Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513685/Gau-19898.inp" -scrdir="/scratch/webmo-13362/513685/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19899. 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 11-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; ---------------------------------------- C4H9O(+1) protonated 2,2-dimethyloxirane ---------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 O 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 2 B4 1 A3 3 D2 0 H 5 B5 2 A4 1 D3 0 H 5 B6 2 A5 1 D4 0 H 5 B7 2 A6 1 D5 0 C 2 B8 1 A7 3 D6 0 H 9 B9 2 A8 1 D7 0 H 9 B10 2 A9 1 D8 0 H 9 B11 2 A10 1 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.63121 B2 1.50837 B3 1.05138 B4 1.51901 B5 1.11349 B6 1.11327 B7 1.11313 B8 1.51811 B9 1.11341 B10 1.11351 B11 1.11319 B12 1.11406 B13 1.11336 A1 57.09565 A2 121.37029 A3 112.89389 A4 110.28524 A5 111.41264 A6 110.19921 A7 113.10457 A8 110.52123 A9 110.55333 A10 110.33437 A11 117.53689 A12 117.54527 D1 112.90409 D2 -111.02925 D3 -69.07981 D4 51.50968 D5 171.21738 D6 108.07356 D7 -53.76945 D8 66.759 D9 -173.10025 D10 101.38016 D11 -99.96589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6312 estimate D2E/DX2 ! ! R2 R(1,3) 1.5084 estimate D2E/DX2 ! ! R3 R(1,13) 1.1141 estimate D2E/DX2 ! ! R4 R(1,14) 1.1134 estimate D2E/DX2 ! ! R5 R(2,3) 1.5043 estimate D2E/DX2 ! ! R6 R(2,5) 1.519 estimate D2E/DX2 ! ! R7 R(2,9) 1.5181 estimate D2E/DX2 ! ! R8 R(3,4) 1.0514 estimate D2E/DX2 ! ! R9 R(5,6) 1.1135 estimate D2E/DX2 ! ! R10 R(5,7) 1.1133 estimate D2E/DX2 ! ! R11 R(5,8) 1.1131 estimate D2E/DX2 ! ! R12 R(9,10) 1.1134 estimate D2E/DX2 ! ! R13 R(9,11) 1.1135 estimate D2E/DX2 ! ! R14 R(9,12) 1.1132 estimate D2E/DX2 ! ! A1 A(2,1,13) 117.5369 estimate D2E/DX2 ! ! A2 A(2,1,14) 117.5453 estimate D2E/DX2 ! ! A3 A(3,1,13) 113.4561 estimate D2E/DX2 ! ! A4 A(3,1,14) 112.3367 estimate D2E/DX2 ! ! A5 A(13,1,14) 121.2295 estimate D2E/DX2 ! ! A6 A(1,2,5) 112.8939 estimate D2E/DX2 ! ! A7 A(1,2,9) 113.1046 estimate D2E/DX2 ! ! A8 A(3,2,5) 119.2257 estimate D2E/DX2 ! ! A9 A(3,2,9) 116.8724 estimate D2E/DX2 ! ! A10 A(5,2,9) 120.3239 estimate D2E/DX2 ! ! A11 A(1,3,4) 121.3703 estimate D2E/DX2 ! ! A12 A(2,3,4) 121.1894 estimate D2E/DX2 ! ! A13 A(2,5,6) 110.2852 estimate D2E/DX2 ! ! A14 A(2,5,7) 111.4126 estimate D2E/DX2 ! ! A15 A(2,5,8) 110.1992 estimate D2E/DX2 ! ! A16 A(6,5,7) 108.5301 estimate D2E/DX2 ! ! A17 A(6,5,8) 108.45 estimate D2E/DX2 ! ! A18 A(7,5,8) 107.8747 estimate D2E/DX2 ! ! A19 A(2,9,10) 110.5212 estimate D2E/DX2 ! ! A20 A(2,9,11) 110.5533 estimate D2E/DX2 ! ! A21 A(2,9,12) 110.3344 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.8068 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.9604 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.5942 estimate D2E/DX2 ! ! D1 D(13,1,2,5) -9.6491 estimate D2E/DX2 ! ! D2 D(13,1,2,9) -150.5463 estimate D2E/DX2 ! ! D3 D(14,1,2,5) 149.0049 estimate D2E/DX2 ! ! D4 D(14,1,2,9) 8.1077 estimate D2E/DX2 ! ! D5 D(13,1,3,4) 4.2709 estimate D2E/DX2 ! ! D6 D(14,1,3,4) -137.849 estimate D2E/DX2 ! ! D7 D(5,2,3,4) -13.3248 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 145.4342 estimate D2E/DX2 ! ! D9 D(1,2,5,6) -69.0798 estimate D2E/DX2 ! ! D10 D(1,2,5,7) 51.5097 estimate D2E/DX2 ! ! D11 D(1,2,5,8) 171.2174 estimate D2E/DX2 ! ! D12 D(3,2,5,6) -133.2939 estimate D2E/DX2 ! ! D13 D(3,2,5,7) -12.7044 estimate D2E/DX2 ! ! D14 D(3,2,5,8) 107.0033 estimate D2E/DX2 ! ! D15 D(9,2,5,6) 68.6928 estimate D2E/DX2 ! ! D16 D(9,2,5,7) -170.7177 estimate D2E/DX2 ! ! D17 D(9,2,5,8) -51.01 estimate D2E/DX2 ! ! D18 D(1,2,9,10) -53.7695 estimate D2E/DX2 ! ! D19 D(1,2,9,11) 66.759 estimate D2E/DX2 ! ! D20 D(1,2,9,12) -173.1003 estimate D2E/DX2 ! ! D21 D(3,2,9,10) 10.026 estimate D2E/DX2 ! ! D22 D(3,2,9,11) 130.5544 estimate D2E/DX2 ! ! D23 D(3,2,9,12) -109.3048 estimate D2E/DX2 ! ! D24 D(5,2,9,10) 168.5392 estimate D2E/DX2 ! ! D25 D(5,2,9,11) -70.9324 estimate D2E/DX2 ! ! D26 D(5,2,9,12) 49.2084 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= 74 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 1.631205 3 8 0 1.266394 0.000000 0.819403 4 1 0 1.915699 -0.826915 0.823400 5 6 0 -0.502150 -1.306152 2.222139 6 1 0 -1.592434 -1.423433 2.028763 7 1 0 0.030637 -2.180965 1.786012 8 1 0 -0.336198 -1.318991 3.322754 9 6 0 -0.433198 1.327444 2.226927 10 1 0 0.180025 2.159595 1.813219 11 1 0 -1.505591 1.525541 2.001911 12 1 0 -0.298218 1.318021 3.331860 13 1 0 -0.194921 -0.968432 -0.515053 14 1 0 -0.170839 0.972263 -0.514874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.631205 0.000000 3 O 1.508368 1.504253 0.000000 4 H 2.243140 2.237463 1.051381 0.000000 5 C 2.626040 1.519009 2.607958 2.834102 0.000000 6 H 2.945825 2.172570 3.414910 3.757091 1.113494 7 H 2.819111 2.186667 2.686640 2.512674 1.113268 8 H 3.590746 2.171198 3.251891 3.399992 1.113130 9 C 2.628492 1.518108 2.575236 3.482595 2.634503 10 H 2.825601 2.174715 2.613755 3.593263 3.555837 11 H 2.932870 2.175201 3.377795 4.316035 3.012287 12 H 3.595470 2.172173 3.240004 3.974235 2.856457 13 H 1.114062 2.362685 2.203196 2.503238 2.775007 14 H 1.113363 2.362232 2.188888 3.062950 3.576616 6 7 8 9 10 6 H 0.000000 7 H 1.807524 0.000000 8 H 1.806502 1.799761 0.000000 9 C 2.991726 3.566298 2.865984 0.000000 10 H 4.003268 4.343215 3.826975 1.113405 0.000000 11 H 2.950374 4.018058 3.347158 1.113508 1.810782 12 H 3.299791 3.839360 2.637301 1.113187 1.800898 13 H 2.937868 2.610749 3.856372 3.584170 3.917395 14 H 3.772318 3.908646 4.472647 2.777131 2.636831 11 12 13 14 11 H 0.000000 12 H 1.808197 0.000000 13 H 3.777944 4.476301 0.000000 14 H 2.902048 3.864341 1.940845 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150586 -0.180418 0.766981 2 6 0 -0.236111 0.017885 -0.068828 3 8 0 1.098355 -0.158395 -0.740321 4 1 0 1.537609 0.621525 -1.291848 5 6 0 -0.816609 1.414482 0.072340 6 1 0 -1.191036 1.573964 1.108795 7 1 0 -0.055984 2.195488 -0.153151 8 1 0 -1.666067 1.550834 -0.633979 9 6 0 -1.143196 -1.198238 -0.015051 10 1 0 -0.592482 -2.110507 -0.337775 11 1 0 -1.524446 -1.356141 1.019172 12 1 0 -2.012548 -1.062848 -0.697019 13 1 0 1.620756 0.728327 1.207728 14 1 0 1.369342 -1.195754 1.167998 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9269191 4.9915500 3.6339043 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 190.0035169323 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 93 RedAO= T EigKep= 4.77D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.720469999 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0119 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.49039 -10.49849 -10.48136 -10.38462 -10.37569 Alpha occ. eigenvalues -- -1.34680 -1.00014 -0.91969 -0.89055 -0.82100 Alpha occ. eigenvalues -- -0.73925 -0.69884 -0.66665 -0.63265 -0.61152 Alpha occ. eigenvalues -- -0.58556 -0.58324 -0.57104 -0.55292 -0.50093 Alpha virt. eigenvalues -- -0.20871 -0.17727 -0.12432 -0.07996 -0.06388 Alpha virt. eigenvalues -- -0.03521 -0.02984 -0.01770 -0.01282 0.00293 Alpha virt. eigenvalues -- 0.01160 0.01865 0.06499 0.09006 0.27352 Alpha virt. eigenvalues -- 0.30952 0.31258 0.32456 0.35355 0.38092 Alpha virt. eigenvalues -- 0.40550 0.46085 0.49849 0.51053 0.54726 Alpha virt. eigenvalues -- 0.58873 0.60709 0.62294 0.66071 0.68984 Alpha virt. eigenvalues -- 0.70373 0.71166 0.72218 0.74268 0.74486 Alpha virt. eigenvalues -- 0.77793 0.78158 0.79453 0.94609 1.05010 Alpha virt. eigenvalues -- 1.10635 1.15858 1.21450 1.28391 1.35943 Alpha virt. eigenvalues -- 1.47595 1.52134 1.55885 1.60343 1.67209 Alpha virt. eigenvalues -- 1.70690 1.71933 1.79426 1.85012 1.86423 Alpha virt. eigenvalues -- 1.92785 1.98763 2.00813 2.01572 2.11337 Alpha virt. eigenvalues -- 2.13136 2.17471 2.21254 2.27095 2.45697 Alpha virt. eigenvalues -- 2.50919 2.55381 2.64709 3.56748 3.90646 Alpha virt. eigenvalues -- 4.02825 4.07944 4.30162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.152865 0.271906 0.087738 -0.005710 -0.037216 -0.007420 2 C 0.271906 4.833078 0.089392 -0.005673 0.372982 -0.023292 3 O 0.087738 0.089392 8.172338 0.219825 -0.031911 0.002430 4 H -0.005710 -0.005673 0.219825 0.284167 -0.000925 -0.000139 5 C -0.037216 0.372982 -0.031911 -0.000925 5.132145 0.370160 6 H -0.007420 -0.023292 0.002430 -0.000139 0.370160 0.459925 7 H -0.003446 -0.026107 -0.002160 0.003451 0.359476 -0.019036 8 H 0.004428 -0.032002 -0.000359 0.000364 0.370603 -0.021439 9 C -0.045499 0.370681 -0.026964 0.001777 -0.050672 0.000428 10 H -0.002306 -0.023602 -0.001304 -0.000074 0.003544 -0.000028 11 H -0.006874 -0.026081 0.002169 -0.000087 -0.000156 0.000476 12 H 0.004258 -0.031333 0.000072 0.000049 -0.003994 -0.000270 13 H 0.366329 -0.019300 -0.015979 -0.003143 -0.000515 0.000488 14 H 0.365358 -0.020354 -0.014695 0.000745 0.001314 0.000173 7 8 9 10 11 12 1 C -0.003446 0.004428 -0.045499 -0.002306 -0.006874 0.004258 2 C -0.026107 -0.032002 0.370681 -0.023602 -0.026081 -0.031333 3 O -0.002160 -0.000359 -0.026964 -0.001304 0.002169 0.000072 4 H 0.003451 0.000364 0.001777 -0.000074 -0.000087 0.000049 5 C 0.359476 0.370603 -0.050672 0.003544 -0.000156 -0.003994 6 H -0.019036 -0.021439 0.000428 -0.000028 0.000476 -0.000270 7 H 0.527418 -0.024228 0.003816 -0.000134 -0.000013 -0.000028 8 H -0.024228 0.482112 -0.004606 -0.000020 -0.000209 0.003887 9 C 0.003816 -0.004606 5.128216 0.361810 0.372770 0.369351 10 H -0.000134 -0.000020 0.361810 0.490499 -0.019384 -0.020923 11 H -0.000013 -0.000209 0.372770 -0.019384 0.469434 -0.022272 12 H -0.000028 0.003887 0.369351 -0.020923 -0.022272 0.485561 13 H 0.001671 -0.000020 0.001389 0.000012 0.000134 -0.000063 14 H 0.000014 -0.000071 0.001096 0.001207 0.000637 -0.000054 13 14 1 C 0.366329 0.365358 2 C -0.019300 -0.020354 3 O -0.015979 -0.014695 4 H -0.003143 0.000745 5 C -0.000515 0.001314 6 H 0.000488 0.000173 7 H 0.001671 0.000014 8 H -0.000020 -0.000071 9 C 0.001389 0.001096 10 H 0.000012 0.001207 11 H 0.000134 0.000637 12 H -0.000063 -0.000054 13 H 0.432510 -0.018427 14 H -0.018427 0.413941 Mulliken charges: 1 1 C -0.144411 2 C 0.269705 3 O -0.480590 4 H 0.505372 5 C -0.484835 6 H 0.237545 7 H 0.179305 8 H 0.221560 9 C -0.483594 10 H 0.210702 11 H 0.229454 12 H 0.215759 13 H 0.254914 14 H 0.269115 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.379618 2 C 0.269705 3 O 0.024782 5 C 0.153574 9 C 0.172322 Electronic spatial extent (au): = 422.0331 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0405 Y= 1.2117 Z= -0.0853 Tot= 2.3747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4007 YY= -23.8329 ZZ= -24.7948 XY= 2.2263 XZ= -0.8833 YZ= -2.3749 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6088 YY= -0.8234 ZZ= -1.7853 XY= 2.2263 XZ= -0.8833 YZ= -2.3749 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6029 YYY= -0.3072 ZZZ= -3.6432 XYY= 1.7261 XXY= 3.5300 XXZ= -3.1728 XZZ= 7.3338 YZZ= 2.5480 YYZ= 0.2381 XYZ= -3.7346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -206.8862 YYYY= -194.5788 ZZZZ= -78.3507 XXXY= 7.8075 XXXZ= -6.2609 YYYX= -0.0616 YYYZ= -1.8408 ZZZX= -9.7412 ZZZY= -4.6293 XXYY= -62.6256 XXZZ= -36.4699 YYZZ= -44.0975 XXYZ= -6.0347 YYXZ= -1.5725 ZZXY= 3.7164 N-N= 1.900035169323D+02 E-N=-9.114383024791D+02 KE= 2.299939067231D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009567058 -0.007077551 0.045337799 2 6 -0.056835843 -0.005174285 -0.071154500 3 8 0.045537377 -0.019195485 0.002433566 4 1 -0.034265848 0.032649924 -0.000767061 5 6 0.015528669 -0.006057821 0.012344066 6 1 0.012458379 0.004329826 0.000982006 7 1 -0.007554334 0.007342772 0.003681649 8 1 -0.002485768 -0.001229851 -0.011118727 9 6 0.019912094 0.007120434 0.012401254 10 1 -0.008302265 -0.007777070 0.004320761 11 1 0.011999986 -0.006619077 0.000630663 12 1 -0.001941617 0.001449795 -0.011316305 13 1 0.005051172 0.017743056 0.006802825 14 1 0.010465056 -0.017504668 0.005422003 ------------------------------------------------------------------- Cartesian Forces: Max 0.071154500 RMS 0.020684774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050274872 RMS 0.011060609 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00514 0.00526 0.01620 0.02000 0.02881 Eigenvalues --- 0.03685 0.03964 0.05626 0.05698 0.05751 Eigenvalues --- 0.05755 0.12635 0.12858 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18044 0.19625 0.21168 0.25208 0.30462 Eigenvalues --- 0.30550 0.31027 0.32174 0.32231 0.32233 Eigenvalues --- 0.32242 0.32247 0.32256 0.32265 0.32271 Eigenvalues --- 0.39686 RFO step: Lambda=-3.32925311D-02 EMin= 5.14492650D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.04777306 RMS(Int)= 0.00304702 Iteration 2 RMS(Cart)= 0.00362104 RMS(Int)= 0.00177474 Iteration 3 RMS(Cart)= 0.00001045 RMS(Int)= 0.00177473 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00177473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08253 -0.05027 0.00000 -0.20879 -0.21152 2.87101 R2 2.85040 -0.00810 0.00000 -0.00679 -0.00244 2.84796 R3 2.10527 -0.01945 0.00000 -0.05242 -0.05242 2.05285 R4 2.10395 -0.01940 0.00000 -0.05217 -0.05217 2.05178 R5 2.84263 0.00880 0.00000 0.02173 0.02015 2.86278 R6 2.87051 -0.00741 0.00000 -0.02099 -0.02099 2.84953 R7 2.86881 -0.00891 0.00000 -0.02516 -0.02516 2.84365 R8 1.98682 -0.04684 0.00000 -0.10419 -0.10419 1.88263 R9 2.10420 -0.01283 0.00000 -0.03450 -0.03450 2.06969 R10 2.10377 -0.01083 0.00000 -0.02911 -0.02911 2.07466 R11 2.10351 -0.01135 0.00000 -0.03050 -0.03050 2.07301 R12 2.10403 -0.01199 0.00000 -0.03225 -0.03225 2.07178 R13 2.10423 -0.01286 0.00000 -0.03460 -0.03460 2.06962 R14 2.10362 -0.01148 0.00000 -0.03086 -0.03086 2.07276 A1 2.05141 -0.00583 0.00000 -0.00331 -0.00243 2.04898 A2 2.05155 0.00767 0.00000 0.04860 0.04781 2.09936 A3 1.98018 0.00182 0.00000 -0.00578 -0.00777 1.97241 A4 1.96065 -0.01191 0.00000 -0.06551 -0.06658 1.89406 A5 2.11585 -0.00121 0.00000 -0.01774 -0.02094 2.09491 A6 1.97037 -0.00634 0.00000 0.01680 0.01630 1.98667 A7 1.97405 0.00578 0.00000 0.05440 0.05398 2.02803 A8 2.08088 0.00349 0.00000 -0.01285 -0.01738 2.06350 A9 2.03981 -0.01103 0.00000 -0.05952 -0.06087 1.97894 A10 2.10005 0.00429 0.00000 0.01464 0.00747 2.10751 A11 2.11831 -0.00437 0.00000 -0.03250 -0.03386 2.08445 A12 2.11515 -0.00405 0.00000 -0.03090 -0.03182 2.08334 A13 1.92484 -0.00612 0.00000 -0.03493 -0.03483 1.89001 A14 1.94452 0.00313 0.00000 0.01725 0.01706 1.96158 A15 1.92334 0.00305 0.00000 0.01796 0.01779 1.94113 A16 1.89421 0.00044 0.00000 -0.00318 -0.00310 1.89110 A17 1.89281 0.00079 0.00000 0.00043 0.00055 1.89336 A18 1.88277 -0.00125 0.00000 0.00266 0.00225 1.88502 A19 1.92896 0.00339 0.00000 0.01893 0.01874 1.94770 A20 1.92952 -0.00833 0.00000 -0.04583 -0.04572 1.88380 A21 1.92570 0.00324 0.00000 0.01847 0.01829 1.94398 A22 1.89904 0.00152 0.00000 0.00288 0.00298 1.90202 A23 1.88426 -0.00138 0.00000 0.00215 0.00171 1.88597 A24 1.89533 0.00168 0.00000 0.00415 0.00426 1.89959 D1 -0.16841 0.00283 0.00000 0.03233 0.03247 -0.13594 D2 -2.62753 -0.00341 0.00000 -0.07639 -0.07694 -2.70446 D3 2.60063 0.00429 0.00000 0.10467 0.10536 2.70599 D4 0.14151 -0.00196 0.00000 -0.00406 -0.00404 0.13746 D5 0.07454 -0.00931 0.00000 -0.08360 -0.08044 -0.00590 D6 -2.40592 0.00514 0.00000 0.03351 0.03161 -2.37431 D7 -0.23256 0.00681 0.00000 0.11925 0.11592 -0.11665 D8 2.53831 -0.00157 0.00000 -0.04191 -0.04012 2.49819 D9 -1.20567 -0.00095 0.00000 -0.03918 -0.03953 -1.24520 D10 0.89901 -0.00246 0.00000 -0.05533 -0.05580 0.84322 D11 2.98831 0.00002 0.00000 -0.02896 -0.02916 2.95915 D12 -2.32642 -0.00599 0.00000 -0.08751 -0.08737 -2.41379 D13 -0.22173 -0.00750 0.00000 -0.10367 -0.10364 -0.32537 D14 1.86756 -0.00502 0.00000 -0.07729 -0.07700 1.79056 D15 1.19892 0.00598 0.00000 0.09552 0.09569 1.29461 D16 -2.97959 0.00448 0.00000 0.07937 0.07943 -2.90016 D17 -0.89029 0.00696 0.00000 0.10574 0.10606 -0.78423 D18 -0.93845 0.00028 0.00000 0.04693 0.04991 -0.88855 D19 1.16516 -0.00105 0.00000 0.03291 0.03574 1.20091 D20 -3.02117 -0.00223 0.00000 0.02046 0.02315 -2.99802 D21 0.17499 0.00672 0.00000 0.09592 0.09318 0.26817 D22 2.27860 0.00539 0.00000 0.08190 0.07902 2.35762 D23 -1.90773 0.00420 0.00000 0.06945 0.06642 -1.84131 D24 2.94156 -0.00199 0.00000 -0.07349 -0.07329 2.86827 D25 -1.23800 -0.00332 0.00000 -0.08751 -0.08745 -1.32545 D26 0.85885 -0.00450 0.00000 -0.09996 -0.10005 0.75880 Item Value Threshold Converged? Maximum Force 0.050275 0.000450 NO RMS Force 0.011061 0.000300 NO Maximum Displacement 0.153896 0.001800 NO RMS Displacement 0.049078 0.001200 NO Predicted change in Energy=-2.033207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031058 -0.014560 0.057440 2 6 0 -0.059118 0.004462 1.576337 3 8 0 1.260312 0.036855 0.832678 4 1 0 1.851860 -0.764521 0.852080 5 6 0 -0.497979 -1.299304 2.193889 6 1 0 -1.570605 -1.422802 2.010147 7 1 0 0.027745 -2.162764 1.765688 8 1 0 -0.328211 -1.302297 3.277658 9 6 0 -0.415591 1.318190 2.217783 10 1 0 0.192064 2.139469 1.820017 11 1 0 -1.470872 1.521246 2.006581 12 1 0 -0.272033 1.284509 3.304685 13 1 0 -0.193815 -0.969794 -0.433615 14 1 0 -0.133493 0.909288 -0.503702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519276 0.000000 3 O 1.507075 1.514917 0.000000 4 H 2.176988 2.183511 0.996247 0.000000 5 C 2.536336 1.507904 2.594186 2.758294 0.000000 6 H 2.857695 2.123645 3.395751 3.672564 1.095235 7 H 2.745242 2.177215 2.688504 2.473289 1.097864 8 H 3.480858 2.162064 3.208529 3.305350 1.096989 9 C 2.567328 1.504796 2.523685 3.368110 2.618899 10 H 2.792186 2.163499 2.556751 3.482094 3.527194 11 H 2.868957 2.116316 3.322774 4.195015 2.989500 12 H 3.505745 2.161259 3.164733 3.837279 2.821525 13 H 1.086323 2.237683 2.175161 2.424858 2.665496 14 H 1.085756 2.269538 2.118902 2.929404 3.505385 6 7 8 9 10 6 H 0.000000 7 H 1.778210 0.000000 8 H 1.778945 1.775714 0.000000 9 C 2.981646 3.538076 2.828060 0.000000 10 H 3.979061 4.305713 3.773746 1.096340 0.000000 11 H 2.945739 3.984447 3.300562 1.095197 1.783917 12 H 3.269809 3.787092 2.587557 1.096858 1.774988 13 H 2.841257 2.511812 3.728560 3.509127 3.859440 14 H 3.717979 3.822778 4.384940 2.766453 2.649340 11 12 13 14 11 H 0.000000 12 H 1.782788 0.000000 13 H 3.713585 4.366106 0.000000 14 H 2.909397 3.829333 1.881356 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084881 -0.124588 0.770136 2 6 0 -0.216462 0.014063 -0.001538 3 8 0 1.090450 -0.208646 -0.734583 4 1 0 1.486149 0.536055 -1.265008 5 6 0 -0.792898 1.407248 0.021521 6 1 0 -1.175928 1.604109 1.028533 7 1 0 -0.044545 2.173500 -0.219584 8 1 0 -1.621085 1.506097 -0.691024 9 6 0 -1.117239 -1.191334 -0.006970 10 1 0 -0.575429 -2.098623 -0.298909 11 1 0 -1.511338 -1.322389 1.006424 12 1 0 -1.957565 -1.059475 -0.699475 13 1 0 1.542461 0.786038 1.146272 14 1 0 1.383993 -1.088475 1.170536 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0293943 5.2306567 3.7702486 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.3086006858 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 93 RedAO= T EigKep= 4.02D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/513685/Gau-19899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999842 0.017054 0.005033 -0.000134 Ang= 2.