.01570 3.11244 D7 -3.13733 -0.00003 -0.00179 -0.00511 -0.00684 3.13901 D8 -0.01172 -0.00003 -0.00665 -0.01022 -0.01695 -0.02867 D9 0.00125 0.00001 0.00494 0.00533 0.01034 0.01159 D10 -3.13432 -0.00002 0.00176 0.00091 0.00275 -3.13157 D11 3.13841 0.00005 0.00471 0.00806 0.01280 -3.13198 D12 0.00284 0.00001 0.00153 0.00364 0.00521 0.00805 D13 0.00068 -0.00003 -0.00650 -0.00670 -0.01317 -0.01250 D14 -3.13656 -0.00004 -0.00194 -0.00441 -0.00634 3.14029 D15 3.13627 0.00001 -0.00336 -0.00232 -0.00561 3.13067 D16 -0.00096 -0.00001 0.00120 -0.00002 0.00123 0.00027 D17 -0.00101 0.00004 0.00307 0.00360 0.00665 0.00564 D18 3.11548 0.00011 -0.00465 0.00618 0.00142 3.11690 D19 3.13625 0.00005 -0.00146 0.00133 -0.00004 3.13620 D20 -0.03045 0.00012 -0.00918 0.00392 -0.00527 -0.03573 D21 -0.00058 -0.00002 0.00189 0.00084 0.00271 0.00212 D22 -3.12643 -0.00003 0.00656 0.00565 0.01205 -3.11438 D23 -3.11701 -0.00008 0.00956 -0.00169 0.00791 -3.10910 D24 0.04032 -0.00009 0.01423 0.00312 0.01726 0.05759 D25 1.44917 0.00076 0.12246 0.35151 0.47372 1.92289 D26 2.64986 0.00054 0.13900 0.37062 0.50991 -3.12342 D27 -1.22895 0.00072 0.14746 0.35801 0.50535 -0.72360 D28 -1.71774 0.00082 0.11486 0.35436 0.46903 -1.24871 D29 -0.51706 0.00059 0.13141 0.37347 0.50522 -0.01184 D30 1.88732 0.00077 0.13986 0.36085 0.50065 2.38798 D31 -2.64793 -0.00008 0.03367 0.00409 0.03783 -2.61009 D32 0.00908 0.00050 0.00824 0.03631 0.04468 0.05376 D33 0.02273 -0.00024 0.00948 -0.00541 0.00404 0.02677 D34 2.67974 0.00034 -0.01594 0.02682 0.01089 2.69063 Item Value Threshold Converged? Maximum Force 0.003457 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 1.127857 0.001800 NO RMS Displacement 0.257007 0.001200 NO Predicted change in Energy=-1.016909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972359 1.156619 0.113884 2 6 0 -1.445872 -0.149717 -0.033992 3 6 0 -0.539405 -1.208775 -0.155358 4 6 0 0.834186 -0.963565 -0.114994 5 6 0 1.297465 0.348833 0.032367 6 6 0 0.401997 1.412514 0.145938 7 6 0 2.776434 0.609521 0.107952 8 6 0 3.509922 1.273064 -0.954873 9 8 0 3.211209 1.970680 0.282526 10 1 0 -1.680196 1.975953 0.203752 11 1 0 -2.513131 -0.343846 -0.056687 12 1 0 -0.908080 -2.223084 -0.279686 13 1 0 1.548666 -1.775470 -0.206662 14 1 0 0.800520 2.413967 0.232560 15 1 0 3.336416 -0.110038 0.718719 16 1 0 4.559136 1.027641 -1.129651 17 1 0 2.948721 1.638021 -1.818457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397353 0.000000 3 C 2.419717 1.399291 0.000000 4 C 2.794847 2.422307 1.395890 0.000000 5 C 2.410657 2.789059 2.415673 1.399547 0.000000 6 C 1.398343 2.426429 2.801460 2.429120 1.395056 7 C 3.788509 4.292371 3.790821 2.509309 1.503669 8 C 4.609408 5.237578 4.816202 3.587126 2.593032 9 O 4.265369 5.126857 4.936373 3.797111 2.520988 10 H 1.086471 2.151721 3.401891 3.881299 3.397552 11 H 2.157422 1.085009 2.157181 3.404700 3.874065 12 H 3.403150 2.156024 1.086371 2.156155 3.402435 13 H 3.880138 3.411766 2.164212 1.085392 2.152418 14 H 2.176720 3.419035 3.882028 3.395534 2.133497 15 H 4.531643 4.841324 4.122284 2.772137 2.199764 16 H 5.671019 6.216652 5.652073 4.343925 3.528394 17 H 4.397791 5.068804 4.799706 3.760491 2.795390 6 7 8 9 10 6 C 0.000000 7 C 2.506829 0.000000 8 C 3.300065 1.451858 0.000000 9 O 2.867381 1.439535 1.451569 0.000000 10 H 2.157854 4.662389 5.364121 4.892042 0.000000 11 H 3.409374 5.377314 6.300659 6.183863 2.478523 12 H 3.887806 4.663642 5.674300 5.905276 4.296719 13 H 3.406233 2.700848 3.701339 4.127590 4.966606 14 H 1.081310 2.678766 3.170570 2.451615 2.519254 15 H 3.355154 1.097443 2.178069 2.129631 5.457376 16 H 4.365439 2.210094 1.091618 2.168058 6.450312 17 H 3.224207 2.190559 1.092666 2.143290 5.062649 11 12 13 14 15 11 H 0.000000 12 H 2.481422 0.000000 13 H 4.309319 2.498257 0.000000 14 H 4.320820 4.968295 4.278320 0.000000 15 H 5.905347 4.845361 2.612671 3.610778 0.000000 16 H 7.283487 6.417173 4.215717 4.231396 2.491151 17 H 6.071529 5.670173 4.026160 3.069777 3.105363 16 17 16 H 0.000000 17 H 1.854846 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.701892 1.321129 -0.064761 2 6 0 -2.596250 0.248936 -0.120631 3 6 0 -2.115200 -1.062956 -0.046166 4 6 0 -0.747209 -1.300592 0.097500 5 6 0 0.139743 -0.219317 0.151273 6 6 0 -0.328997 1.092094 0.069645 7 6 0 1.609840 -0.474121 0.338116 8 6 0 2.584011 -0.246099 -0.713972 9 8 0 2.485887 0.665824 0.411116 10 1 0 -2.079971 2.337793 -0.126972 11 1 0 -3.660876 0.431346 -0.223303 12 1 0 -2.810081 -1.896349 -0.099058 13 1 0 -0.360215 -2.312855 0.157786 14 1 0 0.391220 1.898402 0.089334 15 1 0 1.848412 -1.256408 1.069889 16 1 0 3.487431 -0.856877 -0.763094 17 1 0 2.232714 0.173910 -1.659541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3175724 1.1230787 0.9426282 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.0614975493 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.0506619578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.701892 1.321129 -0.064761 2 C 2 1.9255 1.100 -2.596250 0.248936 -0.120631 3 C 3 1.9255 1.100 -2.115200 -1.062956 -0.046166 4 C 4 1.9255 1.100 -0.747209 -1.300592 0.097500 5 C 5 1.9255 1.100 0.139743 -0.219317 0.151273 6 C 6 1.9255 1.100 -0.328997 1.092094 0.069645 7 C 7 1.9255 1.100 1.609840 -0.474121 0.338116 8 C 8 1.9255 1.100 2.584011 -0.246099 -0.713972 9 O 9 1.7500 1.100 2.485887 0.665824 0.411116 10 H 10 1.4430 1.100 -2.079971 2.337793 -0.126972 11 H 11 1.4430 1.100 -3.660876 0.431346 -0.223303 12 H 12 1.4430 1.100 -2.810081 -1.896349 -0.099058 13 H 13 1.4430 1.100 -0.360215 -2.312855 0.157786 14 H 14 1.4430 1.100 0.391220 1.898402 0.089334 15 H 15 1.4430 1.100 1.848412 -1.256408 1.069889 16 H 16 1.4430 1.100 3.487431 -0.856877 -0.763094 17 H 17 1.4430 1.100 2.232714 0.173910 -1.659541 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.75D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997700 -0.065949 0.001037 0.015650 Ang= -7.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124070704. Requested convergence on RMS density matrix=1.00D-08 within 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= 6290112. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1081 595. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.08D-15 for 1252 965. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -384.871340360 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0096 D1PCM: C-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000631690 0.001831962 -0.000352307 2 6 0.002589607 0.000054911 -0.000019840 3 6 -0.000169714 -0.000577172 -0.000318906 4 6 -0.003215221 0.002648648 0.000084605 5 6 0.010579973 0.002421337 0.003012418 6 6 -0.005754531 -0.004957792 -0.003479637 7 6 -0.006257989 -0.010073747 0.012441720 8 6 0.002608207 0.010778282 -0.008413446 9 8 0.001680988 -0.006078092 -0.005337972 10 1 0.000450644 0.000389774 0.000052777 11 1 -0.000562706 0.000045125 0.000002249 12 1 0.000477293 -0.000087296 0.000209170 13 1 -0.000204924 -0.001462271 0.000586167 14 1 -0.000821817 0.002505344 0.002094446 15 1 -0.002249733 0.001581527 -0.001790559 16 1 -0.001158880 0.001873173 0.000492073 17 1 0.002640492 -0.000893713 0.000737041 ------------------------------------------------------------------- Cartesian Forces: Max 0.012441720 RMS 0.004013568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014807327 RMS 0.002311180 Search for a local minimum. Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.30D-03 DEPred=-1.02D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.22D+00 DXNew= 1.1526D+00 3.6473D+00 Trust test= 1.27D+00 RLast= 1.22D+00 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.01537 0.02058 0.02072 0.02116 Eigenvalues --- 0.02150 0.02161 0.02171 0.02195 0.02202 Eigenvalues --- 0.02527 0.03355 0.05073 0.14466 0.15975 Eigenvalues --- 0.15998 0.16000 0.16000 0.16012 0.16086 Eigenvalues --- 0.16216 0.16582 0.20414 0.22005 0.22082 Eigenvalues --- 0.23928 0.25295 0.32369 0.34223 0.34966 Eigenvalues --- 0.35040 0.35154 0.35186 0.35193 0.35202 Eigenvalues --- 0.35596 0.35732 0.38978 0.41580 0.41713 Eigenvalues --- 0.44992 0.45985 0.46204 0.46877 0.68060 RFO step: Lambda=-1.01200935D-03 EMin= 8.24344879D-04 Quartic linear search produced a step of 0.05477. Iteration 1 RMS(Cart)= 0.08106566 RMS(Int)= 0.00378152 Iteration 2 RMS(Cart)= 0.00433097 RMS(Int)= 0.00002482 Iteration 3 RMS(Cart)= 0.00000987 RMS(Int)= 0.00002386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64061 -0.00094 -0.00002 -0.00048 -0.00051 2.64010 R2 2.64249 -0.00157 0.00023 -0.00134 -0.00110 2.64138 R3 2.05313 0.00001 0.00005 0.00006 0.00011 2.05324 R4 2.64428 -0.00082 0.00013 -0.00081 -0.00069 2.64358 R5 2.05037 0.00055 -0.00010 0.00042 0.00032 2.05069 R6 2.63785 -0.00084 0.00004 -0.00025 -0.00021 2.63764 R7 2.05294 -0.00010 0.00004 -0.00002 0.00002 2.05296 R8 2.64476 0.00065 -0.00006 0.00038 0.00033 2.64509 R9 2.05109 0.00091 -0.00016 0.00050 0.00034 2.05143 R10 2.63627 0.00362 -0.00032 0.00317 0.00287 2.63914 R11 2.84152 -0.00327 0.00078 -0.00295 -0.00217 2.83935 R12 2.04338 0.00219 -0.00041 0.00211 0.00170 2.04508 R13 2.74361 0.01481 -0.00164 0.01541 0.01379 2.75740 R14 2.72033 -0.00344 0.00030 -0.00077 -0.00047 2.71986 R15 2.07387 -0.00318 0.00049 -0.00279 -0.00231 2.07156 R16 2.74307 -0.00454 0.00144 -0.00172 -0.00029 2.74278 R17 2.06286 -0.00161 0.00012 -0.00142 -0.00131 2.06155 R18 2.06484 -0.00224 0.00025 -0.00170 -0.00145 2.06339 A1 2.10198 -0.00087 0.00026 -0.00104 -0.00077 2.10122 A2 2.08632 0.00105 -0.00056 0.00132 0.00075 2.08707 A3 2.09489 -0.00018 0.00029 -0.00028 0.00000 2.09489 A4 2.09118 0.00041 0.00007 0.00038 0.00044 2.09163 A5 2.09763 -0.00035 0.00002 -0.00036 -0.00034 2.09730 A6 2.09437 -0.00005 -0.00010 -0.00001 -0.00011 2.09426 A7 2.09670 0.00012 0.00005 -0.00022 -0.00017 2.09653 A8 2.09063 0.00042 -0.00037 0.00033 -0.00003 2.09060 A9 2.09586 -0.00055 0.00031 -0.00012 0.00019 2.09605 A10 2.08691 0.00197 -0.00068 0.00245 0.00179 2.08870 A11 2.11053 -0.00208 0.00080 -0.00240 -0.00161 2.10892 A12 2.08569 0.00011 -0.00012 -0.00003 -0.00016 2.08553 A13 2.10724 -0.00430 0.00118 -0.00464 -0.00349 2.10375 A14 2.08685 -0.00015 -0.00054 -0.00070 -0.00134 2.08551 A15 2.08870 0.00447 -0.00064 0.00595 0.00521 2.09391 A16 2.08229 0.00268 -0.00089 0.00308 0.00219 2.08448 A17 2.13359 -0.00313 0.00157 -0.00345 -0.00194 2.13165 A18 2.06702 0.00047 -0.00069 0.00074 -0.00001 2.06701 A19 2.14045 -0.00102 0.00123 -0.00017 0.00104 2.14149 A20 2.05679 0.00239 0.00104 0.00243 0.00344 2.06023 A21 2.00004 -0.00026 -0.00114 -0.00138 -0.00253 1.99751 A22 2.03676 0.00185 -0.00075 -0.00081 -0.00156 2.03519 A23 1.98053 0.00007 -0.00006 0.00460 0.00454 1.98507 A24 2.09444 0.00090 0.00018 0.00032 0.00050 2.09493 A25 2.06206 0.00122 -0.00061 -0.00235 -0.00296 2.05910 A26 2.02899 -0.00078 0.00070 0.00022 0.00091 2.02990 A27 1.99053 0.00269 -0.00130 0.00495 0.00365 1.99418 A28 2.02885 -0.00122 0.00053 0.00000 0.00053 2.02939 D1 -0.00376 0.00007 -0.00005 0.00198 0.00193 -0.00182 D2 3.13981 -0.00013 -0.00018 -0.00306 -0.00324 3.13657 D3 3.13735 0.00030 0.00002 0.00709 0.00711 -3.13872 D4 -0.00226 0.00010 -0.00012 0.00205 0.00193 -0.00033 D5 -0.00306 0.00013 -0.00031 0.00025 -0.00005 -0.00311 D6 3.11244 0.00072 -0.00086 0.01695 0.01607 3.12851 D7 3.13901 -0.00010 -0.00037 -0.00488 -0.00525 3.13377 D8 -0.02867 0.00049 -0.00093 0.01182 0.01087 -0.01780 D9 0.01159 -0.00019 0.00057 -0.00167 -0.00110 0.01049 D10 -3.13157 -0.00024 0.00015 -0.00522 -0.00507 -3.13664 D11 -3.13198 0.00001 0.00070 0.00336 0.00407 -3.12791 D12 0.00805 -0.00004 0.00029 -0.00019 0.00009 0.00814 D13 -0.01250 0.00010 -0.00072 -0.00088 -0.00162 -0.01412 D14 3.14029 -0.00008 -0.00035 -0.00301 -0.00338 3.13691 D15 3.13067 0.00014 -0.00031 0.00268 0.00237 3.13303 D16 0.00027 -0.00003 0.00007 0.00055 0.00061 0.00088 D17 0.00564 0.00011 0.00036 0.00316 0.00353 0.00918 D18 3.11690 0.00083 0.00008 0.02666 0.02668 -3.13961 D19 3.13620 0.00026 0.00000 0.00524 0.00526 3.14146 D20 -0.03573 0.00099 -0.00029 0.02874 0.02840 -0.00733 D21 0.00212 -0.00022 0.00015 -0.00283 -0.00269 -0.00057 D22 -3.11438 -0.00073 0.00066 -0.01883 -0.01819 -3.13256 D23 -3.10910 -0.00086 0.00043 -0.02625 -0.02583 -3.13493 D24 0.05759 -0.00138 0.00095 -0.04224 -0.04133 0.01626 D25 1.92289 0.00239 0.02595 0.11777 0.14369 2.06658 D26 -3.12342 -0.00219 0.02793 0.11412 0.14204 -2.98138 D27 -0.72360 0.00060 0.02768 0.12316 0.15081 -0.57279 D28 -1.24871 0.00295 0.02569 0.14084 0.16654 -1.08217 D29 -0.01184 -0.00162 0.02767 0.13719 0.16490 0.15306 D30 2.38798 0.00117 0.02742 0.14623 0.17367 2.56165 D31 -2.61009 -0.00175 0.00207 -0.00011 0.00196 -2.60813 D32 0.05376 -0.00002 0.00245 -0.00475 -0.00230 0.05146 D33 0.02677 -0.00050 0.00022 -0.00576 -0.00554 0.02123 D34 2.69063 0.00122 0.00060 -0.01040 -0.00980 2.68082 Item Value Threshold Converged? Maximum Force 0.014807 0.000450 NO RMS Force 0.002311 0.000300 NO Maximum Displacement 0.308689 0.001800 NO RMS Displacement 0.081097 0.001200 NO Predicted change in Energy=-5.864728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957790 1.160441 0.060905 2 6 0 -1.445000 -0.144772 -0.043414 3 6 0 -0.550595 -1.218160 -0.113188 4 6 0 0.825224 -0.987714 -0.066117 5 6 0 1.305199 0.323318 0.034058 6 6 0 0.418689 1.400540 0.098214 7 6 0 2.787083 0.566842 0.081842 8 6 0 3.491381 1.343680 -0.932859 9 8 0 3.244744 1.897088 0.386048 10 1 0 -1.656292 1.990762 0.117516 11 1 0 -2.514439 -0.327351 -0.067379 12 1 0 -0.930436 -2.232355 -0.198942 13 1 0 1.529483 -1.812392 -0.114993 14 1 0 0.826963 2.400447 0.166599 15 1 0 3.360657 -0.222268 0.581865 16 1 0 4.530030 1.112842 -1.173781 17 1 0 2.900729 1.801372 -1.729033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397082 0.000000 3 C 2.419475 1.398925 0.000000 4 C 2.794610 2.421773 1.395779 0.000000 5 C 2.413009 2.790825 2.416983 1.399720 0.000000 6 C 1.397760 2.425157 2.800320 2.428175 1.396575 7 C 3.791685 4.293322 3.790035 2.507474 1.502521 8 C 4.562485 5.232061 4.855147 3.646235 2.599127 9 O 4.278979 5.132966 4.935444 3.792178 2.522397 10 H 1.086527 2.151987 3.401907 3.881103 3.399670 11 H 2.157113 1.085176 2.156924 3.404325 3.875989 12 H 3.402842 2.155683 1.086381 2.156181 3.403501 13 H 3.880104 3.410811 2.163294 1.085571 2.152621 14 H 2.175805 3.418196 3.882044 3.396144 2.135589 15 H 4.564238 4.846784 4.095459 2.726574 2.196056 16 H 5.625201 6.209695 5.689568 4.400550 3.532953 17 H 4.301493 5.051154 4.862116 3.853831 2.799795 6 7 8 9 10 6 C 0.000000 7 C 2.510899 0.000000 8 C 3.241571 1.459154 0.000000 9 O 2.883747 1.439287 1.451415 0.000000 10 H 2.157378 4.666090 5.293443 4.909281 0.000000 11 H 3.408264 5.378474 6.293748 6.190469 2.478760 12 H 3.886691 4.662005 5.734032 5.901410 4.296711 13 H 3.406208 2.698343 3.805093 4.117451 4.966609 14 H 1.082210 2.685398 3.069965 2.479354 2.517301 15 H 3.394495 1.096222 2.182583 2.131536 5.502989 16 H 4.313220 2.216432 1.090927 2.167963 6.380342 17 H 3.108057 2.194596 1.091899 2.145012 4.920574 11 12 13 14 15 11 H 0.000000 12 H 2.481010 0.000000 13 H 4.308238 2.496922 0.000000 14 H 4.319791 4.968393 4.280285 0.000000 15 H 5.911794 4.802456 2.523351 3.670243 0.000000 16 H 7.274807 6.477449 4.322188 4.143338 2.496446 17 H 6.051165 5.769745 4.188643 2.872772 3.105946 16 17 16 H 0.000000 17 H 1.853915 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680568 1.332884 -0.050014 2 6 0 -2.593344 0.276782 -0.107694 3 6 0 -2.134849 -1.043560 -0.048787 4 6 0 -0.770028 -1.306031 0.079950 5 6 0 0.138229 -0.242307 0.132641 6 6 0 -0.311287 1.078389 0.068457 7 6 0 1.606735 -0.529626 0.268689 8 6 0 2.584041 -0.134439 -0.740188 9 8 0 2.492047 0.576588 0.521788 10 1 0 -2.041549 2.356774 -0.093418 11 1 0 -3.656006 0.478619 -0.194981 12 1 0 -2.845081 -1.864131 -0.098368 13 1 0 -0.402008 -2.326034 0.131111 14 1 0 0.421205 1.874252 0.103607 15 1 0 1.841312 -1.425640 0.855063 16 1 0 3.483106 -0.733048 -0.893387 17 1 0 2.229075 0.433959 -1.602259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3241119 1.1191070 0.9436856 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.9645334997 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 404.9536473847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.680568 1.332884 -0.050014 2 C 2 1.9255 1.100 -2.593344 0.276782 -0.107694 3 C 3 1.9255 1.100 -2.134849 -1.043560 -0.048787 4 C 4 1.9255 1.100 -0.770028 -1.306031 0.079950 5 C 5 1.9255 1.100 0.138229 -0.242307 0.132641 6 C 6 1.9255 1.100 -0.311287 1.078389 0.068457 7 C 7 1.9255 1.100 1.606735 -0.529626 0.268689 8 C 8 1.9255 1.100 2.584041 -0.134439 -0.740188 9 O 9 1.7500 1.100 2.492047 0.576588 0.521788 10 H 10 1.4430 1.100 -2.041549 2.356774 -0.093418 11 H 11 1.4430 1.100 -3.656006 0.478619 -0.194981 12 H 12 1.4430 1.100 -2.845081 -1.864131 -0.098368 13 H 13 1.4430 1.100 -0.402008 -2.326034 0.131111 14 H 14 1.4430 1.100 0.421205 1.874252 0.103607 15 H 15 1.4430 1.100 1.841312 -1.425640 0.855063 16 H 16 1.4430 1.100 3.483106 -0.733048 -0.893387 17 H 17 1.4430 1.100 2.229075 0.433959 -1.602259 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.74D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 -0.023818 -0.000020 0.003180 Ang= -2.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124003533. Requested convergence on RMS density matrix=1.00D-08 within 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= 6100428. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1342 817. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 339 254. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -384.872208557 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0096 D1PCM: C-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133720 0.002114320 0.000082293 2 6 0.002074336 -0.000532035 0.000000413 3 6 -0.000528970 -0.000482232 -0.000008800 4 6 -0.002598706 0.002650097 -0.000165761 5 6 0.009703906 0.002441252 0.001575365 6 6 -0.004497283 -0.004540593 -0.002419384 7 6 -0.004413804 -0.009797611 0.008723949 8 6 -0.000176082 0.008775634 -0.003592057 9 8 0.001310399 -0.004644764 -0.006419974 10 1 0.000504635 0.000335746 -0.000080560 11 1 -0.000457909 0.000066609 -0.000144810 12 1 0.000511244 -0.000061209 0.000191715 13 1 -0.000238298 -0.001290292 0.000421307 14 1 -0.000879185 0.002208706 0.001456525 15 1 -0.001706995 0.001652492 -0.000896606 16 1 -0.000736574 0.001562499 0.000880439 17 1 0.002263007 -0.000458622 0.000395945 ------------------------------------------------------------------- Cartesian Forces: Max 0.009797611 RMS 0.003269028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009994235 RMS 0.001811070 Search for a local minimum. Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.68D-04 DEPred=-5.86D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 1.9384D+00 1.1770D+00 Trust test= 1.48D+00 RLast= 3.92D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.01488 0.01868 0.02063 0.02073 Eigenvalues --- 0.02119 0.02156 0.02168 0.02180 0.02205 Eigenvalues --- 0.02495 0.03280 0.05142 0.12822 0.15086 Eigenvalues --- 0.15997 0.16000 0.16000 0.16012 0.16025 Eigenvalues --- 0.16214 0.16276 0.19176 0.21687 0.22012 Eigenvalues --- 0.22349 0.25336 0.29744 0.33068 0.34763 Eigenvalues --- 0.35050 0.35152 0.35186 0.35188 0.35203 Eigenvalues --- 0.35622 0.35731 0.37591 0.39939 0.41712 Eigenvalues --- 0.41999 0.45028 0.46078 0.46249 0.47274 RFO step: Lambda=-1.22089023D-03 EMin= 1.07288734D-03 Quartic linear search produced a step of 1.18606. Iteration 1 RMS(Cart)= 0.05688189 RMS(Int)= 0.00167343 Iteration 2 RMS(Cart)= 0.00223834 RMS(Int)= 0.00017948 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00017946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64010 -0.00031 -0.00061 0.00079 0.00011 2.64022 R2 2.64138 -0.00166 -0.00131 -0.00601 -0.00729 2.63410 R3 2.05324 -0.00007 0.00013 -0.00076 -0.00063 2.05261 R4 2.64358 -0.00083 -0.00082 -0.00403 -0.00495 2.63863 R5 2.05069 0.00044 0.00038 0.00168 0.00206 2.05274 R6 2.63764 -0.00053 -0.00025 0.00021 -0.00007 2.63757 R7 2.05296 -0.00014 0.00002 -0.00064 -0.00062 2.05235 R8 2.64509 0.00039 0.00039 0.00113 0.00159 2.64668 R9 2.05143 0.00081 0.00040 0.00297 0.00337 2.05480 R10 2.63914 0.00266 0.00341 0.00718 0.01068 2.64983 R11 2.83935 -0.00391 -0.00257 -0.02006 -0.02263 2.81672 R12 2.04508 0.00180 0.00202 0.00763 0.00965 2.05473 R13 2.75740 0.00999 0.01635 0.03339 0.04986 2.80726 R14 2.71986 -0.00268 -0.00056 -0.00242 -0.00284 2.71702 R15 2.07156 -0.00249 -0.00274 -0.00921 -0.01194 2.05962 R16 2.74278 -0.00501 -0.00035 -0.02799 -0.02859 2.71419 R17 2.06155 -0.00123 -0.00155 -0.00412 -0.00566 2.05589 R18 2.06339 -0.00171 -0.00172 -0.00550 -0.00722 2.05617 A1 2.10122 -0.00076 -0.00091 -0.00482 -0.00569 2.09552 A2 2.08707 0.00099 0.00089 0.00898 0.00986 2.09693 A3 2.09489 -0.00023 0.00000 -0.00415 -0.00417 2.09072 A4 2.09163 0.00022 0.00052 -0.00069 -0.00027 2.09136 A5 2.09730 -0.00024 -0.00040 -0.00076 -0.00112 2.09618 A6 2.09426 0.00002 -0.00013 0.00144 0.00135 2.09561 A7 2.09653 0.00004 -0.00020 -0.00108 -0.00134 2.09519 A8 2.09060 0.00049 -0.00004 0.00565 0.00563 2.09623 A9 2.09605 -0.00054 0.00023 -0.00455 -0.00429 2.09176 A10 2.08870 0.00167 0.00212 0.01225 0.01446 2.10316 A11 2.10892 -0.00185 -0.00191 -0.01501 -0.01700 2.09192 A12 2.08553 0.00018 -0.00019 0.00284 0.00257 2.08810 A13 2.10375 -0.00354 -0.00414 -0.02182 -0.02600 2.07775 A14 2.08551 0.00056 -0.00159 0.01117 0.00917 2.09467 A15 2.09391 0.00299 0.00617 0.01072 0.01647 2.11038 A16 2.08448 0.00236 0.00260 0.01628 0.01882 2.10331 A17 2.13165 -0.00289 -0.00230 -0.02628 -0.02892 2.10273 A18 2.06701 0.00053 -0.00001 0.01017 0.00979 2.07680 A19 2.14149 -0.00156 0.00123 -0.02060 -0.01946 2.12204 A20 2.06023 0.00151 0.00408 -0.01520 -0.01149 2.04874 A21 1.99751 0.00030 -0.00301 0.01657 0.01357 2.01108 A22 2.03519 0.00184 -0.00186 0.01463 0.01274 2.04793 A23 1.98507 0.00014 0.00538 0.00435 0.00976 1.99484 A24 2.09493 0.00053 0.00059 -0.00160 -0.00099 2.09394 A25 2.05910 0.00146 -0.00351 0.01450 0.01092 2.07002 A26 2.02990 -0.00100 0.00108 -0.01496 -0.01392 2.01598 A27 1.99418 0.00192 0.00433 0.01229 0.01678 2.01096 A28 2.02939 -0.00111 0.00063 -0.00692 -0.00629 2.02310 D1 -0.00182 0.00009 0.00229 0.00753 0.00984 0.00802 D2 3.13657 -0.00001 -0.00384 0.00702 0.00320 3.13977 D3 -3.13872 0.00017 0.00843 0.00292 0.01131 -3.12741 D4 -0.00033 0.00007 0.00229 0.00241 0.00467 0.00434 D5 -0.00311 0.00010 -0.00006 0.00342 0.00350 0.00038 D6 3.12851 0.00049 0.01906 0.02328 0.04196 -3.11272 D7 3.13377 0.00003 -0.00622 0.00808 0.00207 3.13584 D8 -0.01780 0.00042 0.01289 0.02794 0.04054 0.02274 D9 0.01049 -0.00022 -0.00130 -0.01471 -0.01599 -0.00550 D10 -3.13664 -0.00020 -0.00602 -0.00991 -0.01598 3.13056 D11 -3.12791 -0.00011 0.00482 -0.01420 -0.00935 -3.13726 D12 0.00814 -0.00010 0.00011 -0.00940 -0.00934 -0.00119 D13 -0.01412 