Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/537438/Gau-2916.inp" -scrdir="/scratch/webmo-13362/537438/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2917. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 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=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; --------------------- Cation A C1 C8H9O(+1) --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 3 B14 4 A13 5 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.46735 B2 1.28551 B3 1.40793 B4 1.42206 B5 1.38458 B6 1.40234 B7 1.40681 B8 1.42324 B9 1.08478 B10 1.08494 B11 1.0863 B12 1.08473 B13 1.0867 B14 1.09355 B15 1.09822 B16 1.10261 B17 1.10288 A1 119.65934 A2 122.02388 A3 117.68854 A4 119.6643 A5 119.45902 A6 121.41318 A7 120.33135 A8 119.72596 A9 120.20101 A10 119.32492 A11 120.19178 A12 120.45721 A13 120.14329 A14 104.76397 A15 109.1056 A16 108.39621 D1 -179.47121 D2 179.67071 D3 179.88381 D4 0.00147 D5 -0.00222 D6 -0.1252 D7 -179.95667 D8 179.95567 D9 -179.87072 D10 179.95693 D11 179.92474 D12 -0.29229 D13 -171.35236 D14 -52.15603 D15 70.08336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4674 estimate D2E/DX2 ! ! R2 R(1,16) 1.0982 estimate D2E/DX2 ! ! R3 R(1,17) 1.1026 estimate D2E/DX2 ! ! R4 R(1,18) 1.1029 estimate D2E/DX2 ! ! R5 R(2,3) 1.2855 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,15) 1.0936 estimate D2E/DX2 ! ! R8 R(4,5) 1.4221 estimate D2E/DX2 ! ! R9 R(4,9) 1.4232 estimate D2E/DX2 ! ! R10 R(5,6) 1.3846 estimate D2E/DX2 ! ! R11 R(5,14) 1.0867 estimate D2E/DX2 ! ! R12 R(6,7) 1.4023 estimate D2E/DX2 ! ! R13 R(6,13) 1.0847 estimate D2E/DX2 ! ! R14 R(7,8) 1.4068 estimate D2E/DX2 ! ! R15 R(7,12) 1.0863 estimate D2E/DX2 ! ! R16 R(8,9) 1.3817 estimate D2E/DX2 ! ! R17 R(8,11) 1.0849 estimate D2E/DX2 ! ! R18 R(9,10) 1.0848 estimate D2E/DX2 ! ! A1 A(2,1,16) 104.764 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.1056 estimate D2E/DX2 ! ! A3 A(2,1,18) 108.3962 estimate D2E/DX2 ! ! A4 A(16,1,17) 111.2418 estimate D2E/DX2 ! ! A5 A(16,1,18) 110.9962 estimate D2E/DX2 ! ! A6 A(17,1,18) 112.0255 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.6593 estimate D2E/DX2 ! ! A8 A(2,3,4) 122.0239 estimate D2E/DX2 ! ! A9 A(2,3,15) 117.8328 estimate D2E/DX2 ! ! A10 A(4,3,15) 120.1433 estimate D2E/DX2 ! ! A11 A(3,4,5) 117.6885 estimate D2E/DX2 ! ! A12 A(3,4,9) 121.9801 estimate D2E/DX2 ! ! A13 A(5,4,9) 120.3313 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.6643 estimate D2E/DX2 ! ! A15 A(4,5,14) 119.8785 estimate D2E/DX2 ! ! A16 A(6,5,14) 120.4572 estimate D2E/DX2 ! ! A17 A(5,6,7) 119.459 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.3492 estimate D2E/DX2 ! ! A19 A(7,6,13) 120.1918 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.4132 estimate D2E/DX2 ! ! A21 A(6,7,12) 119.3249 estimate D2E/DX2 ! ! A22 A(8,7,12) 119.2618 estimate D2E/DX2 ! ! A23 A(7,8,9) 119.8847 estimate D2E/DX2 ! ! A24 A(7,8,11) 119.9139 estimate D2E/DX2 ! ! A25 A(9,8,11) 120.201 estimate D2E/DX2 ! ! A26 A(4,9,8) 119.2469 estimate D2E/DX2 ! ! A27 A(4,9,10) 119.726 estimate D2E/DX2 ! ! A28 A(8,9,10) 121.0268 estimate D2E/DX2 ! ! D1 D(16,1,2,3) -171.3524 estimate D2E/DX2 ! ! D2 D(17,1,2,3) -52.156 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 70.0834 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -179.4712 estimate D2E/DX2 ! ! D5 D(1,2,3,15) 0.4926 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 179.6707 estimate D2E/DX2 ! ! D7 D(2,3,4,9) -0.3201 estimate D2E/DX2 ! ! D8 D(15,3,4,5) -0.2923 estimate D2E/DX2 ! ! D9 D(15,3,4,9) 179.7169 estimate D2E/DX2 ! ! D10 D(3,4,5,6) 179.8838 estimate D2E/DX2 ! ! D11 D(3,4,5,14) -0.0399 estimate D2E/DX2 ! ! D12 D(9,4,5,6) -0.1252 estimate D2E/DX2 ! ! D13 D(9,4,5,14) 179.9511 estimate D2E/DX2 ! ! D14 D(3,4,9,8) -179.7589 estimate D2E/DX2 ! ! D15 D(3,4,9,10) 0.0339 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.2505 estimate D2E/DX2 ! ! D17 D(5,4,9,10) -179.9567 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0015 estimate D2E/DX2 ! ! D19 D(4,5,6,13) -179.9576 estimate D2E/DX2 ! ! D20 D(14,5,6,7) 179.9247 estimate D2E/DX2 ! ! D21 D(14,5,6,13) -0.0343 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -0.0022 estimate D2E/DX2 ! ! D23 D(5,6,7,12) -179.8707 estimate D2E/DX2 ! ! D24 D(13,6,7,8) 179.9569 estimate D2E/DX2 ! ! D25 D(13,6,7,12) 0.0884 estimate D2E/DX2 ! ! D26 D(6,7,8,9) 0.1298 estimate D2E/DX2 ! ! D27 D(6,7,8,11) 179.9247 estimate D2E/DX2 ! ! D28 D(12,7,8,9) 179.9984 estimate D2E/DX2 ! ! D29 D(12,7,8,11) -0.2068 estimate D2E/DX2 ! ! D30 D(7,8,9,4) -0.2501 estimate D2E/DX2 ! ! D31 D(7,8,9,10) 179.9599 estimate D2E/DX2 ! ! D32 D(11,8,9,4) 179.9557 estimate D2E/DX2 ! ! D33 D(11,8,9,10) 0.1656 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 89 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.467352 3 6 0 1.117083 0.000000 2.103475 4 6 0 1.175195 -0.011017 3.510166 5 6 0 2.460607 -0.017261 4.118378 6 6 0 2.565420 -0.025689 5.498962 7 6 0 1.400108 -0.027982 6.279088 8 6 0 0.122897 -0.021849 5.689329 9 6 0 0.000104 -0.016078 4.313118 10 1 0 -0.975480 -0.011950 3.838821 11 1 0 -0.762565 -0.025032 6.316257 12 1 0 1.484879 -0.032461 7.362061 13 1 0 3.540307 -0.029818 5.974593 14 1 0 3.352963 -0.014140 3.498211 15 1 0 2.039277 0.008314 1.515814 16 1 0 -1.049892 0.159674 -0.279869 17 1 0 0.639202 0.822750 -0.360894 18 1 0 0.356499 -0.983925 -0.348053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467352 0.000000 3 C 2.381697 1.285506 0.000000 4 C 3.701685 2.356755 1.407935 0.000000 5 C 4.797491 3.617018 2.421815 1.422056 0.000000 6 C 6.068000 4.778695 3.691569 2.426572 1.384583 7 C 6.433353 5.011376 4.185288 2.778093 2.406957 8 C 5.690698 4.223822 3.721187 2.419959 2.816522 9 C 4.313148 2.845812 2.475970 1.423235 2.468198 10 H 3.960840 2.564288 2.718527 2.175643 3.447444 11 H 6.362172 4.908565 4.613159 3.410170 3.901226 12 H 7.510384 6.078941 5.271533 3.864384 3.387293 13 H 6.944812 5.731482 4.567106 3.415773 2.147427 14 H 4.845621 3.920071 2.635271 2.177803 1.086700 15 H 2.540947 2.039870 1.093552 2.173580 2.636572 16 H 1.098223 2.044639 3.225151 4.398240 5.630229 17 H 1.102607 2.104277 2.641666 3.995944 4.907852 18 H 1.102878 2.095447 2.748924 4.062348 5.030976 6 7 8 9 10 6 C 0.000000 7 C 1.402339 0.000000 8 C 2.449934 1.406812 0.000000 9 C 2.826158 2.413543 1.381690 0.000000 10 H 3.910785 3.405669 2.151955 1.084776 0.000000 11 H 3.426873 2.162994 1.084939 2.143434 2.486603 12 H 2.153776 1.086295 2.157114 3.391295 4.297326 13 H 1.084733 2.161752 3.429304 3.910719 4.995415 14 H 2.150200 3.398104 3.903125 3.450470 4.341825 15 H 4.017891 4.806103 4.592564 3.461753 3.805987 16 H 6.819071 7.004115 6.086025 4.714754 4.122936 17 H 6.226402 6.737365 6.130671 4.791500 4.576192 18 H 6.323381 6.776574 6.118018 4.773915 4.499869 11 12 13 14 15 11 H 0.000000 12 H 2.478864 0.000000 13 H 4.316418 2.479891 0.000000 14 H 4.987893 4.291784 2.483507 0.000000 15 H 5.558388 5.872617 4.704811 2.378271 0.000000 16 H 6.604964 8.053637 7.760420 5.804242 3.576360 17 H 6.875175 7.816048 7.020091 4.791407 2.479022 18 H 6.825307 7.850121 7.143025 4.971221 2.700052 16 17 18 16 H 0.000000 17 H 1.816390 0.000000 18 H 1.813947 1.828704 0.000000 Stoichiometry C8H9O(1+) Framework group C1[X(C8H9O)] Deg. of freedom 48 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 -3.638612 0.023558 0.004769 2 8 0 -2.219595 0.397004 -0.002339 3 6 0 -1.320124 -0.521400 -0.005960 4 6 0 0.055074 -0.219583 -0.001785 5 6 0 0.970423 -1.307871 0.000893 6 6 0 2.332247 -1.057863 0.002583 7 6 0 2.790109 0.267624 0.001659 8 6 0 1.894692 1.352678 -0.001001 9 6 0 0.532535 1.121173 -0.000046 10 1 0 -0.174449 1.943919 -0.001405 11 1 0 2.275631 2.368541 -0.000428 12 1 0 3.859006 0.461268 0.000851 13 1 0 3.040342 -1.879596 0.003937 14 1 0 0.597779 -2.328680 0.000344 15 1 0 -1.653764 -1.562796 -0.011872 16 1 0 -4.177231 0.967528 -0.153041 17 1 0 -3.828894 -0.687076 -0.816532 18 1 0 -3.879739 -0.409030 0.990196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9239505 0.9075057 0.7702126 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.4493997495 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.94D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -385.226459077 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0099 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.41929 -10.49285 -10.42193 -10.38836 -10.38234 Alpha occ. eigenvalues -- -10.37704 -10.37537 -10.36016 -10.36013 -1.30532 Alpha occ. eigenvalues -- -1.04043 -0.97006 -0.92493 -0.90667 -0.83633 Alpha occ. eigenvalues -- -0.78382 -0.76497 -0.71045 -0.70849 -0.66683 Alpha occ. eigenvalues -- -0.65726 -0.61953 -0.61383 -0.59584 -0.58545 Alpha occ. eigenvalues -- -0.57017 -0.54100 -0.52982 -0.52565 -0.51439 Alpha occ. eigenvalues -- -0.43901 -0.42607 Alpha virt. eigenvalues -- -0.27785 -0.16941 -0.14253 -0.09549 -0.05186 Alpha virt. eigenvalues -- -0.04696 -0.03797 -0.01073 -0.00348 0.00904 Alpha virt. eigenvalues -- 0.01052 0.01329 0.03626 0.04751 0.08211 Alpha virt. eigenvalues -- 0.10878 0.13932 0.14999 0.17776 0.20991 Alpha virt. eigenvalues -- 0.31157 0.31500 0.32815 0.35312 0.35692 Alpha virt. eigenvalues -- 0.36560 0.37006 0.39662 0.40939 0.41981 Alpha virt. eigenvalues -- 0.42513 0.43060 0.45076 0.45770 0.46634 Alpha virt. eigenvalues -- 0.47847 0.49684 0.52503 0.54105 0.59922 Alpha virt. eigenvalues -- 0.62049 0.65525 0.66144 0.67922 0.68455 Alpha virt. eigenvalues -- 0.69382 0.71267 0.72013 0.75586 0.75670 Alpha virt. eigenvalues -- 0.78109 0.80299 0.82065 0.82630 0.83700 Alpha virt. eigenvalues -- 0.89982 0.92783 0.96222 0.99747 1.05343 Alpha virt. eigenvalues -- 1.07201 1.09084 1.10851 1.13310 1.18188 Alpha virt. eigenvalues -- 1.20921 1.25825 1.26466 1.28490 1.29479 Alpha virt. eigenvalues -- 1.31886 1.32920 1.38881 1.40249 1.56748 Alpha virt. eigenvalues -- 1.61460 1.62393 1.71295 1.71927 1.72183 Alpha virt. eigenvalues -- 1.75063 1.76474 1.79543 1.81230 1.86128 Alpha virt. eigenvalues -- 1.87857 1.93574 1.94966 1.95558 1.97952 Alpha virt. eigenvalues -- 1.98678 2.03007 2.06775 2.08706 2.10223 Alpha virt. eigenvalues -- 2.13809 2.14204 2.22177 2.31768 2.35104 Alpha virt. eigenvalues -- 2.41849 2.42759 2.47920 2.52069 2.55257 Alpha virt. eigenvalues -- 2.56012 2.56256 2.68473 2.75274 2.78331 Alpha virt. eigenvalues -- 3.00665 3.23070 3.77630 3.90517 3.92936 Alpha virt. eigenvalues -- 3.94723 4.02231 4.09026 4.14961 4.22801 Alpha virt. eigenvalues -- 4.52694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989016 0.180985 -0.030907 0.004149 -0.000103 0.000002 2 O 0.180985 7.974519 0.349704 -0.046117 0.001812 -0.000075 3 C -0.030907 0.349704 4.808618 0.431464 -0.034353 0.005607 4 C 0.004149 -0.046117 0.431464 4.771333 0.477979 -0.020373 5 C -0.000103 0.001812 -0.034353 0.477979 4.946149 0.535825 6 C 0.000002 -0.000075 0.005607 -0.020373 0.535825 4.837966 7 C 0.000000 0.000003 0.000405 -0.029927 -0.034781 0.527578 8 C 0.000001 0.000336 0.006633 -0.017588 -0.039981 -0.026879 9 C -0.000130 0.000318 -0.053199 0.473546 -0.049873 -0.036909 10 H -0.000186 0.006357 -0.010178 -0.041507 0.004325 0.000136 11 H -0.000000 -0.000001 -0.000178 0.003039 0.000630 0.003730 12 H -0.000000 0.000000 0.000002 0.000475 0.004573 -0.036318 13 H -0.000000 0.000000 -0.000173 0.003190 -0.033729 0.366368 14 H -0.000005 0.000086 -0.006059 -0.047396 0.361960 -0.030839 15 H -0.003790 -0.043422 0.347618 -0.050601 -0.002912 0.000136 16 H 0.382498 -0.024837 0.002500 -0.000027 0.000003 -0.000000 17 H 0.368504 -0.025409 -0.004908 -0.000195 0.000005 -0.000000 18 H 0.370736 -0.025510 -0.004162 -0.000288 0.000007 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000001 -0.000130 -0.000186 -0.000000 -0.000000 2 O 0.000003 0.000336 0.000318 0.006357 -0.000001 0.000000 3 C 0.000405 0.006633 -0.053199 -0.010178 -0.000178 0.000002 4 C -0.029927 -0.017588 0.473546 -0.041507 0.003039 0.000475 5 C -0.034781 -0.039981 -0.049873 0.004325 0.000630 0.004573 6 C 0.527578 -0.026879 -0.036909 0.000136 0.003730 -0.036318 7 C 4.838185 0.516791 -0.034751 0.004049 -0.034985 0.364474 8 C 0.516791 4.849455 0.532347 -0.033100 0.366633 -0.036484 9 C -0.034751 0.532347 4.943210 0.365185 -0.033784 0.004375 10 H 0.004049 -0.033100 0.365185 0.504202 -0.003965 -0.000127 11 H -0.034985 0.366633 -0.033784 -0.003965 0.499643 -0.004293 12 H 0.364474 -0.036484 0.004375 -0.000127 -0.004293 0.498153 13 H -0.034648 0.003708 0.000597 0.000012 -0.000120 -0.004323 14 H 0.004160 0.000157 0.004000 -0.000101 0.000013 -0.000137 15 H -0.000007 -0.000085 0.005895 0.000162 0.000002 -0.000000 16 H 0.000000 -0.000001 -0.000023 0.000003 0.000000 -0.000000 17 H -0.000000 0.000000 0.000045 0.000011 -0.000000 0.000000 18 H -0.000000 0.000000 0.000038 0.000008 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000005 -0.003790 0.382498 0.368504 0.370736 2 O 0.000000 0.000086 -0.043422 -0.024837 -0.025409 -0.025510 3 C -0.000173 -0.006059 0.347618 0.002500 -0.004908 -0.004162 4 C 0.003190 -0.047396 -0.050601 -0.000027 -0.000195 -0.000288 5 C -0.033729 0.361960 -0.002912 0.000003 0.000005 0.000007 6 C 0.366368 -0.030839 0.000136 -0.000000 -0.000000 -0.000000 7 C -0.034648 0.004160 -0.000007 0.000000 -0.000000 -0.000000 8 C 0.003708 0.000157 -0.000085 -0.000001 0.000000 0.000000 9 C 0.000597 0.004000 0.005895 -0.000023 0.000045 0.000038 10 H 0.000012 -0.000101 0.000162 0.000003 0.000011 0.000008 11 H -0.000120 0.000013 0.000002 0.000000 -0.000000 -0.000000 12 H -0.004323 -0.000137 -0.000000 -0.000000 0.000000 0.000000 13 H 0.499831 -0.004205 -0.000004 0.000000 0.000000 0.000000 14 H -0.004205 0.518420 0.005525 0.000000 -0.000000 -0.000000 15 H -0.000004 0.005525 0.514160 -0.000137 0.004667 0.002215 16 H 0.000000 0.000000 -0.000137 0.442560 -0.022106 -0.022381 17 H 0.000000 -0.000000 0.004667 -0.022106 0.488834 -0.027015 18 H 0.000000 -0.000000 0.002215 -0.022381 -0.027015 0.480368 Mulliken charges: 1 1 C -0.260771 2 O -0.348749 3 C 0.191567 4 C 0.088844 5 C -0.137535 6 C -0.125956 7 C -0.086548 8 C -0.121942 9 C -0.120887 10 H 0.204715 11 H 0.203636 12 H 0.209630 13 H 0.203495 14 H 0.194423 15 H 0.220579 16 H 0.241948 17 H 0.217568 18 H 0.225984 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.424728 2 O -0.348749 3 C 0.412146 4 C 0.088844 5 C 0.056887 6 C 0.077540 7 C 0.123082 8 C 0.081694 9 C 0.083828 Electronic spatial extent (au): = 1434.2179 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7584 Y= -1.3369 Z= 0.0069 Tot= 3.0653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5440 YY= -39.4630 ZZ= -52.3610 XY= 2.7753 XZ= -0.0257 YZ= -0.0077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.2453 YY= -5.6736 ZZ= -18.5717 XY= 2.7753 XZ= -0.0257 YZ= -0.0077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.8746 YYY= 0.2815 ZZZ= 0.4255 XYY= 3.1155 XXY= -0.6704 XXZ= 0.1585 XZZ= -11.6002 YZZ= -0.3469 YYZ= -0.3900 XYZ= 0.0933 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -922.3675 YYYY= -274.3784 ZZZZ= -56.7741 XXXY= -5.9268 XXXZ= -0.2138 YYYX= -0.4328 YYYZ= 0.0328 ZZZX= -1.7488 ZZZY= -0.0601 XXYY= -250.1180 XXZZ= -254.3869 YYZZ= -68.3288 XXYZ= -0.8409 YYXZ= 1.5924 ZZXY= 2.3620 N-N= 4.044493997495D+02 E-N=-1.691196385855D+03 KE= 3.814611689260D+02 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 -0.000529774 -0.000343728 -0.004725895 2 8 0.000797820 0.000079817 -0.000070909 3 6 -0.000477180 -0.000255834 -0.000000967 4 6 0.000068081 -0.000207074 0.000179401 5 6 -0.000141828 0.000295492 -0.000086199 6 6 -0.000068479 -0.000081071 0.000092898 7 6 0.000068966 0.000246526 -0.000060212 8 6 -0.000015028 -0.000413210 -0.000002074 9 6 0.000125612 0.000267608 -0.000028636 10 1 0.000008942 -0.000021998 0.000004037 11 1 0.000019171 0.000084745 0.000001632 12 1 -0.000005681 -0.000068658 -0.000009430 13 1 -0.000007026 -0.000031265 -0.000002537 14 1 -0.000005992 -0.000001638 0.000016321 15 1 -0.000067413 0.000133080 -0.000014578 16 1 0.007102713 -0.000883727 0.001122024 17 1 -0.004340878 -0.005651149 0.001759982 18 1 -0.002532026 0.006852085 0.001825141 ------------------------------------------------------------------- Cartesian Forces: Max 0.007102713 RMS 0.001862453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007507521 RMS 0.001448457 Search for a local minimum. Step number 1 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00801 0.01815 0.01889 0.01984 0.02010 Eigenvalues --- 0.02029 0.02047 0.02124 0.02129 0.02189 Eigenvalues --- 0.02203 0.02379 0.03206 0.10283 0.10733 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.23470 0.25000 0.25000 Eigenvalues --- 0.33366 0.33395 0.33879 0.34405 0.35197 Eigenvalues --- 0.35244 0.35404 0.35423 0.35429 0.36059 Eigenvalues --- 0.39396 0.40790 0.43643 0.44119 0.44330 Eigenvalues --- 0.46502 0.48559 0.71385 RFO step: Lambda=-5.24974161D-04 EMin= 8.00842722D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01296770 RMS(Int)= 0.00017542 Iteration 2 RMS(Cart)= 0.00020601 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77289 0.00002 0.00000 0.00005 0.00005 2.77295 R2 2.07534 -0.00720 0.00000 -0.02123 -0.02123 2.05411 R3 2.08362 -0.00731 0.00000 -0.02185 -0.02185 2.06177 R4 2.08414 -0.00751 0.00000 -0.02247 -0.02247 2.06167 R5 2.42925 -0.00039 0.00000 -0.00054 -0.00054 2.42871 R6 2.66061 0.00011 0.00000 0.00024 0.00024 2.66085 R7 2.06651 -0.00005 0.00000 -0.00014 -0.00014 2.06637 R8 2.68730 -0.00013 0.00000 -0.00031 -0.00031 2.68698 R9 2.68952 -0.00011 0.00000 -0.00026 -0.00026 2.68926 R10 2.61648 0.00003 0.00000 0.00007 0.00007 2.61656 R11 2.05357 -0.00001 0.00000 -0.00004 -0.00004 2.05353 R12 2.65004 -0.00011 0.00000 -0.00025 -0.00025 2.64979 R13 2.04985 -0.00001 0.00000 -0.00002 -0.00002 2.04983 R14 2.65849 -0.00004 0.00000 -0.00008 -0.00008 2.65841 R15 2.05280 -0.00001 0.00000 -0.00003 -0.00003 2.05277 R16 2.61102 -0.00001 0.00000 -0.00003 -0.00003 2.61099 R17 2.05024 -0.00001 0.00000 -0.00004 -0.00004 2.05019 R18 2.04993 -0.00001 0.00000 -0.00003 -0.00003 2.04990 A1 1.82848 0.00091 0.00000 0.00568 0.00566 1.83414 A2 1.90425 0.00072 0.00000 0.00441 0.00440 1.90865 A3 1.89187 0.00060 0.00000 0.00380 0.00379 1.89566 A4 1.94154 -0.00078 0.00000 -0.00495 -0.00497 1.93657 A5 1.93725 -0.00059 0.00000 -0.00347 -0.00348 1.93377 A6 1.95521 -0.00069 0.00000 -0.00435 -0.00436 1.95085 A7 2.08845 0.00057 0.00000 0.00229 0.00229 2.09074 A8 2.12972 0.00011 0.00000 0.00051 0.00050 2.13022 A9 2.05657 -0.00011 0.00000 -0.00057 -0.00057 2.05600 A10 2.09690 -0.00001 0.00000 0.00006 0.00006 2.09695 A11 2.05405 0.00001 0.00000 0.00004 0.00004 2.05409 A12 2.12895 0.00001 0.00000 0.00006 0.00006 2.12901 A13 2.10018 -0.00002 0.00000 -0.00009 -0.00010 2.10008 A14 2.08854 0.00002 0.00000 0.00009 0.00009 2.08863 A15 2.09227 -0.00000 0.00000 0.00002 0.00002 2.09229 A16 2.10237 -0.00002 0.00000 -0.00011 -0.00011 2.10227 A17 2.08495 -0.00001 0.00000 -0.00002 -0.00002 2.08494 A18 2.10049 0.00000 0.00000 0.00001 0.00001 2.10050 A19 2.09774 0.00000 0.00000 0.00000 0.00000 2.09775 A20 2.11906 -0.00001 0.00000 -0.00004 -0.00004 2.11902 A21 2.08261 0.00001 0.00000 0.00005 0.00005 2.08267 A22 2.08151 0.00000 0.00000 -0.00001 -0.00001 2.08150 A23 2.09238 -0.00001 0.00000 -0.00005 -0.00005 2.09233 A24 2.09289 -0.00001 0.00000 -0.00005 -0.00005 2.09284 A25 2.09790 0.00002 0.00000 0.00011 0.00010 2.09801 A26 2.08125 0.00003 0.00000 0.00013 0.00012 2.08138 A27 2.08961 -0.00001 0.00000 -0.00006 -0.00006 2.08955 A28 2.11232 -0.00001 0.00000 -0.00006 -0.00006 2.11226 D1 -2.99066 0.00023 0.00000 0.02225 0.02225 -2.96841 D2 -0.91029 0.00018 0.00000 0.02174 0.02174 -0.88855 D3 1.22319 0.00015 0.00000 0.02147 0.02147 1.24465 D4 -3.13236 0.00015 0.00000 0.00382 0.00382 -3.12854 D5 0.00860 0.00031 0.00000 0.01017 0.01017 0.01877 D6 3.13585 0.00020 0.00000 0.00912 0.00912 -3.13822 D7 -0.00559 0.00018 0.00000 0.00810 0.00810 0.00251 D8 -0.00510 0.00004 0.00000 0.00263 0.00262 -0.00248 D9 3.13665 0.00002 0.00000 0.00160 0.00160 3.13825 D10 3.13956 0.00005 0.00000 0.00287 0.00287 -3.14076 D11 -0.00070 0.00000 0.00000 0.00029 0.00029 -0.00041 D12 -0.00219 0.00008 0.00000 0.00387 0.00387 0.00169 D13 3.14074 0.00002 0.00000 0.00130 0.00130 -3.14115 D14 -3.13738 -0.00009 0.00000 -0.00444 -0.00444 3.14136 D15 0.00059 0.00000 0.00000 -0.00019 -0.00019 0.00040 D16 0.00437 -0.00011 0.00000 -0.00549 -0.00549 -0.00112 D17 -3.14084 -0.00002 0.00000 -0.00124 -0.00124 3.14111 D18 0.00003 -0.00003 0.00000 -0.00164 -0.00164 -0.00161 D19 -3.14085 -0.00004 0.00000 -0.00218 -0.00218 3.14015 D20 3.14028 0.00002 0.00000 0.00095 0.00095 3.14123 D21 -0.00060 0.00001 0.00000 0.00041 0.00041 -0.00019 D22 -0.00004 0.00002 0.00000 0.00105 0.00105 0.00101 D23 -3.13934 -0.00003 0.00000 -0.00150 -0.00150 -3.14083 D24 3.14084 0.00004 0.00000 0.00160 0.00160 -3.14075 D25 0.00154 -0.00002 0.00000 -0.00095 -0.00095 0.00059 D26 0.00227 -0.00006 0.00000 -0.00271 -0.00271 -0.00045 D27 3.14028 0.00002 0.00000 0.00110 0.00110 3.14138 D28 3.14156 -0.00000 0.00000 -0.00017 -0.00017 3.14140 D29 -0.00361 0.00008 0.00000 0.00365 0.00365 0.00004 D30 -0.00436 0.00010 0.00000 0.00486 0.00486 0.00050 D31 3.14089 0.00001 0.00000 0.00056 0.00056 3.14145 D32 3.14082 0.00002 0.00000 0.00104 0.00104 -3.14133 D33 0.00289 -0.00007 0.00000 -0.00327 -0.00327 -0.00038 Item Value Threshold Converged? Maximum Force 0.007508 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.063446 0.001800 NO RMS Displacement 0.012909 0.001200 NO Predicted change in Energy=-2.633872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000972 -0.001522 -0.000334 2 8 0 0.001443 0.004870 1.467029 3 6 0 1.117841 -0.000081 2.103753 4 6 0 1.175683 -0.009911 3.510591 5 6 0 2.460796 -0.010494 4.119077 6 6 0 2.565408 -0.021010 5.499701 7 6 0 1.400074 -0.028984 6.279524 8 6 0 0.123025 -0.027753 5.689484 9 6 0 0.000595 -0.017993 4.313279 10 1 0 -0.974878 -0.017013 3.838770 11 1 0 -0.762516 -0.034252 6.316236 12 1 0 1.484605 -0.036509 7.362485 13 1 0 3.540207 -0.022917 5.975500 14 1 0 3.353292 -0.003873 3.499176 15 1 0 2.040049 0.009121 1.516264 16 1 0 -1.033973 0.185255 -0.282406 17 1 0 0.653001 0.791327 -0.366509 18 1 0 0.322925 -0.984724 -0.344809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467379 0.000000 3 C 2.383050 1.285219 0.000000 4 C 3.702861 2.356948 1.408061 0.000000 5 C 4.798951 3.616906 2.421811 1.421890 0.000000 6 C 6.069355 4.778810 3.691660 2.426524 1.384621 7 C 6.434306 5.011728 4.185398 2.778075 2.406865 8 C 5.691229 4.224330 3.721276 2.419913 2.816318 9 C 4.313645 2.846341 2.475998 1.423097 2.467866 10 H 3.960738 2.564923 2.718464 2.175469 3.447096 11 H 6.362396 4.909172 4.613234 3.410110 3.901002 12 H 7.511275 6.079299 5.271632 3.864353 3.387228 13 H 6.946294 5.731486 4.567144 3.415687 2.147461 14 H 4.847439 3.919770 2.635235 2.177648 1.086679 15 H 2.542823 2.039205 1.093478 2.173668 2.636674 16 H 1.086988 2.040870 3.218448 4.394030 5.623592 17 H 1.091043 2.098787 2.635260 3.993380 4.902196 18 H 1.090990 2.089356 2.756242 4.067133 5.044393 6 7 8 9 10 6 C 0.000000 7 C 1.402209 0.000000 8 C 2.449755 1.406771 0.000000 9 C 2.825929 2.413459 1.381675 0.000000 10 H 3.910542 3.405558 2.151894 1.084761 0.000000 11 H 3.426658 2.162909 1.084916 2.143465 2.486611 12 H 2.153680 1.086281 2.157060 3.391207 4.297209 13 H 1.084722 2.161628 3.429135 3.910481 4.995163 14 H 2.150152 3.397944 3.902902 3.450151 4.341492 15 H 4.018045 4.806211 4.592614 3.461705 3.805851 16 H 6.814019 7.002100 6.086664 4.715078 4.126559 17 H 6.223312 6.738010 6.134070 4.793855 4.581241 18 H 6.333702 6.779047 6.112974 4.768255 4.485877 11 12 13 14 15 11 H 0.000000 12 H 2.478749 0.000000 13 H 4.316209 2.479801 0.000000 14 H 4.987648 4.291644 2.483441 0.000000 15 H 5.558416 5.872725 4.704922 2.378386 0.000000 16 H 6.607870 8.052128 7.754215 5.795191 3.565929 17 H 6.880723 7.817558 7.015699 4.781991 2.465884 18 H 6.815505 7.851815 7.156975 4.992136 2.720264 16 17 18 16 H 0.000000 17 H 1.794514 0.000000 18 H 1.792741 1.806593 0.000000 Stoichiometry C8H9O(1+) Framework group C1[X(C8H9O)] Deg. of freedom 48 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 -3.639387 0.024713 0.007199 2 8 0 -2.219767 0.395739 -0.007680 3 6 0 -1.319888 -0.521858 -0.003309 4 6 0 0.055385 -0.219768 -0.001462 5 6 0 0.970870 -1.307728 -0.000827 6 6 0 2.332697 -1.057536 0.001987 7 6 0 2.790320 0.267896 0.002207 8 6 0 1.894723 1.352750 0.000840 9 6 0 0.532639 1.120916 -0.001295 10 1 0 -0.174487 1.943522 -0.002241 11 1 0 2.275512 2.368645 0.001247 12 1 0 3.859163 0.461753 0.003698 13 1 0 3.040903 -1.879158 0.003851 14 1 0 0.598476 -2.328607 -0.001377 15 1 0 -1.653389 -1.563233 -0.006546 16 1 0 -4.175961 0.951148 -0.180813 17 1 0 -3.830956 -0.704205 -0.781695 18 1 0 -3.885283 -0.372083 0.993277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9288431 0.9072817 0.7700774 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.5666957478 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.94D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-13362/537438/Gau-2917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000840 0.000013 -0.000015 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -385.226716532 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0098 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 0.000078548 0.000044513 0.000217652 2 8 0.000174684 -0.000396467 -0.000383956 3 6 -0.000200843 0.000565551 -0.000200028 4 6 -0.000003681 -0.000019339 0.000079394 5 6 -0.000023721 -0.000106137 -0.000065737 6 6 -0.000014316 0.000051432 0.000034734 7 6 0.000021354 -0.000054209 -0.000007251 8 6 -0.000015251 0.000073399 0.000003556 9 6 0.000017082 -0.000164340 -0.000025762 10 1 -0.000007330 0.000003313 0.000000954 11 1 -0.000000050 0.000012891 -0.000000797 12 1 -0.000003031 -0.000012771 0.000001346 13 1 0.000003203 0.000036263 -0.000006821 14 1 0.000007874 -0.000001236 0.000005720 15 1 0.000033411 -0.000078711 0.000018179 16 1 -0.000464299 0.000211119 0.000098085 17 1 0.000349011 0.000221599 0.000028622 18 1 0.000047356 -0.000386872 0.000202109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565551 RMS 0.000166587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546985 RMS 0.000136011 Search for a local minimum. Step number 2 out of a maximum of 89 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= -2.57D-04 DEPred=-2.63D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 5.84D-02 DXNew= 5.0454D-01 1.7532D-01 Trust test= 9.77D-01 RLast= 5.84D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00761 0.01816 0.01891 0.01978 0.02010 Eigenvalues --- 0.02029 0.02051 0.02124 0.02129 0.02189 Eigenvalues --- 0.02203 0.02392 0.03178 0.10238 0.10687 Eigenvalues --- 0.15979 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16320 0.22000 Eigenvalues --- 0.22000 0.22002 0.23471 0.24999 0.25002 Eigenvalues --- 0.33363 0.33578 0.34403 0.34768 0.35197 Eigenvalues --- 0.35244 0.35404 0.35423 0.35429 0.37420 Eigenvalues --- 0.39397 0.40790 0.43642 0.44119 0.44330 Eigenvalues --- 0.46501 0.48559 0.71369 RFO step: Lambda=-2.51236495D-05 EMin= 7.61174777D-03 Quartic linear search produced a step of -0.02806. Iteration 1 RMS(Cart)= 0.01187601 RMS(Int)= 0.00015426 Iteration 2 RMS(Cart)= 0.00016111 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77295 -0.00055 -0.00000 -0.00147 -0.00147 2.77147 R2 2.05411 0.00045 0.00060 -0.00028 0.00032 2.05443 R3 2.06177 0.00036 0.00061 -0.00057 0.00004 2.06181 R4 2.06167 0.00030 0.00063 -0.00080 -0.00016 2.06151 R5 2.42871 -0.00024 0.00002 -0.00037 -0.00035 2.42836 R6 2.66085 0.00002 -0.00001 0.00006 0.00005 2.66090 R7 2.06637 0.00002 0.00000 0.00004 0.00004 2.06642 R8 2.68698 -0.00004 0.00001 -0.00011 -0.00010 2.68688 R9 2.68926 -0.00002 0.00001 -0.00006 -0.00005 2.68921 R10 2.61656 0.00002 -0.00000 0.00005 0.00005 2.61660 R11 2.05353 0.00000 0.00000 0.00001 0.00001 2.05353 R12 2.64979 -0.00001 0.00001 -0.00003 -0.00003 2.64976 R13 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R14 2.65841 0.00001 0.00000 0.00002 0.00002 2.65843 R15 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.61099 0.00000 0.00000 0.00000 0.00000 2.61099 R17 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R18 2.04990 0.00001 0.00000 0.00001 0.00002 2.04992 A1 1.83414 -0.00023 -0.00016 -0.00094 -0.00110 1.83304 A2 1.90865 -0.00012 -0.00012 -0.00040 -0.00053 1.90812 A3 1.89566 -0.00041 -0.00011 -0.00228 -0.00239 1.89327 A4 1.93657 0.00021 0.00014 0.00106 0.00120 1.93777 A5 1.93377 0.00027 0.00010 0.00139 0.00149 1.93526 A6 1.95085 0.00023 0.00012 0.00094 0.00106 1.95191 A7 2.09074 -0.00002 -0.00006 0.00011 0.00005 2.09078 A8 2.13022 -0.00005 -0.00001 -0.00016 -0.00017 2.13005 A9 2.05600 0.00006 0.00002 0.00028 0.00029 2.05628 A10 2.09695 -0.00001 -0.00000 -0.00009 -0.00010 2.09685 A11 2.05409 -0.00002 -0.00000 -0.00007 -0.00007 2.05402 A12 2.12901 -0.00000 -0.00000 -0.00001 -0.00001 2.12900 A13 2.10008 0.00002 0.00000 0.00008 0.00008 2.10016 A14 2.08863 -0.00001 -0.00000 -0.00005 -0.00005 2.08858 A15 2.09229 0.00002 -0.00000 0.00009 0.00008 2.09238 A16 2.10227 -0.00000 0.00000 -0.00004 -0.00004 2.10223 A17 2.08494 0.00000 0.00000 0.00001 0.00001 2.08494 A18 2.10050 -0.00001 -0.00000 -0.00005 -0.00005 2.10045 A19 2.09775 0.00001 -0.00000 0.00005 0.00005 2.09779 A20 2.11902 -0.00000 0.00000 0.00001 0.00001 2.11902 A21 2.08267 0.00000 -0.00000 0.00002 0.00002 2.08268 A22 2.08150 -0.00000 0.00000 -0.00002 -0.00002 2.08148 A23 2.09233 -0.00001 0.00000 -0.00003 -0.00003 2.09231 A24 2.09284 0.00000 0.00000 0.00001 0.00001 2.09286 A25 2.09801 0.00000 -0.00000 0.00002 0.00001 2.09802 A26 2.08138 -0.00000 -0.00000 -0.00001 -0.00002 2.08136 A27 2.08955 0.00001 0.00000 0.00003 0.00003 2.08958 A28 2.11226 -0.00000 0.00000 -0.00002 -0.00002 2.11224 D1 -2.96841 0.00019 -0.00062 0.02791 0.02729 -2.94113 D2 -0.88855 0.00025 -0.00061 0.02844 0.02783 -0.86073 D3 1.24465 0.00020 -0.00060 0.02791 0.02731 1.27196 D4 -3.12854 0.00025 -0.00011 0.00882 0.00871 -3.11983 D5 0.01877 0.00010 -0.00029 0.00302 0.00274 0.02151 D6 -3.13822 -0.00005 -0.00026 -0.00106 -0.00132 -3.13953 D7 0.00251 -0.00003 -0.00023 -0.00006 -0.00029 0.00222 D8 -0.00248 0.00011 -0.00007 0.00487 0.00479 0.00232 D9 3.13825 0.00013 -0.00004 0.00587 0.00582 -3.13911 D10 -3.14076 -0.00002 -0.00008 -0.00093 -0.00101 3.14142 D11 -0.00041 0.00001 -0.00001 0.00047 0.00046 0.00006 D12 0.00169 -0.00004 -0.00011 -0.00192 -0.00203 -0.00034 D13 -3.14115 -0.00001 -0.00004 -0.00051 -0.00055 3.14149 D14 3.14136 0.00002 0.00012 0.00059 0.00072 -3.14111 D15 0.00040 -0.00001 0.00001 -0.00043 -0.00042 -0.00002 D16 -0.00112 0.00004 0.00015 0.00162 0.00177 0.00065 D17 3.14111 0.00001 0.00003 0.00060 0.00063 -3.14145 D18 -0.00161 0.00003 0.00005 0.00148 0.00153 -0.00008 D19 3.14015 0.00003 0.00006 0.00142 0.00148 -3.14155 D20 3.14123 0.00000 -0.00003 0.00007 0.00004 3.14127 D21 -0.00019 0.00000 -0.00001 0.00001 -0.00000 -0.00020 D22 0.00101 -0.00002 -0.00003 -0.00079 -0.00082 0.00020 D23 -3.14083 -0.00001 0.00004 -0.00055 -0.00051 -3.14134 D24 -3.14075 -0.00002 -0.00004 -0.00073 -0.00077 -3.14152 D25 0.00059 -0.00001 0.00003 -0.00049 -0.00046 0.00013 D26 -0.00045 0.00002 0.00008 0.00050 0.00057 0.00013 D27 3.14138 0.00001 -0.00003 0.00051 0.00048 -3.14133 D28 3.14140 0.00001 0.00000 0.00026 0.00026 -3.14152 D29 0.00004 -0.00000 -0.00010 0.00027 0.00017 0.00020 D30 0.00050 -0.00003 -0.00014 -0.00090 -0.00104 -0.00054 D31 3.14145 0.00000 -0.00002 0.00013 0.00011 3.14156 D32 -3.14133 -0.00002 -0.00003 -0.00092 -0.00094 3.14091 D33 -0.00038 0.00001 0.00009 0.00012 0.00021 -0.00017 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.051774 0.001800 NO RMS Displacement 0.011883 0.001200 NO Predicted change in Energy=-1.256707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000922 -0.004357 0.000236 2 8 0 0.001690 0.009340 1.466770 3 6 0 1.117977 0.006780 2.103324 4 6 0 1.175700 -0.006474 3.510168 5 6 0 2.460744 -0.005643 4.118678 6 6 0 2.565264 -0.018187 5.499316 7 6 0 1.399909 -0.031456 6.279009 8 6 0 0.122893 -0.032553 5.688867 9 6 0 0.000575 -0.020527 4.312668 10 1 0 -0.974865 -0.021172 3.838073 11 1 0 -0.762680 -0.042709 6.315522 12 1 0 1.484355 -0.041045 7.361961 13 1 0 3.540044 -0.017655 5.975156 14 1 0 3.353297 0.005034 3.498908 15 1 0 2.040322 0.015053 1.515995 16 1 0 -1.028758 0.209938 -0.281793 17 1 0 0.675533 0.767828 -0.369305 18 1 0 0.295528 -0.998657 -0.336743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.466601 0.000000 3 C 2.382234 1.285031 0.000000 4 C 3.701901 2.356698 1.408090 0.000000 5 C 4.798059 3.616599 2.421741 1.421838 0.000000 6 C 6.068393 4.778504 3.691616 2.426466 1.384646 7 C 6.433200 5.011420 4.185367 2.778016 2.406879 8 C 5.690048 4.224044 3.721271 2.419878 2.816339 9 C 4.312463 2.846055 2.475992 1.423068 2.467851 10 H 3.959526 2.564697 2.718479 2.175470 3.447085 11 H 6.361178 4.908907 4.613234 3.410079 3.901021 12 H 7.510153 6.078990 5.271602 3.864295 3.387252 13 H 6.945379 5.731163 4.567066 3.415613 2.147450 14 H 4.846811 3.919550 2.635206 2.177656 1.086683 15 H 2.542554 2.039235 1.093501 2.173652 2.636502 16 H 1.087156 2.039493 3.215358 4.391518 5.620253 17 H 1.091065 2.097746 2.624660 3.987483 4.891546 18 H 1.090903 2.086878 2.764282 4.069135 5.052229 6 7 8 9 10 6 C 0.000000 7 C 1.402195 0.000000 8 C 2.449758 1.406783 0.000000 9 C 2.825910 2.413452 1.381676 0.000000 10 H 3.910531 3.405558 2.151892 1.084769 0.000000 11 H 3.426662 2.162927 1.084915 2.143472 2.486612 12 H 2.153679 1.086282 2.157058 3.391196 4.297203 13 H 1.084721 2.161642 3.429155 3.910462 4.995152 14 H 2.150155 3.397943 3.902927 3.450160 4.341510 15 H 4.017900 4.806100 4.592566 3.461679 3.805880 16 H 6.811039 7.000058 6.085547 4.713991 4.126695 17 H 6.215272 6.735254 6.135753 4.795617 4.587850 18 H 6.338187 6.776674 6.105009 4.760332 4.471965 11 12 13 14 15 11 H 0.000000 12 H 2.478751 0.000000 13 H 4.316239 2.479845 0.000000 14 H 4.987671 4.291649 2.483384 0.000000 15 H 5.558383 5.872612 4.704716 2.378223 0.000000 16 H 6.607510 8.050199 7.750817 5.791207 3.562201 17 H 6.885661 7.815430 7.005326 4.766061 2.446154 18 H 6.803401 7.848591 7.164449 5.006952 2.739444 16 17 18 16 H 0.000000 17 H 1.795413 0.000000 18 H 1.793727 1.807190 0.000000 Stoichiometry C8H9O(1+) Framework group C1[X(C8H9O)] Deg. of freedom 48 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 -3.638567 0.024898 0.011863 2 8 0 -2.219744 0.395427 -0.011950 3 6 0 -1.320060 -0.522097 -0.007166 4 6 0 0.055204 -0.219850 -0.003289 5 6 0 0.970697 -1.307733 -0.000700 6 6 0 2.332523 -1.057414 0.002925 7 6 0 2.790032 0.268043 0.003892 8 6 0 1.894346 1.352838 0.001489 9 6 0 0.532286 1.120864 -0.001754 10 1 0 -0.174913 1.943415 -0.003617 11 1 0 2.275042 2.368766 0.002060 12 1 0 3.858853 0.462006 0.006499 13 1 0 3.040759 -1.879009 0.004889 14 1 0 0.598431 -2.328662 -0.001798 15 1 0 -1.653358 -1.563565 -0.005908 16 1 0 -4.173988 0.945505 -0.206574 17 1 0 -3.827777 -0.729092 -0.753723 18 1 0 -3.883860 -0.340077 1.010209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9285262 0.9075686 0.7702861 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.6045885872 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.94D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-13362/537438/Gau-2917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000827 0.000004 -0.000014 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -385.226739434 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0097 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 -0.000070192 0.000281601 0.000287809 2 8 0.000187664 -0.000357619 -0.000006066 3 6 -0.000122205 -0.000098444 0.000026769 4 6 0.000021426 0.000014218 0.000055359 5 6 -0.000015884 0.000088397 -0.000022149 6 6 -0.000006616 -0.000029505 0.000021726 7 6 0.000011120 0.000009609 -0.000001688 8 6 -0.000000164 -0.000002054 0.000002709 9 6 0.000007829 0.000021108 -0.000011968 10 1 -0.000000577 -0.000001078 0.000002562 11 1 -0.000000190 -0.000015887 0.000000178 12 1 -0.000000884 0.000000970 0.000000445 13 1 0.000001218 -0.000004960 -0.000001065 14 1 0.000002696 0.000000389 0.000003287 15 1 0.000003214 0.000164783 -0.000000999 16 1 -0.000295253 0.000165955 -0.000136251 17 1 0.000304899 0.000128756 -0.000213560 18 1 -0.000028101 -0.000366237 -0.000007097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366237 RMS 0.000123301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352435 RMS 0.000098837 Search for a local minimum. Step number 3 out of a maximum of 89 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= -2.29D-05 DEPred=-1.26D-05 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 5.0454D-01 1.4819D-01 Trust test= 1.82D+00 RLast= 4.94D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00047 0.01819 0.01901 0.01963 0.02010 Eigenvalues --- 0.02030 0.02065 0.02124 0.02130 0.02189 Eigenvalues --- 0.02204 0.03003 0.04324 0.10242 0.10731 Eigenvalues --- 0.15719 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20538 0.22000 Eigenvalues --- 0.22000 0.22340 0.23487 0.25000 0.26454 Eigenvalues --- 0.33382 0.33722 0.34406 0.34774 0.35197 Eigenvalues --- 0.35244 0.35404 0.35423 0.35429 0.39386 Eigenvalues --- 0.40788 0.43641 0.44117 0.44235 0.46485 Eigenvalues --- 0.47418 0.48561 0.72367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.66946177D-04. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 Iteration 1 RMS(Cart)= 0.09263405 RMS(Int)= 0.03092456 Iteration 2 RMS(Cart)= 0.05769280 RMS(Int)= 0.00368911 Iteration 3 RMS(Cart)= 0.00385083 RMS(Int)= 0.00002810 Iteration 4 RMS(Cart)= 0.00001256 RMS(Int)= 0.00002678 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77147 0.00007 0.00000 -0.01170 -0.01170 2.75977 R2 2.05443 0.00035 0.00000 0.00223 0.00223 2.05665 R3 2.06181 0.00035 0.00000 -0.00012 -0.00012 2.06170 R4 2.06151 0.00033 0.00000 -0.00224 -0.00224 2.05926 R5 2.42836 -0.00005 0.00000 -0.00335 -0.00335 2.42501 R6 2.66090 0.00005 0.00000 0.00091 0.00091 2.66182 R7 2.06642 0.00000 0.00000 0.00039 0.00039 2.06681 R8 2.68688 -0.00001 0.00000 -0.00096 -0.00096 2.68592 R9 2.68921 -0.00001 0.00000 -0.00059 -0.00059 2.68862 R10 2.61660 0.00002 0.00000 0.00052 0.00052 2.61712 R11 2.05353 0.00000 0.00000 0.00006 0.00006 2.05359 R12 2.64976 -0.00001 0.00000 -0.00036 -0.00036 2.64940 R13 2.04983 0.00000 0.00000 -0.00001 -0.00001 2.04982 R14 2.65843 0.00000 0.00000 0.00020 0.00020 2.65863 R15 2.05278 0.00000 0.00000 0.00002 0.00002 2.05279 R16 2.61099 0.00001 0.00000 0.00007 0.00007 2.61106 R17 2.05019 0.00000 0.00000 -0.00003 -0.00003 2.05016 R18 2.04992 -0.00000 0.00000 0.00012 0.00012 2.05004 A1 1.83304 0.00008 0.00000 -0.00618 -0.00624 1.82680 A2 1.90812 0.00019 0.00000 0.00103 0.00098 1.90910 A3 1.89327 -0.00021 0.00000 -0.02465 -0.02473 1.86854 A4 1.93777 -0.00003 0.00000 0.00936 0.00933 1.94710 A5 1.93526 -0.00001 0.00000 0.01101 0.01090 1.94615 A6 1.95191 -0.00001 0.00000 0.00750 0.00742 1.95934 A7 2.09078 0.00023 0.00000 0.00422 0.00422 2.09500 A8 2.13005 0.00004 0.00000 -0.00075 -0.00082 2.12923 A9 2.05628 -0.00002 0.00000 0.00194 0.00186 2.05815 A10 2.09685 -0.00002 0.00000 -0.00119 -0.00127 2.09559 A11 2.05402 -0.00000 0.00000 -0.00061 -0.00061 2.05341 A12 2.12900 0.00001 0.00000 0.00002 0.00001 2.12902 A13 2.10016 -0.00000 0.00000 0.00059 0.00058 2.10074 A14 2.08858 0.00000 0.00000 -0.00034 -0.00036 2.08822 A15 2.09238 0.00000 0.00000 0.00079 0.00078 2.09316 A16 2.10223 -0.00001 0.00000 -0.00045 -0.00045 2.10178 A17 2.08494 -0.00000 0.00000 0.00005 0.00004 2.08499 A18 2.10045 -0.00000 0.00000 -0.00047 -0.00047 2.09998 A19 2.09779 0.00000 0.00000 0.00042 0.00043 2.09822 A20 2.11902 -0.00000 0.00000 -0.00001 -0.00002 2.11901 A21 2.08268 0.00000 0.00000 0.00020 0.00020 2.08289 A22 2.08148 0.00000 0.00000 -0.00019 -0.00019 2.08129 A23 2.09231 0.00000 0.00000 -0.00020 -0.00020 2.09211 A24 2.09286 -0.00000 0.00000 0.00008 0.00008 2.09294 A25 2.09802 -0.00000 0.00000 0.00011 0.00012 2.09814 A26 2.08136 0.00000 0.00000 -0.00010 -0.00011 2.08125 A27 2.08958 0.00000 0.00000 0.00032 0.00032 2.08991 A28 2.11224 -0.00000 0.00000 -0.00023 -0.00023 2.11201 D1 -2.94113 0.00019 0.00000 0.33538 0.33546 -2.60567 D2 -0.86073 0.00029 0.00000 0.34347 0.34343 -0.51729 D3 1.27196 0.00026 0.00000 0.33788 0.33784 1.60980 D4 -3.11983 0.00002 0.00000 0.07278 0.07279 -3.04704 D5 0.02151 0.00019 0.00000 0.05041 0.05040 0.07191 D6 -3.13953 0.00013 0.00000 0.01123 0.01124 -3.12829 D7 0.00222 0.00012 0.00000 0.01838 0.01838 0.02060 D8 0.00232 -0.00005 0.00000 0.03411 0.03411 0.03642 D9 -3.13911 -0.00006 0.00000 0.04126 0.04125 -3.09786 D10 3.14142 0.00002 0.00000 -0.00488 -0.00488 3.13654 D11 0.00006 -0.00000 0.00000 0.00406 0.00407 0.00412 D12 -0.00034 0.00002 0.00000 -0.01190 -0.01190 -0.01224 D13 3.14149 0.00001 0.00000 -0.00296 -0.00295 3.13854 D14 -3.14111 -0.00001 0.00000 0.00254 0.00254 -3.13857 D15 -0.00002 0.00000 0.00000 -0.00342 -0.00342 -0.00344 D16 0.00065 -0.00002 0.00000 0.00987 0.00987 0.01052 D17 -3.14145 -0.00001 0.00000 0.00391 0.00391 -3.13754 D18 -0.00008 -0.00001 0.00000 0.00993 0.00993 0.00985 D19 -3.14155 -0.00001 0.00000 0.00971 0.00971 -3.13185 D20 3.14127 0.00000 0.00000 0.00094 0.00095 -3.14097 D21 -0.00020 0.00000 0.00000 0.00072 0.00072 0.00052 D22 0.00020 0.00000 0.00000 -0.00620 -0.00620 -0.00601 D23 -3.14134 0.00000 0.00000 -0.00446 -0.00446 3.13739 D24 -3.14152 0.00000 0.00000 -0.00598 -0.00598 3.13569 D25 0.00013 -0.00000 0.00000 -0.00423 -0.00423 -0.00410 D26 0.00013 -0.00000 0.00000 0.00422 0.00422 0.00435 D27 -3.14133 -0.00001 0.00000 0.00315 0.00315 -3.13818 D28 -3.14152 0.00000 0.00000 0.00248 0.00248 -3.13905 D29 0.00020 -0.00000 0.00000 0.00141 0.00141 0.00161 D30 -0.00054 0.00001 0.00000 -0.00599 -0.00599 -0.00654 D31 3.14156 -0.00001 0.00000 0.00005 0.00005 -3.14158 D32 3.14091 0.00002 0.00000 -0.00492 -0.00492 3.13599 D33 -0.00017 0.00000 0.00000 0.00112 0.00112 0.00095 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.682521 0.001800 NO RMS Displacement 0.144802 0.001200 NO Predicted change in Energy=-1.811843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002882 -0.029893 0.005492 2 8 0 0.005498 0.047502 1.463824 3 6 0 1.119902 0.059555 2.099995 4 6 0 1.176619 0.020300 3.506878 5 6 0 2.460108 0.054507 4.116516 6 6 0 2.563711 0.024024 5.497220 7 6 0 1.399433 -0.052259 6.274556 8 6 0 0.123789 -0.091499 5.682501 9 6 0 0.002547 -0.059915 4.306480 10 1 0 -0.971831 -0.089235 3.830465 11 1 0 -0.761286 -0.147318 6.307423 12 1 0 1.483159 -0.080029 7.357259 13 1 0 3.537310 0.058742 5.974201 14 1 0 3.352331 0.112942 3.498886 15 1 0 2.043586 0.079913 1.514685 16 1 0 -0.899037 0.510185 -0.293993 17 1 0 0.899295 0.441353 -0.387309 18 1 0 -0.065647 -1.085340 -0.258269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.460408 0.000000 3 C 2.378147 1.283259 0.000000 4 C 3.695057 2.355066 1.408574 0.000000 5 C 4.793115 3.614130 2.421267 1.421328 0.000000 6 C 6.062127 4.776326 3.691476 2.426005 1.384922 7 C 6.424029 5.009606 4.185404 2.777580 2.406983 8 C 5.678756 4.222624 3.721480 2.419562 2.816383 9 C 4.301096 2.844686 2.476153 1.422758 2.467546 10 H 3.946238 2.564149 2.718825 2.175440 3.446837 11 H 6.348488 4.907787 4.613472 3.409783 3.901049 12 H 7.500620 6.077197 5.271648 3.863866 3.387469 13 H 6.940194 5.728641 4.566545 3.414970 2.147411 14 H 4.845787 3.917531 2.635050 2.177698 1.086712 15 H 2.545143 2.038980 1.093706 2.173481 2.635082 16 H 1.088334 2.030316 3.163915 4.358321 5.562741 17 H 1.091004 2.093009 2.526087 3.926690 4.782283 18 H 1.089715 2.062522 2.877102 4.116066 5.178555 6 7 8 9 10 6 C 0.000000 7 C 1.402004 0.000000 8 C 2.449672 1.406888 0.000000 9 C 2.825681 2.413436 1.381714 0.000000 10 H 3.910365 3.405560 2.151843 1.084832 0.000000 11 H 3.426571 2.163058 1.084897 2.143561 2.486569 12 H 2.153640 1.086290 2.157042 3.391146 4.297131 13 H 1.084717 2.161724 3.429254 3.910233 4.994982 14 H 2.150155 3.397859 3.903005 3.450093 4.341566 15 H 4.016745 4.805078 4.591916 3.461143 3.805809 16 H 6.764994 6.981773 6.093167 4.722523 4.168424 17 H 6.129611 6.698824 6.142307 4.804902 4.644594 18 H 6.424163 6.774328 6.026305 4.679004 4.304781 11 12 13 14 15 11 H 0.000000 12 H 2.478753 0.000000 13 H 4.316413 2.480250 0.000000 14 H 4.987731 4.291629 2.482808 0.000000 15 H 5.557812 5.871569 4.703078 2.377174 0.000000 16 H 6.635510 8.035227 7.692544 5.711206 3.480731 17 H 6.922681 7.784027 6.897414 4.607359 2.248916 18 H 6.668741 7.836180 7.289300 5.218684 2.991663 16 17 18 16 H 0.000000 17 H 1.802067 0.000000 18 H 1.800422 1.810679 0.000000 Stoichiometry C8H9O(1+) Framework group C1[X(C8H9O)] Deg. of freedom 48 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 -3.631883 0.029550 0.049375 2 8 0 -2.220198 0.388599 -0.055614 3 6 0 -1.320974 -0.526509 -0.028633 4 6 0 0.054095 -0.221471 -0.013903 5 6 0 0.970630 -1.307732 -0.000759 6 6 0 2.332282 -1.055072 0.007871 7 6 0 2.787520 0.270942 0.015532 8 6 0 1.890022 1.354347 0.007438 9 6 0 0.528392 1.119860 -0.003194 10 1 0 -0.180148 1.941317 -0.009570 11 1 0 2.268948 2.370913 0.010439 12 1 0 3.855943 0.466862 0.026276 13 1 0 3.041520 -1.875798 0.008803 14 1 0 0.600559 -2.329476 -0.006185 15 1 0 -1.651508 -1.568537 0.004795 16 1 0 -4.153711 0.792238 -0.525492 17 1 0 -3.784871 -0.965007 -0.372219 18 1 0 -3.895648 0.075206 1.105700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9238222 0.9097062 0.7719366 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.8951588190 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.94D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-13362/537438/Gau-2917.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.010023 0.000135 -0.000295 Ang= 1.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -385.226942840 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0097 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 -0.001518278 0.002733403 0.001283149 2 8 0.000951082 -0.001206188 0.002103007 3 6 0.000581752 -0.002530666 0.002035237 4 6 0.000163861 0.000125220 -0.000095540 5 6 -0.000003219 0.001049225 0.000332199 6 6 0.000057260 -0.000448976 -0.000115745 7 6 -0.000140872 0.000427293 0.000055492 8 6 0.000191549 -0.000463371 0.000032239 9 6 -0.000072657 0.001201239 0.000095827 10 1 0.000048252 -0.000032787 0.000013061 11 1 0.000001415 -0.000197323 0.000003596 12 1 0.000012666 0.000096054 -0.000007223 13 1 -0.000002018 -0.000281129 0.000039494 14 1 -0.000039781 -0.000008135 -0.000026655 15 1 -0.000299786 0.000997566 -0.000149051 16 1 0.000352819 -0.000624017 -0.002214583 17 1 0.000136066 -0.000449635 -0.001748734 18 1 -0.000420111 -0.000387774 -0.001635771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733403 RMS 0.000917206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004250272 RMS 0.000895889 Search for a local minimum. Step number 4 out of a maximum of 89 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 3 4 DE= -2.03D-04 DEPred=-1.81D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 5.0454D-01 1.7940D+00 Trust test= 1.12D+00 RLast= 5.98D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00041 0.01819 0.01902 0.01986 0.02010 Eigenvalues --- 0.02030 0.02072 0.02125 0.02130 0.02190 Eigenvalues --- 0.02205 0.03180 0.04402 0.10377 0.10831 Eigenvalues --- 0.15719 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16120 0.21152 0.21999 Eigenvalues --- 0.22000 0.22516 0.23492 0.24999 0.28369 Eigenvalues --- 0.33384 0.33717 0.34408 0.34586 0.35197 Eigenvalues --- 0.35244 0.35404 0.35423 0.35429 0.39386 Eigenvalues --- 0.40789 0.43642 0.44117 0.44291 0.46496 Eigenvalues --- 0.48558 0.61301 0.78115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.80652658D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.54604 -2.00000 1.45396 Iteration 1 RMS(Cart)= 0.07707150 RMS(Int)= 0.00744080 Iteration 2 RMS(Cart)= 0.00939187 RMS(Int)= 0.00007677 Iteration 3 RMS(Cart)= 0.00011420 RMS(Int)= 0.00000760 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75977 0.00425 -0.00425 0.00222 -0.00203 2.75774 R2 2.05665 0.00001 0.00075 0.00121 0.00196 2.05861 R3 2.06170 0.00055 -0.00012 0.00113 0.00100 2.06270 R4 2.05926 0.00080 -0.00099 0.00105 0.00007 2.05933 R5 2.42501 0.00153 -0.00131 0.00044 -0.00088 2.42413 R6 2.66182 0.00029 0.00042 0.00048 0.00090 2.66272 R7 2.06681 -0.00015 0.00015 -0.00023 -0.00009 2.06672 R8 2.68592 0.00016 -0.00039 -0.00005 -0.00043 2.68549 R9 2.68862 0.00004 -0.00024 -0.00010 -0.00034 2.68828 R10 2.61712 -0.00003 0.00022 0.00005 0.00026 2.61739 R11 2.05359 -0.00002 0.00002 -0.00001 0.00001 2.05360 R12 2.64940 -0.00002 -0.00016 -0.00007 -0.00023 2.64917 R13 2.04982 0.00001 -0.00000 0.00001 0.00000 2.04982 R14 2.65863 -0.00012 0.00008 -0.00017 -0.00009 2.65854 R15 2.05279 -0.00001 0.00001 -0.00001 -0.00001 2.05278 R16 2.61106 0.00007 0.00003 0.00011 0.00015 2.61121 R17 2.05016 0.00001 -0.00001 0.00001 0.00000 2.05016 R18 2.05004 -0.00005 0.00004 -0.00003 0.00001 2.05005 A1 1.82680 0.00305 -0.00181 0.00982 0.00798 1.83478 A2 1.90910 0.00189 0.00130 0.00265 0.00392 1.91303 A3 1.86854 0.00129 -0.01003 -0.00146 -0.01150 1.85704 A4 1.94710 -0.00167 0.00334 -0.00122 0.00208 1.94918 A5 1.94615 -0.00216 0.00379 -0.00416 -0.00038 1.94577 A6 1.95934 -0.00180 0.00251 -0.00445 -0.00196 1.95738 A7 2.09500 0.00299 0.00224 0.00817 0.01040 2.10540 A8 2.12923 0.00066 -0.00019 0.00105 0.00088 2.13010 A9 2.05815 -0.00064 0.00060 -0.00138 -0.00076 2.05739 A10 2.09559 0.00000 -0.00055 0.00026 -0.00027 2.09531 A11 2.05341 0.00009 -0.00024 -0.00004 -0.00027 2.05314 A12 2.12902 0.00011 0.00002 0.00030 0.00032 2.12934 A13 2.10074 -0.00020 0.00020 -0.00025 -0.00005 2.10068 A14 2.08822 0.00012 -0.00013 0.00017 0.00005 2.08826 A15 2.09316 -0.00010 0.00030 -0.00014 0.00016 2.09331 A16 2.10178 -0.00001 -0.00020 -0.00002 -0.00022 2.10156 A17 2.08499 0.00000 0.00001 0.00004 0.00005 2.08504 A18 2.09998 0.00005 -0.00018 0.00004 -0.00013 2.09985 A19 2.09822 -0.00005 0.00017 -0.00008 0.00009 2.09830 A20 2.11901 -0.00004 -0.00002 -0.00015 -0.00017 2.11884 A21 2.08289 0.00000 0.00009 0.00005 0.00014 2.08303 A22 2.08129 0.00004 -0.00007 0.00010 0.00003 2.08132 A23 2.09211 0.00007 -0.00007 0.00010 0.00002 2.09213 A24 2.09294 -0.00004 0.00003 -0.00005 -0.00002 2.09292 A25 2.09814 -0.00003 0.00004 -0.00005 -0.00000 2.09813 A26 2.08125 0.00005 -0.00004 0.00012 0.00008 2.08133 A27 2.08991 -0.00003 0.00013 -0.00003 0.00010 2.09001 A28 2.11201 -0.00002 -0.00010 -0.00008 -0.00018 2.11183 D1 -2.60567 -0.00000 0.14350 0.06355 0.20703 -2.39864 D2 -0.51729 0.00068 0.14707 0.06888 0.21597 -0.30132 D3 1.60980 0.00038 0.14477 0.06417 0.20894 1.81875 D4 -3.04704 -0.00167 0.02708 -0.00856 0.01852 -3.02851 D5 0.07191 -0.00010 0.02354 -0.01197 0.01157 0.08348 D6 -3.12829 0.00075 0.00805 -0.00390 0.00415 -3.12414 D7 0.02060 0.00058 0.01046 -0.00489 0.00556 