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.742776521 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002729142 -0.001533497 0.022635337 2 6 -0.038429394 -0.000834851 -0.033522914 3 8 0.029034557 -0.001436158 0.001659884 4 1 -0.011810265 0.004745737 -0.001105982 5 6 0.012884131 -0.000670156 0.011834279 6 1 0.000268775 0.000940186 0.000042936 7 1 -0.002448433 0.000747249 -0.001016798 8 1 -0.000747379 -0.000584937 -0.001901729 9 6 0.010813902 0.000142154 0.009050189 10 1 -0.002358611 -0.001221311 -0.001060175 11 1 -0.000009418 -0.000401450 0.000591712 12 1 -0.000752433 0.000153392 -0.001961435 13 1 0.000925463 0.002182479 -0.003343928 14 1 -0.000100036 -0.002228836 -0.001901375 ------------------------------------------------------------------- Cartesian Forces: Max 0.038429394 RMS 0.010568890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015548142 RMS 0.003635183 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.23D-02 DEPred=-2.03D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 5.0454D-01 1.4506D+00 Trust test= 1.10D+00 RLast= 4.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.00526 0.01616 0.01991 0.03169 Eigenvalues --- 0.03303 0.04417 0.05477 0.05576 0.05878 Eigenvalues --- 0.05929 0.11852 0.12335 0.15846 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16161 Eigenvalues --- 0.18610 0.18900 0.20464 0.24114 0.30405 Eigenvalues --- 0.30494 0.30768 0.32187 0.32220 0.32232 Eigenvalues --- 0.32241 0.32250 0.32259 0.32269 0.34896 Eigenvalues --- 0.39400 RFO step: Lambda=-5.48403773D-03 EMin= 5.13655164D-03 Quartic linear search produced a step of 0.40308. Iteration 1 RMS(Cart)= 0.04137520 RMS(Int)= 0.00464436 Iteration 2 RMS(Cart)= 0.00459508 RMS(Int)= 0.00300230 Iteration 3 RMS(Cart)= 0.00002043 RMS(Int)= 0.00300227 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00300227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87101 -0.01555 -0.08526 -0.02958 -0.11930 2.75172 R2 2.84796 0.00060 -0.00099 0.01178 0.01856 2.86652 R3 2.05285 -0.00055 -0.02113 0.01733 -0.00380 2.04905 R4 2.05178 -0.00090 -0.02103 0.01574 -0.00529 2.04650 R5 2.86278 0.01244 0.00812 0.05147 0.05618 2.91896 R6 2.84953 0.00040 -0.00846 0.00969 0.00123 2.85075 R7 2.84365 -0.00016 -0.01014 0.00881 -0.00133 2.84232 R8 1.88263 -0.01085 -0.04200 0.00072 -0.04127 1.84136 R9 2.06969 -0.00038 -0.01391 0.01134 -0.00257 2.06712 R10 2.07466 -0.00136 -0.01173 0.00521 -0.00653 2.06814 R11 2.07301 -0.00199 -0.01229 0.00311 -0.00919 2.06382 R12 2.07178 -0.00184 -0.01300 0.00440 -0.00860 2.06318 R13 2.06962 -0.00018 -0.01395 0.01219 -0.00176 2.06787 R14 2.07276 -0.00205 -0.01244 0.00302 -0.00942 2.06334 A1 2.04898 -0.00068 -0.00098 0.02392 0.02526 2.07424 A2 2.09936 0.00318 0.01927 -0.01370 0.00318 2.10255 A3 1.97241 -0.00145 -0.00313 -0.00443 -0.00919 1.96322 A4 1.89406 -0.00200 -0.02684 0.03963 0.01313 1.90720 A5 2.09491 -0.00289 -0.00844 -0.02649 -0.03635 2.05857 A6 1.98667 0.00075 0.00657 0.05755 0.06475 2.05142 A7 2.02803 0.00397 0.02176 0.02964 0.04773 2.07576 A8 2.06350 -0.00043 -0.00700 -0.04010 -0.05350 2.01000 A9 1.97894 -0.00044 -0.02454 -0.00894 -0.03853 1.94041 A10 2.10751 -0.00241 0.00301 -0.02010 -0.03162 2.07590 A11 2.08445 -0.00234 -0.01365 -0.04307 -0.05877 2.02568 A12 2.08334 -0.00185 -0.01282 -0.03004 -0.04596 2.03738 A13 1.89001 -0.00179 -0.01404 -0.00412 -0.01812 1.87189 A14 1.96158 0.00037 0.00688 -0.00361 0.00305 1.96463 A15 1.94113 0.00150 0.00717 0.00853 0.01556 1.95669 A16 1.89110 -0.00016 -0.00125 -0.00753 -0.00883 1.88227 A17 1.89336 -0.00010 0.00022 -0.00268 -0.00233 1.89103 A18 1.88502 0.00013 0.00091 0.00895 0.00951 1.89453 A19 1.94770 -0.00035 0.00755 -0.01048 -0.00304 1.94465 A20 1.88380 -0.00042 -0.01843 0.01391 -0.00449 1.87931 A21 1.94398 0.00068 0.00737 -0.00035 0.00693 1.95092 A22 1.90202 -0.00022 0.00120 -0.00742 -0.00621 1.89581 A23 1.88597 0.00071 0.00069 0.01071 0.01119 1.89716 A24 1.89959 -0.00042 0.00172 -0.00674 -0.00497 1.89462 D1 -0.13594 0.00247 0.01309 0.06741 0.08357 -0.05237 D2 -2.70446 -0.00032 -0.03101 -0.03213 -0.06625 -2.77071 D3 2.70599 0.00052 0.04247 0.00356 0.04930 2.75529 D4 0.13746 -0.00227 -0.00163 -0.09597 -0.10051 0.03695 D5 -0.00590 -0.00677 -0.03242 -0.06537 -0.09474 -0.10064 D6 -2.37431 0.00057 0.01274 -0.06139 -0.04771 -2.42202 D7 -0.11665 0.00716 0.04672 0.14067 0.18307 0.06642 D8 2.49819 0.00049 -0.01617 0.01047 -0.00475 2.49344 D9 -1.24520 -0.00166 -0.01593 -0.07357 -0.09112 -1.33632 D10 0.84322 -0.00281 -0.02249 -0.08789 -0.11202 0.73120 D11 2.95915 -0.00130 -0.01175 -0.07276 -0.08595 2.87320 D12 -2.41379 -0.00287 -0.03522 -0.08676 -0.11874 -2.53253 D13 -0.32537 -0.00403 -0.04177 -0.10108 -0.13964 -0.46501 D14 1.79056 -0.00252 -0.03104 -0.08595 -0.11357 1.67699 D15 1.29461 0.00364 0.03857 0.05059 0.08738 1.38199 D16 -2.90016 0.00249 0.03201 0.03627 0.06648 -2.83368 D17 -0.78423 0.00400 0.04275 0.05140 0.09255 -0.69168 D18 -0.88855 0.00196 0.02012 0.09010 0.11233 -0.77622 D19 1.20091 0.00121 0.01441 0.08359 0.10007 1.30098 D20 -2.99802 0.00083 0.00933 0.08391 0.09522 -2.90280 D21 0.26817 0.00384 0.03756 0.09508 0.12951 0.39767 D22 2.35762 0.00309 0.03185 0.08857 0.11725 2.47487 D23 -1.84131 0.00271 0.02677 0.08889 0.11240 -1.72891 D24 2.86827 -0.00235 -0.02954 -0.04533 -0.07368 2.79459 D25 -1.32545 -0.00310 -0.03525 -0.05183 -0.08594 -1.41139 D26 0.75880 -0.00348 -0.04033 -0.05152 -0.09079 0.66801 Item Value Threshold Converged? Maximum Force 0.015548 0.000450 NO RMS Force 0.003635 0.000300 NO Maximum Displacement 0.127124 0.001800 NO RMS Displacement 0.042276 0.001200 NO Predicted change in Energy=-7.340164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016543 -0.005052 0.061251 2 6 0 -0.126066 0.006875 1.513222 3 8 0 1.273010 0.032746 0.859123 4 1 0 1.784589 -0.796146 0.885480 5 6 0 -0.491230 -1.287928 2.195770 6 1 0 -1.564764 -1.439645 2.050621 7 1 0 0.030171 -2.149799 1.767923 8 1 0 -0.290255 -1.257875 3.268824 9 6 0 -0.424326 1.306153 2.209788 10 1 0 0.177152 2.122642 1.805344 11 1 0 -1.481432 1.536239 2.045442 12 1 0 -0.246344 1.239555 3.284997 13 1 0 -0.150733 -0.943112 -0.465787 14 1 0 -0.114023 0.913323 -0.504332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456145 0.000000 3 O 1.516897 1.544645 0.000000 4 H 2.132900 2.165527 0.974407 0.000000 5 C 2.535206 1.508553 2.577469 2.671716 0.000000 6 H 2.900454 2.109756 3.411827 3.604138 1.093874 7 H 2.741323 2.177275 2.670967 2.385176 1.094410 8 H 3.454419 2.169951 3.148993 3.193510 1.092126 9 C 2.549855 1.504090 2.515315 3.324569 2.594981 10 H 2.757981 2.157254 2.542420 3.456779 3.497306 11 H 2.908349 2.111689 3.354816 4.177610 2.996500 12 H 3.463292 2.161747 3.106394 3.745190 2.763069 13 H 1.084311 2.195350 2.175943 2.364951 2.705313 14 H 1.082959 2.211859 2.135014 2.908365 3.504047 6 7 8 9 10 6 H 0.000000 7 H 1.768631 0.000000 8 H 1.772408 1.775079 0.000000 9 C 2.977471 3.513604 2.777367 0.000000 10 H 3.972948 4.275131 3.713238 1.091790 0.000000 11 H 2.977054 3.993599 3.274544 1.094268 1.775505 12 H 3.231103 3.723666 2.497868 1.091872 1.774419 13 H 2.928879 2.545247 3.750448 3.506101 3.829411 14 H 3.764159 3.816629 4.356818 2.759901 2.623325 11 12 13 14 11 H 0.000000 12 H 1.774812 0.000000 13 H 3.771499 4.340686 0.000000 14 H 2.959591 3.805647 1.857198 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083720 -0.128485 0.756619 2 6 0 -0.199320 0.007646 0.081611 3 8 0 1.083104 -0.176215 -0.759527 4 1 0 1.427088 0.614735 -1.212895 5 6 0 -0.813563 1.384202 0.022204 6 1 0 -1.236491 1.593589 1.009042 7 1 0 -0.077590 2.163268 -0.199457 8 1 0 -1.616376 1.444604 -0.715754 9 6 0 -1.096404 -1.194879 -0.025443 10 1 0 -0.536211 -2.085575 -0.316732 11 1 0 -1.539584 -1.367591 0.960044 12 1 0 -1.901691 -1.036736 -0.745644 13 1 0 1.568370 0.761083 1.143292 14 1 0 1.401053 -1.088563 1.144368 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0896299 5.2533978 3.8170697 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 194.0910596864 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 93 RedAO= T EigKep= 3.62D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/513685/Gau-19899.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.006797 -0.000370 -0.007179 Ang= -1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.749624617 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005076558 -0.002972641 -0.005416289 2 6 -0.020860482 -0.003106671 0.013285139 3 8 0.011709570 0.014192894 -0.004019234 4 1 -0.000672270 -0.009358786 -0.000740008 5 6 0.004495781 0.001516775 0.002541866 6 1 -0.001724818 -0.000815032 0.000734509 7 1 -0.001211427 -0.001053175 -0.001894640 8 1 0.000436294 0.000946231 0.000178873 9 6 0.003726728 -0.000900176 0.001707152 10 1 -0.000690436 0.001250667 -0.001640930 11 1 -0.001460079 0.000503197 0.000469339 12 1 0.000314450 -0.000688781 0.000318843 13 1 -0.000088815 -0.000183571 -0.003120460 14 1 0.000948946 0.000669067 -0.002404160 ------------------------------------------------------------------- Cartesian Forces: Max 0.020860482 RMS 0.005370807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010793242 RMS 0.002606980 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.85D-03 DEPred=-7.34D-03 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 8.4853D-01 1.6442D+00 Trust test= 9.33D-01 RLast= 5.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00494 0.00523 0.01689 0.01926 0.03070 Eigenvalues --- 0.03379 0.04529 0.05377 0.05535 0.05972 Eigenvalues --- 0.05974 0.11670 0.12992 0.15656 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16112 0.16177 Eigenvalues --- 0.17841 0.19462 0.22829 0.24291 0.30111 Eigenvalues --- 0.30503 0.30660 0.32197 0.32232 0.32235 Eigenvalues --- 0.32249 0.32258 0.32266 0.32270 0.34726 Eigenvalues --- 0.43541 RFO step: Lambda=-3.44806596D-03 EMin= 4.94365784D-03 Quartic linear search produced a step of 0.16022. Iteration 1 RMS(Cart)= 0.04999417 RMS(Int)= 0.00193023 Iteration 2 RMS(Cart)= 0.00218545 RMS(Int)= 0.00109405 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00109405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75172 0.01079 -0.01911 0.05301 0.03260 2.78432 R2 2.86652 0.00219 0.00297 -0.00668 -0.00128 2.86524 R3 2.04905 0.00169 -0.00061 0.00348 0.00287 2.05193 R4 2.04650 0.00174 -0.00085 0.00367 0.00282 2.04931 R5 2.91896 0.01049 0.00900 0.04590 0.05378 2.97273 R6 2.85075 -0.00029 0.00020 -0.00198 -0.00178 2.84897 R7 2.84232 0.00016 -0.00021 -0.00052 -0.00073 2.84159 R8 1.84136 0.00759 -0.00661 0.01677 0.01016 1.85153 R9 2.06712 0.00171 -0.00041 0.00433 0.00392 2.07104 R10 2.06814 0.00099 -0.00105 0.00215 0.00110 2.06924 R11 2.06382 0.00028 -0.00147 -0.00032 -0.00180 2.06202 R12 2.06318 0.00116 -0.00138 0.00261 0.00123 2.06441 R13 2.06787 0.00145 -0.00028 0.00342 0.00314 2.07101 R14 2.06334 0.00041 -0.00151 0.00009 -0.00142 2.06192 A1 2.07424 0.00046 0.00405 0.01583 0.02037 2.09461 A2 2.10255 0.00171 0.00051 0.01548 0.01542 2.11797 A3 1.96322 0.00065 -0.00147 -0.00199 -0.00392 1.95930 A4 1.90720 -0.00136 0.00210 -0.02184 -0.01961 1.88758 A5 2.05857 -0.00199 -0.00582 -0.02026 -0.02665 2.03191 A6 2.05142 0.00130 0.01037 0.02482 0.03407 2.08549 A7 2.07576 0.00202 0.00765 0.01585 0.02106 2.09683 A8 2.01000 0.00176 -0.00857 -0.01898 -0.02884 1.98117 A9 1.94041 0.00031 -0.00617 -0.02085 -0.02860 1.91181 A10 2.07590 -0.00228 -0.00507 -0.00529 -0.01579 2.06011 A11 2.02568 -0.00429 -0.00942 -0.04539 -0.05525 1.97043 A12 2.03738 -0.00402 -0.00736 -0.03458 -0.04257 1.99481 A13 1.87189 0.00141 -0.00290 0.00627 0.00336 1.87526 A14 1.96463 0.00010 0.00049 0.00234 0.00281 1.96744 A15 1.95669 -0.00151 0.00249 -0.00851 -0.00603 1.95066 A16 1.88227 -0.00102 -0.00142 -0.00910 -0.01052 1.87175 A17 1.89103 -0.00018 -0.00037 -0.00282 -0.00318 1.88786 A18 1.89453 0.00118 0.00152 0.01128 0.01278 1.90731 A19 1.94465 0.00021 -0.00049 0.00334 0.00284 1.94749 A20 1.87931 0.00071 -0.00072 0.00074 0.00001 1.87932 A21 1.95092 -0.00103 0.00111 -0.00515 -0.00405 1.94687 A22 1.89581 -0.00069 -0.00100 -0.00656 -0.00756 1.88825 A23 1.89716 0.00084 0.00179 0.00914 0.01092 1.90808 A24 1.89462 -0.00006 -0.00080 -0.00192 -0.00272 1.89190 D1 -0.05237 0.00116 0.01339 0.03846 0.05353 0.00116 D2 -2.77071 -0.00085 -0.01061 -0.04871 -0.06104 -2.83175 D3 2.75529 0.00139 0.00790 0.07192 0.08164 2.83693 D4 0.03695 -0.00063 -0.01610 -0.01526 -0.03293 0.00402 D5 -0.10064 -0.00274 -0.01518 -0.03541 -0.04971 -0.15035 D6 -2.42202 0.00067 -0.00764 0.01386 0.00619 -2.41582 D7 0.06642 0.00223 0.02933 0.06382 0.09227 0.15869 D8 2.49344 0.00098 -0.00076 0.00968 0.00906 2.50250 D9 -1.33632 -0.00262 -0.01460 -0.10742 -0.12266 -1.45898 D10 0.73120 -0.00291 -0.01795 -0.11321 -0.13181 0.59939 D11 2.87320 -0.00242 -0.01377 -0.10302 -0.11742 2.75578 D12 -2.53253 0.00041 -0.01902 -0.08086 -0.09860 -2.63113 D13 -0.46501 0.00012 -0.02237 -0.08666 -0.10775 -0.57276 D14 1.67699 0.00061 -0.01820 -0.07646 -0.09336 1.58363 D15 1.38199 0.00047 0.01400 -0.01496 -0.00162 1.38038 D16 -2.83368 0.00018 0.01065 -0.02076 -0.01076 -2.84444 D17 -0.69168 0.00067 0.01483 -0.01057 0.00362 -0.68805 D18 -0.77622 0.00292 0.01800 0.10228 0.12041 -0.65581 D19 1.30098 0.00265 0.01603 0.09668 0.11284 1.41382 D20 -2.90280 0.00242 0.01526 0.09177 0.10715 -2.79564 D21 0.39767 -0.00060 0.02075 0.06949 0.08929 0.48696 D22 2.47487 -0.00088 0.01879 0.06388 0.08172 2.55659 D23 -1.72891 -0.00111 0.01801 0.05897 0.07603 -1.65288 D24 2.79459 -0.00001 -0.01181 0.00645 -0.00453 2.79006 D25 -1.41139 -0.00029 -0.01377 0.00084 -0.01211 -1.42350 D26 0.66801 -0.00051 -0.01455 -0.00407 -0.01779 0.65022 Item Value Threshold Converged? Maximum Force 0.010793 0.000450 NO RMS Force 0.002607 0.000300 NO Maximum Displacement 0.156265 0.001800 NO RMS Displacement 0.049760 0.001200 NO Predicted change in Energy=-2.317609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007717 0.000479 0.032624 2 6 0 -0.176190 0.007148 1.494483 3 8 0 1.268826 0.038336 0.873512 4 1 0 1.736723 -0.822162 0.897915 5 6 0 -0.496496 -1.281680 2.208075 6 1 0 -1.578593 -1.438461 2.133313 7 1 0 -0.010380 -2.150132 1.751466 8 1 0 -0.231737 -1.235221 3.265624 9 6 0 -0.441421 1.299397 2.216195 10 1 0 0.130644 2.124686 1.786000 11 1 0 -1.507527 1.528721 2.107155 12 1 0 -0.213703 1.218211 3.280196 13 1 0 -0.088684 -0.927629 -0.522673 14 1 0 -0.039972 0.916285 -0.546218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473397 0.000000 3 O 1.516220 1.573102 0.000000 4 H 2.101172 2.168614 0.979785 0.000000 5 C 2.575024 1.507610 2.576793 2.629628 0.000000 6 H 2.999970 2.112965 3.446131 3.591288 1.095948 7 H 2.753157 2.178851 2.682641 2.354660 1.094993 8 H 3.469377 2.164141 3.097714 3.106686 1.091176 9 C 2.580095 1.503703 2.513566 3.314089 2.581678 10 H 2.757116 2.159420 2.545771 3.471613 3.489238 11 H 2.989175 2.112583 3.383971 4.184982 2.988432 12 H 3.475431 2.157973 3.063025 3.693582 2.734752 13 H 1.085833 2.224946 2.173765 2.315449 2.783639 14 H 1.084450 2.238202 2.121175 2.874780 3.553251 6 7 8 9 10 6 H 0.000000 7 H 1.763965 0.000000 8 H 1.771286 1.782900 0.000000 9 C 2.965788 3.507281 2.751283 0.000000 10 H 3.967131 4.277283 3.689116 1.092440 0.000000 11 H 2.968148 3.987722 3.257156 1.095930 1.772546 12 H 3.199401 3.704604 2.453541 1.091121 1.781262 13 H 3.087886 2.583091 3.803455 3.547600 3.833367 14 H 3.884851 3.831859 4.381311 2.817598 2.632220 11 12 13 14 11 H 0.000000 12 H 1.773816 0.000000 13 H 3.868173 4.368303 0.000000 14 H 3.093410 3.842237 1.844707 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131756 -0.101631 0.737007 2 6 0 -0.206484 0.001555 0.129253 3 8 0 1.071772 -0.133183 -0.777697 4 1 0 1.364980 0.706654 -1.188404 5 6 0 -0.874766 1.349335 0.030383 6 1 0 -1.362597 1.545494 0.991968 7 1 0 -0.162801 2.162725 -0.144293 8 1 0 -1.638898 1.365898 -0.748394 9 6 0 -1.062988 -1.224910 -0.023410 10 1 0 -0.466485 -2.101381 -0.286867 11 1 0 -1.544785 -1.416637 0.942082 12 1 0 -1.841525 -1.079129 -0.773860 13 1 0 1.628743 0.788610 1.110512 14 1 0 1.524089 -1.052863 1.079445 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1331057 5.1616485 3.7806471 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.3616786415 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 93 RedAO= T EigKep= 3.78D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/513685/Gau-19899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999815 -0.003485 -0.006253 -0.017865 Ang= -2.