0.00013 -0.00192 0.01070 0.00866 -0.00545 D14 3.13691 -0.00005 -0.00401 0.00031 -0.00380 3.13311 D15 3.13303 0.00011 0.00281 0.00586 0.00862 -3.14153 D16 0.00088 -0.00007 0.00072 -0.00453 -0.00385 -0.00297 D17 0.00918 0.00006 0.00419 0.00028 0.00452 0.01370 D18 -3.13961 0.00044 0.03164 0.01017 0.04133 -3.09828 D19 3.14146 0.00022 0.00624 0.01043 0.01686 -3.12486 D20 -0.00733 0.00060 0.03369 0.02032 0.05366 0.04634 D21 -0.00057 -0.00017 -0.00320 -0.00731 -0.01060 -0.01117 D22 -3.13256 -0.00053 -0.02157 -0.02623 -0.04827 3.10235 D23 -3.13493 -0.00054 -0.03064 -0.01725 -0.04771 3.10054 D24 0.01626 -0.00090 -0.04901 -0.03617 -0.08539 -0.06913 D25 2.06658 0.00227 0.17042 -0.08484 0.08515 2.15172 D26 -2.98138 -0.00211 0.16847 -0.12223 0.04619 -2.93518 D27 -0.57279 0.00044 0.17887 -0.11259 0.06599 -0.50680 D28 -1.08217 0.00261 0.19753 -0.07514 0.12247 -0.95970 D29 0.15306 -0.00176 0.19558 -0.11253 0.08352 0.23658 D30 2.56165 0.00078 0.20598 -0.10289 0.10331 2.66496 D31 -2.60813 -0.00178 0.00233 -0.03877 -0.03636 -2.64449 D32 0.05146 -0.00009 -0.00273 -0.02709 -0.02969 0.02177 D33 0.02123 -0.00035 -0.00657 -0.01024 -0.01686 0.00438 D34 2.68082 0.00134 -0.01163 0.00144 -0.01019 2.67064 Item Value Threshold Converged? Maximum Force 0.009994 0.000450 NO RMS Force 0.001811 0.000300 NO Maximum Displacement 0.168189 0.001800 NO RMS Displacement 0.056436 0.001200 NO Predicted change in Energy=-1.063846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941213 1.163618 0.023661 2 6 0 -1.440779 -0.137874 -0.068860 3 6 0 -0.559102 -1.220434 -0.088219 4 6 0 0.817784 -1.001595 -0.021916 5 6 0 1.327624 0.300437 0.057772 6 6 0 0.434217 1.380819 0.086774 7 6 0 2.801141 0.524615 0.072292 8 6 0 3.466236 1.391319 -0.934335 9 8 0 3.266427 1.841163 0.414974 10 1 0 -1.622882 2.008792 0.052421 11 1 0 -2.512595 -0.307939 -0.116373 12 1 0 -0.942911 -2.234550 -0.149681 13 1 0 1.501302 -1.847226 -0.029226 14 1 0 0.829373 2.388932 0.185861 15 1 0 3.389989 -0.285254 0.502709 16 1 0 4.499621 1.201844 -1.216829 17 1 0 2.851398 1.885653 -1.683686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397142 0.000000 3 C 2.417070 1.396304 0.000000 4 C 2.790035 2.418538 1.395744 0.000000 5 C 2.427729 2.805745 2.427776 1.400562 0.000000 6 C 1.393904 2.417904 2.789950 2.415540 1.402228 7 C 3.796828 4.295660 3.789748 2.504376 1.490543 8 C 4.516105 5.212127 4.872424 3.684134 2.597684 9 O 4.279770 5.129178 4.925571 3.777301 2.502077 10 H 1.086194 2.157786 3.402838 3.876185 3.409398 11 H 2.157390 1.086264 2.156287 3.403161 3.892009 12 H 3.402586 2.156491 1.086056 2.153264 3.409475 13 H 3.877352 3.402837 2.154441 1.087355 2.156429 14 H 2.159324 3.406350 3.876920 3.396908 2.150924 15 H 4.592171 4.866696 4.101107 2.721142 2.189601 16 H 5.580587 6.196856 5.721178 4.454087 3.535351 17 H 4.221406 5.012495 4.881066 3.902982 2.804902 6 7 8 9 10 6 C 0.000000 7 C 2.517067 0.000000 8 C 3.199361 1.485539 0.000000 9 O 2.888086 1.437784 1.436287 0.000000 10 H 2.151090 4.666386 5.220544 4.905597 0.000000 11 H 3.402481 5.381871 6.269207 6.188543 2.487433 12 H 3.875988 4.656198 5.762220 5.886322 4.302226 13 H 3.401823 2.706569 3.894658 4.113052 4.963473 14 H 1.087317 2.715961 3.033663 2.508341 2.485130 15 H 3.418390 1.089903 2.209482 2.131811 5.531210 16 H 4.273046 2.237254 1.087929 2.142960 6.304538 17 H 3.038446 2.222254 1.088080 2.139767 4.800876 11 12 13 14 15 11 H 0.000000 12 H 2.485326 0.000000 13 H 4.299811 2.477641 0.000000 14 H 4.305022 4.962878 4.294507 0.000000 15 H 5.935005 4.795768 2.507957 3.715969 0.000000 16 H 7.256833 6.524474 4.438147 4.104563 2.529734 17 H 6.003394 5.807411 4.300510 2.799479 3.127818 16 17 16 H 0.000000 17 H 1.844503 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662402 1.341063 -0.033369 2 6 0 -2.587019 0.297065 -0.117966 3 6 0 -2.146716 -1.026816 -0.061963 4 6 0 -0.785620 -1.305547 0.071561 5 6 0 0.149305 -0.265229 0.143879 6 6 0 -0.303118 1.061177 0.096937 7 6 0 1.604645 -0.575336 0.230701 8 6 0 2.573956 -0.043876 -0.761676 9 8 0 2.492497 0.505704 0.562803 10 1 0 -2.000473 2.372877 -0.063115 11 1 0 -3.646608 0.514484 -0.217821 12 1 0 -2.862511 -1.841757 -0.116980 13 1 0 -0.446848 -2.337510 0.122829 14 1 0 0.419631 1.868136 0.190274 15 1 0 1.850024 -1.521436 0.712959 16 1 0 3.483404 -0.598085 -0.983817 17 1 0 2.205222 0.602650 -1.555375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3237691 1.1198264 0.9470129 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.1935701155 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.1826870794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.662402 1.341063 -0.033369 2 C 2 1.9255 1.100 -2.587019 0.297065 -0.117966 3 C 3 1.9255 1.100 -2.146716 -1.026816 -0.061963 4 C 4 1.9255 1.100 -0.785620 -1.305547 0.071561 5 C 5 1.9255 1.100 0.149305 -0.265229 0.143879 6 C 6 1.9255 1.100 -0.303118 1.061177 0.096937 7 C 7 1.9255 1.100 1.604645 -0.575336 0.230701 8 C 8 1.9255 1.100 2.573956 -0.043876 -0.761676 9 O 9 1.7500 1.100 2.492497 0.505704 0.562803 10 H 10 1.4430 1.100 -2.000473 2.372877 -0.063115 11 H 11 1.4430 1.100 -3.646608 0.514484 -0.217821 12 H 12 1.4430 1.100 -2.862511 -1.841757 -0.116980 13 H 13 1.4430 1.100 -0.446848 -2.337510 0.122829 14 H 14 1.4430 1.100 0.419631 1.868136 0.190274 15 H 15 1.4430 1.100 1.850024 -1.521436 0.712959 16 H 16 1.4430 1.100 3.483404 -0.598085 -0.983817 17 H 17 1.4430 1.100 2.205222 0.602650 -1.555375 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.66D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.018533 -0.000321 0.002037 Ang= -2.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124012534. Requested convergence on RMS density matrix=1.00D-08 within 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= 6126123. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1429. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1419 1284. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1429. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1408 806. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -384.872985505 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0096 D1PCM: C-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161765 -0.000623435 0.000078484 2 6 -0.001539299 -0.000201319 0.000020247 3 6 0.000300567 0.000258651 0.000068748 4 6 0.001029677 -0.000673191 0.000530607 5 6 -0.002835547 0.001022402 -0.001266146 6 6 0.001716025 0.001905860 0.000966817 7 6 0.001792332 0.002967418 -0.003151519 8 6 -0.002668786 -0.002464565 0.004667256 9 8 0.000311828 -0.000009047 0.000270611 10 1 0.000025696 -0.000090987 0.000031745 11 1 0.000148722 -0.000012669 -0.000052818 12 1 0.000140536 0.000001300 -0.000025639 13 1 0.000020090 0.000088998 -0.000238695 14 1 0.000152453 -0.001341229 -0.000982526 15 1 0.000931126 -0.000532605 -0.000016397 16 1 0.001067780 -0.000531623 -0.000246695 17 1 -0.000754964 0.000236042 -0.000654081 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667256 RMS 0.001303732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004924037 RMS 0.000714419 Search for a local minimum. Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -7.77D-04 DEPred=-1.06D-03 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 1.9795D+00 8.4528D-01 Trust test= 7.30D-01 RLast= 2.82D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.01529 0.02051 0.02071 0.02096 Eigenvalues --- 0.02118 0.02157 0.02172 0.02180 0.02209 Eigenvalues --- 0.02450 0.03233 0.05117 0.13463 0.15348 Eigenvalues --- 0.15999 0.16000 0.16000 0.16021 0.16045 Eigenvalues --- 0.16274 0.16465 0.18976 0.22009 0.22074 Eigenvalues --- 0.22536 0.25390 0.30986 0.33079 0.34926 Eigenvalues --- 0.35046 0.35144 0.35186 0.35188 0.35203 Eigenvalues --- 0.35626 0.35744 0.39228 0.39747 0.41661 Eigenvalues --- 0.42673 0.45070 0.46113 0.46231 0.47401 RFO step: Lambda=-4.00840261D-04 EMin= 1.00942519D-03 Quartic linear search produced a step of -0.18202. Iteration 1 RMS(Cart)= 0.09883751 RMS(Int)= 0.00549670 Iteration 2 RMS(Cart)= 0.00626899 RMS(Int)= 0.00002666 Iteration 3 RMS(Cart)= 0.00001931 RMS(Int)= 0.00002173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64022 0.00060 -0.00002 0.00126 0.00124 2.64146 R2 2.63410 0.00079 0.00133 0.00015 0.00147 2.63557 R3 2.05261 -0.00009 0.00011 -0.00016 -0.00005 2.05256 R4 2.63863 0.00044 0.00090 0.00026 0.00117 2.63980 R5 2.05274 -0.00014 -0.00037 -0.00019 -0.00057 2.05217 R6 2.63757 0.00006 0.00001 0.00008 0.00009 2.63767 R7 2.05235 -0.00005 0.00011 -0.00014 -0.00003 2.05232 R8 2.64668 -0.00015 -0.00029 -0.00040 -0.00070 2.64598 R9 2.05480 -0.00005 -0.00061 0.00016 -0.00045 2.05435 R10 2.64983 -0.00116 -0.00194 -0.00061 -0.00257 2.64726 R11 2.81672 0.00063 0.00412 -0.00234 0.00178 2.81850 R12 2.05473 -0.00128 -0.00176 -0.00210 -0.00386 2.05087 R13 2.80726 -0.00492 -0.00908 -0.00673 -0.01582 2.79144 R14 2.71702 0.00030 0.00052 0.00065 0.00115 2.71817 R15 2.05962 0.00089 0.00217 0.00092 0.00309 2.06271 R16 2.71419 -0.00044 0.00520 -0.00197 0.00327 2.71746 R17 2.05589 0.00117 0.00103 0.00171 0.00274 2.05863 R18 2.05617 0.00099 0.00131 0.00141 0.00272 2.05890 A1 2.09552 0.00048 0.00104 0.00150 0.00254 2.09806 A2 2.09693 -0.00028 -0.00179 -0.00084 -0.00263 2.09429 A3 2.09072 -0.00020 0.00076 -0.00065 0.00011 2.09083 A4 2.09136 -0.00060 0.00005 -0.00145 -0.00139 2.08997 A5 2.09618 0.00034 0.00020 0.00087 0.00107 2.09725 A6 2.09561 0.00025 -0.00025 0.00059 0.00034 2.09594 A7 2.09519 0.00018 0.00024 0.00073 0.00098 2.09617 A8 2.09623 0.00005 -0.00103 0.00032 -0.00071 2.09551 A9 2.09176 -0.00023 0.00078 -0.00106 -0.00028 2.09148 A10 2.10316 -0.00035 -0.00263 -0.00079 -0.00343 2.09973 A11 2.09192 0.00024 0.00309 -0.00003 0.00307 2.09500 A12 2.08810 0.00011 -0.00047 0.00081 0.00036 2.08846 A13 2.07775 0.00106 0.00473 0.00174 0.00647 2.08422 A14 2.09467 -0.00094 -0.00167 -0.00330 -0.00492 2.08975 A15 2.11038 -0.00012 -0.00300 0.00155 -0.00141 2.10897 A16 2.10331 -0.00078 -0.00343 -0.00176 -0.00518 2.09813 A17 2.10273 0.00102 0.00526 0.00392 0.00922 2.11196 A18 2.07680 -0.00024 -0.00178 -0.00212 -0.00387 2.07293 A19 2.12204 -0.00043 0.00354 -0.00068 0.00287 2.12491 A20 2.04874 -0.00023 0.00209 0.00244 0.00459 2.05334 A21 2.01108 0.00053 -0.00247 -0.00009 -0.00257 2.00851 A22 2.04793 -0.00027 -0.00232 -0.00108 -0.00340 2.04453 A23 1.99484 -0.00043 -0.00178 -0.00014 -0.00192 1.99291 A24 2.09394 -0.00024 0.00018 -0.00046 -0.00028 2.09366 A25 2.07002 -0.00026 -0.00199 -0.00137 -0.00335 2.06667 A26 2.01598 -0.00041 0.00253 -0.00138 0.00116 2.01714 A27 2.01096 -0.00019 -0.00305 -0.00102 -0.00410 2.00686 A28 2.02310 0.00022 0.00114 0.00175 0.00289 2.02599 D1 0.00802 -0.00005 -0.00179 0.00140 -0.00039 0.00762 D2 3.13977 0.00006 -0.00058 0.00201 0.00143 3.14120 D3 -3.12741 -0.00013 -0.00206 -0.00032 -0.00237 -3.12979 D4 0.00434 -0.00002 -0.00085 0.00029 -0.00055 0.00378 D5 0.00038 -0.00003 -0.00064 -0.00078 -0.00144 -0.00105 D6 -3.11272 -0.00033 -0.00764 -0.00252 -0.01012 -3.12284 D7 3.13584 0.00005 -0.00038 0.00093 0.00053 3.13637 D8 0.02274 -0.00025 -0.00738 -0.00081 -0.00816 0.01458 D9 -0.00550 0.00007 0.00291 -0.00037 0.00254 -0.00296 D10 3.13056 0.00008 0.00291 -0.00213 0.00079 3.13135 D11 -3.13726 -0.00004 0.00170 -0.00098 0.00071 -3.13654 D12 -0.00119 -0.00003 0.00170 -0.00274 -0.00103 -0.00223 D13 -0.00545 0.00000 -0.00158 -0.00128 -0.00283 -0.00829 D14 3.13311 0.00002 0.00069 -0.00256 -0.00186 3.13125 D15 -3.14153 -0.00002 -0.00157 0.00047 -0.00109 3.14057 D16 -0.00297 0.00001 0.00070 -0.00082 -0.00011 -0.00308 D17 0.01370 -0.00006 -0.00082 0.00190 0.00107 0.01477 D18 -3.09828 -0.00027 -0.00752 0.00231 -0.00515 -3.10343 D19 -3.12486 -0.00009 -0.00307 0.00319 0.00010 -3.12477 D20 0.04634 -0.00030 -0.00977 0.00360 -0.00613 0.04021 D21 -0.01117 0.00008 0.00193 -0.00087 0.00107 -0.01010 D22 3.10235 0.00039 0.00879 0.00094 0.00977 3.11212 D23 3.10054 0.00028 0.00868 -0.00137 0.00730 3.10784 D24 -0.06913 0.00059 0.01554 0.00044 0.01601 -0.05312 D25 2.15172 0.00001 -0.01550 0.20285 0.18741 2.33913 D26 -2.93518 0.00076 -0.00841 0.20436 0.19595 -2.73923 D27 -0.50680 0.00043 -0.01201 0.20721 0.19523 -0.31157 D28 -0.95970 -0.00022 -0.02229 0.20326 0.18096 -0.77874 D29 0.23658 0.00053 -0.01520 0.20477 0.18950 0.42608 D30 2.66496 0.00019 -0.01881 0.20762 0.18879 2.85375 D31 -2.64449 0.00046 0.00662 0.00306 0.00966 -2.63483 D32 0.02177 -0.00013 0.00540 0.00336 0.00874 0.03051 D33 0.00438 0.00025 0.00307 -0.00113 0.00195 0.00633 D34 2.67064 -0.00034 0.00185 -0.00083 0.00103 2.67166 Item Value Threshold Converged? Maximum Force 0.004924 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.355284 0.001800 NO RMS Displacement 0.099264 0.001200 NO Predicted change in Energy=-2.881512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927342 1.162299 -0.031950 2 6 0 -1.442579 -0.136865 -0.055405 3 6 0 -0.571355 -1.228545 -0.031000 4 6 0 0.808400 -1.022214 0.013050 5 6 0 1.328444 0.277783 0.023039 6 6 0 0.451268 1.369902 0.006452 7 6 0 2.805658 0.483614 0.020847 8 6 0 3.452589 1.463350 -0.875602 9 8 0 3.306303 1.732489 0.529409 10 1 0 -1.601395 2.013978 -0.039690 11 1 0 -2.516169 -0.297646 -0.084933 12 1 0 -0.966360 -2.240169 -0.039423 13 1 0 1.485095 -1.872555 0.041741 14 1 0 0.864843 2.372639 0.042431 15 1 0 3.394569 -0.387185 0.314701 16 1 0 4.472921 1.295970 -1.218601 17 1 0 2.820740 2.065477 -1.527727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397801 0.000000 3 C 2.417202 1.396923 0.000000 4 C 2.790505 2.419801 1.395793 0.000000 5 C 2.423626 2.802973 2.425115 1.400192 0.000000 6 C 1.394682 2.420915 2.792684 2.418636 1.400870 7 C 3.794560 4.293987 3.786607 2.501323 1.491487 8 C 4.470589 5.214986 4.914446 3.736237 2.593283 9 O 4.308595 5.136962 4.911010 3.754269 2.506892 10 H 1.086170 2.156756 3.402207 3.876642 3.406210 11 H 2.158384 1.085964 2.156799 3.404020 3.888936 12 H 3.402700 2.156601 1.086040 2.153124 3.407361 13 H 3.877579 3.404898 2.156160 1.087115 2.156117 14 H 2.163881 3.410481 3.877704 3.395449 2.145629 15 H 4.604343 4.857740 4.068900 2.680023 2.190005 16 H 5.530718 6.196708 5.764399 4.507733 3.530738 17 H 4.135359 5.019355 4.959545 3.994664 2.797798 6 7 8 9 10 6 C 0.000000 7 C 2.515724 0.000000 8 C 3.129645 1.477167 0.000000 9 O 2.925095 1.438392 1.438016 0.000000 10 H 2.151834 4.665597 5.152154 4.948597 0.000000 11 H 3.405106 5.379907 6.273144 6.196777 2.486456 12 H 3.878709 4.653036 5.826007 5.861845 4.301283 13 H 3.403464 2.701084 3.980051 4.068287 4.963687 14 H 1.085275 2.708439 2.892406 2.570538 2.493535 15 H 3.441713 1.091539 2.201061 2.132349 5.554353 16 H 4.204749 2.230677 1.089378 2.146412 6.229180 17 H 2.907220 2.213730 1.089522 2.139734 4.666067 11 12 13 14 15 11 H 0.000000 12 H 2.485432 0.000000 13 H 4.301917 2.480193 0.000000 14 H 4.310207 4.963668 4.290266 0.000000 15 H 5.924909 4.751489 2.434527 3.753701 0.000000 16 H 7.257561 6.593976 4.533775 3.970849 2.519299 17 H 6.012370 5.924167 4.444690 2.526911 3.120797 16 17 16 H 0.000000 17 H 1.848622 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.647523 1.348993 -0.010953 2 6 0 -2.588413 0.317334 -0.076151 3 6 0 -2.161571 -1.012560 -0.052025 4 6 0 -0.800389 -1.309451 0.033285 5 6 0 0.145727 -0.278574 0.085171 6 6 0 -0.286778 1.053756 0.068710 7 6 0 1.599326 -0.610004 0.126858 8 6 0 2.580167 0.086137 -0.730675 9 8 0 2.492951 0.374630 0.675404 10 1 0 -1.975627 2.384396 -0.018330 11 1 0 -3.647788 0.548076 -0.137791 12 1 0 -2.888746 -1.818188 -0.092793 13 1 0 -0.470025 -2.344763 0.061700 14 1 0 0.453708 1.844196 0.137322 15 1 0 1.831754 -1.636144 0.417495 16 1 0 3.485694 -0.428547 -1.049836 17 1 0 2.224139 0.880142 -1.386310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3456214 1.1177660 0.9467594 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2974694497 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.2865235674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.647523 1.348993 -0.010953 2 C 2 1.9255 1.100 -2.588413 0.317334 -0.076151 3 C 3 1.9255 1.100 -2.161571 -1.012560 -0.052025 4 C 4 1.9255 1.100 -0.800389 -1.309451 0.033285 5 C 5 1.9255 1.100 0.145727 -0.278574 0.085171 6 C 6 1.9255 1.100 -0.286778 1.053756 0.068710 7 C 7 1.9255 1.100 1.599326 -0.610004 0.126858 8 C 8 1.9255 1.100 2.580167 0.086137 -0.730675 9 O 9 1.7500 1.100 2.492951 0.374630 0.675404 10 H 10 1.4430 1.100 -1.975627 2.384396 -0.018330 11 H 11 1.4430 1.100 -3.647788 0.548076 -0.137791 12 H 12 1.4430 1.100 -2.888746 -1.818188 -0.092793 13 H 13 1.4430 1.100 -0.470025 -2.344763 0.061700 14 H 14 1.4430 1.100 0.453708 1.844196 0.137322 15 H 15 1.4430 1.100 1.831754 -1.636144 0.417495 16 H 16 1.4430 1.100 3.485694 -0.428547 -1.049836 17 H 17 1.4430 1.100 2.224139 0.880142 -1.386310 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.68D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 -0.027765 0.000246 0.002399 Ang= -3.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124064284. Requested convergence on RMS density matrix=1.00D-08 within 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= 6272748. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1417 879. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-15 for 1190 1009. Error on total polarization charges = 0.00618 SCF Done: E(RB3LYP) = -384.873077039 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0096 D1PCM: C-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401783 0.000770237 0.000056128 2 6 0.000194320 -0.000545054 0.000095560 3 6 -0.000603540 0.000062271 0.000079122 4 6 -0.000023106 0.000484782 0.000115815 5 6 0.000580482 -0.000524284 -0.000219882 6 6 -0.000307556 -0.000730136 0.000383501 7 6 0.000385901 -0.001394456 -0.001034861 8 6 -0.000433332 0.000159855 0.002106929 9 8 -0.000096029 0.000957375 -0.000859146 10 1 0.000061615 0.000039354 -0.000028244 11 1 0.000034703 0.000081982 -0.000018784 12 1 0.000077922 -0.000033102 -0.000015793 13 1 -0.000077437 0.000016595 -0.000222016 14 1 -0.000615934 0.000565844 0.000134996 15 1 -0.000119407 0.000206456 0.000173234 16 1 0.000098905 0.000014883 -0.000170697 17 1 0.000440711 -0.000132602 -0.000575861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002106929 RMS 0.000525908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134921 RMS 0.000351366 Search for a local minimum. Step number 7 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -9.15D-05 DEPred=-2.88D-04 R= 3.18D-01 Trust test= 3.18D-01 RLast= 4.66D-01 DXMaxT set to 1.18D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00257 0.01471 0.01954 0.02071 0.02087 Eigenvalues --- 0.02118 0.02156 0.02168 0.02180 0.02202 Eigenvalues --- 0.02468 0.03385 0.05120 0.13415 0.15316 Eigenvalues --- 0.15980 0.15999 0.16000 0.16030 0.16062 Eigenvalues --- 0.16315 0.16402 0.19047 0.21994 0.22012 Eigenvalues --- 0.22782 0.25193 0.30079 0.33268 0.34827 Eigenvalues --- 0.35031 0.35149 0.35186 0.35190 0.35208 Eigenvalues --- 0.35635 0.35726 0.37096 0.39558 0.41677 Eigenvalues --- 0.42062 0.45175 0.46087 0.46231 0.47228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.15024749D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56438 0.43562 Iteration 1 RMS(Cart)= 0.05449566 RMS(Int)= 0.00174855 Iteration 2 RMS(Cart)= 0.00200921 RMS(Int)= 0.00000836 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64146 0.00023 -0.00054 0.00067 0.00012 2.64158 R2 2.63557 -0.00053 -0.00064 0.00074 0.00010 2.63566 R3 2.05256 -0.00001 0.00002 -0.00006 -0.00004 2.05252 R4 2.63980 -0.00033 -0.00051 0.00047 -0.00005 2.63976 R5 2.05217 -0.00005 0.00025 -0.00034 -0.00009 2.05208 R6 2.63767 0.00030 -0.00004 0.00023 0.00019 2.63786 R7 2.05232 0.00000 0.00001 -0.00002 -0.00001 2.05231 R8 2.64598 -0.00014 0.00031 -0.00036 -0.00005 2.64593 R9 2.05435 -0.00007 0.00020 -0.00026 -0.00007 2.05428 R10 2.64726 0.00060 0.00112 -0.00095 0.00017 2.64743 R11 2.81850 0.00025 -0.00078 0.00304 0.00227 2.82077 R12 2.05087 0.00029 0.00168 -0.00180 -0.00012 2.05075 R13 2.79144 -0.00034 0.00689 -0.00858 -0.00170 2.78974 R14 2.71817 0.00089 -0.00050 0.00150 0.00100 2.71916 R15 2.06271 -0.00018 -0.00135 0.00134 -0.00001 2.06270 R16 2.71746 -0.00081 -0.00142 -0.00061 -0.00202 2.71543 R17 2.05863 0.00014 -0.00119 0.00199 0.00080 2.05942 R18 2.05890 0.00002 -0.00119 0.00151 0.00032 2.05922 A1 2.09806 -0.00004 -0.00110 0.00123 0.00012 2.09818 A2 2.09429 0.00009 0.00115 -0.00086 0.00028 2.09458 A3 2.09083 -0.00005 -0.00005 -0.00036 -0.00041 2.09042 A4 2.08997 0.00001 0.00061 -0.00103 -0.00043 2.08954 A5 2.09725 -0.00008 -0.00047 0.00044 -0.00002 2.09723 A6 2.09594 0.00007 -0.00015 0.00061 0.00046 2.09641 A7 2.09617 -0.00005 -0.00043 0.00049 0.00007 2.09624 A8 2.09551 0.00012 0.00031 0.00031 0.00062 2.09614 A9 2.09148 -0.00007 0.00012 -0.00080 -0.00068 2.09079 A10 2.09973 0.00026 0.00149 -0.00086 0.00064 2.10037 A11 2.09500 -0.00018 -0.00134 0.00072 -0.00062 2.09438 A12 2.08846 -0.00008 -0.00016 0.00014 -0.00002 2.08843 A13 2.08422 -0.00051 -0.00282 0.00189 -0.00094 2.08328 A14 2.08975 0.00035 0.00214 -0.00194 0.00017 2.08993 A15 2.10897 0.00016 0.00061 0.00038 0.00096 2.10993 A16 2.09813 0.00032 0.00226 -0.00172 0.00054 2.09867 A17 2.11196 -0.00097 -0.00402 0.00089 -0.00312 2.10883 A18 2.07293 0.00064 0.00169 0.00095 0.00264 2.07557 A19 2.12491 0.00113 -0.00125 0.00441 0.00316 2.12807 A20 2.05334 -0.00045 -0.00200 -0.00300 -0.00499 2.04834 A21 2.00851 -0.00021 0.00112 0.00005 0.00115 2.00966 A22 2.04453 -0.00061 0.00148 -0.00200 -0.00053 2.04401 A23 1.99291 0.00044 0.00084 -0.00140 -0.00057 1.99235 A24 2.09366 -0.00035 0.00012 -0.00124 -0.00113 2.09254 A25 2.06667 0.00073 0.00146 -0.00006 0.00140 2.06807 A26 2.01714 0.00032 -0.00050 0.00056 0.00006 2.01720 A27 2.00686 -0.00030 0.00178 0.00264 0.00441 2.01128 A28 2.02599 -0.00048 -0.00126 -0.00149 -0.00275 2.02324 D1 0.00762 -0.00001 0.00017 -0.00204 -0.00187 0.00575 D2 3.14120 0.00001 -0.00062 0.00048 -0.00014 3.14105 D3 -3.12979 0.00001 0.00103 -0.00236 -0.00132 -3.13111 D4 0.00378 0.00003 0.00024 0.00016 0.00041 0.00419 D5 -0.00105 0.00004 0.00063 0.00122 0.00184 0.00079 D6 -3.12284 0.00011 0.00441 -0.00646 -0.00203 -3.12487 D7 3.13637 0.00002 -0.00023 0.00153 0.00130 3.13766 D8 0.01458 0.00009 0.00355 -0.00615 -0.00258 0.01200 D9 -0.00296 0.00000 -0.00111 0.00211 0.00101 -0.00196 D10 3.13135 0.00002 -0.00034 0.00277 0.00243 3.13378 D11 -3.13654 -0.00002 -0.00031 -0.00041 -0.00072 -3.13726 D12 -0.00223 0.00001 0.00045 0.00025 0.00070 -0.00152 D13 -0.00829 -0.00001 0.00123 -0.00135 -0.00012 -0.00840 D14 3.13125 0.00006 0.00081 0.00193 0.00274 3.13399 D15 3.14057 -0.00004 0.00047 -0.00202 -0.00154 3.13902 D16 -0.00308 0.00003 0.00005 0.00126 0.00131 -0.00177 D17 0.01477 0.00003 -0.00047 0.00054 0.00007 0.01485 D18 -3.10343 -0.00018 0.00224 -0.01512 -0.01286 -3.11630 D19 -3.12477 -0.00004 -0.00004 -0.00273 -0.00277 -3.12754 D20 0.04021 -0.00025 0.00267 -0.01839 -0.01571 0.02450 D21 -0.01010 -0.00004 -0.00046 -0.00047 -0.00093 -0.01104 D22 3.11212 -0.00013 -0.00426 0.00704 0.00280 3.11492 D23 3.10784 0.00017 -0.00318 0.01533 0.01214 3.11998 D24 -0.05312 0.00008 -0.00697 0.02284 0.01588 -0.03724 D25 2.33913 0.00009 -0.08164 -0.01096 -0.09258 2.24655 D26 -2.73923 -0.00029 -0.08536 -0.00935 -0.09472 -2.83395 D27 -0.31157 -0.00039 -0.08505 -0.01567 -0.10071 -0.41228 D28 -0.77874 -0.00012 -0.07883 -0.02687 -0.10569 -0.88443 D29 0.42608 -0.00050 -0.08255 -0.02526 -0.10783 0.31825 D30 2.85375 -0.00060 -0.08224 -0.03158 -0.11382 2.73993 D31 -2.63483 -0.00045 -0.00421 -0.00270 -0.00692 -2.64174 D32 0.03051 -0.00082 -0.00381 -0.00951 -0.01331 0.01719 D33 0.00633 0.00016 -0.00085 0.00268 0.00183 0.00816 D34 2.67166 -0.00020 -0.00045 -0.00412 -0.00457 2.66710 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.197251 0.001800 NO RMS Displacement 0.054684 0.001200 NO Predicted change in Energy=-1.177998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937898 1.162240 0.001585 2 6 0 -1.444689 -0.139359 -0.053446 3 6 0 -0.565775 -1.225081 -0.059992 4 6 0 0.812731 -1.010281 -0.014121 5 6 0 1.324585 0.292274 0.028542 6 6 0 0.439415 1.378073 0.042876 7 6 0 2.801602 0.507392 0.044576 8 6 0 3.467330 1.424573 -0.901444 9 8 0 3.277660 1.795677 0.473735 10 1 0 -1.617278 2.009546 0.016759 11 1 0 -2.517216 -0.306395 -0.085061 12 1 0 -0.953027 -2.239114 -0.095290 13 1 0 1.494930 -1.856653 -0.012143 14 1 0 0.843235 2.383658 0.101294 15 1 0 3.388685 -0.333159 0.419082 16 1 0 4.498860 1.240876 -1.201220 17 1 0 2.852479 1.968052 -1.618391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397865 0.000000 3 C 2.416935 1.396898 0.000000 4 C 2.790125 2.419917 1.395895 0.000000 5 C 2.424128 2.803909 2.425627 1.400165 0.000000 6 C 1.394733 2.421101 2.792383 2.418026 1.400961 7 C 3.796648 4.296380 3.788354 2.502475 1.492686 8 C 4.504477 5.224262 4.898433 3.709818 2.595830 9 O 4.288951 5.130582 4.917504 3.766600 2.504580 10 H 1.086147 2.156968 3.402112 3.876242 3.406424 11 H 2.158389 1.085916 2.157019 3.404267 3.889826 12 H 3.402767 2.156955 1.086035 2.152794 3.407459 13 H 3.877184 3.404726 2.155847 1.087080 2.156051 14 H 2.161998 3.409421 3.877412 3.396037 2.147295 15 H 4.596721 4.860283 4.082009 2.698462 2.191848 16 H 5.568776 6.208720 5.747511 4.479336 3.533863 17 H 4.200073 5.035463 4.930433 3.950281 2.802692 6 7 8 9 10 6 C 0.000000 7 C 2.517542 0.000000 8 C 3.172092 1.476269 0.000000 9 O 2.900977 1.438919 1.436945 0.000000 10 H 2.151610 4.667306 5.199858 4.920873 0.000000 11 H 3.405212 5.382275 6.283114 6.189632 2.486733 12 H 3.878405 4.654041 5.797589 5.873844 4.301732 13 H 3.403027 2.701725 3.930351 4.093130 4.963282 14 H 1.085211 2.712709 2.968366 2.531968 2.490227 15 H 3.430458 1.091534 2.199908 2.132429 5.541642 16 H 4.248022 2.229505 1.089801 2.145835 6.283429 17 H 2.988438 2.213951 1.089690 2.141842 4.759639 11 12 13 14 15 11 H 0.000000 12 H 2.486402 0.000000 13 H 4.301851 2.479048 0.000000 14 H 4.308566 4.963388 4.291597 0.000000 15 H 5.927440 4.769455 2.468461 3.736495 0.000000 16 H 7.270844 6.561744 4.475733 4.045502 2.517032 17 H 6.029745 5.873836 4.364784 2.677144 3.119998 16 17 16 H 0.000000 17 H 1.847536 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657354 1.344034 -0.024905 2 6 0 -2.590441 0.305332 -0.091774 3 6 0 -2.154179 -1.021121 -0.052744 4 6 0 -0.791840 -1.307387 0.050244 5 6 0 0.146776 -0.269857 0.104965 6 6 0 -0.295592 1.059055 0.073448 7 6 0 1.602372 -0.591367 0.182340 8 6 0 2.584845 0.009531 -0.741260 9 8 0 2.488102 0.454035 0.621776 10 1 0 -1.992088 2.377118 -0.045030 11 1 0 -3.650510 0.528227 -0.167832 12 1 0 -2.874324 -1.832854 -0.096948 13 1 0 -0.454779 -2.340217 0.087618 14 1 0 0.436174 1.857533 0.141520 15 1 0 1.838774 -1.576845 0.587795 16 1 0 3.494542 -0.534090 -0.995413 17 1 0 2.229873 0.719527 -1.487802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3416720 1.1179885 0.9459132 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2230203999 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.2121079629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.657354 1.344034 -0.024905 2 C 2 1.9255 1.100 -2.590441 0.305332 -0.091774 3 C 3 1.9255 1.100 -2.154179 -1.021121 -0.052744 4 C 4 1.9255 1.100 -0.791840 -1.307387 0.050244 5 C 5 1.9255 1.100 0.146776 -0.269857 0.104965 6 C 6 1.9255 1.100 -0.295592 1.059055 0.073448 7 C 7 1.9255 1.100 1.602372 -0.591367 0.182340 8 C 8 1.9255 1.100 2.584845 0.009531 -0.741260 9 O 9 1.7500 1.100 2.488102 0.454035 0.621776 10 H 10 1.4430 1.100 -1.992088 2.377118 -0.045030 11 H 11 1.4430 1.100 -3.650510 0.528227 -0.167832 12 H 12 1.4430 1.100 -2.874324 -1.832854 -0.096948 13 H 13 1.4430 1.100 -0.454779 -2.340217 0.087618 14 H 14 1.4430 1.100 0.436174 1.857533 0.141520 15 H 15 1.4430 1.100 1.838774 -1.576845 0.587795 16 H 16 1.4430 1.100 3.494542 -0.534090 -0.995413 17 H 17 1.4430 1.100 2.229873 0.719527 -1.487802 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.67D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.016431 0.000238 -0.001412 Ang= 1.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124042882. Requested convergence on RMS density matrix=1.00D-08 within 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= 6212163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1427. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1430 829. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1427. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1439 1304. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -384.873162232 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0096 D1PCM: C-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110009 0.000095869 -0.000031896 2 6 0.000132308 -0.000123175 0.000003215 3 6 -0.000171477 0.000026311 -0.000064806 4 6 -0.000115639 0.000165038 -0.000024880 5 6 0.000537785 -0.000040598 0.000358336 6 6 -0.000072519 -0.000313885 -0.000288517 7 6 -0.000276286 -0.000849427 0.000077547 8 6 -0.000348680 0.000467974 0.000667520 9 8 0.000215712 0.000116075 -0.000684779 10 1 0.000031618 0.000039932 0.000008800 11 1 -0.000005778 0.000025281 0.000033767 12 1 0.000025633 -0.000024097 0.000019940 13 1 -0.000045574 -0.000037174 -0.000003948 14 1 0.000021298 0.000183079 0.000091751 15 1 -0.000148294 0.000103673 -0.000001305 16 1 -0.000052869 0.000038818 -0.000065490 17 1 0.000162753 0.000126309 -0.000095255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849427 RMS 0.000242560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619205 RMS 0.000147040 Search for a local minimum. Step number 8 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -8.52D-05 DEPred=-1.18D-04 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 1.9795D+00 7.6285D-01 Trust test= 7.23D-01 RLast= 2.54D-01 DXMaxT set to 1.18D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00296 0.01581 0.01978 0.02071 0.02098 Eigenvalues --- 0.02116 0.02158 0.02168 0.02181 0.02209 Eigenvalues --- 0.02480 0.03201 0.05118 0.13054 0.15315 Eigenvalues --- 0.15880 0.16000 0.16002 0.16030 0.16076 Eigenvalues --- 0.16209 0.16562 0.19312 0.22008 0.22041 Eigenvalues --- 0.22828 0.25729 0.31248 0.32408 0.34963 Eigenvalues --- 0.34985 0.35093 0.35169 0.35186 0.35196 Eigenvalues --- 0.35596 0.35765 0.36194 0.39397 0.41685 Eigenvalues --- 0.42087 0.45195 0.46128 0.46225 0.47026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.14949246D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.74152 0.17511 0.08337 Iteration 1 RMS(Cart)= 0.00898214 RMS(Int)= 0.00004188 Iteration 2 RMS(Cart)= 0.00005173 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64158 0.00003 -0.00014 0.00032 0.00018 2.64177 R2 2.63566 -0.00017 -0.00015 -0.00040 -0.00055 2.63512 R3 2.05252 0.00001 0.00002 -0.00002 0.00000 2.05252 R4 2.63976 -0.00012 -0.00009 -0.00030 -0.00039 2.63937 R5 2.05208 0.00000 0.00007 -0.00006 0.00002 2.05210 R6 2.63786 0.00004 -0.00006 0.00025 0.00019 2.63805 R7 2.05231 0.00001 0.00000 0.00001 0.00002 2.05232 R8 2.64593 0.00002 0.00007 -0.00005 0.00002 2.64595 R9 2.05428 0.00000 0.00005 -0.00001 0.00005 2.05433 R10 2.64743 -0.00010 0.00017 -0.00002 0.00015 2.64758 R11 2.82077 -0.00044 -0.00073 -0.00082 -0.00156 2.81921 R12 2.05075 0.00018 0.00035 0.00020 0.00056 2.05131 R13 2.78974 0.00028 0.00176 -0.00034 0.00142 2.79116 R14 2.71916 0.00026 -0.00035 0.00152 0.00117 2.72033 R15 2.06270 -0.00016 -0.00026 -0.00035 -0.00060 2.06210 R16 2.71543 -0.00062 0.00025 -0.00288 -0.00263 2.71280 R17 2.05942 -0.00004 -0.00043 0.00039 -0.00005 2.05938 R18 2.05922 0.00003 -0.00031 0.00035 0.00004 2.05926 A1 2.09818 -0.00001 -0.00024 0.00017 -0.00007 2.09811 A2 2.09458 0.00005 0.00015 0.00029 0.00044 2.09502 A3 2.09042 -0.00004 0.00010 -0.00046 -0.00036 2.09005 A4 2.08954 0.00001 0.00023 -0.00032 -0.00009 2.08945 A5 2.09723 -0.00003 -0.00008 -0.00003 -0.00011 2.09711 A6 2.09641 0.00002 -0.00015 0.00035 0.00020 2.09661 A7 2.09624 -0.00005 -0.00010 -0.00007 -0.00017 2.09607 A8 2.09614 0.00007 -0.00010 0.00056 0.00046 2.09660 A9 2.09079 -0.00001 0.00020 -0.00049 -0.00029 2.09050 A10 2.10037 0.00005 0.00012 0.00051 0.00063 2.10100 A11 2.09438 -0.00008 -0.00010 -0.00073 -0.00082 2.09356 A12 2.08843 0.00003 -0.00002 0.00022 0.00019 2.08863 A13 2.08328 -0.00010 -0.00030 -0.00070 -0.00099 2.08229 A14 2.08993 0.00039 0.00037 0.00104 0.00142 2.09134 A15 2.10993 -0.00030 -0.00013 -0.00035 -0.00047 2.10946 A16 2.09867 0.00009 0.00029 0.00042 0.00071 2.09938 A17 2.10883 -0.00010 0.00004 -0.00137 -0.00133 2.10751 A18 2.07557 0.00001 -0.00036 0.00094 0.00058 2.07616 A19 2.12807 -0.00023 -0.00106 0.00006 -0.00100 2.12707 A20 2.04834 0.00007 0.00091 -0.00204 -0.00113 2.04721 A21 2.00966 0.00003 -0.00008 0.00081 0.00072 2.01039 A22 2.04401 0.00025 0.00042 0.00093 0.00135 2.04535 A23 1.99235 0.00009 0.00031 0.00001 0.00032 1.99267 A24 2.09254 0.00000 0.00031 -0.00103 -0.00072 2.09182 A25 2.06807 0.00025 -0.00008 0.00167 0.00159 2.06966 A26 2.01720 -0.00010 -0.00011 0.00023 0.00012 2.01731 A27 2.01128 0.00005 -0.00080 0.00144 0.00064 2.01191 A28 2.02324 -0.00021 0.00047 -0.00169 -0.00122 2.02201 D1 0.00575 -0.00002 0.00052 -0.00100 -0.00048 0.00527 D2 3.14105 -0.00002 -0.00008 -0.00046 -0.00054 3.14052 D3 -3.13111 0.00000 0.00054 -0.00051 0.00003 -3.13108 D4 0.00419 -0.00001 -0.00006 0.00003 -0.00003 0.00417 D5 0.00079 0.00000 -0.00036 0.00016 -0.00020 0.00059 D6 -3.12487 0.00003 0.00137 0.00083 0.00220 -3.12267 D7 3.13766 -0.00002 -0.00038 -0.00033 -0.00070 3.13696 D8 0.01200 0.00001 0.00135 0.00035 0.00169 0.01370 D9 -0.00196 0.00001 -0.00047 0.00081 0.00034 -0.00162 D10 3.13378 0.00000 -0.00069 0.00046 -0.00023 3.13355 D11 -3.13726 0.00002 0.00013 0.00027 0.00040 -3.13687 D12 -0.00152 0.00000 -0.00010 -0.00008 -0.00017 -0.00170 D13 -0.00840 0.00001 0.00027 0.00022 0.00048 -0.00792 D14 3.13399 0.00001 -0.00055 0.00090 0.00035 3.13434 D15 3.13902 0.00002 0.00049 0.00056 0.00105 3.14007 D16 -0.00177 0.00002 -0.00033 0.00124 0.00091 -0.00086 D17 0.01485 -0.00003 -0.00011 -0.00105 -0.00116 0.01368 D18 -3.11630 0.00006 0.00375 -0.00088 0.00287 -3.11343 D19 -3.12754 -0.00003 0.00071 -0.00174 -0.00103 -3.12857 D20 0.02450 0.00006 0.00457 -0.00157 0.00300 0.02750 D21 -0.01104 0.00003 0.00015 0.00087 0.00102 -0.01002 D22 3.11492 0.00000 -0.00154 0.00019 -0.00135 3.11357 D23 3.11998 -0.00006 -0.00375 0.00070 -0.00305 3.11694 D24 -0.03724 -0.00009 -0.00544 0.00002 -0.00542 -0.04266 D25 2.24655 0.00024 0.00831 0.00776 0.01607 2.26262 D26 -2.83395 -0.00025 0.00815 0.00508 0.01324 -2.82072 D27 -0.41228 0.00004 0.00976 0.00352 0.01327 -0.39901 D28 -0.88443 0.00033 0.01223 0.00794 0.02017 -0.86426 D29 0.31825 -0.00016 0.01207 0.00526 0.01734 0.33559 D30 2.73993 0.00013 0.01368 0.00369 0.01737 2.75730 D31 -2.64174 -0.00004 0.00098 -0.00195 -0.00097 -2.64271 D32 0.01719 0.00000 0.00271 -0.00480 -0.00208 0.01511 D33 0.00816 0.00011 -0.00064 0.00234 0.00170 0.00986 D34 2.66710 0.00015 0.00109 -0.00051 0.00059 2.66768 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.030762 0.001800 NO RMS Displacement 0.008980 0.001200 NO Predicted change in Energy=-7.781817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934931 1.162227 -0.004423 2 6 0 -1.444231 -0.138724 -0.053810 3 6 0 -0.567425 -1.225904 -0.055265 4 6 0 0.811511 -1.013175 -0.009535 5 6 0 1.326307 0.288377 0.028486 6 6 0 0.442496 1.375444 0.036874 7 6 0 2.802706 0.502274 0.040739 8 6 0 3.463827 1.432264 -0.897142 9 8 0 3.280033 1.786772 0.481756 10 1 0 -1.612322 2.011182 0.006829 11 1 0 -2.517095 -0.303731 -0.084933 12 1 0 -0.956056 -2.239568 -0.085936 13 1 0 1.491634 -1.861233 -0.003943 14 1 0 0.847018 2.381195 0.092995 15 1 0 3.391238 -0.341844 0.403844 16 1 0 4.494072 1.252433 -1.203514 17 1 0 2.846848 1.984331 -1.605683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397962 0.000000 3 C 2.416777 1.396694 0.000000 4 C 2.789706 2.419711 1.395997 0.000000 5 C 2.424437 2.804473 2.426165 1.400177 0.000000 6 C 1.394444 2.420882 2.792032 2.417401 1.401038 7 C 3.795722 4.296079 3.788614 2.502792 1.491864 8 C 4.496548 5.221901 4.901592 3.715212 2.595045 9 O 4.288631 5.129624 4.916049 3.764927 2.503536 10 H 1.086144 2.157319 3.402115 3.875818 3.406474 11 H 2.158415 1.085924 2.156965 3.404205 3.890397 12 H 3.402836 2.157057 1.086043 2.152713 3.407752 13 H 3.876793 3.404237 2.155458 1.087107 2.156202 14 H 2.161184 3.409013 3.877344 3.396104 2.147969 15 H 4.598331 4.861324 4.082077 2.697510 2.191350 16 H 5.560579 6.206496 5.751468 4.485513 3.532983 17 H 4.188286 5.032796 4.936260 3.959208 2.803358 6 7 8 9 10 6 C 0.000000 7 C 2.516552 0.000000 8 C 3.162919 1.477018 0.000000 9 O 2.901505 1.439539 1.435554 0.000000 10 H 2.151125 4.665878 5.188410 4.920473 0.000000 11 H 3.404944 5.381981 6.280508 6.188541 2.487138 12 H 3.878059 4.654249 5.803083 5.871809 4.302111 13 H 3.402710 2.703160 3.941380 4.091726 4.962888 14 H 1.085506 2.712525 2.954409 2.534569 2.488511 15 H 3.432030 1.091215 2.201202 2.132943 5.543461 16 H 4.238982 2.229714 1.089775 2.144655 6.271258 17 H 2.974835 2.215659 1.089712 2.141046 4.741846 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.301427 2.478114 0.000000 14 H 4.307870 4.963320 4.292217 0.000000 15 H 5.928638 4.768669 2.466440 3.739603 0.000000 16 H 7.268379 6.568634 4.488711 4.031879 2.518246 17 H 6.026590 5.883284 4.380701 2.653739 3.121802 16 17 16 H 0.000000 17 H 1.846825 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653671 1.345319 -0.022708 2 6 0 -2.589590 0.309021 -0.089325 3 6 0 -2.156572 -1.018360 -0.053140 4 6 0 -0.794622 -1.307907 0.047178 5 6 0 0.147059 -0.273183 0.102656 6 6 0 -0.292795 1.056691 0.073118 7 6 0 1.601688 -0.596762 0.173418 8 6 0 2.583760 0.022689 -0.739489 9 8 0 2.487593 0.441928 0.630111 10 1 0 -1.985366 2.379422 -0.040566 11 1 0 -3.649222 0.534844 -0.162925 12 1 0 -2.878439 -1.828595 -0.096915 13 1 0 -0.460671 -2.341864 0.081972 14 1 0 0.440176 1.854310 0.142977 15 1 0 1.838422 -1.588676 0.561767 16 1 0 3.493455 -0.515919 -1.003999 17 1 0 2.229362 0.746007 -1.473441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3429223 1.1184057 0.9463477 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2776737298 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.2667543990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.653671 1.345319 -0.022708 2 C 2 1.9255 1.100 -2.589590 0.309021 -0.089325 3 C 3 1.9255 1.100 -2.156572 -1.018360 -0.053140 4 C 4 1.9255 1.100 -0.794622 -1.307907 0.047178 5 C 5 1.9255 1.100 0.147059 -0.273183 0.102656 6 C 6 1.9255 1.100 -0.292795 1.056691 0.073118 7 C 7 1.9255 1.100 1.601688 -0.596762 0.173418 8 C 8 1.9255 1.100 2.583760 0.022689 -0.739489 9 O 9 1.7500 1.100 2.487593 0.441928 0.630111 10 H 10 1.4430 1.100 -1.985366 2.379422 -0.040566 11 H 11 1.4430 1.100 -3.649222 0.534844 -0.162925 12 H 12 1.4430 1.100 -2.878439 -1.828595 -0.096915 13 H 13 1.4430 1.100 -0.460671 -2.341864 0.081972 14 H 14 1.4430 1.100 0.440176 1.854310 0.142977 15 H 15 1.4430 1.100 1.838422 -1.588676 0.561767 16 H 16 1.4430 1.100 3.493455 -0.515919 -1.003999 17 H 17 1.4430 1.100 2.229362 0.746007 -1.473441 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.67D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002794 -0.000014 0.000438 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124036790. Requested convergence on RMS density matrix=1.00D-08 within 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= 6194907. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1431. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 873 491. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1431. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1425 1297. Error on total polarization charges = 0.00620 SCF Done: E(RB3LYP) = -384.873172596 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0096 D1PCM: C-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029433 0.000021621 0.000027487 2 6 0.000008187 -0.000050152 -0.000026147 3 6 -0.000071192 0.000038152 0.000005299 4 6 0.000035722 0.000047362 0.000001186 5 6 0.000012237 -0.000151282 0.000010220 6 6 0.000005626 0.000049710 -0.000029228 7 6 -0.000085024 -0.000221013 -0.000177561 8 6 -0.000174865 0.000002910 0.000459517 9 8 0.000168289 0.000191322 -0.000115163 10 1 -0.000004136 0.000005601 -0.000000651 11 1 -0.000002073 0.000014758 0.000015553 12 1 0.000005486 0.000000467 -0.000001895 13 1 -0.000001074 0.000005322 -0.000005544 14 1 0.000019361 -0.000000306 0.000007886 15 1 0.000008455 0.000017914 -0.000002384 16 1 0.000027859 0.000014388 -0.000081630 17 1 0.000017710 0.000013226 -0.000086943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459517 RMS 0.000095650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272610 RMS 0.000051535 Search for a local minimum. Step number 9 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.04D-05 DEPred=-7.78D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 1.9795D+00 1.2481D-01 Trust test= 1.33D+00 RLast= 4.16D-02 DXMaxT set to 1.18D+00 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01591 0.01956 0.02071 0.02101 Eigenvalues --- 0.02115 0.02158 0.02167 0.02189 0.02217 Eigenvalues --- 0.02481 0.03082 0.05084 0.12728 0.15418 Eigenvalues --- 0.15829 0.16000 0.16008 0.16034 0.16078 Eigenvalues --- 0.16107 0.16667 0.19000 0.22020 0.22039 Eigenvalues --- 0.23032 0.25491 0.30128 0.32176 0.34814 Eigenvalues --- 0.35007 0.35088 0.35168 0.35187 0.35198 Eigenvalues --- 0.35571 0.35733 0.36137 0.39880 0.41784 Eigenvalues --- 0.42093 0.45257 0.46209 0.46239 0.46940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.85563261D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36995 -0.31311 -0.01621 -0.04063 Iteration 1 RMS(Cart)= 0.00430233 RMS(Int)= 0.00000974 Iteration 2 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64177 0.00002 0.00013 0.00000 0.00012 2.64189 R2 2.63512 -0.00001 -0.00014 0.00001 -0.00013 2.63499 R3 2.05252 0.00001 -0.00001 0.00002 0.00002 2.05253 R4 2.63937 -0.00003 -0.00010 -0.00004 -0.00014 2.63923 R5 2.05210 0.00000 -0.00002 0.00001 -0.00001 2.05209 R6 2.63805 0.00004 0.00009 0.00008 0.00016 2.63822 R7 2.05232 0.00000 0.00000 -0.00001 -0.00001 2.05232 R8 2.64595 -0.00006 -0.00002 -0.00017 -0.00020 2.64576 R9 2.05433 0.00000 0.00000 0.00000 -0.00001 2.05433 R10 2.64758 0.00002 -0.00004 0.00021 0.00017 2.64774 R11 2.81921 -0.00004 -0.00037 0.00013 -0.00024 2.81897 R12 2.05131 0.00001 0.00004 0.00001 0.00005 2.05136 R13 2.79116 -0.00013 -0.00022 -0.00013 -0.00035 2.79081 R14 2.72033 0.00027 0.00054 0.00078 0.00132 2.72165 R15 2.06210 -0.00001 -0.00010 -0.00002 -0.00012 2.06198 R16 2.71280 -0.00017 -0.00095 -0.00025 -0.00121 2.71159 R17 2.05938 0.00005 0.00014 0.00008 0.00022 2.05960 R18 2.05926 0.00005 0.00014 0.00007 0.00021 2.05947 A1 2.09811 0.00000 0.00008 -0.00009 -0.00001 2.09810 A2 2.09502 0.00000 0.00007 -0.00007 0.00001 2.09502 A3 2.09005 0.00001 -0.00015 0.00016 0.00000 2.09006 A4 2.08945 0.00000 -0.00011 0.00006 -0.00005 2.08939 A5 2.09711 -0.00001 0.00000 -0.00008 -0.00008 2.09703 A6 2.09661 0.00001 0.00011 0.00002 0.00013 2.09674 A7 2.09607 0.00000 -0.00002 0.00005 0.00004 2.09611 A8 2.09660 0.00001 0.00018 -0.00003 0.00015 2.09675 A9 2.09050 -0.00001 -0.00016 -0.00003 -0.00019 2.09031 A10 2.10100 -0.00001 0.00013 -0.00009 0.00004 2.10104 A11 2.09356 0.00001 -0.00022 0.00017 -0.00004 2.09351 A12 2.08863 0.00000 0.00008 -0.00008 0.00001 2.08863 A13 2.08229 0.00002 -0.00016 0.00007 -0.00009 2.08220 A14 2.09134 0.00010 0.00033 0.00024 0.00057 2.09191 A15 2.10946 -0.00013 -0.00018 -0.00031 -0.00049 2.10897 A16 2.09938 -0.00001 0.00008 -0.00001 0.00007 2.09945 A17 2.10751 0.00002 -0.00029 0.00010 -0.00020 2.10731 A18 2.07616 -0.00001 0.00021 -0.00009 0.00012 2.07628 A19 2.12707 -0.00007 -0.00007 -0.00017 -0.00025 2.12682 A20 2.04721 0.00006 -0.00052 0.00022 -0.00030 2.04691 A21 2.01039 0.00003 0.00023 0.00018 0.00041 2.01079 A22 2.04535 0.00004 0.00033 0.00007 0.00040 2.04575 A23 1.99267 -0.00002 0.00001 -0.00028 -0.00027 1.99240 A24 2.09182 0.00006 -0.00034 0.00045 0.00011 2.09193 A25 2.06966 0.00002 0.00053 -0.00039 0.00014 2.06981 A26 2.01731 -0.00006 0.00009 0.00011 0.00020 2.01751 A27 2.01191 0.00002 0.00032 0.00056 0.00088 2.01280 A28 2.02201 -0.00009 -0.00049 -0.00051 -0.00100 2.02101 D1 0.00527 0.00000 -0.00030 0.00052 0.00022 0.00549 D2 3.14052 0.00000 -0.00015 -0.00003 -0.00018 3.14034 D3 -3.13108 0.00000 -0.00016 0.00009 -0.00007 -3.13115 D4 0.00417 -0.00001 -0.00001 -0.00046 -0.00047 0.00370 D5 0.00059 0.00000 -0.00003 0.00000 -0.00002 0.00057 D6 -3.12267 0.00000 0.00029 -0.00003 0.00026 -3.12241 D7 3.13696 0.00000 -0.00017 0.00043 0.00026 3.13722 D8 0.01370 0.00000 0.00015 0.00040 0.00055 0.01424 D9 -0.00162 0.00000 0.00029 -0.00062 -0.00034 -0.00196 D10 3.13355 0.00000 0.00009 -0.00031 -0.00022 3.13333 D11 -3.13687 0.00000 0.00013 -0.00007 0.00006 -3.13680 D12 -0.00170 0.00000 -0.00007 0.00024 0.00018 -0.00152 D13 -0.00792 0.00000 0.00006 0.00020 0.00026 -0.00766 D14 3.13434 0.00000 0.00021 0.00007 0.00028 3.13462 D15 3.14007 0.00000 0.00026 -0.00011 0.00014 3.14021 D16 -0.00086 0.00000 0.00041 -0.00024 0.00017 -0.00069 D17 0.01368 0.00000 -0.00038 0.00032 -0.00006 0.01362 D18 -3.11343 0.00001 0.00012 0.00028 0.00040 -3.11302 D19 -3.12857 0.00000 -0.00053 0.00045 -0.00009 -3.12866 D20 0.02750 0.00001 -0.00003 0.00041 0.00038 0.02788 D21 -0.01002 0.00000 0.00037 -0.00042 -0.00006 -0.01008 D22 3.11357 0.00000 0.00006 -0.00039 -0.00034 3.11323 D23 3.11694 -0.00001 -0.00014 -0.00038 -0.00052 3.11642 D24 -0.04266 -0.00001 -0.00045 -0.00035 -0.00080 -0.04345 D25 2.26262 0.00006 0.00830 0.00028 0.00857 2.27119 D26 -2.82072 -0.00005 0.00747 0.00004 0.00752 -2.81320 D27 -0.39901 