0.02617 D8 0.03642 -0.00086 0.01165 -0.00040 0.01126 0.04768 D9 -3.09786 -0.00103 0.01406 -0.00139 0.01267 -3.08519 D10 3.13654 0.00021 -0.00119 0.00032 -0.00086 3.13567 D11 0.00412 -0.00008 0.00154 -0.00122 0.00032 0.00445 D12 -0.01224 0.00038 -0.00355 0.00130 -0.00225 -0.01449 D13 3.13854 0.00009 -0.00082 -0.00025 -0.00106 3.13747 D14 -3.13857 -0.00017 0.00034 -0.00065 -0.00031 -3.13888 D15 -0.00344 0.00008 -0.00125 0.00116 -0.00009 -0.00353 D16 0.01052 -0.00035 0.00281 -0.00167 0.00114 0.01167 D17 -3.13754 -0.00009 0.00121 0.00015 0.00136 -3.13617 D18 0.00985 -0.00027 0.00320 -0.00117 0.00203 0.01188 D19 -3.13185 -0.00028 0.00314 -0.00171 0.00144 -3.13041 D20 -3.14097 0.00001 0.00046 0.00038 0.00083 -3.14013 D21 0.00052 0.00001 0.00040 -0.00016 0.00024 0.00076 D22 -0.00601 0.00015 -0.00220 0.00146 -0.00074 -0.00675 D23 3.13739 0.00005 -0.00170 -0.00008 -0.00177 3.13562 D24 3.13569 0.00016 -0.00214 0.00199 -0.00015 3.13554 D25 -0.00410 0.00006 -0.00164 0.00046 -0.00118 -0.00528 D26 0.00435 -0.00013 0.00147 -0.00184 -0.00037 0.00398 D27 -3.13818 -0.00013 0.00103 -0.00171 -0.00068 -3.13886 D28 -3.13905 -0.00003 0.00097 -0.00031 0.00066 -3.13839 D29 0.00161 -0.00003 0.00052 -0.00017 0.00035 0.00196 D30 -0.00654 0.00022 -0.00176 0.00191 0.00015 -0.00638 D31 -3.14158 -0.00004 -0.00014 0.00008 -0.00007 3.14154 D32 3.13599 0.00022 -0.00131 0.00178 0.00046 3.13646 D33 0.00095 -0.00003 0.00031 -0.00006 0.00024 0.00120 Item Value Threshold Converged? Maximum Force 0.004250 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.403583 0.001800 NO RMS Displacement 0.082440 0.001200 NO Predicted change in Energy=-9.898305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007829 -0.039697 0.005020 2 8 0 0.011124 0.050416 1.461445 3 6 0 1.123263 0.078078 2.100151 4 6 0 1.178712 0.029706 3.507277 5 6 0 2.460145 0.088082 4.118869 6 6 0 2.562684 0.050799 5.499626 7 6 0 1.399712 -0.058612 6.274736 8 6 0 0.126194 -0.123559 5.680486 9 6 0 0.006030 -0.084285 4.304491 10 1 0 -0.966840 -0.133135 3.826986 11 1 0 -0.758106 -0.205457 6.303630 12 1 0 1.482705 -0.093330 7.357290 13 1 0 3.534660 0.105112 5.978090 14 1 0 3.351697 0.171285 3.503100 15 1 0 2.047499 0.112720 1.516473 16 1 0 -0.778284 0.661649 -0.313163 17 1 0 0.972453 0.230949 -0.391521 18 1 0 -0.279214 -1.067184 -0.236177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.459333 0.000000 3 C 2.383865 1.282796 0.000000 4 C 3.698445 2.355657 1.409048 0.000000 5 C 4.799060 3.614005 2.421276 1.421100 0.000000 6 C 6.066830 4.776753 3.691762 2.425960 1.385061 7 C 6.425796 5.010772 4.185960 2.777673 2.407031 8 C 5.677668 4.224195 3.722043 2.419530 2.816162 9 C 4.299724 2.846240 2.476628 1.422578 2.467154 10 H 3.941555 2.566299 2.719394 2.175345 3.446500 11 H 6.345304 4.909577 4.614020 3.409715 3.900832 12 H 7.502029 6.078422 5.272200 3.863956 3.387576 13 H 6.946061 5.728733 4.566615 3.414835 2.147457 14 H 4.854636 3.916937 2.634933 2.177597 1.086719 15 H 2.555796 2.038071 1.093661 2.173703 2.635024 16 H 1.089370 2.036174 3.127383 4.338772 5.518996 17 H 1.091534 2.095287 2.500908 3.909432 4.751553 18 H 1.089750 2.053106 2.955841 4.164392 5.273060 6 7 8 9 10 6 C 0.000000 7 C 1.401881 0.000000 8 C 2.449407 1.406840 0.000000 9 C 2.825434 2.413477 1.381791 0.000000 10 H 3.910128 3.405525 2.151808 1.084838 0.000000 11 H 3.426330 2.163002 1.084897 2.143629 2.486477 12 H 2.153612 1.086286 2.157014 3.391200 4.297081 13 H 1.084719 2.161668 3.429067 3.909992 4.994749 14 H 2.150157 3.397803 3.902796 3.449788 4.341352 15 H 4.016810 4.805211 4.591977 3.461135 3.805938 16 H 6.732290 6.975876 6.112157 4.742815 4.219961 17 H 6.104662 6.686207 6.140936 4.804776 4.657168 18 H 6.498132 6.799117 6.005139 4.654581 4.225467 11 12 13 14 15 11 H 0.000000 12 H 2.478710 0.000000 13 H 4.316280 2.480341 0.000000 14 H 4.987523 4.291612 2.482625 0.000000 15 H 5.557836 5.871678 4.702949 2.377194 0.000000 16 H 6.673398 8.032305 7.647946 5.644561 3.410857 17 H 6.928949 7.772360 6.866780 4.564256 2.193203 18 H 6.613698 7.855794 7.384919 5.357193 3.142857 16 17 18 16 H 0.000000 17 H 1.804639 0.000000 18 H 1.801072 1.809959 0.000000 Stoichiometry C8H9O(1+) Framework group C1[X(C8H9O)] Deg. of freedom 48 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 -3.633659 0.035381 0.058054 2 8 0 -2.221339 0.380914 -0.066882 3 6 0 -1.319888 -0.531129 -0.033280 4 6 0 0.054988 -0.223159 -0.016346 5 6 0 0.973279 -1.307608 -0.000954 6 6 0 2.334621 -1.052568 0.008847 7 6 0 2.787576 0.274089 0.017926 8 6 0 1.888118 1.355799 0.009203 9 6 0 0.526863 1.118820 -0.003925 10 1 0 -0.183022 1.939119 -0.010762 11 1 0 2.265173 2.373054 0.013971 12 1 0 3.855609 0.471944 0.031264 13 1 0 3.045169 -1.872162 0.010152 14 1 0 0.605198 -2.330077 -0.006704 15 1 0 -1.648281 -1.573388 0.010863 16 1 0 -4.142637 0.645911 -0.686877 17 1 0 -3.768331 -1.030660 -0.133951 18 1 0 -3.929557 0.311201 1.069945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9233069 0.9090898 0.7715659 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.8532737667 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.94D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-13362/537438/Gau-2917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999983 0.005839 0.000151 -0.000323 Ang= 0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -385.227088896 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0097 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 -0.000882434 0.003089035 0.001289786 2 8 0.000594787 -0.001353482 0.002284864 3 6 0.000691160 -0.003279033 0.001609727 4 6 0.000028394 0.000477309 -0.000183245 5 6 0.000027034 0.001146298 0.000377168 6 6 0.000083388 -0.000507564 -0.000180612 7 6 -0.000187876 0.000397474 0.000070440 8 6 0.000227029 -0.000504023 0.000025844 9 6 -0.000136039 0.001390533 0.000111391 10 1 0.000049172 -0.000017071 0.000008761 11 1 0.000001371 -0.000207094 -0.000005073 12 1 0.000011714 0.000142229 -0.000006481 13 1 0.000005963 -0.000312521 0.000036366 14 1 -0.000046738 0.000007228 -0.000031488 15 1 -0.000278472 0.001050106 -0.000168189 16 1 0.000319922 -0.000942895 -0.001964658 17 1 -0.000171556 -0.000478088 -0.001587063 18 1 -0.000336819 -0.000098441 -0.001687538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003279033 RMS 0.000959098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003858429 RMS 0.000856694 Search for a local minimum. Step number 5 out of a maximum of 89 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 4 5 DE= -1.46D-04 DEPred=-9.90D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 8.4853D-01 1.0996D+00 Trust test= 1.48D+00 RLast= 3.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00091 0.01819 0.01897 0.01934 0.02010 Eigenvalues --- 0.02030 0.02053 0.02123 0.02130 0.02188 Eigenvalues --- 0.02201 0.03071 0.04244 0.10095 0.10818 Eigenvalues --- 0.14939 0.15789 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17295 0.21997 Eigenvalues --- 0.21999 0.22029 0.23460 0.23905 0.25001 Eigenvalues --- 0.33378 0.33635 0.34338 0.34426 0.35197 Eigenvalues --- 0.35244 0.35404 0.35423 0.35429 0.38140 Eigenvalues --- 0.39404 0.40790 0.43644 0.44117 0.44325 Eigenvalues --- 0.46500 0.48559 0.71373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.28335131D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93929 -0.95706 -1.14236 2.16014 Iteration 1 RMS(Cart)= 0.09950091 RMS(Int)= 0.04613112 Iteration 2 RMS(Cart)= 0.07667670 RMS(Int)= 0.00843436 Iteration 3 RMS(Cart)= 0.01215411 RMS(Int)= 0.00014804 Iteration 4 RMS(Cart)= 0.00019519 RMS(Int)= 0.00002378 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75774 0.00386 0.01521 -0.00417 0.01104 2.76878 R2 2.05861 -0.00026 -0.00307 0.00051 -0.00256 2.05605 R3 2.06270 0.00030 -0.00003 0.00012 0.00008 2.06278 R4 2.05933 0.00055 0.00264 -0.00017 0.00246 2.06179 R5 2.42413 0.00124 0.00423 -0.00103 0.00320 2.42733 R6 2.66272 0.00016 -0.00110 -0.00034 -0.00144 2.66127 R7 2.06672 -0.00011 -0.00048 0.00024 -0.00024 2.06648 R8 2.68549 0.00018 0.00122 -0.00009 0.00113 2.68662 R9 2.68828 0.00003 0.00074 -0.00006 0.00067 2.68896 R10 2.61739 -0.00008 -0.00065 -0.00002 -0.00067 2.61672 R11 2.05360 -0.00002 -0.00007 0.00001 -0.00006 2.05354 R12 2.64917 0.00001 0.00044 0.00006 0.00050 2.64967 R13 2.04982 0.00001 0.00001 -0.00001 0.00001 2.04983 R14 2.65854 -0.00013 -0.00025 0.00007 -0.00017 2.65837 R15 2.05278 -0.00001 -0.00002 0.00000 -0.00002 2.05277 R16 2.61121 0.00006 -0.00009 -0.00005 -0.00014 2.61107 R17 2.05016 0.00001 0.00004 -0.00001 0.00004 2.05019 R18 2.05005 -0.00005 -0.00016 0.00004 -0.00011 2.04993 A1 1.83478 0.00278 0.00825 -0.00637 0.00192 1.83670 A2 1.91303 0.00178 -0.00010 -0.00297 -0.00301 1.91001 A3 1.85704 0.00153 0.03103 -0.00226 0.02886 1.88589 A4 1.94918 -0.00158 -0.01222 0.00310 -0.00910 1.94008 A5 1.94577 -0.00214 -0.01428 0.00399 -0.01021 1.93556 A6 1.95738 -0.00180 -0.00973 0.00340 -0.00624 1.95114 A7 2.10540 0.00219 -0.00502 -0.00508 -0.01010 2.09530 A8 2.13010 0.00050 0.00116 -0.00134 -0.00013 2.12998 A9 2.05739 -0.00056 -0.00247 0.00116 -0.00126 2.05613 A10 2.09531 0.00011 0.00152 0.00017 0.00175 2.09706 A11 2.05314 0.00007 0.00079 -0.00017 0.00062 2.05376 A12 2.12934 0.00010 -0.00002 -0.00014 -0.00016 2.12918 A13 2.10068 -0.00017 -0.00075 0.00030 -0.00043 2.10025 A14 2.08826 0.00010 0.00047 -0.00023 0.00026 2.08852 A15 2.09331 -0.00010 -0.00098 0.00017 -0.00081 2.09251 A16 2.10156 0.00001 0.00055 0.00004 0.00060 2.10216 A17 2.08504 0.00001 -0.00007 0.00002 -0.00004 2.08500 A18 2.09985 0.00005 0.00060 -0.00011 0.00049 2.10034 A19 2.09830 -0.00005 -0.00054 0.00009 -0.00045 2.09785 A20 2.11884 -0.00004 0.00001 0.00007 0.00009 2.11893 A21 2.08303 -0.00000 -0.00025 -0.00002 -0.00028 2.08275 A22 2.08132 0.00004 0.00024 -0.00005 0.00019 2.08151 A23 2.09213 0.00007 0.00026 -0.00007 0.00019 2.09232 A24 2.09292 -0.00003 -0.00011 0.00009 -0.00002 2.09290 A25 2.09813 -0.00004 -0.00015 -0.00002 -0.00016 2.09797 A26 2.08133 0.00004 0.00014 -0.00013 0.00002 2.08135 A27 2.09001 -0.00003 -0.00040 0.00006 -0.00034 2.08967 A28 2.11183 -0.00000 0.00028 0.00005 0.00033 2.11216 D1 -2.39864 -0.00018 -0.41293 0.00130 -0.41169 -2.81033 D2 -0.30132 0.00046 -0.42276 -0.00021 -0.42290 -0.72423 D3 1.81875 0.00022 -0.41552 0.00086 -0.41466 1.40408 D4 -3.02851 -0.00251 -0.09403 -0.00592 -0.09995 -3.12847 D5 0.08348 -0.00056 -0.05791 -0.00615 -0.06405 0.01943 D6 -3.12414 0.00087 -0.00885 -0.00067 -0.00953 -3.13367 D7 0.02617 0.00067 -0.01843 0.00039 -0.01804 0.00813 D8 0.04768 -0.00112 -0.04575 -0.00045 -0.04620 0.00148 D9 -3.08519 -0.00132 -0.05533 0.00060 -0.05472 -3.13991 D10 3.13567 0.00024 0.00721 -0.00091 0.00630 -3.14121 D11 0.00445 -0.00008 -0.00516 0.00108 -0.00409 0.00036 D12 -0.01449 0.00044 0.01662 -0.00195 0.01467 0.00018 D13 3.13747 0.00011 0.00425 0.00003 0.00428 -3.14143 D14 -3.13888 -0.00019 -0.00411 0.00103 -0.00308 3.14123 D15 -0.00353 0.00008 0.00440 -0.00114 0.00326 -0.00028 D16 0.01167 -0.00040 -0.01394 0.00212 -0.01182 -0.00016 D17 -3.13617 -0.00012 -0.00543 -0.00005 -0.00549 3.14153 D18 0.01188 -0.00032 -0.01354 0.00162 -0.01192 -0.00004 D19 -3.13041 -0.00032 -0.01317 0.00205 -0.01112 -3.14153 D20 -3.14013 0.00001 -0.00110 -0.00038 -0.00148 3.14157 D21 0.00076 0.00001 -0.00073 0.00005 -0.00068 0.00008 D22 -0.00675 0.00016 0.00812 -0.00150 0.00662 -0.00013 D23 3.13562 0.00008 0.00574 0.00042 0.00616 -3.14141 D24 3.13554 0.00016 0.00776 -0.00193 0.00583 3.14137 D25 -0.00528 0.00008 0.00537 -0.00001 0.00536 0.00008 D26 0.00398 -0.00012 -0.00551 0.00169 -0.00383 0.00015 D27 -3.13886 -0.00012 -0.00420 0.00155 -0.00265 -3.14151 D28 -3.13839 -0.00004 -0.00313 -0.00023 -0.00336 3.14144 D29 0.00196 -0.00004 -0.00181 -0.00037 -0.00218 -0.00022 D30 -0.00638 0.00024 0.00834 -0.00196 0.00637 -0.00001 D31 3.14154 -0.00004 -0.00029 0.00024 -0.00005 3.14149 D32 3.13646 0.00024 0.00702 -0.00183 0.00519 -3.14154 D33 0.00120 -0.00004 -0.00161 0.00038 -0.00123 -0.00003 Item Value Threshold Converged? Maximum Force 0.003858 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.850651 0.001800 NO RMS Displacement 0.179150 0.001200 NO Predicted change in Energy=-2.967649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004666 -0.005763 0.001029 2 8 0 0.003979 -0.002592 1.466177 3 6 0 1.119559 0.004722 2.102843 4 6 0 1.176821 -0.007641 3.509909 5 6 0 2.461470 0.011914 4.118616 6 6 0 2.565826 0.000276 5.499338 7 6 0 1.400684 -0.030638 6.278762 8 6 0 0.124019 -0.050011 5.688261 9 6 0 0.001904 -0.038801 4.311996 10 1 0 -0.973337 -0.053459 3.837199 11 1 0 -0.761508 -0.073765 6.314616 12 1 0 1.484982 -0.039547 7.361728 13 1 0 3.540427 0.015024 5.975316 14 1 0 3.353974 0.035836 3.499139 15 1 0 2.041849 0.027185 1.515739 16 1 0 -1.000851 0.329750 -0.279733 17 1 0 0.760540 0.679565 -0.368198 18 1 0 0.170932 -1.028517 -0.335927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465177 0.000000 3 C 2.383613 1.284490 0.000000 4 C 3.702453 2.356358 1.408285 0.000000 5 C 4.799653 3.615924 2.421595 1.421700 0.000000 6 C 6.069503 4.778018 3.691597 2.426360 1.384708 7 C 6.433161 5.011242 4.185521 2.777983 2.406929 8 C 5.688860 4.224057 3.721468 2.419794 2.816256 9 C 4.311099 2.846050 2.476167 1.422935 2.467678 10 H 3.956867 2.565050 2.718747 2.175407 3.446936 11 H 6.359152 4.909012 4.613416 3.409966 3.900941 12 H 7.509999 6.078837 5.271752 3.864258 3.387322 13 H 6.946958 5.730542 4.566921 3.415462 2.147439 14 H 4.849636 3.918785 2.635000 2.177614 1.086687 15 H 2.546302 2.038689 1.093533 2.173983 2.636529 16 H 1.088017 2.041650 3.206002 4.383774 5.606618 17 H 1.091578 2.098250 2.586571 3.960461 4.844628 18 H 1.091054 2.080378 2.813374 4.104200 5.115860 6 7 8 9 10 6 C 0.000000 7 C 1.402146 0.000000 8 C 2.449620 1.406747 0.000000 9 C 2.825775 2.413466 1.381718 0.000000 10 H 3.910405 3.405543 2.151891 1.084777 0.000000 11 H 3.426560 2.162919 1.084916 2.143480 2.486539 12 H 2.153673 1.086278 2.157040 3.391222 4.297189 13 H 1.084722 2.161635 3.429063 3.910329 4.995028 14 H 2.150172 3.397951 3.902850 3.450026 4.341414 15 H 4.018001 4.806332 4.592817 3.461904 3.806182 16 H 6.799073 6.993648 6.084941 4.714374 4.134820 17 H 6.176444 6.715374 6.133363 4.795393 4.607495 18 H 6.390951 6.801630 6.103320 4.755134 4.435659 11 12 13 14 15 11 H 0.000000 12 H 2.478777 0.000000 13 H 4.316208 2.479913 0.000000 14 H 4.987596 4.291668 2.483275 0.000000 15 H 5.558617 5.872831 4.704649 2.378155 0.000000 16 H 6.611017 8.044108 7.736143 5.773280 3.545883 17 H 6.895225 7.797031 6.957698 4.700700 2.369930 18 H 6.783120 7.871384 7.230095 5.096306 2.836107 16 17 18 16 H 0.000000 17 H 1.797970 0.000000 18 H 1.794748 1.807269 0.000000 Stoichiometry C8H9O(1+) Framework group C1[X(C8H9O)] Deg. of freedom 48 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 -3.638737 0.027419 0.006478 2 8 0 -2.219843 0.392401 -0.009977 3 6 0 -1.319788 -0.523971 -0.001096 4 6 0 0.055402 -0.220459 -0.000526 5 6 0 0.971488 -1.307665 -0.000285 6 6 0 2.333209 -1.056410 0.000732 7 6 0 2.789874 0.269287 0.001460 8 6 0 1.893428 1.353410 0.001029 9 6 0 0.531488 1.120468 0.000048 10 1 0 -0.176236 1.942581 -0.000206 11 1 0 2.273357 2.369627 0.001530 12 1 0 3.858561 0.463987 0.002087 13 1 0 3.041913 -1.877605 0.000871 14 1 0 0.599987 -2.328878 -0.000879 15 1 0 -1.652385 -1.565697 0.000061 16 1 0 -4.165528 0.911721 -0.346059 17 1 0 -3.803264 -0.821135 -0.660178 18 1 0 -3.915844 -0.206281 1.035552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9292617 0.9075860 0.7703017 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.6308887977 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.94D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-13362/537438/Gau-2917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999925 -0.012269 -0.000123 0.000470 Ang= -1.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -385.226857707 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0097 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 0.000285837 0.000097549 0.000021566 2 8 -0.000329576 -0.000268720 0.000276534 3 6 0.000044885 0.000620381 0.000129291 4 6 0.000058120 -0.000331327 0.000010409 5 6 -0.000003459 -0.000022129 0.000018543 6 6 0.000005532 0.000010715 0.000013852 7 6 0.000012794 0.000026049 -0.000000286 8 6 -0.000004087 0.000011238 -0.000005006 9 6 -0.000005840 -0.000037960 0.000007892 10 1 0.000004767 -0.000003740 0.000005195 11 1 0.000000954 0.000005082 0.000001626 12 1 0.000001727 -0.000012763 0.000000063 13 1 -0.000001031 -0.000000756 0.000005380 14 1 -0.000002009 -0.000008143 0.000001836 15 1 -0.000013205 0.000144363 0.000025399 16 1 0.000158889 0.000112054 0.000076203 17 1 0.000017764 -0.000141237 -0.000383608 18 1 -0.000232061 -0.000200656 -0.000204888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620381 RMS 0.000151458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634736 RMS 0.000157517 Search for a local minimum. Step number 6 out of a maximum of 89 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 4 5 6 DE= 2.31D-04 DEPred=-2.97D-04 R=-7.79D-01 Trust test=-7.79D-01 RLast= 7.36D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- -0.09565 0.00173 0.01819 0.01895 0.02008 Eigenvalues --- 0.02025 0.02039 0.02118 0.02126 0.02181 Eigenvalues --- 0.02202 0.02212 0.03091 0.04764 0.10473 Eigenvalues --- 0.10943 0.15835 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16450 0.21805 Eigenvalues --- 0.21998 0.22000 0.23401 0.23787 0.24993 Eigenvalues --- 0.25617 0.32990 0.33492 0.34406 0.35197 Eigenvalues --- 0.35244 0.35404 0.35423 0.35429 0.36623 Eigenvalues --- 0.39386 0.40787 0.43640 0.44117 0.44340 Eigenvalues --- 0.46492 0.48557 0.71287 Use linear search instead of GDIIS. RFO step: Lambda=-9.58531734D-02 EMin=-9.56491840D-02 I= 1 Eig= -9.56D-02 Dot1= 2.65D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.65D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.72D-04. Quartic linear search produced a step of -0.78928. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.10954939 RMS(Int)= 0.04302380 Iteration 2 RMS(Cart)= 0.06649644 RMS(Int)= 0.00709668 Iteration 3 RMS(Cart)= 0.00673302 RMS(Int)= 0.00396105 Iteration 4 RMS(Cart)= 0.00011970 RMS(Int)= 0.00396018 Iteration 5 RMS(Cart)= 0.00000233 RMS(Int)= 0.00396018 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00396018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76878 0.00049 -0.00872 0.12923 0.12052 2.88930 R2 2.05605 -0.00013 0.00202 -0.11885 -0.11683 1.93922 R3 2.06278 0.00005 -0.00007 -0.07242 -0.07248 1.99030 R4 2.06179 0.00021 -0.00194 -0.03676 -0.03870 2.02309 R5 2.42733 0.00020 -0.00253 0.01984 0.01731 2.44464 R6 2.66127 0.00007 0.00114 -0.00383 -0.00269 2.65859 R7 2.06648 -0.00002 0.00019 -0.00309 -0.00290 2.06358 R8 2.68662 0.00002 -0.00090 0.01030 0.00939 2.69601 R9 2.68896 0.00001 -0.00053 0.00188 0.00135 2.69031 R10 2.61672 0.00001 0.00053 -0.00535 -0.00484 2.61188 R11 2.05354 -0.00000 0.00005 -0.00132 -0.00127 2.05227 R12 2.64967 -0.00001 -0.00040 0.00213 0.00174 2.65141 R13 2.04983 0.00000 -0.00000 0.00022 0.00021 2.05004 R14 2.65837 0.00001 0.00014 -0.00362 -0.00346 2.65490 R15 2.05277 0.00000 0.00001 -0.00052 -0.00050 2.05227 R16 2.61107 0.00001 0.00011 0.00046 0.00058 2.61165 R17 2.05019 -0.00000 -0.00003 0.00034 0.00031 2.05051 R18 2.04993 -0.00001 0.00009 -0.00223 -0.00214 2.04779 A1 1.83670 -0.00025 -0.00151 0.01092 0.00641 1.84311 A2 1.91001 0.00063 0.00238 0.21793 0.20384 2.11386 A3 1.88589 0.00015 -0.02278 0.20683 0.16840 2.05429 A4 1.94008 -0.00019 0.00718 -0.11232 -0.10884 1.83124 A5 1.93556 -0.00015 0.00806 -0.16814 -0.16130 1.77426 A6 1.95114 -0.00017 0.00492 -0.12849 -0.14442 1.80672 A7 2.09530 0.00018 0.00797 -0.01060 -0.00262 2.09268 A8 2.12998 0.00011 0.00010 0.01083 0.00819 2.13816 A9 2.05613 -0.00004 0.00099 -0.02296 -0.02467 2.03146 A10 2.09706 -0.00007 -0.00138 0.01119 0.00699 2.10405 A11 2.05376 0.00001 -0.00049 0.00135 0.00082 2.05458 A12 2.12918 0.00002 0.00012 0.00522 0.00530 2.13448 A13 2.10025 -0.00002 0.00034 -0.00657 -0.00641 2.09383 A14 2.08852 0.00002 -0.00020 0.00442 0.00396 2.09248 A15 2.09251 -0.00001 0.00064 -0.00731 -0.00675 2.08576 A16 2.10216 -0.00001 -0.00047 0.00289 0.00234 2.10449 A17 2.08500 -0.00001 0.00003 -0.00066 -0.00072 2.08428 A18 2.10034 0.00001 -0.00039 0.00468 0.00434 2.10467 A19 2.09785 -0.00000 0.00036 -0.00402 -0.00362 2.09423 A20 2.11893 -0.00000 -0.00007 -0.00149 -0.00163 2.11730 A21 2.08275 -0.00000 0.00022 -0.00196 -0.00172 2.08103 A22 2.08151 0.00000 -0.00015 0.00346 0.00333 2.08484 A23 2.09232 0.00001 -0.00015 0.00408 0.00388 2.09620 A24 2.09290 -0.00001 0.00002 -0.00049 -0.00045 2.09245 A25 2.09797 -0.00000 0.00013 -0.00359 -0.00344 2.09453 A26 2.08135 0.00000 -0.00002 0.00022 0.00008 2.08143 A27 2.08967 0.00000 0.00027 -0.00135 -0.00110 2.08857 A28 2.11216 -0.00000 -0.00026 0.00113 0.00085 2.11301 D1 -2.81033 0.00029 0.32494 0.05256 0.37570 -2.43463 D2 -0.72423 0.00025 0.33379 0.03814 0.36201 -0.36221 D3 1.40408 0.00052 0.32728 0.14102 0.48001 1.88409 D4 -3.12847 0.00059 0.07889 -0.26089 -0.18108 2.97364 D5 0.01943 0.00043 0.05055 -0.08985 -0.04022 -0.02079 D6 -3.13367 -0.00008 0.00752 0.02183 0.02966 -3.10401 D7 0.00813 -0.00009 0.01424 -0.01111 0.00337 0.01149 D8 0.00148 0.00008 0.03647 -0.15325 -0.11702 -0.11554 D9 -3.13991 0.00008 0.04319 -0.18619 -0.14331 2.99996 D10 -3.14121 -0.00002 -0.00497 0.02287 0.01799 -3.12322 D11 0.00036 -0.00001 0.00323 -0.01735 -0.01400 -0.01364 D12 0.00018 -0.00001 -0.01158 0.05524 0.04364 0.04382 D13 -3.14143 -0.00001 -0.00338 0.01502 0.01165 -3.12978 D14 3.14123 0.00002 0.00243 -0.01205 -0.00954 3.13169 D15 -0.00028 0.00001 -0.00257 0.01305 0.01053 0.01025 D16 -0.00016 0.00002 0.00933 -0.04585 -0.03640 -0.03656 D17 3.14153 0.00001 0.00433 -0.02075 -0.01634 3.12519 D18 -0.00004 0.00000 0.00941 -0.04456 -0.03520 -0.03524 D19 -3.14153 0.00000 0.00878 -0.04185 -0.03314 3.10851 D20 3.14157 -0.00000 0.00117 -0.00410 -0.00286 3.13871 D21 0.00008 -0.00000 0.00054 -0.00140 -0.00080 -0.00072 D22 -0.00013 0.00001 -0.00523 0.02561 0.02034 0.02021 D23 -3.14141 -0.00000 -0.00486 0.01860 0.01374 -3.12767 D24 3.14137 0.00001 -0.00460 0.02291 0.01829 -3.12353 D25 0.00008 -0.00000 -0.00423 0.01590 0.01169 0.01177 D26 0.00015 -0.00000 0.00302 -0.01642 -0.01340 -0.01324 D27 -3.14151 -0.00000 0.00209 -0.01031 -0.00817 3.13351 D28 3.14144 0.00001 0.00265 -0.00942 -0.00679 3.13465 D29 -0.00022 0.00001 0.00172 -0.00331 -0.00156 -0.00178 D30 -0.00001 -0.00001 -0.00503 0.02630 0.02136 0.02135 D31 3.14149 0.00000 0.00004 0.00087 0.00100 -3.14069 D32 -3.14154 -0.00001 -0.00410 0.02018 0.01612 -3.12541 D33 -0.00003 0.00000 0.00097 -0.00525 -0.00423 -0.00426 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.644140 0.001800 NO RMS Displacement 0.152745 0.001200 NO Predicted change in Energy=-1.979033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014853 0.005103 -0.036158 2 8 0 0.017398 -0.172491 1.482442 3 6 0 1.132118 -0.116076 2.136467 4 6 0 1.182879 -0.073557 3.541771 5 6 0 2.465754 0.034857 4.156473 6 6 0 2.569451 0.058319 5.534526 7 6 0 1.403660 0.017809 6.314194 8 6 0 0.132393 -0.070429 5.722688 9 6 0 0.008930 -0.103436 4.346585 10 1 0 -0.963864 -0.170487 3.873868 11 1 0 -0.753550 -0.107827 6.348076 12 1 0 1.488026 0.049568 7.396458 13 1 0 3.541114 0.109601 6.014222 14 1 0 3.355627 0.068116 3.534825 15 1 0 2.035528 0.040597 1.543371 16 1 0 -0.807447 0.582347 -0.245155 17 1 0 0.813666 0.482194 -0.529673 18 1 0 -0.169933 -0.860670 -0.638171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.528951 0.000000 3 C 2.446071 1.293650 0.000000 4 C 3.764578 2.368326 1.406863 0.000000 5 C 4.856537 3.631512 2.425240 1.426667 0.000000 6 C 6.128729 4.794333 3.693663 2.431265 1.382149 7 C 6.500455 5.030284 4.188683 2.782700 2.405014 8 C 5.760541 4.243033 3.723240 2.420729 2.812239 9 C 4.384091 2.864988 2.479180 1.423648 2.468046 10 H 4.034478 2.584916 2.722987 2.174440 3.447362 11 H 6.431301 4.926757 4.614484 3.409733 3.897101 12 H 7.577334 6.098167 5.274620 3.868706 3.384328 13 H 7.003751 5.747449 4.570687 3.421671 2.147840 14 H 4.890466 3.926059 2.633121 2.177373 1.086014 15 H 2.565015 2.030263 1.091998 2.175694 2.648288 16 H 1.026191 2.057849 3.149893 4.328096 5.512524 17 H 1.053221 2.260810 2.750934 4.125752 4.988934 18 H 1.070574 2.237339 3.154104 4.463358 5.544134 6 7 8 9 10 6 C 0.000000 7 C 1.403065 0.000000 8 C 2.447700 1.404915 0.000000 9 C 2.827302 2.414841 1.382025 0.000000 10 H 3.910812 3.405263 2.151727 1.083645 0.000000 11 H 3.425172 2.161131 1.085082 2.141812 2.483921 12 H 2.153218 1.086012 2.157231 3.393060 4.297538 13 H 1.084835 2.160352 3.425899 3.911869 4.995437 14 H 2.148714 3.396704 3.898100 3.448009 4.339341 15 H 4.026749 4.812538 4.593576 3.462059 3.804224 16 H 6.714370 6.944981 6.076559 4.713900 4.190176 17 H 6.327477 6.884930 6.313600 4.976792 4.793409 18 H 6.815494 7.182151 6.416885 5.045116 4.633052 11 12 13 14 15 11 H 0.000000 12 H 2.479625 0.000000 13 H 4.313105 2.475754 0.000000 14 H 4.983039 4.289579 2.486671 0.000000 15 H 5.557533 5.878645 4.718056 2.389416 0.000000 16 H 6.629475 7.996706 7.636313 5.646580 3.402180 17 H 7.078680 7.966522 7.099320 4.811774 2.446521 18 H 7.050889 8.254249 7.679038 5.541310 3.230397 16 17 18 16 H 0.000000 17 H 1.648935 0.000000 18 H 1.625787 1.668089 0.000000 Stoichiometry C8H9O(1+) Framework group C1[X(C8H9O)] Deg. of freedom 48 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 -3.687536 0.013888 -0.089132 2 8 0 -2.218785 0.400845 0.086160 3 6 0 -1.305927 -0.515790 0.085918 4 6 0 0.067728 -0.214824 0.044018 5 6 0 0.985208 -1.306482 0.000507 6 6 0 2.345516 -1.062573 -0.019613 7 6 0 2.807999 0.261922 -0.039945 8 6 0 1.916111 1.347164 -0.016023 9 6 0 0.552634 1.123329 0.012615 10 1 0 -0.149295 1.948716 0.030480 11 1 0 2.299329 2.362283 -0.024918 12 1 0 3.877211 0.449984 -0.068912 13 1 0 3.053737 -1.884331 -0.021798 14 1 0 0.606547 -2.324258 0.013731 15 1 0 -1.652148 -1.545658 -0.023458 16 1 0 -4.089124 0.727710 -0.707397 17 1 0 -3.959878 -0.905890 -0.524003 18 1 0 -4.326490 0.084883 0.766921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9423338 0.8888457 0.7572660 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.5033663861 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.99D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/537438/Gau-2917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 -0.004744 0.001032 0.001301 Ang= -0.58 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999977 0.006694 0.000943 0.001083 Ang= 0.78 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -385.206761644 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0097 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 -0.001163847 -0.020104797 0.016502446 2 8 0.009794184 -0.002692155 -0.036646604 3 6 -0.004218072 0.015474673 -0.009895714 4 6 0.000934093 -0.000897720 0.003416540 5 6 -0.001748040 -0.004265687 -0.004084469 6 6 -0.000708114 0.001684846 0.001858575 7 6 0.001306447 -0.001426165 -0.000451186 8 6 -0.001954413 0.001722155 0.000147195 9 6 0.001519968 -0.004044424 -0.000707808 10 1 -0.000893559 -0.000064689 -0.000188125 11 1 0.000048735 0.000538883 0.000026159 12 1 -0.000277498 -0.000329429 0.000189386 13 1 0.000112774 0.000919113 -0.000502083 14 1 0.000613489 -0.000003128 0.000004920 15 1 0.002303344 -0.005190626 0.001939907 16 1 -0.044230903 0.033883930 0.003549091 17 1 0.038018800 0.016082490 0.011010805 18 1 0.000542612 -0.031287270 0.013830965 ------------------------------------------------------------------- Cartesian Forces: Max 0.044230903 RMS 0.012706775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053780091 RMS 0.011182246 Search for a local minimum. Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 7 5 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.01819 0.01899 0.01984 0.02011 Eigenvalues --- 0.02026 0.02048 0.02121 0.02130 0.02188 Eigenvalues --- 0.02204 0.02493 0.03656 0.08171 0.09918 Eigenvalues --- 0.15536 0.15932 0.15982 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16081 0.16907 0.21989 Eigenvalues --- 0.21997 0.22135 0.23458 0.24986 0.25182 Eigenvalues --- 0.29857 0.33412 0.34400 0.35194 0.35244 Eigenvalues --- 0.35333 0.35404 0.35428 0.35435 0.38706 Eigenvalues --- 0.39400 0.40774 0.43638 0.44122 0.44379 Eigenvalues --- 0.46490 0.48557 0.71380 RFO step: Lambda=-4.73019833D-04 EMin= 9.81297789D-04 Quartic linear search produced a step of -0.93459. Iteration 1 RMS(Cart)= 0.13109422 RMS(Int)= 0.02053277 Iteration 2 RMS(Cart)= 0.03408407 RMS(Int)= 0.00119158 Iteration 3 RMS(Cart)= 0.00122220 RMS(Int)= 0.00054337 Iteration 4 RMS(Cart)= 0.00000307 RMS(Int)= 0.00054337 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88930 -0.04474 -0.12296 0.00224 -0.12072 2.76858 R2 1.93922 0.05378 0.11158 0.01466 0.12624 2.06546 R3 1.99030 0.03096 0.06767 0.01328 0.08094 2.07124 R4 2.02309 0.01743 0.03387 0.01230 0.04617 2.06926 R5 2.44464 -0.00654 -0.01917 0.00038 -0.01879 2.42585 R6 2.65859 -0.00051 0.00386 0.00031 0.00417 2.66275 R7 2.06358 0.00011 0.00294 -0.00025 0.00268 2.06626 R8 2.69601 -0.00303 -0.00983 0.00018 -0.00965 2.68637 R9 2.69031 -0.00041 -0.00189 -0.00024 -0.00212 2.68818 R10 2.61188 0.00134 0.00514 -0.00017 0.00498 2.61686 R11 2.05227 0.00050 0.00125 0.00000 0.00125 2.05352 R12 2.65141 0.00014 -0.00209 0.00019 -0.00191 2.64950 R13 2.05004 -0.00008 -0.00021 0.00002 -0.00019 2.04985 R14 2.65490 0.00088 0.00340 -0.00045 0.00294 2.65785 R15 2.05227 0.00016 0.00048 -0.00003 0.00045 2.05272 R16 2.61165 -0.00013 -0.00041 0.00025 -0.00017 2.61148 R17 2.05051 -0.00004 -0.00033 0.00007 -0.00026 2.05025 R18 2.04779 0.00089 0.00211 -0.00003 0.00208 2.04987 A1 1.84311 -0.00315 -0.00778 0.02037 0.01396 1.85707 A2 2.11386 -0.02849 -0.18769 0.00202 -0.18518 1.92867 A3 2.05429 -0.02719 -0.18435 -0.01074 -0.19502 1.85927 A4 1.83124 0.01926 0.11022 0.00353 0.11555 1.94679 A5 1.77426 0.02338 0.16029 -0.00468 0.15668 1.93095 A6 1.80672 0.02924 0.14080 -0.00926 0.13078 1.93750 A7 2.09268 -0.00442 0.01189 0.01142 0.02331 2.11598 A8 2.13816 -0.00403 -0.00753 -0.00088 -0.00672 2.13144 A9 2.03146 0.00487 0.02423 -0.00357 0.02235 2.05381 A10 2.10405 0.00005 -0.00817 0.00025 -0.00622 2.09783 A11 2.05458 -0.00083 -0.00135 -0.00045 -0.00179 2.05278 A12 2.13448 -0.00087 -0.00481 0.00068 -0.00412 2.13036 A13 2.09383 0.00171 0.00640 -0.00028 0.00620 2.10004 A14 2.09248 -0.00099 -0.00395 0.00000 -0.00383 2.08865 A15 2.08576 0.00087 0.00706 -0.00034 0.00676 2.09252 A16 2.10449 0.00015 -0.00274 0.00022 -0.00248 2.10201 A17 2.08428 0.00013 0.00071 0.00014 0.00089 2.08517 A18 2.10467 -0.00058 -0.00451 0.00003 -0.00450 2.10017 A19 2.09423 0.00046 0.00380 -0.00017 0.00362 2.09785 A20 2.11730 0.00017 0.00144 -0.00031 0.00116 2.11846 A21 2.08103 0.00023 0.00187 0.00004 0.00190 2.08292 A22 2.08484 -0.00040 -0.00329 0.00027 -0.00304 2.08180 A23 2.09620 -0.00097 -0.00380 0.00022 -0.00356 2.09264 A24 2.09245 0.00041 0.00044 0.00011 0.00054 2.09298 A25 2.09453 0.00057 0.00337 -0.00032 0.00303 2.09756 A26 2.08143 0.00000 -0.00009 0.00000 -0.00002 2.08141 A27 2.08857 0.00023 0.00135 0.00004 0.00140 2.08997 A28 2.11301 -0.00022 -0.00110 -0.00012 -0.00120 2.11181 D1 -2.43463 0.00263 0.03364 0.16431 0.19850 -2.23613 D2 -0.36221 0.00722 0.05691 0.18748 0.24227 -0.11994 D3 1.88409 -0.01014 -0.06107 0.16177 0.10226 1.98635 D4 2.97364 0.00583 0.26265 -0.07459 0.18770 -3.12185 D5 -0.02079 -0.00110 0.09745 -0.04228 0.05553 0.03474 D6 -3.10401 -0.00380 -0.01881 0.01506 -0.00393 -3.10794 D7 0.01149 -0.00310 0.01372 0.01318 0.02674 0.03823 D8 -0.11554 0.00378 0.15255 -0.01888 0.13383 0.01829 D9 2.99996 0.00448 0.18508 -0.02075 0.16450 -3.11872 D10 -3.12322 -0.00077 -0.02270 0.00395 -0.01877 3.14119 D11 -0.01364 0.00025 0.01691 -0.00024 0.01663 0.00299 D12 0.04382 -0.00141 -0.05450 0.00576 -0.04873 -0.00490 D13 -3.12978 -0.00039 -0.01489 0.00157 -0.01332 3.14008 D14 3.13169 0.00059 0.01179 -0.00339 0.00837 3.14007 D15 0.01025 -0.00025 -0.01288 0.00065 -0.01226 -0.00201 D16 -0.03656 0.00126 0.04507 -0.00531 0.03973 0.00318 D17 3.12519 0.00043 0.02039 -0.00127 0.01910 -3.13889 D18 -0.03524 0.00103 0.04404 -0.00375 0.04031 0.00506 D19 3.10851 0.00100 0.04137 -0.00381 0.03757 -3.13710 D20 3.13871 -0.00002 0.00406 0.00050 0.00454 -3.13994 D21 -0.00072 -0.00004 0.00139 0.00043 0.00180 0.00108 D22 0.02021 -0.00050 -0.02520 0.00134 -0.02384 -0.00363 D23 -3.12767 -0.00022 -0.01859 0.00186 -0.01673 3.13878 D24 -3.12353 -0.00047 -0.02254 0.00141 -0.02112 3.13853 D25 0.01177 -0.00020 -0.01594 0.00193 -0.01401 -0.00224 D26 -0.01324 0.00039 0.01609 -0.00093 0.01516 0.00192 D27 3.13351 0.00031 0.01011 -0.00312 0.00697 3.14049 D28 3.13465 0.00011 0.00948 -0.00145 0.00803 -3.14050 D29 -0.00178 0.00003 0.00349 -0.00364 -0.00015 -0.00193 D30 0.02135 -0.00081 -0.02592 0.00292 -0.02302 -0.00168 D31 -3.14069 0.00004 -0.00089 -0.00118 -0.00210 3.14040 D32 -3.12541 -0.00073 -0.01992 0.00511 -0.01482 -3.14024 D33 -0.00426 0.00012 0.00510 0.00101 0.00611 0.00184 Item Value Threshold Converged? Maximum Force 0.053780 0.000450 NO RMS Force 0.011182 0.000300 NO Maximum Displacement 0.640368 0.001800 NO RMS Displacement 0.153024 0.001200 NO Predicted change in Energy=-6.388250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007910 -0.014231 -0.004085 2 8 0 0.021074 -0.013976 1.460699 3 6 0 1.130993 0.023681 2.104562 4 6 0 1.181550 0.001127 3.512542 5 6 0 2.460187 0.089168 4.127502 6 6 0 2.559283 0.071391 5.508621 7 6 0 1.395313 -0.039555 6.282331 8 6 0 0.124945 -0.129148 5.685421 9 6 0 0.007929 -0.110823 4.308570 10 1 0 -0.962808 -0.179932 3.829441 11 1 0 -0.760143 -0.215281 6.306956 12 1 0 1.475682 -0.055947 7.365482 13 1 0 3.529186 0.142130 5.989180 14 1 0 3.352239 0.173055 3.512629 15 1 0 2.054023 0.089210 1.522080 16 1 0 -0.688986 0.787975 -0.299443 17 1 0 0.998733 0.143326 -0.408040 18 1 0 -0.404685 -0.988633 -0.307637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465071 0.000000 3 C 2.396858 1.283704 0.000000 4 C 3.712374 2.357327 1.409069 0.000000 5 C 4.813752 3.615488 2.421433 1.421563 0.000000 6 C 6.081755 4.778647 3.691871 2.426400 1.384783 7 C 6.441172 5.013713 4.186600 2.778323 2.407034 8 C 5.692217 4.227568 3.722639 2.419667 2.815694 9 C 4.313765 2.849547 2.477299 1.422525 2.467053 10 H 3.954138 2.570312 2.720417 2.175196 3.446470 11 H 6.358892 4.912945 4.614500 3.409655 3.900414 12 H 7.517533 6.081456 5.272802 3.864572 3.387451 13 H 6.960943 5.730476 4.566796 3.415408 2.147419 14 H 4.867541 3.916894 2.634180 2.177488 1.086675 15 H 2.567382 2.036492 1.093419 2.175065 2.636891 16 H 1.092994 2.060439 3.110580 4.318479 5.477542 17 H 1.096053 2.114887 2.518924 3.927418 4.765494 18 H 1.095004 2.063550 3.033445 4.253180 5.388841 6 7 8 9 10 6 C 0.000000 7 C 1.402057 0.000000 8 C 2.448975 1.406472 0.000000 9 C 2.825373 2.413637 1.381936 0.000000 10 H 3.909979 3.405453 2.151848 1.084745 0.000000 11 H 3.426092 2.162747 1.084944 2.143454 2.486042 12 H 2.153681 1.086253 2.156955 3.391463 4.297115 13 H 1.084736 2.161565 3.428516 3.909947 4.994619 14 H 2.150139 3.397942 3.902279 3.449422 4.341037 15 H 4.018471 4.807335 4.593738 3.462808 3.807575 16 H 6.693157 6.953334 6.109189 4.746294 4.249647 17 H 6.119426 6.704609 6.161819 4.826250 4.680639 18 H 6.613442 6.896986 6.077497 4.717008 4.252166 11 12 13 14 15 11 H 0.000000 12 H 2.478866 0.000000 13 H 4.315909 2.479985 0.000000 14 H 4.987058 4.291665 2.483057 0.000000 15 H 5.559432 5.873747 4.704666 2.377957 0.000000 16 H 6.682521 8.009311 7.599794 5.589412 3.366054 17 H 6.950785 7.790689 6.879507 4.572912 2.200439 18 H 6.669128 7.955027 7.510251 5.482557 3.248824 16 17 18 16 H 0.000000 17 H 1.809906 0.000000 18 H 1.799230 1.805821 0.000000 Stoichiometry C8H9O(1+) Framework group C1[X(C8H9O)] Deg. of freedom 48 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 -3.645575 0.037054 0.005393 2 8 0 -2.221331 0.379126 -0.025383 3 6 0 -1.317116 -0.531450 0.008454 4 6 0 0.057700 -0.222695 0.003349 5 6 0 0.976641 -1.307306 0.000650 6 6 0 2.337773 -1.052523 -0.004864 7 6 0 2.791227 0.274177 -0.001532 8 6 0 1.891846 1.355498 0.002949 9 6 0 0.530297 1.119028 0.006436 10 1 0 -0.179209 1.939548 0.011021 11 1 0 2.268776 2.372855 0.006504 12 1 0 3.859382 0.471631 -0.003209 13 1 0 3.048447 -1.872008 -0.011170 14 1 0 0.607926 -2.329515 -0.000276 15 1 0 -1.646604 -1.573870 0.027495 16 1 0 -4.105639 0.554629 -0.840239 17 1 0 -3.781357 -1.048287 -0.064826 18 1 0 -4.037835 0.421312 0.952764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9311875 0.9054262 0.7687951 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.4133491241 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.94D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/537438/Gau-2917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.002905 0.000435 -0.000009 Ang= 0.34 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999974 0.007082 -0.000606 -0.001212 Ang= 0.83 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -385.227378960 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0098 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 0.000031298 -0.001754729 -0.001630146 2 8 -0.000028681 -0.000736641 -0.001861553 3 6 -0.000217694 0.001798776 -0.000731079 4 6 0.000123802 -0.000843964 0.000102423 5 6 -0.000147619 -0.000032760 -0.000184485 6 6 -0.000037105 -0.000039051 0.000123359 7 6 0.000087825 0.000255675 -0.000042629 8 6 -0.000086553 -0.000306500 -0.000020071 9 6 0.000033740 0.000547806 -0.000011539 10 1 -0.000026522 -0.000022280 -0.000008928 11 1 0.000012177 0.000032779 0.000000611 12 1 -0.000004199 -0.000001756 0.000004892 13 1 0.000005220 -0.000097492 -0.000008272 14 1 0.000015685 -0.000028426 0.000004023 15 1 0.000053991 -0.000254505 0.000091068 16 1 0.001616975 -0.001419817 0.001305549 17 1 -0.002116979 0.000189186 0.001721564 18 1 0.000684641 0.002713699 0.001145211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713699 RMS 0.000837818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002980115 RMS 0.000657003 Search for a local minimum. Step number 8 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 DE= -2.90D-04 DEPred=-6.39D-04 R= 4.54D-01 Trust test= 4.54D-01 RLast= 3.21D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.01817 0.01896 0.01925 0.02010 Eigenvalues --- 0.02029 0.02050 0.02122 0.02129 0.02188 Eigenvalues --- 0.02202 0.02736 0.03807 0.10269 0.10683 Eigenvalues --- 0.15537 0.15897 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.17631 0.21997 Eigenvalues --- 0.22000 0.22086 0.23471 0.24995 0.25011 Eigenvalues --- 0.31227 0.33414 0.34398 0.35196 0.35244 Eigenvalues --- 0.35404 0.35420 0.35428 0.35669 0.39386 Eigenvalues --- 0.40785 0.43373 0.43640 0.44120 0.44772 Eigenvalues --- 0.46490 0.48558 0.71611 RFO step: Lambda=-1.04981485D-04 EMin= 9.36377284D-04 Quartic linear search produced a step of -0.15783. Iteration 1 RMS(Cart)= 0.02382524 RMS(Int)= 0.00061533 Iteration 2 RMS(Cart)= 0.00063931 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76858 -0.00255 -0.00171 -0.00268 -0.00439 2.76419 R2 2.06546 -0.00240 -0.00108 -0.00513 -0.00621 2.05925 R3 2.07124 -0.00255 -0.00135 -0.00563 -0.00697 2.06427 R4 2.06926 -0.00298 -0.00157 -0.00690 -0.00846 2.06079 R5 2.42585 -0.00047 -0.00027 -0.00010 -0.00037 2.42548 R6 2.66275 -0.00003 -0.00001 0.00036 0.00035 2.66310 R7 2.06626 -0.00002 0.00007 -0.00023 -0.00016 2.06611 R8 2.68637 -0.00016 -0.00014 -0.00030 -0.00044 2.68593 R9 2.68818 -0.00004 0.00002 -0.00017 -0.00015 2.68803 R10 2.61686 0.00008 0.00008 0.00015 0.00023 2.61709 R11 2.05352 0.00001 0.00001 0.00001 0.00002 2.05354 R12 2.64950 -0.00006 -0.00005 -0.00016 -0.00021 2.64929 R13 2.04985 -0.00001 -0.00001 -0.00001 -0.00001 2.04984 R14 2.65785 0.00005 0.00011 -0.00005 0.00006 2.65791 R15 2.05272 0.00000 0.00001 -0.00000 0.00001 2.05273 R16 2.61148 -0.00002 -0.00004 0.00006 0.00002 2.61150 R17 2.05025 -0.00001 -0.00001 -0.00002 -0.00003 2.05022 R18 2.04987 0.00003 0.00003 0.00003 0.00006 2.04993 A1 1.85707 -0.00103 -0.00352 0.00331 -0.00018 1.85688 A2 1.92867 -0.00108 -0.00247 -0.00065 -0.00309 1.92558 A3 1.85927 0.00008 -0.00035 -0.00109 -0.00143 1.85783 A4 1.94679 0.00034 0.00038 -0.00155 -0.00113 1.94566 A5 1.93095 0.00050 0.00234 -0.00161 0.00074 1.93169 A6 1.93750 0.00107 0.00314 0.00165 0.00480 1.94230 A7 2.11598 -0.00089 -0.00167 0.00369 0.00202 2.11801 A8 2.13144 -0.00019 -0.00021 0.00036 0.00018 2.13162 A9 2.05381 0.00021 0.00056 -0.00038 0.00022 2.05404 A10 2.09783 -0.00001 -0.00040 0.00004 -0.00032 2.09751 A11 2.05278 -0.00000 0.00006 -0.00003 0.00003 2.05281 A12 2.13036 -0.00004 -0.00016 0.00014 -0.00002 2.13034 A13 2.10004 0.00005 0.00010 -0.00010 0.00000 2.10004 A14 2.08865 -0.00002 -0.00006 0.00010 0.00003 2.08869 A15 2.09252 0.00002 0.00013 -0.00004 0.00008 2.09260 A16 2.10201 -0.00000 -0.00007 -0.00004 -0.00011 2.10190 A17 2.08517 -0.00001 -0.00002 0.00001 -0.00001 2.08516 A18 2.10017 -0.00000 -0.00005 0.00004 -0.00001 2.10016 A19 2.09785 0.00001 0.00007 -0.00005 0.00002 2.09787 A20 2.11846 0.00001 0.00006 -0.00007 -0.00001 2.11844 A21 2.08292 0.00000 0.00002 0.00003 0.00005 2.08297 A22 2.08180 -0.00001 -0.00008 0.00004 -0.00004 2.08177 A23 2.09264 -0.00004 -0.00008 -0.00003 -0.00012 2.09252 A24 2.09298 0.00001 -0.00001 -0.00001 -0.00002 2.09296 A25 2.09756 0.00003 0.00009 0.00005 0.00014 2.09770 A26 2.08141 0.00001 -0.00001 0.00012 0.00011 2.08152 A27 2.08997 0.00000 0.00001 0.00000 0.00001 2.08997 A28 2.11181 -0.00001 0.00000 -0.00012 -0.00012 2.11169 D1 -2.23613 0.00044 -0.02565 0.09840 0.07278 -2.16335 D2 -0.11994 -0.00040 -0.02863 0.09820 0.06954 -0.05040 D3 1.98635 0.00033 -0.02645 0.09916 0.07271 2.05907 D4 -3.12185 0.00020 0.01473 -0.00762 0.00711 -3.11474 D5 0.03474 -0.00044 0.00769 -0.00909 -0.00139 0.03335 D6 -3.10794 -0.00060 -0.00256 -0.00846 -0.01102 -3.11896 D7 0.03823 -0.00068 -0.00190 -0.01359 -0.01549 0.02274 D8 0.01829 0.00005 0.00464 -0.00695 -0.00231 0.01598 D9 -3.11872 -0.00003 0.00529 -0.01208 -0.00679 -3.12551 D10 3.14119 -0.00003 -0.00087 0.00167 0.00080 -3.14120 D11 0.00299 -0.00007 0.00023 -0.00376 -0.00353 -0.00055 D12 -0.00490 0.00004 -0.00151 0.00670 0.00519 0.00029 D13 3.14008 0.00000 -0.00041 0.00127 0.00086 3.14094 D14 3.14007 0.00002 0.00067 -0.00202 -0.00135 3.13871 D15 -0.00201 0.00006 -0.00024 0.00343 0.00319 0.00118 D16 0.00318 -0.00006 0.00134 -0.00728 -0.00594 -0.00277 D17 -3.13889 -0.00002 0.00043 -0.00184 -0.00141 -3.14030 D18 0.00506 -0.00005 0.00108 -0.00494 -0.00387 0.00120 D19 -3.13710 -0.00006 0.00106 -0.00560 -0.00455 3.14153 D20 -3.13994 -0.00000 -0.00003 0.00052 0.00049 -3.13945 D21 0.00108 -0.00002 -0.00005 -0.00014 -0.00019 0.00088 D22 -0.00363 0.00006 -0.00049 0.00389 0.00339 -0.00024 D23 3.13878 0.00001 -0.00050 0.00029 -0.00021 3.13857 D24 3.13853 0.00008 -0.00047 0.00455 0.00407 -3.14058 D25 -0.00224 0.00002 -0.00048 0.00095 0.00047 -0.00177 D26 0.00192 -0.00008 0.00033 -0.00452 -0.00419 -0.00227 D27 3.14049 -0.00001 0.00061 -0.00219 -0.00159 3.13890 D28 -3.14050 -0.00002 0.00033 -0.00092 -0.00059 -3.14108 D29 -0.00193 0.00005 0.00061 0.00140 0.00202 0.00009 D30 -0.00168 0.00007 -0.00074 0.00613 0.00539 0.00371 D31 3.14040 0.00003 0.00018 0.00061 0.00079 3.14120 D32 -3.14024 0.00001 -0.00102 0.00380 0.00278 -3.13746 D33 0.00184 -0.00003 -0.00010 -0.00172 -0.00182 0.00002 Item Value Threshold Converged? Maximum Force 0.002980 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.123830 0.001800 NO RMS Displacement 0.023794 0.001200 NO Predicted change in Energy=-6.488511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008010 -0.022910 -0.003276 2 8 0 0.022705 -0.020144 1.459148 3 6 0 1.131270 0.034568 2.103725 4 6 0 1.181797 0.006176 3.511787 5 6 0 2.459461 0.100650 4.127280 6 6 0 2.558591 0.076546 5.508423 7 6 0 1.395097 -0.042390 6.281461 8 6 0 0.125413 -0.137793 5.683924 9 6 0 0.008479 -0.112305 4.307169 10 1 0 -0.961802 -0.184987 3.827575 11 1 0 -0.759235 -0.231563 6.304952 12 1 0 1.475453 -0.063940 7.364527 13 1 0 3.528272 0.147867 5.989332 14 1 0 3.351334 0.190322 3.512945 15 1 0 2.053859 0.111453 1.522088 16 1 0 -0.639801 0.814198 -0.299174 17 1 0 1.003091 0.077798 -0.404262 18 1 0 -0.459368 -0.970007 -0.300813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.462749 0.000000 3 C 2.395979 1.283506 0.000000 4 C 3.711085 2.357438 1.409254 0.000000 5 C 4.813021 3.615425 2.421411 1.421331 0.000000 6 C 6.080802 4.778775 3.692015 2.426328 1.384905 7 C 6.439488 5.013847 4.186765 2.778300 2.407037 8 C 5.689924 4.227661 3.722805 2.419681 2.815631 9 C 4.311403 2.849547 2.477376 1.422443 2.466784 10 H 3.951128 2.570190 2.720443 2.175151 3.446223 11 H 6.356226 4.913039 4.614666 3.409677 3.900337 12 H 7.515774 6.081603 5.272969 3.864552 3.387496 13 H 6.960302 5.730601 4.566880 3.415297 2.147516 14 H 4.867697 3.916906 2.634169 2.177338 1.086685 15 H 2.568285 2.036385 1.093337 2.174966 2.636599 16 H 1.089710 2.055903 3.085197 4.300528 5.450511 17 H 1.092363 2.107853 2.511633 3.920778 4.759875 18 H 1.090525 2.057206 3.053049 4.264068 5.410534 6 7 8 9 10 6 C 0.000000 7 C 1.401946 0.000000 8 C 2.448898 1.406503 0.000000 9 C 2.825199 2.413592 1.381947 0.000000 10 H 3.909835 3.405416 2.151811 1.084775 0.000000 11 H 3.425983 2.162749 1.084929 2.143536 2.486081 12 H 2.153613 1.086257 2.156964 3.391429 4.297079 13 H 1.084731 2.161474 3.428458 3.909770 4.994471 14 H 2.150190 3.397896 3.902227 3.449210 4.340851 15 H 4.018313 4.807210 4.593681 3.462704 3.807540 16 H 6.670984 6.941132 6.106497 4.743108 4.258183 17 H 6.113871 6.698284 6.154901 4.819022 4.673147 18 H 6.629523 6.901148 6.070554 4.710417 4.232291 11 12 13 14 15 11 H 0.000000 12 H 2.478835 0.000000 13 H 4.315819 2.479937 0.000000 14 H 4.986989 4.291650 2.483063 0.000000 15 H 5.559402 5.873620 4.704412 2.377641 0.000000 16 H 6.687479 7.998609 7.573780 5.554335 3.326658 17 H 6.943706 7.784427 6.874554 4.568525 2.194555 18 H 6.653672 7.957508 7.531059 5.514759 3.287679 16 17 18 16 H 0.000000 17 H 1.803447 0.000000 18 H 1.793307 1.802050 0.000000 Stoichiometry C8H9O(1+) Framework group C1[X(C8H9O)] Deg. of freedom 48 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 -3.644320 0.038148 0.011463 2 8 0 -2.221931 0.377638 -0.023000 3 6 0 -1.317341 -0.532610 0.000554 4 6 0 0.057531 -0.223222 0.000070 5 6 0 0.976821 -1.307237 -0.001092 6 6 0 2.337977 -1.051857 -0.001131 7 6 0 2.790804 0.274941 0.001439 8 6 0 1.890908 1.355882 0.003777 9 6 0 0.529479 1.118646 0.000838 10 1 0 -0.180423 1.938872 0.002939 11 1 0 2.267386 2.373386 0.008277 12 1 0 3.858865 0.472911 0.004267 13 1 0 3.049002 -1.871054 -0.001958 14 1 0 0.608657 -2.329656 -0.001059 15 1 0 -1.646070 -1.575255 0.015140 16 1 0 -4.091929 0.499208 -0.868615 17 1 0 -3.775888 -1.046246 0.005519 18 1 0 -4.045310 0.480584 0.923989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9326459 0.9058150 0.7690810 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.5239201700 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.94D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-13362/537438/Gau-2917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001631 0.000059 -0.000075 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -385.227451013 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0098 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 0.000402808 -0.000212826 0.000051058 2 8 -0.000228218 -0.000896404 -0.000314981 3 6 -0.000148333 0.000798122 -0.000555680 4 6 -0.000053296 0.000225174 -0.000059944 5 6 0.000029390 -0.000319902 -0.000065565 6 6 -0.000004246 0.000073232 0.000018836 7 6 0.000059749 -0.000182208 -0.000012048 8 6 -0.000073186 0.000118114 -0.000036761 9 6 -0.000020397 -0.000117344 0.000011592 10 1 -0.000010756 0.000030915 -0.000002800 11 1 -0.000004006 0.000065291 -0.000002913 12 1 -0.000005972 0.000056289 0.000004402 13 1 -0.000000273 0.000025305 -0.000008760 14 1 0.000007576 0.000023170 0.000007139 15 1 0.000099173 -0.000212808 0.000011041 16 1 -0.000009827 0.000190965 0.000285884 17 1 0.000006859 0.000194944 0.000359123 18 1 -0.000047045 0.000139972 0.000310376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896404 RMS 0.000229480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023554 RMS 0.000221671 Search for a local minimum. Step number 9 out of a maximum of 89 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 8 9 DE= -7.21D-05 DEPred=-6.49D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 7.1352D-01 3.8330D-01 Trust test= 1.11D+00 RLast= 1.28D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00099 0.01514 0.01821 0.01909 0.02010 Eigenvalues --- 0.02030 0.02103 0.02126 0.02145 0.02187 Eigenvalues --- 0.02210 0.02896 0.03815 0.10006 0.10694 Eigenvalues --- 0.15486 0.15898 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.17531 0.21998 Eigenvalues --- 0.22000 0.22115 0.23474 0.24991 0.25516 Eigenvalues --- 0.32116 0.33413 0.34413 0.35197 0.35244 Eigenvalues --- 0.35404 0.35423 0.35428 0.36662 0.39371 Eigenvalues --- 0.39508 0.40787 0.43647 0.44123 0.44429 Eigenvalues --- 0.46490 0.48561 0.71430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-4.25007483D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34504 -0.34504 Iteration 1 RMS(Cart)= 0.00794355 RMS(Int)= 0.00008256 Iteration 2 RMS(Cart)= 0.00017381 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76419 -0.00101 -0.00151 -0.00046 -0.00197 2.76222 R2 2.05925 0.00007 -0.00214 0.00143 -0.00071 2.05854 R3 2.06427 -0.00011 -0.00241 0.00159 -0.00081 2.06345 R4 2.06079 -0.00019 -0.00292 0.00179 -0.00113 2.05967 R5 2.42548 -0.00043 -0.00013 -0.00019 -0.00032 2.42515 R6 2.66310 -0.00015 0.00012 -0.00039 -0.00026 2.66284 R7 2.06611 0.00006 -0.00005 0.00016 0.00010 2.06621 R8 2.68593 -0.00002 -0.00015 0.00013 -0.00003 2.68590 R9 2.68803 0.00002 -0.00005 0.00010 0.00005 2.68808 R10 2.61709 -0.00000 0.00008 -0.00008 -0.00000 2.61709 R11 2.05354 0.00000 0.00001 -0.00000 0.00000 2.05354 R12 2.64929 0.00001 -0.00007 0.00007 -0.00000 2.64929 R13 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R14 2.65791 0.00006 0.00002 0.00008 0.00010 2.65801 R15 2.05273 0.00000 0.00000 0.00000 0.00001 2.05273 R16 2.61150 -0.00004 0.00001 -0.00007 -0.00006 2.61144 R17 2.05022 -0.00000 -0.00001 -0.00000 -0.00001 2.05021 R18 2.04993 0.00001 0.00002 -0.00001 0.00001 2.04994 A1 1.85688 -0.00044 -0.00006 -0.00097 -0.00103 1.85585 A2 1.92558 -0.00040 -0.00107 -0.00049 -0.00155 1.92403 A3 1.85783 -0.00019 -0.00049 0.00079 0.00030 1.85813 A4 1.94566 0.00020 -0.00039 -0.00055 -0.00094 1.94472 A5 1.93169 0.00029 0.00026 -0.00031 -0.00005 1.93163 A6 1.94230 0.00047 0.00166 0.00146 0.00312 1.94541 A7 2.11801 -0.00102 0.00070 -0.00369 -0.00300 2.11501 A8 2.13162 -0.00018 0.00006 -0.00053 -0.00048 2.13114 A9 2.05404 0.00015 0.00008 0.00034 0.00041 2.05444 A10 