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.751950109 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005427293 -0.000884867 0.003287249 2 6 -0.009181178 -0.001506674 0.006597027 3 8 0.010406951 0.004346087 -0.004036792 4 1 -0.000663779 -0.003212501 0.000362291 5 6 -0.000024032 0.000626425 -0.003458955 6 1 -0.000878190 -0.000355250 0.000935986 7 1 -0.000909951 -0.000678640 -0.001015766 8 1 0.000878536 0.000803126 0.000499226 9 6 -0.000551001 0.000022540 -0.003367414 10 1 -0.000576919 0.000688229 -0.000768381 11 1 -0.000893528 0.000362008 0.000709971 12 1 0.000774127 -0.000616217 0.000476919 13 1 -0.001485763 -0.000509203 -0.000417491 14 1 -0.002322566 0.000914937 0.000196131 ------------------------------------------------------------------- Cartesian Forces: Max 0.010406951 RMS 0.002960932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009082054 RMS 0.001566849 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.33D-03 DEPred=-2.32D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 1.4270D+00 1.2595D+00 Trust test= 1.00D+00 RLast= 4.20D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00385 0.00522 0.01848 0.02036 0.03012 Eigenvalues --- 0.04054 0.04449 0.05383 0.05557 0.05988 Eigenvalues --- 0.06000 0.11340 0.13024 0.15141 0.15996 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16134 Eigenvalues --- 0.17178 0.19947 0.22743 0.28335 0.28508 Eigenvalues --- 0.30515 0.30906 0.32191 0.32230 0.32234 Eigenvalues --- 0.32241 0.32254 0.32267 0.32340 0.34270 Eigenvalues --- 0.40870 RFO step: Lambda=-2.29297120D-03 EMin= 3.85414830D-03 Quartic linear search produced a step of 0.28813. Iteration 1 RMS(Cart)= 0.05728981 RMS(Int)= 0.00237486 Iteration 2 RMS(Cart)= 0.00238782 RMS(Int)= 0.00047291 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00047290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78432 -0.00312 0.00939 -0.02931 -0.02044 2.76388 R2 2.86524 0.00167 -0.00037 0.00068 0.00119 2.86643 R3 2.05193 0.00078 0.00083 0.00063 0.00146 2.05339 R4 2.04931 0.00077 0.00081 0.00050 0.00131 2.05063 R5 2.97273 0.00908 0.01549 0.06326 0.07840 3.05113 R6 2.84897 -0.00158 -0.00051 -0.00780 -0.00831 2.84066 R7 2.84159 -0.00080 -0.00021 -0.00482 -0.00503 2.83656 R8 1.85153 0.00251 0.00293 0.00247 0.00540 1.85693 R9 2.07104 0.00085 0.00113 0.00229 0.00342 2.07446 R10 2.06924 0.00056 0.00032 0.00040 0.00071 2.06995 R11 2.06202 0.00073 -0.00052 -0.00009 -0.00061 2.06141 R12 2.06441 0.00052 0.00035 0.00001 0.00036 2.06477 R13 2.07101 0.00087 0.00091 0.00216 0.00307 2.07408 R14 2.06192 0.00067 -0.00041 -0.00022 -0.00063 2.06129 A1 2.09461 -0.00118 0.00587 -0.00008 0.00555 2.10016 A2 2.11797 -0.00026 0.00444 -0.01470 -0.01201 2.10596 A3 1.95930 -0.00047 -0.00113 0.01860 0.01684 1.97615 A4 1.88758 -0.00049 -0.00565 0.02211 0.01694 1.90452 A5 2.03191 0.00048 -0.00768 -0.00841 -0.01701 2.01490 A6 2.08549 -0.00122 0.00982 0.00166 0.01146 2.09695 A7 2.09683 -0.00059 0.00607 -0.00578 -0.00107 2.09575 A8 1.98117 -0.00020 -0.00831 -0.00250 -0.01084 1.97033 A9 1.91181 -0.00019 -0.00824 -0.00198 -0.01044 1.90137 A10 2.06011 0.00182 -0.00455 0.00691 0.00091 2.06102 A11 1.97043 -0.00064 -0.01592 -0.03220 -0.04895 1.92148 A12 1.99481 -0.00092 -0.01226 -0.03850 -0.05143 1.94338 A13 1.87526 0.00113 0.00097 0.00630 0.00727 1.88253 A14 1.96744 0.00032 0.00081 0.00497 0.00579 1.97323 A15 1.95066 -0.00157 -0.00174 -0.01210 -0.01382 1.93684 A16 1.87175 -0.00064 -0.00303 -0.00745 -0.01050 1.86125 A17 1.88786 -0.00000 -0.00092 -0.00257 -0.00347 1.88438 A18 1.90731 0.00078 0.00368 0.01052 0.01423 1.92154 A19 1.94749 0.00032 0.00082 0.00448 0.00530 1.95280 A20 1.87932 0.00093 0.00000 0.00423 0.00422 1.88355 A21 1.94687 -0.00123 -0.00117 -0.00951 -0.01067 1.93620 A22 1.88825 -0.00052 -0.00218 -0.00519 -0.00737 1.88088 A23 1.90808 0.00050 0.00315 0.00736 0.01053 1.91861 A24 1.89190 0.00002 -0.00078 -0.00157 -0.00236 1.88954 D1 0.00116 0.00187 0.01542 0.04622 0.06214 0.06330 D2 -2.83175 0.00155 -0.01759 0.03469 0.01674 -2.81501 D3 2.83693 -0.00177 0.02352 -0.04451 -0.02032 2.81661 D4 0.00402 -0.00209 -0.00949 -0.05604 -0.06572 -0.06170 D5 -0.15035 -0.00138 -0.01432 -0.03581 -0.04971 -0.20006 D6 -2.41582 -0.00126 0.00178 -0.05677 -0.05423 -2.47005 D7 0.15869 -0.00021 0.02659 0.02675 0.05261 0.21130 D8 2.50250 0.00202 0.00261 0.03243 0.03451 2.53701 D9 -1.45898 -0.00104 -0.03534 -0.10891 -0.14450 -1.60348 D10 0.59939 -0.00092 -0.03798 -0.11116 -0.14937 0.45002 D11 2.75578 -0.00085 -0.03383 -0.10277 -0.13685 2.61893 D12 -2.63113 0.00022 -0.02841 -0.09846 -0.12653 -2.75766 D13 -0.57276 0.00034 -0.03105 -0.10071 -0.13140 -0.70415 D14 1.58363 0.00041 -0.02690 -0.09231 -0.11887 1.46475 D15 1.38038 -0.00114 -0.00047 -0.09983 -0.10040 1.27998 D16 -2.84444 -0.00102 -0.00310 -0.10208 -0.10527 -2.94970 D17 -0.68805 -0.00095 0.00104 -0.09369 -0.09274 -0.78080 D18 -0.65581 0.00068 0.03470 0.09112 0.12587 -0.52994 D19 1.41382 0.00081 0.03251 0.09001 0.12258 1.53640 D20 -2.79564 0.00070 0.03087 0.08522 0.11616 -2.67949 D21 0.48696 -0.00036 0.02573 0.07977 0.10520 0.59216 D22 2.55659 -0.00023 0.02354 0.07866 0.10191 2.65850 D23 -1.65288 -0.00035 0.02191 0.07386 0.09548 -1.55739 D24 2.79006 0.00089 -0.00131 0.08062 0.07955 2.86960 D25 -1.42350 0.00102 -0.00349 0.07952 0.07626 -1.34724 D26 0.65022 0.00090 -0.00513 0.07472 0.06983 0.72005 Item Value Threshold Converged? Maximum Force 0.009082 0.000450 NO RMS Force 0.001567 0.000300 NO Maximum Displacement 0.179688 0.001800 NO RMS Displacement 0.057256 0.001200 NO Predicted change in Energy=-1.427885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056454 0.004209 0.045684 2 6 0 -0.189100 0.005525 1.487504 3 8 0 1.312542 0.040316 0.895252 4 1 0 1.728092 -0.849753 0.921413 5 6 0 -0.506894 -1.279194 2.200353 6 1 0 -1.598475 -1.394432 2.216031 7 1 0 -0.105467 -2.162527 1.692005 8 1 0 -0.156781 -1.249620 3.233070 9 6 0 -0.460604 1.296718 2.203206 10 1 0 0.045768 2.140196 1.727836 11 1 0 -1.540723 1.486545 2.159238 12 1 0 -0.167635 1.230204 3.251805 13 1 0 -0.046818 -0.913010 -0.527690 14 1 0 -0.011152 0.922801 -0.528039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462581 0.000000 3 O 1.516848 1.614590 0.000000 4 H 2.071358 2.174301 0.982644 0.000000 5 C 2.570425 1.503213 2.598988 2.610607 0.000000 6 H 3.066821 2.115885 3.503851 3.610922 1.097758 7 H 2.726048 2.179281 2.738263 2.383092 1.095371 8 H 3.431762 2.150218 3.047661 3.009385 1.090853 9 C 2.567651 1.501041 2.536402 3.322758 2.576330 10 H 2.718858 2.160958 2.589866 3.524248 3.495845 11 H 3.035689 2.114600 3.439529 4.204242 2.952932 12 H 3.439839 2.147803 3.026565 3.653865 2.741848 13 H 1.086606 2.219225 2.186654 2.292206 2.790695 14 H 1.085145 2.221593 2.134643 2.875383 3.540998 6 7 8 9 10 6 H 0.000000 7 H 1.758876 0.000000 8 H 1.770260 1.791902 0.000000 9 C 2.921849 3.514801 2.763470 0.000000 10 H 3.928799 4.305529 3.714513 1.092632 0.000000 11 H 2.882116 3.948923 3.248848 1.097555 1.769272 12 H 3.163676 3.734630 2.479919 1.090786 1.787766 13 H 3.188638 2.547897 3.777396 3.537218 3.797109 14 H 3.926714 3.802202 4.345868 2.793120 2.564032 11 12 13 14 11 H 0.000000 12 H 1.773354 0.000000 13 H 3.899898 4.346556 0.000000 14 H 3.143065 3.795551 1.836157 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117617 -0.097214 0.738100 2 6 0 -0.215259 0.001375 0.144075 3 8 0 1.104120 -0.121082 -0.778500 4 1 0 1.375712 0.754493 -1.132329 5 6 0 -0.891000 1.338719 0.023512 6 1 0 -1.499251 1.491063 0.924564 7 1 0 -0.183937 2.174047 -0.022603 8 1 0 -1.556941 1.363234 -0.840132 9 6 0 -1.051780 -1.231904 -0.035867 10 1 0 -0.437427 -2.120329 -0.200532 11 1 0 -1.625967 -1.388013 0.886394 12 1 0 -1.755635 -1.108633 -0.860007 13 1 0 1.602071 0.784609 1.148473 14 1 0 1.490943 -1.047673 1.105246 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1415421 5.1179163 3.7650997 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.9732467791 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 93 RedAO= T EigKep= 3.80D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/513685/Gau-19899.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999922 -0.001980 0.011442 -0.004705 Ang= -1.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.753520058 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002920593 0.001019073 -0.002082365 2 6 -0.007258153 0.000106409 0.008397047 3 8 0.002654026 -0.001772711 -0.004784817 4 1 0.000846294 0.000534409 0.000832473 5 6 -0.000092646 -0.000125879 -0.003243104 6 1 -0.000099881 0.001029321 0.000586509 7 1 0.000144824 -0.000000393 -0.000093185 8 1 0.000537464 -0.000664053 0.001239825 9 6 -0.000371425 -0.000218777 -0.003040815 10 1 0.000136270 0.000195624 0.000065975 11 1 -0.000320921 -0.000718419 0.000358360 12 1 0.000619034 0.000597692 0.001019884 13 1 0.000377192 -0.000848808 0.000318807 14 1 -0.000092671 0.000866512 0.000425406 ------------------------------------------------------------------- Cartesian Forces: Max 0.008397047 RMS 0.002182515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004581563 RMS 0.000963151 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.57D-03 DEPred=-1.43D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-01 DXNew= 2.1182D+00 1.5396D+00 Trust test= 1.10D+00 RLast= 5.13D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.00522 0.01815 0.02110 0.02955 Eigenvalues --- 0.04220 0.04672 0.05411 0.05595 0.05992 Eigenvalues --- 0.06004 0.10955 0.12612 0.15145 0.15999 Eigenvalues --- 0.16000 0.16000 0.16006 0.16078 0.17043 Eigenvalues --- 0.17090 0.20258 0.21950 0.26999 0.29370 Eigenvalues --- 0.30535 0.30797 0.32173 0.32223 0.32233 Eigenvalues --- 0.32248 0.32254 0.32267 0.32331 0.34272 Eigenvalues --- 0.40826 RFO step: Lambda=-6.92794964D-04 EMin= 3.27255918D-03 Quartic linear search produced a step of 0.40695. Iteration 1 RMS(Cart)= 0.05087190 RMS(Int)= 0.00183511 Iteration 2 RMS(Cart)= 0.00188715 RMS(Int)= 0.00017376 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00017375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76388 0.00234 -0.00832 0.02219 0.01383 2.77771 R2 2.86643 -0.00036 0.00048 -0.01257 -0.01208 2.85434 R3 2.05339 0.00051 0.00060 0.00173 0.00233 2.05572 R4 2.05063 0.00051 0.00053 0.00175 0.00228 2.05291 R5 3.05113 0.00458 0.03190 0.02383 0.05578 3.10691 R6 2.84066 -0.00102 -0.00338 -0.00435 -0.00774 2.83293 R7 2.83656 -0.00090 -0.00205 -0.00398 -0.00602 2.83053 R8 1.85693 -0.00010 0.00220 -0.00103 0.00117 1.85810 R9 2.07446 -0.00000 0.00139 -0.00034 0.00106 2.07552 R10 2.06995 0.00010 0.00029 0.00013 0.00042 2.07037 R11 2.06141 0.00133 -0.00025 0.00525 0.00500 2.06641 R12 2.06477 0.00019 0.00015 0.00051 0.00066 2.06543 R13 2.07408 0.00018 0.00125 0.00039 0.00164 2.07572 R14 2.06129 0.00111 -0.00026 0.00434 0.00409 2.06537 A1 2.10016 -0.00035 0.00226 -0.00007 0.00200 2.10217 A2 2.10596 -0.00061 -0.00489 -0.00394 -0.00966 2.09630 A3 1.97615 -0.00121 0.00685 -0.01045 -0.00395 1.97220 A4 1.90452 -0.00019 0.00689 -0.00478 0.00246 1.90698 A5 2.01490 0.00083 -0.00692 0.00638 -0.00092 2.01398 A6 2.09695 0.00009 0.00466 -0.00499 -0.00036 2.09659 A7 2.09575 -0.00116 -0.00044 -0.00766 -0.00850 2.08725 A8 1.97033 -0.00019 -0.00441 -0.00125 -0.00555 1.96477 A9 1.90137 0.00048 -0.00425 0.00271 -0.00170 1.89967 A10 2.06102 0.00116 0.00037 0.01342 0.01364 2.07465 A11 1.92148 0.00134 -0.01992 0.01856 -0.00172 1.91976 A12 1.94338 0.00079 -0.02093 0.00046 -0.02070 1.92268 A13 1.88253 -0.00097 0.00296 -0.00975 -0.00679 1.87574 A14 1.97323 -0.00014 0.00236 0.00009 0.00244 1.97566 A15 1.93684 0.00093 -0.00562 0.00827 0.00264 1.93948 A16 1.86125 0.00072 -0.00427 0.00758 0.00331 1.86456 A17 1.88438 -0.00016 -0.00141 -0.00397 -0.00539 1.87900 A18 1.92154 -0.00041 0.00579 -0.00268 0.00310 1.92464 A19 1.95280 0.00015 0.00216 0.00197 0.00413 1.95693 A20 1.88355 -0.00077 0.00172 -0.00766 -0.00594 1.87761 A21 1.93620 0.00076 -0.00434 0.00672 0.00237 1.93857 A22 1.88088 0.00044 -0.00300 0.00503 0.00203 1.88291 A23 1.91861 -0.00053 0.00428 -0.00456 -0.00029 1.91832 A24 1.88954 -0.00006 -0.00096 -0.00171 -0.00267 1.88687 D1 0.06330 0.00043 0.02529 -0.00272 0.02257 0.08587 D2 -2.81501 -0.00016 0.00681 -0.00815 -0.00119 -2.81620 D3 2.81661 0.00024 -0.00827 0.00579 -0.00239 2.81422 D4 -0.06170 -0.00036 -0.02674 0.00036 -0.02616 -0.08785 D5 -0.20006 -0.00023 -0.02023 -0.01498 -0.03513 -0.23519 D6 -2.47005 -0.00021 -0.02207 -0.01108 -0.03277 -2.50283 D7 0.21130 -0.00130 0.02141 -0.03255 -0.01137 0.19993 D8 2.53701 0.00059 0.01404 -0.01253 0.00122 2.53823 D9 -1.60348 -0.00114 -0.05881 -0.06040 -0.11924 -1.72273 D10 0.45002 -0.00096 -0.06079 -0.05732 -0.11815 0.33187 D11 2.61893 -0.00089 -0.05569 -0.05438 -0.11011 2.50882 D12 -2.75766 0.00075 -0.05149 -0.04239 -0.09392 -2.85157 D13 -0.70415 0.00093 -0.05347 -0.03931 -0.09282 -0.79697 D14 1.46475 0.00101 -0.04837 -0.03637 -0.08478 1.37997 D15 1.27998 -0.00090 -0.04086 -0.05814 -0.09892 1.18106 D16 -2.94970 -0.00072 -0.04284 -0.05506 -0.09782 -3.04752 D17 -0.78080 -0.00065 -0.03774 -0.05213 -0.08978 -0.87058 D18 -0.52994 0.00089 0.05122 0.04774 0.09894 -0.43100 D19 1.53640 0.00104 0.04988 0.05022 0.10007 1.63648 D20 -2.67949 0.00092 0.04727 0.04733 0.09457 -2.58492 D21 0.59216 -0.00080 0.04281 0.03203 0.07484 0.66699 D22 2.65850 -0.00066 0.04147 0.03451 0.07597 2.73447 D23 -1.55739 -0.00077 0.03886 0.03162 0.07047 -1.48692 D24 2.86960 0.00046 0.03237 0.04509 0.07749 2.94710 D25 -1.34724 0.00060 0.03103 0.04757 0.07863 -1.26861 D26 0.72005 0.00049 0.02842 0.04468 0.07313 0.79318 Item Value Threshold Converged? Maximum Force 0.004582 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.165465 0.001800 NO RMS Displacement 0.050832 0.001200 NO Predicted change in Energy=-5.131717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088460 0.006358 0.051555 2 6 0 -0.198588 0.003902 1.493153 3 8 0 1.335620 0.037286 0.903087 4 1 0 1.735158 -0.860078 0.946868 5 6 0 -0.517490 -1.282012 2.194643 6 1 0 -1.610175 -1.345870 2.285548 7 1 0 -0.193027 -2.168722 1.638949 8 1 0 -0.099323 -1.293990 3.204955 9 6 0 -0.475479 1.298182 2.194390 10 1 0 -0.028924 2.150740 1.676376 11 1 0 -1.564254 1.442992 2.205811 12 1 0 -0.126044 1.266888 3.229500 13 1 0 -0.005981 -0.907575 -0.530853 14 1 0 0.019253 0.929878 -0.516317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469900 0.000000 3 O 1.510454 1.644107 0.000000 4 H 2.064924 2.187296 0.983264 0.000000 5 C 2.572916 1.499120 2.615852 2.609482 0.000000 6 H 3.115221 2.107688 3.535820 3.635837 1.098318 7 H 2.707403 2.177517 2.782935 2.430932 1.095594 8 H 3.416153 2.150498 3.021582 2.941523 1.093498 9 C 2.564874 1.497853 2.556835 3.331863 2.580536 10 H 2.692990 2.161312 2.631852 3.564995 3.505864 11 H 3.071840 2.108057 3.475971 4.216063 2.919158 12 H 3.425534 2.148325 3.010080 3.632970 2.778678 13 H 1.087838 2.228113 2.179184 2.284181 2.798245 14 H 1.086351 2.223254 2.131725 2.879094 3.539754 6 7 8 9 10 6 H 0.000000 7 H 1.761670 0.000000 8 H 1.769371 1.796194 0.000000 9 C 2.878689 3.522459 2.807506 0.000000 10 H 3.885579 4.322740 3.769306 1.092980 0.000000 11 H 2.790379 3.904622 3.261193 1.098422 1.771566 12 H 3.149634 3.786524 2.561135 1.092949 1.789642 13 H 3.270726 2.516648 3.756899 3.537335 3.771694 14 H 3.960367 3.780418 4.336763 2.779989 2.510125 11 12 13 14 11 H 0.000000 12 H 1.774092 0.000000 13 H 3.929721 4.345453 0.000000 14 H 3.190730 3.763752 1.837684 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111916 -0.098871 0.738440 2 6 0 -0.229917 0.001813 0.146872 3 8 0 1.128752 -0.112361 -0.771859 4 1 0 1.382541 0.774148 -1.113183 5 6 0 -0.898696 1.337632 0.021646 6 1 0 -1.594627 1.438375 0.865349 7 1 0 -0.198965 2.178245 0.085475 8 1 0 -1.483583 1.400651 -0.900131 9 6 0 -1.048830 -1.237685 -0.044410 10 1 0 -0.427497 -2.133383 -0.123629 11 1 0 -1.691700 -1.350192 0.839101 12 1 0 -1.692043 -1.151876 -0.923871 13 1 0 1.595321 0.779255 1.161060 14 1 0 1.473702 -1.053673 1.109414 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1395543 5.0782622 3.7353085 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.5175540753 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 93 RedAO= T EigKep= 3.92D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/513685/Gau-19899.