Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514217/Gau-21052.inp" -scrdir="/scratch/webmo-13362/514217/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21053. 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 30-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #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; ------------------------------------- C5H9O(+1) protonated E-3-penten-2-one ------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.48507 B2 1.36747 B3 1.41778 B4 1.48845 B5 1.09336 B6 1.09766 B7 1.09766 B8 1.30451 B9 0.97681 B10 1.08636 B11 1.08927 B12 1.09031 B13 1.09934 B14 1.09934 A1 124.20573 A2 122.62847 A3 121.57221 A4 112.8982 A5 109.57463 A6 109.57463 A7 120.35445 A8 112.98966 A9 120.85464 A10 117.96505 A11 112.24214 A12 110.32378 A13 110.32378 D1 180. D2 180. D3 0. D4 121.68747 D5 -121.68747 D6 180. D7 0. D8 0. D9 180. D10 0. D11 121.67716 D12 -121.67716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4851 estimate D2E/DX2 ! ! R2 R(1,13) 1.0903 estimate D2E/DX2 ! ! R3 R(1,14) 1.0993 estimate D2E/DX2 ! ! R4 R(1,15) 1.0993 estimate D2E/DX2 ! ! R5 R(2,3) 1.3675 estimate D2E/DX2 ! ! R6 R(2,12) 1.0893 estimate D2E/DX2 ! ! R7 R(3,4) 1.4178 estimate D2E/DX2 ! ! R8 R(3,11) 1.0864 estimate D2E/DX2 ! ! R9 R(4,5) 1.4884 estimate D2E/DX2 ! ! R10 R(4,9) 1.3045 estimate D2E/DX2 ! ! R11 R(5,6) 1.0934 estimate D2E/DX2 ! ! R12 R(5,7) 1.0977 estimate D2E/DX2 ! ! R13 R(5,8) 1.0977 estimate D2E/DX2 ! ! R14 R(9,10) 0.9768 estimate D2E/DX2 ! ! A1 A(2,1,13) 112.2421 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.3238 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.3238 estimate D2E/DX2 ! ! A4 A(13,1,14) 108.9249 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.9249 estimate D2E/DX2 ! ! A6 A(14,1,15) 105.8867 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.2057 estimate D2E/DX2 ! ! A8 A(1,2,12) 117.965 estimate D2E/DX2 ! ! A9 A(3,2,12) 117.8292 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.6285 estimate D2E/DX2 ! ! A11 A(2,3,11) 120.8546 estimate D2E/DX2 ! ! A12 A(4,3,11) 116.5169 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.5722 estimate D2E/DX2 ! ! A14 A(3,4,9) 118.0733 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.3544 estimate D2E/DX2 ! ! A16 A(4,5,6) 112.8982 estimate D2E/DX2 ! ! A17 A(4,5,7) 109.5746 estimate D2E/DX2 ! ! A18 A(4,5,8) 109.5746 estimate D2E/DX2 ! ! A19 A(6,5,7) 108.9998 estimate D2E/DX2 ! ! A20 A(6,5,8) 108.9998 estimate D2E/DX2 ! ! A21 A(7,5,8) 106.5946 estimate D2E/DX2 ! ! A22 A(4,9,10) 112.9897 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(13,1,2,12) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 121.6772 estimate D2E/DX2 ! ! D4 D(14,1,2,12) -58.3228 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -121.6772 estimate D2E/DX2 ! ! D6 D(15,1,2,12) 58.3228 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,11) 0.0 estimate D2E/DX2 ! ! D9 D(12,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(12,2,3,11) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D13 D(11,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(11,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D16 D(3,4,5,7) 121.6875 estimate D2E/DX2 ! ! D17 D(3,4,5,8) -121.6875 estimate D2E/DX2 ! ! D18 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,7) -58.3125 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 58.3125 estimate D2E/DX2 ! ! D21 D(3,4,9,10) 180.0 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 0.0 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= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.485068 3 6 0 1.130931 0.000000 2.253813 4 6 0 1.091907 0.000000 3.671051 5 6 0 2.338107 0.000000 4.484973 6 1 0 3.245055 0.000000 3.874326 7 1 0 2.348939 0.880050 5.140917 8 1 0 2.348939 -0.880050 5.140917 9 8 0 -0.075585 0.000000 4.253042 10 1 0 -0.015843 0.000000 5.228023 11 1 0 2.115992 0.000000 1.795735 12 1 0 -0.962077 0.000000 1.995860 13 1 0 1.009187 0.000000 -0.412708 14 1 0 -0.541359 -0.877317 -0.381828 15 1 0 -0.541359 0.877317 -0.381828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485068 0.000000 3 C 2.521642 1.367470 0.000000 4 C 3.829997 2.443519 1.417775 0.000000 5 C 5.057838 3.803443 2.536799 1.488450 0.000000 6 H 5.053789 4.029756 2.663753 2.162722 1.093363 7 H 5.720230 4.433648 3.254750 2.124882 1.097665 8 H 5.720230 4.433648 3.254750 2.124882 1.097665 9 O 4.253713 2.769006 2.335079 1.304512 2.424810 10 H 5.228047 3.742989 3.187635 1.910830 2.468442 11 H 2.775263 2.138676 1.086361 2.136717 2.698395 12 H 2.215638 1.089266 2.108844 2.650493 4.133630 13 H 1.090315 2.149421 2.669299 4.084597 5.074771 14 H 1.099340 2.132617 3.242352 4.456801 5.722479 15 H 1.099340 2.132617 3.242352 4.456801 5.722479 6 7 8 9 10 6 H 0.000000 7 H 1.783750 0.000000 8 H 1.783750 1.760100 0.000000 9 O 3.342166 2.727843 2.727843 0.000000 10 H 3.530715 2.524731 2.524731 0.976810 0.000000 11 H 2.365444 3.466842 3.466842 3.292623 4.040461 12 H 4.607449 4.650666 4.650666 2.425023 3.367823 13 H 4.835056 5.780326 5.780326 4.790193 5.733108 14 H 5.763806 6.476332 6.233341 4.740110 5.702305 15 H 5.763806 6.233341 6.476332 4.740110 5.702305 11 12 13 14 15 11 H 0.000000 12 H 3.084568 0.000000 13 H 2.470270 3.112408 0.000000 14 H 3.545840 2.569064 1.781806 0.000000 15 H 3.545840 2.569064 1.781806 1.754634 0.000000 Stoichiometry C5H9O(1+) Framework group CS[SG(C5H5O),X(H4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297390 1.627249 -0.000000 2 6 0 -1.362673 0.473243 -0.000000 3 6 0 0.000000 0.587693 -0.000000 4 6 0 0.861700 -0.538167 0.000000 5 6 0 2.342379 -0.386271 0.000000 6 1 0 2.662796 0.659088 0.000000 7 1 0 2.763655 -0.889170 0.880050 8 1 0 2.763655 -0.889170 -0.880050 9 8 0 0.320785 -1.725248 0.000000 10 1 0 0.980873 -2.445277 0.000000 11 1 0 0.477144 1.563661 -0.000000 12 1 0 -1.788778 -0.529221 -0.000000 13 1 0 -1.772941 2.583146 -0.000000 14 1 0 -2.958392 1.583220 -0.877317 15 1 0 -2.958392 1.583220 0.877317 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7387361 1.8571497 1.5610974 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7596010981 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 108 RedAO= T EigKep= 2.10D-03 NBF= 80 28 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 80 28 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. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28559329. Requested convergence on RMS density matrix=1.00D-08 within 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) = -270.902205137 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.42952 -10.51682 -10.42724 -10.39154 -10.38634 Alpha occ. eigenvalues -- -10.35395 -1.31952 -1.02037 -0.96302 -0.90105 Alpha occ. eigenvalues -- -0.83523 -0.77819 -0.70144 -0.69951 -0.65978 Alpha occ. eigenvalues -- -0.62443 -0.59390 -0.58720 -0.58213 -0.58143 Alpha occ. eigenvalues -- -0.55967 -0.54113 -0.47208 Alpha virt. eigenvalues -- -0.28953 -0.13334 -0.13072 -0.05571 -0.04427 Alpha virt. eigenvalues -- -0.03381 -0.01409 -0.00516 0.01062 0.01559 Alpha virt. eigenvalues -- 0.01913 0.04621 0.08006 0.10729 0.17485 Alpha virt. eigenvalues -- 0.21317 0.30880 0.31821 0.34655 0.37647 Alpha virt. eigenvalues -- 0.37658 0.39534 0.39950 0.42171 0.47141 Alpha virt. eigenvalues -- 0.50098 0.51167 0.53811 0.56340 0.58033 Alpha virt. eigenvalues -- 0.58715 0.66135 0.67993 0.68932 0.70726 Alpha virt. eigenvalues -- 0.71338 0.74120 0.75389 0.75870 0.79055 Alpha virt. eigenvalues -- 0.79388 0.82705 0.91347 0.95685 1.02859 Alpha virt. eigenvalues -- 1.09557 1.11247 1.15420 1.21810 1.22728 Alpha virt. eigenvalues -- 1.25026 1.39125 1.39931 1.49636 1.55027 Alpha virt. eigenvalues -- 1.58667 1.64675 1.68003 1.69067 1.73437 Alpha virt. eigenvalues -- 1.76434 1.82507 1.93927 1.98604 2.00144 Alpha virt. eigenvalues -- 2.03184 2.06528 2.09075 2.16378 2.17151 Alpha virt. eigenvalues -- 2.18813 2.18879 2.34400 2.36204 2.51186 Alpha virt. eigenvalues -- 2.52641 2.60553 2.73817 2.89656 3.71872 Alpha virt. eigenvalues -- 3.91060 3.95825 4.07194 4.17062 4.32004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.120483 0.363913 -0.026191 0.004088 -0.000158 -0.000006 2 C 0.363913 4.863520 0.536946 -0.020502 0.007477 0.000053 3 C -0.026191 0.536946 4.979652 0.481532 -0.058557 -0.000400 4 C 0.004088 -0.020502 0.481532 4.498349 0.348200 -0.023259 5 C -0.000158 0.007477 -0.058557 0.348200 5.268298 0.366706 6 H -0.000006 0.000053 -0.000400 -0.023259 0.366706 0.444940 7 H 0.000002 -0.000220 0.000727 -0.023020 0.356611 -0.016968 8 H 0.000002 -0.000220 0.000727 -0.023020 0.356611 -0.016968 9 O 0.000263 -0.004593 -0.069827 0.382221 -0.062985 0.002601 10 H 0.000002 -0.000338 0.006979 -0.026668 -0.005014 0.000024 11 H -0.004888 -0.035039 0.374506 -0.036842 -0.004883 0.003332 12 H -0.036271 0.370088 -0.048897 -0.008746 0.000370 -0.000005 13 H 0.382295 -0.038909 -0.003860 0.000303 -0.000001 0.000002 14 H 0.361242 -0.021798 -0.000339 -0.000182 0.000002 0.000000 15 H 0.361242 -0.021798 -0.000339 -0.000182 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000002 0.000002 0.000263 0.000002 -0.004888 -0.036271 2 C -0.000220 -0.000220 -0.004593 -0.000338 -0.035039 0.370088 3 C 0.000727 0.000727 -0.069827 0.006979 0.374506 -0.048897 4 C -0.023020 -0.023020 0.382221 -0.026668 -0.036842 -0.008746 5 C 0.356611 0.356611 -0.062985 -0.005014 -0.004883 0.000370 6 H -0.016968 -0.016968 0.002601 0.000024 0.003332 -0.000005 7 H 0.457810 -0.020311 -0.001277 0.002109 0.000136 -0.000003 8 H -0.020311 0.457810 -0.001277 0.002109 0.000136 -0.000003 9 O -0.001277 -0.001277 7.997263 0.247805 0.002415 0.006489 10 H 0.002109 0.002109 0.247805 0.300247 -0.000127 -0.000227 11 H 0.000136 0.000136 0.002415 -0.000127 0.482771 0.003950 12 H -0.000003 -0.000003 0.006489 -0.000227 0.003950 0.482157 13 H 0.000000 0.000000 -0.000003 0.000000 0.004247 0.003378 14 H -0.000000 0.000000 0.000004 -0.000000 0.000057 -0.001029 15 H 0.000000 -0.000000 0.000004 -0.000000 0.000057 -0.001029 13 14 15 1 C 0.382295 0.361242 0.361242 2 C -0.038909 -0.021798 -0.021798 3 C -0.003860 -0.000339 -0.000339 4 C 0.000303 -0.000182 -0.000182 5 C -0.000001 0.000002 0.000002 6 H 0.000002 0.000000 0.000000 7 H 0.000000 -0.000000 0.000000 8 H 0.000000 0.000000 -0.000000 9 O -0.000003 0.000004 0.000004 10 H 0.000000 -0.000000 -0.000000 11 H 0.004247 0.000057 0.000057 12 H 0.003378 -0.001029 -0.001029 13 H 0.487238 -0.021708 -0.021708 14 H -0.021708 0.468794 -0.020430 15 H -0.021708 -0.020430 0.468794 Mulliken charges: 1 1 C -0.526019 2 C 0.001418 3 C -0.172659 4 C 0.447729 5 C -0.572678 6 H 0.239948 7 H 0.244405 8 H 0.244405 9 O -0.499102 10 H 0.473100 11 H 0.210172 12 H 0.229779 13 H 0.208726 14 H 0.235388 15 H 0.235388 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.153483 2 C 0.231197 3 C 0.037513 4 C 0.447729 5 C 0.156079 9 O -0.026002 Electronic spatial extent (au): = 766.0732 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6389 Y= -1.1918 Z= 0.0000 Tot= 2.0264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7082 YY= -21.8006 ZZ= -34.9072 XY= -9.8429 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0971 YY= 2.0047 ZZ= -11.1019 XY= -9.8429 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8379 YYY= -22.0912 ZZZ= 0.0000 XYY= 7.7102 XXY= 0.1621 XXZ= -0.0000 XZZ= 0.7633 YZZ= -3.6215 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -493.7039 YYYY= -228.4273 ZZZZ= -44.1892 XXXY= 82.0467 XXXZ= 0.0000 YYYX= 86.3551 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -115.9163 XXZZ= -96.2656 YYZZ= -58.9490 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 35.7669 N-N= 2.277596010981D+02 E-N=-1.075207934738D+03 KE= 2.682648675874D+02 Symmetry A' KE= 2.577756925517D+02 Symmetry A" KE= 1.048917503562D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002401221 0.000000000 0.004021454 2 6 -0.000243699 0.000000000 -0.004921549 3 6 0.000141819 0.000000000 0.000585241 4 6 0.005307702 0.000000000 -0.006468056 5 6 -0.001829941 -0.000000000 0.003118885 6 1 -0.002950211 0.000000000 0.000285885 7 1 0.000695505 0.001342873 0.000345555 8 1 0.000695505 -0.001342873 0.000345555 9 8 0.000149868 0.000000000 0.001978253 10 1 -0.000275874 -0.000000000 0.000815500 11 1 -0.001169832 -0.000000000 -0.000040121 12 1 -0.001088967 -0.000000000 -0.001343296 13 1 0.001208631 -0.000000000 -0.000812208 14 1 -0.001520864 0.000160273 0.001044452 15 1 -0.001520864 -0.000160273 0.001044452 ------------------------------------------------------------------- Cartesian Forces: Max 0.006468056 RMS 0.001893150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005298038 RMS 0.001525160 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00919 0.00963 0.01549 0.01585 0.01854 Eigenvalues --- 0.02200 0.02519 0.02955 0.07114 0.07155 Eigenvalues --- 0.07544 0.07633 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.25000 0.25000 Eigenvalues --- 0.33620 0.33755 0.33755 0.33942 0.33942 Eigenvalues --- 0.33996 0.34427 0.34776 0.34898 0.35237 Eigenvalues --- 0.42797 0.51466 0.52009 0.65956 RFO step: Lambda=-6.43079850D-04 EMin= 9.18733867D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01496583 RMS(Int)= 0.00014649 Iteration 2 RMS(Cart)= 0.00017517 RMS(Int)= 0.00005758 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005758 ClnCor: largest displacement from symmetrization is 2.56D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80637 -0.00530 0.00000 -0.01555 -0.01555 2.79082 R2 2.06040 0.00143 0.00000 0.00409 0.00409 2.06449 R3 2.07745 0.00026 0.00000 0.00076 0.00076 2.07821 R4 2.07745 0.00026 0.00000 0.00076 0.00076 2.07821 R5 2.58414 0.00118 0.00000 0.00228 0.00228 2.58643 R6 2.05841 0.00033 0.00000 0.00095 0.00095 2.05936 R7 2.67921 0.00037 0.00000 0.00087 0.00087 2.68008 R8 2.05293 -0.00104 0.00000 -0.00296 -0.00296 2.04997 R9 2.81276 -0.00060 0.00000 -0.00178 -0.00178 2.81099 R10 2.46517 0.00136 0.00000 0.00206 0.00206 2.46723 R11 2.06616 -0.00261 0.00000 -0.00756 -0.00756 2.05860 R12 2.07429 0.00129 0.00000 0.00379 0.00379 2.07808 R13 2.07429 0.00129 0.00000 0.00379 0.00379 2.07808 R14 1.84590 0.00080 0.00000 0.00153 0.00153 1.84743 A1 1.95899 0.00165 0.00000 0.01491 0.01493 1.97393 A2 1.92551 -0.00189 0.00000 -0.01403 -0.01415 1.91137 A3 1.92551 -0.00189 0.00000 -0.01403 -0.01415 1.91137 A4 1.90110 0.00097 0.00000 0.01037 0.01039 1.91149 A5 1.90110 0.00097 0.00000 0.01037 0.01039 1.91149 A6 1.84807 0.00017 0.00000 -0.00842 -0.00870 1.83937 A7 2.16780 0.00106 0.00000 0.00482 0.00482 2.17262 A8 2.05888 -0.00228 0.00000 -0.01328 -0.01328 2.04559 A9 2.05651 0.00121 0.00000 0.00846 0.00846 2.06497 A10 2.14027 0.00038 0.00000 0.00170 0.00170 2.14197 A11 2.10931 -0.00073 0.00000 -0.00424 -0.00424 2.10508 A12 2.03360 0.00036 0.00000 0.00253 0.00253 2.03614 A13 2.12184 0.00502 0.00000 0.02001 0.02001 2.14185 A14 2.06077 0.00020 0.00000 0.00082 0.00082 2.06158 A15 2.10058 -0.00522 0.00000 -0.02083 -0.02083 2.07976 A16 1.97045 -0.00265 0.00000 -0.01977 -0.01978 1.95066 A17 1.91244 0.00102 0.00000 0.00789 0.00783 1.92027 A18 1.91244 0.00102 0.00000 0.00789 0.00783 1.92027 A19 1.90241 0.00025 0.00000 -0.00154 -0.00155 1.90086 A20 1.90241 0.00025 0.00000 -0.00154 -0.00155 1.90086 A21 1.86043 0.00027 0.00000 0.00861 0.00850 1.86893 A22 1.97204 0.00060 0.00000 0.00374 0.00374 1.97578 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.12367 0.00103 0.00000 0.01358 0.01345 2.13712 D4 -1.01793 0.00103 0.00000 0.01358 0.01345 -1.00447 D5 -2.12367 -0.00103 0.00000 -0.01358 -0.01345 -2.13712 D6 1.01793 -0.00103 0.00000 -0.01358 -0.01345 1.00447 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 2.12385 -0.00075 0.00000 -0.00974 -0.00978 2.11406 D17 -2.12385 0.00075 0.00000 0.00974 0.00978 -2.11406 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -1.01775 -0.00075 0.00000 -0.00974 -0.00978 -1.02753 D20 1.01775 0.00075 0.00000 0.00974 0.00978 1.02753 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005298 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.040736 0.001800 NO RMS Displacement 0.014985 0.001200 NO Predicted change in Energy=-3.221057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001798 0.000000 -0.001276 2 6 0 0.008284 -0.000000 1.475546 3 6 0 1.139882 0.000000 2.245456 4 6 0 1.102651 0.000000 3.663202 5 6 0 2.332606 0.000000 4.499801 6 1 0 3.235599 0.000000 3.890444 7 1 0 2.343559 0.884444 5.153190 8 1 0 2.343559 -0.884444 5.153190 9 8 0 -0.064597 -0.000000 4.248118 10 1 0 -0.006415 -0.000000 5.224005 11 1 0 2.121776 0.000000 1.784298 12 1 0 -0.958743 -0.000000 1.977995 13 1 0 1.004812 0.000000 -0.434264 14 1 0 -0.555968 -0.874748 -0.366172 15 1 0 -0.555968 0.874748 -0.366172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476836 0.000000 3 C 2.518540 1.368678 0.000000 4 C 3.826262 2.446115 1.418235 0.000000 5 C 5.068764 3.814262 2.550423 1.487511 0.000000 6 H 5.059937 4.030794 2.664210 2.145019 1.089363 7 H 5.730149 4.445315 3.268944 2.131234 1.099672 8 H 5.730149 4.445315 3.268944 2.131234 1.099672 9 O 4.249914 2.773531 2.336970 1.305601 2.410379 10 H 5.225288 3.748489 3.191513 1.914715 2.448569 11 H 2.771748 2.135926 1.084797 2.137499 2.723675 12 H 2.200035 1.089768 2.115600 2.662568 4.146382 13 H 1.092481 2.154169 2.683123 4.098634 5.109603 14 H 1.099744 2.115535 3.234454 4.444328 5.725970 15 H 1.099744 2.115535 3.234454 4.444328 5.725970 6 7 8 9 10 6 H 0.000000 7 H 1.781152 0.000000 8 H 1.781152 1.768889 0.000000 9 O 3.319522 2.720407 2.720407 0.000000 10 H 3.505573 2.511899 2.511899 0.977620 0.000000 11 H 2.382531 3.490110 3.490110 3.294032 4.044847 12 H 4.609769 4.665759 4.665759 2.439868 3.382826 13 H 4.866160 5.813272 5.813272 4.802952 5.747921 14 H 5.767143 6.478068 6.234637 4.722108 5.684828 15 H 5.767143 6.234637 6.478068 4.722108 5.684828 11 12 13 14 15 11 H 0.000000 12 H 3.086603 0.000000 13 H 2.483874 3.110392 0.000000 14 H 3.544012 2.534271 1.790490 0.000000 15 H 3.544012 2.534271 1.790490 1.749497 0.000000 Stoichiometry C5H9O(1+) Framework group CS[SG(C5H5O),X(H4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297963 1.626321 0.000000 2 6 0 -1.363983 0.482325 0.000000 3 6 0 0.000000 0.595589 0.000000 4 6 0 0.862835 -0.529980 -0.000000 5 6 0 2.345227 -0.406692 -0.000000 6 1 0 2.663918 0.635012 -0.000000 7 1 0 2.764732 -0.907744 0.884444 8 1 0 2.764732 -0.907744 -0.884444 9 8 0 0.323340 -1.718904 -0.000000 10 1 0 0.982415 -2.440957 -0.000000 11 1 0 0.473246 1.571715 0.000000 12 1 0 -1.799699 -0.516547 0.000000 13 1 0 -1.790579 2.593831 0.000000 14 1 0 -2.961091 1.559148 -0.874748 15 1 0 -2.961091 1.559148 0.874748 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8456769 1.8503188 1.5596889 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7924007897 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 108 RedAO= T EigKep= 2.09D-03 NBF= 80 28 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 80 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/514217/Gau-21053.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000594 Ang= 0.07 deg. Initial guess 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") 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') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=28559329. Requested convergence on RMS density matrix=1.00D-08 within 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) = -270.902545408 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001467414 -0.000000000 0.000739247 2 6 0.000514898 -0.000000000 -0.000337580 3 6 -0.000543658 0.000000000 0.002006395 4 6 0.001530715 -0.000000000 -0.001636635 5 6 -0.000233787 0.000000000 0.001046707 6 1 0.000682647 -0.000000000 0.000039090 7 1 -0.000021147 -0.000007171 -0.000536047 8 1 -0.000021147 0.000007171 -0.000536047 9 8 -0.001784615 0.000000000 0.000383012 10 1 0.000225508 0.000000000 -0.000336304 11 1 0.000062887 0.000000000 -0.000179783 12 1 -0.000193187 -0.000000000 -0.000258573 13 1 -0.000459037 0.000000000 -0.000062073 14 1 -0.000613745 -0.000007494 -0.000165705 15 1 -0.000613745 0.000007494 -0.000165705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006395 RMS 0.000654457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585381 RMS 0.000425064 Search for a local minimum. Step number 2 out of a maximum of 68 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= -3.40D-04 DEPred=-3.22D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 5.0454D-01 1.9282D-01 Trust test= 1.06D+00 RLast= 6.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00919 0.00963 0.01547 0.01593 0.01854 Eigenvalues --- 0.02199 0.02519 0.02955 0.06733 0.07070 Eigenvalues --- 0.07246 0.07617 0.15259 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17054 0.21398 0.22029 0.24181 0.26331 Eigenvalues --- 0.33279 0.33651 0.33755 0.33854 0.33942 Eigenvalues --- 0.34125 0.34669 0.34895 0.35180 0.36008 Eigenvalues --- 0.44126 0.51463 0.52174 0.65848 RFO step: Lambda=-4.50160398D-05 EMin= 9.18733867D-03 Quartic linear search produced a step of 0.05824. Iteration 1 RMS(Cart)= 0.00684402 RMS(Int)= 0.00002440 Iteration 2 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000646 ClnCor: largest displacement from symmetrization is 2.88D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79082 -0.00034 -0.00091 -0.00126 -0.00217 2.78865 R2 2.06449 -0.00040 0.00024 -0.00116 -0.00092 2.06357 R3 2.07821 0.00037 0.00004 0.00118 0.00122 2.07943 R4 2.07821 0.00037 0.00004 0.00118 0.00122 2.07943 R5 2.58643 0.00006 0.00013 0.00014 0.00028 2.58670 R6 2.05936 0.00005 0.00006 0.00017 0.00022 2.05959 R7 2.68008 -0.00159 0.00005 -0.00391 -0.00386 2.67622 R8 2.04997 0.00013 -0.00017 0.00036 0.00019 2.05016 R9 2.81099 0.00034 -0.00010 0.00106 0.00096 2.81194 R10 2.46723 0.00141 0.00012 0.00229 0.00241 2.46964 R11 2.05860 0.00054 -0.00044 0.00158 0.00114 2.05974 R12 2.07808 -0.00032 0.00022 -0.00096 -0.00074 2.07734 R13 2.07808 -0.00032 0.00022 -0.00096 -0.00074 2.07734 R14 1.84743 -0.00032 0.00009 -0.00064 -0.00055 1.84689 A1 1.97393 0.00051 0.00087 0.00502 0.00589 1.97982 A2 1.91137 -0.00009 -0.00082 -0.00148 -0.00232 1.90905 A3 1.91137 -0.00009 -0.00082 -0.00148 -0.00232 1.90905 A4 1.91149 0.00002 0.00061 0.00160 0.00221 1.91369 A5 1.91149 0.00002 0.00061 0.00160 0.00221 1.91369 A6 1.83937 -0.00044 -0.00051 -0.00607 -0.00661 1.83276 A7 2.17262 0.00085 0.00028 0.00415 0.00443 2.17705 A8 2.04559 -0.00075 -0.00077 -0.00437 -0.00514 2.04045 A9 2.06497 -0.00010 0.00049 0.00022 0.00072 2.06569 A10 2.14197 -0.00027 0.00010 -0.00127 -0.00117 2.14081 A11 2.10508 -0.00001 -0.00025 -0.00033 -0.00057 2.10450 A12 2.03614 0.00027 0.00015 0.00159 0.00174 2.03788 A13 2.14185 0.00057 0.00117 0.00266 0.00383 2.14567 A14 2.06158 -0.00087 0.00005 -0.00367 -0.00362 2.05796 A15 2.07976 0.00030 -0.00121 0.00101 -0.00020 2.07955 A16 1.95066 0.00063 -0.00115 0.00355 0.00240 1.95307 A17 1.92027 -0.00034 0.00046 -0.00199 -0.00154 1.91874 A18 1.92027 -0.00034 0.00046 -0.00199 -0.00154 1.91874 A19 1.90086 -0.00021 -0.00009 -0.00177 -0.00186 1.89900 A20 1.90086 -0.00021 -0.00009 -0.00177 -0.00186 1.89900 A21 1.86893 0.00047 0.00050 0.00399 0.00448 1.87341 A22 1.97578 -0.00045 0.00022 -0.00295 -0.00273 1.97305 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.13712 0.00031 0.00078 0.00446 0.00523 2.14235 D4 -1.00447 0.00031 0.00078 0.00446 0.00523 -0.99924 D5 -2.13712 -0.00031 -0.00078 -0.00446 -0.00523 -2.14235 D6 1.00447 -0.00031 -0.00078 -0.00446 -0.00523 0.99924 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.11406 -0.00008 -0.00057 -0.00124 -0.00181 2.11225 D17 -2.11406 0.00008 0.00057 0.00124 0.00181 -2.11225 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02753 -0.00008 -0.00057 -0.00124 -0.00181 -1.02934 D20 1.02753 0.00008 0.00057 0.00124 0.00181 1.02934 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001585 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.019969 0.001800 NO RMS Displacement 0.006849 0.001200 NO Predicted change in Energy=-2.358091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001065 -0.000000 -0.000598 2 6 0 0.013944 -0.000000 1.475034 3 6 0 1.145591 0.000000 2.245133 4 6 0 1.106628 0.000000 3.660791 5 6 0 2.332729 0.000000 4.503921 6 1 0 3.240762 0.000000 3.901011 7 1 0 2.339790 0.885589 5.155148 8 1 0 2.339790 -0.885589 5.155148 9 8 0 -0.064608 -0.000000 4.240567 10 1 0 -0.008543 -0.000000 5.216288 11 1 0 2.127355 0.000000 1.783459 12 1 0 -0.953595 -0.000000 1.976756 13 1 0 0.999155 0.000000 -0.443623 14 1 0 -0.563614 -0.873054 -0.360837 15 1 0 -0.563614 0.873054 -0.360837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475689 0.000000 3 C 2.520565 1.368823 0.000000 4 C 3.824662 2.443663 1.416194 0.000000 5 C 5.072214 3.814567 2.551749 1.488017 0.000000 6 H 5.071311 4.037043 2.670520 2.147611 1.089966 7 H 5.730237 4.442642 3.267808 2.130272 1.099279 8 H 5.730237 4.442642 3.267808 2.130272 1.099279 9 O 4.241674 2.766648 2.333739 1.306879 2.411758 10 H 5.216895 3.741321 3.187442 1.913943 2.447248 11 H 2.775602 2.135798 1.084898 2.136880 2.728204 12 H 2.195747 1.089887 2.116272 2.660919 4.145659 13 H 1.091995 2.156824 2.692741 4.105821 5.124121 14 H 1.100389 2.113343 3.236461 4.441330 5.728603 15 H 1.100389 2.113343 3.236461 4.441330 5.728603 6 7 8 9 10 6 H 0.000000 7 H 1.780134 0.000000 8 H 1.780134 1.771178 0.000000 9 O 3.322765 2.720634 2.720634 0.000000 10 H 3.505416 2.510513 2.510513 0.977330 0.000000 11 H 2.392426 3.492518 3.492518 3.292731 4.043065 12 H 4.614693 4.661848 4.661848 2.432106 3.374565 13 H 4.888829 5.824759 5.824759 4.803460 5.748917 14 H 5.779173 6.476779 6.233458 4.710005 5.672270 15 H 5.779173 6.233458 6.476779 4.710005 5.672270 11 12 13 14 15 11 H 0.000000 12 H 3.087007 0.000000 13 H 2.496544 3.109898 0.000000 14 H 3.549865 2.525598 1.792016 0.000000 15 H 3.549865 2.525598 1.792016 1.746107 0.000000 Stoichiometry C5H9O(1+) Framework group CS[SG(C5H5O),X(H4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308513 1.609649 0.000000 2 6 0 -1.363429 0.476302 -0.000000 3 6 0 0.000000 0.597711 0.000000 4 6 0 0.866974 -0.522093 0.000000 5 6 0 2.349751 -0.397324 0.000000 6 1 0 2.670110 0.644499 0.000000 7 1 0 2.767901 -0.896620 0.885589 8 1 0 2.767901 -0.896620 -0.885589 9 8 0 0.328349 -1.712814 -0.000000 10 1 0 0.990042 -2.432075 -0.000000 11 1 0 0.466898 1.577001 0.000000 12 1 0 -1.793943 -0.524953 -0.000000 13 1 0 -1.817168 2.584858 0.000000 14 1 0 -2.973618 1.530477 -0.873054 15 1 0 -2.973618 1.530477 0.873054 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8608857 1.8511616 1.5607420 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8384501785 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 108 RedAO= T EigKep= 2.08D-03 NBF= 80 28 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 80 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/514217/Gau-21053.