2.09751 0.00003 -0.00011 0.00020 0.00009 2.09760 A11 2.05281 -0.00002 0.00001 -0.00002 -0.00002 2.05279 A12 2.13034 -0.00004 -0.00001 -0.00008 -0.00009 2.13024 A13 2.10004 0.00005 0.00000 0.00011 0.00011 2.10015 A14 2.08869 -0.00003 0.00001 -0.00006 -0.00005 2.08864 A15 2.09260 0.00003 0.00003 0.00003 0.00006 2.09266 A16 2.10190 0.00000 -0.00004 0.00003 -0.00001 2.10189 A17 2.08516 -0.00001 -0.00000 -0.00003 -0.00003 2.08513 A18 2.10016 -0.00001 -0.00000 0.00002 0.00001 2.10017 A19 2.09787 0.00001 0.00001 0.00001 0.00002 2.09789 A20 2.11844 0.00002 -0.00000 0.00007 0.00007 2.11851 A21 2.08297 -0.00001 0.00002 -0.00006 -0.00005 2.08292 A22 2.08177 -0.00001 -0.00001 -0.00000 -0.00001 2.08175 A23 2.09252 -0.00002 -0.00004 0.00000 -0.00004 2.09248 A24 2.09296 0.00001 -0.00001 0.00004 0.00003 2.09299 A25 2.09770 0.00001 0.00005 -0.00004 0.00001 2.09771 A26 2.08152 -0.00002 0.00004 -0.00008 -0.00005 2.08147 A27 2.08997 0.00001 0.00000 0.00003 0.00003 2.09001 A28 2.11169 0.00001 -0.00004 0.00006 0.00002 2.11171 D1 -2.16335 0.00011 0.02511 -0.00040 0.02471 -2.13864 D2 -0.05040 -0.00015 0.02399 -0.00192 0.02207 -0.02832 D3 2.05907 0.00008 0.02509 0.00005 0.02514 2.08421 D4 -3.11474 -0.00035 0.00245 -0.02147 -0.01902 -3.13376 D5 0.03335 -0.00057 -0.00048 -0.02268 -0.02316 0.01019 D6 -3.11896 -0.00032 -0.00380 -0.01189 -0.01569 -3.13465 D7 0.02274 -0.00030 -0.00535 -0.01184 -0.01718 0.00556 D8 0.01598 -0.00009 -0.00080 -0.01065 -0.01145 0.00453 D9 -3.12551 -0.00008 -0.00234 -0.01060 -0.01294 -3.13845 D10 -3.14120 -0.00004 0.00028 -0.00156 -0.00128 3.14070 D11 -0.00055 0.00001 -0.00122 0.00011 -0.00111 -0.00165 D12 0.00029 -0.00005 0.00179 -0.00161 0.00018 0.00047 D13 3.14094 -0.00000 0.00030 0.00006 0.00035 3.14129 D14 3.13871 0.00007 -0.00047 0.00329 0.00282 3.14153 D15 0.00118 -0.00002 0.00110 -0.00081 0.00028 0.00146 D16 -0.00277 0.00008 -0.00205 0.00334 0.00129 -0.00148 D17 -3.14030 -0.00001 -0.00049 -0.00076 -0.00124 -3.14155 D18 0.00120 0.00002 -0.00133 0.00016 -0.00118 0.00002 D19 3.14153 0.00004 -0.00157 0.00125 -0.00032 3.14122 D20 -3.13945 -0.00003 0.00017 -0.00152 -0.00135 -3.14080 D21 0.00088 -0.00001 -0.00007 -0.00042 -0.00049 0.00040 D22 -0.00024 -0.00002 0.00117 -0.00043 0.00074 0.00050 D23 3.13857 0.00005 -0.00007 0.00285 0.00278 3.14134 D24 -3.14058 -0.00004 0.00141 -0.00152 -0.00012 -3.14070 D25 -0.00177 0.00003 0.00016 0.00175 0.00191 0.00014 D26 -0.00227 0.00004 -0.00145 0.00219 0.00074 -0.00153 D27 3.13890 0.00005 -0.00055 0.00195 0.00140 3.14030 D28 -3.14108 -0.00002 -0.00020 -0.00109 -0.00129 3.14081 D29 0.00009 -0.00001 0.00070 -0.00132 -0.00063 -0.00054 D30 0.00371 -0.00008 0.00186 -0.00359 -0.00173 0.00198 D31 3.14120 0.00002 0.00027 0.00056 0.00084 -3.14115 D32 -3.13746 -0.00008 0.00096 -0.00335 -0.00239 -3.13985 D33 0.00002 0.00001 -0.00063 0.00080 0.00018 0.00020 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.043846 0.001800 NO RMS Displacement 0.007942 0.001200 NO Predicted change in Energy=-2.132400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006531 -0.022982 -0.001873 2 8 0 0.022260 -0.043347 1.459406 3 6 0 1.130027 0.029436 2.103230 4 6 0 1.181155 0.002185 3.511152 5 6 0 2.459030 0.097753 4.126006 6 6 0 2.558575 0.076321 5.507163 7 6 0 1.395159 -0.039588 6.280776 8 6 0 0.125168 -0.135501 5.683843 9 6 0 0.007982 -0.114439 4.307068 10 1 0 -0.962543 -0.186806 3.827909 11 1 0 -0.759503 -0.225566 6.305375 12 1 0 1.475637 -0.056425 7.363920 13 1 0 3.528422 0.148201 5.987646 14 1 0 3.350717 0.186321 3.511238 15 1 0 2.051518 0.117089 1.521271 16 1 0 -0.638715 0.818045 -0.284117 17 1 0 1.004933 0.087733 -0.398101 18 1 0 -0.456686 -0.964892 -0.315103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.461704 0.000000 3 C 2.392899 1.283337 0.000000 4 C 3.708446 2.356856 1.409113 0.000000 5 C 4.809673 3.615040 2.421269 1.421318 0.000000 6 C 6.077754 4.778236 3.691843 2.426281 1.384905 7 C 6.437133 5.013030 4.186520 2.778194 2.407014 8 C 5.688354 4.226695 3.722598 2.419639 2.815702 9 C 4.309935 2.848585 2.477214 1.422469 2.466870 10 H 3.950699 2.569090 2.720318 2.175200 3.446302 11 H 6.355264 4.912003 4.614474 3.409649 3.900403 12 H 7.513510 6.080769 5.272730 3.864450 3.387465 13 H 6.956977 5.730167 4.566737 3.415261 2.147521 14 H 4.863833 3.916808 2.634116 2.177362 1.086688 15 H 2.564206 2.036530 1.093391 2.174939 2.636491 16 H 1.089332 2.053961 3.074049 4.287379 5.437282 17 H 1.091931 2.105508 2.505136 3.914158 4.752057 18 H 1.089930 2.056093 3.058542 4.272937 5.417940 6 7 8 9 10 6 C 0.000000 7 C 1.401945 0.000000 8 C 2.448990 1.406558 0.000000 9 C 2.825268 2.413583 1.381914 0.000000 10 H 3.909910 3.405435 2.151799 1.084780 0.000000 11 H 3.426065 2.162813 1.084923 2.143505 2.486074 12 H 2.153584 1.086260 2.157006 3.391418 4.297102 13 H 1.084728 2.161482 3.428545 3.909836 4.994543 14 H 2.150187 3.397879 3.902300 3.449301 4.340935 15 H 4.018221 4.807103 4.593651 3.462702 3.807557 16 H 6.656706 6.926037 6.091741 4.729347 4.245391 17 H 6.106232 6.691479 6.149298 4.813876 4.669636 18 H 6.638878 6.913113 6.083897 4.722674 4.245687 11 12 13 14 15 11 H 0.000000 12 H 2.478906 0.000000 13 H 4.315896 2.479906 0.000000 14 H 4.987060 4.291621 2.483068 0.000000 15 H 5.559397 5.873524 4.704329 2.377536 0.000000 16 H 6.672714 7.982960 7.559678 5.542505 3.314833 17 H 6.938875 7.777616 6.866543 4.560193 2.186365 18 H 6.668511 7.970356 7.539543 5.519284 3.291510 16 17 18 16 H 0.000000 17 H 1.802200 0.000000 18 H 1.792473 1.803119 0.000000 Stoichiometry C8H9O(1+) Framework group C1[X(C8H9O)] Deg. of freedom 48 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 -3.642354 0.036630 0.002878 2 8 0 -2.221518 0.379729 -0.006505 3 6 0 -1.317878 -0.531501 0.000357 4 6 0 0.057006 -0.222802 0.000892 5 6 0 0.975753 -1.307259 0.000052 6 6 0 2.337020 -1.052484 -0.000535 7 6 0 2.790396 0.274129 -0.000270 8 6 0 1.890984 1.355545 0.001187 9 6 0 0.529482 1.118908 0.000556 10 1 0 -0.180080 1.939439 0.001248 11 1 0 2.267917 2.372883 0.002577 12 1 0 3.858554 0.471610 -0.000497 13 1 0 3.047691 -1.871985 -0.000829 14 1 0 0.607141 -2.329519 0.000595 15 1 0 -1.647196 -1.574114 0.003608 16 1 0 -4.075520 0.501185 -0.882108 17 1 0 -3.769197 -1.047788 -0.013330 18 1 0 -4.059617 0.473464 0.910080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9326792 0.9064226 0.7694930 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.5995827097 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.94D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-13362/537438/Gau-2917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 0.000086 0.000059 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -385.227476942 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0098 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 0.000179094 -0.000026614 0.000030745 2 8 -0.000064146 -0.000324097 -0.000093108 3 6 -0.000040004 0.000237044 -0.000096232 4 6 0.000016707 0.000172503 0.000016528 5 6 0.000004233 -0.000153535 -0.000032689 6 6 -0.000007199 0.000030459 0.000022236 7 6 0.000031731 -0.000073500 -0.000005573 8 6 -0.000032595 0.000077825 -0.000018141 9 6 0.000000364 -0.000122800 0.000011697 10 1 -0.000003518 0.000006812 0.000000061 11 1 -0.000001151 0.000037573 0.000002779 12 1 -0.000004025 -0.000007164 0.000001407 13 1 -0.000000546 0.000024807 -0.000004958 14 1 0.000004448 0.000020150 0.000003930 15 1 0.000030843 -0.000073008 0.000038725 16 1 -0.000242386 0.000387257 0.000002460 17 1 0.000158126 -0.000022420 0.000005811 18 1 -0.000029979 -0.000191291 0.000114323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387257 RMS 0.000105355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439008 RMS 0.000074766 Search for a local minimum. Step number 10 out of a maximum of 89 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 8 9 10 DE= -2.59D-05 DEPred=-2.13D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 7.1352D-01 1.7854D-01 Trust test= 1.22D+00 RLast= 5.95D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00085 0.01391 0.01822 0.01909 0.02010 Eigenvalues --- 0.02033 0.02102 0.02127 0.02150 0.02186 Eigenvalues --- 0.02213 0.02741 0.03833 0.10240 0.10703 Eigenvalues --- 0.15393 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16112 0.17322 0.21998 Eigenvalues --- 0.22000 0.22109 0.23474 0.24995 0.25786 Eigenvalues --- 0.32505 0.33432 0.34415 0.35197 0.35244 Eigenvalues --- 0.35404 0.35423 0.35429 0.38547 0.39389 Eigenvalues --- 0.40075 0.40810 0.43650 0.44126 0.44408 Eigenvalues --- 0.46494 0.48561 0.71508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-6.95950802D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32568 -0.01988 -0.30580 Iteration 1 RMS(Cart)= 0.00792640 RMS(Int)= 0.00007133 Iteration 2 RMS(Cart)= 0.00008898 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76222 -0.00015 -0.00198 0.00126 -0.00072 2.76150 R2 2.05854 0.00044 -0.00213 0.00299 0.00086 2.05940 R3 2.06345 0.00014 -0.00240 0.00255 0.00015 2.06360 R4 2.05967 0.00014 -0.00295 0.00300 0.00005 2.05972 R5 2.42515 -0.00002 -0.00022 0.00009 -0.00013 2.42502 R6 2.66284 -0.00000 0.00002 0.00003 0.00005 2.66289 R7 2.06621 -0.00000 -0.00001 0.00001 -0.00001 2.06620 R8 2.68590 -0.00001 -0.00014 0.00009 -0.00005 2.68585 R9 2.68808 0.00001 -0.00003 0.00003 -0.00000 2.68808 R10 2.61709 0.00001 0.00007 -0.00003 0.00004 2.61713 R11 2.05354 0.00000 0.00001 -0.00000 0.00001 2.05355 R12 2.64929 -0.00000 -0.00006 0.00003 -0.00003 2.64926 R13 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R14 2.65801 0.00002 0.00005 -0.00002 0.00003 2.65804 R15 2.05273 0.00000 0.00000 -0.00000 0.00000 2.05274 R16 2.61144 -0.00002 -0.00001 -0.00000 -0.00002 2.61142 R17 2.05021 -0.00000 -0.00001 0.00001 -0.00000 2.05020 R18 2.04994 0.00000 0.00002 -0.00002 0.00000 2.04994 A1 1.85585 -0.00012 -0.00039 0.00076 0.00036 1.85621 A2 1.92403 -0.00004 -0.00145 0.00163 0.00018 1.92421 A3 1.85813 -0.00023 -0.00034 -0.00154 -0.00189 1.85625 A4 1.94472 0.00011 -0.00065 0.00108 0.00043 1.94515 A5 1.93163 0.00017 0.00021 0.00024 0.00044 1.93208 A6 1.94541 0.00008 0.00248 -0.00212 0.00037 1.94578 A7 2.11501 -0.00007 -0.00036 0.00081 0.00045 2.11546 A8 2.13114 -0.00002 -0.00010 0.00009 -0.00002 2.13112 A9 2.05444 0.00006 0.00020 0.00002 0.00021 2.05465 A10 2.09760 -0.00004 -0.00007 -0.00011 -0.00019 2.09741 A11 2.05279 -0.00000 0.00000 -0.00004 -0.00004 2.05276 A12 2.13024 -0.00001 -0.00004 0.00004 0.00001 2.13025 A13 2.10015 0.00001 0.00004 -0.00001 0.00003 2.10017 A14 2.08864 -0.00001 -0.00001 -0.00001 -0.00001 2.08863 A15 2.09266 0.00001 0.00004 0.00001 0.00005 2.09271 A16 2.10189 -0.00000 -0.00004 -0.00000 -0.00004 2.10185 A17 2.08513 -0.00000 -0.00001 0.00001 -0.00000 2.08512 A18 2.10017 -0.00001 -0.00000 -0.00003 -0.00003 2.10014 A19 2.09789 0.00001 0.00001 0.00002 0.00003 2.09792 A20 2.11851 0.00000 0.00002 -0.00001 0.00001 2.11852 A21 2.08292 0.00000 -0.00000 0.00002 0.00002 2.08294 A22 2.08175 -0.00001 -0.00002 -0.00001 -0.00002 2.08173 A23 2.09248 -0.00000 -0.00005 0.00004 -0.00001 2.09247 A24 2.09299 -0.00000 0.00000 -0.00001 -0.00001 2.09299 A25 2.09771 0.00001 0.00005 -0.00003 0.00001 2.09773 A26 2.08147 -0.00000 0.00002 -0.00002 -0.00001 2.08146 A27 2.09001 0.00000 0.00001 0.00001 0.00002 2.09003 A28 2.11171 0.00000 -0.00003 0.00001 -0.00001 2.11169 D1 -2.13864 0.00001 0.03030 0.00012 0.03042 -2.10822 D2 -0.02832 0.00005 0.02845 0.00280 0.03125 0.00293 D3 2.08421 -0.00002 0.03042 0.00023 0.03065 2.11486 D4 -3.13376 -0.00007 -0.00402 -0.00355 -0.00757 -3.14133 D5 0.01019 -0.00015 -0.00797 -0.00162 -0.00958 0.00061 D6 -3.13465 -0.00010 -0.00848 0.00229 -0.00619 -3.14084 D7 0.00556 -0.00007 -0.01033 0.00472 -0.00561 -0.00005 D8 0.00453 -0.00002 -0.00444 0.00031 -0.00413 0.00040 D9 -3.13845 0.00001 -0.00629 0.00274 -0.00355 3.14119 D10 3.14070 -0.00000 -0.00017 0.00021 0.00004 3.14074 D11 -0.00165 0.00002 -0.00144 0.00205 0.00061 -0.00105 D12 0.00047 -0.00003 0.00165 -0.00218 -0.00053 -0.00006 D13 3.14129 -0.00000 0.00038 -0.00034 0.00004 3.14133 D14 3.14153 0.00002 0.00050 0.00028 0.00079 -3.14086 D15 0.00146 -0.00002 0.00107 -0.00177 -0.00070 0.00076 D16 -0.00148 0.00004 -0.00140 0.00278 0.00138 -0.00009 D17 -3.14155 0.00001 -0.00084 0.00073 -0.00011 3.14153 D18 0.00002 0.00001 -0.00157 0.00151 -0.00006 -0.00004 D19 3.14122 0.00002 -0.00149 0.00182 0.00033 3.14155 D20 -3.14080 -0.00001 -0.00029 -0.00034 -0.00063 -3.14144 D21 0.00040 -0.00000 -0.00022 -0.00003 -0.00025 0.00015 D22 0.00050 -0.00001 0.00128 -0.00148 -0.00020 0.00031 D23 3.14134 0.00001 0.00084 -0.00019 0.00064 -3.14120 D24 -3.14070 -0.00002 0.00121 -0.00179 -0.00058 -3.14128 D25 0.00014 -0.00000 0.00077 -0.00051 0.00026 0.00040 D26 -0.00153 0.00003 -0.00104 0.00210 0.00106 -0.00047 D27 3.14030 0.00002 -0.00003 0.00093 0.00090 3.14120 D28 3.14081 0.00001 -0.00060 0.00082 0.00022 3.14103 D29 -0.00054 0.00000 0.00041 -0.00035 0.00006 -0.00048 D30 0.00198 -0.00005 0.00108 -0.00271 -0.00163 0.00036 D31 -3.14115 -0.00001 0.00051 -0.00063 -0.00012 -3.14127 D32 -3.13985 -0.00004 0.00007 -0.00154 -0.00147 -3.14132 D33 0.00020 0.00000 -0.00050 0.00054 0.00004 0.00024 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.034162 0.001800 NO RMS Displacement 0.007930 0.001200 NO Predicted change in Energy=-3.353916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006490 -0.023560 -0.001764 2 8 0 0.023510 -0.053127 1.458952 3 6 0 1.130410 0.028614 2.103052 4 6 0 1.181343 0.001708 3.511012 5 6 0 2.458918 0.099858 4.126019 6 6 0 2.558295 0.078818 5.507213 7 6 0 1.394995 -0.039179 6.280654 8 6 0 0.125241 -0.137353 5.683544 9 6 0 0.008323 -0.117744 4.306734 10 1 0 -0.962001 -0.191968 3.827449 11 1 0 -0.759419 -0.228162 6.304981 12 1 0 1.475265 -0.055099 7.363829 13 1 0 3.527912 0.152967 5.987814 14 1 0 3.350503 0.190617 3.511417 15 1 0 2.051610 0.121842 1.521504 16 1 0 -0.623533 0.830938 -0.278761 17 1 0 1.006487 0.069956 -0.398778 18 1 0 -0.474764 -0.955591 -0.318060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.461323 0.000000 3 C 2.392805 1.283267 0.000000 4 C 3.708259 2.356806 1.409138 0.000000 5 C 4.809580 3.614950 2.421240 1.421290 0.000000 6 C 6.077618 4.778176 3.691841 2.426265 1.384925 7 C 6.436862 5.012981 4.186522 2.778171 2.407015 8 C 5.687972 4.226656 3.722611 2.419624 2.815706 9 C 4.309553 2.848556 2.477240 1.422469 2.466865 10 H 3.950219 2.569103 2.720366 2.175216 3.446302 11 H 6.354825 4.911987 4.614499 3.409642 3.900406 12 H 7.513225 6.080721 5.272732 3.864429 3.387477 13 H 6.956882 5.730087 4.566712 3.415233 2.147522 14 H 4.863920 3.916747 2.634113 2.177371 1.086691 15 H 2.564618 2.036594 1.093388 2.174842 2.636262 16 H 1.089787 2.054235 3.064812 4.278736 5.425685 17 H 1.092011 2.105363 2.505238 3.914293 4.752287 18 H 1.089956 2.054383 3.067087 4.280293 5.428655 6 7 8 9 10 6 C 0.000000 7 C 1.401928 0.000000 8 C 2.448994 1.406575 0.000000 9 C 2.825269 2.413585 1.381904 0.000000 10 H 3.909913 3.405436 2.151783 1.084782 0.000000 11 H 3.426061 2.162823 1.084921 2.143504 2.486064 12 H 2.153580 1.086261 2.157009 3.391411 4.297090 13 H 1.084727 2.161484 3.428562 3.909837 4.994545 14 H 2.150185 3.397866 3.902309 3.449317 4.340961 15 H 4.018016 4.806930 4.593544 3.462648 3.807585 16 H 6.645842 6.917911 6.086652 4.725041 4.245216 17 H 6.106465 6.691612 6.149326 4.813877 4.669534 18 H 6.648553 6.919454 6.086770 4.724837 4.243320 11 12 13 14 15 11 H 0.000000 12 H 2.478896 0.000000 13 H 4.315908 2.479933 0.000000 14 H 4.987067 4.291616 2.483029 0.000000 15 H 5.559320 5.873349 4.704079 2.377311 0.000000 16 H 6.669769 7.974910 7.547457 5.528872 3.301539 17 H 6.938854 7.777754 6.866807 4.560548 2.186883 18 H 6.668947 7.976522 7.550785 5.532753 3.305665 16 17 18 16 H 0.000000 17 H 1.802904 0.000000 18 H 1.793143 1.803431 0.000000 Stoichiometry C8H9O(1+) Framework group C1[X(C8H9O)] Deg. of freedom 48 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 -3.642168 0.036806 -0.000362 2 8 0 -2.221567 0.379383 -0.000256 3 6 0 -1.317889 -0.531738 0.000281 4 6 0 0.056987 -0.222887 0.000707 5 6 0 0.975792 -1.307258 0.000345 6 6 0 2.337058 -1.052366 -0.000284 7 6 0 2.790312 0.274270 -0.000604 8 6 0 1.890801 1.355627 0.000069 9 6 0 0.529329 1.118869 0.000506 10 1 0 -0.180294 1.939349 0.000727 11 1 0 2.267657 2.372993 0.000169 12 1 0 3.858451 0.471862 -0.001472 13 1 0 3.047775 -1.871825 -0.000521 14 1 0 0.607303 -2.329566 0.000746 15 1 0 -1.646895 -1.574451 0.000070 16 1 0 -4.065792 0.484901 -0.898910 17 1 0 -3.769405 -1.047761 0.003068 18 1 0 -4.067599 0.491489 0.894220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9325921 0.9064876 0.7695385 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.6084430066 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.94D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-13362/537438/Gau-2917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000487 0.000050 -0.000011 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -385.227479925 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0098 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 0.000005910 -0.000014688 -0.000079942 2 8 -0.000068626 -0.000054543 0.000137271 3 6 0.000027598 0.000012549 -0.000039690 4 6 0.000013704 0.000056753 -0.000004487 5 6 0.000004732 -0.000031451 -0.000005519 6 6 -0.000000218 0.000002579 0.000005830 7 6 0.000010420 -0.000001043 0.000000171 8 6 -0.000013414 0.000006429 -0.000011297 9 6 -0.000007375 -0.000022211 0.000011686 10 1 -0.000000294 -0.000002264 -0.000001743 11 1 0.000000197 0.000012285 0.000002415 12 1 -0.000001632 -0.000016080 0.000000486 13 1 0.000000420 0.000006820 -0.000002445 14 1 0.000001026 0.000011113 0.000001557 15 1 0.000015740 -0.000019564 0.000010182 16 1 -0.000106231 0.000166873 -0.000033829 17 1 0.000093854 -0.000029713 0.000000116 18 1 0.000024187 -0.000083844 0.000009236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166873 RMS 0.000043103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199638 RMS 0.000034352 Search for a local minimum. Step number 11 out of a maximum of 89 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 8 9 10 11 DE= -2.98D-06 DEPred=-3.35D-06 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 7.1352D-01 1.6724D-01 Trust test= 8.89D-01 RLast= 5.57D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00109 0.01232 0.01824 0.01908 0.02010 Eigenvalues --- 0.02032 0.02107 0.02127 0.02147 0.02185 Eigenvalues --- 0.02212 0.02669 0.03814 0.10222 0.10744 Eigenvalues --- 0.15409 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16180 0.17183 0.21998 Eigenvalues --- 0.22000 0.22113 0.23475 0.24993 0.25600 Eigenvalues --- 0.32162 0.33443 0.34414 0.35197 0.35244 Eigenvalues --- 0.35404 0.35423 0.35428 0.37730 0.39283 Eigenvalues --- 0.39422 0.40793 0.43646 0.44121 0.44401 Eigenvalues --- 0.46491 0.48559 0.71563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-4.86006679D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91585 0.14246 -0.09443 0.03612 Iteration 1 RMS(Cart)= 0.00165318 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76150 0.00010 0.00010 0.00024 0.00034 2.76184 R2 2.05940 0.00020 0.00011 0.00039 0.00050 2.05989 R3 2.06360 0.00008 0.00019 0.00001 0.00021 2.06381 R4 2.05972 0.00006 0.00024 -0.00007 0.00017 2.05989 R5 2.42502 0.00003 0.00001 0.00006 0.00006 2.42509 R6 2.66289 -0.00000 -0.00003 0.00003 -0.00001 2.66288 R7 2.06620 0.00001 0.00001 -0.00000 0.00001 2.06622 R8 2.68585 0.00000 0.00002 -0.00001 0.00001 2.68586 R9 2.68808 0.00001 0.00001 0.00002 0.00003 2.68811 R10 2.61713 0.00000 -0.00001 0.00002 0.00000 2.61713 R11 2.05355 0.00000 -0.00000 0.00000 0.00000 2.05355 R12 2.64926 0.00000 0.00001 -0.00001 0.00000 2.64926 R13 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R14 2.65804 0.00001 0.00000 0.00002 0.00002 2.65806 R15 2.05274 0.00000 -0.00000 0.00000 0.00000 2.05274 R16 2.61142 -0.00001 -0.00000 -0.00001 -0.00002 2.61140 R17 2.05020 0.00000 0.00000 -0.00000 0.00000 2.05020 R18 2.04994 0.00000 -0.00000 0.00000 0.00000 2.04994 A1 1.85621 0.00001 -0.00008 0.00006 -0.00003 1.85619 A2 1.92421 -0.00006 0.00001 -0.00039 -0.00038 1.92383 A3 1.85625 -0.00004 0.00023 -0.00029 -0.00006 1.85619 A4 1.94515 0.00004 -0.00005 0.00029 0.00024 1.94539 A5 1.93208 0.00006 -0.00007 0.00052 0.00045 1.93253 A6 1.94578 -0.00002 -0.00002 -0.00021 -0.00024 1.94554 A7 2.11546 -0.00012 -0.00029 -0.00018 -0.00047 2.11499 A8 2.13112 0.00000 -0.00003 0.00005 0.00002 2.13114 A9 2.05465 0.00002 -0.00000 0.00010 0.00010 2.05476 A10 2.09741 -0.00002 0.00003 -0.00015 -0.00012 2.09729 A11 2.05276 0.00000 0.00000 0.00002 0.00002 2.05278 A12 2.13025 -0.00001 -0.00001 -0.00002 -0.00003 2.13022 A13 2.10017 0.00000 0.00000 0.00000 0.00001 2.10018 A14 2.08863 -0.00000 -0.00000 -0.00000 -0.00001 2.08862 A15 2.09271 0.00000 -0.00000 0.00002 0.00001 2.09272 A16 2.10185 -0.00000 0.00001 -0.00001 -0.00001 2.10184 A17 2.08512 -0.00000 -0.00000 -0.00000 -0.00000 2.08512 A18 2.10014 -0.00000 0.00000 -0.00002 -0.00001 2.10013 A19 2.09792 0.00000 -0.00000 0.00002 0.00002 2.09793 A20 2.11852 0.00000 0.00000 0.00001 0.00001 2.11853 A21 2.08294 0.00000 -0.00001 0.00002 0.00001 2.08295 A22 2.08173 -0.00000 0.00000 -0.00003 -0.00002 2.08171 A23 2.09247 -0.00000 0.00000 -0.00001 -0.00001 2.09247 A24 2.09299 -0.00000 0.00000 -0.00002 -0.00001 2.09297 A25 2.09773 0.00000 -0.00001 0.00003 0.00002 2.09775 A26 2.08146 -0.00000 -0.00001 0.00000 -0.00000 2.08145 A27 2.09003 -0.00000 -0.00000 -0.00001 -0.00001 2.09002 A28 2.11169 0.00000 0.00001 0.00000 0.00001 2.11171 D1 -2.10822 0.00000 -0.00375 0.00006 -0.00369 -2.11191 D2 0.00293 0.00003 -0.00386 0.00023 -0.00363 -0.00070 D3 2.11486 -0.00005 -0.00374 -0.00043 -0.00417 2.11069 D4 -3.14133 -0.00001 -0.00073 0.00038 -0.00034 3.14151 D5 0.00061 -0.00003 -0.00049 -0.00026 -0.00075 -0.00015 D6 -3.14084 -0.00001 0.00000 -0.00067 -0.00067 -3.14151 D7 -0.00005 -0.00000 0.00003 -0.00014 -0.00011 -0.00017 D8 0.00040 -0.00000 -0.00024 -0.00001 -0.00025 0.00015 D9 3.14119 0.00001 -0.00021 0.00052 0.00031 3.14149 D10 3.14074 0.00001 -0.00011 0.00069 0.00059 3.14133 D11 -0.00105 0.00001 0.00001 0.00067 0.00068 -0.00037 D12 -0.00006 -0.00000 -0.00013 0.00018 0.00004 -0.00002 D13 3.14133 0.00000 -0.00001 0.00015 0.00013 3.14147 D14 -3.14086 -0.00001 0.00015 -0.00063 -0.00048 -3.14134 D15 0.00076 -0.00001 -0.00004 -0.00042 -0.00046 0.00031 D16 -0.00009 0.00000 0.00017 -0.00008 0.00009 -0.00000 D17 3.14153 0.00000 -0.00001 0.00013 0.00011 -3.14154 D18 -0.00004 0.00000 0.00008 -0.00007 0.00001 -0.00003 D19 3.14155 0.00000 0.00012 -0.00012 -0.00001 3.14154 D20 -3.14144 -0.00000 -0.00004 -0.00004 -0.00008 -3.14152 D21 0.00015 -0.00000 -0.00000 -0.00009 -0.00009 0.00006 D22 0.00031 -0.00001 -0.00006 -0.00013 -0.00019 0.00011 D23 -3.14120 -0.00001 0.00012 -0.00044 -0.00032 -3.14152 D24 -3.14128 -0.00001 -0.00011 -0.00008 -0.00018 -3.14146 D25 0.00040 -0.00001 0.00007 -0.00038 -0.00031 0.00009 D26 -0.00047 0.00001 0.00011 0.00022 0.00033 -0.00014 D27 3.14120 0.00001 0.00006 0.00016 0.00022 3.14142 D28 3.14103 0.00001 -0.00007 0.00053 0.00046 3.14149 D29 -0.00048 0.00001 -0.00011 0.00046 0.00035 -0.00013 D30 0.00036 -0.00001 -0.00016 -0.00011 -0.00027 0.00008 D31 -3.14127 -0.00001 0.00003 -0.00033 -0.00030 -3.14157 D32 -3.14132 -0.00001 -0.00012 -0.00004 -0.00016 -3.14148 D33 0.00024 -0.00000 0.00007 -0.00026 -0.00018 0.00006 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007887 0.001800 NO RMS Displacement 0.001654 0.001200 NO Predicted change in Energy=-2.412240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006386 -0.023566 -0.001845 2 8 0 0.023085 -0.053198 1.459060 3 6 0 1.130071 0.028655 2.103064 4 6 0 1.181136 0.002162 3.511025 5 6 0 2.458842 0.099562 4.125889 6 6 0 2.558377 0.078182 5.507070 7 6 0 1.395110 -0.039423 6.280624 8 6 0 0.125202 -0.136633 5.683659 9 6 0 0.008137 -0.116838 4.306873 10 1 0 -0.962269 -0.190596 3.827678 11 1 0 -0.759429 -0.226950 6.305210 12 1 0 1.475515 -0.055916 7.363781 13 1 0 3.528095 0.151755 5.987555 14 1 0 3.350395 0.190102 3.511207 15 1 0 2.051330 0.121254 1.521498 16 1 0 -0.626683 0.828840 -0.279052 17 1 0 1.006664 0.073777 -0.398053 18 1 0 -0.470590 -0.957633 -0.318433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.461503 0.000000 3 C 2.392677 1.283300 0.000000 4 C 3.708251 2.356843 1.409135 0.000000 5 C 4.809439 3.615000 2.421256 1.421294 0.000000 6 C 6.077541 4.778216 3.691851 2.426266 1.384927 7 C 6.436914 5.012996 4.186513 2.778164 2.407016 8 C 5.688151 4.226657 3.722599 2.419629 2.815726 9 C 4.309752 2.848564 2.477232 1.422485 2.466888 10 H 3.950552 2.569077 2.720341 2.175227 3.446320 11 H 6.355107 4.911995 4.614496 3.409657 3.900425 12 H 7.513290 6.080731 5.272725 3.864423 3.387484 13 H 6.956738 5.730128 4.566721 3.415230 2.147516 14 H 4.863658 3.916822 2.634155 2.177385 1.086692 15 H 2.564321 2.036690 1.093394 2.174772 2.636169 16 H 1.090049 2.054561 3.066098 4.279753 5.427321 17 H 1.092120 2.105331 2.504566 3.913624 4.751372 18 H 1.090044 2.054556 3.065703 4.279504 5.426900 6 7 8 9 10 6 C 0.000000 7 C 1.401930 0.000000 8 C 2.449014 1.406586 0.000000 9 C 2.825284 2.413583 1.381896 0.000000 10 H 3.909929 3.405442 2.151783 1.084783 0.000000 11 H 3.426072 2.162825 1.084922 2.143509 2.486087 12 H 2.153590 1.086262 2.157005 3.391400 4.297086 13 H 1.084727 2.161495 3.428586 3.909851 4.994561 14 H 2.150183 3.397866 3.902330 3.449346 4.340986 15 H 4.017926 4.806841 4.593480 3.462605 3.807558 16 H 6.647352 6.918878 6.086985 4.725252 4.244655 17 H 6.105596 6.690922 6.148859 4.813494 4.669411 18 H 6.647108 6.918924 6.087210 4.725418 4.245037 11 12 13 14 15 11 H 0.000000 12 H 2.478870 0.000000 13 H 4.315922 2.479962 0.000000 14 H 4.987088 4.291623 2.483012 0.000000 15 H 5.559272 5.873263 4.703980 2.377236 0.000000 16 H 6.669694 7.975896 7.549237 5.530931 3.303697 17 H 6.938534 7.777063 6.865835 4.559487 2.185923 18 H 6.670081 7.976016 7.548888 5.530223 3.302942 16 17 18 16 H 0.000000 17 H 1.803359 0.000000 18 H 1.793712 1.803449 0.000000 Stoichiometry C8H9O(1+) Framework group C1[X(C8H9O)] Deg. of freedom 48 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 -3.642201 0.036576 -0.000188 2 8 0 -2.221555 0.379727 0.000060 3 6 0 -1.317940 -0.531502 0.000069 4 6 0 0.056967 -0.222805 0.000208 5 6 0 0.975677 -1.307263 0.000104 6 6 0 2.336967 -1.052484 -0.000083 7 6 0 2.790329 0.274117 -0.000208 8 6 0 1.890910 1.355566 -0.000010 9 6 0 0.529427 1.118927 0.000147 10 1 0 -0.180136 1.939461 0.000276 11 1 0 2.267876 2.372892 0.000050 12 1 0 3.858482 0.471636 -0.000425 13 1 0 3.047604 -1.872012 -0.000116 14 1 0 0.607110 -2.329544 0.000271 15 1 0 -1.646940 -1.574224 0.000029 16 1 0 -4.066876 0.488339 -0.896720 17 1 0 -3.768628 -1.048202 -0.001066 18 1 0 -4.066872 0.487041 0.896992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9324622 0.9064854 0.7695362 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.6041743530 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.94D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-13362/537438/Gau-2917.