0.00002 0.00712 0.00009 0.00721 -0.39180 D28 -0.86426 0.00007 0.00881 0.00023 0.00904 -0.85522 D29 0.33559 -0.00004 0.00798 0.00000 0.00798 0.34357 D30 2.75730 0.00003 0.00763 0.00004 0.00767 2.76497 D31 -2.64271 0.00003 -0.00036 0.00034 -0.00001 -2.64272 D32 0.01511 -0.00004 -0.00117 -0.00080 -0.00198 0.01313 D33 0.00986 0.00006 0.00081 0.00056 0.00138 0.01124 D34 2.66768 0.00000 0.00000 -0.00059 -0.00059 2.66710 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.014382 0.001800 NO RMS Displacement 0.004302 0.001200 NO Predicted change in Energy=-9.280701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933720 1.162241 -0.007013 2 6 0 -1.444154 -0.138434 -0.053737 3 6 0 -0.568269 -1.226265 -0.052800 4 6 0 0.810937 -1.014579 -0.007750 5 6 0 1.326835 0.286502 0.027503 6 6 0 0.443826 1.374348 0.033739 7 6 0 2.803175 0.499973 0.038553 8 6 0 3.462449 1.435929 -0.894387 9 8 0 3.281346 1.782652 0.486178 10 1 0 -1.610383 2.011811 0.002311 11 1 0 -2.517174 -0.302505 -0.084272 12 1 0 -0.957565 -2.239737 -0.081181 13 1 0 1.490315 -1.863219 -0.000562 14 1 0 0.849021 2.379959 0.088042 15 1 0 3.392413 -0.345885 0.396234 16 1 0 4.492195 1.258138 -1.204028 17 1 0 2.844382 1.991392 -1.599492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398028 0.000000 3 C 2.416735 1.396621 0.000000 4 C 2.789691 2.419748 1.396084 0.000000 5 C 2.424504 2.804559 2.426177 1.400074 0.000000 6 C 1.394375 2.420874 2.791955 2.417326 1.401126 7 C 3.795399 4.296031 3.788783 2.503003 1.491734 8 C 4.493177 5.221118 4.903289 3.717746 2.594593 9 O 4.288931 5.129565 4.915651 3.764491 2.503790 10 H 1.086153 2.157389 3.402083 3.875813 3.406549 11 H 2.158420 1.085920 2.156977 3.404295 3.890479 12 H 3.402869 2.157080 1.086039 2.152673 3.407665 13 H 3.876776 3.404235 2.155506 1.087104 2.156111 14 H 2.161027 3.408967 3.877292 3.396103 2.148147 15 H 4.599182 4.861881 4.082120 2.697105 2.191458 16 H 5.557211 6.205951 5.753771 4.488651 3.532740 17 H 4.183006 5.031607 4.938802 3.962879 2.802983 6 7 8 9 10 6 C 0.000000 7 C 2.516165 0.000000 8 C 3.158687 1.476833 0.000000 9 O 2.902230 1.440237 1.434914 0.000000 10 H 2.151074 4.665454 5.183564 4.920940 0.000000 11 H 3.404891 5.381929 6.279676 6.188387 2.487132 12 H 3.877977 4.654407 5.805890 5.871105 4.302185 13 H 3.402669 2.703666 3.946216 4.091099 4.962881 14 H 1.085534 2.712105 2.947264 2.536039 2.488282 15 H 3.432896 1.091152 2.201243 2.133330 5.544535 16 H 4.234958 2.229711 1.089891 2.144311 6.266157 17 H 2.968309 2.215677 1.089825 2.141152 4.734038 11 12 13 14 15 11 H 0.000000 12 H 2.487017 0.000000 13 H 4.301488 2.477979 0.000000 14 H 4.307734 4.963262 4.292280 0.000000 15 H 5.929248 4.768324 2.465305 3.740862 0.000000 16 H 7.267786 6.572351 4.494718 4.025002 2.518580 17 H 6.025292 5.887489 4.387267 2.642011 3.121878 16 17 16 H 0.000000 17 H 1.846440 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652141 1.345932 -0.021615 2 6 0 -2.589330 0.310671 -0.087881 3 6 0 -2.157719 -1.017122 -0.052837 4 6 0 -0.795879 -1.308248 0.045589 5 6 0 0.146974 -0.274706 0.100604 6 6 0 -0.291547 1.055730 0.072451 7 6 0 1.601406 -0.599120 0.168819 8 6 0 2.583475 0.028750 -0.738020 9 8 0 2.487568 0.436351 0.634438 10 1 0 -1.982687 2.380426 -0.038651 11 1 0 -3.648782 0.537808 -0.159947 12 1 0 -2.880384 -1.826667 -0.096124 13 1 0 -0.463064 -2.342607 0.079229 14 1 0 0.442239 1.852643 0.142258 15 1 0 1.838339 -1.594001 0.549195 16 1 0 3.493352 -0.507317 -1.007499 17 1 0 2.229008 0.757583 -1.466630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3435651 1.1184886 0.9464401 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2906804066 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.2797570487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.652141 1.345932 -0.021615 2 C 2 1.9255 1.100 -2.589330 0.310671 -0.087881 3 C 3 1.9255 1.100 -2.157719 -1.017122 -0.052837 4 C 4 1.9255 1.100 -0.795879 -1.308248 0.045589 5 C 5 1.9255 1.100 0.146974 -0.274706 0.100604 6 C 6 1.9255 1.100 -0.291547 1.055730 0.072451 7 C 7 1.9255 1.100 1.601406 -0.599120 0.168819 8 C 8 1.9255 1.100 2.583475 0.028750 -0.738020 9 O 9 1.7500 1.100 2.487568 0.436351 0.634438 10 H 10 1.4430 1.100 -1.982687 2.380426 -0.038651 11 H 11 1.4430 1.100 -3.648782 0.537808 -0.159947 12 H 12 1.4430 1.100 -2.880384 -1.826667 -0.096124 13 H 13 1.4430 1.100 -0.463064 -2.342607 0.079229 14 H 14 1.4430 1.100 0.442239 1.852643 0.142258 15 H 15 1.4430 1.100 1.838339 -1.594001 0.549195 16 H 16 1.4430 1.100 3.493352 -0.507317 -1.007499 17 H 17 1.4430 1.100 2.229008 0.757583 -1.466630 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.67D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001272 -0.000007 0.000193 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=124042880. Requested convergence on RMS density matrix=1.00D-08 within 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= 6212163. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1439. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1104 511. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1439. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1423 1324. Error on total polarization charges = 0.00620 SCF Done: E(RB3LYP) = -384.873174196 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0096 D1PCM: C-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019952 0.000016796 0.000006991 2 6 0.000010294 -0.000019571 0.000011706 3 6 -0.000024618 0.000015476 -0.000006627 4 6 0.000024907 0.000005644 -0.000005571 5 6 -0.000020946 -0.000044944 0.000000360 6 6 -0.000019520 0.000048319 0.000003978 7 6 -0.000035176 -0.000093660 -0.000065284 8 6 0.000030394 -0.000048277 0.000074441 9 8 0.000011343 0.000095090 0.000025037 10 1 -0.000001767 -0.000001788 0.000009432 11 1 -0.000001645 0.000004766 0.000004135 12 1 -0.000008461 0.000004529 -0.000004664 13 1 -0.000000635 0.000005193 -0.000003714 14 1 0.000008947 -0.000010554 0.000010249 15 1 0.000011656 0.000008375 -0.000002755 16 1 -0.000008817 0.000000070 -0.000045829 17 1 0.000004091 0.000014536 -0.000011885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095090 RMS 0.000029484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095887 RMS 0.000015418 Search for a local minimum. Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.60D-06 DEPred=-9.28D-07 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 1.9795D+00 6.0119D-02 Trust test= 1.72D+00 RLast= 2.00D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00278 0.01595 0.01965 0.02071 0.02099 Eigenvalues --- 0.02120 0.02158 0.02164 0.02190 0.02220 Eigenvalues --- 0.02431 0.03085 0.05007 0.12363 0.15261 Eigenvalues --- 0.15648 0.16001 0.16007 0.16019 0.16039 Eigenvalues --- 0.16103 0.16648 0.19662 0.22037 0.22039 Eigenvalues --- 0.22800 0.25255 0.28823 0.31583 0.34727 Eigenvalues --- 0.34987 0.35095 0.35171 0.35188 0.35202 Eigenvalues --- 0.35492 0.35707 0.35889 0.39397 0.41791 Eigenvalues --- 0.42317 0.45294 0.46185 0.46264 0.46915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.09178342D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12255 -0.14868 0.03643 -0.01227 0.00197 Iteration 1 RMS(Cart)= 0.00054337 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64189 0.00001 0.00001 0.00003 0.00004 2.64193 R2 2.63499 -0.00001 0.00000 -0.00001 -0.00001 2.63497 R3 2.05253 0.00000 0.00000 -0.00001 0.00000 2.05253 R4 2.63923 -0.00002 -0.00001 -0.00003 -0.00004 2.63919 R5 2.05209 0.00000 0.00000 0.00000 0.00000 2.05209 R6 2.63822 0.00001 0.00002 0.00001 0.00003 2.63824 R7 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R8 2.64576 -0.00002 -0.00002 -0.00004 -0.00006 2.64570 R9 2.05433 0.00000 0.00000 -0.00001 -0.00001 2.05432 R10 2.64774 0.00003 0.00002 0.00004 0.00006 2.64780 R11 2.81897 0.00001 0.00003 0.00000 0.00003 2.81900 R12 2.05136 -0.00001 0.00000 -0.00003 -0.00003 2.05133 R13 2.79081 -0.00003 -0.00007 -0.00004 -0.00010 2.79071 R14 2.72165 0.00010 0.00014 0.00021 0.00035 2.72200 R15 2.06198 0.00000 -0.00001 -0.00001 -0.00001 2.06197 R16 2.71159 0.00001 -0.00011 0.00003 -0.00008 2.71151 R17 2.05960 0.00000 0.00003 0.00000 0.00003 2.05962 R18 2.05947 0.00001 0.00002 0.00003 0.00006 2.05953 A1 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A2 2.09502 -0.00001 0.00000 -0.00005 -0.00006 2.09496 A3 2.09006 0.00001 0.00001 0.00005 0.00005 2.09011 A4 2.08939 0.00001 -0.00001 0.00004 0.00004 2.08943 A5 2.09703 0.00000 -0.00001 0.00000 -0.00001 2.09702 A6 2.09674 -0.00001 0.00002 -0.00004 -0.00002 2.09672 A7 2.09611 0.00000 0.00001 -0.00001 0.00000 2.09610 A8 2.09675 0.00000 0.00001 -0.00003 -0.00001 2.09673 A9 2.09031 0.00000 -0.00002 0.00004 0.00002 2.09033 A10 2.10104 -0.00001 0.00000 -0.00005 -0.00005 2.10099 A11 2.09351 0.00001 0.00000 0.00006 0.00007 2.09358 A12 2.08863 0.00000 -0.00001 -0.00001 -0.00002 2.08861 A13 2.08220 0.00002 -0.00001 0.00010 0.00009 2.08230 A14 2.09191 -0.00001 0.00004 -0.00006 -0.00002 2.09189 A15 2.10897 -0.00001 -0.00004 -0.00004 -0.00008 2.10890 A16 2.09945 -0.00002 0.00001 -0.00008 -0.00008 2.09937 A17 2.10731 0.00002 -0.00004 0.00015 0.00011 2.10742 A18 2.07628 0.00000 0.00003 -0.00007 -0.00004 2.07624 A19 2.12682 0.00003 0.00002 0.00006 0.00008 2.12691 A20 2.04691 -0.00001 -0.00007 -0.00003 -0.00009 2.04682 A21 2.01079 0.00001 0.00005 0.00006 0.00011 2.01090 A22 2.04575 -0.00003 0.00001 -0.00004 -0.00003 2.04572 A23 1.99240 0.00001 -0.00004 -0.00010 -0.00015 1.99225 A24 2.09193 0.00002 0.00002 0.00006 0.00008 2.09201 A25 2.06981 0.00001 0.00000 0.00011 0.00010 2.06991 A26 2.01751 0.00002 0.00002 0.00031 0.00033 2.01784 A27 2.01280 -0.00003 0.00015 -0.00026 -0.00012 2.01268 A28 2.02101 -0.00003 -0.00012 -0.00017 -0.00029 2.02072 D1 0.00549 0.00000 0.00002 -0.00008 -0.00006 0.00544 D2 3.14034 0.00000 -0.00001 0.00004 0.00003 3.14036 D3 -3.13115 0.00000 -0.00002 -0.00004 -0.00005 -3.13120 D4 0.00370 0.00000 -0.00005 0.00008 0.00003 0.00373 D5 0.00057 0.00000 0.00002 -0.00007 -0.00005 0.00052 D6 -3.12241 0.00000 -0.00003 0.00007 0.00005 -3.12237 D7 3.13722 0.00000 0.00006 -0.00011 -0.00005 3.13718 D8 0.01424 0.00000 0.00001 0.00003 0.00004 0.01429 D9 -0.00196 0.00000 -0.00004 0.00018 0.00013 -0.00182 D10 3.13333 0.00000 0.00000 0.00006 0.00007 3.13340 D11 -3.13680 0.00000 -0.00001 0.00007 0.00005 -3.13675 D12 -0.00152 0.00000 0.00004 -0.00005 -0.00001 -0.00153 D13 -0.00766 0.00000 0.00002 -0.00013 -0.00011 -0.00778 D14 3.13462 0.00000 0.00006 -0.00017 -0.00012 3.13450 D15 3.14021 0.00000 -0.00002 -0.00002 -0.00004 3.14017 D16 -0.00069 0.00000 0.00001 -0.00006 -0.00005 -0.00074 D17 0.01362 0.00000 0.00002 -0.00001 0.00001 0.01363 D18 -3.11302 0.00000 -0.00015 0.00014 0.00000 -3.11303 D19 -3.12866 0.00000 -0.00001 0.00003 0.00002 -3.12864 D20 0.02788 0.00000 -0.00018 0.00018 0.00000 0.02788 D21 -0.01008 0.00000 -0.00005 0.00011 0.00007 -0.01001 D22 3.11323 0.00000 0.00000 -0.00002 -0.00002 3.11321 D23 3.11642 0.00000 0.00013 -0.00004 0.00008 3.11651 D24 -0.04345 0.00000 0.00018 -0.00018 -0.00001 -0.04346 D25 2.27119 0.00000 -0.00069 -0.00018 -0.00087 2.27032 D26 -2.81320 -0.00001 -0.00079 -0.00020 -0.00098 -2.81418 D27 -0.39180 0.00000 -0.00089 -0.00033 -0.00122 -0.39302 D28 -0.85522 0.00000 -0.00086 -0.00002 -0.00088 -0.85611 D29 0.34357 -0.00001 -0.00096 -0.00004 -0.00100 0.34258 D30 2.76497 -0.00001 -0.00106 -0.00017 -0.00123 2.76374 D31 -2.64272 0.00001 -0.00007 0.00032 0.00026 -2.64247 D32 0.01313 -0.00001 -0.00034 0.00027 -0.00008 0.01306 D33 0.01124 0.00002 0.00014 0.00051 0.00065 0.01189 D34 2.66710 0.00000 -0.00014 0.00045 0.00032 2.66741 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002137 0.001800 NO RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-5.706334D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933792 1.162258 -0.006691 2 6 0 -1.444140 -0.138461 -0.053722 3 6 0 -0.568225 -1.226240 -0.053148 4 6 0 0.810985 -1.014507 -0.007991 5 6 0 1.326755 0.286581 0.027595 6 6 0 0.443731 1.374456 0.034072 7 6 0 2.803096 0.500155 0.038759 8 6 0 3.462551 1.435514 -0.894565 9 8 0 3.281039 1.783397 0.485611 10 1 0 -1.610563 2.011737 0.002860 11 1 0 -2.517150 -0.302588 -0.084289 12 1 0 -0.957496 -2.239713 -0.081831 13 1 0 1.490451 -1.863071 -0.000973 14 1 0 0.848960 2.380021 0.088653 15 1 0 3.392401 -0.345256 0.397365 16 1 0 4.492302 1.257480 -1.204103 17 1 0 2.844724 1.990556 -1.600259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398047 0.000000 3 C 2.416758 1.396599 0.000000 4 C 2.789723 2.419739 1.396099 0.000000 5 C 2.424471 2.804484 2.426128 1.400042 0.000000 6 C 1.394367 2.420884 2.792003 2.417393 1.401158 7 C 3.795362 4.295974 3.788758 2.502976 1.491750 8 C 4.493420 5.221114 4.903068 3.717448 2.594620 9 O 4.288703 5.129496 4.915792 3.764715 2.503889 10 H 1.086151 2.157371 3.402073 3.875844 3.406554 11 H 2.158429 1.085921 2.156945 3.404282 3.890405 12 H 3.402883 2.157052 1.086040 2.152698 3.407630 13 H 3.876803 3.404245 2.155557 1.087099 2.156065 14 H 2.161074 3.409007 3.877324 3.396117 2.148140 15 H 4.599109 4.861930 4.082359 2.697391 2.191539 16 H 5.557459 6.205914 5.753477 4.488285 3.532762 17 H 4.183625 5.031783 4.938578 3.962551 2.803153 6 7 8 9 10 6 C 0.000000 7 C 2.516152 0.000000 8 C 3.159014 1.476778 0.000000 9 O 2.901971 1.440422 1.434871 0.000000 10 H 2.151099 4.665463 5.184003 4.920666 0.000000 11 H 3.404894 5.381873 6.279680 6.188305 2.487086 12 H 3.878026 4.654403 5.805571 5.871336 4.302150 13 H 3.402709 2.703599 3.945675 4.091418 4.962906 14 H 1.085519 2.712017 2.947825 2.535458 2.488422 15 H 3.432789 1.091145 2.201170 2.133390 5.544429 16 H 4.235290 2.229724 1.089906 2.144500 6.266627 17 H 2.969071 2.215718 1.089855 2.141060 4.734978 11 12 13 14 15 11 H 0.000000 12 H 2.486962 0.000000 13 H 4.301502 2.478073 0.000000 14 H 4.307783 4.963295 4.292246 0.000000 15 H 5.929301 4.768669 2.465735 3.740526 0.000000 16 H 7.267752 6.571922 4.494048 4.025575 2.518580 17 H 6.025477 5.887077 4.386594 2.643327 3.121933 16 17 16 H 0.000000 17 H 1.846307 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652170 1.345920 -0.021759 2 6 0 -2.589307 0.310585 -0.088020 3 6 0 -2.157672 -1.017175 -0.052880 4 6 0 -0.795827 -1.308259 0.045802 5 6 0 0.146921 -0.274666 0.100838 6 6 0 -0.291576 1.055807 0.072466 7 6 0 1.601375 -0.598997 0.169331 8 6 0 2.583466 0.027917 -0.738056 9 8 0 2.487561 0.437201 0.633857 10 1 0 -1.982830 2.380373 -0.038928 11 1 0 -3.648761 0.537670 -0.160233 12 1 0 -2.880323 -1.826730 -0.096226 13 1 0 -0.462923 -2.342578 0.079631 14 1 0 0.442232 1.852674 0.142315 15 1 0 1.838456 -1.593352 0.550972 16 1 0 3.493254 -0.508489 -1.007219 17 1 0 2.229142 0.756031 -1.467501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3433877 1.1185114 0.9464354 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2886639587 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.2777407184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.652170 1.345920 -0.021759 2 C 2 1.9255 1.100 -2.589307 0.310585 -0.088020 3 C 3 1.9255 1.100 -2.157672 -1.017175 -0.052880 4 C 4 1.9255 1.100 -0.795827 -1.308259 0.045802 5 C 5 1.9255 1.100 0.146921 -0.274666 0.100838 6 C 6 1.9255 1.100 -0.291576 1.055807 0.072466 7 C 7 1.9255 1.100 1.601375 -0.598997 0.169331 8 C 8 1.9255 1.100 2.583466 0.027917 -0.738056 9 O 9 1.7500 1.100 2.487561 0.437201 0.633857 10 H 10 1.4430 1.100 -1.982830 2.380373 -0.038928 11 H 11 1.4430 1.100 -3.648761 0.537670 -0.160233 12 H 12 1.4430 1.100 -2.880323 -1.826730 -0.096226 13 H 13 1.4430 1.100 -0.462923 -2.342578 0.079631 14 H 14 1.4430 1.100 0.442232 1.852674 0.142315 15 H 15 1.4430 1.100 1.838456 -1.593352 0.550972 16 H 16 1.4430 1.100 3.493254 -0.508489 -1.007219 17 H 17 1.4430 1.100 2.229142 0.756031 -1.467501 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.67D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 0.000000 -0.000006 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=124042880. Requested convergence on RMS density matrix=1.00D-08 within 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= 6212163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 856 504. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1439 1304. Error on total polarization charges = 0.00620 SCF Done: E(RB3LYP) = -384.873174204 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0096 D1PCM: C-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010446 0.000006818 0.000006582 2 6 0.000003966 -0.000001907 0.000001911 3 6 -0.000009554 0.000003431 0.000002308 4 6 0.000005513 0.000000255 -0.000006566 5 6 0.000004312 -0.000001725 -0.000002116 6 6 -0.000014913 0.000008408 0.000005930 7 6 -0.000035792 -0.000028535 -0.000013618 8 6 0.000016526 -0.000007017 0.000004896 9 8 0.000017858 0.000012352 0.000014631 10 1 0.000001061 0.000002547 0.000010493 11 1 -0.000001723 0.000006195 0.000004657 12 1 -0.000006582 0.000003983 -0.000003536 13 1 -0.000003379 -0.000000525 -0.000005982 14 1 0.000008153 -0.000003436 0.000006166 15 1 0.000006530 0.000002643 -0.000008687 16 1 -0.000001671 0.000003197 -0.000013818 17 1 -0.000000749 -0.000006685 -0.000003250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035792 RMS 0.000009774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022797 RMS 0.000004802 Search for a local minimum. Step number 11 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -8.32D-09 DEPred=-5.71D-08 R= 1.46D-01 Trust test= 1.46D-01 RLast= 2.76D-03 DXMaxT set to 1.18D+00 ITU= 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00271 0.01600 0.01969 0.02071 0.02099 Eigenvalues --- 0.02123 0.02157 0.02171 0.02193 0.02226 Eigenvalues --- 0.02374 0.03066 0.04886 0.12136 0.13526 Eigenvalues --- 0.15677 0.15992 0.16006 0.16012 0.16040 Eigenvalues --- 0.16114 0.16987 0.20833 0.22004 0.22042 Eigenvalues --- 0.22732 0.26213 0.27292 0.31792 0.34796 Eigenvalues --- 0.34984 0.35112 0.35181 0.35188 0.35211 Eigenvalues --- 0.35539 0.35751 0.36048 0.37745 0.41863 Eigenvalues --- 0.42194 0.45013 0.46186 0.46264 0.46883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11681 -0.07932 -0.05605 0.01959 -0.00102 Iteration 1 RMS(Cart)= 0.00017586 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64193 0.00000 0.00001 0.00001 0.00001 2.64194 R2 2.63497 -0.00001 0.00000 -0.00002 -0.00002 2.63496 R3 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R4 2.63919 -0.00001 0.00000 -0.00001 -0.00002 2.63917 R5 2.05209 0.00000 0.00000 0.00000 0.00000 2.05210 R6 2.63824 0.00000 0.00001 0.00001 0.00001 2.63826 R7 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R8 2.64570 0.00000 -0.00001 0.00001 -0.00001 2.64569 R9 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R10 2.64780 0.00001 0.00001 0.00001 0.00002 2.64782 R11 2.81900 0.00000 0.00003 -0.00004 -0.00001 2.81899 R12 2.05133 0.00000 -0.00001 0.00001 -0.00001 2.05133 R13 2.79071 0.00000 -0.00005 0.00005 0.00000 2.79070 R14 2.72200 0.00002 0.00007 0.00004 0.00011 2.72211 R15 2.06197 0.00000 0.00001 -0.00002 -0.00001 2.06195 R16 2.71151 0.00001 -0.00001 0.00001 0.00000 2.71151 R17 2.05962 0.00000 0.00001 -0.00001 0.00000 2.05963 R18 2.05953 0.00000 0.00001 -0.00001 0.00000 2.05953 A1 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A2 2.09496 0.00000 -0.00001 -0.00001 -0.00002 2.09494 A3 2.09011 0.00000 0.00001 0.00001 0.00002 2.09013 A4 2.08943 0.00000 0.00000 0.00001 0.00002 2.08945 A5 2.09702 0.00000 0.00000 -0.00001 -0.00001 2.09701 A6 2.09672 0.00000 0.00000 -0.00001 -0.00001 2.09671 A7 2.09610 0.00000 0.00000 -0.00001 -0.00001 2.09609 A8 2.09673 0.00000 0.00000 -0.00001 -0.00001 2.09672 A9 2.09033 0.00000 0.00000 0.00002 0.00002 2.09035 A10 2.10099 0.00000 -0.00002 0.00001 -0.00001 2.10098 A11 2.09358 0.00000 0.00002 -0.00001 0.00001 2.09359 A12 2.08861 0.00000 -0.00001 0.00000 0.00000 2.08861 A13 2.08230 0.00000 0.00003 -0.00001 0.00002 2.08232 A14 2.09189 -0.00001 -0.00001 -0.00002 -0.00003 2.09186 A15 2.10890 0.00001 -0.00002 0.00003 0.00001 2.10891 A16 2.09937 0.00000 -0.00002 0.00000 -0.00002 2.09936 A17 2.10742 0.00001 0.00003 0.00003 0.00005 2.10747 A18 2.07624 0.00000 -0.00001 -0.00003 -0.00004 2.07621 A19 2.12691 0.00001 0.00002 0.00001 0.00003 2.12694 A20 2.04682 0.00001 -0.00001 0.00003 0.00003 2.04685 A21 2.01090 0.00000 0.00002 0.00004 0.00005 2.01095 A22 2.04572 -0.00001 -0.00001 -0.00004 -0.00006 2.04566 A23 1.99225 -0.00001 -0.00003 -0.00005 -0.00009 1.99216 A24 2.09201 0.00002 0.00003 0.00008 0.00011 2.09212 A25 2.06991 -0.00001 -0.00001 -0.00007 -0.00008 2.06983 A26 2.01784 0.00000 0.00004 0.00001 0.00005 2.01789 A27 2.01268 0.00000 0.00001 0.00004 0.00006 2.01273 A28 2.02072 -0.00001 -0.00005 -0.00003 -0.00009 2.02063 D1 0.00544 0.00000 0.00001 0.00002 0.00003 0.00547 D2 3.14036 0.00000 0.00001 0.00001 0.00002 3.14038 D3 -3.13120 0.00000 -0.00001 0.00004 0.00003 -3.13117 D4 0.00373 0.00000 -0.00001 0.00003 0.00002 0.00374 D5 0.00052 0.00000 0.00000 0.00000 0.00000 0.00053 D6 -3.12237 0.00000 -0.00003 0.00002 -0.00001 -3.12237 D7 3.13718 0.00000 0.00002 -0.00002 0.00000 3.13718 D8 0.01429 0.00000 -0.00001 0.00000 -0.00001 0.01428 D9 -0.00182 0.00000 0.00000 -0.00005 -0.00005 -0.00187 D10 3.13340 0.00000 0.00001 -0.00001 -0.00001 3.13339 D11 -3.13675 0.00000 0.00000 -0.00003 -0.00003 -3.13679 D12 -0.00153 0.00000 0.00001 0.00000 0.00001 -0.00153 D13 -0.00778 0.00000 -0.00001 0.00004 0.00003 -0.00775 D14 3.13450 0.00000 -0.00001 0.00000 0.00000 3.13450 D15 3.14017 0.00000 -0.00002 0.00001 -0.00001 3.14016 D16 -0.00074 0.00000 -0.00002 -0.00003 -0.00004 -0.00078 D17 0.01363 0.00000 0.00002 -0.00002 0.00000 0.01364 D18 -3.11303 0.00000 -0.00005 0.00007 0.00002 -3.11301 D19 -3.12864 0.00000 0.00001 0.00002 0.00004 -3.12861 D20 0.02788 0.00000 -0.00006 0.00011 0.00005 0.02793 D21 -0.01001 0.00000 -0.00001 -0.00001 -0.00002 -0.01003 D22 3.11321 0.00000 0.00001 -0.00002 -0.00001 3.11320 D23 3.11651 0.00000 0.00006 -0.00009 -0.00003 3.11647 D24 -0.04346 0.00000 0.00009 -0.00011 -0.00002 -0.04348 D25 2.27032 0.00000 -0.00017 -0.00012 -0.00030 2.27003 D26 -2.81418 0.00000 -0.00018 -0.00013 -0.00030 -2.81448 D27 -0.39302 0.00000 -0.00022 -0.00012 -0.00034 -0.39336 D28 -0.85611 0.00000 -0.00025 -0.00004 -0.00029 -0.85639 D29 0.34258 0.00000 -0.00025 -0.00004 -0.00029 0.34229 D30 2.76374 0.00000 -0.00029 -0.00004 -0.00033 2.76341 D31 -2.64247 0.00000 0.00004 0.00001 0.00005 -2.64242 D32 0.01306 -0.00001 -0.00006 -0.00006 -0.00011 0.01295 D33 0.01189 0.00000 0.00010 0.00003 0.00012 0.01201 D34 2.66741 0.00000 0.00000 -0.00004 -0.00004 2.66737 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000725 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-6.546072D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.398 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3966 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3961 -DE/DX = 0.0 ! ! R7 