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999965 -0.001870 0.007983 -0.001869 Ang= -0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.754110821 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001724053 0.000282127 0.000983799 2 6 -0.004241340 0.000958120 0.000220270 3 8 0.000255691 -0.002208884 -0.002170182 4 1 0.000910855 0.001517134 0.000138198 5 6 0.000375660 -0.000573858 -0.001172857 6 1 0.000191038 0.000588929 0.000432509 7 1 0.000311331 0.000441648 0.000370968 8 1 -0.000220686 -0.000458574 0.000162547 9 6 0.000523626 -0.000205174 -0.000842319 10 1 0.000132041 -0.000239667 0.000373973 11 1 0.000089822 -0.000514372 0.000220029 12 1 -0.000070862 0.000441327 0.000072886 13 1 -0.000302013 0.000017137 0.000699022 14 1 0.000320784 -0.000045893 0.000511157 ------------------------------------------------------------------- Cartesian Forces: Max 0.004241340 RMS 0.000995520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002197886 RMS 0.000533882 Search for a local minimum. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -5.91D-04 DEPred=-5.13D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 2.5893D+00 1.2120D+00 Trust test= 1.15D+00 RLast= 4.04D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00301 0.00522 0.01805 0.02177 0.02923 Eigenvalues --- 0.04242 0.04821 0.05384 0.05606 0.05983 Eigenvalues --- 0.06030 0.10453 0.11773 0.15113 0.15998 Eigenvalues --- 0.16000 0.16001 0.16016 0.16088 0.16496 Eigenvalues --- 0.17208 0.20454 0.21083 0.26982 0.29826 Eigenvalues --- 0.30531 0.30785 0.32176 0.32230 0.32233 Eigenvalues --- 0.32251 0.32262 0.32267 0.32323 0.34750 Eigenvalues --- 0.41205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.01819930D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.38523 -0.38523 Iteration 1 RMS(Cart)= 0.01882323 RMS(Int)= 0.00025020 Iteration 2 RMS(Cart)= 0.00025355 RMS(Int)= 0.00004497 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77771 -0.00135 0.00533 -0.00670 -0.00133 2.77638 R2 2.85434 -0.00088 -0.00465 -0.00617 -0.01091 2.84343 R3 2.05572 -0.00036 0.00090 -0.00130 -0.00041 2.05531 R4 2.05291 -0.00033 0.00088 -0.00116 -0.00029 2.05262 R5 3.10691 0.00220 0.02149 0.00986 0.03139 3.13831 R6 2.83293 -0.00024 -0.00298 -0.00013 -0.00311 2.82982 R7 2.83053 -0.00065 -0.00232 -0.00192 -0.00424 2.82629 R8 1.85810 -0.00101 0.00045 -0.00210 -0.00165 1.85645 R9 2.07552 -0.00019 0.00041 -0.00029 0.00012 2.07564 R10 2.07037 -0.00045 0.00016 -0.00163 -0.00146 2.06891 R11 2.06641 0.00007 0.00193 -0.00057 0.00136 2.06777 R12 2.06543 -0.00031 0.00025 -0.00109 -0.00084 2.06459 R13 2.07572 -0.00016 0.00063 -0.00032 0.00031 2.07603 R14 2.06537 0.00003 0.00157 -0.00053 0.00105 2.06642 A1 2.10217 -0.00035 0.00077 -0.00703 -0.00641 2.09576 A2 2.09630 -0.00042 -0.00372 0.00058 -0.00325 2.09305 A3 1.97220 -0.00038 -0.00152 0.00589 0.00437 1.97657 A4 1.90698 -0.00069 0.00095 -0.00394 -0.00294 1.90404 A5 2.01398 0.00057 -0.00035 0.00214 0.00170 2.01568 A6 2.09659 -0.00004 -0.00014 -0.00041 -0.00070 2.09589 A7 2.08725 -0.00003 -0.00327 0.00385 0.00048 2.08773 A8 1.96477 0.00008 -0.00214 -0.00312 -0.00524 1.95953 A9 1.89967 0.00006 -0.00065 -0.00272 -0.00341 1.89626 A10 2.07465 0.00015 0.00525 -0.00066 0.00454 2.07920 A11 1.91976 0.00103 -0.00066 0.00716 0.00649 1.92625 A12 1.92268 0.00105 -0.00798 0.01040 0.00248 1.92515 A13 1.87574 -0.00049 -0.00262 -0.00155 -0.00416 1.87158 A14 1.97566 -0.00016 0.00094 -0.00035 0.00059 1.97625 A15 1.93948 0.00074 0.00102 0.00290 0.00391 1.94339 A16 1.86456 0.00055 0.00127 0.00512 0.00640 1.87096 A17 1.87900 -0.00030 -0.00208 -0.00411 -0.00619 1.87280 A18 1.92464 -0.00036 0.00119 -0.00214 -0.00096 1.92368 A19 1.95693 0.00009 0.00159 0.00093 0.00251 1.95944 A20 1.87761 -0.00056 -0.00229 -0.00263 -0.00492 1.87269 A21 1.93857 0.00062 0.00091 0.00281 0.00372 1.94230 A22 1.88291 0.00037 0.00078 0.00327 0.00406 1.88697 A23 1.91832 -0.00040 -0.00011 -0.00204 -0.00217 1.91616 A24 1.88687 -0.00015 -0.00103 -0.00246 -0.00348 1.88339 D1 0.08587 0.00056 0.00870 0.01821 0.02684 0.11271 D2 -2.81620 0.00015 -0.00046 0.00506 0.00464 -2.81156 D3 2.81422 0.00012 -0.00092 0.00672 0.00577 2.81999 D4 -0.08785 -0.00029 -0.01008 -0.00643 -0.01642 -0.10427 D5 -0.23519 0.00035 -0.01353 0.01501 0.00141 -0.23378 D6 -2.50283 0.00047 -0.01262 0.01066 -0.00195 -2.50478 D7 0.19993 -0.00061 -0.00438 -0.00098 -0.00533 0.19460 D8 2.53823 -0.00028 0.00047 -0.00711 -0.00665 2.53158 D9 -1.72273 -0.00057 -0.04594 -0.00807 -0.05400 -1.77673 D10 0.33187 -0.00031 -0.04551 -0.00296 -0.04847 0.28340 D11 2.50882 -0.00032 -0.04242 -0.00379 -0.04620 2.46261 D12 -2.85157 0.00014 -0.03618 -0.00241 -0.03863 -2.89020 D13 -0.79697 0.00040 -0.03576 0.00270 -0.03310 -0.83007 D14 1.37997 0.00039 -0.03266 0.00187 -0.03083 1.34914 D15 1.18106 -0.00019 -0.03811 0.00560 -0.03247 1.14859 D16 -3.04752 0.00007 -0.03768 0.01071 -0.02694 -3.07446 D17 -0.87058 0.00006 -0.03459 0.00988 -0.02467 -0.89525 D18 -0.43100 0.00035 0.03811 0.00592 0.04403 -0.38698 D19 1.63648 0.00050 0.03855 0.00880 0.04734 1.68381 D20 -2.58492 0.00034 0.03643 0.00582 0.04224 -2.54268 D21 0.66699 -0.00035 0.02883 0.00088 0.02975 0.69674 D22 2.73447 -0.00020 0.02927 0.00376 0.03306 2.76753 D23 -1.48692 -0.00036 0.02715 0.00078 0.02795 -1.45897 D24 2.94710 -0.00003 0.02985 -0.00709 0.02276 2.96986 D25 -1.26861 0.00013 0.03029 -0.00421 0.02607 -1.24254 D26 0.79318 -0.00003 0.02817 -0.00719 0.02097 0.81415 Item Value Threshold Converged? Maximum Force 0.002198 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.058328 0.001800 NO RMS Displacement 0.018815 0.001200 NO Predicted change in Energy=-1.030653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102089 0.005903 0.055774 2 6 0 -0.207642 0.004208 1.491951 3 8 0 1.344944 0.036574 0.903377 4 1 0 1.747053 -0.858373 0.953059 5 6 0 -0.523183 -1.282321 2.190312 6 1 0 -1.613884 -1.327636 2.311793 7 1 0 -0.223893 -2.167811 1.620256 8 1 0 -0.082740 -1.310476 3.191575 9 6 0 -0.481278 1.297976 2.190614 10 1 0 -0.055973 2.153068 1.659985 11 1 0 -1.571825 1.425859 2.225919 12 1 0 -0.111379 1.279480 3.219487 13 1 0 0.000809 -0.908225 -0.524777 14 1 0 0.036109 0.929752 -0.511658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469197 0.000000 3 O 1.504679 1.660720 0.000000 4 H 2.063492 2.203472 0.982390 0.000000 5 C 2.570357 1.497475 2.624040 2.620020 0.000000 6 H 3.132492 2.103204 3.549558 3.655443 1.098380 7 H 2.697944 2.175867 2.799014 2.458539 1.094820 8 H 3.405916 2.152375 3.014743 2.926345 1.094217 9 C 2.562677 1.495607 2.565774 3.338689 2.580637 10 H 2.684920 2.160749 2.648504 3.580423 3.507340 11 H 3.086712 2.102568 3.490955 4.225262 2.904334 12 H 3.417111 2.149410 3.005005 3.627793 2.791346 13 H 1.087624 2.223326 2.176917 2.288198 2.790380 14 H 1.086200 2.220472 2.124415 2.875781 3.536484 6 7 8 9 10 6 H 0.000000 7 H 1.765274 0.000000 8 H 1.765988 1.795548 0.000000 9 C 2.862048 3.521823 2.822194 0.000000 10 H 3.868752 4.324324 3.787166 1.092536 0.000000 11 H 2.755154 3.885642 3.261502 1.098587 1.773957 12 H 3.143006 3.801844 2.590265 1.093502 1.788372 13 H 3.290785 2.497642 3.738991 3.531724 3.761372 14 H 3.973682 3.769291 4.329744 2.775887 2.494196 11 12 13 14 11 H 0.000000 12 H 1.772430 0.000000 13 H 3.935409 4.337989 0.000000 14 H 3.213394 3.750400 1.838363 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106978 -0.097093 0.738150 2 6 0 -0.236842 0.001501 0.152514 3 8 0 1.142065 -0.111854 -0.766047 4 1 0 1.395644 0.772415 -1.110803 5 6 0 -0.900664 1.336980 0.017355 6 1 0 -1.631284 1.421263 0.833155 7 1 0 -0.205506 2.176857 0.117315 8 1 0 -1.453468 1.413591 -0.923841 9 6 0 -1.048461 -1.238586 -0.048227 10 1 0 -0.427851 -2.136535 -0.094780 11 1 0 -1.720716 -1.332383 0.815583 12 1 0 -1.665361 -1.167876 -0.948328 13 1 0 1.579256 0.782332 1.169995 14 1 0 1.466699 -1.051644 1.111330 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1490122 5.0620569 3.7239778 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.4098877893 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 93 RedAO= T EigKep= 3.95D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/513685/Gau-19899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 0.000296 0.004193 -0.000446 Ang= 0.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.754246383 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001053814 0.000151325 0.000456221 2 6 -0.002169555 0.000954389 0.000426618 3 8 -0.000047037 -0.001425188 -0.001329752 4 1 0.000668947 0.000808483 -0.000017923 5 6 0.000170139 -0.000358993 -0.000150592 6 1 0.000090625 0.000019773 0.000081604 7 1 0.000111414 0.000156284 0.000194164 8 1 -0.000207688 -0.000023361 -0.000117449 9 6 0.000460106 -0.000074109 0.000156951 10 1 -0.000009705 -0.000113427 0.000126884 11 1 0.000050512 -0.000022781 0.000038020 12 1 -0.000210478 0.000032380 -0.000113004 13 1 0.000015402 0.000078723 0.000166748 14 1 0.000023504 -0.000183498 0.000081511 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169555 RMS 0.000551640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001313380 RMS 0.000281412 Search for a local minimum. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.36D-04 DEPred=-1.03D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.5893D+00 4.8684D-01 Trust test= 1.32D+00 RLast= 1.62D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00331 0.00522 0.01771 0.02142 0.02965 Eigenvalues --- 0.03962 0.04747 0.05351 0.05516 0.05849 Eigenvalues --- 0.06046 0.08839 0.11511 0.15082 0.15995 Eigenvalues --- 0.16000 0.16001 0.16016 0.16084 0.16530 Eigenvalues --- 0.17219 0.20045 0.20714 0.27069 0.29794 Eigenvalues --- 0.30516 0.31056 0.32193 0.32233 0.32237 Eigenvalues --- 0.32255 0.32261 0.32267 0.32416 0.34697 Eigenvalues --- 0.40908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-7.15729296D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71640 -0.89321 0.17681 Iteration 1 RMS(Cart)= 0.00619176 RMS(Int)= 0.00004447 Iteration 2 RMS(Cart)= 0.00003634 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77638 -0.00019 -0.00340 0.00536 0.00195 2.77833 R2 2.84343 -0.00055 -0.00568 -0.00526 -0.01090 2.83253 R3 2.05531 -0.00016 -0.00070 0.00026 -0.00044 2.05487 R4 2.05262 -0.00020 -0.00061 -0.00005 -0.00065 2.05197 R5 3.13831 0.00131 0.01263 0.01141 0.02401 3.16232 R6 2.82982 0.00015 -0.00086 0.00002 -0.00084 2.82898 R7 2.82629 -0.00011 -0.00198 -0.00022 -0.00219 2.82409 R8 1.85645 -0.00046 -0.00139 -0.00016 -0.00155 1.85490 R9 2.07564 -0.00008 -0.00010 0.00004 -0.00006 2.07558 R10 2.06891 -0.00020 -0.00112 -0.00003 -0.00115 2.06776 R11 2.06777 -0.00019 0.00009 -0.00018 -0.00009 2.06768 R12 2.06459 -0.00015 -0.00072 -0.00005 -0.00077 2.06383 R13 2.07603 -0.00005 -0.00007 0.00026 0.00019 2.07622 R14 2.06642 -0.00018 0.00003 -0.00020 -0.00017 2.06625 A1 2.09576 0.00009 -0.00494 0.00143 -0.00361 2.09215 A2 2.09305 -0.00027 -0.00062 -0.00193 -0.00257 2.09048 A3 1.97657 -0.00026 0.00383 -0.00304 0.00089 1.97746 A4 1.90404 -0.00021 -0.00254 0.00347 0.00087 1.90491 A5 2.01568 0.00008 0.00138 -0.00154 -0.00020 2.01548 A6 2.09589 0.00000 -0.00044 -0.00211 -0.00261 2.09328 A7 2.08773 0.00024 0.00184 0.00163 0.00341 2.09114 A8 1.95953 0.00005 -0.00277 -0.00024 -0.00305 1.95648 A9 1.89626 0.00026 -0.00214 -0.00092 -0.00298 1.89328 A10 2.07920 -0.00019 0.00084 0.00173 0.00251 2.08170 A11 1.92625 0.00057 0.00495 0.00415 0.00913 1.93538 A12 1.92515 0.00077 0.00543 0.00431 0.00976 1.93492 A13 1.87158 0.00003 -0.00178 0.00139 -0.00039 1.87119 A14 1.97625 0.00001 -0.00001 0.00097 0.00096 1.97721 A15 1.94339 0.00008 0.00234 -0.00174 0.00059 1.94398 A16 1.87096 0.00006 0.00400 -0.00078 0.00322 1.87418 A17 1.87280 -0.00011 -0.00348 -0.00050 -0.00398 1.86883 A18 1.92368 -0.00007 -0.00124 0.00063 -0.00060 1.92308 A19 1.95944 0.00003 0.00107 0.00075 0.00182 1.96126 A20 1.87269 -0.00003 -0.00247 0.00078 -0.00169 1.87100 A21 1.94230 0.00010 0.00225 -0.00082 0.00142 1.94372 A22 1.88697 0.00002 0.00255 -0.00122 0.00133 1.88830 A23 1.91616 -0.00004 -0.00150 0.00131 -0.00019 1.91597 A24 1.88339 -0.00009 -0.00202 -0.00091 -0.00293 1.88046 D1 0.11271 0.00020 0.01523 0.00018 0.01538 0.12809 D2 -2.81156 -0.00004 0.00354 -0.00657 -0.00309 -2.81464 D3 2.81999 -0.00003 0.00456 -0.00555 -0.00099 2.81900 D4 -0.10427 -0.00027 -0.00714 -0.01229 -0.01946 -0.12373 D5 -0.23378 0.00015 0.00722 -0.00096 0.00623 -0.22755 D6 -2.50478 0.00044 0.00439 0.00064 0.00503 -2.49975 D7 0.19460 -0.00026 -0.00181 -0.00588 -0.00767 0.18693 D8 2.53158 -0.00025 -0.00498 -0.00452 -0.00947 2.52211 D9 -1.77673 -0.00029 -0.01760 -0.00303 -0.02062 -1.79735 D10 0.28340 -0.00019 -0.01384 -0.00252 -0.01634 0.26706 D11 2.46261 -0.00021 -0.01363 -0.00231 -0.01592 2.44669 D12 -2.89020 0.00025 -0.01107 0.00371 -0.00734 -2.89754 D13 -0.83007 0.00035 -0.00730 0.00422 -0.00306 -0.83313 D14 1.34914 0.00033 -0.00709 0.00443 -0.00265 1.34650 D15 1.14859 0.00000 -0.00577 0.00367 -0.00213 1.14646 D16 -3.07446 0.00010 -0.00200 0.00419 0.00215 -3.07231 D17 -0.89525 0.00008 -0.00180 0.00439 0.00256 -0.89268 D18 -0.38698 0.00020 0.01405 0.00334 0.01743 -0.36955 D19 1.68381 0.00022 0.01622 0.00278 0.01903 1.70285 D20 -2.54268 0.00015 0.01354 0.00169 0.01526 -2.52742 D21 0.69674 -0.00022 0.00808 -0.00314 0.00493 0.70166 D22 2.76753 -0.00019 0.01025 -0.00371 0.00653 2.77406 D23 -1.45897 -0.00026 0.00757 -0.00480 0.00276 -1.45621 D24 2.96986 -0.00006 0.00260 -0.00285 -0.00028 2.96958 D25 -1.24254 -0.00004 0.00478 -0.00342 0.00132 -1.24121 D26 0.81415 -0.00011 0.00209 -0.00451 -0.00245 0.81171 Item Value Threshold Converged? Maximum Force 0.001313 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.024642 0.001800 NO RMS Displacement 0.006189 0.001200 NO Predicted change in Energy=-3.446698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107796 0.003631 0.057197 2 6 0 -0.215637 0.005382 1.491408 3 8 0 1.348548 0.036857 0.897531 4 1 0 1.760093 -0.852765 0.949333 5 6 0 -0.527585 -1.282216 2.188461 6 1 0 -1.617357 -1.325732 2.318365 7 1 0 -0.230974 -2.166632 1.616509 8 1 0 -0.083410 -1.312541 3.187961 9 6 0 -0.482640 1.298541 2.191278 10 1 0 -0.059897 2.153856 1.659795 11 1 0 -1.573098 1.425894 2.233710 12 1 0 -0.109107 1.279977 3.218738 13 1 0 0.003836 -0.911842 -0.520313 14 1 0 0.038639 0.925566 -0.512306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470230 0.000000 3 O 1.498910 1.673427 0.000000 4 H 2.063833 2.221210 0.981570 0.000000 5 C 2.568930 1.497031 2.631792 2.636919 0.000000 6 H 3.139465 2.102508 3.559776 3.674931 1.098349 7 H 2.693745 2.175668 2.804850 2.477039 1.094212 8 H 3.401551 2.152370 3.019511 2.936214 1.094172 9 C 2.565094 1.494446 2.572718 3.346700 2.581150 10 H 2.686989 2.160683 2.654515 3.585651 3.507822 11 H 3.096037 2.100373 3.500116 4.236989 2.903275 12 H 3.416350 2.149328 3.009669 3.632175 2.793104 13 H 1.087390 2.221822 2.172225 2.290805 2.785147 14 H 1.085854 2.219519 2.119742 2.874414 3.533985 6 7 8 9 10 6 H 0.000000 7 H 1.766854 0.000000 8 H 1.763339 1.794634 0.000000 9 C 2.861913 3.521523 2.823209 0.000000 10 H 3.868712 4.324091 3.788371 1.092131 0.000000 11 H 2.753284 3.884389 3.260183 1.098689 1.774566 12 H 3.142484 3.802776 2.592827 1.093410 1.787846 13 H 3.295097 2.489104 3.730880 3.532022 3.762372 14 H 3.977859 3.763805 4.326198 2.778526 2.497284 11 12 13 14 11 H 0.000000 12 H 1.770549 0.000000 13 H 3.941621 4.335589 0.000000 14 H 3.223139 3.750750 1.837755 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105001 -0.094835 0.737349 2 6 0 -0.242509 0.001542 0.157258 3 8 0 1.151649 -0.117169 -0.760669 4 1 0 1.412085 0.760050 -1.115833 5 6 0 -0.899768 1.338790 0.012766 6 1 0 -1.640455 1.425701 0.819116 7 1 0 -0.203522 2.176483 0.116747 8 1 0 -1.444190 1.415571 -0.933237 9 6 0 -1.052697 -1.237070 -0.049640 10 1 0 -0.434503 -2.136580 -0.087949 11 1 0 -1.734891 -1.325936 0.807000 12 1 0 -1.661905 -1.168008 -0.954981 13 1 0 1.573057 0.786575 1.169156 14 1 0 1.460975 -1.047072 1.118933 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1568249 5.0435910 3.7108834 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.2793785484 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 93 RedAO= T EigKep= 3.99D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/513685/Gau-19899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.001357 0.002146 0.000909 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.754298693 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255874 0.000127081 0.000754140 2 6 -0.000906794 -0.000000510 0.000049769 3 8 0.000445280 -0.000047650 -0.000430788 4 1 0.000144927 0.000018260 -0.000112585 5 6 0.000288029 0.000141394 0.000417265 6 1 -0.000097472 -0.000097193 -0.000207360 7 1 -0.000019094 -0.000024946 -0.000036176 8 1 -0.000059237 0.000058820 -0.000031466 9 6 0.000238536 -0.000184942 0.000243831 10 1 -0.000020882 0.000016944 -0.000099923 11 1 -0.000070463 0.000119458 -0.000127165 12 1 -0.000086403 -0.000134812 -0.000040588 13 1 -0.000144061 0.000038969 -0.000104834 14 1 0.000031760 -0.000030874 -0.000274119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906794 RMS 0.000247791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756396 RMS 0.000135866 Search for a local minimum. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -5.23D-05 DEPred=-3.45D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 2.5893D+00 1.8616D-01 Trust test= 1.52D+00 RLast= 6.21D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00414 0.00521 0.01477 0.01912 0.02951 Eigenvalues --- 0.03668 0.04846 0.05277 0.05383 0.05972 Eigenvalues --- 0.06051 0.07465 0.11891 0.15259 0.15997 Eigenvalues --- 0.16000 0.16010 0.16076 0.16096 0.16739 Eigenvalues --- 0.17205 0.19027 0.20825 0.27086 0.29751 Eigenvalues --- 0.30497 0.31111 0.32198 0.32232 0.32236 Eigenvalues --- 0.32254 0.32267 0.32274 0.32403 0.34775 Eigenvalues --- 0.41206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-2.45747052D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42682 -0.16754 -0.45831 0.19902 Iteration 1 RMS(Cart)= 0.00559788 RMS(Int)= 0.00003896 Iteration 2 RMS(Cart)= 0.00002125 RMS(Int)= 0.00003410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77833 -0.00027 -0.00226 0.00170 -0.00059 2.77774 R2 2.83253 -0.00008 -0.00508 -0.00080 -0.00579 2.82674 R3 2.05487 0.00004 -0.00076 0.00076 0.00000 2.05487 R4 2.05197 0.00012 -0.00081 0.00104 0.00023 2.05220 R5 3.16232 0.00076 0.00729 0.00770 0.01494 3.17725 R6 2.82898 -0.00002 0.00038 -0.00102 -0.00064 2.82834 R7 2.82409 -0.00018 -0.00084 -0.00096 -0.00180 2.82229 R8 1.85490 0.00004 -0.00132 0.00075 -0.00057 1.85433 R9 2.07558 0.00008 -0.00021 0.00050 0.00029 2.07587 R10 2.06776 0.00003 -0.00095 0.00062 -0.00033 2.06743 R11 2.06768 -0.00005 -0.00068 0.00052 -0.00016 2.06752 R12 2.06383 0.00005 -0.00068 0.00058 -0.00010 2.06373 R13 2.07622 0.00008 -0.00016 0.00058 0.00042 2.07664 R14 2.06625 -0.00006 -0.00062 0.00036 -0.00026 2.06599 A1 2.09215 -0.00007 -0.00360 0.00088 -0.00275 2.08940 A2 2.09048 0.00014 -0.00002 0.00088 0.00088 2.09136 A3 1.97746 -0.00005 0.00230 -0.00020 0.00219 1.97965 A4 1.90491 -0.00009 -0.00088 0.00105 0.00009 1.90500 A5 2.01548 -0.00015 0.00054 -0.00292 -0.00239 2.01309 A6 2.09328 0.00013 -0.00122 0.00134 0.00013 2.09341 A7 2.09114 0.00003 0.00327 -0.00210 0.00115 2.09229 A8 1.95648 0.00011 -0.00156 -0.00023 -0.00183 1.95465 A9 1.89328 0.00005 -0.00182 0.00077 -0.00096 1.89232 A10 2.08170 -0.00016 -0.00047 0.00093 0.00041 2.08211 A11 1.93538 0.00010 0.00592 -0.00306 0.00290 1.93827 A12 1.93492 0.00010 0.00893 -0.00306 0.00587 1.94078 A13 1.87119 -0.00003 0.00011 -0.00091 -0.00080 1.87039 A14 1.97721 -0.00002 0.00008 -0.00002 0.00006 1.97727 A15 1.94398 -0.00001 0.00074 -0.00004 0.00071 1.94469 A16 1.87418 -0.00007 0.00238 -0.00257 -0.00020 1.87399 A17 1.86883 0.00008 -0.00223 0.00175 -0.00048 1.86835 A18 1.92308 0.00005 -0.00112 0.00172 0.00060 1.92367 A19 1.96126 -0.00006 0.00061 -0.00039 0.00021 1.96147 A20 1.87100 0.00006 -0.00082 0.00028 -0.00054 1.87046 A21 1.94372 -0.00012 0.00110 -0.00109 0.00002 1.94374 A22 1.88830 -0.00006 0.00122 -0.00184 -0.00062 1.88768 A23 1.91597 0.00013 -0.00059 0.00199 0.00140 1.91737 A24 1.88046 0.00005 -0.00162 0.00103 -0.00059 1.87987 D1 0.12809 0.00018 0.00903 0.00325 0.01229 0.14038 D2 -2.81464 0.00012 0.00012 0.00218 0.00222 -2.81242 D3 2.81900 -0.00004 0.00155 -0.00039 0.00118 2.82018 D4 -0.12373 -0.00010 -0.00736 -0.00146 -0.00890 -0.13263 D5 -0.22755 -0.00006 0.01002 -0.00402 0.00599 -0.22156 D6 -2.49975 0.00025 0.00816 -0.00078 0.00738 -2.49237 D7 0.18693 0.00007 -0.00239 0.00344 0.00105 0.18799 D8 2.52211 -0.00000 -0.00601 0.00519 -0.00079 2.52132 D9 -1.79735 0.00005 0.00093 0.00183 0.00276 -1.79459 D10 0.26706 -0.00006 0.00397 -0.00196 0.00202 0.26909 D11 2.44669 -0.00002 0.00314 0.00029 0.00343 2.45012 D12 -2.89754 0.00017 0.00554 0.00435 0.00993 -2.88762 D13 -0.83313 0.00006 0.00859 0.00056 0.00919 -0.82394 D14 1.34650 0.00010 0.00775 0.00281 0.01060 1.35709 D15 1.14646 0.00013 0.01036 0.00255 0.01286 1.15932 D16 -3.07231 0.00002 0.01340 -0.00124 0.01212 -3.06019 D17 -0.89268 0.00006 0.01257 0.00101 0.01353 -0.87915 D18 -0.36955 0.00007 -0.00083 0.00167 0.00087 -0.36868 D19 1.70285 0.00000 0.00048 -0.00064 -0.00012 1.70273 D20 -2.52742 0.00003 -0.00136 0.00017 -0.00115 -2.52857 D21 0.70166 -0.00008 -0.00508 -0.00073 -0.00583 0.69583 D22 2.77406 -0.00016 -0.00376 -0.00303 -0.00682 2.76724 D23 -1.45621 -0.00013 -0.00560 -0.00222 -0.00785 -1.46406 D24 2.96958 -0.00001 -0.00964 0.00055 -0.00910 2.96048 D25 -1.24121 -0.00009 -0.00832 -0.00175 -0.01009 -1.25130 D26 0.81171 -0.00005 -0.01016 -0.00094 -0.01112 0.80059 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.017093 0.001800 NO RMS Displacement 0.005599 0.001200 NO Predicted change in Energy=-1.154783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108584 0.003344 0.058937 2 6 0 -0.219706 0.005852 1.491724 3 8 0 1.350663 0.036396 0.891822 4 1 0 1.766341 -0.851158 0.940288 5 6 0 -0.528123 -1.281680 2.189740 6 1 0 -1.618590 -1.330482 2.313056 7 1 0 -0.223796 -2.165548 1.621339 8 1 0 -0.090475 -1.307598 3.192146 9 6 0 -0.482424 1.298260 2.192571 10 1 0 -0.054480 2.152590 1.663782 11 1 0 -1.572657 1.430562 2.231196 12 1 0 -0.113523 1.275612 3.221475 13 1 0 -0.001113 -0.912106 -0.517549 14 1 0 0.038506 0.923933 -0.512859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469918 0.000000 3 O 1.495844 1.681331 0.000000 4 H 2.062792 2.232248 0.981269 0.000000 5 C 2.568463 1.496692 2.636618 2.647837 0.000000 6 H 3.137399 2.101726 3.564369 3.684020 1.098503 7 H 2.693636 2.175270 2.803512 2.480343 1.094037 8 H 3.402233 2.152507 3.028975 2.954144 1.094086 9 C 2.564857 1.493494 2.577684 3.353379 2.580346 10 H 2.687262 2.159951 2.654925 3.586270 3.506449 11 H 3.095518 2.099308 3.504771 4.245185 2.906721 12 H 3.416087 2.148395 3.017744 3.641545 2.788568 13 H 1.087390 2.219822 2.171009 2.291920 2.782757 14 H 1.085977 2.219887 2.117217 2.871933 3.534096 6 7 8 9 10 6 H 0.000000 7 H 1.766709 0.000000 8 H 1.763082 1.794795 0.000000 9 C 2.866299 3.520108 2.818380 0.000000 10 H 3.872956 4.321665 3.782868 1.092078 0.000000 11 H 2.762639 3.888876 3.258498 1.098910 1.774301 12 H 3.143593 3.796601 2.583479 1.093273 1.788571 13 H 3.286882 2.489085 3.731787 3.530174 3.762103 14 H 3.976701 3.764107 4.327058 2.780439 2.501202 11 12 13 14 11 H 0.000000 12 H 1.770236 0.000000 13 H 3.938710 4.333480 0.000000 14 H 3.222166 3.753937 1.836473 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102865 -0.093353 0.736918 2 6 0 -0.245683 0.001147 0.159727 3 8 0 1.158335 -0.116781 -0.757714 4 1 0 1.423651 0.758017 -1.114400 5 6 0 -0.902329 1.337766 0.010212 6 1 0 -1.638889 1.429525 0.820006 7 1 0 -0.205140 2.175384 0.106341 8 1 0 -1.452008 1.409673 -0.933031 9 6 0 -1.053005 -1.237435 -0.051622 10 1 0 -0.433225 -2.135587 -0.094400 11 1 0 -1.733423 -1.331461 0.806162 12 1 0 -1.664652 -1.164947 -0.954882 13 1 0 1.565568 0.788820 1.172915 14 1 0 1.460349 -1.043917 1.121597 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1641217 5.0314528 3.7038078 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.2096801567 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 93 RedAO= T EigKep= 4.02D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/513685/Gau-19899.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000248 0.001018 -0.000390 Ang= 0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -232.754317325 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107964 0.000042796 0.000138517 2 6 -0.000404993 -0.000331450 0.000393293 3 8 0.000709702 0.000416108 -0.000150522 4 1 -0.000115878 -0.000256977 0.000002425 5 6 0.000157103 0.000260874 0.000304431 6 1 -0.000140550 -0.000088996 -0.000213976 7 1 -0.000045519 -0.000103752 -0.000070973 8 1 0.000014703 0.000057359 -0.000056645 9 6 0.000184088 -0.000071279 0.000223558 10 1 -0.000015313 0.000059553 -0.000079731 11 1 -0.000077844 0.000080702 -0.000151658 12 1 -0.000035627 -0.000031206 0.000012864 13 1 0.000000373 -0.000023834 -0.000182095 14 1 -0.000122281 -0.000009898 -0.000169488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709702 RMS 0.000203436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452429 RMS 0.000097864 Search for a local minimum. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.86D-05 DEPred=-1.15D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 2.5893D+00 1.3176D-01 Trust test= 1.61D+00 RLast= 4.39D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00305 0.00523 0.01048 0.02009 0.02965 Eigenvalues --- 0.03619 0.05102 0.05338 0.05413 0.06054 Eigenvalues --- 0.06138 0.06725 0.11618 0.15398 0.15995 Eigenvalues --- 0.16008 0.16023 0.16093 0.16179 0.16726 Eigenvalues --- 0.17214 0.18719 0.20907 0.27460 0.29976 Eigenvalues --- 0.30660 0.31243 0.32189 0.32230 0.32235 Eigenvalues --- 0.32252 0.32268 0.32286 0.32353 0.35136 Eigenvalues --- 0.42030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-1.21526134D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73203 -0.50852 -0.61392 0.46371 -0.07331 Iteration 1 RMS(Cart)= 0.00645906 RMS(Int)= 0.00003460 Iteration 2 RMS(Cart)= 0.00003069 RMS(Int)= 0.00001924 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77774 0.00010 0.00154 -0.00194 -0.00039 2.77735 R2 2.82674 0.00023 -0.00330 0.00145 -0.00188 2.82486 R3 2.05487 0.00012 0.00023 0.00016 0.00039 2.05526 R4 2.05220 0.00009 0.00030 0.00003 0.00033 2.05253 R5 3.17725 0.00045 0.00813 0.00207 0.01022 3.18748 R6 2.82834 -0.00012 -0.00001 -0.00102 -0.00103 2.82731 R7 2.82229 0.00003 -0.00059 -0.00022 -0.00081 2.82148 R8 1.85433 0.00018 -0.00003 0.00011 0.00008 1.85441 R9 2.07587 0.00012 0.00023 0.00036 0.00059 2.07646 R10 2.06743 0.00011 0.00010 0.00011 0.00022 2.06765 R11 2.06752 -0.00005 -0.00030 -0.00005 -0.00035 2.06718 R12 2.06373 0.00008 0.00013 0.00005 0.00018 2.06391 R13 2.07664 0.00008 0.00035 0.00012 0.00047 2.07711 R14 2.06599 0.00000 -0.00034 0.00017 -0.00017 2.06582 A1 2.08940 -0.00000 -0.00017 -0.00008 -0.00019 2.08921 A2 2.09136 0.00010 0.00063 -0.00041 0.00021 2.09157 A3 1.97965 0.00001 -0.00020 0.00093 0.00066 1.98031 A4 1.90500 0.00002 0.00159 0.00018 0.00179 1.90679 A5 2.01309 -0.00013 -0.00252 -0.00046 -0.00296 2.01013 A6 2.09341 0.00002 -0.00024 0.00048 0.00028 2.09369 A7 2.09229 -0.00002 0.00080 -0.00068 0.00014 2.09243 A8 1.95465 0.00006 -0.00039 0.00059 0.00022 1.95487 A9 1.89232 -0.00003 -0.00016 -0.00087 -0.00107 1.89125 A10 2.08211 -0.00000 0.00009 0.00017 0.00030 2.08241 A11 1.93827 -0.00012 0.00150 -0.00216 -0.00068 1.93760 A12 1.94078 -0.00015 0.00399 -0.00407 -0.00011 1.94067 A13 1.87039 -0.00005 0.00045 -0.00171 -0.00126 1.86912 A14 1.97727 0.00003 0.00021 -0.00014 0.00007 1.97733 A15 1.94469 -0.00006 -0.00068 0.00122 0.00054 1.94523 A16 1.87399 -0.00009 -0.00168 -0.00022 -0.00190 1.87209 A17 1.86835 0.00012 0.00078 0.00073 0.00151 1.86986 A18 1.92367 0.00004 0.00091 0.00006 0.00096 1.92464 A19 1.96147 -0.00003 -0.00012 -0.00008 -0.00020 1.96128 A20 1.87046 -0.00003 0.00071 -0.00184 -0.00113 1.86932 A21 1.94374 0.00001 -0.00095 0.00185 0.00090 1.94464 A22 1.88768 -0.00005 -0.00160 -0.00004 -0.00164 1.88603 A23 1.91737 0.00004 0.00181 -0.00040 0.00141 1.91878 A24 1.87987 0.00005 0.00008 0.00046 0.00053 1.88041 D1 0.14038 0.00001 0.00362 0.00093 0.00457 0.14496 D2 -2.81242 0.00003 -0.00096 0.00108 0.00015 -2.81227 D3 2.82018 -0.00011 -0.00179 -0.00150 -0.00329 2.81688 D4 -0.13263 -0.00010 -0.00637 -0.00135 -0.00772 -0.14034 D5 -0.22156 -0.00016 0.00265 -0.00404 -0.00137 -0.22293 D6 -2.49237 -0.00000 0.00488 -0.00433 0.00058 -2.49179 D7 0.18799 0.00006 0.00030 0.00074 0.00103 0.18902 D8 2.52132 0.00009 -0.00001 0.00072 0.00068 2.52201 D9 -1.79459 0.00011 0.00975 0.00074 0.01050 -1.78409 D10 0.26909 -0.00001 0.00809 -0.00073 0.00737 0.27646 D11 2.45012 0.00002 0.00892 0.00022 0.00914 2.45926 D12 -2.88762 0.00011 0.01382 -0.00002 0.01379 -2.87383 D13 -0.82394 -0.00001 0.01216 -0.00149 0.01066 -0.81329 D14 1.35709 0.00002 0.01299 -0.00054 0.01243 1.36952 D15 1.15932 0.00009 0.01436 0.00051 0.01488 1.17420 D16 -3.06019 -0.00003 0.01270 -0.00096 0.01175 -3.04844 D17 -0.87915 0.00000 0.01352 -0.00002 0.01352 -0.86564 D18 -0.36868 0.00002 -0.00540 -0.00041 -0.00583 -0.37451 D19 1.70273 -0.00007 -0.00698 -0.00169 -0.00868 1.69405 D20 -2.52857 -0.00002 -0.00698 -0.00123 -0.00823 -2.53679 D21 0.69583 -0.00002 -0.00930 -0.00044 -0.00973 0.68610 D22 2.76724 -0.00012 -0.01087 -0.00172 -0.01258 2.75466 D23 -1.46406 -0.00007 -0.01088 -0.00126 -0.01213 -1.47618 D24 2.96048 0.00004 -0.00993 -0.00030 -0.01023 2.95025 D25 -1.25130 -0.00006 -0.01150 -0.00158 -0.01307 -1.26438 D26 0.80059 -0.00001 -0.01151 -0.00112 -0.01262 0.78797 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.017224 0.001800 NO RMS Displacement 0.006460 0.001200 NO Predicted change in Energy=-5.443579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107291 0.003114 0.060350 2 6 0 -0.221180 0.005724 1.492881 3 8 0 1.352543 0.037037 0.886655 4 1 0 1.768335 -0.850612 0.933160 5 6 0 -0.527286 -1.281353 2.191588 6 1 0 -1.618926 -1.335879 2.304465 7 1 0 -0.214682 -2.165037 1.627187 8 1 0 -0.097812 -1.302535 3.197434 9 6 0 -0.480777 1.297956 2.194301 10 1 0 -0.045555 2.150864 1.668965 11 1 0 -1.570791 1.436239 2.224265 12 1 0 -0.119865 1.271802 3.225858 13 1 0 -0.004797 -0.912015 -0.516575 14 1 0 0.032708 0.922672 -0.512867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469710 0.000000 3 O 1.494852 1.686741 0.000000 4 H 2.061484 2.237135 0.981309 0.000000 5 C 2.568019 1.496148 2.640977 2.653122 0.000000 6 H 3.131897 2.100538 3.567171 3.686394 1.098813 7 H 2.694350 2.174922 2.802447 2.478254 1.094152 8 H 3.404127 2.152269 3.039356 2.968783 1.093902 9 C 2.564408 1.493065 2.580875 3.356386 2.579730 10 H 2.687719 2.159507 2.652347 3.583359 3.505041 11 H 3.090685 2.098271 3.506115 4.248106 2.911232 12 H 3.417837 2.148587 3.027292 3.650535 2.784655 13 H 1.087596 2.219680 2.170742 2.291178 2.782724 14 H 1.086153 2.219973 2.117776 2.871922 3.533469 6 7 8 9 10 6 H 0.000000 7 H 1.765817 0.000000 8 H 1.764169 1.795339 0.000000 9 C 2.871342 3.519197 2.813449 0.000000 10 H 3.877722 4.319415 3.776892 1.092175 0.000000 11 H 2.773695 3.894190 3.258467 1.099159 1.773525 12 H 3.145814 3.791649 2.574589 1.093184 1.789465 13 H 3.277703 2.491953 3.735641 3.529784 3.762907 14 H 3.970681 3.764967 4.328385 2.780875 2.504990 11 12 13 14 11 H 0.000000 12 H 1.770710 0.000000 13 H 3.934315 4.334524 0.000000 14 H 3.213542 3.758089 1.835074 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101027 -0.090858 0.737073 2 6 0 -0.247707 0.001207 0.160454 3 8 0 1.163280 -0.116435 -0.756263 4 1 0 1.428875 0.758521 -1.112464 5 6 0 -0.905589 1.336281 0.008040 6 1 0 -1.633971 1.432565 0.825095 7 1 0 -0.207990 2.174765 0.094461 8 1 0 -1.463492 1.402568 -0.930561 9 6 0 -1.051871 -1.238579 -0.052834 10 1 0 -0.429197 -2.134454 -0.103144 11 1 0 -1.725222 -1.339588 0.810037 12 1 0 -1.670443 -1.163608 -0.951054 13 1 0 1.561466 0.791981 1.174630 14 1 0 1.458576 -1.039579 1.126708 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1670617 5.0226424 3.6992505 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.1460976568 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 93 RedAO= T EigKep= 4.03D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/513685/Gau-19899.