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000112 -0.000005 0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.227480180 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0098 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 -0.000008888 0.000007491 -0.000072268 2 8 -0.000015966 0.000006276 0.000060616 3 6 0.000007625 -0.000015080 -0.000005084 4 6 0.000004190 0.000017946 -0.000000911 5 6 -0.000002236 -0.000010345 -0.000003723 6 6 -0.000002361 0.000000955 0.000003442 7 6 0.000004843 -0.000003881 -0.000000706 8 6 -0.000003700 -0.000000648 -0.000003666 9 6 -0.000000610 -0.000008383 0.000004577 10 1 -0.000000037 0.000001978 -0.000001193 11 1 0.000000313 0.000005086 0.000001074 12 1 -0.000000814 -0.000002399 0.000000091 13 1 0.000000006 0.000002638 -0.000000694 14 1 0.000000163 0.000005262 0.000000615 15 1 0.000000282 0.000004465 0.000003596 16 1 0.000001540 0.000005719 0.000014045 17 1 0.000008588 -0.000007216 -0.000003384 18 1 0.000007062 -0.000009865 0.000003572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072268 RMS 0.000014219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057662 RMS 0.000007617 Search for a local minimum. Step number 12 out of a maximum of 89 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 8 9 10 11 12 DE= -2.55D-07 DEPred=-2.41D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.99D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00110 0.01389 0.01729 0.01911 0.02007 Eigenvalues --- 0.02012 0.02120 0.02124 0.02153 0.02184 Eigenvalues --- 0.02217 0.02799 0.03883 0.10054 0.10639 Eigenvalues --- 0.15496 0.15855 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16420 0.16671 0.21998 Eigenvalues --- 0.22000 0.22113 0.23475 0.24999 0.25702 Eigenvalues --- 0.32308 0.33457 0.34426 0.35197 0.35244 Eigenvalues --- 0.35404 0.35422 0.35429 0.35687 0.39393 Eigenvalues --- 0.40744 0.41062 0.43652 0.44128 0.44433 Eigenvalues --- 0.46479 0.48559 0.71518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-2.94105889D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16921 -0.11040 -0.08574 0.02583 0.00110 Iteration 1 RMS(Cart)= 0.00023909 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76184 0.00006 0.00007 0.00010 0.00018 2.76202 R2 2.05989 0.00000 0.00016 -0.00014 0.00002 2.05991 R3 2.06381 0.00001 0.00007 -0.00004 0.00003 2.06384 R4 2.05989 0.00000 0.00007 -0.00006 0.00001 2.05990 R5 2.42509 0.00001 0.00001 -0.00001 0.00001 2.42509 R6 2.66288 -0.00000 0.00001 -0.00001 -0.00000 2.66288 R7 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06621 R8 2.68586 -0.00000 -0.00000 -0.00001 -0.00001 2.68585 R9 2.68811 0.00000 0.00000 0.00000 0.00001 2.68811 R10 2.61713 0.00000 0.00000 0.00000 0.00000 2.61714 R11 2.05355 0.00000 0.00000 0.00000 0.00000 2.05355 R12 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R13 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R14 2.65806 0.00000 0.00000 0.00000 0.00001 2.65807 R15 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R16 2.61140 -0.00000 -0.00000 -0.00000 -0.00001 2.61140 R17 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R18 2.04994 0.00000 0.00000 0.00000 0.00000 2.04995 A1 1.85619 -0.00002 0.00004 -0.00016 -0.00011 1.85607 A2 1.92383 0.00000 -0.00001 -0.00001 -0.00002 1.92381 A3 1.85619 -0.00001 -0.00013 0.00006 -0.00007 1.85612 A4 1.94539 0.00001 0.00009 -0.00000 0.00009 1.94548 A5 1.93253 0.00002 0.00010 0.00005 0.00015 1.93268 A6 1.94554 -0.00000 -0.00011 0.00005 -0.00006 1.94549 A7 2.11499 -0.00001 0.00003 -0.00010 -0.00007 2.11492 A8 2.13114 -0.00000 0.00001 -0.00002 -0.00001 2.13113 A9 2.05476 0.00000 0.00002 0.00001 0.00003 2.05479 A10 2.09729 -0.00000 -0.00003 0.00001 -0.00002 2.09727 A11 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A12 2.13022 -0.00000 -0.00000 -0.00000 -0.00001 2.13022 A13 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A14 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A15 2.09272 0.00000 0.00000 0.00000 0.00001 2.09273 A16 2.10184 -0.00000 -0.00000 -0.00000 -0.00000 2.10184 A17 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A18 2.10013 -0.00000 -0.00000 -0.00000 -0.00001 2.10012 A19 2.09793 0.00000 0.00000 0.00000 0.00001 2.09794 A20 2.11853 0.00000 0.00000 0.00000 0.00000 2.11853 A21 2.08295 0.00000 0.00000 0.00000 0.00001 2.08296 A22 2.08171 -0.00000 -0.00001 -0.00000 -0.00001 2.08170 A23 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A24 2.09297 -0.00000 -0.00000 -0.00000 -0.00001 2.09296 A25 2.09775 0.00000 0.00000 0.00001 0.00001 2.09776 A26 2.08145 0.00000 0.00000 0.00000 0.00000 2.08146 A27 2.09002 -0.00000 -0.00000 -0.00001 -0.00001 2.09002 A28 2.11171 0.00000 0.00000 0.00001 0.00001 2.11171 D1 -2.11191 0.00000 0.00042 0.00005 0.00047 -2.11144 D2 -0.00070 0.00000 0.00055 -0.00005 0.00050 -0.00020 D3 2.11069 -0.00000 0.00034 0.00004 0.00038 2.11107 D4 3.14151 0.00000 0.00000 0.00003 0.00003 3.14154 D5 -0.00015 0.00001 -0.00007 0.00019 0.00013 -0.00002 D6 -3.14151 0.00000 -0.00004 0.00001 -0.00003 -3.14155 D7 -0.00017 0.00000 0.00013 0.00005 0.00018 0.00001 D8 0.00015 -0.00000 0.00003 -0.00016 -0.00013 0.00002 D9 3.14149 0.00000 0.00020 -0.00012 0.00008 3.14158 D10 3.14133 0.00000 0.00014 0.00006 0.00020 3.14153 D11 -0.00037 0.00001 0.00018 0.00015 0.00033 -0.00004 D12 -0.00002 -0.00000 -0.00003 0.00002 -0.00001 -0.00003 D13 3.14147 0.00000 0.00001 0.00011 0.00012 3.14159 D14 -3.14134 -0.00000 -0.00011 -0.00008 -0.00019 -3.14153 D15 0.00031 -0.00000 -0.00013 -0.00014 -0.00027 0.00004 D16 -0.00000 0.00000 0.00007 -0.00004 0.00003 0.00003 D17 -3.14154 -0.00000 0.00005 -0.00009 -0.00005 -3.14159 D18 -0.00003 0.00000 0.00003 0.00002 0.00006 0.00002 D19 3.14154 0.00000 0.00003 0.00005 0.00008 -3.14156 D20 -3.14152 -0.00000 -0.00002 -0.00006 -0.00008 3.14159 D21 0.00006 -0.00000 -0.00002 -0.00003 -0.00005 0.00001 D22 0.00011 -0.00000 -0.00007 -0.00006 -0.00013 -0.00002 D23 -3.14152 -0.00000 -0.00009 0.00004 -0.00005 -3.14157 D24 -3.14146 -0.00000 -0.00007 -0.00009 -0.00016 3.14157 D25 0.00009 -0.00000 -0.00009 0.00001 -0.00007 0.00002 D26 -0.00014 0.00000 0.00010 0.00005 0.00015 0.00001 D27 3.14142 0.00000 0.00005 0.00014 0.00019 -3.14157 D28 3.14149 0.00000 0.00013 -0.00005 0.00007 3.14156 D29 -0.00013 0.00000 0.00008 0.00003 0.00011 -0.00002 D30 0.00008 -0.00000 -0.00010 -0.00000 -0.00010 -0.00002 D31 -3.14157 -0.00000 -0.00008 0.00006 -0.00002 -3.14159 D32 -3.14148 -0.00000 -0.00005 -0.00009 -0.00014 3.14157 D33 0.00006 -0.00000 -0.00003 -0.00003 -0.00006 -0.00000 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.459834D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 -DE/DX = 0.0001 ! ! R2 R(1,16) 1.09 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,18) 1.09 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2833 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4091 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0934 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4213 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4225 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3849 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4019 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0847 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4066 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0863 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3819 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0849 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,16) 106.3517 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.2271 -DE/DX = 0.0 ! ! A3 A(2,1,18) 106.3516 -DE/DX = 0.0 ! ! A4 A(16,1,17) 111.4627 -DE/DX = 0.0 ! ! A5 A(16,1,18) 110.7258 -DE/DX = 0.0 ! ! A6 A(17,1,18) 111.4714 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1801 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.1053 -DE/DX = 0.0 ! ! A9 A(2,3,15) 117.7288 -DE/DX = 0.0 ! ! A10 A(4,3,15) 120.1659 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.6156 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.0528 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.3315 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.6691 -DE/DX = 0.0 ! ! A15 A(4,5,14) 119.9041 -DE/DX = 0.0 ! ! A16 A(6,5,14) 120.4268 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4685 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.3287 -DE/DX = 0.0 ! ! A19 A(7,6,13) 120.2028 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.3827 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.3443 -DE/DX = 0.0 ! ! A22 A(8,7,12) 119.273 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.8896 -DE/DX = 0.0 ! ! A24 A(7,8,11) 119.9184 -DE/DX = 0.0 ! ! A25 A(9,8,11) 120.192 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.2586 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.7496 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.9918 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -121.0033 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -0.0401 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 120.9336 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 179.9953 -DE/DX = 0.0 ! ! D5 D(1,2,3,15) -0.0085 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.9953 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) -0.0095 -DE/DX = 0.0 ! ! D8 D(15,3,4,5) 0.0085 -DE/DX = 0.0 ! ! D9 D(15,3,4,9) 179.9944 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 179.9849 -DE/DX = 0.0 ! ! D11 D(3,4,5,14) -0.0212 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -0.0012 -DE/DX = 0.0 ! ! D13 D(9,4,5,14) 179.9927 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) -179.9857 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0175 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) -0.0002 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) -179.997 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.0019 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) -180.003 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) 180.0042 -DE/DX = 0.0 ! ! D21 D(14,5,6,13) 0.0032 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0065 -DE/DX = 0.0 ! ! D23 D(5,6,7,12) -179.9957 -DE/DX = 0.0 ! ! D24 D(13,6,7,8) 180.0076 -DE/DX = 0.0 ! ! D25 D(13,6,7,12) 0.0053 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) -0.008 -DE/DX = 0.0 ! ! D27 D(6,7,8,11) -180.0099 -DE/DX = 0.0 ! ! D28 D(12,7,8,9) 179.9943 -DE/DX = 0.0 ! ! D29 D(12,7,8,11) -0.0076 -DE/DX = 0.0 ! ! D30 D(7,8,9,4) 0.0047 -DE/DX = 0.0 ! ! D31 D(7,8,9,10) -179.9985 -DE/DX = 0.0 ! ! D32 D(11,8,9,4) 180.0066 -DE/DX = 0.0 ! ! D33 D(11,8,9,10) 0.0034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006386 -0.023566 -0.001845 2 8 0 0.023085 -0.053198 1.459060 3 6 0 1.130071 0.028655 2.103064 4 6 0 1.181136 0.002162 3.511025 5 6 0 2.458842 0.099562 4.125889 6 6 0 2.558377 0.078182 5.507070 7 6 0 1.395110 -0.039423 6.280624 8 6 0 0.125202 -0.136633 5.683659 9 6 0 0.008137 -0.116838 4.306873 10 1 0 -0.962269 -0.190596 3.827678 11 1 0 -0.759429 -0.226950 6.305210 12 1 0 1.475515 -0.055916 7.363781 13 1 0 3.528095 0.151755 5.987555 14 1 0 3.350395 0.190102 3.511207 15 1 0 2.051330 0.121254 1.521498 16 1 0 -0.626683 0.828840 -0.279052 17 1 0 1.006664 0.073777 -0.398053 18 1 0 -0.470590 -0.957633 -0.318433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.461503 0.000000 3 C 2.392677 1.283300 0.000000 4 C 3.708251 2.356843 1.409135 0.000000 5 C 4.809439 3.615000 2.421256 1.421294 0.000000 6 C 6.077541 4.778216 3.691851 2.426266 1.384927 7 C 6.436914 5.012996 4.186513 2.778164 2.407016 8 C 5.688151 4.226657 3.722599 2.419629 2.815726 9 C 4.309752 2.848564 2.477232 1.422485 2.466888 10 H 3.950552 2.569077 2.720341 2.175227 3.446320 11 H 6.355107 4.911995 4.614496 3.409657 3.900425 12 H 7.513290 6.080731 5.272725 3.864423 3.387484 13 H 6.956738 5.730128 4.566721 3.415230 2.147516 14 H 4.863658 3.916822 2.634155 2.177385 1.086692 15 H 2.564321 2.036690 1.093394 2.174772 2.636169 16 H 1.090049 2.054561 3.066098 4.279753 5.427321 17 H 1.092120 2.105331 2.504566 3.913624 4.751372 18 H 1.090044 2.054556 3.065703 4.279504 5.426900 6 7 8 9 10 6 C 0.000000 7 C 1.401930 0.000000 8 C 2.449014 1.406586 0.000000 9 C 2.825284 2.413583 1.381896 0.000000 10 H 3.909929 3.405442 2.151783 1.084783 0.000000 11 H 3.426072 2.162825 1.084922 2.143509 2.486087 12 H 2.153590 1.086262 2.157005 3.391400 4.297086 13 H 1.084727 2.161495 3.428586 3.909851 4.994561 14 H 2.150183 3.397866 3.902330 3.449346 4.340986 15 H 4.017926 4.806841 4.593480 3.462605 3.807558 16 H 6.647352 6.918878 6.086985 4.725252 4.244655 17 H 6.105596 6.690922 6.148859 4.813494 4.669411 18 H 6.647108 6.918924 6.087210 4.725418 4.245037 11 12 13 14 15 11 H 0.000000 12 H 2.478870 0.000000 13 H 4.315922 2.479962 0.000000 14 H 4.987088 4.291623 2.483012 0.000000 15 H 5.559272 5.873263 4.703980 2.377236 0.000000 16 H 6.669694 7.975896 7.549237 5.530931 3.303697 17 H 6.938534 7.777063 6.865835 4.559487 2.185923 18 H 6.670081 7.976016 7.548888 5.530223 3.302942 16 17 18 16 H 0.000000 17 H 1.803359 0.000000 18 H 1.793712 1.803449 0.000000 Stoichiometry C8H9O(1+) Framework group C1[X(C8H9O)] Deg. of freedom 48 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 -3.642201 0.036576 -0.000188 2 8 0 -2.221555 0.379727 0.000060 3 6 0 -1.317940 -0.531502 0.000069 4 6 0 0.056967 -0.222805 0.000208 5 6 0 0.975677 -1.307263 0.000104 6 6 0 2.336967 -1.052484 -0.000083 7 6 0 2.790329 0.274117 -0.000208 8 6 0 1.890910 1.355566 -0.000010 9 6 0 0.529427 1.118927 0.000147 10 1 0 -0.180136 1.939461 0.000276 11 1 0 2.267876 2.372892 0.000050 12 1 0 3.858482 0.471636 -0.000425 13 1 0 3.047604 -1.872012 -0.000116 14 1 0 0.607110 -2.329544 0.000271 15 1 0 -1.646940 -1.574224 0.000029 16 1 0 -4.066876 0.488339 -0.896720 17 1 0 -3.768628 -1.048202 -0.001066 18 1 0 -4.066872 0.487041 0.896992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9324622 0.9064854 0.7695362 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.42210 -10.49382 -10.42119 -10.38751 -10.38132 Alpha occ. eigenvalues -- -10.37610 -10.37400 -10.35926 -10.35917 -1.30840 Alpha occ. eigenvalues -- -1.03995 -0.97145 -0.92431 -0.90956 -0.83690 Alpha occ. eigenvalues -- -0.78353 -0.76632 -0.71282 -0.70929 -0.66846 Alpha occ. eigenvalues -- -0.65733 -0.62009 -0.61328 -0.59504 -0.58718 Alpha occ. eigenvalues -- -0.57109 -0.54513 -0.52951 -0.52484 -0.51389 Alpha occ. eigenvalues -- -0.43790 -0.42514 Alpha virt. eigenvalues -- -0.27542 -0.16865 -0.14019 -0.09692 -0.05153 Alpha virt. eigenvalues -- -0.05013 -0.03254 -0.00601 -0.00446 0.00742 Alpha virt. eigenvalues -- 0.00773 0.01078 0.04314 0.05067 0.08936 Alpha virt. eigenvalues -- 0.10877 0.14019 0.15132 0.18018 0.20881 Alpha virt. eigenvalues -- 0.29163 0.31199 0.32606 0.35141 0.35815 Alpha virt. eigenvalues -- 0.37078 0.37126 0.39708 0.40649 0.41808 Alpha virt. eigenvalues -- 0.42606 0.43136 0.45160 0.45829 0.47213 Alpha virt. eigenvalues -- 0.48957 0.49748 0.50649 0.55600 0.60302 Alpha virt. eigenvalues -- 0.62167 0.65682 0.66966 0.67592 0.67912 Alpha virt. eigenvalues -- 0.68375 0.70681 0.72033 0.75049 0.75946 Alpha virt. eigenvalues -- 0.78099 0.80026 0.80845 0.81985 0.84151 Alpha virt. eigenvalues -- 0.89769 0.93322 0.96246 1.00500 1.05481 Alpha virt. eigenvalues -- 1.07091 1.08124 1.10981 1.13039 1.18496 Alpha virt. eigenvalues -- 1.20253 1.25962 1.26721 1.28692 1.29660 Alpha virt. eigenvalues -- 1.31989 1.33026 1.40546 1.42284 1.55608 Alpha virt. eigenvalues -- 1.61132 1.62416 1.70397 1.70761 1.72191 Alpha virt. eigenvalues -- 1.74735 1.76919 1.79544 1.81650 1.86922 Alpha virt. eigenvalues -- 1.87835 1.88241 1.96923 1.97889 1.98082 Alpha virt. eigenvalues -- 2.03016 2.03141 2.08158 2.09041 2.10181 Alpha virt. eigenvalues -- 2.13962 2.14456 2.20917 2.31103 2.34755 Alpha virt. eigenvalues -- 2.41938 2.42557 2.48003 2.52257 2.55527 Alpha virt. eigenvalues -- 2.56132 2.56340 2.69416 2.76000 2.78075 Alpha virt. eigenvalues -- 3.00862 3.23198 3.78060 3.90663 3.93179 Alpha virt. eigenvalues -- 3.94801 4.03542 4.09963 4.15111 4.22916 Alpha virt. eigenvalues -- 4.52869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.970933 0.190984 -0.030694 0.005085 -0.000092 0.000002 2 O 0.190984 7.960638 0.352739 -0.046274 0.001821 -0.000074 3 C -0.030694 0.352739 4.821742 0.424964 -0.034096 0.005559 4 C 0.005085 -0.046274 0.424964 4.770147 0.478835 -0.020527 5 C -0.000092 0.001821 -0.034096 0.478835 4.945097 0.536317 6 C 0.000002 -0.000074 0.005559 -0.020527 0.536317 4.836936 7 C 0.000000 0.000003 0.000381 -0.030219 -0.034783 0.528408 8 C 0.000000 0.000341 0.006624 -0.017165 -0.040071 -0.026813 9 C -0.000126 0.000112 -0.056251 0.475319 -0.048957 -0.037151 10 H -0.000197 0.006371 -0.010526 -0.041863 0.004363 0.000140 11 H -0.000000 -0.000001 -0.000178 0.003040 0.000636 0.003740 12 H -0.000000 0.000000 0.000002 0.000481 0.004579 -0.036366 13 H -0.000000 0.000000 -0.000173 0.003207 -0.033845 0.366364 14 H -0.000001 0.000084 -0.006235 -0.047344 0.361684 -0.030824 15 H -0.007106 -0.042667 0.344183 -0.046493 -0.002878 0.000114 16 H 0.378091 -0.026334 0.000336 -0.000147 0.000004 -0.000000 17 H 0.364207 -0.026399 -0.003674 0.000093 -0.000008 0.000000 18 H 0.378085 -0.026339 0.000331 -0.000148 0.000004 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000126 -0.000197 -0.000000 -0.000000 2 O 0.000003 0.000341 0.000112 0.006371 -0.000001 0.000000 3 C 0.000381 0.006624 -0.056251 -0.010526 -0.000178 0.000002 4 C -0.030219 -0.017165 0.475319 -0.041863 0.003040 0.000481 5 C -0.034783 -0.040071 -0.048957 0.004363 0.000636 0.004579 6 C 0.528408 -0.026813 -0.037151 0.000140 0.003740 -0.036366 7 C 4.837709 0.517347 -0.034577 0.004073 -0.034994 0.364490 8 C 0.517347 4.848872 0.531997 -0.033096 0.366562 -0.036537 9 C -0.034577 0.531997 4.945797 0.365259 -0.033844 0.004380 10 H 0.004073 -0.033096 0.365259 0.506394 -0.003989 -0.000128 11 H -0.034994 0.366562 -0.033844 -0.003989 0.500426 -0.004304 12 H 0.364490 -0.036537 0.004380 -0.000128 -0.004304 0.498934 13 H -0.034685 0.003718 0.000603 0.000012 -0.000120 -0.004338 14 H 0.004168 0.000158 0.004055 -0.000101 0.000013 -0.000138 15 H -0.000004 -0.000090 0.005846 0.000167 0.000002 -0.000000 16 H -0.000000 -0.000000 0.000005 0.000002 0.000000 -0.000000 17 H -0.000000 0.000001 0.000055 0.000014 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000005 0.000002 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000001 -0.007106 0.378091 0.364207 0.378085 2 O 0.000000 0.000084 -0.042667 -0.026334 -0.026399 -0.026339 3 C -0.000173 -0.006235 0.344183 0.000336 -0.003674 0.000331 4 C 0.003207 -0.047344 -0.046493 -0.000147 0.000093 -0.000148 5 C -0.033845 0.361684 -0.002878 0.000004 -0.000008 0.000004 6 C 0.366364 -0.030824 0.000114 -0.000000 0.000000 -0.000000 7 C -0.034685 0.004168 -0.000004 -0.000000 -0.000000 -0.000000 8 C 0.003718 0.000158 -0.000090 -0.000000 0.000001 -0.000000 9 C 0.000603 0.004055 0.005846 0.000005 0.000055 0.000005 10 H 0.000012 -0.000101 0.000167 0.000002 0.000014 0.000002 11 H -0.000120 0.000013 0.000002 0.000000 -0.000000 0.000000 12 H -0.004338 -0.000138 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.500522 -0.004220 -0.000005 0.000000 0.000000 0.000000 14 H -0.004220 0.519237 0.005781 0.000000 0.000000 0.000000 15 H -0.000005 0.005781 0.509277 0.000006 0.011400 0.000008 16 H 0.000000 0.000000 0.000006 0.457584 -0.024471 -0.024580 17 H 0.000000 0.000000 0.011400 -0.024471 0.500093 -0.024466 18 H 0.000000 0.000000 0.000008 -0.024580 -0.024466 0.457600 Mulliken charges: 1 1 C -0.249171 2 O -0.345003 3 C 0.184967 4 C 0.089008 5 C -0.138610 6 C -0.125825 7 C -0.087316 8 C -0.121847 9 C -0.122530 10 H 0.203104 11 H 0.203011 12 H 0.208945 13 H 0.202960 14 H 0.193684 15 H 0.222461 16 H 0.239506 17 H 0.203156 18 H 0.239499 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.432990 2 O -0.345003 3 C 0.407428 4 C 0.089008 5 C 0.055075 6 C 0.077135 7 C 0.121629 8 C 0.081164 9 C 0.080574 Electronic spatial extent (au): = 1435.0053 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9170 Y= -1.2734 Z= -0.0003 Tot= 3.1828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1559 YY= -39.5486 ZZ= -52.3098 XY= 2.5832 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.5156 YY= -5.8772 ZZ= -18.6384 XY= 2.5832 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.6906 YYY= -1.2147 ZZZ= 0.0011 XYY= 3.5157 XXY= -0.2450 XXZ= -0.0106 XZZ= -12.2805 YZZ= 1.3087 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -913.6995 YYYY= -274.6452 ZZZZ= -56.2828 XXXY= -5.8847 XXXZ= -0.0000 YYYX= 5.6473 YYYZ= 0.0002 ZZZX= -0.0048 ZZZY= -0.0008 XXYY= -253.8463 XXZZ= -250.7570 YYZZ= -68.3990 XXYZ= -0.0032 YYXZ= 0.0084 ZZXY= -4.4010 N-N= 4.046041743530D+02 E-N=-1.691521175018D+03 KE= 3.815056501741D+02 B after Tr= -0.017852 0.039093 0.004566 Rot= 0.999706 0.004227 -0.001064 0.023851 Ang= 2.78 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,6,A12,7,D11,0 H,3,B14,4,A13,5,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.46150262 B2=1.28330023 B3=1.4091353 B4=1.42129414 B5=1.38492738 B6=1.40192952 B7=1.40658622 B8=1.4224849 B9=1.0847835 B10=1.08492153 B11=1.08626205 B12=1.08472682 B13=1.08669194 B14=1.09339401 B15=1.09004938 B16=1.09212 B17=1.09004431 A1=121.18014502 A2=122.10528164 A3=117.61561378 A4=119.66909459 A5=119.46854625 A6=121.38270919 A7=120.33153601 A8=119.74959625 A9=120.19202046 A10=119.34428505 A11=120.20278382 A12=120.42679457 A13=120.16590435 A14=106.35165146 A15=110.22706811 A16=106.3515809 D1=179.9952974 D2=-179.99533553 D3=179.98492616 D4=-0.00192204 D5=0.00654394 D6=-0.00118397 D7=-179.99704469 D8=-179.99341309 D9=-179.99573744 D10=-179.99239268 D11=-179.99577438 D12=0.0085493 D13=-121.00333366 D14=-0.04010316 D15=120.93360583 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C8H9O1(1+)\ZDANOVSKAIA\25-O ct-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Cation A C1 C 8H9O(+1)\\1,1\C,-0.0063856046,-0.0235655258,-0.0018453403\O,0.02308548 21,-0.0531975457,1.4590596258\C,1.1300714412,0.0286553658,2.1030640167 \C,1.181136492,0.0021617649,3.5110245079\C,2.4588420336,0.0995622051,4 .1258893181\C,2.5583768873,0.078181913,5.5070698026\C,1.3951104182,-0. 0394229974,6.2806243138\C,0.1252019887,-0.1366327545,5.6836589659\C,0. 0081371189,-0.1168378108,4.3068730214\H,-0.9622687522,-0.190595823,3.8 276784491\H,-0.7594288876,-0.2269502803,6.3052099906\H,1.4755148445,-0 .0559158928,7.3637809712\H,3.5280950184,0.1517547206,5.9875550311\H,3. 3503954775,0.190101728,3.5112069393\H,2.0513300833,0.121254058,1.52149 84867\H,-0.6266830209,0.8288401855,-0.2790515075\H,1.0066642195,0.0737 771603,-0.3980530474\H,-0.470589987,-0.9576334823,-0.318433323\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-385.2274802\RMSD=4.091e-09\RMSF=1.422 e-05\Dipole=0.1918038,0.043787,-1.236663\Quadrupole=-3.9266257,-13.782 2568,17.7088825,0.7754641,3.8909492,-0.3530066\PG=C01 [X(C8H9O1)]\\@ The archive entry for this job was punched. SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 32 minutes 57.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 47.