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.000000 0.000000 -0.002802 Ang= -0.32 deg. Initial guess 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=28559329. Requested convergence on RMS density matrix=1.00D-08 within 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) = -270.902571820 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000313451 -0.000000000 0.000141897 2 6 0.000096577 0.000000000 -0.000181257 3 6 0.000081996 -0.000000000 0.000476113 4 6 0.000468779 0.000000000 -0.000511294 5 6 -0.000146335 0.000000000 0.000238352 6 1 0.000191117 0.000000000 -0.000067201 7 1 -0.000034083 -0.000045886 -0.000127721 8 1 -0.000034083 0.000045886 -0.000127721 9 8 -0.000600737 -0.000000000 0.000529518 10 1 0.000013713 -0.000000000 -0.000043294 11 1 0.000049891 0.000000000 -0.000125028 12 1 0.000023561 0.000000000 -0.000023573 13 1 -0.000184082 0.000000000 0.000039052 14 1 -0.000119882 -0.000005905 -0.000108922 15 1 -0.000119882 0.000005905 -0.000108922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600737 RMS 0.000199115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741907 RMS 0.000133148 Search for a local minimum. Step number 3 out of a maximum of 68 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= -2.64D-05 DEPred=-2.36D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8363D-02 Trust test= 1.12D+00 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00919 0.00963 0.01544 0.01596 0.01854 Eigenvalues --- 0.02198 0.02519 0.02955 0.06181 0.07020 Eigenvalues --- 0.07244 0.07617 0.14883 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16189 Eigenvalues --- 0.16790 0.20641 0.22144 0.25140 0.27621 Eigenvalues --- 0.33022 0.33755 0.33833 0.33867 0.33942 Eigenvalues --- 0.34125 0.34673 0.34909 0.35174 0.35971 Eigenvalues --- 0.43756 0.51479 0.52164 0.63476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.63308436D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19406 -0.19406 Iteration 1 RMS(Cart)= 0.00109703 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000075 ClnCor: largest displacement from symmetrization is 3.95D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78865 0.00004 -0.00042 0.00021 -0.00021 2.78844 R2 2.06357 -0.00018 -0.00018 -0.00042 -0.00060 2.06297 R3 2.07943 0.00010 0.00024 0.00019 0.00042 2.07986 R4 2.07943 0.00010 0.00024 0.00019 0.00042 2.07986 R5 2.58670 0.00013 0.00005 0.00027 0.00033 2.58703 R6 2.05959 -0.00003 0.00004 -0.00012 -0.00008 2.05951 R7 2.67622 -0.00011 -0.00075 0.00025 -0.00050 2.67572 R8 2.05016 0.00010 0.00004 0.00025 0.00029 2.05045 R9 2.81194 -0.00007 0.00019 -0.00038 -0.00019 2.81175 R10 2.46964 0.00074 0.00047 0.00097 0.00144 2.47108 R11 2.05974 0.00020 0.00022 0.00039 0.00061 2.06035 R12 2.07734 -0.00011 -0.00014 -0.00022 -0.00037 2.07697 R13 2.07734 -0.00011 -0.00014 -0.00022 -0.00037 2.07697 R14 1.84689 -0.00004 -0.00011 0.00000 -0.00010 1.84678 A1 1.97982 0.00004 0.00114 -0.00006 0.00108 1.98089 A2 1.90905 0.00008 -0.00045 0.00058 0.00013 1.90918 A3 1.90905 0.00008 -0.00045 0.00058 0.00013 1.90918 A4 1.91369 -0.00003 0.00043 -0.00019 0.00023 1.91393 A5 1.91369 -0.00003 0.00043 -0.00019 0.00023 1.91393 A6 1.83276 -0.00015 -0.00128 -0.00076 -0.00205 1.83071 A7 2.17705 0.00020 0.00086 0.00052 0.00138 2.17843 A8 2.04045 -0.00011 -0.00100 -0.00008 -0.00108 2.03937 A9 2.06569 -0.00009 0.00014 -0.00043 -0.00030 2.06539 A10 2.14081 0.00009 -0.00023 0.00067 0.00044 2.14125 A11 2.10450 -0.00014 -0.00011 -0.00089 -0.00100 2.10350 A12 2.03788 0.00005 0.00034 0.00022 0.00056 2.03844 A13 2.14567 -0.00014 0.00074 -0.00086 -0.00012 2.14555 A14 2.05796 0.00030 -0.00070 0.00185 0.00115 2.05911 A15 2.07955 -0.00016 -0.00004 -0.00099 -0.00103 2.07853 A16 1.95307 0.00010 0.00047 0.00006 0.00053 1.95360 A17 1.91874 -0.00009 -0.00030 -0.00032 -0.00062 1.91812 A18 1.91874 -0.00009 -0.00030 -0.00032 -0.00062 1.91812 A19 1.89900 -0.00001 -0.00036 0.00016 -0.00020 1.89880 A20 1.89900 -0.00001 -0.00036 0.00016 -0.00020 1.89880 A21 1.87341 0.00010 0.00087 0.00027 0.00114 1.87455 A22 1.97305 -0.00003 -0.00053 0.00021 -0.00032 1.97273 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.14235 0.00005 0.00101 0.00014 0.00115 2.14350 D4 -0.99924 0.00005 0.00101 0.00014 0.00115 -0.99809 D5 -2.14235 -0.00005 -0.00101 -0.00014 -0.00115 -2.14350 D6 0.99924 -0.00005 -0.00101 -0.00014 -0.00115 0.99809 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.11225 -0.00001 -0.00035 0.00003 -0.00033 2.11192 D17 -2.11225 0.00001 0.00035 -0.00003 0.00033 -2.11192 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02934 -0.00001 -0.00035 0.00003 -0.00033 -1.02967 D20 1.02934 0.00001 0.00035 -0.00003 0.00033 1.02967 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.003678 0.001800 NO RMS Displacement 0.001097 0.001200 YES Predicted change in Energy=-1.816593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001307 -0.000000 -0.001034 2 6 0 0.015019 -0.000000 1.474480 3 6 0 1.146183 0.000000 2.245594 4 6 0 1.106701 0.000000 3.660975 5 6 0 2.332507 0.000000 4.504355 6 1 0 3.241281 0.000000 3.901975 7 1 0 2.338974 0.885803 5.154967 8 1 0 2.338974 -0.885803 5.154967 9 8 0 -0.064768 -0.000000 4.241997 10 1 0 -0.007636 -0.000000 5.217601 11 1 0 2.127999 0.000000 1.783672 12 1 0 -0.952743 -0.000000 1.975683 13 1 0 0.998378 0.000000 -0.445570 14 1 0 -0.564671 -0.872544 -0.361151 15 1 0 -0.564671 0.872544 -0.361151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475577 0.000000 3 C 2.521523 1.368996 0.000000 4 C 3.825206 2.443876 1.415931 0.000000 5 C 5.072772 3.814563 2.551345 1.487915 0.000000 6 H 5.072564 4.037512 2.670774 2.148142 1.090289 7 H 5.730067 4.442004 3.266779 2.129590 1.099083 8 H 5.730067 4.442004 3.266779 2.129590 1.099083 9 O 4.243545 2.768667 2.334958 1.307642 2.411589 10 H 5.218642 3.743189 3.188122 1.914375 2.446424 11 H 2.776327 2.135483 1.085050 2.137128 2.728358 12 H 2.194908 1.089847 2.116210 2.661112 4.145726 13 H 1.091679 2.157218 2.695220 4.107973 5.126563 14 H 1.100613 2.113508 3.237820 4.442107 5.729583 15 H 1.100613 2.113508 3.237820 4.442107 5.729583 6 7 8 9 10 6 H 0.000000 7 H 1.780110 0.000000 8 H 1.780110 1.771605 0.000000 9 O 3.323488 2.719584 2.719584 0.000000 10 H 3.505186 2.509013 2.509013 0.977275 0.000000 11 H 2.393033 3.492103 3.492103 3.294175 4.043860 12 H 4.615240 4.661319 4.661319 2.434066 3.376871 13 H 4.892010 5.826478 5.826478 4.806617 5.751831 14 H 5.781077 6.476920 6.233690 4.711710 5.673984 15 H 5.781077 6.233690 6.476920 4.711710 5.673984 11 12 13 14 15 11 H 0.000000 12 H 3.086719 0.000000 13 H 2.499112 3.109556 0.000000 14 H 3.551348 2.524426 1.792089 0.000000 15 H 3.551348 2.524426 1.792089 1.745088 0.000000 Stoichiometry C5H9O(1+) Framework group CS[SG(C5H5O),X(H4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310170 1.608340 0.000000 2 6 0 -1.363601 0.476378 0.000000 3 6 0 0.000000 0.597798 0.000000 4 6 0 0.867302 -0.521420 -0.000000 5 6 0 2.349907 -0.395831 -0.000000 6 1 0 2.670333 0.646310 -0.000000 7 1 0 2.767612 -0.894691 0.885803 8 1 0 2.767612 -0.894691 -0.885803 9 8 0 0.330250 -1.713687 -0.000000 10 1 0 0.993275 -2.431645 -0.000000 11 1 0 0.465988 1.577690 0.000000 12 1 0 -1.793808 -0.524965 0.000000 13 1 0 -1.821359 2.584469 0.000000 14 1 0 -2.976139 1.527713 -0.872544 15 1 0 -2.976139 1.527713 0.872544 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8589746 1.8503437 1.5600914 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8061668808 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 108 RedAO= T EigKep= 2.08D-03 NBF= 80 28 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 80 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/514217/Gau-21053.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000367 Ang= -0.04 deg. Initial guess 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=28559329. Requested convergence on RMS density matrix=1.00D-08 within 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) = -270.902573447 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000039329 0.000000000 0.000038046 2 6 -0.000029365 -0.000000000 -0.000051660 3 6 -0.000010981 0.000000000 0.000091228 4 6 -0.000009162 0.000000000 -0.000037380 5 6 0.000056574 0.000000000 -0.000043341 6 1 -0.000008570 0.000000000 0.000014504 7 1 0.000001308 -0.000004519 0.000015799 8 1 0.000001308 0.000004519 0.000015799 9 8 -0.000056997 -0.000000000 -0.000077962 10 1 0.000039930 -0.000000000 -0.000013852 11 1 0.000006020 0.000000000 0.000014707 12 1 -0.000002418 -0.000000000 0.000042193 13 1 0.000013986 -0.000000000 0.000000076 14 1 0.000018848 0.000001119 -0.000004078 15 1 0.000018848 -0.000001119 -0.000004078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091228 RMS 0.000028460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126892 RMS 0.000028027 Search for a local minimum. Step number 4 out of a maximum of 68 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 DE= -1.63D-06 DEPred=-1.82D-06 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 4.98D-03 DXNew= 5.0454D-01 1.4934D-02 Trust test= 8.96D-01 RLast= 4.98D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00919 0.00963 0.01545 0.01596 0.01854 Eigenvalues --- 0.02198 0.02519 0.02955 0.06372 0.07008 Eigenvalues --- 0.07245 0.07611 0.14968 0.15841 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16379 Eigenvalues --- 0.16580 0.20752 0.22193 0.24841 0.28902 Eigenvalues --- 0.32614 0.33755 0.33840 0.33942 0.34118 Eigenvalues --- 0.34154 0.34683 0.34955 0.35191 0.36031 Eigenvalues --- 0.43078 0.51539 0.52188 0.63977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.53038424D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88000 0.12674 -0.00674 Iteration 1 RMS(Cart)= 0.00020652 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.13D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78844 -0.00003 0.00001 -0.00008 -0.00007 2.78837 R2 2.06297 0.00001 0.00007 -0.00003 0.00003 2.06301 R3 2.07986 -0.00001 -0.00004 0.00001 -0.00003 2.07983 R4 2.07986 -0.00001 -0.00004 0.00001 -0.00003 2.07983 R5 2.58703 0.00000 -0.00004 0.00005 0.00001 2.58704 R6 2.05951 0.00002 0.00001 0.00004 0.00005 2.05956 R7 2.67572 -0.00013 0.00003 -0.00027 -0.00023 2.67549 R8 2.05045 -0.00000 -0.00003 0.00003 0.00000 2.05045 R9 2.81175 0.00004 0.00003 0.00007 0.00010 2.81185 R10 2.47108 -0.00003 -0.00016 0.00013 -0.00002 2.47106 R11 2.06035 -0.00002 -0.00007 0.00002 -0.00004 2.06031 R12 2.07697 0.00001 0.00004 -0.00002 0.00002 2.07698 R13 2.07697 0.00001 0.00004 -0.00002 0.00002 2.07698 R14 1.84678 -0.00001 0.00001 -0.00002 -0.00002 1.84677 A1 1.98089 -0.00002 -0.00009 -0.00009 -0.00018 1.98071 A2 1.90918 0.00001 -0.00003 0.00015 0.00012 1.90930 A3 1.90918 0.00001 -0.00003 0.00015 0.00012 1.90930 A4 1.91393 -0.00001 -0.00001 -0.00007 -0.00009 1.91384 A5 1.91393 -0.00001 -0.00001 -0.00007 -0.00009 1.91384 A6 1.83071 0.00000 0.00020 -0.00006 0.00014 1.83085 A7 2.17843 -0.00003 -0.00014 0.00000 -0.00013 2.17829 A8 2.03937 0.00005 0.00010 0.00020 0.00029 2.03966 A9 2.06539 -0.00002 0.00004 -0.00020 -0.00016 2.06523 A10 2.14125 -0.00003 -0.00006 -0.00004 -0.00010 2.14114 A11 2.10350 0.00003 0.00012 0.00002 0.00014 2.10364 A12 2.03844 -0.00000 -0.00006 0.00002 -0.00003 2.03841 A13 2.14555 0.00001 0.00004 -0.00005 -0.00001 2.14554 A14 2.05911 -0.00008 -0.00016 -0.00004 -0.00021 2.05890 A15 2.07853 0.00007 0.00012 0.00009 