R(3,12) 1.086 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0871 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4012 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4918 -DE/DX = 0.0 ! ! R12 R(6,14) 1.0855 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4768 -DE/DX = 0.0 ! ! R14 R(7,9) 1.4404 -DE/DX = 0.0 ! ! R15 R(7,15) 1.0911 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4349 -DE/DX = 0.0 ! ! R17 R(8,16) 1.0899 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2122 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.0326 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.7545 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7155 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.1502 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.1332 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0979 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.134 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.7671 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.378 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.9532 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.6688 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3068 -DE/DX = 0.0 ! ! A14 A(4,5,7) 119.8566 -DE/DX = 0.0 ! ! A15 A(6,5,7) 120.831 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2853 -DE/DX = 0.0 ! ! A17 A(1,6,14) 120.7463 -DE/DX = 0.0 ! ! A18 A(5,6,14) 118.9599 -DE/DX = 0.0 ! ! A19 A(5,7,8) 121.8629 -DE/DX = 0.0 ! ! A20 A(5,7,9) 117.2742 -DE/DX = 0.0 ! ! A21 A(5,7,15) 115.2161 -DE/DX = 0.0 ! ! A22 A(8,7,15) 117.2111 -DE/DX = 0.0 ! ! A23 A(9,7,15) 114.1476 -DE/DX = 0.0 ! ! A24 A(7,8,16) 119.8634 -DE/DX = 0.0 ! ! A25 A(7,8,17) 118.5972 -DE/DX = 0.0 ! ! A26 A(9,8,16) 115.6137 -DE/DX = 0.0 ! ! A27 A(9,8,17) 115.318 -DE/DX = 0.0 ! ! A28 A(16,8,17) 115.7786 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.3114 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.9296 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.4047 -DE/DX = 0.0 ! ! D4 D(10,1,2,11) 0.2135 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0299 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -178.8983 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 179.7469 -DE/DX = 0.0 ! ! D8 D(10,1,6,14) 0.8186 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1043 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 179.5304 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -179.7226 -DE/DX = 0.0 ! ! D12 D(11,2,3,12) -0.0879 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.4455 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 179.5938 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 179.9184 -DE/DX = 0.0 ! ! D16 D(12,3,4,13) -0.0423 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.7811 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -178.3633 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -179.2581 -DE/DX = 0.0 ! ! D20 D(13,4,5,7) 1.5974 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.5733 -DE/DX = 0.0 ! ! D22 D(4,5,6,14) 178.374 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) 178.5626 -DE/DX = 0.0 ! ! D24 D(7,5,6,14) -2.4901 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) 130.0799 -DE/DX = 0.0 ! ! D26 D(4,5,7,9) -161.2407 -DE/DX = 0.0 ! ! D27 D(4,5,7,15) -22.5182 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) -49.0513 -DE/DX = 0.0 ! ! D29 D(6,5,7,9) 19.6282 -DE/DX = 0.0 ! ! D30 D(6,5,7,15) 158.3506 -DE/DX = 0.0 ! ! D31 D(5,7,8,16) -151.4022 -DE/DX = 0.0 ! ! D32 D(5,7,8,17) 0.7482 -DE/DX = 0.0 ! ! D33 D(15,7,8,16) 0.6811 -DE/DX = 0.0 ! ! D34 D(15,7,8,17) 152.8315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933792 1.162258 -0.006691 2 6 0 -1.444140 -0.138461 -0.053722 3 6 0 -0.568225 -1.226240 -0.053148 4 6 0 0.810985 -1.014507 -0.007991 5 6 0 1.326755 0.286581 0.027595 6 6 0 0.443731 1.374456 0.034072 7 6 0 2.803096 0.500155 0.038759 8 6 0 3.462551 1.435514 -0.894565 9 8 0 3.281039 1.783397 0.485611 10 1 0 -1.610563 2.011737 0.002860 11 1 0 -2.517150 -0.302588 -0.084289 12 1 0 -0.957496 -2.239713 -0.081831 13 1 0 1.490451 -1.863071 -0.000973 14 1 0 0.848960 2.380021 0.088653 15 1 0 3.392401 -0.345256 0.397365 16 1 0 4.492302 1.257480 -1.204103 17 1 0 2.844724 1.990556 -1.600259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398047 0.000000 3 C 2.416758 1.396599 0.000000 4 C 2.789723 2.419739 1.396099 0.000000 5 C 2.424471 2.804484 2.426128 1.400042 0.000000 6 C 1.394367 2.420884 2.792003 2.417393 1.401158 7 C 3.795362 4.295974 3.788758 2.502976 1.491750 8 C 4.493420 5.221114 4.903068 3.717448 2.594620 9 O 4.288703 5.129496 4.915792 3.764715 2.503889 10 H 1.086151 2.157371 3.402073 3.875844 3.406554 11 H 2.158429 1.085921 2.156945 3.404282 3.890405 12 H 3.402883 2.157052 1.086040 2.152698 3.407630 13 H 3.876803 3.404245 2.155557 1.087099 2.156065 14 H 2.161074 3.409007 3.877324 3.396117 2.148140 15 H 4.599109 4.861930 4.082359 2.697391 2.191539 16 H 5.557459 6.205914 5.753477 4.488285 3.532762 17 H 4.183625 5.031783 4.938578 3.962551 2.803153 6 7 8 9 10 6 C 0.000000 7 C 2.516152 0.000000 8 C 3.159014 1.476778 0.000000 9 O 2.901971 1.440422 1.434871 0.000000 10 H 2.151099 4.665463 5.184003 4.920666 0.000000 11 H 3.404894 5.381873 6.279680 6.188305 2.487086 12 H 3.878026 4.654403 5.805571 5.871336 4.302150 13 H 3.402709 2.703599 3.945675 4.091418 4.962906 14 H 1.085519 2.712017 2.947825 2.535458 2.488422 15 H 3.432789 1.091145 2.201170 2.133390 5.544429 16 H 4.235290 2.229724 1.089906 2.144500 6.266627 17 H 2.969071 2.215718 1.089855 2.141060 4.734978 11 12 13 14 15 11 H 0.000000 12 H 2.486962 0.000000 13 H 4.301502 2.478073 0.000000 14 H 4.307783 4.963295 4.292246 0.000000 15 H 5.929301 4.768669 2.465735 3.740526 0.000000 16 H 7.267752 6.571922 4.494048 4.025575 2.518580 17 H 6.025477 5.887077 4.386594 2.643327 3.121933 16 17 16 H 0.000000 17 H 1.846307 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652170 1.345920 -0.021759 2 6 0 -2.589307 0.310585 -0.088020 3 6 0 -2.157672 -1.017175 -0.052880 4 6 0 -0.795827 -1.308259 0.045802 5 6 0 0.146921 -0.274666 0.100838 6 6 0 -0.291576 1.055807 0.072466 7 6 0 1.601375 -0.598997 0.169331 8 6 0 2.583466 0.027917 -0.738056 9 8 0 2.487561 0.437201 0.633857 10 1 0 -1.982830 2.380373 -0.038928 11 1 0 -3.648761 0.537670 -0.160233 12 1 0 -2.880323 -1.826730 -0.096226 13 1 0 -0.462923 -2.342578 0.079631 14 1 0 0.442232 1.852674 0.142315 15 1 0 1.838456 -1.593352 0.550972 16 1 0 3.493254 -0.508489 -1.007219 17 1 0 2.229142 0.756031 -1.467501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3433877 1.1185114 0.9464354 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16564 -10.24862 -10.24091 -10.20092 -10.19318 Alpha occ. eigenvalues -- -10.19256 -10.19235 -10.19123 -10.19028 -1.07400 Alpha occ. eigenvalues -- -0.85635 -0.76396 -0.74585 -0.67615 -0.64343 Alpha occ. eigenvalues -- -0.60763 -0.57849 -0.52552 -0.50045 -0.47304 Alpha occ. eigenvalues -- -0.44610 -0.44568 -0.41991 -0.39896 -0.38982 Alpha occ. eigenvalues -- -0.37372 -0.34787 -0.34180 -0.32356 -0.27885 Alpha occ. eigenvalues -- -0.25357 -0.24147 Alpha virt. eigenvalues -- -0.01083 -0.00462 0.09866 0.10696 0.11677 Alpha virt. eigenvalues -- 0.12067 0.13057 0.15855 0.16339 0.17218 Alpha virt. eigenvalues -- 0.18152 0.19772 0.21462 0.26655 0.26755 Alpha virt. eigenvalues -- 0.30283 0.32498 0.34631 0.35166 0.44600 Alpha virt. eigenvalues -- 0.50045 0.51486 0.53432 0.53872 0.54641 Alpha virt. eigenvalues -- 0.56267 0.57698 0.58994 0.59328 0.59575 Alpha virt. eigenvalues -- 0.61233 0.61559 0.62197 0.63997 0.65054 Alpha virt. eigenvalues -- 0.67233 0.69375 0.75673 0.78722 0.81070 Alpha virt. eigenvalues -- 0.81396 0.82055 0.83010 0.85291 0.86524 Alpha virt. eigenvalues -- 0.87949 0.89147 0.91085 0.92376 0.94479 Alpha virt. eigenvalues -- 0.94747 0.98181 1.01894 1.04253 1.09053 Alpha virt. eigenvalues -- 1.09498 1.15802 1.16932 1.21917 1.25220 Alpha virt. eigenvalues -- 1.28117 1.34016 1.37933 1.39966 1.40658 Alpha virt. eigenvalues -- 1.41543 1.42595 1.44526 1.47654 1.50562 Alpha virt. eigenvalues -- 1.52726 1.61456 1.71101 1.72861 1.76742 Alpha virt. eigenvalues -- 1.79806 1.83364 1.85945 1.87729 1.88418 Alpha virt. eigenvalues -- 1.92320 1.92700 1.95476 1.97011 1.98550 Alpha virt. eigenvalues -- 1.99952 2.04391 2.05417 2.07348 2.10331 Alpha virt. eigenvalues -- 2.13884 2.15256 2.21855 2.24612 2.28798 Alpha virt. eigenvalues -- 2.30129 2.30937 2.35149 2.36597 2.38153 Alpha virt. eigenvalues -- 2.38669 2.41065 2.43286 2.44865 2.46124 Alpha virt. eigenvalues -- 2.49400 2.51194 2.54669 2.57628 2.59715 Alpha virt. eigenvalues -- 2.61913 2.65187 2.67333 2.70048 2.72433 Alpha virt. eigenvalues -- 2.76016 2.76438 2.78744 2.83656 2.89318 Alpha virt. eigenvalues -- 2.91091 2.99165 3.04679 3.05624 3.19373 Alpha virt. eigenvalues -- 3.23871 3.24986 3.28622 3.32773 3.40942 Alpha virt. eigenvalues -- 3.41870 3.50763 3.52816 3.86881 3.89861 Alpha virt. eigenvalues -- 4.12866 4.15547 4.16088 4.32988 4.42676 Alpha virt. eigenvalues -- 4.43797 4.55707 4.84116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.847275 0.540625 -0.030523 -0.043930 -0.022864 0.507240 2 C 0.540625 4.825830 0.545424 -0.042294 -0.033727 -0.040659 3 C -0.030523 0.545424 4.843276 0.505554 -0.014117 -0.043108 4 C -0.043930 -0.042294 0.505554 4.965444 0.507719 -0.050755 5 C -0.022864 -0.033727 -0.014117 0.507719 4.722130 0.526165 6 C 0.507240 -0.040659 -0.043108 -0.050755 0.526165 4.951409 7 C 0.006311 0.000375 0.006040 -0.052938 0.364365 -0.046853 8 C -0.000115 0.000024 -0.000179 0.002088 -0.027928 -0.008333 9 O 0.000603 -0.000003 -0.000063 0.002211 -0.028814 -0.001986 10 H 0.370609 -0.040813 0.004381 0.000954 0.003533 -0.038009 11 H -0.040876 0.372361 -0.040740 0.004739 0.000636 0.004617 12 H 0.004505 -0.040519 0.369647 -0.036225 0.003226 0.000810 13 H 0.000325 0.004710 -0.042404 0.372309 -0.048056 0.005827 14 H -0.040383 0.004600 0.000125 0.006992 -0.040862 0.363709 15 H -0.000114 0.000004 0.000025 -0.005232 -0.044715 0.005832 16 H 0.000009 0.000000 0.000000 0.000089 0.000337 0.000324 17 H -0.000344 -0.000005 0.000009 -0.000386 -0.000864 0.003911 7 8 9 10 11 12 1 C 0.006311 -0.000115 0.000603 0.370609 -0.040876 0.004505 2 C 0.000375 0.000024 -0.000003 -0.040813 0.372361 -0.040519 3 C 0.006040 -0.000179 -0.000063 0.004381 -0.040740 0.369647 4 C -0.052938 0.002088 0.002211 0.000954 0.004739 -0.036225 5 C 0.364365 -0.027928 -0.028814 0.003533 0.000636 0.003226 6 C -0.046853 -0.008333 -0.001986 -0.038009 0.004617 0.000810 7 C 4.927556 0.290522 0.120588 -0.000188 0.000006 -0.000163 8 C 0.290522 4.860597 0.171246 0.000004 0.000000 0.000001 9 O 0.120588 0.171246 8.289092 0.000002 0.000000 0.000000 10 H -0.000188 0.000004 0.000002 0.610203 -0.005788 -0.000181 11 H 0.000006 0.000000 0.000000 -0.005788 0.611989 -0.005789 12 H -0.000163 0.000001 0.000000 -0.000181 -0.005789 0.609484 13 H -0.008422 0.000269 0.000032 0.000017 -0.000173 -0.005640 14 H -0.016782 0.001193 0.014502 -0.005240 -0.000163 0.000016 15 H 0.382110 -0.031954 -0.027960 0.000002 0.000000 -0.000004 16 H -0.018328 0.376303 -0.025563 0.000000 0.000000 0.000000 17 H -0.016982 0.377727 -0.032519 0.000001 0.000000 0.000000 13 14 15 16 17 1 C 0.000325 -0.040383 -0.000114 0.000009 -0.000344 2 C 0.004710 0.004600 0.000004 0.000000 -0.000005 3 C -0.042404 0.000125 0.000025 0.000000 0.000009 4 C 0.372309 0.006992 -0.005232 0.000089 -0.000386 5 C -0.048056 -0.040862 -0.044715 0.000337 -0.000864 6 C 0.005827 0.363709 0.005832 0.000324 0.003911 7 C -0.008422 -0.016782 0.382110 -0.018328 -0.016982 8 C 0.000269 0.001193 -0.031954 0.376303 0.377727 9 O 0.000032 0.014502 -0.027960 -0.025563 -0.032519 10 H 0.000017 -0.005240 0.000002 0.000000 0.000001 11 H -0.000173 -0.000163 0.000000 0.000000 0.000000 12 H -0.005640 0.000016 -0.000004 0.000000 0.000000 13 H 0.618137 -0.000148 0.005821 0.000000 -0.000012 14 H -0.000148 0.608252 0.000299 0.000108 -0.001005 15 H 0.005821 0.000299 0.597939 -0.001323 0.001595 16 H 0.000000 0.000108 -0.001323 0.586248 -0.044881 17 H -0.000012 -0.001005 0.001595 -0.044881 0.590505 Mulliken charges: 1 1 C -0.098352 2 C -0.095934 3 C -0.103345 4 C -0.136339 5 C 0.133836 6 C -0.140139 7 C 0.062784 8 C -0.011466 9 O -0.481367 10 H 0.100513 11 H 0.099181 12 H 0.100832 13 H 0.097407 14 H 0.104787 15 H 0.117676 16 H 0.126678 17 H 0.123250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002161 2 C 0.003247 3 C -0.002513 4 C -0.038932 5 C 0.133836 6 C -0.035353 7 C 0.180460 8 C 0.238462 9 O -0.481367 Electronic spatial extent (au): = 1223.1481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7450 Y= -1.2099 Z= -1.6527 Tot= 2.1795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9165 YY= -46.9408 ZZ= -54.9884 XY= -3.0847 XZ= -4.4389 YZ= -1.4851 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3654 YY= 3.3411 ZZ= -4.7065 XY= -3.0847 XZ= -4.4389 YZ= -1.4851 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3268 YYY= -0.0393 ZZZ= 0.3617 XYY= -0.2374 XXY= -7.6313 XXZ= -14.8216 XZZ= 8.4337 YZZ= 0.4428 YYZ= 0.8493 XYZ= -2.8609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1107.7429 YYYY= -307.9323 ZZZZ= -99.5318 XXXY= -20.0057 XXXZ= -31.5601 YYYX= -0.2904 YYYZ= -1.2511 ZZZX= -0.0679 ZZZY= -0.6088 XXYY= -235.0431 XXZZ= -223.4734 YYZZ= -77.2388 XXYZ= -4.6800 YYXZ= 2.2506 ZZXY= 0.7314 N-N= 4.052777407184D+02 E-N=-1.704754809863D+03 KE= 3.812157829319D+02 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d,p)\C8H8O1\SCAN-USER-1\21-Mar- 2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\S styrene oxide\\0,1\C,-0.9337919481,1.16225 77796,-0.0066913853\C,-1.4441395738,-0.138460739,-0.053721626\C,-0.568 2253061,-1.2262396764,-0.0531481943\C,0.8109854132,-1.0145073796,-0.00 79911345\C,1.3267551752,0.286581461,0.0275947636\C,0.4437313931,1.3744 555417,0.0340719402\C,2.8030955415,0.5001548966,0.0387594302\C,3.46255 14577,1.435514296,-0.8945654421\O,3.281038915,1.783397106,0.4856108183 \H,-1.6105625873,2.0117370955,0.0028596395\H,-2.5171503635,-0.30258773 47,-0.0842894863\H,-0.9574962709,-2.2397131273,-0.0818312579\H,1.49045 13944,-1.8630709833,-0.0009734101\H,0.8489596694,2.3800214245,0.088652 5367\H,3.3924010326,-0.3452561363,0.3973645112\H,4.492301824,1.2574803 141,-1.2041031604\H,2.8447242336,1.9905558615,-1.6002585428\\Version=E S64L-G09RevD.01\State=1-A\HF=-384.8731742\RMSD=8.693e-09\RMSF=9.774e-0 6\Dipole=-0.1300595,-0.548806,-0.6458982\Quadrupole=2.5051171,0.777214 8,-3.2823319,-2.2850002,-2.9274415,-2.1154383\PG=C01 [X(C8H8O1)]\\@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 21 minutes 56.6 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 06:39:45 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" --------------- S styrene oxide --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9337919481,1.1622577796,-0.0066913853 C,0,-1.4441395738,-0.138460739,-0.053721626 C,0,-0.5682253061,-1.2262396764,-0.0531481943 C,0,0.8109854132,-1.0145073796,-0.0079911345 C,0,1.3267551752,0.286581461,0.0275947636 C,0,0.4437313931,1.3744555417,0.0340719402 C,0,2.8030955415,0.5001548966,0.0387594302 C,0,3.4625514577,1.435514296,-0.8945654421 O,0,3.281038915,1.783397106,0.4856108183 H,0,-1.6105625873,2.0117370955,0.0028596395 H,0,-2.5171503635,-0.3025877347,-0.0842894863 H,0,-0.9574962709,-2.2397131273,-0.0818312579 H,0,1.4904513944,-1.8630709833,-0.0009734101 H,0,0.8489596694,2.3800214245,0.0886525367 H,0,3.3924010326,-0.3452561363,0.3973645112 H,0,4.492301824,1.2574803141,-1.2041031604 H,0,2.8447242336,1.9905558615,-1.6002585428 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.398 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3966 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3961 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.086 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0871 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4012 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.4918 calculate D2E/DX2 analytically ! ! R12 R(6,14) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4768 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.4404 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.0911 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4349 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2122 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.0326 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 119.7545 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7155 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.1502 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.1332 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0979 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.134 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.7671 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.378 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.9532 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.6688 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.3068 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 119.8566 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 120.831 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2853 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 120.7463 calculate D2E/DX2 analytically ! ! A18 A(5,6,14) 118.9599 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 121.8629 calculate D2E/DX2 analytically ! ! A20 A(5,7,9) 117.2742 calculate D2E/DX2 analytically ! ! A21 A(5,7,15) 115.2161 calculate D2E/DX2 analytically ! ! A22 A(8,7,15) 117.2111 calculate D2E/DX2 analytically ! ! A23 A(9,7,15) 114.1476 calculate D2E/DX2 analytically ! ! A24 A(7,8,16) 119.8634 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 118.5972 calculate D2E/DX2 analytically ! ! A26 A(9,8,16) 115.6137 calculate D2E/DX2 analytically ! ! A27 A(9,8,17) 115.318 calculate D2E/DX2 analytically ! ! A28 A(16,8,17) 115.7786 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.3114 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 179.9296 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -179.4047 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,11) 0.2135 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0299 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -178.8983 calculate D2E/DX2 analytically ! ! D7 D(10,1,6,5) 179.7469 calculate D2E/DX2 analytically ! ! D8 D(10,1,6,14) 0.8186 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1043 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 179.5304 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) -179.7226 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,12) -0.0879 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.4455 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 179.5938 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 179.9184 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,13) -0.0423 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.7811 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -178.3633 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) -179.2581 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,7) 1.5974 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.5733 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,14) 178.374 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,1) 178.5626 calculate D2E/DX2 analytically ! ! D24 D(7,5,6,14) -2.4901 calculate D2E/DX2 analytically ! ! D25 D(4,5,7,8) 130.0799 calculate D2E/DX2 analytically ! ! D26 D(4,5,7,9) -161.2407 calculate D2E/DX2 analytically ! ! D27 D(4,5,7,15) -22.5182 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,8) -49.0513 calculate D2E/DX2 analytically ! ! D29 D(6,5,7,9) 19.6282 calculate D2E/DX2 analytically ! ! D30 D(6,5,7,15) 158.3506 calculate D2E/DX2 analytically ! ! D31 D(5,7,8,16) -151.4022 calculate D2E/DX2 analytically ! ! D32 D(5,7,8,17) 0.7482 calculate D2E/DX2 analytically ! ! D33 D(15,7,8,16) 0.6811 calculate D2E/DX2 analytically ! ! D34 D(15,7,8,17) 152.8315 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933792 1.162258 -0.006691 2 6 0 -1.444140 -0.138461 -0.053722 3 6 0 -0.568225 -1.226240 -0.053148 4 6 0 0.810985 -1.014507 -0.007991 5 6 0 1.326755 0.286581 0.027595 6 6 0 0.443731 1.374456 0.034072 7 6 0 2.803096 0.500155 0.038759 8 6 0 3.462551 1.435514 -0.894565 9 8 0 3.281039 1.783397 0.485611 10 1 0 -1.610563 2.011737 0.002860 11 1 0 -2.517150 -0.302588 -0.084289 12 1 0 -0.957496 -2.239713 -0.081831 13 1 0 1.490451 -1.863071 -0.000973 14 1 0 0.848960 2.380021 0.088653 15 1 0 3.392401 -0.345256 0.397365 16 1 0 4.492302 1.257480 -1.204103 17 1 0 2.844724 1.990556 -1.600259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398047 0.000000 3 C 2.416758 1.396599 0.000000 4 C 2.789723 2.419739 1.396099 0.000000 5 C 2.424471 2.804484 2.426128 1.400042 0.000000 6 C 1.394367 2.420884 2.792003 2.417393 1.401158 7 C 3.795362 4.295974 3.788758 2.502976 1.491750 8 C 4.493420 5.221114 4.903068 3.717448 2.594620 9 O 4.288703 5.129496 4.915792 3.764715 2.503889 10 H 1.086151 2.157371 3.402073 3.875844 3.406554 11 H 2.158429 1.085921 2.156945 3.404282 3.890405 12 H 3.402883 2.157052 1.086040 2.152698 3.407630 13 H 3.876803 3.404245 2.155557 1.087099 2.156065 14 H 2.161074 3.409007 3.877324 3.396117 2.148140 15 H 4.599109 4.861930 4.082359 2.697391 2.191539 16 H 5.557459 6.205914 5.753477 4.488285 3.532762 17 H 4.183625 5.031783 4.938578 3.962551 2.803153 6 7 8 9 10 6 C 0.000000 7 C 2.516152 0.000000 8 C 3.159014 1.476778 0.000000 9 O 2.901971 1.440422 1.434871 0.000000 10 H 2.151099 4.665463 5.184003 4.920666 0.000000 11 H 3.404894 5.381873 6.279680 6.188305 2.487086 12 H 3.878026 4.654403 5.805571 5.871336 4.302150 13 H 3.402709 2.703599 3.945675 4.091418 4.962906 14 H 1.085519 2.712017 2.947825 2.535458 2.488422 15 H 3.432789 1.091145 2.201170 2.133390 5.544429 16 H 4.235290 2.229724 1.089906 2.144500 6.266627 17 H 2.969071 2.215718 1.089855 2.141060 4.734978 11 12 13 14 15 11 H 0.000000 12 H 2.486962 0.000000 13 H 4.301502 2.478073 0.000000 14 H 4.307783 4.963295 4.292246 0.000000 15 H 5.929301 4.768669 2.465735 3.740526 0.000000 16 H 7.267752 6.571922 4.494048 4.025575 2.518580 17 H 6.025477 5.887077 4.386594 2.643327 3.121933 16 17 16 H 0.000000 17 H 1.846307 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652170 1.345920 -0.021759 2 6 0 -2.589307 0.310585 -0.088020 3 6 0 -2.157672 -1.017175 -0.052880 4 6 0 -0.795827 -1.308259 0.045802 5 6 0 0.146921 -0.274666 0.100838 6 6 0 -0.291576 1.055807 0.072466 7 6 0 1.601375 -0.598997 0.169331 8 6 0 2.583466 0.027917 -0.738056 9 8 0 2.487561 0.437201 0.633857 10 1 0 -1.982830 2.380373 -0.038928 11 1 0 -3.648761 0.537670 -0.160233 12 1 0 -2.880323 -1.826730 -0.096226 13 1 0 -0.462923 -2.342578 0.079631 14 1 0 0.442232 1.852674 0.142315 15 1 0 1.838456 -1.593352 0.550972 16 1 0 3.493254 -0.508489 -1.007219 17 1 0 2.229142 0.756031 -1.467501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3433877 1.1185114 0.9464354 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2886639587 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.2777407184 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.652170 1.345920 -0.021759 2 C 2 1.9255 1.100 -2.589307 0.310585 -0.088020 3 C 3 1.9255 1.100 -2.157672 -1.017175 -0.052880 4 C 4 1.9255 1.100 -0.795827 -1.308259 0.045802 5 C 5 1.9255 1.100 0.146921 -0.274666 0.100838 6 C 6 1.9255 1.100 -0.291576 1.055807 0.072466 7 C 7 1.9255 1.100 1.601375 -0.598997 0.169331 8 C 8 1.9255 1.100 2.583466 0.027917 -0.738056 9 O 9 1.7500 1.100 2.487561 0.437201 0.633857 10 H 10 1.4430 1.100 -1.982830 2.380373 -0.038928 11 H 11 1.4430 1.100 -3.648761 0.537670 -0.160233 12 H 12 1.4430 1.100 -2.880323 -1.826730 -0.096226 13 H 13 1.4430 1.100 -0.462923 -2.342578 0.079631 14 H 14 1.4430 1.100 0.442232 1.852674 0.142315 15 H 15 1.4430 1.100 1.838456 -1.593352 0.550972 16 H 16 1.4430 1.100 3.493254 -0.508489 -1.007219 17 H 17 1.4430 1.100 2.229142 0.756031 -1.467501 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.67D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=124042880. Requested convergence on RMS density matrix=1.00D-08 within 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= 6212163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1438. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 856 504. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1438. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1439 1304. Error on total polarization charges = 0.00620 SCF Done: E(RB3LYP) = -384.873174205 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 175 NBasis= 175 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 175 NOA= 32 NOB= 32 NVA= 143 NVB= 143 **** Warning!!: The largest alpha MO coefficient is 0.11016718D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=124659529. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.53D-13 3.33D-08 XBig12= 1.30D+01 9.41D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.53D-13 3.33D-08 XBig12= 2.92D-02 7.74D-02. 3 vectors produced by pass 2 Test12= 1.53D-13 3.33D-08 XBig12= 9.64D-05 2.60D-03. 3 vectors produced by pass 3 Test12= 1.53D-13 3.33D-08 XBig12= 1.65D-07 9.42D-05. 3 vectors produced by pass 4 Test12= 1.53D-13 3.33D-08 XBig12= 3.57D-10 4.55D-06. 3 vectors produced by pass 5 Test12= 1.53D-13 3.33D-08 XBig12= 9.46D-13 3.58D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 68.0362 Anisotropy = 170.6535 XX= 46.4524 YX= 22.5367 ZX= -9.3694 XY= 23.6230 YY= -23.5617 ZY= 0.7868 XZ= -8.4484 YZ= 1.3670 ZZ= 181.2178 Eigenvalues: -30.5463 52.8497 181.8052 2 C Isotropic = 69.2176 Anisotropy = 168.9337 XX= -23.3915 YX= 16.2382 ZX= -14.1173 XY= 15.9966 YY= 50.3805 ZY= 1.2549 XZ= -16.9558 YZ= 1.2996 ZZ= 180.6639 Eigenvalues: -27.9066 53.7195 181.8401 3 C Isotropic = 68.7565 Anisotropy = 168.7179 XX= 17.1218 YX= -40.9405 ZX= -11.1626 XY= -41.5245 YY= 8.6067 ZY= -1.7885 XZ= -10.0770 YZ= -1.4338 ZZ= 180.5410 Eigenvalues: -28.9179 53.9524 181.2351 4 C Isotropic = 69.2114 Anisotropy = 160.3876 XX= 53.6790 YX= 23.1342 ZX= -9.2067 XY= 27.3284 YY= -21.7992 ZY= 3.6459 XZ= -1.2073 YZ= 9.6267 ZZ= 175.7545 Eigenvalues: -29.7577 61.2555 176.1365 5 C Isotropic = 57.0360 Anisotropy = 172.8470 XX= -23.9780 YX= 8.8582 ZX= -10.4937 XY= 10.8673 YY= 23.7239 ZY= 1.6880 XZ= -16.0584 YZ= 1.6943 ZZ= 171.3622 Eigenvalues: -26.8362 25.6769 172.2674 6 C Isotropic = 73.8996 Anisotropy = 171.2417 XX= 23.0614 YX= -37.3845 ZX= -12.1645 XY= -39.1072 YY= 11.0937 ZY= -5.0756 XZ= -4.8127 YZ= -6.2114 ZZ= 187.5436 Eigenvalues: -22.0926 55.7306 188.0607 7 C Isotropic = 138.1145 Anisotropy = 64.2863 XX= 151.5760 YX= -24.0328 ZX= 28.3460 XY= -29.5419 YY= 148.3998 ZY= 7.6717 XZ= 31.6866 YZ= 12.7722 ZZ= 114.3675 Eigenvalues: 88.9204 144.4510 180.9720 8 C Isotropic = 138.6966 Anisotropy = 49.7984 XX= 145.0917 YX= -25.3666 ZX= 24.0031 XY= -20.1084 YY= 147.0468 ZY= 8.0104 XZ= 22.8019 YZ= 6.9569 ZZ= 123.9512 Eigenvalues: 100.6944 143.4997 171.8955 9 O Isotropic = 301.2554 Anisotropy = 143.5551 XX= 382.0668 YX= -35.5984 ZX= -31.7741 XY= -33.5718 YY= 316.2888 ZY= -77.6323 XZ= -38.7567 YZ= -98.4651 ZZ= 205.4107 Eigenvalues: 147.1288 359.6786 396.9588 10 H Isotropic = 24.2335 Anisotropy = 4.9902 XX= 27.4809 YX= 0.3894 ZX= 0.3730 XY= 0.4120 YY= 24.4921 ZY= 0.0525 XZ= 0.4759 YZ= 0.0376 ZZ= 20.7276 Eigenvalues: 20.7009 24.4393 27.5603 11 H Isotropic = 24.2998 Anisotropy = 4.2804 XX= 24.7786 YX= 0.5280 ZX= 0.2243 XY= 0.4774 YY= 27.0461 ZY= 0.0260 XZ= 0.0756 YZ= 0.0593 ZZ= 21.0746 Eigenvalues: 21.0685 24.6774 27.1534 12 H Isotropic = 24.2627 Anisotropy = 4.6257 XX= 26.3918 YX= -1.2934 ZX= 0.3307 XY= -1.3439 YY= 25.4605 ZY= -0.0813 XZ= 0.4430 YZ= -0.1235 ZZ= 20.9359 Eigenvalues: 20.9085 24.5331 27.3465 13 H Isotropic = 24.2316 Anisotropy = 6.7633 XX= 27.9354 YX= 2.0526 ZX= 0.2248 XY= 1.8690 YY= 23.9558 ZY= 0.0960 XZ= 0.0382 YZ= -0.2051 ZZ= 20.8037 Eigenvalues: 20.7981 23.1563 28.7405 14 H Isotropic = 24.4476 Anisotropy = 10.0691 XX= 27.4306 YX= -4.4087 ZX= 0.1408 XY= -4.1640 YY= 26.2265 ZY= 0.0972 XZ= 0.6770 YZ= 0.2453 ZZ= 19.6858 Eigenvalues: 19.6274 22.5551 31.1603 15 H Isotropic = 28.0837 Anisotropy = 11.2476 XX= 28.1665 YX= -3.7652 ZX= 3.1351 XY= 0.7734 YY= 34.3903 ZY= -3.2145 XZ= 0.4002 YZ= -2.9960 ZZ= 21.6942 Eigenvalues: 20.7097 27.9593 35.5820 16 H Isotropic = 28.6307 Anisotropy = 11.8393 XX= 32.1596 YX= -3.5081 ZX= -4.9264 XY= -6.2810 YY= 27.1259 ZY= 2.0596 XZ= -1.9172 YZ= 0.8988 ZZ= 26.6066 Eigenvalues: 23.9512 25.4174 36.5236 17 H Isotropic = 29.2107 Anisotropy = 7.9416 XX= 27.6610 YX= -4.4828 ZX= 2.6168 XY= -1.2885 YY= 28.0622 ZY= -4.2678 XZ= -3.0103 YZ= -3.2571 ZZ= 31.9089 Eigenvalues: 23.9179 29.2091 34.5051 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 4.7113, EpsInf= 2.0906) 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=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=124659959. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. 51 vectors produced by pass 0 Test12= 8.47D-15 1.85D-09 XBig12= 1.23D+02 6.93D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.47D-15 1.85D-09 XBig12= 1.69D+01 7.44D-01. 51 vectors produced by pass 2 Test12= 8.47D-15 1.85D-09 XBig12= 1.28D-01 7.08D-02. 51 vectors produced by pass 3 Test12= 8.47D-15 1.85D-09 XBig12= 3.64D-04 2.27D-03. 51 vectors produced by pass 4 Test12= 8.47D-15 1.85D-09 XBig12= 4.79D-07 7.13D-05. 34 vectors produced by pass 5 Test12= 8.47D-15 1.85D-09 XBig12= 4.20D-10 2.25D-06. 3 vectors produced by pass 6 Test12= 8.47D-15 1.85D-09 XBig12= 3.69D-13 6.11D-08. 2 vectors produced by pass 7 Test12= 8.47D-15 1.85D-09 XBig12= 4.19D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 294 with 54 vectors. Isotropic polarizability for W= 0.000000 98.18 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.148445D+01 -0.514079D+01 0.386129D+01 2 -0.165435D+02 -0.786392D+01 0.220811D+02 3 -0.166367D+02 0.592525D+02 0.702267D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.359735D+01 -0.334083D+02 0.929239D+01 2 0.239037D+02 -0.140008D+02 -0.172795D+02 3 -0.738362D+01 0.152709D+03 0.104034D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 0.478711D+00 0.423299D+01 0.343244D+01 2 0.423299D+01 0.753357D+00 -0.340465D+01 3 0.343244D+01 -0.340465D+01 -0.588876D+00 OR G Eigenvalues: -7.1702 2.9609 4.8525 Iso= -0.2144 Eigenvectors: (1) -0.577030 0.562640 0.592007 (2) 0.442667 -0.393697 0.805636 (3) 0.686354 0.726938 -0.021887 w= 0.000000 a.u., Optical Rotation Beta= -0.2144 au. Molar Mass = 120.1506 grams/mole, [Alpha]D (static) = -68.97 deg. AAT (total): 0.0638 0.0025 -0.4470 0.0056 -0.0076 -0.2175 -0.5456 -0.2436 -0.0865 0.0129 0.0406 -0.0609 0.0315 0.0105 -0.2139 -0.1195 -0.6428 -0.0133 -0.0507 0.0370 0.3355 0.0202 -0.0043 -0.3247 0.4274 -0.4450 0.0750 -0.0656 -0.0419 0.2892 0.0000 0.0163 0.0531 0.5538 0.0668 0.0484 -0.0251 -0.0156 0.1501 -0.0411 -0.0230 0.7688 0.0740 0.2851 -0.0165 0.0572 -0.0268 -0.3425 -0.0365 0.0052 0.1615 -0.4403 0.3016 -0.0518 -0.0339 0.0920 0.0961 -0.1968 0.0917 0.2733 -0.0514 0.2580 0.0666 0.0240 -0.1039 -0.1608 0.0662 -0.1430 0.3675 0.1665 -0.6218 0.0920 -0.2049 -0.1346 0.1299 0.3832 0.3670 -1.0222 -0.1758 0.7098 -0.2452 0.0082 -0.0032 -0.1402 0.0020 0.0053 0.0417 -0.0485 0.0581 -0.0082 0.0018 -0.0093 -0.0462 0.0057 0.0020 -0.1367 -0.0101 0.0242 -0.0043 -0.0069 -0.0064 0.1340 0.0037 -0.0061 -0.0444 0.0380 0.0418 0.0078 -0.0104 0.0016 0.0910 -0.0052 0.0046 0.0852 0.0447 0.0863 0.0022 0.0307 0.0033 -0.1264 -0.0095 -0.0176 0.1279 -0.0261 0.1190 -0.0108 0.0483 0.0567 0.0902 -0.0460 -0.0482 -0.0427 -0.0465 -0.0421 0.0450 0.0832 -0.0309 0.1047 -0.0095 -0.0664 0.0292 -0.0128 -0.0340 -0.0235 0.0442 -0.0102 0.0203 -0.0321 -0.1772 0.0005 0.0684 0.1189 0.1312 End of Minotr F.D. properties file 721 does 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16564 -10.24862 -10.24091 -10.20092 -10.19318 Alpha occ. eigenvalues -- -10.19256 -10.19235 -10.19123 -10.19028 -1.07400 Alpha occ. eigenvalues -- -0.85635 -0.76396 -0.74585 -0.67615 -0.64343 Alpha occ. eigenvalues -- -0.60763 -0.57849 -0.52552 -0.50045 -0.47304 Alpha occ. eigenvalues -- -0.44610 -0.44568 -0.41991 -0.39896 -0.38982 Alpha occ. eigenvalues -- -0.37372 -0.34787 -0.34180 -0.32356 -0.27885 Alpha occ. eigenvalues -- -0.25357 -0.24147 Alpha virt. eigenvalues -- -0.01083 -0.00462 0.09866 0.10696 0.11677 Alpha virt. eigenvalues -- 0.12067 0.13057 0.15855 0.16339 0.17218 Alpha virt. eigenvalues -- 0.18152 0.19772 0.21462 0.26655 0.26755 Alpha virt. eigenvalues -- 0.30283 0.32498 0.34631 0.35166 0.44600 Alpha virt. eigenvalues -- 0.50045 0.51486 0.53432 0.53872 0.54641 Alpha virt. eigenvalues -- 0.56267 0.57698 0.58994 0.59328 0.59575 Alpha virt. eigenvalues -- 0.61233 0.61559 0.62197 0.63997 0.65054 Alpha virt. eigenvalues -- 0.67233 0.69375 0.75673 0.78722 0.81070 Alpha virt. eigenvalues -- 0.81396 0.82055 0.83010 0.85291 0.86524 Alpha virt. eigenvalues -- 0.87949 0.89147 0.91085 0.92376 0.94479 Alpha virt. eigenvalues -- 0.94747 0.98181 1.01894 1.04253 1.09053 Alpha virt. eigenvalues -- 1.09498 1.15802 1.16932 1.21917 1.25220 Alpha virt. eigenvalues -- 1.28117 1.34016 1.37933 1.39966 1.40658 Alpha virt. eigenvalues -- 1.41543 1.42595 1.44526 1.47654 1.50562 Alpha virt. eigenvalues -- 1.52726 1.61456 1.71101 1.72861 1.76742 Alpha virt. eigenvalues -- 1.79806 1.83364 1.85945 1.87729 1.88418 Alpha virt. eigenvalues -- 1.92320 1.92700 1.95476 1.97011 1.98550 Alpha virt. eigenvalues -- 1.99952 2.04391 2.05417 2.07348 2.10331 Alpha virt. eigenvalues -- 2.13884 2.15256 2.21855 2.24612 2.28798 Alpha virt. eigenvalues -- 2.30129 2.30937 2.35149 2.36597 2.38153 Alpha virt. eigenvalues -- 2.38669 2.41065 2.43286 2.44865 2.46124 Alpha virt. eigenvalues -- 2.49400 2.51194 2.54669 2.57628 2.59715 Alpha virt. eigenvalues -- 2.61913 2.65187 2.67333 2.70048 2.72432 Alpha virt. eigenvalues -- 2.76016 2.76438 2.78744 2.83656 2.89318 Alpha virt. eigenvalues -- 2.91091 2.99165 3.04679 3.05624 3.19373 Alpha virt. eigenvalues -- 3.23871 3.24986 3.28622 3.32773 3.40942 Alpha virt. eigenvalues -- 3.41870 3.50763 3.52816 3.86881 3.89861 Alpha virt. eigenvalues -- 4.12866 4.15547 4.16088 4.32988 4.42676 Alpha virt. eigenvalues -- 4.43797 4.55707 4.84116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.847275 0.540625 -0.030523 -0.043930 -0.022864 0.507240 2 C 0.540625 4.825830 0.545424 -0.042294 -0.033727 -0.040659 3 C -0.030523 0.545424 4.843277 0.505554 -0.014117 -0.043108 4 C -0.043930 -0.042294 0.505554 4.965444 0.507719 -0.050755 5 C -0.022864 -0.033727 -0.014117 0.507719 4.722130 0.526165 6 C 0.507240 -0.040659 -0.043108 -0.050755 0.526165 4.951409 7 C 0.006311 0.000375 0.006040 -0.052938 0.364365 -0.046853 8 C -0.000115 0.000024 -0.000179 0.002088 -0.027928 -0.008333 9 O 0.000603 -0.000003 -0.000063 0.002211 -0.028814 -0.001986 10 H 0.370609 -0.040813 0.004381 0.000954 0.003533 -0.038009 11 H -0.040876 0.372361 -0.040740 0.004739 0.000636 0.004617 12 H 0.004505 -0.040519 0.369647 -0.036225 0.003226 0.000810 13 H 0.000325 0.004710 -0.042404 0.372309 -0.048056 0.005827 14 H -0.040383 0.004600 0.000125 0.006992 -0.040862 0.363709 15 H -0.000114 0.000004 0.000025 -0.005232 -0.044715 0.005832 16 H 0.000009 0.000000 0.000000 0.000089 0.000337 0.000324 17 H -0.000344 -0.000005 0.000009 -0.000386 -0.000864 0.003911 7 8 9 10 11 12 1 C 0.006311 -0.000115 0.000603 0.370609 -0.040876 0.004505 2 C 0.000375 0.000024 -0.000003 -0.040813 0.372361 -0.040519 3 C 0.006040 -0.000179 -0.000063 0.004381 -0.040740 0.369647 4 C -0.052938 0.002088 0.002211 0.000954 0.004739 -0.036225 5 C 0.364365 -0.027928 -0.028814 0.003533 0.000636 0.003226 6 C -0.046853 -0.008333 -0.001986 -0.038009 0.004617 0.000810 7 C 4.927556 0.290522 0.120588 -0.000188 0.000006 -0.000163 8 C 0.290522 4.860597 0.171246 0.000004 0.000000 0.000001 9 O 0.120588 0.171246 8.289091 0.000002 0.000000 0.000000 10 H -0.000188 0.000004 0.000002 0.610203 -0.005788 -0.000181 11 H 0.000006 0.000000 0.000000 -0.005788 0.611989 -0.005789 12 H -0.000163 0.000001 0.000000 -0.000181 -0.005789 0.609484 13 H -0.008422 0.000269 0.000032 0.000017 -0.000173 -0.005640 14 H -0.016782 0.001193 0.014502 -0.005240 -0.000163 0.000016 15 H 0.382110 -0.031954 -0.027960 0.000002 0.000000 -0.000004 16 H -0.018328 0.376303 -0.025563 0.000000 0.000000 0.000000 17 H -0.016982 0.377727 -0.032519 0.000001 0.000000 0.000000 13 14 15 16 17 1 C 0.000325 -0.040383 -0.000114 0.000009 -0.000344 2 C 0.004710 0.004600 0.000004 0.000000 -0.000005 3 C -0.042404 0.000125 0.000025 0.000000 0.000009 4 C 0.372309 0.006992 -0.005232 0.000089 -0.000386 5 C -0.048056 -0.040862 -0.044715 0.000337 -0.000864 6 C 0.005827 0.363709 0.005832 0.000324 0.003911 7 C -0.008422 -0.016782 0.382110 -0.018328 -0.016982 8 C 0.000269 0.001193 -0.031954 0.376303 0.377727 9 O 0.000032 0.014502 -0.027960 -0.025563 -0.032519 10 H 0.000017 -0.005240 0.000002 0.000000 0.000001 11 H -0.000173 -0.000163 0.000000 0.000000 0.000000 12 H -0.005640 0.000016 -0.000004 0.000000 0.000000 13 H 0.618137 -0.000148 0.005821 0.000000 -0.000012 14 H -0.000148 0.608251 0.000299 0.000108 -0.001005 15 H 0.005821 0.000299 0.597939 -0.001323 0.001595 16 H 0.000000 0.000108 -0.001323 0.586248 -0.044881 17 H -0.000012 -0.001005 0.001595 -0.044881 0.590505 Mulliken charges: 1 1 C -0.098351 2 C -0.095934 3 C -0.103346 4 C -0.136339 5 C 0.133836 6 C -0.140140 7 C 0.062783 8 C -0.011466 9 O -0.481367 10 H 0.100513 11 H 0.099181 12 H 0.100832 13 H 0.097407 14 H 0.104787 15 H 0.117676 16 H 0.126678 17 H 0.123250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002161 2 C 0.003247 3 C -0.002514 4 C -0.038932 5 C 0.133836 6 C -0.035353 7 C 0.180460 8 C 0.238462 9 O -0.481367 APT charges: 1 1 C 0.006166 2 C -0.046677 3 C -0.000863 4 C -0.061758 5 C 0.034744 6 C -0.078609 7 C 0.431475 8 C 0.324131 9 O -0.649260 10 H 0.017761 11 H 0.020731 12 H 0.018501 13 H 0.025833 14 H 0.056968 15 H -0.044952 16 H -0.043774 17 H -0.010418 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023927 2 C -0.025946 3 C 0.017638 4 C -0.035925 5 C 0.034744 6 C -0.021641 7 C 0.386523 8 C 0.269939 9 O -0.649260 Electronic spatial extent (au): = 1223.1481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7450 Y= -1.2099 Z= -1.6527 Tot= 2.1795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9165 YY= -46.9408 ZZ= -54.9884 XY= -3.0847 XZ= -4.4389 YZ= -1.4851 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3654 YY= 3.3411 ZZ= -4.7065 XY= -3.0847 XZ= -4.4389 YZ= -1.4851 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3268 YYY= -0.0393 ZZZ= 0.3617 XYY= -0.2374 XXY= -7.6313 XXZ= -14.8216 XZZ= 8.4337 YZZ= 0.4428 YYZ= 0.8493 XYZ= -2.8609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1107.7428 YYYY= -307.9323 ZZZZ= -99.5318 XXXY= -20.0057 XXXZ= -31.5601 YYYX= -0.2904 YYYZ= -1.2511 ZZZX= -0.0679 ZZZY= -0.6088 XXYY= -235.0431 XXZZ= -223.4734 YYZZ= -77.2388 XXYZ= -4.6800 YYXZ= 2.2506 ZZXY= 0.7314 N-N= 4.052777407184D+02 E-N=-1.704754812969D+03 KE= 3.812157835590D+02 Exact polarizability: 137.079 -0.700 109.392 -2.057 -3.196 48.075 Approx polarizability: 166.151 1.988 147.200 1.567 -1.867 63.740 D2PCM: C-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. Full mass-weighted force constant matrix: Low frequencies --- -9.5005 -0.0007 -0.0003 0.0003 7.2160 11.2470 Low frequencies --- 70.6610 150.9759 205.6411 Diagonal vibrational polarizability: 8.3093286 16.8692995 14.2295061 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 70.6602 150.9670 205.6408 Red. masses -- 3.7222 3.3308 4.8308 Frc consts -- 0.0109 0.0447 0.1204 IR Inten -- 3.7418 3.4732 5.7310 Dip. str. -- 211.2604 91.7827 111.1807 Rot. str. -- -30.1568 3.8726 -7.3545 E-M angle -- 149.2770 81.0591 95.8229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.10 -0.04 0.00 0.07 0.20 0.00 0.01 2 6 0.01 -0.01 -0.08 -0.04 -0.01 0.19 0.10 0.10 0.04 3 6 0.03 -0.01 -0.16 -0.01 0.00 0.03 -0.05 0.05 0.00 4 6 0.02 0.01 -0.06 0.01 0.01 -0.16 -0.07 -0.12 -0.04 5 6 0.00 0.02 0.11 0.00 0.02 -0.18 0.02 -0.20 -0.02 6 6 -0.02 0.02 0.19 -0.02 0.02 -0.13 0.15 -0.16 -0.02 7 6 0.00 0.04 0.16 -0.01 0.03 0.01 0.03 -0.07 0.04 8 6 -0.04 -0.22 -0.06 0.19 -0.15 0.10 -0.10 0.10 0.01 9 8 0.03 0.15 -0.17 -0.08 0.09 0.01 -0.24 0.21 -0.03 10 1 -0.04 0.00 0.16 -0.06 0.00 0.16 0.32 0.04 0.03 11 1 0.01 -0.02 -0.15 -0.06 -0.02 0.39 0.12 0.21 0.07 12 1 0.05 -0.01 -0.30 0.00 -0.02 0.09 -0.15 0.14 0.01 13 1 0.04 0.01 -0.12 0.02 0.02 -0.22 -0.18 -0.16 -0.06 14 1 -0.03 0.02 0.30 -0.03 0.03 -0.17 0.25 -0.25 0.00 15 1 0.01 0.14 0.42 -0.08 0.08 0.21 0.22 0.02 0.15 16 1 -0.06 -0.30 0.04 0.23 -0.23 0.38 0.06 0.34 0.09 17 1 -0.08 -0.41 -0.24 0.37 -0.26 -0.10 -0.29 -0.07 -0.07 4 5 6 A A A Frequencies -- 344.4751 398.6229 417.4093 Red. masses -- 3.4120 6.2000 3.0014 Frc consts -- 0.2385 0.5804 0.3081 IR Inten -- 1.4764 1.9411 0.2919 Dip. str. -- 17.0984 19.4268 2.7899 Rot. str. -- 7.9864 3.4099 -0.0302 E-M angle -- 51.8312 75.0064 91.9218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.07 0.06 0.05 0.07 -0.01 0.00 0.21 2 6 -0.04 0.02 -0.17 0.20 -0.08 -0.08 -0.01 0.00 0.00 3 6 -0.07 0.02 0.06 0.20 -0.07 0.04 0.01 0.00 -0.21 4 6 -0.08 -0.02 0.15 0.18 0.05 0.09 -0.02 0.00 0.21 5 6 -0.01 -0.05 -0.04 0.00 0.15 -0.08 0.00 -0.01 0.00 6 6 -0.04 -0.05 0.16 0.07 0.18 0.05 0.01 -0.01 -0.22 7 6 0.04 0.01 -0.18 -0.17 -0.07 -0.12 0.00 0.00 0.00 8 6 0.25 0.01 0.00 -0.11 -0.09 -0.01 0.00 0.01 0.00 9 8 -0.05 0.05 -0.05 -0.36 -0.08 0.00 0.02 0.00 0.00 10 1 0.01 0.00 0.12 -0.10 0.00 0.14 -0.02 0.00 0.45 11 1 -0.02 0.05 -0.40 0.19 -0.16 -0.18 0.00 0.01 0.01 12 1 -0.09 0.03 0.09 0.23 -0.09 0.08 0.02 0.00 -0.45 13 1 -0.13 -0.03 0.26 0.35 0.11 0.21 -0.05 0.00 0.45 14 1 -0.03 -0.06 0.26 0.07 0.17 0.11 0.03 0.00 -0.45 15 1 0.05 0.02 -0.16 -0.28 -0.10 -0.13 0.01 0.00 0.00 16 1 0.30 -0.05 0.25 -0.04 -0.06 0.18 -0.01 0.01 -0.02 17 1 0.49 0.01 -0.11 -0.01 -0.12 -0.08 -0.01 0.01 0.01 7 8 9 A A A Frequencies -- 546.3854 585.9513 631.4750 Red. masses -- 3.0863 4.0735 6.4595 Frc consts -- 0.5428 0.8240 1.5176 IR Inten -- 9.0004 11.5675 0.0095 Dip. str. -- 65.7156 78.7566 0.0602 Rot. str. -- 0.8869 12.9389 -0.2059 E-M angle -- 86.9595 69.5761 132.2103 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.13 -0.10 -0.08 0.00 -0.20 0.28 -0.01 2 6 0.00 0.00 0.18 -0.20 0.02 -0.02 0.02 0.15 0.00 3 6 0.01 -0.01 -0.13 0.03 0.12 0.00 0.30 0.19 0.02 4 6 0.00 0.00 0.05 0.06 0.20 0.00 0.19 -0.25 0.01 5 6 -0.02 0.01 0.28 0.20 0.02 0.02 -0.01 -0.14 0.00 6 6 0.00 0.01 0.04 -0.03 -0.01 0.00 -0.28 -0.17 -0.02 7 6 -0.02 -0.01 -0.10 0.20 -0.24 0.04 0.02 0.00 0.00 8 6 0.11 0.02 -0.02 0.01 0.00 -0.02 0.00 -0.02 -0.01 9 8 -0.10 -0.02 -0.04 -0.12 -0.03 -0.02 -0.02 -0.02 0.01 10 1 0.02 0.01 -0.47 -0.02 -0.05 0.01 -0.03 0.34 0.00 11 1 -0.01 -0.01 0.22 -0.21 -0.03 -0.02 -0.07 -0.27 -0.01 12 1 0.04 -0.01 -0.47 0.20 -0.04 0.01 0.19 0.30 0.02 13 1 0.03 0.00 -0.24 -0.04 0.17 0.00 0.03 -0.30 0.00 14 1 0.02 0.02 -0.26 -0.20 0.15 -0.02 -0.17 -0.27 0.00 15 1 0.03 -0.04 -0.20 0.22 -0.21 0.11 0.03 -0.01 -0.01 16 1 0.12 -0.06 0.16 0.26 0.43 -0.02 0.00 -0.01 0.00 17 1 0.31 0.05 -0.09 -0.38 -0.20 -0.03 -0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 713.5270 766.7873 772.3477 Red. masses -- 2.0077 3.0697 1.7261 Frc consts -- 0.6022 1.0634 0.6067 IR Inten -- 26.5460 4.2837 49.1393 Dip. str. -- 148.4215 22.2871 253.8185 Rot. str. -- -2.6589 11.2489 20.8921 E-M angle -- 92.7156 49.8222 74.0436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.15 -0.06 0.18 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.09 0.13 -0.04 0.01 -0.01 0.00 0.11 3 6 -0.01 0.00 0.15 -0.08 -0.13 0.00 0.00 0.00 0.01 4 6 0.01 0.00 -0.09 -0.07 -0.09 0.00 0.00 0.00 0.09 5 6 -0.01 0.00 0.13 -0.08 0.02 -0.01 0.01 0.00 -0.18 6 6 0.01 0.00 -0.10 -0.03 0.17 0.00 0.00 -0.01 0.08 7 6 0.00 0.00 0.00 0.08 -0.17 0.04 0.00 -0.01 -0.01 8 6 0.01 0.00 0.00 0.09 0.05 0.04 -0.03 -0.02 0.02 9 8 -0.01 0.00 0.00 0.03 -0.01 -0.07 0.03 0.02 0.02 10 1 0.01 0.00 -0.14 -0.29 0.11 -0.03 0.05 0.00 -0.52 11 1 0.04 0.00 -0.57 0.13 -0.07 -0.01 0.03 0.00 -0.53 12 1 0.01 0.00 -0.15 -0.22 -0.01 -0.04 0.05 -0.01 -0.56 13 1 0.04 -0.01 -0.53 0.03 -0.06 0.00 0.01 0.00 -0.15 14 1 0.03 0.01 -0.50 0.04 0.11 0.01 0.01 0.00 -0.10 15 1 0.02 0.00 -0.02 0.09 -0.08 0.26 -0.05 0.02 0.06 16 1 0.00 -0.02 0.02 0.35 0.53 -0.05 -0.03 0.02 -0.05 17 1 0.05 0.01 -0.01 -0.34 -0.15 0.03 -0.13 -0.06 0.03 13 14 15 A A A Frequencies -- 848.8281 866.0162 901.6109 Red. masses -- 5.6005 1.2730 4.2284 Frc consts -- 2.3775 0.5625 2.0252 IR Inten -- 31.7272 0.5520 47.5526 Dip. str. -- 149.1144 2.5428 210.4081 Rot. str. -- -9.0160 2.9606 8.1277 E-M angle -- 97.7525 26.8567 86.8985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.01 0.00 -0.07 -0.05 0.11 -0.01 2 6 0.02 0.01 0.04 0.00 0.00 0.00 0.04 -0.01 -0.03 3 6 -0.06 -0.04 -0.02 -0.01 0.00 0.07 -0.08 -0.07 -0.01 4 6 -0.02 -0.03 -0.03 -0.01 0.00 0.08 -0.03 -0.03 0.02 5 6 0.01 0.01 -0.05 0.00 0.00 0.00 0.06 -0.02 0.02 6 6 -0.01 -0.01 0.02 0.01 0.00 -0.07 -0.01 0.06 0.02 7 6 0.15 0.28 0.27 0.01 0.02 0.02 0.21 0.01 -0.14 8 6 0.11 -0.01 -0.32 0.01 0.00 -0.03 -0.11 -0.18 -0.15 9 8 -0.18 -0.21 0.06 -0.01 -0.02 0.00 -0.01 0.13 0.27 10 1 0.02 0.01 -0.25 -0.03 0.00 0.50 -0.16 0.07 0.04 11 1 0.05 0.07 -0.20 0.00 0.00 0.03 0.02 -0.01 0.21 12 1 -0.12 0.01 0.02 0.03 -0.01 -0.47 -0.16 -0.02 0.05 13 1 -0.02 -0.03 0.27 0.04 -0.01 -0.52 -0.01 -0.03 -0.17 14 1 0.01 -0.01 -0.10 -0.02 -0.02 0.48 0.00 0.07 -0.15 15 1 