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000342 0.000432 -0.000739 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -232.754327436 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221216 -0.000000097 -0.000239295 2 6 -0.000109413 -0.000307738 0.000481469 3 8 0.000536916 0.000341883 -0.000110316 4 1 -0.000164787 -0.000165233 0.000016671 5 6 0.000022347 0.000102630 0.000047772 6 1 -0.000054341 -0.000017806 -0.000068317 7 1 -0.000008830 -0.000053608 -0.000006611 8 1 -0.000000643 -0.000019447 -0.000014666 9 6 -0.000015141 0.000031291 -0.000009736 10 1 0.000021847 0.000024129 -0.000005272 11 1 -0.000046826 0.000040480 -0.000052426 12 1 -0.000003386 0.000019407 -0.000009203 13 1 0.000037088 -0.000020176 -0.000033596 14 1 0.000006384 0.000024287 0.000003527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536916 RMS 0.000150759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262255 RMS 0.000066287 Search for a local minimum. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.01D-05 DEPred=-5.44D-06 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 2.5893D+00 1.4989D-01 Trust test= 1.86D+00 RLast= 5.00D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00522 0.01067 0.02020 0.02991 Eigenvalues --- 0.03560 0.04607 0.05352 0.05439 0.05921 Eigenvalues --- 0.06064 0.06126 0.11696 0.15173 0.15976 Eigenvalues --- 0.16006 0.16032 0.16090 0.16186 0.16629 Eigenvalues --- 0.17205 0.19353 0.20937 0.27094 0.30084 Eigenvalues --- 0.30608 0.31530 0.32186 0.32206 0.32237 Eigenvalues --- 0.32250 0.32267 0.32292 0.32335 0.35021 Eigenvalues --- 0.41285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-5.09751310D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53530 -0.36022 -0.28569 -0.01554 0.18677 RFO-DIIS coefs: -0.06061 Iteration 1 RMS(Cart)= 0.00388924 RMS(Int)= 0.00001771 Iteration 2 RMS(Cart)= 0.00001081 RMS(Int)= 0.00001416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77735 0.00019 0.00048 -0.00020 0.00029 2.77764 R2 2.82486 0.00017 -0.00017 -0.00007 -0.00026 2.82460 R3 2.05526 0.00003 0.00045 -0.00026 0.00019 2.05545 R4 2.05253 0.00002 0.00047 -0.00033 0.00014 2.05267 R5 3.18748 0.00026 0.00485 0.00141 0.00627 3.19375 R6 2.82731 -0.00002 -0.00065 0.00007 -0.00057 2.82674 R7 2.82148 0.00007 -0.00034 0.00018 -0.00016 2.82133 R8 1.85441 0.00008 0.00039 -0.00031 0.00009 1.85449 R9 2.07646 0.00005 0.00042 -0.00003 0.00039 2.07685 R10 2.06765 0.00004 0.00040 -0.00021 0.00019 2.06783 R11 2.06718 -0.00001 -0.00007 -0.00016 -0.00023 2.06694 R12 2.06391 0.00003 0.00031 -0.00019 0.00012 2.06403 R13 2.07711 0.00005 0.00036 0.00001 0.00037 2.07748 R14 2.06582 -0.00001 -0.00000 -0.00016 -0.00016 2.06565 A1 2.08921 -0.00004 0.00074 -0.00037 0.00040 2.08961 A2 2.09157 0.00005 0.00038 -0.00034 0.00002 2.09159 A3 1.98031 -0.00000 -0.00015 0.00001 -0.00019 1.98012 A4 1.90679 -0.00003 0.00140 -0.00130 0.00013 1.90692 A5 2.01013 0.00000 -0.00225 0.00090 -0.00134 2.00879 A6 2.09369 0.00001 0.00053 -0.00024 0.00030 2.09399 A7 2.09243 -0.00009 -0.00068 -0.00056 -0.00123 2.09120 A8 1.95487 0.00005 0.00046 0.00037 0.00085 1.95572 A9 1.89125 -0.00006 -0.00009 -0.00004 -0.00016 1.89108 A10 2.08241 0.00008 0.00021 0.00070 0.00093 2.08333 A11 1.93760 -0.00011 -0.00179 -0.00013 -0.00193 1.93566 A12 1.94067 -0.00017 -0.00168 -0.00085 -0.00254 1.93812 A13 1.86912 -0.00004 -0.00066 -0.00043 -0.00110 1.86803 A14 1.97733 0.00003 0.00001 0.00024 0.00025 1.97759 A15 1.94523 0.00003 0.00001 0.00079 0.00080 1.94603 A16 1.87209 -0.00003 -0.00202 0.00072 -0.00130 1.87078 A17 1.86986 0.00003 0.00162 -0.00072 0.00090 1.87076 A18 1.92464 -0.00003 0.00100 -0.00065 0.00034 1.92498 A19 1.96128 -0.00001 -0.00034 0.00012 -0.00022 1.96106 A20 1.86932 0.00000 -0.00025 -0.00026 -0.00051 1.86881 A21 1.94464 0.00003 0.00000 0.00076 0.00077 1.94540 A22 1.88603 -0.00002 -0.00152 0.00054 -0.00099 1.88505 A23 1.91878 -0.00002 0.00128 -0.00087 0.00041 1.91919 A24 1.88041 0.00001 0.00078 -0.00029 0.00049 1.88090 D1 0.14496 -0.00003 0.00088 -0.00005 0.00084 0.14580 D2 -2.81227 -0.00001 0.00015 0.00057 0.00075 -2.81152 D3 2.81688 -0.00001 -0.00232 0.00062 -0.00171 2.81518 D4 -0.14034 0.00002 -0.00305 0.00124 -0.00179 -0.14213 D5 -0.22293 -0.00010 -0.00268 -0.00086 -0.00354 -0.22647 D6 -2.49179 -0.00007 -0.00069 -0.00098 -0.00166 -2.49345 D7 0.18902 0.00001 0.00157 -0.00085 0.00071 0.18972 D8 2.52201 0.00012 0.00219 0.00038 0.00255 2.52456 D9 -1.78409 0.00005 0.00797 -0.00086 0.00710 -1.77698 D10 0.27646 0.00001 0.00506 -0.00012 0.00493 0.28139 D11 2.45926 0.00002 0.00641 -0.00017 0.00624 2.46550 D12 -2.87383 0.00005 0.00911 -0.00062 0.00847 -2.86535 D13 -0.81329 0.00001 0.00620 0.00012 0.00631 -0.80698 D14 1.36952 0.00002 0.00755 0.00007 0.00761 1.37713 D15 1.17420 0.00000 0.00855 -0.00161 0.00696 1.18116 D16 -3.04844 -0.00004 0.00564 -0.00087 0.00479 -3.04365 D17 -0.86564 -0.00002 0.00699 -0.00092 0.00609 -0.85954 D18 -0.37451 -0.00000 -0.00446 -0.00125 -0.00573 -0.38024 D19 1.69405 -0.00003 -0.00668 -0.00069 -0.00739 1.68666 D20 -2.53679 0.00000 -0.00589 -0.00078 -0.00668 -2.54347 D21 0.68610 -0.00005 -0.00599 -0.00167 -0.00765 0.67845 D22 2.75466 -0.00008 -0.00822 -0.00110 -0.00931 2.74535 D23 -1.47618 -0.00005 -0.00743 -0.00119 -0.00861 -1.48479 D24 2.95025 0.00003 -0.00521 -0.00054 -0.00575 2.94451 D25 -1.26438 0.00000 -0.00744 0.00002 -0.00740 -1.27178 D26 0.78797 0.00004 -0.00664 -0.00007 -0.00670 0.78127 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.010565 0.001800 NO RMS Displacement 0.003890 0.001200 NO Predicted change in Energy=-2.388964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106169 0.003348 0.061455 2 6 0 -0.221090 0.005280 1.494421 3 8 0 1.354251 0.037499 0.883219 4 1 0 1.768099 -0.851170 0.928536 5 6 0 -0.526271 -1.281681 2.193095 6 1 0 -1.618604 -1.338827 2.299827 7 1 0 -0.209656 -2.165322 1.630674 8 1 0 -0.101603 -1.301194 3.200880 9 6 0 -0.479988 1.297998 2.195025 10 1 0 -0.040079 2.149709 1.671521 11 1 0 -1.569916 1.439700 2.218674 12 1 0 -0.124622 1.271053 3.228394 13 1 0 -0.006816 -0.911244 -0.516332 14 1 0 0.029333 0.922831 -0.511721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469861 0.000000 3 O 1.494714 1.690060 0.000000 4 H 2.060108 2.238438 0.981355 0.000000 5 C 2.568106 1.495844 2.644309 2.654917 0.000000 6 H 3.128351 2.099606 3.569161 3.686191 1.099021 7 H 2.695426 2.174904 2.803018 2.476188 1.094250 8 H 3.406022 2.152477 3.046828 2.976887 1.093780 9 C 2.563556 1.492982 2.583432 3.358097 2.580095 10 H 2.687111 2.159330 2.650850 3.581453 3.504691 11 H 3.086416 2.097960 3.507187 4.249104 2.914750 12 H 3.419041 2.148988 3.034561 3.657263 2.783813 13 H 1.087696 2.220148 2.170567 2.289449 2.783533 14 H 1.086225 2.220184 2.117801 2.871364 3.533356 6 7 8 9 10 6 H 0.000000 7 H 1.765217 0.000000 8 H 1.764824 1.795533 0.000000 9 C 2.874070 3.519397 2.812600 0.000000 10 H 3.880257 4.318554 3.775110 1.092240 0.000000 11 H 2.780139 3.897721 3.260854 1.099356 1.773102 12 H 3.147331 3.790595 2.572497 1.093097 1.789703 13 H 3.272833 2.494692 3.738812 3.529320 3.762611 14 H 3.966812 3.766120 4.329763 2.779682 2.505313 11 12 13 14 11 H 0.000000 12 H 1.771115 0.000000 13 H 3.930710 4.335812 0.000000 14 H 3.206214 3.759444 1.834437 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099433 -0.089115 0.737586 2 6 0 -0.249082 0.001283 0.159807 3 8 0 1.166987 -0.114845 -0.755379 4 1 0 1.430862 0.761676 -1.109128 5 6 0 -0.908833 1.335043 0.006963 6 1 0 -1.632638 1.432118 0.828261 7 1 0 -0.212002 2.174721 0.089123 8 1 0 -1.471386 1.399105 -0.928871 9 6 0 -1.049963 -1.240472 -0.053799 10 1 0 -0.424312 -2.134051 -0.109175 11 1 0 -1.718172 -1.346661 0.812690 12 1 0 -1.673371 -1.165374 -0.948553 13 1 0 1.558418 0.793912 1.176537 14 1 0 1.457369 -1.037118 1.128810 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1662796 5.0171363 3.6954272 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.0894488029 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 93 RedAO= T EigKep= 4.04D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/513685/Gau-19899.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000019 0.000362 -0.000890 Ang= -0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -232.754330819 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109491 -0.000041308 -0.000237283 2 6 -0.000083996 -0.000089625 0.000162874 3 8 0.000236273 0.000106362 -0.000012921 4 1 -0.000065785 -0.000038796 0.000035944 5 6 -0.000018552 0.000009783 -0.000101084 6 1 0.000007283 0.000029926 0.000023780 7 1 0.000024776 0.000005807 0.000018332 8 1 -0.000001514 -0.000025596 0.000020674 9 6 -0.000048897 0.000017570 -0.000068438 10 1 0.000036323 -0.000007922 0.000018832 11 1 0.000011111 -0.000012959 0.000000026 12 1 0.000005626 0.000028370 0.000013584 13 1 0.000009543 -0.000016390 0.000044020 14 1 -0.000002699 0.000034777 0.000081661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237283 RMS 0.000072522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109148 RMS 0.000030090 Search for a local minimum. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -3.38D-06 DEPred=-2.39D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 2.5893D+00 9.3334D-02 Trust test= 1.42D+00 RLast= 3.11D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00241 0.00518 0.00957 0.02055 0.02994 Eigenvalues --- 0.03593 0.03665 0.05332 0.05375 0.06016 Eigenvalues --- 0.06078 0.06278 0.12047 0.14562 0.15972 Eigenvalues --- 0.16006 0.16044 0.16106 0.16215 0.16778 Eigenvalues --- 0.17210 0.19048 0.20831 0.25980 0.29944 Eigenvalues --- 0.30534 0.31501 0.32192 0.32238 0.32249 Eigenvalues --- 0.32259 0.32262 0.32299 0.32375 0.34808 Eigenvalues --- 0.40900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-7.02403272D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52641 -0.44509 -0.36659 0.33033 0.06048 RFO-DIIS coefs: -0.13542 0.02988 Iteration 1 RMS(Cart)= 0.00102063 RMS(Int)= 0.00000795 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77764 0.00005 -0.00018 0.00044 0.00025 2.77789 R2 2.82460 0.00011 0.00008 0.00019 0.00029 2.82489 R3 2.05545 -0.00001 -0.00000 -0.00003 -0.00003 2.05542 R4 2.05267 -0.00001 -0.00009 0.00007 -0.00002 2.05264 R5 3.19375 0.00008 0.00260 -0.00025 0.00234 3.19609 R6 2.82674 -0.00004 -0.00034 0.00001 -0.00033 2.82641 R7 2.82133 0.00000 -0.00000 -0.00012 -0.00012 2.82121 R8 1.85449 0.00001 -0.00007 0.00008 0.00002 1.85451 R9 2.07685 -0.00001 0.00015 -0.00010 0.00005 2.07690 R10 2.06783 -0.00001 -0.00001 -0.00001 -0.00002 2.06781 R11 2.06694 0.00002 -0.00011 0.00016 0.00005 2.06700 R12 2.06403 -0.00000 -0.00003 0.00004 0.00000 2.06404 R13 2.07748 -0.00001 0.00011 -0.00008 0.00003 2.07751 R14 2.06565 0.00001 -0.00005 0.00007 0.00003 2.06568 A1 2.08961 -0.00004 0.00008 -0.00014 -0.00008 2.08952 A2 2.09159 -0.00003 -0.00039 -0.00036 -0.00076 2.09083 A3 1.98012 0.00000 -0.00005 0.00005 0.00003 1.98015 A4 1.90692 -0.00003 -0.00016 -0.00006 -0.00022 1.90670 A5 2.00879 0.00006 -0.00007 0.00050 0.00042 2.00922 A6 2.09399 -0.00002 -0.00004 0.00010 0.00005 2.09404 A7 2.09120 -0.00004 -0.00051 -0.00009 -0.00062 2.09059 A8 1.95572 -0.00000 0.00046 -0.00034 0.00012 1.95584 A9 1.89108 -0.00004 -0.00034 0.00011 -0.00021 1.89087 A10 2.08333 0.00006 0.00058 0.00003 0.00059 2.08392 A11 1.93566 -0.00003 -0.00075 0.00019 -0.00056 1.93510 A12 1.93812 -0.00006 -0.00170 -0.00008 -0.00177 1.93635 A13 1.86803 -0.00002 -0.00070 0.00027 -0.00043 1.86759 A14 1.97759 -0.00000 0.00016 -0.00004 0.00012 1.97771 A15 1.94603 0.00003 0.00063 -0.00020 0.00042 1.94645 A16 1.87078 0.00003 -0.00006 0.00027 0.00021 1.87100 A17 1.87076 -0.00001 0.00006 -0.00027 -0.00020 1.87056 A18 1.92498 -0.00002 -0.00013 -0.00002 -0.00016 1.92482 A19 1.96106 -0.00001 0.00003 -0.00018 -0.00015 1.96090 A20 1.86881 -0.00001 -0.00063 0.00049 -0.00014 1.86868 A21 1.94540 0.00004 0.00086 -0.00048 0.00037 1.94578 A22 1.88505 0.00002 -0.00005 0.00019 0.00015 1.88519 A23 1.91919 -0.00003 -0.00030 0.00004 -0.00026 1.91893 A24 1.88090 -0.00001 0.00005 -0.00001 0.00004 1.88093 D1 0.14580 -0.00001 0.00016 0.00043 0.00058 0.14638 D2 -2.81152 -0.00001 0.00016 0.00022 0.00036 -2.81115 D3 2.81518 0.00000 -0.00087 0.00057 -0.00029 2.81489 D4 -0.14213 0.00001 -0.00086 0.00036 -0.00051 -0.14264 D5 -0.22647 -0.00001 -0.00220 0.00007 -0.00214 -0.22860 D6 -2.49345 -0.00008 -0.00193 -0.00061 -0.00255 -2.49599 D7 0.18972 -0.00001 -0.00041 -0.00001 -0.00042 0.18931 D8 2.52456 0.00003 0.00046 -0.00016 0.00031 2.52486 D9 -1.77698 -0.00000 0.00074 -0.00079 -0.00005 -1.77703 D10 0.28139 0.00002 0.00030 -0.00030 0.00000 0.28139 D11 2.46550 0.00001 0.00074 -0.00052 0.00023 2.46573 D12 -2.86535 -0.00002 0.00115 -0.00074 0.00041 -2.86494 D13 -0.80698 -0.00000 0.00071 -0.00025 0.00046 -0.80652 D14 1.37713 -0.00001 0.00115 -0.00047 0.00069 1.37782 D15 1.18116 -0.00002 0.00064 -0.00059 0.00004 1.18120 D16 -3.04365 0.00000 0.00020 -0.00009 0.00010 -3.04356 D17 -0.85954 -0.00000 0.00064 -0.00032 0.00032 -0.85922 D18 -0.38024 -0.00002 -0.00126 -0.00081 -0.00206 -0.38230 D19 1.68666 -0.00001 -0.00170 -0.00037 -0.00206 1.68460 D20 -2.54347 -0.00000 -0.00154 -0.00036 -0.00189 -2.54536 D21 0.67845 -0.00002 -0.00203 -0.00068 -0.00271 0.67573 D22 2.74535 -0.00001 -0.00247 -0.00024 -0.00271 2.74264 D23 -1.48479 -0.00000 -0.00231 -0.00023 -0.00254 -1.48733 D24 2.94451 -0.00001 -0.00118 -0.00104 -0.00223 2.94228 D25 -1.27178 0.00000 -0.00162 -0.00059 -0.00222 -1.27400 D26 0.78127 0.00001 -0.00146 -0.00058 -0.00205 0.77922 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004034 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-2.976246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105976 0.003432 0.061679 2 6 0 -0.221188 0.005048 1.494804 3 8 0 1.354973 0.037743 0.882319 4 1 0 1.767704 -0.851424 0.928267 5 6 0 -0.525864 -1.281926 2.193303 6 1 0 -1.618235 -1.338983 2.299959 7 1 0 -0.209070 -2.165479 1.630871 8 1 0 -0.101452 -1.301735 3.201219 9 6 0 -0.480013 1.298001 2.194867 10 1 0 -0.038286 2.149148 1.671974 11 1 0 -1.569874 1.440656 2.216539 12 1 0 -0.126446 1.271196 3.228871 13 1 0 -0.007305 -0.911004 -0.516270 14 1 0 0.028287 0.923304 -0.510734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469996 0.000000 3 O 1.494865 1.691299 0.000000 4 H 2.059877 2.238348 0.981364 0.000000 5 C 2.568109 1.495670 2.645326 2.654450 0.000000 6 H 3.128079 2.099151 3.570020 3.685626 1.099047 7 H 2.695513 2.174821 2.803702 2.475485 1.094237 8 H 3.406347 2.152643 3.048388 2.977051 1.093807 9 C 2.563159 1.492919 2.584223 3.358056 2.580334 10 H 2.686626 2.159168 2.650049 3.580242 3.504537 11 H 3.085047 2.097815 3.507569 4.248848 2.915982 12 H 3.419408 2.149208 3.036827 3.658702 2.783948 13 H 1.087681 2.220206 2.170708 2.289300 2.783572 14 H 1.086212 2.219823 2.117761 2.871577 3.532978 6 7 8 9 10 6 H 0.000000 7 H 1.765367 0.000000 8 H 1.764735 1.795446 0.000000 9 C 2.874070 3.519545 2.813304 0.000000 10 H 3.880420 4.318201 3.775073 1.092242 0.000000 11 H 2.781311 3.898590 3.262908 1.099371 1.773211 12 H 3.146641 3.790932 2.573202 1.093111 1.789553 13 H 3.272523 2.494921 3.739152 3.528940 3.762167 14 H 3.965977 3.766084 4.329691 2.778317 2.504264 11 12 13 14 11 H 0.000000 12 H 1.771163 0.000000 13 H 3.929399 4.336159 0.000000 14 H 3.203091 3.758938 1.834661 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098912 -0.088543 0.737876 2 6 0 -0.249606 0.001315 0.159678 3 8 0 1.168223 -0.114098 -0.755162 4 1 0 1.430382 0.763275 -1.108100 5 6 0 -0.909882 1.334609 0.006730 6 1 0 -1.633894 1.430844 0.827980 7 1 0 -0.213586 2.174693 0.089104 8 1 0 -1.472529 1.398798 -0.929070 9 6 0 -1.049053 -1.241251 -0.054146 10 1 0 -0.422112 -2.133806 -0.111445 11 1 0 -1.715785 -1.349222 0.813280 12 1 0 -1.673912 -1.166442 -0.947929 13 1 0 1.557094 0.794560 1.177477 14 1 0 1.456333 -1.036696 1.129173 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1653369 5.0157864 3.6943886 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.0706106046 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 93 RedAO= T EigKep= 4.05D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/513685/Gau-19899.