0.00021 2.07874 A16 1.95360 0.00001 -0.00005 0.00011 0.00006 1.95366 A17 1.91812 0.00001 0.00006 -0.00003 0.00003 1.91815 A18 1.91812 0.00001 0.00006 -0.00003 0.00003 1.91815 A19 1.89880 -0.00000 0.00001 0.00001 0.00002 1.89882 A20 1.89880 -0.00000 0.00001 0.00001 0.00002 1.89882 A21 1.87455 -0.00002 -0.00011 -0.00007 -0.00018 1.87437 A22 1.97273 -0.00007 0.00002 -0.00041 -0.00039 1.97233 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.14350 -0.00001 -0.00010 -0.00005 -0.00015 2.14335 D4 -0.99809 -0.00001 -0.00010 -0.00005 -0.00015 -0.99824 D5 -2.14350 0.00001 0.00010 0.00005 0.00015 -2.14335 D6 0.99809 0.00001 0.00010 0.00005 0.00015 0.99824 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.11192 0.00001 0.00003 0.00006 0.00009 2.11201 D17 -2.11192 -0.00001 -0.00003 -0.00006 -0.00009 -2.11201 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02967 0.00001 0.00003 0.00006 0.00009 -1.02958 D20 1.02967 -0.00001 -0.00003 -0.00006 -0.00009 1.02958 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000739 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-7.650876D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4756 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1006 -DE/DX = 0.0 ! ! R5 R(2,3) 1.369 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4159 -DE/DX = -0.0001 ! ! R8 R(3,11) 1.0851 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4879 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3076 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0991 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0991 -DE/DX = 0.0 ! ! R14 R(9,10) 0.9773 -DE/DX = 0.0 ! ! A1 A(2,1,13) 113.4969 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.3879 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.3879 -DE/DX = 0.0 ! ! A4 A(13,1,14) 109.66 -DE/DX = 0.0 ! ! A5 A(13,1,15) 109.66 -DE/DX = 0.0 ! ! A6 A(14,1,15) 104.8921 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.8146 -DE/DX = 0.0 ! ! A8 A(1,2,12) 116.8472 -DE/DX = 0.0001 ! ! A9 A(3,2,12) 118.3382 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.6844 -DE/DX = 0.0 ! ! A11 A(2,3,11) 120.5219 -DE/DX = 0.0 ! ! A12 A(4,3,11) 116.7938 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.9309 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.9783 -DE/DX = -0.0001 ! ! A15 A(5,4,9) 119.0908 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 111.9329 -DE/DX = 0.0 ! ! A17 A(4,5,7) 109.9001 -DE/DX = 0.0 ! ! A18 A(4,5,8) 109.9001 -DE/DX = 0.0 ! ! A19 A(6,5,7) 108.793 -DE/DX = 0.0 ! ! A20 A(6,5,8) 108.793 -DE/DX = 0.0 ! ! A21 A(7,5,8) 107.4036 -DE/DX = 0.0 ! ! A22 A(4,9,10) 113.0289 -DE/DX = -0.0001 ! ! D1 D(13,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 122.8135 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) -57.1865 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -122.8135 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) 57.1865 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) 0.0 -DE/DX = 0.0 ! ! D9 D(12,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(12,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(11,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(11,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,7) 121.0044 -DE/DX = 0.0 ! ! D17 D(3,4,5,8) -121.0044 -DE/DX = 0.0 ! ! D18 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,7) -58.9956 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 58.9956 -DE/DX = 0.0 ! ! D21 D(3,4,9,10) 180.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001307 -0.000000 -0.001034 2 6 0 0.015019 -0.000000 1.474480 3 6 0 1.146183 0.000000 2.245594 4 6 0 1.106701 0.000000 3.660975 5 6 0 2.332507 0.000000 4.504355 6 1 0 3.241281 0.000000 3.901975 7 1 0 2.338974 0.885803 5.154967 8 1 0 2.338974 -0.885803 5.154967 9 8 0 -0.064768 -0.000000 4.241997 10 1 0 -0.007636 -0.000000 5.217601 11 1 0 2.127999 0.000000 1.783672 12 1 0 -0.952743 -0.000000 1.975683 13 1 0 0.998378 0.000000 -0.445570 14 1 0 -0.564671 -0.872544 -0.361151 15 1 0 -0.564671 0.872544 -0.361151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475577 0.000000 3 C 2.521523 1.368996 0.000000 4 C 3.825206 2.443876 1.415931 0.000000 5 C 5.072772 3.814563 2.551345 1.487915 0.000000 6 H 5.072564 4.037512 2.670774 2.148142 1.090289 7 H 5.730067 4.442004 3.266779 2.129590 1.099083 8 H 5.730067 4.442004 3.266779 2.129590 1.099083 9 O 4.243545 2.768667 2.334958 1.307642 2.411589 10 H 5.218642 3.743189 3.188122 1.914375 2.446424 11 H 2.776327 2.135483 1.085050 2.137128 2.728358 12 H 2.194908 1.089847 2.116210 2.661112 4.145726 13 H 1.091679 2.157218 2.695220 4.107973 5.126563 14 H 1.100613 2.113508 3.237820 4.442107 5.729583 15 H 1.100613 2.113508 3.237820 4.442107 5.729583 6 7 8 9 10 6 H 0.000000 7 H 1.780110 0.000000 8 H 1.780110 1.771605 0.000000 9 O 3.323488 2.719584 2.719584 0.000000 10 H 3.505186 2.509013 2.509013 0.977275 0.000000 11 H 2.393033 3.492103 3.492103 3.294175 4.043860 12 H 4.615240 4.661319 4.661319 2.434066 3.376871 13 H 4.892010 5.826478 5.826478 4.806617 5.751831 14 H 5.781077 6.476920 6.233690 4.711710 5.673984 15 H 5.781077 6.233690 6.476920 4.711710 5.673984 11 12 13 14 15 11 H 0.000000 12 H 3.086719 0.000000 13 H 2.499112 3.109556 0.000000 14 H 3.551348 2.524426 1.792089 0.000000 15 H 3.551348 2.524426 1.792089 1.745088 0.000000 Stoichiometry C5H9O(1+) Framework group CS[SG(C5H5O),X(H4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310170 1.608340 -0.000000 2 6 0 -1.363601 0.476378 -0.000000 3 6 0 0.000000 0.597798 -0.000000 4 6 0 0.867302 -0.521420 0.000000 5 6 0 2.349907 -0.395831 0.000000 6 1 0 2.670333 0.646310 0.000000 7 1 0 2.767612 -0.894691 0.885803 8 1 0 2.767612 -0.894691 -0.885803 9 8 0 0.330250 -1.713687 0.000000 10 1 0 0.993275 -2.431645 0.000000 11 1 0 0.465988 1.577690 -0.000000 12 1 0 -1.793808 -0.524965 -0.000000 13 1 0 -1.821359 2.584469 -0.000000 14 1 0 -2.976139 1.527713 -0.872544 15 1 0 -2.976139 1.527713 0.872544 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8589746 1.8503437 1.5600914 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.42705 -10.51595 -10.42775 -10.39185 -10.38564 Alpha occ. eigenvalues -- -10.35494 -1.31648 -1.02027 -0.96363 -0.90247 Alpha occ. eigenvalues -- -0.83411 -0.77744 -0.70025 -0.69987 -0.65861 Alpha occ. eigenvalues -- -0.62496 -0.59583 -0.58769 -0.58174 -0.57870 Alpha occ. eigenvalues -- -0.56096 -0.54254 -0.47156 Alpha virt. eigenvalues -- -0.28942 -0.13337 -0.12951 -0.05531 -0.04510 Alpha virt. eigenvalues -- -0.03542 -0.01258 -0.00409 0.01122 0.01606 Alpha virt. eigenvalues -- 0.01691 0.04513 0.07894 0.10779 0.17549 Alpha virt. eigenvalues -- 0.21281 0.30751 0.31906 0.34764 0.37621 Alpha virt. eigenvalues -- 0.37633 0.39658 0.39901 0.42238 0.46687 Alpha virt. eigenvalues -- 0.50005 0.51160 0.54200 0.56305 0.58311 Alpha virt. eigenvalues -- 0.58902 0.66205 0.67970 0.68996 0.70728 Alpha virt. eigenvalues -- 0.71035 0.74496 0.75504 0.75930 0.79084 Alpha virt. eigenvalues -- 0.79183 0.82730 0.91074 0.95506 1.02903 Alpha virt. eigenvalues -- 1.09509 1.11658 1.15533 1.21966 1.22549 Alpha virt. eigenvalues -- 1.25323 1.39026 1.39956 1.49878 1.54953 Alpha virt. eigenvalues -- 1.58731 1.65344 1.67713 1.68728 1.73939 Alpha virt. eigenvalues -- 1.76217 1.83000 1.93571 1.98197 2.01018 Alpha virt. eigenvalues -- 2.02551 2.07116 2.08948 2.16166 2.17419 Alpha virt. eigenvalues -- 2.18951 2.19279 2.33924 2.35945 2.51082 Alpha virt. eigenvalues -- 2.53258 2.60421 2.73934 2.89939 3.71736 Alpha virt. eigenvalues -- 3.90905 3.95559 4.07231 4.16983 4.31948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122006 0.365481 -0.026180 0.003922 -0.000151 -0.000006 2 C 0.365481 4.862057 0.534475 -0.019067 0.007394 0.000015 3 C -0.026180 0.534475 4.979747 0.485150 -0.058177 -0.000360 4 C 0.003922 -0.019067 0.485150 4.492868 0.350010 -0.023940 5 C -0.000151 0.007394 -0.058177 0.350010 5.268096 0.365748 6 H -0.000006 0.000015 -0.000360 -0.023940 0.365748 0.448335 7 H 0.000002 -0.000210 0.000714 -0.022562 0.357226 -0.017138 8 H 0.000002 -0.000210 0.000714 -0.022562 0.357226 -0.017138 9 O 0.000283 -0.004467 -0.069938 0.380191 -0.064813 0.002822 10 H 0.000002 -0.000338 0.006957 -0.026789 -0.004811 0.000040 11 H -0.004780 -0.035610 0.374429 -0.036068 -0.004779 0.003339 12 H -0.037614 0.369995 -0.048056 -0.008457 0.000355 -0.000005 13 H 0.382347 -0.037622 -0.003962 0.000270 -0.000001 0.000001 14 H 0.360384 -0.022859 -0.000296 -0.000183 0.000002 0.000000 15 H 0.360384 -0.022859 -0.000296 -0.000183 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000002 0.000002 0.000283 0.000002 -0.004780 -0.037614 2 C -0.000210 -0.000210 -0.004467 -0.000338 -0.035610 0.369995 3 C 0.000714 0.000714 -0.069938 0.006957 0.374429 -0.048056 4 C -0.022562 -0.022562 0.380191 -0.026789 -0.036068 -0.008457 5 C 0.357226 0.357226 -0.064813 -0.004811 -0.004779 0.000355 6 H -0.017138 -0.017138 0.002822 0.000040 0.003339 -0.000005 7 H 0.456274 -0.019749 -0.001469 0.002088 0.000119 -0.000003 8 H -0.019749 0.456274 -0.001469 0.002088 0.000119 -0.000003 9 O -0.001469 -0.001469 8.002746 0.247917 0.002421 0.006486 10 H 0.002088 0.002088 0.247917 0.300502 -0.000127 -0.000227 11 H 0.000119 0.000119 0.002421 -0.000127 0.482249 0.003917 12 H -0.000003 -0.000003 0.006486 -0.000227 0.003917 0.482329 13 H 0.000000 0.000000 -0.000002 0.000000 0.004055 0.003417 14 H -0.000000 0.000000 0.000004 -0.000000 0.000050 -0.001191 15 H 0.000000 -0.000000 0.000004 -0.000000 0.000050 -0.001191 13 14 15 1 C 0.382347 0.360384 0.360384 2 C -0.037622 -0.022859 -0.022859 3 C -0.003962 -0.000296 -0.000296 4 C 0.000270 -0.000183 -0.000183 5 C -0.000001 0.000002 0.000002 6 H 0.000001 0.000000 0.000000 7 H 0.000000 -0.000000 0.000000 8 H 0.000000 0.000000 -0.000000 9 O -0.000002 0.000004 0.000004 10 H 0.000000 -0.000000 -0.000000 11 H 0.004055 0.000050 0.000050 12 H 0.003417 -0.001191 -0.001191 13 H 0.482306 -0.020790 -0.020790 14 H -0.020790 0.470288 -0.021306 15 H -0.020790 -0.021306 0.470288 Mulliken charges: 1 1 C -0.526082 2 C 0.003824 3 C -0.174921 4 C 0.447399 5 C -0.573329 6 H 0.238287 7 H 0.244709 8 H 0.244709 9 O -0.500717 10 H 0.472698 11 H 0.210615 12 H 0.230246 13 H 0.210771 14 H 0.235896 15 H 0.235896 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.156482 2 C 0.234070 3 C 0.035693 4 C 0.447399 5 C 0.154375 9 O -0.028019 Electronic spatial extent (au): = 766.6217 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5447 Y= -1.1257 Z= -0.0000 Tot= 1.9113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4000 YY= -22.0288 ZZ= -34.8956 XY= -9.8491 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3748 YY= 1.7460 ZZ= -11.1208 XY= -9.8491 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9124 YYY= -21.3999 ZZZ= -0.0000 XYY= 7.7761 XXY= -0.1369 XXZ= 0.0000 XZZ= 0.8798 YZZ= -3.7059 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.8488 YYYY= -225.1765 ZZZZ= -44.1892 XXXY= 81.9447 XXXZ= -0.0000 YYYX= 86.7716 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -116.9400 XXZZ= -96.9444 YYZZ= -58.5003 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 36.0061 N-N= 2.278061668808D+02 E-N=-1.075317001819D+03 KE= 2.682703894664D+02 Symmetry A' KE= 2.577844509652D+02 Symmetry A" KE= 1.048593850120D+01 B after Tr= -0.017386 -0.000000 0.006971 Rot= 1.000000 0.000000 -0.000601 0.000000 Ang= -0.07 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 O,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,3,B10,2,A9,1,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.47557743 B2=1.36899639 B3=1.415931 B4=1.48791498 B5=1.09028903 B6=1.09908335 B7=1.09908335 B8=1.30764186 B9=0.97727485 B10=1.08505002 B11=1.08984679 B12=1.09167907 B13=1.10061335 B14=1.10061335 A1=124.8146276 A2=122.6843506 A3=122.93089896 A4=111.93288357 A5=109.90011375 A6=109.90011375 A7=119.09084016 A8=113.02893163 A9=120.52185175 A10=116.84720409 A11=113.49690649 A12=109.38786312 A13=109.38786312 D1=180. D2=180. D3=0. D4=121.00436914 D5=-121.00436914 D6=180. D7=0. D8=0. D9=180. D10=0. D11=122.81352366 D12=-122.81352366 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C5H9O1(1+)\BESSELMAN\30-Aug- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H9O(+1) proton ated E-3-penten-2-one\\1,1\C,0.0013072582,0.,-0.0010335889\C,0.0150185 113,0.,1.4744801322\C,1.1461834398,0.,2.2455942808\C,1.1067009519,0.,3 .6609746948\C,2.3325073426,0.,4.5043546134\H,3.2412809422,0.,3.9019753 991\H,2.3389741468,0.8858026224,5.1549667059\H,2.3389741468,-0.8858026 224,5.1549667059\O,-0.0647681538,0.,4.2419973788\H,-0.0076360278,0.,5. 