0.05 0.24 0.28 0.00 0.03 0.04 0.31 -0.12 -0.51 16 1 0.29 0.25 -0.18 0.03 0.02 -0.01 -0.15 -0.27 -0.05 17 1 0.13 0.26 -0.04 0.01 0.02 0.00 -0.09 -0.24 -0.20 16 17 18 A A A Frequencies -- 931.6935 981.0765 1003.3819 Red. masses -- 1.3728 1.3485 1.4186 Frc consts -- 0.7021 0.7647 0.8415 IR Inten -- 1.5077 0.0307 10.0371 Dip. str. -- 6.4558 0.1247 39.9070 Rot. str. -- -4.1604 -0.2133 8.4870 E-M angle -- 156.0660 166.8884 42.0773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.01 0.00 -0.08 0.02 -0.04 -0.07 2 6 0.01 0.00 -0.10 0.00 0.00 -0.02 0.01 0.00 0.08 3 6 0.01 0.01 -0.02 -0.01 0.00 0.10 0.02 0.02 -0.05 4 6 -0.01 0.00 0.10 0.01 0.00 -0.08 0.00 0.01 0.00 5 6 -0.01 0.01 -0.06 0.00 0.00 -0.01 -0.04 0.02 0.04 6 6 -0.01 -0.02 0.09 -0.01 0.00 0.09 -0.02 -0.03 0.03 7 6 -0.02 0.02 0.01 0.00 0.00 0.01 -0.03 0.04 -0.07 8 6 0.01 0.00 0.00 0.00 0.00 0.01 0.03 -0.04 -0.02 9 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.02 0.01 0.05 10 1 0.03 -0.01 -0.05 -0.03 0.00 0.42 0.01 -0.04 0.47 11 1 -0.04 0.01 0.56 0.00 0.00 0.13 0.06 0.03 -0.46 12 1 0.01 0.01 0.11 0.03 0.00 -0.56 -0.01 0.03 0.34 13 1 0.05 0.00 -0.55 -0.04 0.00 0.44 0.01 0.02 -0.08 14 1 0.02 0.01 -0.52 0.01 0.03 -0.51 0.00 -0.04 -0.23 15 1 -0.09 0.06 0.15 0.01 -0.01 -0.02 -0.18 0.09 0.15 16 1 0.06 0.11 -0.05 -0.02 -0.02 0.00 0.22 0.31 -0.07 17 1 -0.09 -0.01 0.03 0.01 0.01 0.00 -0.30 -0.20 -0.03 19 20 21 A A A Frequencies -- 1006.9022 1013.9071 1054.8738 Red. masses -- 1.4569 6.0226 2.1272 Frc consts -- 0.8703 3.6478 1.3947 IR Inten -- 10.3012 0.6410 3.5027 Dip. str. -- 40.8139 2.5221 13.2468 Rot. str. -- 6.2116 0.4544 -0.5770 E-M angle -- 67.8151 63.1155 101.5846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.06 -0.02 0.08 0.00 0.02 0.17 0.00 2 6 -0.01 0.00 0.05 0.36 -0.08 0.02 -0.14 0.03 -0.01 3 6 -0.02 -0.02 -0.05 -0.04 -0.06 0.00 -0.06 -0.17 0.00 4 6 0.00 -0.01 0.04 -0.11 0.38 -0.01 0.07 0.05 0.00 5 6 0.05 -0.02 -0.04 0.04 -0.01 -0.01 0.01 0.00 0.01 6 6 0.01 0.03 0.05 -0.25 -0.30 -0.02 0.03 -0.08 0.01 7 6 0.04 -0.04 0.08 0.02 -0.02 0.02 -0.02 0.02 -0.03 8 6 -0.03 0.05 0.02 -0.01 0.02 0.01 0.00 0.00 0.01 9 8 -0.02 -0.01 -0.05 0.00 0.00 -0.02 0.00 -0.01 0.00 10 1 -0.08 0.03 0.37 0.01 0.07 -0.02 0.40 0.31 0.06 11 1 0.01 -0.03 -0.36 0.37 -0.09 0.05 -0.16 0.05 -0.02 12 1 -0.05 -0.02 0.33 0.00 -0.08 -0.01 0.21 -0.43 0.02 13 1 0.01 -0.02 -0.25 -0.05 0.41 -0.02 0.39 0.15 0.04 14 1 0.00 0.08 -0.30 -0.22 -0.34 0.00 0.29 -0.31 -0.02 15 1 0.20 -0.09 -0.13 0.02 -0.05 -0.04 -0.08 0.06 0.11 16 1 -0.25 -0.35 0.06 -0.09 -0.13 0.02 0.01 0.04 -0.03 17 1 0.33 0.23 0.04 0.12 0.08 0.02 -0.06 -0.02 0.03 22 23 24 A A A Frequencies -- 1095.4736 1110.1124 1151.8489 Red. masses -- 1.1922 1.5494 1.3964 Frc consts -- 0.8430 1.1250 1.0915 IR Inten -- 3.0215 4.9536 1.6476 Dip. str. -- 11.0035 17.8018 5.7065 Rot. str. -- -1.8173 -1.4705 -3.6103 E-M angle -- 125.9353 101.7724 133.7494 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.03 0.05 0.00 -0.01 0.02 0.00 2 6 0.00 0.02 0.00 -0.03 -0.08 0.00 0.00 -0.02 0.00 3 6 -0.02 -0.02 0.00 0.08 0.05 0.01 0.00 0.00 0.00 4 6 0.02 -0.02 0.01 -0.09 0.06 0.00 -0.02 0.00 0.00 5 6 0.00 0.02 -0.02 -0.05 -0.04 -0.01 0.04 -0.01 0.01 6 6 -0.03 -0.01 0.00 0.10 0.01 0.01 0.03 0.00 0.00 7 6 -0.01 0.04 0.07 -0.02 0.01 0.04 0.02 0.07 -0.02 8 6 -0.04 0.03 0.01 -0.02 0.00 -0.04 0.08 0.10 0.06 9 8 0.03 -0.03 -0.02 0.02 0.00 0.01 -0.03 -0.06 -0.01 10 1 0.10 0.01 0.01 -0.20 0.00 0.00 -0.08 0.00 -0.01 11 1 0.02 0.14 0.00 -0.12 -0.52 -0.01 -0.02 -0.12 0.00 12 1 -0.05 0.01 0.00 0.28 -0.12 0.02 0.01 -0.01 0.00 13 1 0.11 0.01 -0.03 -0.38 -0.02 -0.04 -0.16 -0.04 -0.01 14 1 -0.08 0.03 -0.02 0.42 -0.28 -0.02 0.05 -0.02 0.01 15 1 -0.03 -0.22 -0.56 0.01 -0.06 -0.15 0.05 0.09 0.01 16 1 0.19 0.19 0.50 0.14 0.16 0.19 -0.31 -0.44 -0.15 17 1 -0.04 -0.33 -0.36 0.10 -0.01 -0.11 -0.50 -0.52 -0.27 25 26 27 A A A Frequencies -- 1171.1133 1191.8318 1209.3031 Red. masses -- 1.3313 1.1055 1.1344 Frc consts -- 1.0758 0.9252 0.9774 IR Inten -- 1.9133 0.2962 0.4100 Dip. str. -- 6.5178 0.9916 1.3525 Rot. str. -- -0.1159 0.0473 0.7885 E-M angle -- 90.6300 83.1436 69.5177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.05 -0.02 0.00 0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.01 0.06 0.00 0.01 0.00 0.00 3 6 -0.01 0.00 0.00 0.03 -0.03 0.00 0.03 -0.04 0.00 4 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.02 0.00 5 6 0.02 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.03 0.00 7 6 0.01 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 8 6 -0.08 0.09 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 9 8 0.03 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.01 -0.01 -0.48 -0.16 -0.03 0.40 0.14 0.02 11 1 0.01 0.02 0.00 0.14 0.65 0.01 0.01 0.01 0.00 12 1 -0.05 0.04 -0.01 0.35 -0.31 0.03 0.35 -0.33 0.03 13 1 0.03 0.00 0.02 -0.14 -0.05 -0.01 -0.52 -0.17 -0.03 14 1 -0.01 0.01 0.00 0.15 -0.14 0.00 -0.38 0.35 0.00 15 1 -0.04 0.22 0.64 0.00 0.00 0.00 -0.07 0.01 0.05 16 1 -0.03 -0.06 0.46 -0.01 -0.01 0.00 0.02 0.03 0.03 17 1 0.28 -0.11 -0.44 0.00 0.00 0.00 0.02 0.01 -0.01 28 29 30 A A A Frequencies -- 1227.1274 1289.3132 1341.3130 Red. masses -- 2.7023 1.6760 2.5239 Frc consts -- 2.3975 1.6415 2.6753 IR Inten -- 4.8632 7.8200 7.6288 Dip. str. -- 15.8102 24.1966 22.6900 Rot. str. -- -7.9046 16.1739 8.0120 E-M angle -- 116.1979 64.3843 45.8606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 -0.01 -0.03 0.00 0.00 -0.10 -0.08 -0.01 2 6 0.02 0.00 0.00 0.00 0.02 0.00 0.02 0.06 0.00 3 6 -0.08 -0.04 -0.01 0.00 -0.03 0.00 0.10 -0.09 0.01 4 6 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.08 -0.05 0.00 5 6 0.28 -0.01 0.03 0.06 0.06 0.00 -0.03 0.25 0.00 6 6 0.07 -0.04 0.00 0.02 -0.03 0.00 0.01 -0.04 0.00 7 6 -0.05 0.12 -0.06 -0.06 -0.10 0.08 0.13 0.00 -0.03 8 6 -0.08 -0.07 0.08 0.08 0.06 -0.10 -0.05 -0.01 0.05 9 8 0.00 -0.03 -0.06 0.01 0.07 0.05 -0.02 -0.02 -0.03 10 1 -0.37 -0.02 -0.03 0.02 0.02 0.00 0.52 0.11 0.04 11 1 -0.01 -0.09 0.00 -0.01 0.00 0.00 0.02 0.07 0.00 12 1 -0.34 0.18 -0.03 -0.15 0.10 -0.01 -0.23 0.21 -0.02 13 1 -0.37 -0.16 -0.02 -0.14 -0.07 -0.02 -0.34 -0.14 -0.02 14 1 0.00 0.04 0.01 0.07 -0.08 0.00 0.37 -0.38 0.01 15 1 -0.36 0.10 0.02 -0.78 -0.34 -0.05 0.12 0.02 0.03 16 1 0.16 0.28 0.23 -0.07 -0.13 -0.27 -0.06 -0.06 0.14 17 1 -0.03 0.13 0.26 0.10 -0.01 -0.20 0.00 0.07 0.13 31 32 33 A A A Frequencies -- 1363.0317 1430.4015 1495.4429 Red. masses -- 2.1684 1.7601 1.9610 Frc consts -- 2.3736 2.1218 2.5838 IR Inten -- 0.7108 18.9465 11.3488 Dip. str. -- 2.0803 52.8418 30.2754 Rot. str. -- -0.4848 -5.5872 -1.1338 E-M angle -- 92.5079 105.7508 92.4226 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.01 0.08 -0.01 0.01 0.11 -0.04 0.01 2 6 -0.03 -0.17 0.00 0.01 0.01 0.00 0.03 0.12 0.00 3 6 -0.07 0.05 -0.01 -0.05 0.06 0.00 -0.12 0.01 -0.01 4 6 0.16 0.04 0.01 -0.01 -0.04 0.00 0.07 -0.06 0.01 5 6 -0.01 -0.04 0.00 -0.06 0.01 0.01 0.04 0.14 0.00 6 6 -0.14 0.11 -0.01 -0.05 0.01 0.00 -0.09 -0.03 -0.01 7 6 0.01 0.00 0.00 0.20 0.03 -0.03 -0.05 -0.03 0.01 8 6 0.00 0.00 0.01 -0.04 0.00 0.04 -0.01 -0.01 0.02 9 8 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.00 0.00 0.01 10 1 0.22 0.06 0.02 -0.14 -0.09 -0.01 -0.28 -0.18 -0.02 11 1 0.09 0.40 0.01 -0.04 -0.22 0.00 -0.11 -0.54 -0.01 12 1 -0.14 0.12 -0.01 0.25 -0.21 0.02 0.18 -0.28 0.01 13 1 -0.54 -0.19 -0.04 0.17 0.01 0.02 -0.18 -0.16 -0.02 14 1 0.40 -0.39 0.00 0.01 -0.05 0.01 0.08 -0.20 0.00 15 1 -0.03 -0.01 0.00 -0.72 -0.17 0.04 0.32 0.06 -0.02 16 1 -0.01 0.00 -0.01 -0.09 -0.16 0.26 0.01 0.14 -0.27 17 1 0.00 0.00 0.00 -0.12 0.11 0.21 0.21 -0.09 -0.19 34 35 36 A A A Frequencies -- 1532.8604 1540.6171 1639.3952 Red. masses -- 1.3338 2.2939 5.5577 Frc consts -- 1.8464 3.2078 8.8007 IR Inten -- 8.6706 11.1219 0.2311 Dip. str. -- 22.5658 28.8000 0.5623 Rot. str. -- -14.2225 -1.4645 0.0675 E-M angle -- 145.0637 98.8329 88.1535 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.14 0.08 0.01 -0.10 -0.18 -0.01 2 6 -0.01 0.04 0.00 -0.11 0.01 -0.01 0.07 0.35 0.00 3 6 -0.01 -0.03 0.00 0.10 -0.12 0.01 0.03 -0.22 0.00 4 6 0.04 0.01 0.00 0.07 0.08 0.00 0.14 0.17 0.01 5 6 -0.01 0.03 0.00 -0.15 0.03 -0.01 -0.07 -0.31 0.00 6 6 -0.01 -0.02 0.00 0.04 -0.11 0.00 -0.06 0.21 0.00 7 6 -0.06 -0.04 0.01 0.07 0.00 -0.01 0.03 0.04 -0.01 8 6 0.06 0.02 -0.11 -0.02 0.00 0.04 -0.01 0.00 0.02 9 8 0.02 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 10 1 -0.12 -0.05 -0.01 -0.46 -0.10 -0.03 0.21 -0.10 0.02 11 1 -0.04 -0.10 0.00 -0.12 0.05 -0.01 -0.11 -0.46 -0.01 12 1 -0.06 0.01 0.00 -0.37 0.29 -0.03 -0.26 0.02 -0.02 13 1 -0.14 -0.05 -0.01 -0.41 -0.07 -0.03 -0.30 0.04 -0.02 14 1 -0.04 0.00 -0.01 -0.36 0.24 -0.01 0.27 -0.09 0.01 15 1 0.17 0.02 0.01 -0.04 -0.03 0.00 -0.23 -0.03 0.00 16 1 0.05 -0.32 0.57 -0.03 0.07 -0.14 -0.01 0.02 -0.03 17 1 -0.50 0.22 0.39 0.14 -0.06 -0.10 0.03 -0.02 -0.02 37 38 39 A A A Frequencies -- 1661.3218 3091.8786 3119.7067 Red. masses -- 5.5168 1.0499 1.0894 Frc consts -- 8.9711 5.9136 6.2469 IR Inten -- 4.2736 35.6473 32.5936 Dip. str. -- 10.2624 45.9951 41.6798 Rot. str. -- -0.2920 2.0622 -5.6182 E-M angle -- 101.9575 88.4027 98.5588 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.13 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.24 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.31 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.14 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.01 0.00 0.01 0.00 0.00 0.02 -0.08 0.03 8 6 0.00 0.00 0.00 -0.03 -0.01 0.05 0.00 0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.27 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.14 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.17 0.26 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 0.20 0.02 0.00 0.00 0.00 0.01 -0.03 0.00 14 1 0.25 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.03 0.01 -0.02 0.07 -0.03 -0.23 0.90 -0.35 16 1 0.01 0.03 -0.02 0.59 -0.36 -0.16 -0.01 0.00 0.00 17 1 0.01 0.00 -0.01 -0.24 0.47 -0.45 0.04 -0.07 0.07 40 41 42 A A A Frequencies -- 3175.2524 3183.1511 3186.5006 Red. masses -- 1.0870 1.0873 1.1214 Frc consts -- 6.4570 6.4909 6.7084 IR Inten -- 9.6320 0.4899 37.4235 Dip. str. -- 12.1017 0.6140 46.8531 Rot. str. -- -0.5639 0.1007 -5.6084 E-M angle -- 94.2122 83.1117 92.6229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.07 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.07 -0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.18 0.00 -0.21 0.65 -0.01 -0.01 0.02 0.00 11 1 0.25 -0.05 0.02 0.52 -0.11 0.04 0.03 -0.01 0.00 12 1 -0.31 -0.35 -0.02 -0.07 -0.07 0.00 0.00 0.00 0.00 13 1 -0.25 0.78 -0.03 0.12 -0.38 0.01 0.01 -0.03 0.00 14 1 -0.04 -0.05 0.00 -0.19 -0.21 -0.02 0.00 0.00 0.00 15 1 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.01 -0.07 0.03 16 1 0.01 -0.01 0.00 -0.02 0.01 0.01 0.59 -0.34 -0.16 17 1 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.23 -0.48 0.47 43 44 45 A A A Frequencies -- 3192.8299 3202.5778 3209.6339 Red. masses -- 1.0913 1.0939 1.0980 Frc consts -- 6.5544 6.6103 6.6643 IR Inten -- 27.3045 34.3914 17.6948 Dip. str. -- 34.1166 42.8408 21.9937 Rot. str. -- -1.1201 0.8020 1.8545 E-M angle -- 91.6449 88.4294 81.1207 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 2 6 0.04 -0.01 0.00 0.03 -0.01 0.00 -0.05 0.01 0.00 3 6 -0.04 -0.04 0.00 0.03 0.04 0.00 -0.02 -0.03 0.00 4 6 0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.02 0.00 0.04 0.04 0.00 0.03 0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.14 0.44 -0.01 0.06 -0.16 0.00 0.15 -0.48 0.01 11 1 -0.43 0.09 -0.03 -0.40 0.09 -0.03 0.53 -0.11 0.04 12 1 0.39 0.43 0.02 -0.35 -0.39 -0.02 0.26 0.30 0.02 13 1 -0.10 0.32 -0.01 0.06 -0.18 0.01 -0.04 0.13 0.00 14 1 -0.25 -0.28 -0.02 -0.47 -0.52 -0.04 -0.35 -0.38 -0.03 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 120.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.514651613.520651906.88269 X 0.99991 -0.00770 -0.01128 Y 0.00751 0.99984 -0.01641 Z 0.01140 0.01632 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20845 0.05368 0.04542 Rotational constants (GHZ): 4.34339 1.11851 0.94644 Zero-point vibrational energy 365008.0 (Joules/Mol) 87.23901 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.66 217.21 295.87 495.62 573.53 (Kelvin) 600.56 786.13 843.05 908.55 1026.60 1103.23 1111.23 1221.27 1246.00 1297.22 1340.50 1411.55 1443.64 1448.71 1458.78 1517.73 1576.14 1597.20 1657.25 1684.97 1714.78 1739.92 1765.56 1855.03 1929.85 1961.10 2058.03 2151.61 2205.44 2216.60 2358.72 2390.27 4448.52 4488.56 4568.47 4579.84 4584.66 4593.76 4607.79 4617.94 Zero-point correction= 0.139024 (Hartree/Particle) Thermal correction to Energy= 0.146196 Thermal correction to Enthalpy= 0.147141 Thermal correction to Gibbs Free Energy= 0.106976 Sum of electronic and zero-point Energies= -384.734150 Sum of electronic and thermal Energies= -384.726978 Sum of electronic and thermal Enthalpies= -384.726034 Sum of electronic and thermal Free Energies= -384.766198 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.740 27.850 84.533 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.263 Rotational 0.889 2.981 28.638 Vibrational 89.962 21.889 15.632 Vibration 1 0.598 1.968 4.135 Vibration 2 0.618 1.902 2.660 Vibration 3 0.640 1.832 2.082 Vibration 4 0.723 1.587 1.191 Vibration 5 0.765 1.473 0.968 Vibration 6 0.780 1.432 0.901 Vibration 7 0.902 1.148 0.552 Vibration 8 0.943 1.062 0.474 Q Log10(Q) Ln(Q) Total Bot 0.622826D-49 -49.205633 -113.300157 Total V=0 0.550720D+15 14.740931 33.942248 Vib (Bot) 0.297604D-62 -62.526361 -143.972267 Vib (Bot) 1 0.291854D+01 0.465165 1.071083 Vib (Bot) 2 0.134276D+01 0.127998 0.294726 Vib (Bot) 3 0.967513D+00 -0.014343 -0.033027 Vib (Bot) 4 0.537506D+00 -0.269617 -0.620815 Vib (Bot) 5 0.447581D+00 -0.349129 -0.803899 Vib (Bot) 6 0.421496D+00 -0.375206 -0.863945 Vib (Bot) 7 0.288215D+00 -0.540283 -1.244048 Vib (Bot) 8 0.258508D+00 -0.587526 -1.352830 Vib (V=0) 0.263150D+02 1.420203 3.270138 Vib (V=0) 1 0.346106D+01 0.539209 1.241574 Vib (V=0) 2 0.193283D+01 0.286194 0.658985 Vib (V=0) 3 0.158907D+01 0.201144 0.463151 Vib (V=0) 4 0.123411D+01 0.091353 0.210347 Vib (V=0) 5 0.117107D+01 0.068581 0.157914 Vib (V=0) 6 0.115396D+01 0.062189 0.143196 Vib (V=0) 7 0.107712D+01 0.032264 0.074291 Vib (V=0) 8 0.106287D+01 0.026481 0.060976 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517058D+08 7.713539 17.761080 Rotational 0.404752D+06 5.607189 12.911029 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010397 0.000006838 0.000006583 2 6 0.000003886 -0.000001794 0.000001913 3 6 -0.000009574 0.000003361 0.000002304 4 6 0.000005631 0.000000254 -0.000006562 5 6 0.000004363 -0.000001730 -0.000002125 6 6 -0.000014916 0.000008406 0.000005928 7 6 -0.000035825 -0.000028522 -0.000013601 8 6 0.000016526 -0.000006997 0.000004898 9 8 0.000017850 0.000012344 0.000014640 10 1 0.000001082 0.000002522 0.000010495 11 1 -0.000001716 0.000006183 0.000004657 12 1 -0.000006594 0.000003956 -0.000003540 13 1 -0.000003394 -0.000000526 -0.000005984 14 1 0.000008159 -0.000003429 0.000006170 15 1 0.000006536 0.000002631 -0.000008686 16 1 -0.000001659 0.000003188 -0.000013828 17 1 -0.000000752 -0.000006688 -0.000003260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035825 RMS 0.000009775 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022787 RMS 0.000004801 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00273 0.01638 0.01756 0.01758 0.02080 Eigenvalues --- 0.02391 0.02474 0.02660 0.02772 0.02801 Eigenvalues --- 0.02858 0.03382 0.05112 0.09890 0.10507 Eigenvalues --- 0.11055 0.11096 0.11581 0.12022 0.12369 Eigenvalues --- 0.12853 0.13579 0.18952 0.19233 0.19441 Eigenvalues --- 0.19965 0.23013 0.25466 0.25922 0.29400 Eigenvalues --- 0.31548 0.33939 0.34631 0.35086 0.35641 Eigenvalues --- 0.35651 0.35939 0.36019 0.36153 0.36603 Eigenvalues --- 0.41731 0.42384 0.47006 0.47095 0.50969 Angle between quadratic step and forces= 65.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015922 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64193 0.00000 0.00000 0.00001 0.00001 2.64194 R2 2.63497 -0.00001 0.00000 -0.00002 -0.00002 2.63495 R3 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R4 2.63919 -0.00001 0.00000 -0.00001 -0.00001 2.63918 R5 2.05209 0.00000 0.00000 0.00000 0.00000 2.05210 R6 2.63824 0.00000 0.00000 0.00001 0.00001 2.63826 R7 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R8 2.64570 0.00000 0.00000 0.00000 0.00000 2.64569 R9 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R10 2.64780 0.00001 0.00000 0.00002 0.00002 2.64782 R11 2.81900 0.00000 0.00000 -0.00003 -0.00003 2.81897 R12 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R13 2.79071 0.00000 0.00000 0.00001 0.00001 2.79072 R14 2.72200 0.00002 0.00000 0.00011 0.00011 2.72211 R15 2.06197 0.00000 0.00000 -0.00001 -0.00001 2.06195 R16 2.71151 0.00001 0.00000 0.00000 0.00000 2.71151 R17 2.05962 0.00000 0.00000 0.00000 0.00000 2.05963 R18 2.05953 0.00000 0.00000 0.00001 0.00001 2.05953 A1 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A2 2.09496 0.00000 0.00000 -0.00003 -0.00003 2.09494 A3 2.09011 0.00000 0.00000 0.00003 0.00003 2.09014 A4 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A5 2.09702 0.00000 0.00000 -0.00001 -0.00001 2.09700 A6 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A7 2.09610 0.00000 0.00000 -0.00001 -0.00001 2.09609 A8 2.09673 0.00000 0.00000 -0.00001 -0.00001 2.09672 A9 2.09033 0.00000 0.00000 0.00002 0.00002 2.09035 A10 2.10099 0.00000 0.00000 -0.00001 -0.00001 2.10098 A11 2.09358 0.00000 0.00000 0.00001 0.00001 2.09359 A12 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A13 2.08230 0.00000 0.00000 0.00002 0.00002 2.08231 A14 2.09189 -0.00001 0.00000 -0.00004 -0.00004 2.09185 A15 2.10890 0.00001 0.00000 0.00003 0.00003 2.10892 A16 2.09937 0.00000 0.00000 -0.00001 -0.00001 2.09936 A17 2.10742 0.00001 0.00000 0.00006 0.00006 2.10749 A18 2.07624 0.00000 0.00000 -0.00005 -0.00005 2.07619 A19 2.12691 0.00001 0.00000 0.00004 0.00004 2.12695 A20 2.04682 0.00001 0.00000 0.00004 0.00004 2.04686 A21 2.01090 0.00000 0.00000 0.00007 0.00007 2.01097 A22 2.04572 -0.00001 0.00000 -0.00008 -0.00008 2.04564 A23 1.99225 -0.00001 0.00000 -0.00011 -0.00011 1.99214 A24 2.09201 0.00002 0.00000 0.00012 0.00012 2.09213 A25 2.06991 -0.00001 0.00000 -0.00009 -0.00009 2.06982 A26 2.01784 0.00000 0.00000 0.00007 0.00007 2.01790 A27 2.01268 0.00000 0.00000 0.00003 0.00003 2.01271 A28 2.02072 -0.00001 0.00000 -0.00008 -0.00008 2.02064 D1 0.00544 0.00000 0.00000 0.00004 0.00004 0.00547 D2 3.14036 0.00000 0.00000 0.00002 0.00002 3.14039 D3 -3.13120 0.00000 0.00000 0.00004 0.00004 -3.13116 D4 0.00373 0.00000 0.00000 0.00003 0.00003 0.00375 D5 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D6 -3.12237 0.00000 0.00000 -0.00001 -0.00001 -3.12238 D7 3.13718 0.00000 0.00000 0.00000 0.00000 3.13718 D8 0.01429 0.00000 0.00000 -0.00002 -0.00002 0.01427 D9 -0.00182 0.00000 0.00000 -0.00005 -0.00005 -0.00187 D10 3.13340 0.00000 0.00000 -0.00001 -0.00001 3.13338 D11 -3.13675 0.00000 0.00000 -0.00004 -0.00004 -3.13679 D12 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00154 D13 -0.00778 0.00000 0.00000 0.00002 0.00002 -0.00775 D14 3.13450 0.00000 0.00000 -0.00001 -0.00001 3.13450 D15 3.14017 0.00000 0.00000 -0.00001 -0.00001 3.14016 D16 -0.00074 0.00000 0.00000 -0.00004 -0.00004 -0.00078 D17 0.01363 0.00000 0.00000 0.00002 0.00002 0.01365 D18 -3.11303 0.00000 0.00000 0.00002 0.00002 -3.11301 D19 -3.12864 0.00000 0.00000 0.00005 0.00005 -3.12860 D20 0.02788 0.00000 0.00000 0.00005 0.00005 0.02793 D21 -0.01001 0.00000 0.00000 -0.00003 -0.00003 -0.01004 D22 3.11321 0.00000 0.00000 -0.00001 -0.00001 3.11320 D23 3.11651 0.00000 0.00000 -0.00004 -0.00004 3.11647 D24 -0.04346 0.00000 0.00000 -0.00002 -0.00002 -0.04348 D25 2.27032 0.00000 0.00000 -0.00026 -0.00026 2.27006 D26 -2.81418 0.00000 0.00000 -0.00026 -0.00026 -2.81444 D27 -0.39302 0.00000 0.00000 -0.00030 -0.00030 -0.39332 D28 -0.85611 0.00000 0.00000 -0.00026 -0.00026 -0.85636 D29 0.34258 0.00000 0.00000 -0.00026 -0.00026 0.34232 D30 2.76374 0.00000 0.00000 -0.00030 -0.00030 2.76344 D31 -2.64247 0.00000 0.00000 0.00007 0.00007 -2.64240 D32 0.01306 -0.00001 0.00000 -0.00008 -0.00008 0.01298 D33 0.01189 0.00000 0.00000 0.00015 0.00015 0.01204 D34 2.66741 0.00000 0.00000 0.00000 0.00000 2.66742 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-6.913944D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.398 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3966 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3961 -DE/DX = 0.0 ! ! R7 R(3,12) 1.086 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0871 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4012 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4918 -DE/DX = 0.0 ! ! R12 R(6,14) 1.0855 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4768 -DE/DX = 0.0 ! ! R14 R(7,9) 1.4404 -DE/DX = 0.0 ! ! R15 R(7,15) 1.0911 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4349 -DE/DX = 0.0 ! ! R17 R(8,16) 1.0899 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2122 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.0326 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.7545 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7155 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.1502 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.1332 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0979 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.134 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.7671 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.378 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.9532 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.6688 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3068 -DE/DX = 0.0 ! ! A14 A(4,5,7) 119.8566 -DE/DX = 0.0 ! ! A15 A(6,5,7) 120.831 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2853 -DE/DX = 0.0 ! ! A17 A(1,6,14) 120.7463 -DE/DX = 0.0 ! ! A18 A(5,6,14) 118.9599 -DE/DX = 0.0 ! ! A19 A(5,7,8) 121.8629 -DE/DX = 0.0 ! ! A20 A(5,7,9) 117.2742 -DE/DX = 0.0 ! ! A21 A(5,7,15) 115.2161 -DE/DX = 0.0 ! ! A22 A(8,7,15) 117.2111 -DE/DX = 0.0 ! ! A23 A(9,7,15) 114.1476 -DE/DX = 0.0 ! ! A24 A(7,8,16) 119.8634 -DE/DX = 0.0 ! ! A25 A(7,8,17) 118.5972 -DE/DX = 0.0 ! ! A26 A(9,8,16) 115.6137 -DE/DX = 0.0 ! ! A27 A(9,8,17) 115.318 -DE/DX = 0.0 ! ! A28 A(16,8,17) 115.7786 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.3114 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.9296 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.4047 -DE/DX = 0.0 ! ! D4 D(10,1,2,11) 0.2135 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0299 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -178.8983 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 179.7469 -DE/DX = 0.0 ! ! D8 D(10,1,6,14) 0.8186 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1043 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 179.5304 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -179.7226 -DE/DX = 0.0 ! ! D12 D(11,2,3,12) -0.0879 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.4455 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 179.5938 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 179.9184 -DE/DX = 0.0 ! ! D16 D(12,3,4,13) -0.0423 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.7811 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -178.3633 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -179.2581 -DE/DX = 0.0 ! ! D20 D(13,4,5,7) 1.5974 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.5733 -DE/DX = 0.0 ! ! D22 D(4,5,6,14) 178.374 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) 178.5626 -DE/DX = 0.0 ! ! D24 D(7,5,6,14) -2.4901 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) 130.0799 -DE/DX = 0.0 ! ! D26 D(4,5,7,9) -161.2407 -DE/DX = 0.0 ! ! D27 D(4,5,7,15) -22.5182 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) -49.0513 -DE/DX = 0.0 ! ! D29 D(6,5,7,9) 19.6282 -DE/DX = 0.0 ! ! D30 D(6,5,7,15) 158.3506 -DE/DX = 0.0 ! ! D31 D(5,7,8,16) -151.4022 -DE/DX = 0.0 ! ! D32 D(5,7,8,17) 0.7482 -DE/DX = 0.0 ! ! D33 D(15,7,8,16) 0.6811 -DE/DX = 0.0 ! ! D34 D(15,7,8,17) 152.8315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-34-2\Freq\RB3LYP\6-31G(d,p)\C8H8O1\SCAN-USER-1\21-Mar- 2014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ,p) Freq\\S styrene oxide\\0,1\C,-0.9337919481,1.1622577796,-0.0066913 853\C,-1.4441395738,-0.138460739,-0.053721626\C,-0.5682253061,-1.22623 96764,-0.0531481943\C,0.8109854132,-1.0145073796,-0.0079911345\C,1.326 7551752,0.286581461,0.0275947636\C,0.4437313931,1.3744555417,0.0340719 402\C,2.8030955415,0.5001548966,0.0387594302\C,3.4625514577,1.43551429 6,-0.8945654421\O,3.281038915,1.783397106,0.4856108183\H,-1.6105625873 ,2.0117370955,0.0028596395\H,-2.5171503635,-0.3025877347,-0.0842894863 \H,-0.9574962709,-2.2397131273,-0.0818312579\H,1.4904513944,-1.8630709 833,-0.0009734101\H,0.8489596694,2.3800214245,0.0886525367\H,3.3924010 326,-0.3452561363,0.3973645112\H,4.492301824,1.2574803141,-1.204103160 4\H,2.8447242336,1.9905558615,-1.6002585428\\Version=ES64L-G09RevD.01\ State=1-A\HF=-384.8731742\RMSD=3.080e-09\RMSF=9.775e-06\ZeroPoint=0.13 90242\Thermal=0.1461965\Dipole=-0.1300591,-0.5488044,-0.6458981\Dipole Deriv=0.0496549,-0.0977442,-0.0025547,-0.1190645,0.086597,0.010989,0.0 004214,0.0040106,-0.1177553,0.0714298,0.0160696,0.0183822,0.0289416,-0 .085932,0.0030437,0.0086152,0.0018704,-0.1255289,-0.0145607,0.0672612, 0.0022005,0.0937214,0.1302786,0.0058718,0.0107257,0.0060067,-0.1183059 ,-0.0895068,-0.1429544,0.027165,-0.1244045,0.0439513,-0.0049679,-0.014 5572,-0.004382,-0.1397182,0.2054638,0.1102998,-0.0589094,0.1253066,-0. 