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000076 0.000171 -0.000353 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -232.754331329 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060838 -0.000034093 -0.000033045 2 6 -0.000004533 0.000017950 -0.000007377 3 8 0.000044214 0.000002416 0.000010480 4 1 -0.000012941 0.000004212 -0.000004690 5 6 -0.000001494 -0.000007289 -0.000034126 6 1 0.000002708 0.000003966 0.000016005 7 1 0.000002188 0.000001527 0.000002299 8 1 0.000001306 0.000003974 0.000004720 9 6 -0.000018145 0.000001687 -0.000001775 10 1 0.000007203 -0.000002011 0.000002971 11 1 0.000007911 0.000001001 -0.000000988 12 1 -0.000002434 0.000003884 0.000004903 13 1 0.000019193 -0.000006516 0.000012479 14 1 0.000015663 0.000009293 0.000028143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060838 RMS 0.000017170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020685 RMS 0.000008170 Search for a local minimum. Step number 12 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -5.11D-07 DEPred=-2.98D-07 R= 1.72D+00 Trust test= 1.72D+00 RLast= 8.49D-03 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00457 0.01018 0.01973 0.02832 Eigenvalues --- 0.03499 0.03685 0.05310 0.05358 0.05799 Eigenvalues --- 0.06012 0.06126 0.10747 0.14418 0.15968 Eigenvalues --- 0.16004 0.16030 0.16051 0.16193 0.16772 Eigenvalues --- 0.17021 0.18839 0.21099 0.25196 0.30067 Eigenvalues --- 0.30520 0.31498 0.32182 0.32222 0.32242 Eigenvalues --- 0.32252 0.32268 0.32298 0.32331 0.34877 Eigenvalues --- 0.41135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.49800753D-08. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.31081 -0.25854 -0.11595 0.05601 0.01413 RFO-DIIS coefs: -0.00648 0.00002 0.00000 Iteration 1 RMS(Cart)= 0.00038985 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77789 -0.00002 0.00014 -0.00020 -0.00007 2.77782 R2 2.82489 0.00002 0.00017 0.00000 0.00017 2.82506 R3 2.05542 -0.00000 -0.00003 0.00002 -0.00001 2.05541 R4 2.05264 -0.00001 -0.00003 0.00000 -0.00002 2.05262 R5 3.19609 0.00002 0.00044 -0.00026 0.00018 3.19628 R6 2.82641 -0.00001 -0.00007 0.00001 -0.00006 2.82635 R7 2.82121 0.00001 0.00001 0.00002 0.00002 2.82123 R8 1.85451 -0.00001 -0.00000 -0.00002 -0.00002 1.85449 R9 2.07690 -0.00000 -0.00000 0.00000 -0.00000 2.07690 R10 2.06781 -0.00000 -0.00002 0.00001 -0.00000 2.06780 R11 2.06700 0.00000 0.00003 0.00000 0.00003 2.06702 R12 2.06404 -0.00000 -0.00001 0.00001 0.00000 2.06404 R13 2.07751 -0.00001 -0.00000 -0.00002 -0.00002 2.07749 R14 2.06568 0.00000 0.00001 0.00001 0.00002 2.06570 A1 2.08952 0.00000 0.00001 0.00012 0.00013 2.08965 A2 2.09083 -0.00002 -0.00027 0.00008 -0.00019 2.09064 A3 1.98015 -0.00001 -0.00005 -0.00016 -0.00022 1.97993 A4 1.90670 -0.00002 -0.00017 -0.00008 -0.00025 1.90645 A5 2.00922 0.00002 0.00027 -0.00003 0.00024 2.00945 A6 2.09404 -0.00002 -0.00000 -0.00003 -0.00003 2.09401 A7 2.09059 0.00001 -0.00025 0.00024 -0.00001 2.09058 A8 1.95584 -0.00001 0.00006 -0.00011 -0.00005 1.95579 A9 1.89087 0.00000 -0.00002 0.00001 -0.00001 1.89086 A10 2.08392 0.00000 0.00023 -0.00018 0.00005 2.08397 A11 1.93510 -0.00001 -0.00020 -0.00006 -0.00026 1.93485 A12 1.93635 0.00000 -0.00066 0.00037 -0.00029 1.93606 A13 1.86759 0.00001 -0.00011 0.00014 0.00003 1.86763 A14 1.97771 0.00000 0.00005 -0.00001 0.00004 1.97775 A15 1.94645 -0.00001 0.00014 -0.00020 -0.00006 1.94640 A16 1.87100 0.00000 0.00014 -0.00002 0.00012 1.87112 A17 1.87056 -0.00001 -0.00013 0.00002 -0.00012 1.87044 A18 1.92482 0.00000 -0.00010 0.00008 -0.00002 1.92480 A19 1.96090 -0.00000 -0.00004 -0.00001 -0.00005 1.96085 A20 1.86868 0.00000 -0.00000 0.00003 0.00003 1.86870 A21 1.94578 0.00001 0.00011 -0.00005 0.00005 1.94583 A22 1.88519 0.00000 0.00011 -0.00006 0.00005 1.88524 A23 1.91893 -0.00000 -0.00016 0.00009 -0.00007 1.91886 A24 1.88093 -0.00000 -0.00001 0.00000 -0.00001 1.88092 D1 0.14638 -0.00001 -0.00006 -0.00017 -0.00023 0.14614 D2 -2.81115 -0.00001 0.00010 -0.00035 -0.00025 -2.81140 D3 2.81489 0.00001 0.00002 0.00022 0.00024 2.81513 D4 -0.14264 0.00001 0.00018 0.00004 0.00022 -0.14242 D5 -0.22860 -0.00000 -0.00077 0.00034 -0.00043 -0.22903 D6 -2.49599 -0.00001 -0.00094 0.00058 -0.00036 -2.49636 D7 0.18931 0.00000 -0.00022 0.00036 0.00014 0.18945 D8 2.52486 0.00000 0.00013 0.00003 0.00016 2.52502 D9 -1.77703 -0.00001 -0.00046 -0.00034 -0.00080 -1.77784 D10 0.28139 0.00000 -0.00033 -0.00028 -0.00061 0.28078 D11 2.46573 -0.00000 -0.00031 -0.00034 -0.00065 2.46507 D12 -2.86494 -0.00001 -0.00043 -0.00039 -0.00082 -2.86576 D13 -0.80652 0.00000 -0.00029 -0.00033 -0.00063 -0.80714 D14 1.37782 -0.00000 -0.00028 -0.00039 -0.00067 1.37715 D15 1.18120 -0.00001 -0.00068 -0.00011 -0.00080 1.18041 D16 -3.04356 0.00000 -0.00055 -0.00006 -0.00061 -3.04416 D17 -0.85922 -0.00000 -0.00053 -0.00011 -0.00064 -0.85987 D18 -0.38230 -0.00001 -0.00046 -0.00019 -0.00066 -0.38296 D19 1.68460 -0.00000 -0.00035 -0.00025 -0.00060 1.68400 D20 -2.54536 -0.00000 -0.00031 -0.00026 -0.00057 -2.54594 D21 0.67573 0.00000 -0.00055 -0.00008 -0.00062 0.67511 D22 2.74264 0.00000 -0.00043 -0.00014 -0.00057 2.74207 D23 -1.48733 0.00000 -0.00039 -0.00015 -0.00054 -1.48787 D24 2.94228 -0.00001 -0.00027 -0.00039 -0.00066 2.94162 D25 -1.27400 -0.00000 -0.00016 -0.00045 -0.00061 -1.27461 D26 0.77922 -0.00000 -0.00012 -0.00046 -0.00058 0.77864 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001411 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-3.713713D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4949 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0862 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6913 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4957 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4929 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9814 -DE/DX = 0.0 ! ! R9 R(5,6) 1.099 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0942 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0938 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0922 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,13) 119.7209 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.796 -DE/DX = 0.0 ! ! A3 A(3,1,13) 113.4543 -DE/DX = 0.0 ! ! A4 A(3,1,14) 109.2457 -DE/DX = 0.0 ! ! A5 A(13,1,14) 115.1196 -DE/DX = 0.0 ! ! A6 A(1,2,5) 119.9796 -DE/DX = 0.0 ! ! A7 A(1,2,9) 119.7818 -DE/DX = 0.0 ! ! A8 A(3,2,5) 112.0611 -DE/DX = 0.0 ! ! A9 A(3,2,9) 108.339 -DE/DX = 0.0 ! ! A10 A(5,2,9) 119.4 -DE/DX = 0.0 ! ! A11 A(1,3,4) 110.8733 -DE/DX = 0.0 ! ! A12 A(2,3,4) 110.9448 -DE/DX = 0.0 ! ! A13 A(2,5,6) 107.0053 -DE/DX = 0.0 ! ! A14 A(2,5,7) 113.3143 -DE/DX = 0.0 ! ! A15 A(2,5,8) 111.5236 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.2003 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1751 -DE/DX = 0.0 ! ! A18 A(7,5,8) 110.2841 -DE/DX = 0.0 ! ! A19 A(2,9,10) 112.3514 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.0672 -DE/DX = 0.0 ! ! A21 A(2,9,12) 111.4848 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.0136 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9467 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.7694 -DE/DX = 0.0 ! ! D1 D(13,1,2,5) 8.3868 -DE/DX = 0.0 ! ! D2 D(13,1,2,9) -161.0673 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) 161.2812 -DE/DX = 0.0 ! ! D4 D(14,1,2,9) -8.1729 -DE/DX = 0.0 ! ! D5 D(13,1,3,4) -13.098 -DE/DX = 0.0 ! ! D6 D(14,1,3,4) -143.01 -DE/DX = 0.0 ! ! D7 D(5,2,3,4) 10.8466 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 144.664 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) -101.8164 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) 16.1226 -DE/DX = 0.0 ! ! D11 D(1,2,5,8) 141.2757 -DE/DX = 0.0 ! ! D12 D(3,2,5,6) -164.149 -DE/DX = 0.0 ! ! D13 D(3,2,5,7) -46.21 -DE/DX = 0.0 ! ! D14 D(3,2,5,8) 78.9431 -DE/DX = 0.0 ! ! D15 D(9,2,5,6) 67.678 -DE/DX = 0.0 ! ! D16 D(9,2,5,7) -174.383 -DE/DX = 0.0 ! ! D17 D(9,2,5,8) -49.2299 -DE/DX = 0.0 ! ! D18 D(1,2,9,10) -21.9043 -DE/DX = 0.0 ! ! D19 D(1,2,9,11) 96.5205 -DE/DX = 0.0 ! ! D20 D(1,2,9,12) -145.8387 -DE/DX = 0.0 ! ! D21 D(3,2,9,10) 38.7168 -DE/DX = 0.0 ! ! D22 D(3,2,9,11) 157.1416 -DE/DX = 0.0 ! ! D23 D(3,2,9,12) -85.2176 -DE/DX = 0.0 ! ! D24 D(5,2,9,10) 168.5803 -DE/DX = 0.0 ! ! D25 D(5,2,9,11) -72.9949 -DE/DX = 0.0 ! ! D26 D(5,2,9,12) 44.6459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105976 0.003432 0.061679 2 6 0 -0.221188 0.005048 1.494804 3 8 0 1.354973 0.037743 0.882319 4 1 0 1.767704 -0.851424 0.928267 5 6 0 -0.525864 -1.281926 2.193303 6 1 0 -1.618235 -1.338983 2.299959 7 1 0 -0.209070 -2.165479 1.630871 8 1 0 -0.101452 -1.301735 3.201219 9 6 0 -0.480013 1.298001 2.194867 10 1 0 -0.038286 2.149148 1.671974 11 1 0 -1.569874 1.440656 2.216539 12 1 0 -0.126446 1.271196 3.228871 13 1 0 -0.007305 -0.911004 -0.516270 14 1 0 0.028287 0.923304 -0.510734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469996 0.000000 3 O 1.494865 1.691299 0.000000 4 H 2.059877 2.238348 0.981364 0.000000 5 C 2.568109 1.495670 2.645326 2.654450 0.000000 6 H 3.128079 2.099151 3.570020 3.685626 1.099047 7 H 2.695513 2.174821 2.803702 2.475485 1.094237 8 H 3.406347 2.152643 3.048388 2.977051 1.093807 9 C 2.563159 1.492919 2.584223 3.358056 2.580334 10 H 2.686626 2.159168 2.650049 3.580242 3.504537 11 H 3.085047 2.097815 3.507569 4.248848 2.915982 12 H 3.419408 2.149208 3.036827 3.658702 2.783948 13 H 1.087681 2.220206 2.170708 2.289300 2.783572 14 H 1.086212 2.219823 2.117761 2.871577 3.532978 6 7 8 9 10 6 H 0.000000 7 H 1.765367 0.000000 8 H 1.764735 1.795446 0.000000 9 C 2.874070 3.519545 2.813304 0.000000 10 H 3.880420 4.318201 3.775073 1.092242 0.000000 11 H 2.781311 3.898590 3.262908 1.099371 1.773211 12 H 3.146641 3.790932 2.573202 1.093111 1.789553 13 H 3.272523 2.494921 3.739152 3.528940 3.762167 14 H 3.965977 3.766084 4.329691 2.778317 2.504264 11 12 13 14 11 H 0.000000 12 H 1.771163 0.000000 13 H 3.929399 4.336159 0.000000 14 H 3.203091 3.758938 1.834661 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098912 -0.088543 0.737876 2 6 0 -0.249606 0.001315 0.159678 3 8 0 1.168223 -0.114098 -0.755162 4 1 0 1.430382 0.763275 -1.108100 5 6 0 -0.909882 1.334609 0.006730 6 1 0 -1.633894 1.430844 0.827980 7 1 0 -0.213586 2.174693 0.089104 8 1 0 -1.472529 1.398798 -0.929070 9 6 0 -1.049053 -1.241251 -0.054146 10 1 0 -0.422112 -2.133806 -0.111445 11 1 0 -1.715785 -1.349222 0.813280 12 1 0 -1.673912 -1.166442 -0.947929 13 1 0 1.557094 0.794560 1.177477 14 1 0 1.456333 -1.036696 1.129173 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1653369 5.0157864 3.6943886 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.45720 -10.50007 -10.47599 -10.38908 -10.37795 Alpha occ. eigenvalues -- -1.32220 -1.02923 -0.93206 -0.90695 -0.79795 Alpha occ. eigenvalues -- -0.75553 -0.69708 -0.66130 -0.65199 -0.61790 Alpha occ. eigenvalues -- -0.59730 -0.58363 -0.58166 -0.56947 -0.54398 Alpha virt. eigenvalues -- -0.22437 -0.16154 -0.12180 -0.07281 -0.05308 Alpha virt. eigenvalues -- -0.04535 -0.03186 -0.01733 -0.00794 0.00068 Alpha virt. eigenvalues -- 0.00930 0.02353 0.09759 0.11143 0.27401 Alpha virt. eigenvalues -- 0.29422 0.30477 0.32579 0.34875 0.37419 Alpha virt. eigenvalues -- 0.43578 0.49462 0.51048 0.52481 0.55669 Alpha virt. eigenvalues -- 0.59437 0.60573 0.62908 0.67698 0.69457 Alpha virt. eigenvalues -- 0.70906 0.71469 0.74054 0.74675 0.75126 Alpha virt. eigenvalues -- 0.79249 0.79920 0.83114 0.92763 1.02802 Alpha virt. eigenvalues -- 1.11712 1.14026 1.20710 1.25959 1.36975 Alpha virt. eigenvalues -- 1.43602 1.49623 1.57178 1.64044 1.69265 Alpha virt. eigenvalues -- 1.72818 1.77180 1.80155 1.87434 1.91476 Alpha virt. eigenvalues -- 1.97397 1.99140 2.01849 2.05718 2.12060 Alpha virt. eigenvalues -- 2.15117 2.19974 2.24236 2.25643 2.47155 Alpha virt. eigenvalues -- 2.54034 2.56178 2.60711 3.50706 3.95999 Alpha virt. eigenvalues -- 4.05221 4.07929 4.30645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057960 0.330948 0.097583 -0.009528 -0.045792 -0.001512 2 C 0.330948 4.813977 0.044944 -0.003481 0.383362 -0.025150 3 O 0.097583 0.044944 8.188507 0.231617 -0.017188 0.002104 4 H -0.009528 -0.003481 0.231617 0.294296 0.001656 -0.000068 5 C -0.045792 0.383362 -0.017188 0.001656 5.147323 0.361321 6 H -0.001512 -0.025150 0.002104 -0.000068 0.361321 0.454562 7 H -0.003523 -0.029498 -0.000933 0.002548 0.369060 -0.018592 8 H 0.004306 -0.026128 -0.002784 0.000208 0.369536 -0.018901 9 C -0.043821 0.383339 -0.017979 0.001525 -0.054086 -0.001284 10 H -0.003160 -0.024655 -0.000944 -0.000058 0.003705 -0.000024 11 H -0.001848 -0.027343 0.002135 -0.000084 -0.001886 0.000835 12 H 0.004204 -0.026695 -0.001927 0.000092 -0.003837 -0.000009 13 H 0.369553 -0.027704 -0.014642 -0.004649 -0.002721 0.000306 14 H 0.371988 -0.024962 -0.018287 0.001962 0.002549 0.000016 7 8 9 10 11 12 1 C -0.003523 0.004306 -0.043821 -0.003160 -0.001848 0.004204 2 C -0.029498 -0.026128 0.383339 -0.024655 -0.027343 -0.026695 3 O -0.000933 -0.002784 -0.017979 -0.000944 0.002135 -0.001927 4 H 0.002548 0.000208 0.001525 -0.000058 -0.000084 0.000092 5 C 0.369060 0.369536 -0.054086 0.003705 -0.001886 -0.003837 6 H -0.018592 -0.018901 -0.001284 -0.000024 0.000835 -0.000009 7 H 0.500328 -0.023996 0.003971 -0.000130 -0.000040 -0.000032 8 H -0.023996 0.463568 -0.003880 -0.000047 0.000070 0.003114 9 C 0.003971 -0.003880 5.115296 0.370806 0.362738 0.372346 10 H -0.000130 -0.000047 0.370806 0.471253 -0.019064 -0.020866 11 H -0.000040 0.000070 0.362738 -0.019064 0.469429 -0.019643 12 H -0.000032 0.003114 0.372346 -0.020866 -0.019643 0.465345 13 H 0.002421 0.000018 0.002430 0.000061 0.000005 -0.000096 14 H 0.000071 -0.000107 -0.001384 0.002162 0.000341 -0.000026 13 14 1 C 0.369553 0.371988 2 C -0.027704 -0.024962 3 O -0.014642 -0.018287 4 H -0.004649 0.001962 5 C -0.002721 0.002549 6 H 0.000306 0.000016 7 H 0.002421 0.000071 8 H 0.000018 -0.000107 9 C 0.002430 -0.001384 10 H 0.000061 0.002162 11 H 0.000005 0.000341 12 H -0.000096 -0.000026 13 H 0.444265 -0.020829 14 H -0.020829 0.421625 Mulliken charges: 1 1 C -0.127358 2 C 0.259045 3 O -0.492205 4 H 0.483964 5 C -0.513001 6 H 0.246395 7 H 0.198345 8 H 0.235024 9 C -0.490019 10 H 0.220962 11 H 0.234356 12 H 0.228029 13 H 0.251582 14 H 0.264881 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.389104 2 C 0.259045 3 O -0.008242 5 C 0.166763 9 C 0.193329 Electronic spatial extent (au): = 413.8959 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8824 Y= 1.4508 Z= 0.7039 Tot= 1.8382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8651 YY= -22.9978 ZZ= -25.9711 XY= 2.2751 XZ= 0.4750 YZ= -2.1483 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4129 YY= 0.2802 ZZ= -2.6931 XY= 2.2751 XZ= 0.4750 YZ= -2.1483 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2340 YYY= 0.5895 ZZZ= -3.2993 XYY= 1.5149 XXY= 3.7072 XXZ= 0.1568 XZZ= 4.0557 YZZ= 2.5076 YYZ= -0.5550 XYZ= -3.3728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -207.2714 YYYY= -181.7175 ZZZZ= -79.6403 XXXY= 6.2985 XXXZ= -4.2907 YYYX= 1.2951 YYYZ= -1.7359 ZZZX= -3.3830 ZZZY= -4.0332 XXYY= -59.1040 XXZZ= -38.2704 YYZZ= -43.4334 XXYZ= -4.8094 YYXZ= -1.1659 ZZXY= 3.2695 N-N= 1.920706106046D+02 E-N=-9.159110586939D+02 KE= 2.305328226900D+02 B after Tr= -0.085530 -0.014816 0.016775 Rot= 0.999812 0.000557 -0.019063 0.003361 Ang= 2.22 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,2,B4,1,A3,3,D2,0 H,5,B5,2,A4,1,D3,0 H,5,B6,2,A5,1,D4,0 H,5,B7,2,A6,1,D5,0 C,2,B8,1,A7,3,D6,0 H,9,B9,2,A8,1,D7,0 H,9,B10,2,A9,1,D8,0 H,9,B11,2,A10,1,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.46999559 B2=1.49486508 B3=0.98136402 B4=1.49567014 B5=1.09904737 B6=1.09423702 B7=1.09380677 B8=1.49291866 B9=1.09224191 B10=1.09937113 B11=1.09311125 B12=1.08768064 B13=1.08621215 A1=69.55713859 A2=110.87327685 A3=119.97956475 A4=107.00529991 A5=113.31430321 A6=111.52363639 A7=119.7818206 A8=112.35137097 A9=107.06719947 A10=111.48475019 A11=119.72093625 A12=119.79599692 D1=101.42308842 D2=-97.65380997 D3=-101.81640939 D4=16.12259014 D5=141.27566872 D6=92.89208271 D7=-21.904286 D8=96.52052995 D9=-145.83865917 D10=106.04065917 D11=-101.06498163 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C4H9O1(1+)\BESSELMAN\11-Aug- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H9O(+1) proton ated 2,2-dimethyloxirane\\1,1\C,0.1059762649,0.0034315992,0.0616787092 \C,-0.2211882908,0.0050480571,1.4948038878\O,1.354973276,0.0377427271, 0.8823192029\H,1.7677042017,-0.8514239352,0.9282667686\C,-0.5258643639 ,-1.2819255613,2.1933026764\H,-1.6182352248,-1.3389829125,2.2999586289 \H,-0.2090698327,-2.1654787699,1.6308707972\H,-0.1014518574,-1.3017352 68,3.2012187703\C,-0.4800134525,1.2980009041,2.1948671621\H,-0.0382858 3,2.1491480646,1.6719736558\H,-1.569874298,1.4406562289,2.2165393547\H ,-0.1264459639,1.2711962995,3.2288709079\H,-0.0073051774,-0.911003657, -0.5162699434\H,0.0282873173,0.9233038839,-0.5107339334\\Version=ES64L -G16RevC.01\State=1-A\HF=-232.7543313\RMSD=6.001e-09\RMSF=1.717e-05\Di pole=-0.037432,-0.5942501,-0.4104733\Quadrupole=-1.1651625,0.4024712,0 .7626913,-2.3366121,-1.5513763,0.5051806\PG=C01 [X(C4H9O1)]\\@ The archive entry for this job was punched. MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 16 minutes 21.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 24.