2176008047\H,2.1279988866,0.,1.7836722266\H,-0.9527426517,0.,1.9756830 475\H,0.9983784138,0.,-0.4455696534\H,-0.5646713302,-0.8725442048,-0.3 611510541\H,-0.5646713302,0.8725442048,-0.3611510541\\Version=ES64L-G1 6RevC.01\State=1-A'\HF=-270.9025734\RMSD=5.512e-09\RMSF=2.846e-05\Dipo le=0.1888729,0.,0.727866\Quadrupole=-2.4939722,-8.2680326,10.7620048,0 .,4.2110051,0.\PG=CS [SG(C5H5O1),X(H4)]\\@ The archive entry for this job was punched. IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 3 minutes 39.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 30 09:42:54 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-13362/514217/Gau-21053.chk" ------------------------------------- C5H9O(+1) protonated E-3-penten-2-one ------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0013072582,0.,-0.0010335889 C,0,0.0150185113,0.,1.4744801322 C,0,1.1461834398,0.,2.2455942808 C,0,1.1067009519,0.,3.6609746948 C,0,2.3325073426,0.,4.5043546134 H,0,3.2412809422,0.,3.9019753991 H,0,2.3389741468,0.8858026224,5.1549667059 H,0,2.3389741468,-0.8858026224,5.1549667059 O,0,-0.0647681538,0.,4.2419973788 H,0,-0.0076360278,0.,5.2176008047 H,0,2.1279988866,0.,1.7836722266 H,0,-0.9527426517,0.,1.9756830475 H,0,0.9983784138,0.,-0.4455696534 H,0,-0.5646713302,-0.8725442048,-0.3611510541 H,0,-0.5646713302,0.8725442048,-0.3611510541 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4756 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1006 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.369 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0898 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4159 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0851 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4879 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3076 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0991 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0991 calculate D2E/DX2 analytically ! ! R14 R(9,10) 0.9773 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 113.4969 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 109.3879 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.3879 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 109.66 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 109.66 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 104.8921 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.8146 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 116.8472 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 118.3382 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.6844 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 120.5219 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 116.7938 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.9309 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 117.9783 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.0908 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9329 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 109.9001 calculate D2E/DX2 analytically ! ! A18 A(4,5,8) 109.9001 calculate D2E/DX2 analytically ! ! A19 A(6,5,7) 108.793 calculate D2E/DX2 analytically ! ! A20 A(6,5,8) 108.793 calculate D2E/DX2 analytically ! ! A21 A(7,5,8) 107.4036 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 113.0289 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,12) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 122.8135 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,12) -57.1865 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -122.8135 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,12) 57.1865 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,11) 0.0 calculate D2E/DX2 analytically ! ! D9 D(12,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(12,2,3,11) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(11,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(11,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,7) 121.0044 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,8) -121.0044 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,7) -58.9956 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 58.9956 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 0.0 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 0.001307 -0.000000 -0.001034 2 6 0 0.015019 -0.000000 1.474480 3 6 0 1.146183 0.000000 2.245594 4 6 0 1.106701 0.000000 3.660975 5 6 0 2.332507 0.000000 4.504355 6 1 0 3.241281 0.000000 3.901975 7 1 0 2.338974 0.885803 5.154967 8 1 0 2.338974 -0.885803 5.154967 9 8 0 -0.064768 -0.000000 4.241997 10 1 0 -0.007636 -0.000000 5.217601 11 1 0 2.127999 0.000000 1.783672 12 1 0 -0.952743 -0.000000 1.975683 13 1 0 0.998378 0.000000 -0.445570 14 1 0 -0.564671 -0.872544 -0.361151 15 1 0 -0.564671 0.872544 -0.361151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475577 0.000000 3 C 2.521523 1.368996 0.000000 4 C 3.825206 2.443876 1.415931 0.000000 5 C 5.072772 3.814563 2.551345 1.487915 0.000000 6 H 5.072564 4.037512 2.670774 2.148142 1.090289 7 H 5.730067 4.442004 3.266779 2.129590 1.099083 8 H 5.730067 4.442004 3.266779 2.129590 1.099083 9 O 4.243545 2.768667 2.334958 1.307642 2.411589 10 H 5.218642 3.743189 3.188122 1.914375 2.446424 11 H 2.776327 2.135483 1.085050 2.137128 2.728358 12 H 2.194908 1.089847 2.116210 2.661112 4.145726 13 H 1.091679 2.157218 2.695220 4.107973 5.126563 14 H 1.100613 2.113508 3.237820 4.442107 5.729583 15 H 1.100613 2.113508 3.237820 4.442107 5.729583 6 7 8 9 10 6 H 0.000000 7 H 1.780110 0.000000 8 H 1.780110 1.771605 0.000000 9 O 3.323488 2.719584 2.719584 0.000000 10 H 3.505186 2.509013 2.509013 0.977275 0.000000 11 H 2.393033 3.492103 3.492103 3.294175 4.043860 12 H 4.615240 4.661319 4.661319 2.434066 3.376871 13 H 4.892010 5.826478 5.826478 4.806617 5.751831 14 H 5.781077 6.476920 6.233690 4.711710 5.673984 15 H 5.781077 6.233690 6.476920 4.711710 5.673984 11 12 13 14 15 11 H 0.000000 12 H 3.086719 0.000000 13 H 2.499112 3.109556 0.000000 14 H 3.551348 2.524426 1.792089 0.000000 15 H 3.551348 2.524426 1.792089 1.745088 0.000000 Stoichiometry C5H9O(1+) Framework group CS[SG(C5H5O),X(H4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310170 1.608340 -0.000000 2 6 0 -1.363601 0.476378 -0.000000 3 6 0 0.000000 0.597798 0.000000 4 6 0 0.867302 -0.521420 0.000000 5 6 0 2.349907 -0.395831 0.000000 6 1 0 2.670333 0.646310 0.000000 7 1 0 2.767612 -0.894691 0.885803 8 1 0 2.767612 -0.894691 -0.885803 9 8 0 0.330250 -1.713687 -0.000000 10 1 0 0.993275 -2.431645 -0.000000 11 1 0 0.465988 1.577690 0.000000 12 1 0 -1.793808 -0.524965 -0.000000 13 1 0 -1.821359 2.584469 0.000000 14 1 0 -2.976139 1.527713 -0.872544 15 1 0 -2.976139 1.527713 0.872544 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8589746 1.8503437 1.5600914 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8061668808 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 108 RedAO= T EigKep= 2.08D-03 NBF= 80 28 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 80 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/514217/Gau-21053.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=28559329. Requested convergence on RMS density matrix=1.00D-08 within 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) = -270.902573447 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 108 NOA= 23 NOB= 23 NVA= 85 NVB= 85 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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 symmetry-blocked form, NReq=28532832. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 4.65D-15 2.38D-09 XBig12= 1.14D+02 9.09D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.65D-15 2.38D-09 XBig12= 9.79D+00 6.68D-01. 42 vectors produced by pass 2 Test12= 4.65D-15 2.38D-09 XBig12= 6.54D-02 6.75D-02. 42 vectors produced by pass 3 Test12= 4.65D-15 2.38D-09 XBig12= 1.15D-04 1.98D-03. 42 vectors produced by pass 4 Test12= 4.65D-15 2.38D-09 XBig12= 7.54D-08 3.97D-05. 20 vectors produced by pass 5 Test12= 4.65D-15 2.38D-09 XBig12= 2.93D-11 8.46D-07. 3 vectors produced by pass 6 Test12= 4.65D-15 2.38D-09 XBig12= 1.19D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 233 with 42 vectors. Isotropic polarizability for W= 0.000000 60.80 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.42705 -10.51595 -10.42775 -10.39185 -10.38564 Alpha occ. eigenvalues -- -10.35494 -1.31648 -1.02027 -0.96363 -0.90247 Alpha occ. eigenvalues -- -0.83411 -0.77744 -0.70025 -0.69987 -0.65861 Alpha occ. eigenvalues -- -0.62496 -0.59583 -0.58769 -0.58174 -0.57870 Alpha occ. eigenvalues -- -0.56096 -0.54254 -0.47156 Alpha virt. eigenvalues -- -0.28942 -0.13337 -0.12951 -0.05531 -0.04510 Alpha virt. eigenvalues -- -0.03542 -0.01258 -0.00409 0.01122 0.01606 Alpha virt. eigenvalues -- 0.01691 0.04513 0.07894 0.10779 0.17549 Alpha virt. eigenvalues -- 0.21281 0.30751 0.31906 0.34764 0.37621 Alpha virt. eigenvalues -- 0.37633 0.39658 0.39901 0.42238 0.46687 Alpha virt. eigenvalues -- 0.50005 0.51160 0.54200 0.56305 0.58311 Alpha virt. eigenvalues -- 0.58902 0.66205 0.67970 0.68996 0.70728 Alpha virt. eigenvalues -- 0.71035 0.74496 0.75504 0.75929 0.79084 Alpha virt. eigenvalues -- 0.79183 0.82730 0.91074 0.95506 1.02903 Alpha virt. eigenvalues -- 1.09509 1.11658 1.15533 1.21966 1.22549 Alpha virt. eigenvalues -- 1.25323 1.39026 1.39956 1.49878 1.54953 Alpha virt. eigenvalues -- 1.58731 1.65344 1.67713 1.68728 1.73939 Alpha virt. eigenvalues -- 1.76217 1.83000 1.93571 1.98197 2.01018 Alpha virt. eigenvalues -- 2.02551 2.07116 2.08948 2.16166 2.17419 Alpha virt. eigenvalues -- 2.18951 2.19279 2.33924 2.35945 2.51082 Alpha virt. eigenvalues -- 2.53258 2.60421 2.73934 2.89939 3.71736 Alpha virt. eigenvalues -- 3.90905 3.95559 4.07231 4.16983 4.31948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122007 0.365481 -0.026180 0.003922 -0.000151 -0.000006 2 C 0.365481 4.862058 0.534474 -0.019067 0.007394 0.000015 3 C -0.026180 0.534474 4.979746 0.485150 -0.058177 -0.000360 4 C 0.003922 -0.019067 0.485150 4.492868 0.350010 -0.023940 5 C -0.000151 0.007394 -0.058177 0.350010 5.268096 0.365748 6 H -0.000006 0.000015 -0.000360 -0.023940 0.365748 0.448335 7 H 0.000002 -0.000210 0.000714 -0.022562 0.357226 -0.017138 8 H 0.000002 -0.000210 0.000714 -0.022562 0.357226 -0.017138 9 O 0.000283 -0.004467 -0.069938 0.380191 -0.064813 0.002822 10 H 0.000002 -0.000338 0.006957 -0.026789 -0.004811 0.000040 11 H -0.004780 -0.035610 0.374429 -0.036068 -0.004779 0.003339 12 H -0.037614 0.369995 -0.048056 -0.008457 0.000355 -0.000005 13 H 0.382347 -0.037622 -0.003962 0.000270 -0.000001 0.000001 14 H 0.360384 -0.022859 -0.000296 -0.000183 0.000002 0.000000 15 H 0.360384 -0.022859 -0.000296 -0.000183 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000002 0.000002 0.000283 0.000002 -0.004780 -0.037614 2 C -0.000210 -0.000210 -0.004467 -0.000338 -0.035610 0.369995 3 C 0.000714 0.000714 -0.069938 0.006957 0.374429 -0.048056 4 C -0.022562 -0.022562 0.380191 -0.026789 -0.036068 -0.008457 5 C 0.357226 0.357226 -0.064813 -0.004811 -0.004779 0.000355 6 H -0.017138 -0.017138 0.002822 0.000040 0.003339 -0.000005 7 H 0.456274 -0.019749 -0.001469 0.002088 0.000119 -0.000003 8 H -0.019749 0.456274 -0.001469 0.002088 0.000119 -0.000003 9 O -0.001469 -0.001469 8.002745 0.247917 0.002421 0.006486 10 H 0.002088 0.002088 0.247917 0.300502 -0.000127 -0.000227 11 H 0.000119 0.000119 0.002421 -0.000127 0.482249 0.003917 12 H -0.000003 -0.000003 0.006486 -0.000227 0.003917 0.482329 13 H 0.000000 0.000000 -0.000002 0.000000 0.004055 0.003417 14 H -0.000000 0.000000 0.000004 -0.000000 0.000050 -0.001191 15 H 0.000000 -0.000000 0.000004 -0.000000 0.000050 -0.001191 13 14 15 1 C 0.382347 0.360384 0.360384 2 C -0.037622 -0.022859 -0.022859 3 C -0.003962 -0.000296 -0.000296 4 C 0.000270 -0.000183 -0.000183 5 C -0.000001 0.000002 0.000002 6 H 0.000001 0.000000 0.000000 7 H 0.000000 -0.000000 0.000000 8 H 0.000000 0.000000 -0.000000 9 O -0.000002 0.000004 0.000004 10 H 0.000000 -0.000000 -0.000000 11 H 0.004055 0.000050 0.000050 12 H 0.003417 -0.001191 -0.001191 13 H 0.482306 -0.020790 -0.020790 14 H -0.020790 0.470288 -0.021306 15 H -0.020790 -0.021306 0.470288 Mulliken charges: 1 1 C -0.526082 2 C 0.003824 3 C -0.174921 4 C 0.447399 5 C -0.573329 6 H 0.238287 7 H 0.244709 8 H 0.244709 9 O -0.500717 10 H 0.472698 11 H 0.210615 12 H 0.230246 13 H 0.210771 14 H 0.235896 15 H 0.235896 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.156482 2 C 0.234069 3 C 0.035694 4 C 0.447399 5 C 0.154375 9 O -0.028019 APT charges: 1 1 C -0.245039 2 C 0.624529 3 C -0.714006 4 C 1.162969 5 C -0.204216 6 H 0.075627 7 H 0.089381 8 H 0.089381 9 O -0.658374 10 H 0.399531 11 H 0.083226 12 H 0.060080 13 H 0.039042 14 H 0.098934 15 H 0.098934 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008129 2 C 0.684610 3 C -0.630780 