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 25 16:31:49 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=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: "/scratch/webmo-13362/537438/Gau-2917.chk" --------------------- Cation A C1 C8H9O(+1) --------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0063856046,-0.0235655258,-0.0018453403 O,0,0.0230854821,-0.0531975457,1.4590596258 C,0,1.1300714412,0.0286553658,2.1030640167 C,0,1.181136492,0.0021617649,3.5110245079 C,0,2.4588420336,0.0995622051,4.1258893181 C,0,2.5583768873,0.078181913,5.5070698026 C,0,1.3951104182,-0.0394229974,6.2806243138 C,0,0.1252019887,-0.1366327545,5.6836589659 C,0,0.0081371189,-0.1168378108,4.3068730214 H,0,-0.9622687522,-0.190595823,3.8276784491 H,0,-0.7594288876,-0.2269502803,6.3052099906 H,0,1.4755148445,-0.0559158928,7.3637809712 H,0,3.5280950184,0.1517547206,5.9875550311 H,0,3.3503954775,0.190101728,3.5112069393 H,0,2.0513300833,0.121254058,1.5214984867 H,0,-0.6266830209,0.8288401855,-0.2790515075 H,0,1.0066642195,0.0737771603,-0.3980530474 H,0,-0.470589987,-0.9576334823,-0.318433323 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0921 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2833 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4091 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.0934 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4213 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4225 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3849 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4019 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0847 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4066 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3819 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0849 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 106.3517 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.2271 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 106.3516 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 111.4627 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 110.7258 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 111.4714 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1801 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 122.1053 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 117.7288 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 120.1659 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 117.6156 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 122.0528 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 120.3315 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.6691 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 119.9041 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 120.4268 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.4685 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.3287 calculate D2E/DX2 analytically ! ! A19 A(7,6,13) 120.2028 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.3827 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 119.3443 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 119.273 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 119.8896 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 119.9184 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 120.192 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 119.2586 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 119.7496 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.9918 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -121.0033 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,3) -0.0401 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 120.9336 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 179.9953 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,15) -0.0085 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.9953 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) -0.0095 calculate D2E/DX2 analytically ! ! D8 D(15,3,4,5) 0.0085 calculate D2E/DX2 analytically ! ! D9 D(15,3,4,9) 179.9944 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 179.9849 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,14) -0.0212 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) -0.0012 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,14) 179.9927 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) -179.9857 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) 0.0175 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) -0.0002 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) -179.997 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -0.0019 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,13) 179.997 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,7) -179.9958 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,13) 0.0032 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0065 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,12) -179.9957 calculate D2E/DX2 analytically ! ! D24 D(13,6,7,8) -179.9924 calculate D2E/DX2 analytically ! ! D25 D(13,6,7,12) 0.0053 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,9) -0.008 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,11) 179.9901 calculate D2E/DX2 analytically ! ! D28 D(12,7,8,9) 179.9943 calculate D2E/DX2 analytically ! ! D29 D(12,7,8,11) -0.0076 calculate D2E/DX2 analytically ! ! D30 D(7,8,9,4) 0.0047 calculate D2E/DX2 analytically ! ! D31 D(7,8,9,10) -179.9985 calculate D2E/DX2 analytically ! ! D32 D(11,8,9,4) -179.9934 calculate D2E/DX2 analytically ! ! D33 D(11,8,9,10) 0.0034 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.006386 -0.023566 -0.001845 2 8 0 0.023085 -0.053198 1.459060 3 6 0 1.130071 0.028655 2.103064 4 6 0 1.181136 0.002162 3.511025 5 6 0 2.458842 0.099562 4.125889 6 6 0 2.558377 0.078182 5.507070 7 6 0 1.395110 -0.039423 6.280624 8 6 0 0.125202 -0.136633 5.683659 9 6 0 0.008137 -0.116838 4.306873 10 1 0 -0.962269 -0.190596 3.827678 11 1 0 -0.759429 -0.226950 6.305210 12 1 0 1.475515 -0.055916 7.363781 13 1 0 3.528095 0.151755 5.987555 14 1 0 3.350395 0.190102 3.511207 15 1 0 2.051330 0.121254 1.521498 16 1 0 -0.626683 0.828840 -0.279052 17 1 0 1.006664 0.073777 -0.398053 18 1 0 -0.470590 -0.957633 -0.318433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.461503 0.000000 3 C 2.392677 1.283300 0.000000 4 C 3.708251 2.356843 1.409135 0.000000 5 C 4.809439 3.615000 2.421256 1.421294 0.000000 6 C 6.077541 4.778216 3.691851 2.426266 1.384927 7 C 6.436914 5.012996 4.186513 2.778164 2.407016 8 C 5.688151 4.226657 3.722599 2.419629 2.815726 9 C 4.309752 2.848564 2.477232 1.422485 2.466888 10 H 3.950552 2.569077 2.720341 2.175227 3.446320 11 H 6.355107 4.911995 4.614496 3.409657 3.900425 12 H 7.513290 6.080731 5.272725 3.864423 3.387484 13 H 6.956738 5.730128 4.566721 3.415230 2.147516 14 H 4.863658 3.916822 2.634155 2.177385 1.086692 15 H 2.564321 2.036690 1.093394 2.174772 2.636169 16 H 1.090049 2.054561 3.066098 4.279753 5.427321 17 H 1.092120 2.105331 2.504566 3.913624 4.751372 18 H 1.090044 2.054556 3.065703 4.279504 5.426900 6 7 8 9 10 6 C 0.000000 7 C 1.401930 0.000000 8 C 2.449014 1.406586 0.000000 9 C 2.825284 2.413583 1.381896 0.000000 10 H 3.909929 3.405442 2.151783 1.084783 0.000000 11 H 3.426072 2.162825 1.084922 2.143509 2.486087 12 H 2.153590 1.086262 2.157005 3.391400 4.297086 13 H 1.084727 2.161495 3.428586 3.909851 4.994561 14 H 2.150183 3.397866 3.902330 3.449346 4.340986 15 H 4.017926 4.806841 4.593480 3.462605 3.807558 16 H 6.647352 6.918878 6.086985 4.725252 4.244655 17 H 6.105596 6.690922 6.148859 4.813494 4.669411 18 H 6.647108 6.918924 6.087210 4.725418 4.245037 11 12 13 14 15 11 H 0.000000 12 H 2.478870 0.000000 13 H 4.315922 2.479962 0.000000 14 H 4.987088 4.291623 2.483012 0.000000 15 H 5.559272 5.873263 4.703980 2.377236 0.000000 16 H 6.669694 7.975896 7.549237 5.530931 3.303697 17 H 6.938534 7.777063 6.865835 4.559487 2.185923 18 H 6.670081 7.976016 7.548888 5.530223 3.302942 16 17 18 16 H 0.000000 17 H 1.803359 0.000000 18 H 1.793712 1.803449 0.000000 Stoichiometry C8H9O(1+) Framework group C1[X(C8H9O)] Deg. of freedom 48 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 -3.642201 0.036576 -0.000188 2 8 0 -2.221555 0.379727 0.000060 3 6 0 -1.317940 -0.531502 0.000069 4 6 0 0.056967 -0.222805 0.000208 5 6 0 0.975677 -1.307263 0.000104 6 6 0 2.336967 -1.052484 -0.000083 7 6 0 2.790329 0.274117 -0.000208 8 6 0 1.890910 1.355566 -0.000010 9 6 0 0.529427 1.118927 0.000147 10 1 0 -0.180136 1.939461 0.000276 11 1 0 2.267876 2.372892 0.000050 12 1 0 3.858482 0.471636 -0.000425 13 1 0 3.047604 -1.872012 -0.000116 14 1 0 0.607110 -2.329544 0.000271 15 1 0 -1.646940 -1.574224 0.000029 16 1 0 -4.066876 0.488339 -0.896720 17 1 0 -3.768628 -1.048202 -0.001066 18 1 0 -4.066872 0.487041 0.896992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9324622 0.9064854 0.7695362 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.6041743530 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.94D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-13362/537438/Gau-2917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.227480180 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 153 NOA= 32 NOB= 32 NVA= 121 NVB= 121 **** Warning!!: The largest alpha MO coefficient is 0.10000344D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 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=81148569. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 2.69D+02 1.44D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 4.31D+01 1.11D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 3.55D-01 7.23D-02. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 7.04D-04 4.06D-03. 54 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 5.92D-07 1.05D-04. 35 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 3.55D-10 2.50D-06. 3 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 2.31D-13 6.85D-08. 1 vectors produced by pass 7 Test12= 6.79D-15 1.75D-09 XBig12= 1.74D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 309 with 57 vectors. Isotropic polarizability for W= 0.000000 89.92 Bohr**3. End of Minotr F.D. properties file 721 does 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.42210 -10.49382 -10.42119 -10.38751 -10.38132 Alpha occ. eigenvalues -- -10.37610 -10.37400 -10.35926 -10.35917 -1.30840 Alpha occ. eigenvalues -- -1.03995 -0.97145 -0.92431 -0.90956 -0.83690 Alpha occ. eigenvalues -- -0.78353 -0.76632 -0.71282 -0.70929 -0.66846 Alpha occ. eigenvalues -- -0.65733 -0.62009 -0.61328 -0.59504 -0.58718 Alpha occ. eigenvalues -- -0.57109 -0.54513 -0.52951 -0.52484 -0.51389 Alpha occ. eigenvalues -- -0.43790 -0.42514 Alpha virt. eigenvalues -- -0.27542 -0.16865 -0.14019 -0.09692 -0.05153 Alpha virt. eigenvalues -- -0.05013 -0.03254 -0.00601 -0.00446 0.00742 Alpha virt. eigenvalues -- 0.00773 0.01078 0.04314 0.05067 0.08936 Alpha virt. eigenvalues -- 0.10877 0.14019 0.15132 0.18018 0.20881 Alpha virt. eigenvalues -- 0.29163 0.31199 0.32606 0.35141 0.35815 Alpha virt. eigenvalues -- 0.37078 0.37126 0.39708 0.40649 0.41808 Alpha virt. eigenvalues -- 0.42606 0.43136 0.45160 0.45829 0.47213 Alpha virt. eigenvalues -- 0.48957 0.49748 0.50649 0.55600 0.60302 Alpha virt. eigenvalues -- 0.62167 0.65682 0.66966 0.67592 0.67912 Alpha virt. eigenvalues -- 0.68375 0.70681 0.72033 0.75049 0.75946 Alpha virt. eigenvalues -- 0.78099 0.80026 0.80845 0.81985 0.84151 Alpha virt. eigenvalues -- 0.89769 0.93322 0.96246 1.00500 1.05481 Alpha virt. eigenvalues -- 1.07091 1.08124 1.10981 1.13039 1.18496 Alpha virt. eigenvalues -- 1.20253 1.25962 1.26721 1.28692 1.29660 Alpha virt. eigenvalues -- 1.31989 1.33026 1.40546 1.42284 1.55608 Alpha virt. eigenvalues -- 1.61132 1.62416 1.70397 1.70761 1.72191 Alpha virt. eigenvalues -- 1.74735 1.76919 1.79544 1.81650 1.86922 Alpha virt. eigenvalues -- 1.87835 1.88241 1.96923 1.97889 1.98082 Alpha virt. eigenvalues -- 2.03016 2.03141 2.08158 2.09041 2.10181 Alpha virt. eigenvalues -- 2.13962 2.14456 2.20917 2.31103 2.34755 Alpha virt. eigenvalues -- 2.41938 2.42557 2.48003 2.52257 2.55527 Alpha virt. eigenvalues -- 2.56132 2.56340 2.69416 2.76000 2.78075 Alpha virt. eigenvalues -- 3.00862 3.23198 3.78060 3.90663 3.93179 Alpha virt. eigenvalues -- 3.94801 4.03542 4.09963 4.15111 4.22916 Alpha virt. eigenvalues -- 4.52869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.970933 0.190984 -0.030694 0.005085 -0.000092 0.000002 2 O 0.190984 7.960637 0.352739 -0.046274 0.001821 -0.000074 3 C -0.030694 0.352739 4.821742 0.424964 -0.034096 0.005559 4 C 0.005085 -0.046274 0.424964 4.770147 0.478836 -0.020527 5 C -0.000092 0.001821 -0.034096 0.478836 4.945096 0.536317 6 C 0.000002 -0.000074 0.005559 -0.020527 0.536317 4.836936 7 C 0.000000 0.000003 0.000381 -0.030219 -0.034783 0.528408 8 C 0.000000 0.000341 0.006624 -0.017165 -0.040071 -0.026813 9 C -0.000126 0.000112 -0.056251 0.475319 -0.048957 -0.037151 10 H -0.000197 0.006371 -0.010526 -0.041863 0.004363 0.000140 11 H -0.000000 -0.000001 -0.000178 0.003040 0.000636 0.003740 12 H -0.000000 0.000000 0.000002 0.000481 0.004579 -0.036366 13 H -0.000000 0.000000 -0.000173 0.003207 -0.033845 0.366364 14 H -0.000001 0.000084 -0.006236 -0.047344 0.361684 -0.030824 15 H -0.007106 -0.042667 0.344183 -0.046493 -0.002878 0.000114 16 H 0.378091 -0.026334 0.000336 -0.000147 0.000004 -0.000000 17 H 0.364207 -0.026399 -0.003674 0.000093 -0.000008 0.000000 18 H 0.378085 -0.026339 0.000331 -0.000148 0.000004 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000126 -0.000197 -0.000000 -0.000000 2 O 0.000003 0.000341 0.000112 0.006371 -0.000001 0.000000 3 C 0.000381 0.006624 -0.056251 -0.010526 -0.000178 0.000002 4 C -0.030219 -0.017165 0.475319 -0.041863 0.003040 0.000481 5 C -0.034783 -0.040071 -0.048957 0.004363 0.000636 0.004579 6 C 0.528408 -0.026813 -0.037151 0.000140 0.003740 -0.036366 7 C 4.837710 0.517347 -0.034577 0.004073 -0.034994 0.364490 8 C 0.517347 4.848872 0.531997 -0.033096 0.366562 -0.036537 9 C -0.034577 0.531997 4.945797 0.365259 -0.033844 0.004380 10 H 0.004073 -0.033096 0.365259 0.506394 -0.003989 -0.000128 11 H -0.034994 0.366562 -0.033844 -0.003989 0.500426 -0.004304 12 H 0.364490 -0.036537 0.004380 -0.000128 -0.004304 0.498933 13 H -0.034685 0.003718 0.000603 0.000012 -0.000120 -0.004338 14 H 0.004168 0.000158 0.004055 -0.000101 0.000013 -0.000138 15 H -0.000004 -0.000090 0.005846 0.000167 0.000002 -0.000000 16 H -0.000000 -0.000000 0.000005 0.000002 0.000000 -0.000000 17 H -0.000000 0.000001 0.000055 0.000014 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000005 0.000002 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000001 -0.007106 0.378091 0.364207 0.378085 2 O 0.000000 0.000084 -0.042667 -0.026334 -0.026399 -0.026339 3 C -0.000173 -0.006236 0.344183 0.000336 -0.003674 0.000331 4 C 0.003207 -0.047344 -0.046493 -0.000147 0.000093 -0.000148 5 C -0.033845 0.361684 -0.002878 0.000004 -0.000008 0.000004 6 C 0.366364 -0.030824 0.000114 -0.000000 0.000000 -0.000000 7 C -0.034685 0.004168 -0.000004 -0.000000 -0.000000 -0.000000 8 C 0.003718 0.000158 -0.000090 -0.000000 0.000001 -0.000000 9 C 0.000603 0.004055 0.005846 0.000005 0.000055 0.000005 10 H 0.000012 -0.000101 0.000167 0.000002 0.000014 0.000002 11 H -0.000120 0.000013 0.000002 0.000000 -0.000000 0.000000 12 H -0.004338 -0.000138 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.500522 -0.004220 -0.000005 0.000000 0.000000 0.000000 14 H -0.004220 0.519237 0.005781 0.000000 0.000000 0.000000 15 H -0.000005 0.005781 0.509277 0.000006 0.011400 0.000008 16 H 0.000000 0.000000 0.000006 0.457584 -0.024471 -0.024580 17 H 0.000000 0.000000 0.011400 -0.024471 0.500093 -0.024466 18 H 0.000000 0.000000 0.000008 -0.024580 -0.024466 0.457600 Mulliken charges: 1 1 C -0.249171 2 O -0.345003 3 C 0.184967 4 C 0.089009 5 C -0.138609 6 C -0.125825 7 C -0.087317 8 C -0.121848 9 C -0.122529 10 H 0.203104 11 H 0.203011 12 H 0.208945 13 H 0.202960 14 H 0.193684 15 H 0.222461 16 H 0.239506 17 H 0.203156 18 H 0.239499 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.432990 2 O -0.345003 3 C 0.407428 4 C 0.089009 5 C 0.055075 6 C 0.077135 7 C 0.121628 8 C 0.081164 9 C 0.080574 APT charges: 1 1 C 0.565464 2 O -0.903946 3 C 1.155847 4 C -0.575589 5 C 0.219387 6 C -0.196133 7 C 0.242780 8 C -0.194250 9 C 0.162681 10 H 0.081293 11 H 0.075571 12 H 0.079547 13 H 0.077770 14 H 0.066935 15 H 0.064344 16 H 0.035831 17 H 0.006670 18 H 0.035798 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.643763 2 O -0.903946 3 C 1.220191 4 C -0.575589 5 C 0.286322 6 C -0.118363 7 C 0.322327 8 C -0.118679 9 C 0.243974 Electronic spatial extent (au): = 1435.0054 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9170 Y= -1.2734 Z= -0.0003 Tot= 3.1828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1559 YY= -39.5486 ZZ= -52.3098 XY= 2.5832 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.5155 YY= -5.8772 ZZ= -18.6384 XY= 2.5832 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.6906 YYY= -1.2147 ZZZ= 0.0011 XYY= 3.5157 XXY= -0.2450 XXZ= -0.0106 XZZ= -12.2805 YZZ= 1.3087 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -913.6997 YYYY= -274.6452 ZZZZ= -56.2828 XXXY= -5.8847 XXXZ= -0.0000 YYYX= 5.6473 YYYZ= 0.0002 ZZZX= -0.0048 ZZZY= -0.0008 XXYY= -253.8463 XXZZ= -250.7570 YYZZ= -68.3990 XXYZ= -0.0032 YYXZ= 0.0084 ZZXY= -4.4010 N-N= 4.046041743530D+02 E-N=-1.691521172477D+03 KE= 3.815056495838D+02 Exact polarizability: 150.024 1.549 85.234 -0.004 0.000 34.500 Approx polarizability: 243.964 1.208 145.002 -0.013 0.001 50.793 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 --- -6.3427 -3.4600 -1.5360 -0.0011 -0.0009 -0.0009 Low frequencies --- 86.6019 102.9309 147.6462 Diagonal vibrational polarizability: 23.1727007 2.7612031 23.0549130 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), and normal coordinates: 1 2 3 A A A Frequencies -- 86.6015 102.9288 147.6462 Red. masses -- 1.4309 1.8690 3.6492 Frc consts -- 0.0063 0.0117 0.0469 IR Inten -- 1.1826 1.1884 1.2555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.00 0.00 0.14 0.05 0.27 -0.00 2 8 0.00 -0.00 0.03 0.00 -0.00 -0.01 0.11 -0.02 0.00 3 6 0.00 -0.00 0.07 -0.00 -0.00 -0.09 -0.01 -0.14 -0.00 4 6 0.00 -0.00 0.07 -0.00 -0.00 -0.13 0.00 -0.17 -0.00 5 6 0.00 -0.00 0.01 0.00 -0.00 -0.08 0.10 -0.09 0.00 6 6 0.00 0.00 -0.07 0.00 0.00 0.05 0.07 0.06 0.00 7 6 -0.00 0.00 -0.07 0.00 0.00 0.12 -0.06 0.11 0.00 8 6 -0.00 0.00 0.01 -0.00 0.00 0.04 -0.16 0.02 -0.00 9 6 -0.00 -0.00 0.08 -0.00 -0.00 -0.09 -0.13 -0.13 -0.00 10 1 -0.00 -0.00 0.13 -0.00 -0.00 -0.14 -0.21 -0.20 -0.00 11 1 -0.00 0.00 0.02 -0.00 0.00 0.08 -0.26 0.06 -0.00 12 1 -0.00 0.00 -0.14 0.00 0.00 0.25 -0.07 0.21 0.00 13 1 0.00 0.00 -0.13 0.00 0.00 0.11 0.16 0.14 0.00 14 1 0.00 -0.00 0.01 0.00 -0.00 -0.12 0.20 -0.12 0.00 15 1 -0.00 -0.00 0.07 -0.00 -0.00 -0.07 -0.11 -0.11 -0.00 16 1 0.17 -0.43 -0.40 -0.01 -0.42 -0.07 0.15 0.37 0.00 17 1 -0.00 -0.00 0.40 -0.00 -0.00 0.66 -0.18 0.30 -0.00 18 1 -0.17 0.43 -0.40 0.01 0.42 -0.07 0.14 0.36 -0.00 4 5 6 A A A Frequencies -- 167.0740 285.4126 356.2220 Red. masses -- 4.1975 2.7343 4.3221 Frc consts -- 0.0690 0.1312 0.3231 IR Inten -- 9.5562 6.1321 12.8456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.16 0.00 -0.00 -0.06 0.29 -0.14 0.00 2 8 -0.00 -0.00 0.40 0.00 0.00 -0.02 0.17 0.20 0.00 3 6 0.00 0.00 -0.06 -0.00 -0.00 0.28 0.06 0.09 -0.00 4 6 0.00 0.00 -0.09 -0.00 -0.00 -0.03 0.01 -0.03 -0.00 5 6 -0.00 0.00 -0.05 -0.00 -0.00 -0.10 -0.08 -0.08 -0.00 6 6 -0.00 -0.00 0.08 -0.00 -0.00 -0.12 -0.10 -0.04 0.00 7 6 0.00 -0.00 0.06 0.00 0.00 0.14 -0.17 -0.01 0.00 8 6 0.00 -0.00 -0.09 -0.00 0.00 0.04 -0.14 0.02 -0.00 9 6 0.00 0.00 -0.12 -0.00 -0.00 -0.16 -0.11 -0.01 0.00 10 1 0.00 0.00 -0.20 -0.00 -0.00 -0.25 -0.18 -0.07 0.00 11 1 0.00 -0.00 -0.15 -0.00 0.00 0.12 -0.12 0.01 -0.00 12 1 0.00 -0.00 0.14 0.00 0.00 0.37 -0.18 -0.00 0.00 13 1 -0.00 -0.00 0.17 -0.00 0.00 -0.20 -0.05 0.00 0.00 14 1 -0.00 0.00 -0.06 -0.00 -0.00 -0.13 -0.12 -0.06 -0.00 15 1 0.00 0.00 -0.41 -0.00 -0.00 0.72 -0.06 0.14 -0.00 16 1 0.33 0.10 -0.26 0.05 0.07 -0.05 0.14 -0.29 -0.00 17 1 0.00 -0.00 -0.33 0.00 0.00 -0.17 0.60 -0.18 0.00 18 1 -0.33 -0.10 -0.26 -0.05 -0.07 -0.05 0.14 -0.29 0.00 7 8 9 A A A Frequencies -- 404.0657 421.4829 468.5042 Red. masses -- 2.8738 4.7375 2.8861 Frc consts -- 0.2765 0.4959 0.3732 IR Inten -- 0.2792 0.3523 6.8762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.13 -0.09 -0.00 -0.00 -0.00 0.02 2 8 0.00 -0.00 0.04 -0.13 0.26 0.00 -0.00 0.00 -0.01 3 6 0.00 -0.00 -0.07 -0.14 0.18 0.00 0.00 0.00 -0.10 4 6 0.00 0.00 -0.07 -0.01 -0.17 -0.00 0.00 -0.00 0.28 5 6 -0.00 0.00 0.22 0.15 -0.11 0.00 0.00 -0.00 0.05 6 6 -0.00 -0.00 -0.14 0.16 0.05 0.00 0.00 0.00 -0.18 7 6 -0.00 -0.00 -0.07 0.12 0.08 -0.00 0.00 0.00 0.18 8 6 0.00 0.00 0.23 0.00 -0.04 0.00 -0.00 -0.00 -0.10 9 6 -0.00 0.00 -0.17 0.03 -0.20 -0.00 0.00 -0.00 -0.05 10 1 -0.00 0.00 -0.42 -0.00 -0.23 -0.00 -0.00 -0.00 -0.34 11 1 0.00 -0.00 0.46 -0.15 0.01 0.00 -0.00 0.00 -0.33 12 1 -0.00 -0.00 -0.20 0.11 0.15 -0.00 0.00 0.00 0.40 13 1 -0.00 -0.00 -0.28 0.21 0.09 0.00 -0.00 -0.00 -0.44 14 1 0.00 0.00 0.56 0.31 -0.17 0.00 0.00 -0.00 -0.02 15 1 0.00 -0.00 -0.10 -0.30 0.23 0.00 0.00 0.00 -0.49 16 1 0.01 0.01 0.00 -0.24 -0.22 -0.01 -0.05 -0.03 0.03 17 1 0.00 0.00 -0.00 0.19 -0.13 0.00 -0.00 -0.00 0.07 18 1 -0.01 -0.01 0.00 -0.24 -0.22 0.01 0.05 0.03 0.03 10 11 12 A A A Frequencies -- 619.5879 644.3139 670.4632 Red. masses -- 6.5166 5.7598 1.9200 Frc consts -- 1.4739 1.4088 0.5085 IR Inten -- 1.6767 1.7334 32.0450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.22 -0.01 0.00 0.00 -0.00 -0.00 2 8 -0.01 0.03 0.00 0.06 0.02 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.00 -0.20 -0.17 -0.00 -0.00 -0.00 -0.01 4 6 -0.02 0.14 -0.00 -0.27 -0.02 0.00 -0.00 -0.00 -0.15 5 6 0.20 0.24 -0.00 -0.11 0.25 0.00 0.00 -0.00 0.10 6 6 0.31 -0.19 -0.00 -0.07 0.19 0.00 -0.00 -0.00 -0.14 7 6 0.02 -0.15 -0.00 0.28 0.03 -0.00 0.00 0.00 0.06 8 6 -0.22 -0.28 0.00 0.05 -0.18 0.00 -0.00 0.00 -0.13 9 6 -0.27 0.16 0.00 -0.01 -0.12 -0.00 0.00 0.00 0.10 10 1 -0.15 0.26 0.00 0.21 0.07 -0.00 0.00 -0.00 0.53 11 1 -0.06 -0.34 0.00 -0.16 -0.10 0.00 0.00 -0.00 0.13 12 1 -0.05 0.26 0.00 0.28 0.00 -0.00 0.00 -0.00 0.56 13 1 0.19 -0.30 -0.00 -0.32 -0.02 0.00 0.00 0.00 0.12 14 1 0.04 0.30 0.00 0.07 0.19 -0.00 0.00 0.00 0.53 15 1 0.02 0.02 0.00 -0.33 -0.13 -0.00 -0.00 -0.00 0.06 16 1 -0.03 -0.01 -0.00 0.13 -0.08 0.01 0.01 0.00 -0.01 17 1 0.02 -0.00 0.00 0.30 -0.02 0.00 0.00 0.00 -0.01 18 1 -0.02 -0.01 0.00 0.13 -0.08 -0.01 -0.01 -0.00 -0.01 13 14 15 A A A Frequencies -- 785.4622 853.3259 869.7314 Red. masses -- 1.5737 1.2762 4.4912 Frc consts -- 0.5720 0.5475 2.0016 IR Inten -- 34.4653 0.0459 22.1447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.14 -0.02 -0.00 2 8 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.06 -0.04 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.02 0.25 0.19 0.00 4 6 0.00 0.00 0.14 0.00 0.00 -0.02 0.13 0.04 -0.00 5 6 -0.00 -0.00 -0.10 -0.00 0.00 -0.09 -0.08 0.09 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.14 0.15 0.00 7 6 -0.00 0.00 -0.10 0.00 0.00 0.01 0.08 0.03 -0.00 8 6 -0.00 -0.00 0.01 0.00 -0.00 0.06 -0.11 -0.22 -0.00 9 6 -0.00 -0.00 -0.09 0.00 -0.00 0.10 -0.03 -0.21 -0.00 10 1 0.00 -0.00 0.16 -0.00 -0.00 -0.53 -0.08 -0.26 0.00 11 1 0.00 -0.00 0.54 -0.00 0.00 -0.49 -0.38 -0.13 0.00 12 1 0.00 0.00 0.39 -0.00 0.00 -0.04 0.07 0.07 -0.00 13 1 0.00 0.00 0.60 0.00 0.00 0.40 -0.29 0.04 -0.00 14 1 0.00 0.00 0.27 0.00 0.00 0.54 -0.10 0.10 -0.00 15 1 0.00 0.00 -0.19 0.00 0.00 -0.03 0.50 0.12 0.00 16 1 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.09 -0.01 17 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.24 -0.01 -0.00 18 1 0.02 0.00 0.01 0.00 0.00 -0.00 -0.00 0.09 0.01 16 17 18 A A A Frequencies -- 952.9744 976.0187 1003.8658 Red. masses -- 7.0741 1.3079 1.3653 Frc consts -- 3.7851 0.7340 0.8106 IR Inten -- 88.4255 0.0770 0.1325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.43 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 0.38 0.21 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 3 6 0.02 -0.28 -0.00 0.00 -0.00 0.05 -0.00 0.00 -0.02 4 6 0.00 -0.05 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 5 6 -0.01 0.09 0.00 -0.00 0.00 -0.10 0.00 0.00 0.05 6 6 -0.03 0.02 -0.00 0.00 -0.00 0.05 -0.00 -0.00 -0.09 7 6 -0.01 -0.04 -0.00 0.00 -0.00 0.08 -0.00 -0.00 0.03 8 6 0.03 0.05 0.00 -0.00 0.00 -0.01 0.00 0.00 0.10 9 6 -0.01 0.08 0.00 -0.00 0.00 -0.07 0.00 -0.00 -0.10 10 1 -0.01 0.08 -0.00 0.00 -0.00 0.43 0.00 -0.00 0.57 11 1 0.15 0.01 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.56 12 1 0.01 -0.15 0.00 -0.00 -0.00 -0.45 -0.00 0.00 -0.19 13 1 -0.11 -0.04 0.00 -0.00 -0.00 -0.37 0.00 0.00 0.49 14 1 -0.00 0.09 -0.00 0.00 0.00 0.61 -0.00 0.00 -0.22 15 1 -0.20 -0.21 0.00 0.00 -0.00 -0.28 -0.00 0.00 0.05 16 1 -0.36 -0.19 -0.08 -0.03 -0.00 0.01 0.00 0.00 -0.00 17 1 0.05 -0.12 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 18 1 -0.36 -0.19 0.08 0.03 0.00 0.01 -0.00 -0.00 -0.00 19 20 21 A A A Frequencies -- 1010.5772 1029.8080 1042.3292 Red. masses -- 6.0288 1.5562 2.2359 Frc consts -- 3.6276 0.9724 1.4312 IR Inten -- 8.5135 3.3482 0.0138 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 2 8 -0.01 -0.00 -0.00 -0.00 -0.00 0.04 0.01 -0.00 -0.00 3 6 -0.03 -0.00 0.00 0.00 0.00 -0.19 0.01 0.01 0.00 4 6 -0.02 -0.00 -0.00 -0.00 0.00 0.08 -0.00 -0.00 -0.00 5 6 0.11 0.38 -0.00 -0.00 0.00 -0.05 -0.06 0.04 0.00 6 6 0.05 -0.08 0.00 0.00 -0.00 -0.00 0.05 -0.18 -0.01 7 6 -0.36 -0.06 0.00 0.00 0.00 0.05 0.17 0.02 0.01 8 6 0.03 0.09 -0.00 -0.00 0.00 -0.03 -0.02 0.19 -0.01 9 6 0.23 -0.32 0.00 0.00 -0.00 0.00 -0.05 -0.06 0.00 10 1 0.15 -0.41 -0.00 -0.00 -0.00 0.03 -0.32 -0.30 -0.02 11 1 -0.00 0.09 0.00 -0.00 0.00 0.15 -0.37 0.33 0.04 12 1 -0.37 -0.06 0.00 -0.00 0.00 -0.25 0.19 0.01 -0.06 