0886876,0.0066213,-0.0954138,0.00268,-0.0125445,-0.1485982,0.0378508,0 .0215622,0.0556712,0.0488221,0.0108409,0.0436087,0.029927,-0.1360502,0 .5631283,0.0494446,0.0410238,-0.0442592,0.4566971,-0.007666,0.2841921, 0.1456757,0.2745986,0.2849914,-0.0909574,0.0132059,0.0450174,0.2430866 ,0.0857254,-0.0439757,-0.0113777,0.4443151,-0.6154678,-0.1118501,-0.03 75371,-0.1717817,-0.6466938,-0.2526689,-0.1977559,-0.2953499,-0.685616 9,-0.0192193,0.0982445,0.0019827,0.1122397,-0.0505247,-0.0040255,-0.00 44827,-0.0069015,0.1230279,-0.1367682,-0.0343856,-0.0058893,-0.0330375 ,0.0730658,-0.0016886,-0.0080248,-0.0022099,0.1258948,0.0425702,-0.073 1096,-0.000686,-0.0825082,-0.1112326,-0.0046235,-0.0044334,-0.0043074, 0.1241658,-0.014186,0.1227089,-0.0075937,0.0983493,-0.0313483,0.000037 6,-0.0041084,0.0023215,0.1230336,0.100295,-0.0706761,-0.0045418,-0.059 1795,-0.0517332,0.0008077,0.0053723,-0.0093974,0.1223425,-0.0861831,0. 025167,-0.0265167,0.060779,-0.1076265,0.0561991,-0.0399351,0.0653301,0 .0589544,-0.1770352,0.0132214,0.0853324,-0.0340725,0.0530428,0.0175121 ,0.0662142,0.0248814,-0.00733,-0.0160082,0.0814095,-0.0666258,0.048281 3,0.0382374,0.0779917,-0.0064627,0.0512226,-0.0534827\Polar=133.857557 5,8.5223695,112.4258162,-4.1234415,-4.0238176,48.2625845\AAT=0.0222477 ,0.0089218,-0.34479,0.0143731,0.0044511,-0.3629375,-0.4276747,-0.42214 46,-0.056938,-0.0061063,0.007203,0.0187889,0.0145072,0.0351538,-0.2223 457,0.1163729,-0.6440492,-0.0189368,-0.0252651,0.0038781,0.4328763,-0. 0098668,0.009069,-0.1840638,0.5614836,-0.2644697,0.0362283,-0.0122606, -0.0537691,0.25382,-0.0161942,-0.0081238,0.153067,0.4962439,0.2615055, 0.0194823,-0.0124245,0.0022839,-0.1329804,-0.0046137,-0.0425537,0.7727 375,-0.0323085,0.2928502,-0.0095705,0.0366461,0.0035288,-0.3809723,-0. 0098456,-0.0093727,0.02973,-0.522128,0.1254595,-0.0167067,0.0111702,0. 072108,-0.0051187,-0.2138053,0.0408127,0.298142,-0.137701,0.2202599,0. 072495,0.0192987,-0.0638658,-0.2781152,0.1373373,-0.1342845,0.2811805, 0.3794956,-0.5200739,0.0880581,-0.2126569,-0.3324568,0.4831635,0.12653 09,0.3775485,-0.914703,-0.4177174,0.6147199,-0.2479181,-0.0000321,-0.0 005386,-0.1461601,0.0027524,0.0052354,-0.0108805,-0.0663027,0.0370795, 0.0000651,0.0024994,-0.0081954,0.0051004,0.0005158,0.0008369,-0.144373 6,-0.0183014,0.019362,-0.0038609,0.0003653,-0.0043388,0.1413334,0.0040 393,-0.0071163,0.0059777,0.0209251,0.052751,0.0015685,-0.0047159,0.000 797,0.0550595,-0.005396,0.0014537,0.1122275,0.0113582,0.0965626,-0.000 3147,0.017677,0.0241306,-0.1647266,0.0103112,-0.0136347,0.0742582,-0.0 677755,0.1011282,-0.0017051,0.0353857,0.0851149,0.0999013,-0.0156055,- 0.032456,-0.0073517,-0.0281295,-0.059286,0.0422191,0.0809316,0.0224476 ,0.0834425,0.047801,-0.0609597,0.0626566,-0.0038868,-0.0372228,-0.0267 442,0.0319955,0.0739254,0.0227003,0.0470488,-0.1633839,0.0057614,0.025 569,0.1324855,0.1295127\GPTens=5.9176481,-9.8206314,-36.5643282,2.6271 56,-13.9178746,49.4009516,-4.1915568,22.401816,8.643419\OptRot=-1.9521 545,2.9924103,4.4725595,2.9924103,3.5321849,-2.0790638,4.4725595,-2.07 90638,-0.9368379\DQPolar=-110.2103968,45.6810713,64.5293255,-23.775248 8,-41.2753592,-11.2489178,37.0702463,-77.6735623,40.6033161,-95.349169 6,-23.5020192,-2.5038083,-10.8232294,18.3959902,-7.5727608,-26.2423125 ,50.4721093,25.4891147\PG=C01 [X(C8H8O1)]\NImag=0\\0.69947845,-0.03649 418,0.71097315,0.01294743,0.01575936,0.13396346,-0.15619769,-0.1034391 9,-0.00486361,0.74221746,-0.03698628,-0.30826662,-0.00793593,0.0102589 2,0.66579872,-0.00307855,-0.00901849,-0.06164017,0.01617486,0.01282270 ,0.13236980,0.06215679,0.04279474,0.00216601,-0.21135727,0.06969405,-0 .00198034,0.67675517,-0.00616575,-0.05496853,-0.00156720,0.13614405,-0 .25659220,-0.00063359,0.02383800,0.73380095,0.00133605,-0.00012221,0.0 0732433,-0.00095474,-0.00207861,-0.06128846,0.01553423,0.01239893,0.13 310697,-0.04194201,-0.03341574,-0.00147785,-0.04211935,0.06591891,-0.0 0016539,-0.33505011,-0.06508654,-0.00912845,0.70589688,-0.03211348,-0. 02705954,-0.00135788,0.01666434,0.04827970,0.00146810,0.00098881,-0.13 270528,-0.00169048,-0.03353828,0.69982907,-0.00224729,-0.00189834,-0.0 0695059,-0.00109515,0.00321395,0.00704877,-0.00784177,-0.00338219,-0.0 6029416,0.01606089,0.00773984,0.13244054,-0.04283654,0.01743417,-0.000 73006,0.00023358,0.01098859,0.00078330,-0.01043694,-0.03615199,-0.0004 4393,-0.15056555,-0.09509747,-0.00559352,0.64696398,0.06536450,0.04899 848,0.00305803,0.01108332,-0.06800076,-0.00118059,-0.08414540,0.016743 56,-0.00149139,-0.03249346,-0.29997504,-0.00320205,-0.00492223,0.68899 303,0.00022916,0.00050234,0.00555061,-0.00011811,-0.00075140,-0.006599 75,-0.00228743,-0.00026661,0.00596842,-0.00388810,-0.00640552,-0.06365 843,0.00602885,0.00550295,0.16197048,-0.34033435,0.00035476,-0.0069124 6,-0.01033791,-0.08383752,-0.00283937,-0.05884905,0.02315747,-0.001163 96,0.05994124,0.04030708,0.00323107,-0.19593222,0.06243916,0.00072954, 0.69354740,-0.06546312,-0.13322115,-0.00352775,-0.03547341,0.01709069, -0.00042883,0.02263100,-0.00968655,0.00059006,-0.00489926,-0.05287225, -0.00173228,0.12164157,-0.24690580,-0.00166359,0.03516048,0.71777424,- 0.00838058,-0.00169020,-0.05999273,-0.00132817,-0.00252257,0.00689024, -0.00139152,0.00066417,-0.00675992,0.00212654,0.00033743,0.00825038,0. 00184685,-0.00452068,-0.06447603,0.01384420,0.02129609,0.13386037,0.00 262641,0.00258177,-0.00012072,-0.00110761,0.00031719,-0.00010123,0.004 26522,0.00100499,-0.00120686,-0.01421085,-0.01302720,0.00047228,-0.223 39983,-0.00195484,0.00184508,-0.03064855,0.00561910,-0.00147325,0.5664 8842,0.00438063,-0.00542344,-0.00112355,-0.00109504,-0.00168945,0.0000 4211,-0.00050812,-0.00421091,-0.00019416,-0.03294973,-0.00563692,0.000 59334,0.00461419,-0.09100553,0.00772245,0.02129523,0.01424266,-0.00151 800,-0.01885268,0.60030868,-0.00065287,0.00029575,0.00671797,0.0012054 0,-0.00030599,-0.00087190,-0.00122556,-0.00062987,0.00684978,0.0007264 0,0.00073090,0.00375458,-0.00616445,0.00171421,-0.06516830,-0.00033979 ,0.00022567,0.00113547,0.01402329,-0.15564170,0.29908652,0.00081403,0. 00035420,-0.00119656,0.00007616,-0.00114137,0.00019050,-0.00172424,0.0 0038642,-0.00147365,0.00054970,0.00245413,0.00067315,-0.01546649,-0.01 082903,0.02663047,-0.00166685,-0.00182828,0.00023282,-0.09571928,-0.06 334330,0.05414980,0.62428946,-0.00096975,-0.00055118,0.00011279,0.0010 7966,0.00044122,0.00000258,-0.00057222,-0.00059938,-0.00027417,0.00036 346,0.00159942,0.00059374,-0.01334639,-0.00769072,-0.00214278,0.004532 43,-0.00066725,-0.00009939,-0.04259166,-0.11804407,0.09749635,-0.09262 628,0.34976585,0.00014060,-0.00014324,-0.00027523,-0.00021007,0.000126 84,0.00001145,0.00031505,-0.00062431,0.00008996,-0.00172643,-0.0003336 6,-0.00054425,0.00043596,-0.00273901,0.00197297,-0.00080262,0.00095433 ,0.00068990,0.07835778,0.15384362,-0.10761590,-0.04900513,-0.16773528, 0.54361821,0.00019978,-0.00181416,0.00066543,-0.00042964,-0.00006763,- 0.00014651,-0.00017800,-0.00193889,0.00126167,-0.00602262,0.00240361,- 0.00136567,-0.00816871,-0.03412982,-0.02036570,0.00018524,0.00055605,0 .00018585,-0.06932703,-0.02501575,-0.01696583,-0.05524183,0.01629378,0 .00354964,0.11960161,-0.00092943,0.00076889,0.00045717,-0.00001955,0.0 0055136,-0.00010211,0.00052488,-0.00076682,0.00067414,-0.00292211,0.00 245820,-0.00212627,-0.01333530,-0.01219936,-0.00437240,0.00355369,-0.0 0325361,0.00241770,-0.03997519,-0.18150817,-0.03117410,0.02919653,-0.0 4145964,-0.07321401,0.03947023,0.24921611,-0.00048396,-0.00049813,-0.0 0006917,-0.00090905,0.00069204,-0.00004773,0.00121333,0.00047849,0.000 27307,-0.00040664,-0.00051371,0.00012713,0.00256215,0.00432017,0.00123 140,-0.00014405,-0.00099594,0.00115809,-0.03887218,-0.07540383,-0.0438 9547,0.02493288,-0.02936449,-0.21649769,-0.00023522,0.11259951,0.29496 481,-0.16805354,0.13605589,0.00078815,0.01102035,-0.01073842,-0.000108 50,-0.00009730,-0.00263122,-0.00023414,-0.00048667,-0.00095615,-0.0000 0338,-0.00501600,-0.00257112,-0.00028365,-0.01444560,0.02601019,0.0004 7760,0.00006032,0.00172806,0.00002073,-0.00001644,0.00010578,-0.000117 40,-0.00005496,-0.00027903,-0.00006581,0.17545144,0.13603492,-0.230690 86,-0.00270192,0.02067993,-0.01736534,-0.00011493,-0.00377366,-0.00381 434,-0.00041348,-0.00091108,-0.00004834,-0.00000216,-0.00172346,0.0011 6724,-0.00020586,-0.00510715,0.00746427,0.00005887,-0.00031310,0.00025 932,-0.00007589,0.00004101,-0.00005509,0.00003381,0.00012543,0.0000299 7,0.00003863,-0.14627828,0.24241227,0.00076119,-0.00286087,-0.03682790 ,0.00080689,-0.00064849,0.00286449,-0.00020831,-0.00037009,0.00701910, -0.00014891,-0.00008712,-0.00050393,-0.00060737,-0.00006779,0.00754915 ,-0.00035925,0.00050463,0.00278243,0.00011348,0.00016619,0.00031306,0. 00000981,0.00001555,-0.00003835,-0.00004388,-0.00010894,-0.00000537,-0 .00079425,0.00307008,0.02597064,-0.00688171,0.00130653,-0.00019283,-0. 33312562,-0.04185253,-0.00846812,-0.01454173,-0.00599276,-0.00052406,- 0.00011430,0.00366758,-0.00011943,0.00059997,0.00029847,0.00003573,0.0 0135363,-0.00212165,-0.00018393,0.00019214,0.00001876,0.00005249,-0.00 000850,0.00000084,-0.00006981,-0.00019818,-0.00007613,-0.00000274,0.00 074575,-0.00029828,0.00011506,0.35254234,-0.03024492,0.00066002,-0.000 77344,-0.04186123,-0.06622367,-0.00174545,0.02556290,0.00817736,0.0007 2769,0.00262214,-0.00370205,-0.00014339,0.00032654,-0.00124121,-0.0000 2089,-0.00105244,-0.00526351,-0.00034931,-0.00001972,0.00004928,0.0000 2499,-0.00000196,-0.00001076,-0.00004858,-0.00009353,0.00014789,0.0000 3509,0.00037075,0.00088156,0.00014073,0.04498858,0.06551835,-0.0010661 5,-0.00017502,0.00251879,-0.00835678,-0.00173627,-0.03614158,0.0000476 1,0.00007947,0.00259111,-0.00011745,-0.00007609,0.00723181,-0.00009196 ,-0.00011295,-0.00064952,-0.00004840,-0.00038976,0.00708129,0.00024223 ,0.00004306,-0.00099597,0.00013534,0.00007376,-0.00000135,-0.00009084, -0.00013026,-0.00003308,0.00011925,0.00014148,-0.00390232,0.00926308,0 .00204699,0.02575853,-0.00228779,0.00310669,-0.00016986,0.01134458,0.0 1977201,0.00057593,-0.09565077,-0.09342256,-0.00338554,-0.00631928,-0. 03046211,-0.00079074,-0.00570305,0.00060456,-0.00023823,-0.00096197,0. 00065802,-0.00003361,0.00072977,-0.00114698,-0.00004379,-0.00012506,-0 .00003768,-0.00017872,-0.00064928,-0.00042605,0.00005080,0.00044269,0. 00106886,0.00004617,0.00080294,-0.00040164,0.00011481,0.09743055,0.004 24494,-0.00165341,-0.00005909,-0.01168944,-0.01760721,-0.00067182,-0.0 9345541,-0.30341413,-0.00729430,0.00086447,-0.00051895,-0.00003598,-0. 00043022,0.00190172,-0.00016063,0.00064000,0.00039947,0.00007119,0.000 42022,-0.00008749,0.00012410,-0.00004721,0.00006008,-0.00006636,-0.000 18482,-0.00013760,-0.00005591,-0.00059912,-0.00104927,-0.00006294,0.00 025693,0.00082632,0.00009478,0.10048701,0.32057529,-0.00013281,-0.0000 3788,0.00711614,0.00008233,0.00000025,0.00284991,-0.00350395,-0.007099 49,-0.03659002,-0.00006345,-0.00085980,0.00255056,-0.00045113,-0.00034 130,0.00728574,-0.00011878,0.00006680,-0.00057069,0.00008913,-0.000090 42,0.00028417,-0.00007187,-0.00003447,0.00008190,0.00011406,0.00015083 ,-0.00006107,0.00000346,0.00001761,0.00026820,0.00012465,0.00008879,-0 .00399580,0.00381154,0.00800783,0.02600090,-0.00044008,-0.00081420,-0. 00002087,-0.00486590,-0.00277882,-0.00039726,-0.01420456,0.02650269,0. 00018626,-0.16711858,0.13363105,-0.00218087,0.01043910,-0.00904352,0.0 0012132,-0.00030424,-0.00246455,-0.00034309,0.00043205,-0.00196271,0.0 0014951,0.00004977,-0.00007227,0.00012321,0.00020273,0.00061846,0.0000 8897,0.00006423,0.00017743,0.00004465,-0.00088222,0.00134364,-0.000053 70,0.00090277,-0.00029676,0.00013315,0.17557234,-0.00097250,-0.0000706 0,-0.00004805,-0.00156506,0.00123945,-0.00009358,-0.00513259,0.0075024 2,-0.00012416,0.13412837,-0.22852858,0.00107079,0.02007019,-0.01807816 ,0.00038095,-0.00384103,-0.00393577,-0.00023285,0.00199221,0.00000456, 0.00048469,-0.00012827,0.00005645,-0.00007431,-0.00022429,0.00045647,- 0.00014596,0.00016352,0.00002283,0.00001975,-0.00030225,0.00024040,0.0 0000952,0.00031552,0.00079195,0.00006633,-0.14434296,0.24127748,-0.000 07480,-0.00008958,-0.00047989,-0.00045237,-0.00017133,0.00719866,-0.00 047780,0.00095965,0.00259987,-0.00221988,0.00114755,-0.03600740,0.0002 0022,-0.00091048,0.00305875,-0.00000879,-0.00042474,0.00643060,0.00077 872,-0.00017066,-0.00362992,0.00048355,0.00021638,-0.00009679,-0.00029 747,-0.00020991,0.00000161,0.00002857,0.00004144,-0.00122497,-0.000047 04,0.00005710,0.00028795,0.00014808,0.00007036,-0.00401351,0.00235063, -0.00100862,0.02538165,-0.00594855,-0.02956886,-0.00138950,-0.00534280 ,0.00062250,-0.00037293,-0.00089294,0.00057778,0.00001556,-0.00279301, 0.00283715,-0.00012942,0.01277329,0.01789672,0.00027744,-0.09717519,-0 .09610364,-0.00479479,-0.00024917,0.00042372,0.00086266,-0.00086676,0. 00101965,0.00078970,-0.00102819,-0.00042205,-0.00048637,0.00095810,0.0 0031296,0.00021894,-0.00043571,-0.00147086,-0.00006333,0.00014600,-0.0 0011874,0.00003310,0.00035987,0.00115896,-0.00000541,0.10014693,0.0009 0705,0.00045244,-0.00006045,-0.00028789,0.00183650,-0.00036067,0.00067 013,0.00040166,0.00003039,0.00420734,-0.00173523,-0.00027831,-0.009760 83,-0.01909366,-0.00093245,-0.09552099,-0.30107523,-0.01376527,-0.0019 5736,-0.00183204,-0.00036515,0.00036429,-0.00030005,-0.00068067,-0.001 47638,0.00190631,0.00073409,-0.00025079,0.00076456,0.00025268,0.000119 01,-0.00007890,-0.00000971,-0.00011317,-0.00005195,0.00006193,-0.00061 795,-0.00101035,-0.00003142,0.10327299,0.31950317,-0.00005858,-0.00033 516,0.00264985,-0.00015080,-0.00015670,0.00735512,0.00002136,-0.000000 96,-0.00051222,-0.00026612,0.00002494,0.00631839,-0.00077804,-0.000294 41,0.00352946,-0.00511884,-0.01512744,-0.03758009,0.00049488,0.0006715 5,-0.00324322,0.00110079,-0.00031225,0.00039872,-0.00082829,-0.0002880 6,-0.00075469,0.00009640,0.00013031,-0.00416071,-0.00000193,-0.0000112 8,0.00026551,0.00003279,0.00001560,-0.00117806,0.00004347,0.00000341,0 .00037506,0.00537136,0.01570259,0.02723683,-0.00026625,0.00157547,0.00 066107,0.00009431,-0.00020591,-0.00009912,-0.00020459,-0.00022876,0.00 022962,0.00062872,0.00200311,0.00072878,-0.01480548,0.02351020,-0.0093 5558,-0.00448359,-0.00344345,-0.00087356,-0.14066341,0.11596672,-0.056 26956,0.00524931,-0.01174457,0.00420771,0.00758860,-0.00959467,0.00602 899,-0.00054482,-0.00005113,0.00004376,-0.00003119,-0.00007923,-0.0000 5512,-0.00006410,-0.00006296,-0.00000622,-0.00024166,-0.00132552,-0.00 042643,0.00025401,0.00014800,-0.00018660,0.14750800,-0.00032269,0.0002 0137,0.00009740,-0.00007346,0.00025977,-0.00003950,0.00048618,0.000044 72,-0.00054579,-0.00118302,0.00090918,-0.00017930,-0.00294572,0.005202 58,-0.00026328,-0.00118148,-0.00005967,0.00028585,0.11600677,-0.197937 38,0.07133333,0.00166703,-0.00830228,-0.00205453,0.00351532,-0.0283458 7,0.00869817,-0.00005927,-0.00000357,0.00002308,0.00000815,0.00000926, 0.00010192,0.00003773,0.00001142,0.00000629,0.00006484,0.00000225,0.00 040873,-0.00025180,0.00013505,-0.00014408,-0.11574922,0.22715688,0.000 54339,0.00029525,0.00006693,0.00000300,-0.00037156,0.00006342,-0.00017 389,-0.00003862,-0.00021669,-0.00002839,-0.00016607,0.00004821,0.00427 737,-0.00000698,0.00196208,-0.00028198,0.00029080,0.00084584,-0.055925 81,0.07638709,-0.07707613,-0.01744370,0.01876670,-0.00946078,0.0125091 3,-0.01896047,0.00916977,0.00002997,-0.00000507,-0.00012326,0.00000548 ,-0.00001285,0.00001128,0.00000329,-0.00000291,-0.00001136,-0.00019855 ,-0.00024494,0.00006166,-0.00022789,0.00000301,-0.00009449,0.05493969, -0.07791728,0.07354324,0.00032905,0.00003419,-0.00002797,-0.00014165,- 0.00034402,-0.00000215,-0.00034546,0.00011944,-0.00007591,0.00005091,0 .00050108,0.00015359,0.00014096,-0.00045604,0.00083454,-0.00038582,-0. 00028949,0.00020885,-0.00746206,0.00545669,-0.00003433,-0.30802155,0.0 4733697,0.06314776,0.00894491,-0.00213043,0.00662602,-0.00004206,0.000 03044,-0.00000238,-0.00003094,-0.00001570,0.00000265,-0.00004368,-0.00 003638,-0.00002170,0.00003043,-0.00004600,0.00003013,0.00011222,-0.000 04936,-0.00007920,0.00060131,0.00001951,0.00005025,0.31720111,0.000271 27,0.00012665,-0.00031250,-0.00031610,-0.00028652,0.00003273,-0.000157 28,0.00019827,-0.00026630,-0.00025694,0.00018596,0.00009690,0.00097435 ,0.00005897,0.00380855,-0.00097275,-0.00034321,0.00002113,-0.02606090, 0.00622505,0.00284289,0.04548034,-0.05298429,-0.00280510,0.01616854,-0 .00107489,-0.00721403,-0.00005469,0.00003213,0.00001160,-0.00001992,0. 00000118,0.00003950,-0.00004600,-0.00004177,-0.00002878,0.00003658,-0. 00003553,0.00011627,-0.00024798,0.00015448,0.00011291,0.00079542,0.000 11648,-0.00147288,-0.04985288,0.04784055,0.00005629,0.00005797,0.00021 003,0.00009272,-0.00005028,-0.00002566,-0.00004746,0.00000405,-0.00009 710,0.00022838,0.00000188,0.00010550,-0.00072161,-0.00036848,0.0003922 8,0.00024794,0.00001134,0.00022814,0.00387751,-0.00319470,-0.00789185, 0.05773952,-0.00671033,-0.06348985,0.03077359,-0.00160877,-0.01712327, 0.00002728,-0.00001255,0.00001031,0.00001593,0.00000467,-0.00002202,0. 00002224,0.00001821,-0.00001349,-0.00002371,-0.00002086,0.00003908,-0. 00015410,0.00004109,-0.00026458,0.00064156,0.00052229,0.00059536,-0.07 586820,0.00858385,0.07843367,-0.00041601,-0.00005207,-0.00012582,0.000 03902,0.00038036,0.00003488,0.00035577,-0.00011238,0.00002785,-0.00032 511,-0.00026326,0.00004748,0.00117993,-0.00065146,-0.00019534,0.000497 83,-0.00018957,-0.00012022,0.00799347,-0.00900969,0.01050593,-0.152171 43,0.09122826,-0.09895724,0.00457556,-0.00325385,0.00010290,0.00001450 ,-0.00001481,0.00000440,0.00001332,0.00002670,0.00001877,0.00000569,0. 00000748,-0.00002152,0.00000398,0.00005168,-0.00000992,-0.00001809,0.0 0034592,0.00030733,-0.00061918,-0.00003888,0.00191864,-0.01093766,0.01 425895,-0.01690788,0.14980843,-0.00054121,-0.00027566,-0.00001698,-0.0 0008984,0.00053435,0.00002134,0.00055400,-0.00011079,0.00007384,-0.000 44854,-0.00047936,-0.00032829,0.00166399,0.00112465,-0.00073182,0.0000 7307,0.00031267,-0.00045418,0.01681041,-0.01371416,0.01291982,0.090001 75,-0.12125831,0.09556046,-0.01358768,0.01321078,-0.01340419,-0.000016 08,-0.00000734,0.00000197,-0.00000133,0.00000848,-0.00000041,0.0000058 0,-0.00000447,0.00002548,0.00001904,0.00006473,-0.00000074,0.00006151, 0.00002322,0.00000902,-0.00151348,0.00059980,0.00345678,-0.00027803,-0 .00017352,0.00272062,-0.09271338,0.12014495,0.00016148,-0.00004154,0.0 0011759,0.00007366,-0.00012664,-0.00003659,-0.00015954,0.00002816,-0.0 0006404,0.00049485,0.00003970,0.00008287,-0.00055264,0.00064076,0.0000 8070,0.00008553,0.00035060,0.00002671,-0.00259434,-0.00213238,-0.00775 289,-0.09708772,0.08939531,-0.14884293,-0.00871997,0.01599595,-0.02843 834,0.00001571,-0.00000037,0.00000945,-0.00000254,-0.00002086,-0.00000 463,0.00003485,0.00000787,-0.00000351,-0.00002311,-0.00004210,0.000017 61,0.00005498,-0.00034168,-0.00034087,-0.00020900,-0.00033330,0.000614 91,0.00505806,-0.00356673,0.00891345,0.10336975,-0.09985273,0.17562050 \\-0.00001040,-0.00000684,-0.00000658,-0.00000389,0.00000179,-0.000001 91,0.00000957,-0.00000336,-0.00000230,-0.00000563,-0.00000025,0.000006 56,-0.00000436,0.00000173,0.00000213,0.00001492,-0.00000841,-0.0000059 3,0.00003582,0.00002852,0.00001360,-0.00001653,0.00000700,-0.00000490, -0.00001785,-0.00001234,-0.00001464,-0.00000108,-0.00000252,-0.0000105 0,0.00000172,-0.00000618,-0.00000466,0.00000659,-0.00000396,0.00000354 ,0.00000339,0.00000053,0.00000598,-0.00000816,0.00000343,-0.00000617,- 0.00000654,-0.00000263,0.00000869,0.00000166,-0.00000319,0.00001383,0. 00000075,0.00000669,0.00000326\\\@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 15 minutes 1.0 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 06:43:34 2014.