4 C 1.162969 5 C 0.050173 9 O -0.258842 Electronic spatial extent (au): = 766.6217 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5447 Y= -1.1257 Z= -0.0000 Tot= 1.9113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4000 YY= -22.0288 ZZ= -34.8956 XY= -9.8491 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3748 YY= 1.7460 ZZ= -11.1208 XY= -9.8491 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9124 YYY= -21.3999 ZZZ= -0.0000 XYY= 7.7761 XXY= -0.1369 XXZ= -0.0000 XZZ= 0.8798 YZZ= -3.7059 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.8488 YYYY= -225.1764 ZZZZ= -44.1892 XXXY= 81.9447 XXXZ= -0.0000 YYYX= 86.7716 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -116.9400 XXZZ= -96.9444 YYZZ= -58.5003 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 36.0060 N-N= 2.278061668808D+02 E-N=-1.075317004211D+03 KE= 2.682703903860D+02 Symmetry A' KE= 2.577844516970D+02 Symmetry A" KE= 1.048593868907D+01 Exact polarizability: 88.072 -20.246 62.041 -0.000 -0.000 32.280 Approx polarizability: 125.842 -27.269 90.417 -0.000 0.000 45.710 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.5153 0.0011 0.0011 0.0016 3.0797 5.4473 Low frequencies --- 25.5221 117.9364 182.5319 Diagonal vibrational polarizability: 10.8987246 11.1725150 93.1427446 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 -- 25.3674 117.9351 182.5318 Red. masses -- 1.0494 1.5439 2.1961 Frc consts -- 0.0004 0.0127 0.0431 IR Inten -- 1.5538 9.1538 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.16 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.17 3 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.16 -0.00 -0.00 0.19 4 6 -0.00 -0.00 -0.03 -0.00 -0.00 0.04 -0.00 -0.00 0.05 5 6 -0.00 0.00 0.02 -0.00 0.00 -0.12 -0.00 0.00 -0.05 6 1 -0.00 0.00 -0.48 -0.00 0.00 -0.25 -0.00 0.00 -0.12 7 1 -0.11 0.49 0.36 0.09 0.09 -0.11 0.04 0.06 -0.04 8 1 0.11 -0.49 0.36 -0.09 -0.09 -0.11 -0.04 -0.06 -0.04 9 8 0.00 -0.00 -0.03 0.00 -0.00 0.05 0.00 -0.00 -0.10 10 1 0.00 -0.00 -0.05 0.00 -0.00 -0.09 0.00 -0.00 -0.22 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.30 -0.00 -0.00 0.13 12 1 -0.00 0.00 -0.01 -0.00 0.00 -0.24 -0.00 0.00 0.33 13 1 0.00 0.00 0.04 0.00 0.00 0.37 0.00 0.00 -0.62 14 1 -0.00 0.02 0.03 0.33 0.23 -0.33 -0.11 -0.37 -0.04 15 1 0.00 -0.02 0.03 -0.33 -0.23 -0.33 0.11 0.37 -0.04 4 5 6 A' A" A' Frequencies -- 190.6855 203.8317 385.9554 Red. masses -- 3.1560 1.5031 3.5356 Frc consts -- 0.0676 0.0368 0.3103 IR Inten -- 0.8762 0.0814 1.3349 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.18 0.00 0.00 0.00 -0.01 -0.24 0.12 0.00 2 6 -0.12 -0.03 -0.00 -0.00 -0.00 0.17 -0.08 0.19 0.00 3 6 -0.11 -0.15 0.00 -0.00 -0.00 -0.10 -0.03 0.02 -0.00 4 6 -0.03 -0.08 0.00 -0.00 -0.00 -0.04 0.03 -0.01 -0.00 5 6 -0.05 0.17 -0.00 -0.00 0.00 0.04 0.06 -0.16 0.00 6 1 -0.24 0.23 -0.00 -0.00 0.00 0.10 0.28 -0.23 0.00 7 1 0.04 0.25 -0.00 -0.05 -0.03 0.04 -0.04 -0.25 0.00 8 1 0.04 0.25 0.00 0.05 0.03 0.04 -0.04 -0.25 -0.00 9 8 0.14 -0.15 0.00 0.00 -0.00 -0.04 0.22 -0.09 0.00 10 1 0.24 -0.06 -0.00 0.00 -0.00 0.07 0.37 0.04 -0.00 11 1 -0.11 -0.15 0.00 -0.00 -0.00 -0.31 0.06 -0.02 -0.00 12 1 -0.28 0.04 -0.00 -0.00 0.00 0.47 -0.11 0.20 0.00 13 1 0.36 0.06 -0.00 0.00 0.00 0.23 -0.43 0.21 0.00 14 1 0.10 0.36 -0.00 0.40 0.07 -0.34 -0.23 -0.01 0.00 15 1 0.10 0.36 0.00 -0.40 -0.07 -0.34 -0.23 -0.01 -0.00 7 8 9 A' A" A' Frequencies -- 434.3387 571.4677 577.8489 Red. masses -- 2.7473 2.0418 3.3544 Frc consts -- 0.3054 0.3929 0.6599 IR Inten -- 0.1966 38.8844 13.1140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.00 0.00 -0.00 0.01 -0.12 0.08 0.00 2 6 0.15 0.17 -0.00 0.00 -0.00 -0.04 -0.09 0.01 -0.00 3 6 0.15 0.01 0.00 0.00 0.00 -0.06 -0.02 -0.15 -0.00 4 6 -0.04 -0.14 0.00 -0.00 0.00 0.26 0.16 -0.08 0.00 5 6 -0.08 0.13 -0.00 -0.00 -0.00 0.00 0.30 0.04 0.00 6 1 -0.40 0.23 -0.00 -0.00 -0.00 -0.30 0.07 0.12 -0.00 7 1 0.09 0.27 -0.00 0.43 0.10 -0.15 0.41 0.15 0.00 8 1 0.09 0.27 0.00 -0.43 -0.10 -0.15 0.41 0.15 -0.00 9 8 -0.06 -0.15 -0.00 0.00 -0.00 -0.13 -0.15 0.05 -0.00 10 1 -0.07 -0.15 0.00 0.00 0.00 0.55 -0.45 -0.22 0.00 11 1 0.34 -0.09 0.00 0.00 0.00 -0.20 -0.06 -0.13 -0.00 12 1 0.18 0.16 -0.00 0.00 -0.00 0.14 -0.23 0.06 0.00 13 1 -0.37 0.14 -0.00 0.00 -0.00 0.09 -0.14 0.09 0.00 14 1 -0.06 -0.23 0.01 -0.04 0.09 0.03 -0.12 0.08 -0.00 15 1 -0.06 -0.23 -0.01 0.04 -0.09 0.03 -0.12 0.08 0.00 10 11 12 A" A" A' Frequencies -- 650.5207 813.1098 906.4945 Red. masses -- 1.2079 1.2855 2.1220 Frc consts -- 0.3012 0.5008 1.0274 IR Inten -- 81.3280 0.2567 14.4204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.07 -0.09 -0.02 -0.00 2 6 -0.00 -0.00 0.02 0.00 -0.00 0.06 -0.01 -0.06 -0.00 3 6 -0.00 -0.00 0.06 0.00 0.00 -0.13 0.01 0.22 0.00 4 6 0.00 0.00 -0.11 -0.00 0.00 0.02 -0.06 -0.02 -0.00 5 6 0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.10 -0.02 -0.00 6 1 0.00 -0.00 0.06 -0.00 -0.00 -0.11 -0.03 0.03 0.00 7 1 -0.10 -0.01 0.03 0.17 0.01 -0.05 0.20 0.08 0.01 8 1 0.10 0.01 0.03 -0.17 -0.01 -0.05 0.20 0.08 -0.01 9 8 0.00 0.00 -0.03 0.00 -0.00 0.01 -0.04 -0.13 0.00 10 1 -0.00 -0.00 0.94 0.00 0.00 -0.07 0.09 -0.02 0.00 11 1 -0.00 0.00 0.18 0.00 0.00 0.52 0.01 0.23 -0.00 12 1 -0.00 -0.00 -0.15 0.00 -0.00 -0.45 0.36 -0.22 0.00 13 1 0.00 0.00 -0.06 0.00 -0.00 -0.24 0.40 -0.25 0.00 14 1 0.03 -0.06 -0.01 0.25 -0.33 -0.10 -0.06 0.41 -0.06 15 1 -0.03 0.06 -0.01 -0.25 0.33 -0.10 -0.06 0.41 0.06 13 14 15 A' A" A' Frequencies -- 961.0013 983.3875 1038.9524 Red. masses -- 2.6343 1.1161 1.3990 Frc consts -- 1.4334 0.6359 0.8898 IR Inten -- 59.3469 31.2487 0.4613 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.07 0.00 0.00 -0.00 -0.06 -0.03 0.00 -0.00 2 6 -0.06 0.10 0.00 -0.00 0.00 0.01 0.02 -0.00 0.00 3 6 -0.13 0.10 0.00 -0.00 0.00 -0.07 0.03 -0.04 -0.00 4 6 -0.12 0.04 -0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.00 5 6 0.17 0.02 0.00 0.00 -0.00 0.01 0.02 0.16 0.00 6 1 0.30 -0.01 -0.00 -0.00 0.00 -0.04 0.72 -0.06 -0.00 7 1 0.14 -0.00 -0.00 0.03 -0.01 -0.01 -0.31 -0.28 -0.08 8 1 0.14 -0.00 0.00 -0.03 0.01 -0.01 -0.31 -0.28 0.08 9 8 -0.05 -0.12 0.00 -0.00 0.00 0.01 -0.03 -0.06 0.00 10 1 0.17 0.08 -0.00 0.00 0.00 0.03 -0.11 -0.13 0.00 11 1 -0.22 0.15 -0.00 -0.00 0.00 0.76 0.13 -0.09 0.00 12 1 -0.26 0.19 -0.00 -0.00 0.00 0.48 0.09 -0.04 0.00 13 1 -0.21 0.12 -0.00 -0.00 0.00 0.12 0.06 -0.04 0.00 14 1 0.13 -0.46 0.07 -0.17 0.21 0.06 -0.02 0.08 -0.01 15 1 0.13 -0.46 -0.07 0.17 -0.21 0.06 -0.02 0.08 0.01 16 17 18 A" A" A' Frequencies -- 1063.0125 1085.6147 1164.2758 Red. masses -- 1.7878 1.7070 1.9478 Frc consts -- 1.1903 1.1854 1.5556 IR Inten -- 17.8884 0.1437 5.9064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.00 -0.00 0.13 -0.01 -0.16 -0.00 2 6 0.00 -0.00 0.01 -0.00 0.00 -0.21 -0.04 0.19 0.00 3 6 -0.00 -0.00 -0.07 -0.00 -0.00 0.06 -0.03 -0.09 -0.00 4 6 -0.00 0.00 0.19 0.00 0.00 -0.01 -0.08 -0.01 0.00 5 6 -0.00 0.00 -0.17 0.00 0.00 -0.01 0.04 -0.01 -0.00 6 1 0.00 -0.00 0.39 0.00 -0.00 0.00 0.03 -0.01 0.00 7 1 -0.59 0.04 0.15 -0.03 -0.00 0.01 0.07 0.05 0.02 8 1 0.59 -0.04 0.15 0.03 0.00 0.01 0.07 0.05 -0.02 9 8 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.00 0.06 -0.00 10 1 0.00 0.00 0.06 0.00 0.00 0.01 0.17 0.22 0.00 11 1 0.00 -0.00 0.16 0.00 -0.00 0.11 0.45 -0.33 -0.00 12 1 0.00 -0.00 -0.06 0.00 0.00 0.72 0.02 0.17 -0.00 13 1 -0.00 0.00 -0.02 0.00 -0.00 -0.32 0.49 -0.41 0.00 14 1 0.03 -0.03 -0.01 0.30 -0.23 -0.10 0.06 0.15 -0.08 15 1 -0.03 0.03 -0.01 -0.30 0.23 -0.10 0.06 0.15 0.08 19 20 21 A' A' A' Frequencies -- 1183.6058 1307.1217 1338.9179 Red. masses -- 1.6494 1.3915 1.4416 Frc consts -- 1.3615 1.4008 1.5227 IR Inten -- 114.6435 88.2855 84.2635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.00 0.03 0.06 0.00 0.04 -0.00 0.00 2 6 0.05 -0.11 -0.00 -0.00 -0.02 0.00 -0.11 -0.09 -0.00 3 6 0.06 -0.08 0.00 -0.12 0.00 -0.00 0.09 0.10 -0.00 4 6 -0.12 0.04 -0.00 -0.09 -0.02 0.00 -0.01 0.01 0.00 5 6 0.05 -0.00 0.00 0.03 -0.01 0.00 -0.02 -0.00 0.00 6 1 0.11 -0.02 0.00 0.03 -0.01 -0.00 0.03 -0.02 -0.00 7 1 0.08 0.07 0.03 0.07 0.03 0.00 0.04 0.03 -0.01 8 1 0.08 0.07 -0.03 0.07 0.03 -0.00 0.04 0.03 0.01 9 8 -0.06 0.01 0.00 0.06 0.04 -0.00 0.02 0.00 0.00 10 1 0.60 0.62 -0.00 -0.30 -0.28 -0.00 -0.11 -0.12 -0.00 11 1 0.19 -0.16 -0.00 0.38 -0.24 -0.00 0.72 -0.19 0.00 12 1 0.08 -0.12 -0.00 0.65 -0.30 -0.00 -0.52 0.08 0.00 13 1 -0.20 0.18 -0.00 -0.12 0.14 -0.00 -0.03 0.02 -0.00 14 1 -0.06 -0.00 0.03 -0.00 -0.12 0.05 -0.15 -0.03 0.13 15 1 -0.06 -0.00 -0.03 -0.00 -0.12 -0.05 -0.15 -0.03 -0.13 22 23 24 A' A' A' Frequencies -- 1405.7070 1414.8712 1438.1133 Red. masses -- 1.2080 1.1998 1.8368 Frc consts -- 1.4064 1.4151 2.2382 IR Inten -- 104.8745 43.7493 56.3617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.00 0.02 -0.04 0.00 0.01 0.06 0.00 2 6 0.01 -0.04 -0.00 0.04 0.01 -0.00 -0.13 0.04 0.00 3 6 0.00 0.03 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 4 6 -0.03 -0.02 0.00 -0.04 -0.04 -0.00 0.18 0.05 -0.00 5 6 -0.03 0.01 -0.00 -0.09 0.02 0.00 -0.09 0.01 0.00 6 1 0.11 -0.03 -0.00 0.27 -0.09 -0.00 -0.07 0.00 -0.00 7 1 0.16 -0.03 -0.10 0.49 -0.13 -0.35 0.16 -0.14 -0.20 8 1 0.16 -0.03 0.10 0.49 -0.13 0.35 0.16 -0.14 0.20 9 8 0.01 0.01 -0.00 0.02 0.03 -0.00 -0.07 -0.05 -0.00 10 1 -0.05 -0.04 0.00 -0.02 -0.00 -0.00 0.26 0.24 0.00 11 1 0.09 -0.01 0.00 -0.14 0.05 -0.00 0.13 -0.05 -0.00 12 1 -0.20 0.04 0.00 -0.05 0.05 0.00 0.42 -0.20 -0.00 13 1 0.17 -0.06 0.00 -0.13 0.05 -0.00 0.35 -0.12 -0.00 14 1 0.46 -0.23 -0.38 -0.13 0.16 0.09 -0.06 -0.34 0.09 15 1 0.46 -0.23 0.38 -0.13 0.16 -0.09 -0.06 -0.34 -0.09 25 26 27 A" A' A" Frequencies -- 1474.0541 1483.0395 1490.2276 Red. masses -- 1.0465 1.2495 1.0423 Frc consts -- 1.3397 1.6192 1.3638 IR Inten -- 15.7208 80.9464 18.4035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.05 -0.01 0.01 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.03 0.01 0.01 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.03 -0.04 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.09 0.00 0.00 0.00 -0.03 5 6 -0.00 -0.00 0.00 -0.08 -0.06 0.00 -0.00 -0.00 -0.05 6 1 0.00 -0.00 -0.02 0.53 -0.23 -0.00 0.00 -0.00 0.71 7 1 -0.01 -0.01 -0.00 0.11 0.48 0.21 0.30 0.39 0.05 8 1 0.01 0.01 -0.00 0.11 0.48 -0.21 -0.30 -0.39 0.05 9 8 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.00 -0.00 0.01 10 1 -0.00 -0.00 0.00 -0.11 -0.14 0.00 -0.00 -0.00 -0.02 11 1 -0.00 -0.00 0.02 -0.10 0.01 -0.00 0.00 -0.00 0.01 12 1 0.00 -0.00 0.10 0.03 0.00 -0.00 0.00 -0.00 0.01 13 1 0.00 -0.00 0.72 0.12 -0.05 -0.00 -0.00 0.00 0.02 14 1 -0.06 -0.48 0.05 -0.05 -0.05 0.03 -0.00 -0.01 0.00 15 1 0.06 0.48 0.05 -0.05 -0.05 -0.03 0.00 0.01 0.00 28 29 30 A' A' A' Frequencies -- 1508.6799 1569.6730 1659.4876 Red. masses -- 1.3829 2.9436 3.7662 Frc consts -- 1.8546 4.2731 6.1109 IR Inten -- 108.4121 225.9595 488.4032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.00 -0.03 0.01 0.00 0.04 -0.04 0.00 2 6 0.04 -0.01 0.00 0.08 -0.00 -0.00 -0.31 0.05 -0.00 3 6 0.05 -0.01 -0.00 0.03 -0.12 0.00 0.33 -0.08 -0.00 4 6 -0.11 -0.07 -0.00 -0.08 0.36 0.00 -0.16 0.00 0.00 5 6 0.04 0.01 -0.00 0.04 -0.03 0.00 0.03 0.01 -0.00 6 1 -0.02 0.03 0.00 -0.52 0.14 0.00 -0.03 0.03 -0.00 7 1 -0.03 -0.05 -0.01 0.17 -0.24 -0.18 0.01 -0.04 -0.02 8 1 -0.03 -0.05 0.01 0.17 -0.24 0.18 0.01 -0.04 0.02 9 8 0.04 0.05 0.00 0.01 -0.11 -0.00 0.05 0.03 -0.00 10 1 -0.09 -0.06 -0.00 -0.30 -0.38 -0.00 -0.15 -0.12 -0.00 11 1 -0.24 0.13 0.00 0.03 -0.13 -0.00 -0.42 0.30 0.00 12 1 -0.11 0.06 0.00 -0.12 0.09 0.00 0.41 -0.29 0.00 13 1 0.57 -0.24 0.00 0.08 -0.05 -0.00 -0.25 0.11 -0.00 14 1 -0.29 -0.33 0.22 -0.05 0.03 0.00 0.19 0.05 -0.13 15 1 -0.29 -0.33 -0.22 -0.05 0.03 -0.00 0.19 0.05 0.13 31 32 33 A' A' A" Frequencies -- 3029.3908 3042.7547 3070.2822 Red. masses -- 1.0413 1.0418 1.0951 Frc consts -- 5.6306 5.6829 6.0822 IR Inten -- 30.1978 17.1155 1.8530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 2 6 -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 0.00 0.00 -0.05 0.03 -0.00 -0.00 0.00 0.00 6 1 0.00 0.01 -0.00 0.08 0.29 0.00 -0.00 -0.00 -0.00 7 1 0.01 -0.01 0.01 0.25 -0.30 0.55 0.00 -0.00 0.00 8 1 0.01 -0.01 -0.01 0.25 -0.30 -0.55 -0.00 0.00 0.00 9 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 13 1 -0.15 -0.29 -0.00 0.00 0.01 0.00 0.00 0.00 -0.02 14 1 0.39 0.05 0.54 -0.01 -0.00 -0.01 0.44 0.05 0.55 15 1 0.39 0.05 -0.54 -0.01 -0.00 0.01 -0.44 -0.05 0.55 34 35 36 A" A' A' Frequencies -- 3097.7484 3164.7111 3185.5102 Red. masses -- 1.0995 1.0999 1.0987 Frc consts -- 6.2161 6.4902 6.5690 IR Inten -- 2.4779 7.3369 1.2422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.05 -0.07 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.01 0.03 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 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 -0.09 0.00 0.00 0.00 -0.01 -0.09 0.00 6 1 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.27 0.91 0.00 7 1 0.27 -0.33 0.56 0.00 0.00 -0.00 -0.07 0.08 -0.16 8 1 -0.27 0.33 0.56 0.00 0.00 0.00 -0.07 0.08 0.16 9 8 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 0.01 0.01 0.00 -0.04 -0.08 0.00 12 1 -0.00 -0.00 -0.00 -0.13 -0.29 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.41 0.80 0.00 0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.11 0.01 0.17 0.00 0.00 0.00 15 1 0.00 0.00 -0.00 0.11 0.01 -0.17 0.00 0.00 -0.00 37 38 39 A' A' A' Frequencies -- 3190.2880 3227.9539 3668.7404 Red. masses -- 1.0919 1.0912 1.0670 Frc consts -- 6.5479 6.6993 8.4616 IR Inten -- 1.3273 1.0310 239.2296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.04 -0.07 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 3 6 0.01 0.01 0.00 -0.04 -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 -0.01 -0.00 0.00 0.00 0.00 6 1 -0.01 -0.02 -0.00 0.02 0.08 0.00 0.00 0.00 0.00 7 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 8 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 9 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 -0.05 -0.00 10 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.67 0.74 0.00 11 1 -0.04 -0.10 -0.00 0.42 0.89 0.00 0.00 0.00 0.00 12 1 0.37 0.86 -0.00 0.05 0.10 0.00 -0.00 0.00 0.00 13 1 0.13 0.26 0.00 0.01 0.02 0.00 0.00 0.00 -0.00 14 1 0.05 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 0.00 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 85.06534 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 203.718972 975.354597 1156.817593 X 0.854401 0.519614 0.000000 Y -0.519614 0.854401 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42516 0.08880 0.07487 Rotational constants (GHZ): 8.85897 1.85034 1.56009 Zero-point vibrational energy 342773.2 (Joules/Mol) 81.92477 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.50 169.68 262.62 274.35 293.27 (Kelvin) 555.30 624.92 822.21 831.40 935.95 1169.88 1304.24 1382.67 1414.88 1494.82 1529.44 1561.96 1675.13 1702.94 1880.66 1926.40 2022.50 2035.68 2069.12 2120.84 2133.76 2144.11 2170.65 2258.41 2387.63 4358.62 4377.85 4417.45 4456.97 4553.31 4583.24 4590.11 4644.31 5278.50 Zero-point correction= 0.130555 (Hartree/Particle) Thermal correction to Energy= 0.138181 Thermal correction to Enthalpy= 0.139125 Thermal correction to Gibbs Free Energy= 0.098109 Sum of electronic and zero-point Energies= -270.772018 Sum of electronic and thermal Energies= -270.764393 Sum of electronic and thermal Enthalpies= -270.763449 Sum of electronic and thermal Free Energies= -270.804464 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.710 25.737 86.325 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.236 Rotational 0.889 2.981 26.933 Vibrational 84.932 19.776 20.156 Vibration 1 0.593 1.985 6.162 Vibration 2 0.608 1.934 3.134 Vibration 3 0.630 1.864 2.302 Vibration 4 0.634 1.853 2.221 Vibration 5 0.640 1.834 2.098 Vibration 6 0.755 1.500 1.016 Vibration 7 0.795 1.395 0.845 Vibration 8 0.928 1.093 0.501 Vibration 9 0.934 1.079 0.489 Q Log10(Q) Ln(Q) Total Bot 0.746452D-45 -45.126998 -103.908753 Total V=0 0.839998D+15 14.924278 34.364421 Vib (Bot) 0.141041D-57 -57.850656 -133.206058 Vib (Bot) 1 0.816385D+01 0.911895 2.099715 Vib (Bot) 2 0.173362D+01 0.238953 0.550209 Vib (Bot) 3 0.109939D+01 0.041152 0.094757 Vib (Bot) 4 0.104932D+01 0.020908 0.048143 Vib (Bot) 5 0.976789D+00 -0.010199 -0.023485 Vib (Bot) 6 0.466502D+00 -0.331147 -0.762494 Vib (Bot) 7 0.399797D+00 -0.398161 -0.916799 Vib (Bot) 8 0.268925D+00 -0.570369 -1.313323 Vib (Bot) 9 0.264273D+00 -0.577947 -1.330772 Vib (V=0) 0.158716D+03 2.200620 5.067116 Vib (V=0) 1 0.867914D+01 0.938477 2.160923 Vib (V=0) 2 0.230428D+01 0.362535 0.834768 Vib (V=0) 3 0.170775D+01 0.232424 0.535177 Vib (V=0) 4 0.166236D+01 0.220724 0.508236 Vib (V=0) 5 0.159732D+01 0.203393 0.468329 Vib (V=0) 6 0.118383D+01 0.073289 0.168755 Vib (V=0) 7 0.114019D+01 0.056975 0.131191 Vib (V=0) 8 0.106773D+01 0.028463 0.065538 Vib (V=0) 9 0.106554D+01 0.027572 0.063486 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308378D+08 7.489083 17.244251 Rotational 0.171623D+06 5.234575 12.053054 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039308 0.000000000 0.000037978 2 6 -0.000029324 -0.000000000 -0.000051588 3 6 -0.000010933 0.000000000 0.000091234 4 6 -0.000009170 0.000000000 -0.000037402 5 6 0.000056605 0.000000000 -0.000043342 6 1 -0.000008590 -0.000000000 0.000014517 7 1 0.000001304 -0.000004524 0.000015796 8 1 0.000001304 0.000004524 0.000015796 9 8 -0.000057007 0.000000000 -0.000077962 10 1 0.000039932 0.000000000 -0.000013849 11 1 0.000005988 0.000000000 0.000014714 12 1 -0.000002454 0.000000000 0.000042195 13 1 0.000013986 -0.000000000 0.000000078 14 1 0.000018834 0.000001103 -0.000004082 15 1 0.000018834 -0.000001103 -0.000004082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091234 RMS 0.000028456 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126906 RMS 0.000028027 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 --- 0.00004 0.00189 0.00809 0.01829 0.02057 Eigenvalues --- 0.02154 0.02537 0.03321 0.05197 0.05382 Eigenvalues --- 0.05600 0.05781 0.11684 0.12379 0.12770 Eigenvalues --- 0.13000 0.13084 0.14087 0.14375 0.14774 Eigenvalues --- 0.17202 0.18094 0.19383 0.21527 0.25281 Eigenvalues --- 0.32504 0.33038 0.33458 0.33583 0.34582 Eigenvalues --- 0.34926 0.35496 0.35761 0.35966 0.36820 Eigenvalues --- 0.41380 0.48497 0.54857 0.58577 Angle between quadratic step and forces= 39.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023444 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.84D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78844 -0.00003 0.00000 -0.00010 -0.00010 2.78833 R2 2.06297 0.00001 0.00000 0.00005 0.00005 2.06302 R3 2.07986 -0.00001 0.00000 -0.00003 -0.00003 2.07982 R4 2.07986 -0.00001 0.00000 -0.00003 -0.00003 2.07982 R5 2.58703 0.00000 0.00000 0.00006 0.00006 2.58708 R6 2.05951 0.00002 0.00000 0.00005 0.00005 2.05956 R7 2.67572 -0.00013 0.00000 -0.00026 -0.00026 2.67546 R8 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R9 2.81175 0.00004 0.00000 0.00010 0.00010 2.81185 R10 2.47108 -0.00003 0.00000 0.00003 0.00003 2.47111 R11 2.06035 -0.00002 0.00000 -0.00005 -0.00005 2.06030 R12 2.07697 0.00001 0.00000 0.00002 0.00002 2.07699 R13 2.07697 0.00001 0.00000 0.00002 0.00002 2.07699 R14 1.84678 -0.00001 0.00000 -0.00001 -0.00001 1.84677 A1 1.98089 -0.00002 0.00000 -0.00022 -0.00022 1.98068 A2 1.90918 0.00001 0.00000 0.00017 0.00017 1.90934 A3 1.90918 0.00001 0.00000 0.00017 0.00017 1.90934 A4 1.91393 -0.00001 0.00000 -0.00012 -0.00012 1.91381 A5 1.91393 -0.00001 0.00000 -0.00012 -0.00012 1.91381 A6 1.83071 0.00000 0.00000 0.00016 0.00016 1.83087 A7 2.17843 -0.00003 0.00000 -0.00019 -0.00019 2.17823 A8 2.03937 0.00005 0.00000 0.00042 0.00042 2.03979 A9 2.06539 -0.00002 0.00000 -0.00023 -0.00023 2.06516 A10 2.14125 -0.00003 0.00000 -0.00010 -0.00010 2.14114 A11 2.10350 0.00003 0.00000 0.00012 0.00012 2.10362 A12 2.03844 -0.00000 0.00000 -0.00001 -0.00001 2.03842 A13 2.14555 0.00001 0.00000 0.00000 0.00000 2.14555 A14 2.05911 -0.00008 0.00000 -0.00019 -0.00019 2.05891 A15 2.07853 0.00007 0.00000 0.00019 0.00019 2.07872 A16 1.95360 0.00001 0.00000 0.00006 0.00006 1.95365 A17 1.91812 0.00001 0.00000 0.00004 0.00004 1.91816 A18 1.91812 0.00001 0.00000 0.00004 0.00004 1.91816 A19 1.89880 -0.00000 0.00000 0.00004 0.00004 1.89883 A20 1.89880 -0.00000 0.00000 0.00004 0.00004 1.89883 A21 1.87455 -0.00002 0.00000 -0.00022 -0.00022 1.87432 A22 1.97273 -0.00007 0.00000 -0.00038 -0.00038 1.97235 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.14350 -0.00001 0.00000 -0.00019 -0.00019 2.14331 D4 -0.99809 -0.00001 0.00000 -0.00019 -0.00019 -0.99828 D5 -2.14350 0.00001 0.00000 0.00019 0.00019 -2.14331 D6 0.99809 0.00001 0.00000 0.00019 0.00019 0.99828 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.11192 0.00001 0.00000 0.00011 0.00011 2.11204 D17 -2.11192 -0.00001 0.00000 -0.00011 -0.00011 -2.11204 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02967 0.00001 0.00000 0.00011 0.00011 -1.02956 D20 1.02967 -0.00001 0.00000 -0.00011 -0.00011 1.02956 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-8.357255D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4756 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1006 -DE/DX = 0.0 ! ! R5 R(2,3) 1.369 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4159 -DE/DX = -0.0001 ! ! R8 R(3,11) 1.0851 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4879 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3076 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0991 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0991 -DE/DX = 0.0 ! ! R14 R(9,10) 0.9773 -DE/DX = 0.0 ! ! A1 A(2,1,13) 113.4969 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.3879 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.3879 -DE/DX = 0.0 ! ! A4 A(13,1,14) 109.66 -DE/DX = 0.0 ! ! A5 A(13,1,15) 109.66 -DE/DX = 0.0 ! ! A6 A(14,1,15) 104.8921 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.8146 -DE/DX = 0.0 ! ! A8 A(1,2,12) 116.8472 -DE/DX = 0.0001 ! ! A9 A(3,2,12) 118.3382 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.6844 -DE/DX = 0.0 ! ! A11 A(2,3,11) 120.5219 -DE/DX = 0.0 ! ! A12 A(4,3,11) 116.7938 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.9309 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.9783 -DE/DX = -0.0001 ! ! A15 A(5,4,9) 119.0908 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 111.9329 -DE/DX = 0.0 ! ! A17 A(4,5,7) 109.9001 -DE/DX = 0.0 ! ! A18 A(4,5,8) 109.9001 -DE/DX = 0.0 ! ! A19 A(6,5,7) 108.793 -DE/DX = 0.0 ! ! A20 A(6,5,8) 108.793 -DE/DX = 0.0 ! ! A21 A(7,5,8) 107.4036 -DE/DX = 0.0 ! ! A22 A(4,9,10) 113.0289 -DE/DX = -0.0001 ! ! D1 D(13,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 122.8135 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) -57.1865 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -122.8135 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) 57.1865 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) 0.0 -DE/DX = 0.0 ! ! D9 D(12,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(12,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(11,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(11,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,7) 121.0044 -DE/DX = 0.0 ! ! D17 D(3,4,5,8) -121.0044 -DE/DX = 0.0 ! ! D18 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,7) -58.9956 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 58.9956 -DE/DX = 0.0 ! ! D21 D(3,4,9,10) 180.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 0.0 -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 0.751973D+00 0.191132D+01 0.637549D+01 x 0.188874D+00 0.480070D+00 0.160134D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.727867D+00 0.185005D+01 0.617111D+01 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 0.607979D+02 0.900932D+01 0.100242D+02 aniso 0.597301D+02 0.885109D+01 0.984816D+01 xx 0.577420D+02 0.855648D+01 0.952037D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.322801D+02 0.478342D+01 0.532227D+01 zx 0.167176D+02 0.247730D+01 0.275636D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.923716D+02 0.136881D+02 0.152300D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00288175 0.00000000 -0.00127010 6 -0.67238362 -0.00000000 2.70416863 6 1.03067724 0.00000000 4.65155120 6 0.28665469 0.00000000 7.22174916 6 2.12852807 0.00000000 9.34623751 1 4.07672442 0.00000000 8.67574256 1 1.83154700 1.67392436 10.53937177 1 1.83154700 -1.67392436 10.53937177 8 -2.13191345 -0.00000000 7.72849277 1 -2.49047575 -0.00000000 9.54013184 1 3.04581054 0.00000000 4.27264192 1 -2.68045404 -0.00000000 3.16159916 1 2.03766781 0.00000000 -0.34113681 1 -0.86144803 -1.64886958 -0.92861663 1 -0.86144803 1.64886958 -0.92861663 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.751973D+00 0.191132D+01 0.637549D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.751973D+00 0.191132D+01 0.637549D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.607979D+02 0.900932D+01 0.100242D+02 aniso 0.597301D+02 0.885109D+01 0.984816D+01 xx 0.517979D+02 0.767566D+01 0.854032D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.322801D+02 0.478342D+01 0.532227D+01 zx 0.618918D+01 0.917142D+00 0.102046D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.983156D+02 0.145689D+02 0.162101D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C5H9O1(1+)\BESSELMAN\30-Aug- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C5H9O(+1) protonated E-3-penten-2-one\\1,1\C,0.0013072582,0.,- 