13 1 0.02 -0.09 -0.00 -0.00 -0.00 0.02 -0.23 -0.44 0.04 14 1 -0.01 0.44 0.00 -0.00 0.00 0.23 -0.37 0.15 -0.02 15 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.89 0.03 0.01 -0.02 16 1 0.02 0.00 0.00 0.08 0.01 -0.02 0.00 0.01 0.00 17 1 0.02 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.00 0.00 18 1 0.02 0.00 -0.00 -0.08 -0.01 -0.02 0.01 0.01 0.00 22 23 24 A A A Frequencies -- 1042.4475 1130.5704 1178.1125 Red. masses -- 1.3795 1.5811 1.2594 Frc consts -- 0.8832 1.1907 1.0298 IR Inten -- 0.1055 5.7070 0.2981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.13 2 8 0.00 -0.00 0.01 0.04 0.00 0.00 0.00 0.00 -0.06 3 6 0.00 0.00 -0.04 -0.01 -0.02 0.00 -0.00 0.00 0.01 4 6 -0.00 -0.00 0.01 -0.04 0.06 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.03 -0.09 -0.06 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.09 0.07 -0.06 -0.00 0.00 -0.00 -0.00 7 6 0.01 0.00 -0.12 -0.02 0.10 0.00 -0.00 -0.00 0.00 8 6 -0.00 0.01 0.09 -0.03 -0.05 -0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 -0.03 0.10 -0.03 -0.00 -0.00 0.00 -0.00 10 1 -0.02 -0.02 0.20 0.45 0.26 -0.00 0.00 0.00 0.00 11 1 -0.02 0.02 -0.48 -0.27 0.03 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.64 -0.10 0.55 0.00 -0.00 -0.00 -0.00 13 1 -0.01 -0.02 -0.46 0.26 0.09 -0.00 0.00 -0.00 0.00 14 1 -0.02 0.01 0.19 -0.46 0.06 0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 0.19 0.02 -0.03 -0.00 -0.00 0.00 -0.11 16 1 0.02 0.00 -0.01 0.00 -0.00 -0.01 0.64 0.03 -0.15 17 1 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.30 18 1 -0.02 -0.00 -0.01 0.00 -0.00 0.01 -0.64 -0.03 -0.15 25 26 27 A A A Frequencies -- 1186.8645 1209.6243 1217.5033 Red. masses -- 1.3275 1.0997 1.1395 Frc consts -- 1.1017 0.9481 0.9952 IR Inten -- 27.4387 3.4934 43.2306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.14 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.05 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.03 -0.04 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 4 6 0.04 0.02 0.00 0.01 -0.02 0.00 -0.03 -0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.06 -0.01 -0.00 6 6 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.04 -0.04 0.00 7 6 0.00 0.01 -0.00 -0.01 0.06 0.00 -0.01 0.00 -0.00 8 6 -0.01 -0.02 0.00 0.04 -0.02 -0.00 -0.04 0.02 0.00 9 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.04 0.02 -0.00 10 1 -0.03 -0.05 -0.00 -0.15 -0.12 0.00 0.38 0.32 -0.00 11 1 -0.04 -0.01 0.00 0.47 -0.18 -0.00 -0.41 0.15 0.00 12 1 -0.00 0.04 -0.00 -0.12 0.65 0.00 -0.01 0.01 0.00 13 1 -0.02 -0.00 0.00 -0.37 -0.32 0.00 -0.37 -0.32 0.00 14 1 -0.05 0.01 -0.00 0.13 -0.04 -0.00 0.51 -0.17 -0.00 15 1 0.18 -0.10 -0.00 -0.02 0.00 0.00 0.10 -0.02 -0.00 16 1 -0.34 -0.31 -0.07 0.01 0.01 0.00 -0.01 -0.00 0.00 17 1 0.69 0.06 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 18 1 -0.34 -0.31 0.07 0.01 0.01 -0.00 -0.01 -0.00 -0.00 28 29 30 A A A Frequencies -- 1297.5822 1373.6138 1402.1146 Red. masses -- 1.9511 1.4935 2.3016 Frc consts -- 1.9355 1.6603 2.6659 IR Inten -- 35.8809 25.7130 177.9956 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 -0.01 0.01 -0.00 0.08 -0.04 -0.00 2 8 -0.05 0.01 -0.00 0.01 -0.03 -0.00 -0.09 0.15 0.00 3 6 -0.04 -0.05 -0.00 0.04 0.07 0.00 0.02 -0.16 -0.00 4 6 0.23 -0.08 0.00 -0.06 -0.13 -0.00 0.03 0.07 0.00 5 6 0.03 0.03 -0.00 0.03 0.01 -0.00 0.11 -0.03 -0.00 6 6 -0.04 0.05 -0.00 0.03 0.01 -0.00 -0.07 -0.03 0.00 7 6 -0.00 -0.01 0.00 -0.00 0.05 0.00 -0.01 0.09 0.00 8 6 -0.06 -0.03 0.00 -0.02 0.05 0.00 0.05 -0.04 -0.00 9 6 0.04 0.06 -0.00 -0.08 -0.04 0.00 -0.04 -0.03 0.00 10 1 0.14 0.14 -0.00 0.44 0.42 -0.00 0.01 0.01 0.00 11 1 -0.20 0.01 0.00 0.46 -0.12 -0.00 -0.02 -0.02 0.00 12 1 -0.01 -0.00 -0.00 0.07 -0.29 -0.00 0.03 -0.17 -0.00 13 1 -0.31 -0.17 0.00 -0.16 -0.15 0.00 -0.08 -0.03 0.00 14 1 -0.44 0.21 0.00 -0.39 0.16 0.00 -0.29 0.11 0.00 15 1 -0.67 0.14 -0.00 0.18 0.03 0.00 0.57 -0.35 0.00 16 1 -0.01 -0.00 0.02 -0.00 -0.02 -0.02 -0.19 0.08 0.18 17 1 -0.07 0.00 -0.00 0.08 0.00 0.00 -0.40 0.02 -0.00 18 1 -0.01 -0.00 -0.02 -0.00 -0.02 0.02 -0.19 0.08 -0.18 31 32 33 A A A Frequencies -- 1410.1978 1476.8479 1491.1476 Red. masses -- 3.8496 1.2977 1.0455 Frc consts -- 4.5106 1.6676 1.3697 IR Inten -- 174.6895 84.1657 11.7520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 -0.07 -0.02 0.00 -0.00 0.00 -0.06 2 8 0.08 -0.09 0.00 -0.02 0.02 0.00 -0.00 0.00 -0.01 3 6 -0.08 0.06 -0.00 -0.09 -0.02 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.22 0.00 0.03 0.02 0.00 0.00 0.00 0.00 5 6 0.19 -0.07 -0.00 0.01 -0.04 -0.00 0.00 -0.00 0.00 6 6 -0.13 -0.11 0.00 0.04 0.05 -0.00 0.00 0.00 -0.00 7 6 -0.04 0.20 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 8 6 0.17 -0.07 -0.00 -0.03 -0.02 0.00 -0.00 -0.00 0.00 9 6 -0.15 -0.11 0.00 0.04 0.02 -0.00 0.00 0.00 -0.00 10 1 0.04 0.07 0.00 -0.09 -0.10 0.00 -0.00 -0.00 -0.00 11 1 -0.12 0.03 0.00 -0.03 -0.03 0.00 -0.00 -0.00 0.00 12 1 0.06 -0.35 -0.00 0.00 -0.12 -0.00 0.00 -0.00 -0.00 13 1 -0.02 -0.02 -0.00 -0.20 -0.16 0.00 -0.00 -0.00 -0.00 14 1 -0.10 0.04 -0.00 -0.14 0.01 0.00 -0.00 -0.00 0.00 15 1 -0.62 0.23 -0.00 0.35 -0.18 0.00 0.00 -0.00 0.00 16 1 0.17 -0.05 -0.13 0.44 0.17 -0.13 0.23 0.43 0.07 17 1 0.25 -0.02 0.00 0.46 -0.07 -0.00 -0.00 -0.00 0.72 18 1 0.17 -0.05 0.13 0.44 0.17 0.13 -0.23 -0.43 0.07 34 35 36 A A A Frequencies -- 1497.0093 1520.2245 1537.2773 Red. masses -- 2.0814 1.0568 2.2115 Frc consts -- 2.7482 1.4390 3.0792 IR Inten -- 39.9709 51.5624 9.4722 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.00 -0.05 -0.00 0.01 0.00 0.00 2 8 0.04 -0.02 0.00 0.01 -0.02 -0.00 0.05 -0.04 0.00 3 6 -0.02 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.08 0.00 4 6 -0.03 0.15 0.00 0.01 0.01 0.00 -0.14 -0.08 0.00 5 6 -0.05 -0.09 0.00 -0.01 0.00 0.00 0.08 -0.05 -0.00 6 6 0.15 0.07 -0.00 0.00 -0.01 0.00 0.06 0.10 -0.00 7 6 -0.03 0.06 0.00 0.00 0.00 -0.00 -0.09 -0.03 0.00 8 6 -0.13 -0.01 0.00 -0.01 0.00 0.00 0.15 -0.07 -0.00 9 6 0.09 -0.04 -0.00 -0.00 -0.01 0.00 0.02 0.11 -0.00 10 1 -0.07 -0.20 -0.00 0.03 0.02 -0.00 -0.33 -0.17 0.00 11 1 0.28 -0.18 -0.00 0.03 -0.01 -0.00 -0.50 0.17 0.00 12 1 0.07 -0.48 -0.00 0.01 -0.02 -0.00 -0.12 0.07 0.00 13 1 -0.33 -0.36 0.00 0.02 0.01 -0.00 -0.32 -0.21 0.00 14 1 0.03 -0.14 0.00 0.05 -0.02 -0.00 -0.43 0.13 0.00 15 1 -0.20 0.05 -0.00 -0.07 0.03 -0.00 0.10 0.06 0.00 16 1 -0.22 -0.11 0.06 -0.25 0.46 0.36 -0.19 -0.01 0.09 17 1 -0.27 0.04 -0.00 0.42 -0.08 0.00 -0.08 0.01 -0.00 18 1 -0.22 -0.11 -0.06 -0.25 0.46 -0.36 -0.19 -0.00 -0.09 37 38 39 A A A Frequencies -- 1608.6931 1639.2865 1656.7627 Red. masses -- 4.1185 3.4384 5.2859 Frc consts -- 6.2796 5.4440 8.5485 IR Inten -- 70.8400 629.5859 123.6437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.00 -0.04 -0.01 -0.00 -0.01 -0.00 -0.00 2 8 -0.06 0.02 -0.00 -0.14 0.07 -0.00 0.04 -0.04 0.00 3 6 0.13 -0.02 0.00 0.34 -0.14 0.00 -0.01 0.06 0.00 4 6 -0.03 -0.19 -0.00 -0.17 0.08 -0.00 -0.18 -0.03 0.00 5 6 -0.14 0.11 0.00 0.04 -0.05 -0.00 0.29 -0.02 -0.00 6 6 0.04 -0.16 0.00 0.03 0.06 -0.00 -0.25 -0.10 0.00 7 6 -0.06 0.31 0.00 -0.00 -0.07 0.00 0.13 0.02 -0.00 8 6 0.04 -0.16 -0.00 0.00 0.03 0.00 -0.29 0.01 0.00 9 6 0.09 0.15 -0.00 0.00 -0.04 -0.00 0.27 0.12 -0.00 10 1 -0.29 -0.17 0.00 0.01 -0.05 0.00 -0.24 -0.34 0.00 11 1 -0.13 -0.13 0.00 0.04 0.03 -0.00 0.27 -0.22 -0.00 12 1 0.11 -0.60 -0.00 -0.04 0.11 0.00 0.15 0.02 -0.00 13 1 0.18 -0.08 -0.00 -0.09 -0.03 0.00 0.17 0.29 -0.00 14 1 0.31 -0.05 -0.00 -0.13 0.00 0.00 -0.35 0.22 0.00 15 1 -0.13 0.06 -0.00 -0.67 0.20 -0.00 0.01 0.06 -0.00 16 1 0.10 0.05 -0.03 0.25 0.13 -0.08 -0.04 0.01 0.02 17 1 0.11 -0.01 0.00 0.28 -0.05 0.00 0.01 -0.00 -0.00 18 1 0.10 0.05 0.03 0.25 0.13 0.08 -0.04 0.01 -0.02 40 41 42 A A A Frequencies -- 3092.7933 3150.0314 3197.9777 Red. masses -- 1.0282 1.0921 1.1098 Frc consts -- 5.7947 6.3849 6.6874 IR Inten -- 5.7447 1.8821 1.9646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 0.03 -0.09 0.00 2 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.03 -0.08 -0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.00 0.00 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.00 15 1 -0.01 -0.02 -0.00 0.31 0.95 0.00 -0.01 -0.00 -0.00 16 1 0.19 -0.21 0.42 0.01 -0.00 0.01 -0.19 0.20 -0.42 17 1 0.07 0.69 0.00 0.01 0.02 0.00 0.07 0.70 0.00 18 1 0.19 -0.21 -0.42 0.01 -0.00 -0.01 -0.18 0.19 0.42 43 44 45 A A A Frequencies -- 3206.3934 3210.5344 3216.7959 Red. masses -- 1.0905 1.1108 1.0899 Frc consts -- 6.6056 6.7461 6.6449 IR Inten -- 0.1886 0.0201 0.0261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.10 0.00 -0.00 -0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.03 -0.08 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 6 6 -0.01 0.02 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 7 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.01 0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 10 1 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.10 0.12 0.00 11 1 0.02 0.05 0.00 0.00 0.00 -0.00 -0.14 -0.38 -0.00 12 1 -0.13 -0.02 0.00 -0.00 -0.00 -0.00 0.83 0.15 -0.00 13 1 0.17 -0.20 -0.00 0.00 -0.00 0.00 -0.15 0.17 0.00 14 1 0.32 0.90 -0.00 -0.00 -0.00 -0.00 0.07 0.19 -0.00 15 1 0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 16 1 -0.00 0.00 -0.00 0.27 -0.30 0.58 -0.00 0.00 -0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.00 0.00 0.00 -0.27 0.30 0.58 -0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3227.7371 3235.7901 3239.7339 Red. masses -- 1.0906 1.0954 1.0978 Frc consts -- 6.6943 6.7577 6.7890 IR Inten -- 0.2508 0.0540 0.4772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.00 6 6 0.02 -0.02 -0.00 0.05 -0.06 -0.00 -0.02 0.02 0.00 7 6 -0.03 -0.00 0.00 0.02 0.01 -0.00 -0.03 -0.00 0.00 8 6 -0.02 -0.05 -0.00 -0.01 -0.01 -0.00 -0.02 -0.05 -0.00 9 6 -0.03 0.04 0.00 0.02 -0.03 -0.00 0.04 -0.04 -0.00 10 1 0.41 -0.48 -0.00 -0.26 0.31 0.00 -0.42 0.48 0.00 11 1 0.22 0.60 0.00 0.07 0.17 0.00 0.22 0.58 0.00 12 1 0.33 0.06 -0.00 -0.25 -0.05 0.00 0.28 0.05 -0.00 13 1 -0.17 0.19 0.00 -0.55 0.63 0.00 0.22 -0.26 -0.00 14 1 0.02 0.06 -0.00 0.07 0.17 -0.00 -0.02 -0.07 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 -0.00 0.00 -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 18 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 8 and mass 15.99491 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 6 and mass 12.00000 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 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 121.06534 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 365.890528 1990.921402 2345.232445 X 0.999987 0.005099 0.000002 Y -0.005099 0.999987 0.000001 Z -0.000002 -0.000001 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23672 0.04350 0.03693 Rotational constants (GHZ): 4.93246 0.90649 0.76954 Zero-point vibrational energy 398069.7 (Joules/Mol) 95.14095 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 124.60 148.09 212.43 240.38 410.65 (Kelvin) 512.52 581.36 606.42 674.07 891.45 927.02 964.65 1130.10 1227.75 1251.35 1371.12 1404.27 1444.34 1454.00 1481.66 1499.68 1499.85 1626.64 1695.04 1707.63 1740.38 1751.72 1866.93 1976.32 2017.33 2028.96 2124.85 2145.43 2153.86 2187.26 2211.80 2314.55 2358.57 2383.71 4449.84 4532.19 4601.18 4613.28 4619.24 4628.25 4643.99 4655.58 4661.25 Zero-point correction= 0.151617 (Hartree/Particle) Thermal correction to Energy= 0.159864 Thermal correction to Enthalpy= 0.160808 Thermal correction to Gibbs Free Energy= 0.118313 Sum of electronic and zero-point Energies= -385.075863 Sum of electronic and thermal Energies= -385.067616 Sum of electronic and thermal Enthalpies= -385.066672 Sum of electronic and thermal Free Energies= -385.109167 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.316 30.374 89.439 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.288 Rotational 0.889 2.981 28.926 Vibrational 98.539 24.412 20.226 Vibration 1 0.601 1.959 3.735 Vibration 2 0.605 1.947 3.398 Vibration 3 0.617 1.905 2.702 Vibration 4 0.624 1.883 2.468 Vibration 5 0.683 1.701 1.501 Vibration 6 0.732 1.562 1.139 Vibration 7 0.769 1.461 0.948 Vibration 8 0.784 1.424 0.887 Vibration 9 0.826 1.320 0.742 Vibration 10 0.980 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.380180D-54 -54.420011 -125.306706 Total V=0 0.208350D+16 15.318793 35.272824 Vib (Bot) 0.155190D-67 -67.809136 -156.136305 Vib (Bot) 1 0.237553D+01 0.375760 0.865220 Vib (Bot) 2 0.199273D+01 0.299449 0.689507 Vib (Bot) 3 0.137427D+01 0.138072 0.317921 Vib (Bot) 4 0.120735D+01 0.081833 0.188427 Vib (Bot) 5 0.671689D+00 -0.172832 -0.397960 Vib (Bot) 6 0.515829D+00 -0.287494 -0.661979 Vib (Bot) 7 0.439790D+00 -0.356755 -0.821458 Vib (Bot) 8 0.416126D+00 -0.380775 -0.876767 Vib (Bot) 9 0.360480D+00 -0.443119 -1.020319 Vib (Bot) 10 0.236131D+00 -0.626847 -1.443368 Vib (V=0) 0.850488D+02 1.929668 4.443225 Vib (V=0) 1 0.292758D+01 0.466508 1.074175 Vib (V=0) 2 0.255450D+01 0.407307 0.937858 Vib (V=0) 3 0.196240D+01 0.292788 0.674168 Vib (V=0) 4 0.180679D+01 0.256907 0.591550 Vib (V=0) 5 0.133736D+01 0.126247 0.290695 Vib (V=0) 6 0.121839D+01 0.085785 0.197528 Vib (V=0) 7 0.116589D+01 0.066659 0.153489 Vib (V=0) 8 0.115051D+01 0.060890 0.140204 Vib (V=0) 9 0.111640D+01 0.047819 0.110107 Vib (V=0) 10 0.105295D+01 0.022409 0.051599 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.523581D+08 7.718984 17.773617 Rotational 0.467887D+06 5.670141 13.055983 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008893 0.000007496 -0.000072244 2 8 -0.000015910 0.000006281 0.000060646 3 6 0.000007564 -0.000015084 -0.000005078 4 6 0.000004207 0.000017949 -0.000000838 5 6 -0.000002302 -0.000010348 -0.000003778 6 6 -0.000002268 0.000000964 0.000003336 7 6 0.000004868 -0.000003881 -0.000000660 8 6 -0.000003809 -0.000000655 -0.000003748 9 6 -0.000000572 -0.000008377 0.000004482 10 1 -0.000000009 0.000001982 -0.000001164 11 1 0.000000304 0.000005085 0.000001109 12 1 -0.000000812 -0.000002402 0.000000149 13 1 0.000000011 0.000002636 -0.000000665 14 1 0.000000145 0.000005259 0.000000637 15 1 0.000000276 0.000004462 0.000003594 16 1 0.000001549 0.000005707 0.000014042 17 1 0.000008586 -0.000007217 -0.000003388 18 1 0.000007066 -0.000009857 0.000003568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072244 RMS 0.000014217 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057650 RMS 0.000007616 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 --- 0.00107 0.01133 0.01303 0.01642 0.01648 Eigenvalues --- 0.02193 0.02279 0.02341 0.02426 0.02753 Eigenvalues --- 0.02806 0.02956 0.04940 0.08399 0.08679 Eigenvalues --- 0.11323 0.11732 0.12122 0.12601 0.12741 Eigenvalues --- 0.13022 0.14369 0.17775 0.18911 0.19434 Eigenvalues --- 0.19522 0.19634 0.19799 0.22220 0.23376 Eigenvalues --- 0.30269 0.33641 0.34982 0.35274 0.35517 Eigenvalues --- 0.35775 0.36320 0.36412 0.36667 0.36747 Eigenvalues --- 0.36838 0.37290 0.42296 0.43303 0.44886 Eigenvalues --- 0.47174 0.52193 0.64084 Angle between quadratic step and forces= 67.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032865 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76184 0.00006 0.00000 0.00029 0.00029 2.76213 R2 2.05989 0.00000 0.00000 -0.00001 -0.00001 2.05988 R3 2.06381 0.00001 0.00000 0.00002 0.00002 2.06382 R4 2.05989 0.00000 0.00000 -0.00000 -0.00000 2.05988 R5 2.42509 0.00001 0.00000 0.00000 0.00000 2.42509 R6 2.66288 -0.00000 0.00000 0.00001 0.00001 2.66289 R7 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R8 2.68586 -0.00000 0.00000 -0.00001 -0.00001 2.68584 R9 2.68811 0.00000 0.00000 0.00001 0.00001 2.68811 R10 2.61713 0.00000 0.00000 0.00001 0.00001 2.61714 R11 2.05355 0.00000 0.00000 0.00000 0.00000 2.05355 R12 2.64926 -0.00000 0.00000 -0.00001 -0.00001 2.64925 R13 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R14 2.65806 0.00000 0.00000 0.00001 0.00001 2.65807 R15 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R16 2.61140 -0.00000 0.00000 -0.00001 -0.00001 2.61140 R17 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R18 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 A1 1.85619 -0.00002 0.00000 -0.00012 -0.00012 1.85607 A2 1.92383 0.00000 0.00000 -0.00005 -0.00005 1.92378 A3 1.85619 -0.00001 0.00000 -0.00012 -0.00012 1.85607 A4 1.94539 0.00001 0.00000 0.00012 0.00012 1.94551 A5 1.93253 0.00002 0.00000 0.00018 0.00018 1.93271 A6 1.94554 -0.00000 0.00000 -0.00003 -0.00003 1.94551 A7 2.11499 -0.00001 0.00000 -0.00008 -0.00008 2.11492 A8 2.13114 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A9 2.05476 0.00000 0.00000 0.00004 0.00004 2.05479 A10 2.09729 -0.00000 0.00000 -0.00003 -0.00003 2.09726 A11 2.05278 0.00000 0.00000 0.00001 0.00001 2.05279 A12 2.13022 -0.00000 0.00000 -0.00001 -0.00001 2.13022 A13 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A14 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A15 2.09272 0.00000 0.00000 0.00001 0.00001 2.09273 A16 2.10184 -0.00000 0.00000 -0.00001 -0.00001 2.10184 A17 2.08512 0.00000 0.00000 0.00000 0.00000 2.08512 A18 2.10013 -0.00000 0.00000 -0.00001 -0.00001 2.10012 A19 2.09793 0.00000 0.00000 0.00001 0.00001 2.09794 A20 2.11853 0.00000 0.00000 0.00000 0.00000 2.11853 A21 2.08295 0.00000 0.00000 0.00001 0.00001 2.08296 A22 2.08171 -0.00000 0.00000 -0.00001 -0.00001 2.08170 A23 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A24 2.09297 -0.00000 0.00000 -0.00001 -0.00001 2.09296 A25 2.09775 0.00000 0.00000 0.00001 0.00001 2.09776 A26 2.08145 0.00000 0.00000 0.00000 0.00000 2.08146 A27 2.09002 -0.00000 0.00000 -0.00001 -0.00001 2.09001 A28 2.11171 0.00000 0.00000 0.00001 0.00001 2.11172 D1 -2.11191 0.00000 0.00000 0.00066 0.00066 -2.11125 D2 -0.00070 0.00000 0.00000 0.00070 0.00070 0.00000 D3 2.11069 -0.00000 0.00000 0.00057 0.00057 2.11126 D4 3.14151 0.00000 0.00000 0.00008 0.00008 -3.14159 D5 -0.00015 0.00001 0.00000 0.00015 0.00015 -0.00000 D6 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D7 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D8 0.00015 -0.00000 0.00000 -0.00015 -0.00015 -0.00000 D9 3.14149 0.00000 0.00000 0.00010 0.00010 -3.14159 D10 3.14133 0.00000 0.00000 0.00026 0.00026 -3.14159 D11 -0.00037 0.00001 0.00000 0.00037 0.00037 0.00000 D12 -0.00002 -0.00000 0.00000 0.00002 0.00002 0.00000 D13 3.14147 0.00000 0.00000 0.00013 0.00013 3.14159 D14 -3.14134 -0.00000 0.00000 -0.00025 -0.00025 3.14159 D15 0.00031 -0.00000 0.00000 -0.00031 -0.00031 -0.00000 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D17 -3.14154 -0.00000 0.00000 -0.00005 -0.00005 3.14159 D18 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D19 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D20 -3.14152 -0.00000 0.00000 -0.00007 -0.00007 -3.14159 D21 0.00006 -0.00000 0.00000 -0.00006 -0.00006 0.00000 D22 0.00011 -0.00000 0.00000 -0.00011 -0.00011 -0.00000 D23 -3.14152 -0.00000 0.00000 -0.00007 -0.00007 3.14159 D24 -3.14146 -0.00000 0.00000 -0.00013 -0.00013 3.14159 D25 0.00009 -0.00000 0.00000 -0.00009 -0.00009 0.00000 D26 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D27 3.14142 0.00000 0.00000 0.00017 0.00017 -3.14159 D28 3.14149 0.00000 0.00000 0.00010 0.00010 -3.14159 D29 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D30 0.00008 -0.00000 0.00000 -0.00008 -0.00008 0.00000 D31 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 3.14159 D32 -3.14148 -0.00000 0.00000 -0.00011 -0.00011 -3.14159 D33 0.00006 -0.00000 0.00000 -0.00006 -0.00006 -0.00000 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001756 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-1.869801D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 -DE/DX = 0.0001 ! ! R2 R(1,16) 1.09 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,18) 1.09 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2833 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4091 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0934 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4213 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4225 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3849 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4019 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0847 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4066 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0863 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3819 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0849 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,16) 106.3517 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.2271 -DE/DX = 0.0 ! ! A3 A(2,1,18) 106.3516 -DE/DX = 0.0 ! ! A4 A(16,1,17) 111.4627 -DE/DX = 0.0 ! ! A5 A(16,1,18) 110.7258 -DE/DX = 0.0 ! ! A6 A(17,1,18) 111.4714 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1801 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.1053 -DE/DX = 0.0 ! ! A9 A(2,3,15) 117.7288 -DE/DX = 0.0 ! ! A10 A(4,3,15) 120.1659 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.6156 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.0528 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.3315 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.6691 -DE/DX = 0.0 ! ! A15 A(4,5,14) 119.9041 -DE/DX = 0.0 ! ! A16 A(6,5,14) 120.4268 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4685 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.3287 -DE/DX = 0.0 ! ! A19 A(7,6,13) 120.2028 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.3827 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.3443 -DE/DX = 0.0 ! ! A22 A(8,7,12) 119.273 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.8896 -DE/DX = 0.0 ! ! A24 A(7,8,11) 119.9184 -DE/DX = 0.0 ! ! A25 A(9,8,11) 120.192 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.2586 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.7496 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.9918 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -121.0033 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -0.0401 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 120.9336 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -180.0047 -DE/DX = 0.0 ! ! D5 D(1,2,3,15) -0.0085 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0047 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) -0.0095 -DE/DX = 0.0 ! ! D8 D(15,3,4,5) 0.0085 -DE/DX = 0.0 ! ! D9 D(15,3,4,9) -180.0056 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) -180.0151 -DE/DX = 0.0 ! ! D11 D(3,4,5,14) -0.0212 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -0.0012 -DE/DX = 0.0 ! ! D13 D(9,4,5,14) 179.9927 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 180.0143 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0175 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) -0.0002 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 180.003 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.0019 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) 179.997 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) -179.9958 -DE/DX = 0.0 ! ! D21 D(14,5,6,13) 0.0032 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0065 -DE/DX = 0.0 ! ! D23 D(5,6,7,12) 180.0043 -DE/DX = 0.0 ! ! D24 D(13,6,7,8) 180.0076 -DE/DX = 0.0 ! ! D25 D(13,6,7,12) 0.0053 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) -0.008 -DE/DX = 0.0 ! ! D27 D(6,7,8,11) -180.0099 -DE/DX = 0.0 ! ! D28 D(12,7,8,9) -180.0057 -DE/DX = 0.0 ! ! D29 D(12,7,8,11) -0.0076 -DE/DX = 0.0 ! ! D30 D(7,8,9,4) 0.0047 -DE/DX = 0.0 ! ! D31 D(7,8,9,10) 180.0015 -DE/DX = 0.0 ! ! D32 D(11,8,9,4) -179.9934 -DE/DX = 0.0 ! ! D33 D(11,8,9,10) 0.0034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.125222D+01 0.318282D+01 0.106167D+02 x 0.191803D+00 0.487515D+00 0.162618D+01 y 0.437871D-01 0.111296D+00 0.371243D+00 z -0.123667D+01 -0.314329D+01 -0.104849D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.899190D+02 0.133246D+02 0.148256D+02 aniso 0.100329D+03 0.148672D+02 0.165420D+02 xx 0.882609D+02 0.130789D+02 0.145523D+02 yx 0.434075D+01 0.643232D+00 0.715693D+00 yy 0.349018D+02 0.517192D+01 0.575453D+01 zx 0.146358D+02 0.216881D+01 0.241312D+01 zy -0.117774D+01 -0.174522D+00 -0.194182D+00 zz 0.146594D+03 0.217230D+02 0.241701D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01233874 0.04459442 0.00003837 8 0.46570736 0.00417089 -2.71981390 6 2.71890581 -0.18733175 -3.59586493 6 3.22193609 -0.23007389 -6.21045140 6 5.78542603 -0.44814414 -6.98167816 6 6.37119225 -0.49852666 -9.53191874 6 4.42339026 -0.33346198 -11.32005035 6 1.87964085 -0.11689492 -10.57995911 6 1.26241881 -0.06389803 -8.04309871 1 -0.68806414 0.10212187 -7.43455708 1 0.40803200 0.00809899 -12.00195863 1 4.88714378 -0.37347887 -13.31931613 1 8.32076542 -0.66428558 -10.14308037 1 7.27194922 -0.57397593 -5.57047889 1 4.27047629 -0.31908948 -2.23773595 1 -1.25527279 -1.55006915 0.39415711 1 1.76427226 -0.10790353 1.03912447 1 -0.96608334 1.82719717 0.39478608 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.125222D+01 0.318282D+01 0.106167D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.125222D+01 0.318282D+01 0.106167D+02 Dipole polarizability, Alpha (dipole orientation). 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CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 17 minutes 24.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 27.8 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 25 16:33:17 2020.