0.0010335889\C,0.0150185113,0.,1.4744801322\C,1.1461834398,0.,2.245594 2808\C,1.1067009519,0.,3.6609746948\C,2.3325073426,0.,4.5043546134\H,3 .2412809422,0.,3.9019753991\H,2.3389741468,0.8858026224,5.1549667059\H ,2.3389741468,-0.8858026224,5.1549667059\O,-0.0647681538,0.,4.24199737 88\H,-0.0076360278,0.,5.2176008047\H,2.1279988866,0.,1.7836722266\H,-0 .9527426517,0.,1.9756830475\H,0.9983784138,0.,-0.4455696534\H,-0.56467 13302,-0.8725442048,-0.3611510541\H,-0.5646713302,0.8725442048,-0.3611 510541\\Version=ES64L-G16RevC.01\State=1-A'\HF=-270.9025734\RMSD=3.282 e-09\RMSF=2.846e-05\ZeroPoint=0.1305554\Thermal=0.1381805\ETot=-270.76 43929\HTot=-270.7634487\GTot=-270.8044644\Dipole=0.188874,0.,0.7278667 \DipoleDeriv=-0.1044505,0.,-0.4412287,0.,-0.0704751,0.,-0.2172948,0.,- 0.5601908,0.4794802,0.,0.8277822,0.,0.1275309,0.,0.4230642,0.,1.266576 6,-0.3589442,0.,-0.9459705,0.,-0.1661711,0.,-0.5940997,0.,-1.6169032,0 .9451075,0.,-0.5161691,0.,0.3306158,0.,0.4887029,0.,2.2131841,-0.19892 11,0.,-0.1174916,0.,-0.0505808,0.,-0.3286159,0.,-0.3631461,0.0704921,0 .,0.017334,0.,0.1196918,0.,0.0667062,0.,0.0366967,0.0621858,0.0515262, -0.0088815,0.0447217,0.0749041,-0.0216887,0.0366649,-0.0383759,0.13105 3,0.0621858,-0.0515262,-0.0088815,-0.0447217,0.0749041,0.0216887,0.036 6649,0.0383759,0.131053,-0.6820638,0.,0.9004601,0.,-0.291083,0.,0.1324 196,0.,-1.0019746,0.3762122,0.,-0.1231196,0.,0.3588244,0.,-0.0735946,0 .,0.4635578,0.0320683,0.,0.0078935,0.,0.1452972,0.,0.0110244,0.,0.0723 118,0.0655607,0.,0.0385545,0.,0.0958138,0.,0.0357501,0.,0.0188667,-0.0 328074,0.,0.0536392,0.,0.1040351,0.,-0.0138695,0.,0.045898,0.1419472,- 0.0541428,0.1580395,-0.0467351,0.0733464,0.0054401,-0.0017613,0.000892 7,0.0815086,0.1419472,0.0541428,0.1580395,0.0467351,0.0733464,-0.00544 01,-0.0017613,-0.0008927,0.0815086\Polar=57.742013,0.,32.2801171,16.71 76275,0.,92.3715521\Quadrupole=-2.4939714,-8.2680327,10.7620041,0.,4.2 110031,0.\PG=CS [SG(C5H5O1),X(H4)]\NImag=0\\0.60172283,0.,0.50319856,- 0.03603522,0.,0.51023851,-0.09049926,0.,0.01279248,0.74702978,0.,-0.07 776597,0.,0.,0.18716933,0.02544034,0.,-0.24291492,0.04644031,0.,0.6344 6995,-0.00191650,0.,-0.01190891,-0.35256862,0.,-0.13969750,0.78479029, 0.,0.02163030,0.,0.,-0.06473126,0.,0.,0.11603162,-0.04028439,0.,-0.030 47276,-0.12992740,0.,-0.18599772,0.01550314,0.,0.68305666,-0.00958539, 0.,-0.00418180,0.02075115,0.,-0.02069100,-0.12608936,0.,-0.01936925,0. 68515314,0.,0.01429302,0.,0.,-0.00188484,0.,0.,-0.07305103,0.,0.,0.218 05370,0.00882974,0.,0.01246117,-0.03686029,0.,-0.05769027,0.02621716,0 .,-0.30105627,-0.04881571,0.,0.72156434,0.00041592,0.,-0.00013465,0.00 050614,0.,0.00347731,0.00405089,0.,-0.00633369,-0.17846748,0.,-0.05739 716,0.56183465,0.,-0.00586159,0.,0.,0.00811556,0.,0.,0.02170437,0.,0., -0.08773839,0.,0.,0.52826260,-0.00183403,0.,-0.00086522,0.00396530,0., -0.00096521,-0.02747073,0.,-0.01807961,-0.05439982,0.,-0.13995312,-0.0 6312141,0.,0.54688557,0.00006683,0.,-0.00002605,0.00057666,0.,0.000072 02,0.00066027,0.,0.00092132,-0.02115916,0.,0.01885686,-0.24390061,0.,0 .12785805,0.26254684,0.,0.00003755,0.,0.,-0.00015326,0.,0.,-0.00082444 ,0.,0.,-0.00433280,0.,0.,-0.04727976,0.,0.,0.04595204,-0.00000930,0.,- 0.00007459,0.00055338,0.,0.00051758,-0.00111793,0.,-0.00088089,-0.0171 7534,0.,0.01587736,0.13580602,0.,-0.14152506,-0.13951171,0.,0.14891998 ,-0.00030786,-0.00098371,-0.00017404,0.00083266,0.00105284,-0.00017065 ,-0.00294985,0.00206573,-0.00087368,-0.00019726,-0.02666791,-0.0170677 1,-0.04959198,-0.00147062,-0.00023819,0.00259270,0.02273742,0.01482375 ,0.04969842,0.00011228,0.00035568,0.00011048,-0.00021082,-0.00038197,- 0.00009586,0.00053131,-0.00145592,0.00120675,-0.00058866,0.00134327,0. 00105389,0.00018926,-0.21416884,-0.12801259,0.00055478,0.00136496,0.00 188909,0.00065327,0.23269811,-0.00003885,-0.00058993,0.00012758,-0.000 31135,0.00101891,-0.00102100,-0.00225980,0.00161352,0.00030285,-0.0037 9129,-0.01569718,-0.01813405,0.00172102,-0.12971371,-0.13251263,-0.001 42998,-0.01351959,-0.00966078,0.00262684,0.13969894,0.14641610,-0.0003 0786,0.00098371,-0.00017404,0.00083266,-0.00105284,-0.00017065,-0.0029 4985,-0.00206573,-0.00087368,-0.00019726,0.02666791,-0.01706771,-0.049 59198,0.00147062,-0.00023819,0.00259270,-0.02273742,0.01482375,-0.0000 3421,0.00004832,0.00057710,0.04969842,-0.00011228,0.00035568,-0.000110 48,0.00021082,-0.00038197,0.00009586,-0.00053131,-0.00145592,-0.001206 75,0.00058866,0.00134327,-0.00105389,-0.00018926,-0.21416884,0.1280125 9,-0.00055478,0.00136496,-0.00188909,-0.00004832,-0.02082509,0.0162583 0,-0.00065327,0.23269811,-0.00003885,0.00058993,0.00012758,-0.00031135 ,-0.00101891,-0.00102100,-0.00225980,-0.00161352,0.00030285,-0.0037912 9,0.01569718,-0.01813405,0.00172102,0.12971371,-0.13251263,-0.00142998 ,0.01351959,-0.00966078,0.00057710,-0.01625830,0.01277614,0.00262684,- 0.13969894,0.14641610,0.00537150,0.,0.00500778,-0.01854681,0.,-0.01638 660,0.01137352,0.,0.04669453,-0.37187736,0.,0.07880578,-0.04703661,0., 0.01642885,-0.00475589,0.,-0.00700862,0.00056821,-0.00002338,0.0030902 8,0.00056821,0.00002338,0.00309028,0.47321783,0.,-0.00010069,0.,0.,-0. 00111214,0.,0.,0.00550862,0.,0.,-0.05513843,0.,0.,0.01644504,0.,0.,0.0 0402036,0.,0.00375001,0.00115163,0.00215254,-0.00375001,0.00115163,-0. 00215254,0.,0.03693160,-0.00271196,0.,-0.00373042,0.01459372,0.,0.0083 5236,0.04179479,0.,-0.04905287,0.14219932,0.,-0.18207065,-0.01392809,0 .,0.01734812,-0.00316223,0.,-0.00178462,0.00030081,0.00084064,0.000461 76,0.00030081,-0.00084064,0.00046176,-0.10906180,0.,0.68721595,0.00018 126,0.,-0.00008036,-0.00024238,0.,-0.00044527,-0.00651922,0.,0.0000732 4,-0.00169561,0.,0.05346911,0.00154234,0.,-0.00073579,0.00012588,0.,-0 .00042646,-0.00087442,-0.00120720,0.00010874,-0.00087442,0.00120720,0. 00010874,-0.04819224,0.,-0.07104782,0.05538136,0.,-0.00065112,0.,0.,-0 .00056271,0.,0.,0.00734693,0.,0.,-0.00304396,0.,0.,-0.00358037,0.,0.,- 0.00093311,0.,-0.00154031,-0.00020688,-0.00078896,0.00154031,-0.000206 88,0.00078896,0.,-0.01416673,0.,0.,0.01411008,0.00091767,0.,0.00082717 ,-0.00276922,0.,-0.00182446,0.00517834,0.,0.00708995,0.00371808,0.,-0. 02609670,-0.00310888,0.,0.00264493,-0.00132278,0.,-0.00110801,0.000396 05,-0.00056816,0.00109421,0.00039605,0.00056816,0.00109421,-0.01986075 ,0.,-0.46657714,0.01747951,0.,0.48300847,0.00146527,0.,0.00175665,-0.0 2274595,0.,0.01048454,-0.29389750,0.,0.11484819,0.00198669,0.,-0.00204 364,0.00005456,0.,-0.00107988,0.00050372,0.,-0.00078719,0.00009454,0.0 0005223,-0.00012429,0.00009454,-0.00005223,-0.00012429,0.00125956,0.,- 0.00179684,0.00033117,0.,-0.00025399,0.31176490,0.,-0.00605454,0.,0.,0 .00394239,0.,0.,-0.03611300,0.,0.,-0.00157478,0.,0.,-0.00299199,0.,0., 0.00064898,0.,0.00000724,0.00016719,-0.00048012,-0.00000724,0.00016719 ,0.00048012,0.,0.00405188,0.,0.,0.00172624,0.,0.,0.02659974,-0.0013958 9,0.,0.00169896,-0.01957919,0.,0.01162448,0.11071166,0.,-0.11062460,0. 02961512,0.,-0.01075557,0.00092733,0.,0.00018307,-0.00098518,0.,-0.000 77234,-0.00016583,0.00010493,0.00018003,-0.00016583,-0.00010493,0.0001 8003,-0.00129113,0.,-0.00675595,0.00139097,0.,-0.00032876,-0.11691567, 0.,0.11800400,0.00503445,0.,-0.00150299,-0.28103498,0.,0.11067147,-0.0 2118233,0.,0.01334008,-0.00165203,0.,0.00108526,0.00004659,0.,0.000148 36,0.00015332,0.,-0.00000557,0.00005086,-0.00004234,-0.00007527,0.0000 5086,0.00004234,-0.00007527,0.00131519,0.,0.00036044,0.00071916,0.,-0. 00006544,-0.00157385,0.,-0.00302288,0.29626278,0.,0.00429311,0.,0.,-0. 05229150,0.,0.,0.01102124,0.,0.,-0.00673703,0.,0.,0.00022511,0.,0.,0.0 0010528,0.,0.00027225,-0.00001220,-0.00007218,-0.00027225,-0.00001220, 0.00007218,0.,0.00161795,0.,0.,-0.00018988,0.,0.,0.00879402,0.,0.,0.02 704134,0.02876927,0.,-0.01064479,0.11598827,0.,-0.11919440,-0.01878716 ,0.,0.01196808,-0.00163854,0.,0.00246381,0.00028546,0.,-0.00008600,0.0 0017092,0.,0.00015681,0.00002888,-0.00002866,-0.00001912,0.00002888,0. 00002866,-0.00001912,0.00025401,0.,-0.00333902,0.00025777,0.,0.0000153 4,-0.00287961,0.,-0.00226233,-0.12040181,0.,0.12440787,-0.28617136,0., 0.10152623,0.00419225,0.,-0.00125026,0.00148322,0.,-0.00110985,0.00020 788,0.,-0.00003911,-0.00001563,0.,0.00005505,-0.00001238,0.,-0.0000113 1,0.00000471,-0.00000437,0.00000841,0.00000471,0.00000437,0.00000841,- 0.00000151,0.,-0.00013442,-0.00001302,0.,-0.00005814,0.00030117,0.,0.0 0055517,0.00101494,0.,-0.00145811,0.30411310,0.,-0.04979780,0.,0.,-0.0 0148403,0.,0.,-0.00191569,0.,0.,-0.00022659,0.,0.,0.00016012,0.,0.,0.0 0002930,0.,0.00002802,0.00000212,0.00001537,-0.00002802,0.00000212,-0. 00001537,0.,-0.00016046,0.,0.,0.00015996,0.,0.,0.00026769,0.,0.,0.0037 9669,0.,0.,0.04605790,0.09717358,0.,-0.09447909,0.03482283,0.,-0.01530 538,0.00124747,0.,0.00167588,0.00041239,0.,0.00052077,-0.00007065,0.,0 .00000851,-0.00004722,0.,-0.00003094,-0.00000177,0.00001539,0.00002556 ,-0.00000177,-0.00001539,0.00002556,-0.00030820,0.,0.00000934,-0.00013 950,0.,0.00002282,-0.00114875,0.,-0.00030662,-0.00139278,0.,-0.0053301 9,-0.10898502,0.,0.10354846,-0.11273492,-0.10964948,-0.03343253,-0.004 54166,0.00163293,-0.00888703,0.00285752,-0.00064498,0.00369572,0.00141 102,0.00019881,-0.00398629,0.00007659,0.00019950,0.00033121,0.00000455 ,-0.00002322,0.00002327,0.00007519,-0.00004764,-0.00001978,0.00003828, 0.00001706,-0.00008178,-0.00163180,-0.00005104,0.00114663,0.00006506,- 0.00008859,-0.00032325,0.00018059,-0.00047938,0.00016067,0.00039751,0. 00001431,-0.00030912,-0.01255406,-0.02240361,-0.01078031,0.11928246,-0 .10926154,-0.20196609,-0.06905637,0.00148528,0.00076119,0.00023557,0.0 0108287,-0.00184791,0.00146026,0.00035308,-0.00065270,-0.00051420,0.00 001079,0.00043849,0.00009133,0.00000483,-0.00000003,0.00000647,0.00009 183,-0.00002590,0.00005604,-0.00005227,-0.00000616,-0.00004805,-0.0003 1571,-0.00010013,0.00021883,0.00000828,0.00009921,-0.00005431,0.000031 63,0.00018450,0.00002402,-0.00004208,0.00117403,-0.00053406,0.00182271 ,0.00155433,0.00189961,0.11805282,0.22365325,-0.03939106,-0.07226094,- 0.07114959,-0.01969874,-0.02873877,-0.01451500,0.00142464,0.00249989,- 0.00411578,-0.00104544,0.00249159,0.00050162,0.00007818,-0.00114892,-0 .00028536,0.00001797,0.00001537,0.00001314,-0.00021441,0.00010078,-0.0 0012632,0.00015286,0.00005731,0.00008968,0.00027279,0.00002675,-0.0002 6931,-0.00000644,-0.00005655,0.00006898,0.00003238,-0.00078080,-0.0000 3221,0.00046821,0.00178169,0.00094153,0.00544648,0.01142359,0.00480766 ,0.04717823,0.07540194,0.07948772,-0.11273492,0.10964948,-0.03343253,- 0.00454166,-0.00163293,-0.00888703,0.00285752,0.00064498,0.00369572,0. 00141102,-0.00019881,-0.00398629,0.00007659,-0.00019950,0.00033121,0.0 0000455,0.00002322,0.00002327,0.00003828,-0.00001706,-0.00008178,0.000 07519,0.00004764,-0.00001978,-0.00163180,0.00005104,0.00114663,0.00006 506,0.00008859,-0.00032325,0.00018059,0.00047938,0.00016067,0.00039751 ,-0.00001431,-0.00030912,-0.01255406,0.02240361,-0.01078031,0.00707367 ,-0.01327251,0.00528436,0.11928246,0.10926154,-0.20196609,0.06905637,- 0.00148528,0.00076119,-0.00023557,-0.00108287,-0.00184791,-0.00146026, -0.00035308,-0.00065270,0.00051420,-0.00001079,0.00043849,-0.00009133, -0.00000483,-0.00000003,-0.00000647,0.00005227,-0.00000616,0.00004805, -0.00009183,-0.00002590,-0.00005604,0.00031571,-0.00010013,-0.00021883 ,-0.00000828,0.00009921,0.00005431,-0.00003163,0.00018450,-0.00002402, 0.00004208,0.00117403,0.00053406,-0.00182271,0.00155433,-0.00189961,0. 01327251,-0.02326610,0.00918708,-0.11805282,0.22365325,-0.03939106,0.0 7226094,-0.07114959,-0.01969874,0.02873877,-0.01451500,0.00142464,-0.0 0249989,-0.00411578,-0.00104544,-0.00249159,0.00050162,0.00007818,0.00 114892,-0.00028536,0.00001797,-0.00001537,0.00001314,0.00015286,-0.000 05731,0.00008968,-0.00021441,-0.00010078,-0.00012632,0.00027279,-0.000 02675,-0.00026931,-0.00000644,0.00005655,0.00006898,0.00003238,0.00078 080,-0.00003221,0.00046821,-0.00178169,0.00094153,0.00544648,-0.011423 59,0.00480766,0.00528436,-0.00918708,0.00458325,0.04717823,-0.07540194 ,0.07948772\\0.00003931,0.,-0.00003798,0.00002932,0.,0.00005159,0.0000 1093,0.,-0.00009123,0.00000917,0.,0.00003740,-0.00005660,0.,0.00004334 ,0.00000859,0.,-0.00001452,-0.00000130,0.00000452,-0.00001580,-0.00000 130,-0.00000452,-0.00001580,0.00005701,0.,0.00007796,-0.00003993,0.,0. 00001385,-0.00000599,0.,-0.00001471,0.00000245,0.,-0.00004219,-0.00001 399,0.,-0.00000008,-0.00001883,-0.00000110,0.00000408,-0.00001883,0.00 000110,0.00000408\\\@ The archive entry for this job was punched. LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 5 minutes 1.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 25.5 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 30 09:43:20 2020.