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 11 12:06:23 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-13362/513685/Gau-19899.chk" ---------------------------------------- C4H9O(+1) protonated 2,2-dimethyloxirane ---------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1059762649,0.0034315992,0.0616787092 C,0,-0.2211882908,0.0050480571,1.4948038878 O,0,1.354973276,0.0377427271,0.8823192029 H,0,1.7677042017,-0.8514239352,0.9282667686 C,0,-0.5258643639,-1.2819255613,2.1933026764 H,0,-1.6182352248,-1.3389829125,2.2999586289 H,0,-0.2090698327,-2.1654787699,1.6308707972 H,0,-0.1014518574,-1.301735268,3.2012187703 C,0,-0.4800134525,1.2980009041,2.1948671621 H,0,-0.03828583,2.1491480646,1.6719736558 H,0,-1.569874298,1.4406562289,2.2165393547 H,0,-0.1264459639,1.2711962995,3.2288709079 H,0,-0.0073051774,-0.911003657,-0.5162699434 H,0,0.0282873173,0.9233038839,-0.5107339334 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4949 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0862 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.6913 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.4957 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4929 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9814 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.099 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0942 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0938 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0922 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0931 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 119.7209 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.796 calculate D2E/DX2 analytically ! ! A3 A(3,1,13) 113.4543 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 109.2457 calculate D2E/DX2 analytically ! ! A5 A(13,1,14) 115.1196 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 119.9796 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 119.7818 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 112.0611 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 108.339 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 119.4 calculate D2E/DX2 analytically ! ! A11 A(1,3,4) 110.8733 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 110.9448 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 107.0053 calculate D2E/DX2 analytically ! ! A14 A(2,5,7) 113.3143 calculate D2E/DX2 analytically ! ! A15 A(2,5,8) 111.5236 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 107.2003 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 107.1751 calculate D2E/DX2 analytically ! ! A18 A(7,5,8) 110.2841 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 112.3514 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 107.0672 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 111.4848 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.0136 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9467 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.7694 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,5) 8.3868 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,9) -161.0673 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) 161.2812 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,9) -8.1729 calculate D2E/DX2 analytically ! ! D5 D(13,1,3,4) -13.098 calculate D2E/DX2 analytically ! ! D6 D(14,1,3,4) -143.01 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,4) 10.8466 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,4) 144.664 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) -101.8164 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,7) 16.1226 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,8) 141.2757 calculate D2E/DX2 analytically ! ! D12 D(3,2,5,6) -164.149 calculate D2E/DX2 analytically ! ! D13 D(3,2,5,7) -46.21 calculate D2E/DX2 analytically ! ! D14 D(3,2,5,8) 78.9431 calculate D2E/DX2 analytically ! ! D15 D(9,2,5,6) 67.678 calculate D2E/DX2 analytically ! ! D16 D(9,2,5,7) -174.383 calculate D2E/DX2 analytically ! ! D17 D(9,2,5,8) -49.2299 calculate D2E/DX2 analytically ! ! D18 D(1,2,9,10) -21.9043 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,11) 96.5205 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,12) -145.8387 calculate D2E/DX2 analytically ! ! D21 D(3,2,9,10) 38.7168 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,11) 157.1416 calculate D2E/DX2 analytically ! ! D23 D(3,2,9,12) -85.2176 calculate D2E/DX2 analytically ! ! D24 D(5,2,9,10) 168.5803 calculate D2E/DX2 analytically ! ! D25 D(5,2,9,11) -72.9949 calculate D2E/DX2 analytically ! ! D26 D(5,2,9,12) 44.6459 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 0.105976 0.003432 0.061679 2 6 0 -0.221188 0.005048 1.494804 3 8 0 1.354973 0.037743 0.882319 4 1 0 1.767704 -0.851424 0.928267 5 6 0 -0.525864 -1.281926 2.193303 6 1 0 -1.618235 -1.338983 2.299959 7 1 0 -0.209070 -2.165479 1.630871 8 1 0 -0.101452 -1.301735 3.201219 9 6 0 -0.480013 1.298001 2.194867 10 1 0 -0.038286 2.149148 1.671974 11 1 0 -1.569874 1.440656 2.216539 12 1 0 -0.126446 1.271196 3.228871 13 1 0 -0.007305 -0.911004 -0.516270 14 1 0 0.028287 0.923304 -0.510734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469996 0.000000 3 O 1.494865 1.691299 0.000000 4 H 2.059877 2.238348 0.981364 0.000000 5 C 2.568109 1.495670 2.645326 2.654450 0.000000 6 H 3.128079 2.099151 3.570020 3.685626 1.099047 7 H 2.695513 2.174821 2.803702 2.475485 1.094237 8 H 3.406347 2.152643 3.048388 2.977051 1.093807 9 C 2.563159 1.492919 2.584223 3.358056 2.580334 10 H 2.686626 2.159168 2.650049 3.580242 3.504537 11 H 3.085047 2.097815 3.507569 4.248848 2.915982 12 H 3.419408 2.149208 3.036827 3.658702 2.783948 13 H 1.087681 2.220206 2.170708 2.289300 2.783572 14 H 1.086212 2.219823 2.117761 2.871577 3.532978 6 7 8 9 10 6 H 0.000000 7 H 1.765367 0.000000 8 H 1.764735 1.795446 0.000000 9 C 2.874070 3.519545 2.813304 0.000000 10 H 3.880420 4.318201 3.775073 1.092242 0.000000 11 H 2.781311 3.898590 3.262908 1.099371 1.773211 12 H 3.146641 3.790932 2.573202 1.093111 1.789553 13 H 3.272523 2.494921 3.739152 3.528940 3.762167 14 H 3.965977 3.766084 4.329691 2.778317 2.504264 11 12 13 14 11 H 0.000000 12 H 1.771163 0.000000 13 H 3.929399 4.336159 0.000000 14 H 3.203091 3.758938 1.834661 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098912 -0.088543 0.737876 2 6 0 -0.249606 0.001315 0.159678 3 8 0 1.168223 -0.114098 -0.755162 4 1 0 1.430382 0.763275 -1.108100 5 6 0 -0.909882 1.334609 0.006730 6 1 0 -1.633894 1.430844 0.827980 7 1 0 -0.213586 2.174693 0.089104 8 1 0 -1.472529 1.398798 -0.929070 9 6 0 -1.049053 -1.241251 -0.054146 10 1 0 -0.422112 -2.133806 -0.111445 11 1 0 -1.715785 -1.349222 0.813280 12 1 0 -1.673912 -1.166442 -0.947929 13 1 0 1.557094 0.794560 1.177477 14 1 0 1.456333 -1.036696 1.129173 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1653369 5.0157864 3.6943886 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.0706106046 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 93 RedAO= T EigKep= 4.05D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/513685/Gau-19899.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -232.754331329 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 93 NOA= 20 NOB= 20 NVA= 73 NVB= 73 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=20549254. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.24D-15 2.22D-09 XBig12= 3.27D+01 2.93D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.24D-15 2.22D-09 XBig12= 2.25D+00 2.25D-01. 42 vectors produced by pass 2 Test12= 3.24D-15 2.22D-09 XBig12= 2.08D-02 3.37D-02. 42 vectors produced by pass 3 Test12= 3.24D-15 2.22D-09 XBig12= 2.72D-05 9.91D-04. 42 vectors produced by pass 4 Test12= 3.24D-15 2.22D-09 XBig12= 2.12D-08 2.67D-05. 11 vectors produced by pass 5 Test12= 3.24D-15 2.22D-09 XBig12= 1.05D-11 4.06D-07. 3 vectors produced by pass 6 Test12= 3.24D-15 2.22D-09 XBig12= 5.63D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 224 with 45 vectors. Isotropic polarizability for W= 0.000000 43.22 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.45720 -10.50007 -10.47599 -10.38907 -10.37795 Alpha occ. eigenvalues -- -1.32220 -1.02923 -0.93206 -0.90695 -0.79795 Alpha occ. eigenvalues -- -0.75553 -0.69708 -0.66130 -0.65199 -0.61790 Alpha occ. eigenvalues -- -0.59730 -0.58363 -0.58166 -0.56947 -0.54398 Alpha virt. eigenvalues -- -0.22437 -0.16154 -0.12180 -0.07281 -0.05308 Alpha virt. eigenvalues -- -0.04535 -0.03186 -0.01733 -0.00794 0.00068 Alpha virt. eigenvalues -- 0.00930 0.02353 0.09759 0.11143 0.27401 Alpha virt. eigenvalues -- 0.29422 0.30477 0.32579 0.34875 0.37419 Alpha virt. eigenvalues -- 0.43578 0.49462 0.51048 0.52481 0.55669 Alpha virt. eigenvalues -- 0.59437 0.60573 0.62908 0.67698 0.69457 Alpha virt. eigenvalues -- 0.70906 0.71469 0.74054 0.74675 0.75126 Alpha virt. eigenvalues -- 0.79249 0.79920 0.83114 0.92763 1.02802 Alpha virt. eigenvalues -- 1.11712 1.14026 1.20710 1.25959 1.36975 Alpha virt. eigenvalues -- 1.43602 1.49623 1.57178 1.64044 1.69265 Alpha virt. eigenvalues -- 1.72818 1.77180 1.80155 1.87434 1.91476 Alpha virt. eigenvalues -- 1.97397 1.99140 2.01849 2.05718 2.12060 Alpha virt. eigenvalues -- 2.15117 2.19974 2.24236 2.25643 2.47155 Alpha virt. eigenvalues -- 2.54034 2.56178 2.60711 3.50706 3.95999 Alpha virt. eigenvalues -- 4.05221 4.07929 4.30645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057959 0.330948 0.097583 -0.009528 -0.045792 -0.001512 2 C 0.330948 4.813977 0.044944 -0.003481 0.383362 -0.025150 3 O 0.097583 0.044944 8.188507 0.231617 -0.017188 0.002104 4 H -0.009528 -0.003481 0.231617 0.294296 0.001656 -0.000068 5 C -0.045792 0.383362 -0.017188 0.001656 5.147322 0.361321 6 H -0.001512 -0.025150 0.002104 -0.000068 0.361321 0.454562 7 H -0.003523 -0.029498 -0.000933 0.002548 0.369060 -0.018592 8 H 0.004306 -0.026128 -0.002784 0.000208 0.369536 -0.018901 9 C -0.043821 0.383339 -0.017979 0.001525 -0.054086 -0.001284 10 H -0.003160 -0.024655 -0.000944 -0.000058 0.003705 -0.000024 11 H -0.001848 -0.027343 0.002135 -0.000084 -0.001886 0.000835 12 H 0.004204 -0.026695 -0.001927 0.000092 -0.003837 -0.000009 13 H 0.369553 -0.027704 -0.014642 -0.004649 -0.002721 0.000306 14 H 0.371988 -0.024963 -0.018287 0.001962 0.002549 0.000016 7 8 9 10 11 12 1 C -0.003523 0.004306 -0.043821 -0.003160 -0.001848 0.004204 2 C -0.029498 -0.026128 0.383339 -0.024655 -0.027343 -0.026695 3 O -0.000933 -0.002784 -0.017979 -0.000944 0.002135 -0.001927 4 H 0.002548 0.000208 0.001525 -0.000058 -0.000084 0.000092 5 C 0.369060 0.369536 -0.054086 0.003705 -0.001886 -0.003837 6 H -0.018592 -0.018901 -0.001284 -0.000024 0.000835 -0.000009 7 H 0.500328 -0.023996 0.003971 -0.000130 -0.000040 -0.000032 8 H -0.023996 0.463568 -0.003880 -0.000047 0.000070 0.003114 9 C 0.003971 -0.003880 5.115296 0.370806 0.362738 0.372346 10 H -0.000130 -0.000047 0.370806 0.471253 -0.019064 -0.020866 11 H -0.000040 0.000070 0.362738 -0.019064 0.469429 -0.019643 12 H -0.000032 0.003114 0.372346 -0.020866 -0.019643 0.465345 13 H 0.002421 0.000018 0.002430 0.000061 0.000005 -0.000096 14 H 0.000071 -0.000107 -0.001384 0.002162 0.000341 -0.000026 13 14 1 C 0.369553 0.371988 2 C -0.027704 -0.024963 3 O -0.014642 -0.018287 4 H -0.004649 0.001962 5 C -0.002721 0.002549 6 H 0.000306 0.000016 7 H 0.002421 0.000071 8 H 0.000018 -0.000107 9 C 0.002430 -0.001384 10 H 0.000061 0.002162 11 H 0.000005 0.000341 12 H -0.000096 -0.000026 13 H 0.444265 -0.020829 14 H -0.020829 0.421625 Mulliken charges: 1 1 C -0.127358 2 C 0.259045 3 O -0.492205 4 H 0.483964 5 C -0.513000 6 H 0.246395 7 H 0.198345 8 H 0.235024 9 C -0.490019 10 H 0.220962 11 H 0.234356 12 H 0.228029 13 H 0.251582 14 H 0.264881 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.389104 2 C 0.259045 3 O -0.008242 5 C 0.166763 9 C 0.193329 APT charges: 1 1 C 0.295511 2 C 0.679788 3 O -0.625831 4 H 0.320850 5 C -0.112439 6 H 0.093067 7 H 0.034582 8 H 0.065643 9 C -0.109021 10 H 0.058399 11 H 0.083671 12 H 0.062391 13 H 0.069733 14 H 0.083656 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.448900 2 C 0.679788 3 O -0.304981 5 C 0.080852 9 C 0.095440 Electronic spatial extent (au): = 413.8959 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8824 Y= 1.4508 Z= 0.7039 Tot= 1.8382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8651 YY= -22.9978 ZZ= -25.9711 XY= 2.2751 XZ= 0.4750 YZ= -2.1483 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4129 YY= 0.2802 ZZ= -2.6931 XY= 2.2751 XZ= 0.4750 YZ= -2.1483 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2340 YYY= 0.5895 ZZZ= -3.2993 XYY= 1.5149 XXY= 3.7072 XXZ= 0.1568 XZZ= 4.0557 YZZ= 2.5076 YYZ= -0.5550 XYZ= -3.3728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -207.2714 YYYY= -181.7175 ZZZZ= -79.6403 XXXY= 6.2985 XXXZ= -4.2907 YYYX= 1.2951 YYYZ= -1.7359 ZZZX= -3.3830 ZZZY= -4.0332 XXYY= -59.1040 XXZZ= -38.2704 YYZZ= -43.4334 XXYZ= -4.8094 YYXZ= -1.1659 ZZXY= 3.2695 N-N= 1.920706106046D+02 E-N=-9.159110575882D+02 KE= 2.305328218890D+02 Exact polarizability: 47.756 0.643 44.113 0.867 -0.882 37.801 Approx polarizability: 65.674 0.067 56.800 -3.466 -0.635 56.833 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.2111 0.0009 0.0014 0.0014 4.1972 7.3418 Low frequencies --- 162.7469 212.0603 257.7467 Diagonal vibrational polarizability: 37.1696728 2.2204185 9.7850762 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 -- 162.7466 212.0602 257.7464 Red. masses -- 1.0526 1.1727 3.8225 Frc consts -- 0.0164 0.0311 0.1496 IR Inten -- 1.0305 6.0560 55.0947 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.04 -0.01 0.01 0.01 0.02 -0.17 2 6 0.01 -0.00 -0.00 0.03 -0.01 0.01 -0.12 0.02 0.12 3 8 -0.02 -0.02 -0.00 -0.08 0.03 -0.02 0.32 -0.06 -0.06 4 1 -0.03 -0.03 -0.03 -0.12 0.04 -0.02 0.34 -0.05 -0.02 5 6 -0.01 -0.00 0.04 0.03 -0.01 -0.01 -0.15 -0.03 0.07 6 1 0.24 0.10 0.24 -0.34 -0.18 -0.32 -0.36 -0.23 -0.08 7 1 0.04 -0.01 -0.24 -0.04 0.01 0.42 -0.27 0.04 0.35 8 1 -0.26 -0.07 0.19 0.43 0.12 -0.24 0.01 0.03 -0.02 9 6 0.01 -0.00 -0.03 0.01 -0.00 0.02 -0.10 0.06 0.04 10 1 -0.03 -0.06 0.40 -0.03 -0.05 0.30 -0.18 -0.01 0.30 11 1 -0.36 0.24 -0.29 -0.21 0.17 -0.13 -0.30 0.23 -0.07 12 1 0.38 -0.14 -0.30 0.24 -0.10 -0.14 0.05 0.01 -0.07 13 1 0.01 0.04 -0.03 0.06 -0.02 -0.01 -0.03 -0.00 -0.08 14 1 0.02 0.03 0.02 0.07 -0.03 -0.05 -0.06 0.04 -0.03 4 5 6 A A A Frequencies -- 297.7838 388.4780 394.0426 Red. masses -- 2.4844 2.2252 2.2481 Frc consts -- 0.1298 0.1979 0.2057 IR Inten -- 12.9906 9.0919 15.4725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 -0.02 -0.12 -0.09 -0.06 -0.06 0.17 -0.03 2 6 -0.01 -0.07 0.00 -0.13 0.07 0.00 -0.08 -0.11 -0.01 3 8 0.06 0.22 -0.01 0.01 -0.00 -0.03 0.04 0.02 -0.00 4 1 -0.11 0.37 0.22 0.13 0.01 0.08 -0.16 0.03 -0.11 5 6 0.06 -0.06 -0.10 0.02 0.16 0.01 0.17 0.01 0.06 6 1 0.15 0.18 -0.05 0.02 0.25 -0.00 0.17 0.11 0.04 7 1 0.14 -0.10 -0.33 0.16 0.04 0.06 0.39 -0.19 0.20 8 1 -0.01 -0.18 -0.07 0.05 0.29 -0.00 0.22 0.29 0.04 9 6 -0.10 -0.03 0.10 0.15 -0.11 0.06 -0.09 -0.13 -0.02 10 1 -0.21 -0.12 0.27 0.42 0.07 0.24 -0.09 -0.12 -0.02 11 1 -0.11 0.20 0.13 0.13 -0.19 0.04 -0.09 -0.13 -0.02 12 1 -0.11 -0.10 0.10 0.18 -0.43 0.00 -0.10 -0.12 -0.01 13 1 -0.04 -0.24 0.24 -0.01 -0.20 0.05 -0.33 0.34 -0.09 14 1 0.00 -0.22 -0.25 -0.30 -0.17 -0.08 0.18 0.31 0.10 7 8 9 A A A Frequencies -- 439.2299 751.0623 794.5833 Red. masses -- 2.3080 3.8895 1.1434 Frc consts -- 0.2623 1.2927 0.4253 IR Inten -- 13.6198 40.5879 79.2461 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.06 0.26 -0.02 -0.06 0.01 -0.01 -0.03 2 6 -0.10 -0.00 0.30 0.02 0.00 -0.08 -0.02 -0.00 0.00 3 8 -0.04 0.00 0.00 -0.00 0.01 0.18 -0.07 0.04 0.01 4 1 -0.13 0.02 -0.01 0.07 -0.10 -0.03 0.89 -0.19 0.15 5 6 0.02 0.01 -0.06 -0.13 0.23 -0.03 0.01 -0.04 0.02 6 1 -0.07 0.40 -0.18 -0.09 0.18 0.01 -0.03 0.10 -0.03 7 1 0.11 -0.04 -0.29 -0.13 0.24 -0.01 0.08 -0.09 -0.06 8 1 0.13 -0.27 -0.15 -0.15 0.32 -0.02 0.09 -0.09 -0.03 9 6 0.01 -0.01 -0.06 -0.15 -0.21 -0.04 0.00 -0.00 -0.02 10 1 0.12 0.08 -0.27 -0.16 -0.23 -0.03 -0.04 -0.04 0.06 11 1 -0.14 -0.38 -0.23 -0.10 -0.17 -0.00 0.05 0.11 0.04 12 1 0.17 0.23 -0.15 -0.18 -0.29 -0.03 -0.06 -0.04 0.03 13 1 0.12 -0.01 -0.07 0.35 -0.05 -0.09 -0.13 0.10 -0.10 14 1 0.13 0.01 -0.07 0.34 -0.03 -0.12 0.11 0.08 0.10 10 11 12 A A A Frequencies -- 872.1436 910.9251 984.5316 Red. masses -- 4.2920 1.4706 1.1776 Frc consts -- 1.9235 0.7190 0.6725 IR Inten -- 34.7453 7.1676 0.4932 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.31 -0.00 -0.05 -0.01 0.00 0.07 0.00 2 6 -0.12 0.02 -0.04 -0.01 -0.08 -0.00 -0.00 -0.00 0.00 3 8 -0.05 0.01 0.31 0.01 -0.03 0.02 -0.00 0.01 -0.00 4 1 -0.26 -0.10 -0.09 -0.27 0.00 -0.10 0.07 0.00 0.03 5 6 0.08 -0.15 -0.05 -0.09 0.04 0.05 -0.06 -0.04 -0.01 6 1 0.22 -0.37 0.11 -0.16 0.47 -0.08 0.05 0.18 0.05 7 1 0.11 -0.21 0.20 0.15 -0.14 -0.11 0.25 -0.30 0.09 8 1 -0.10 0.12 0.07 0.13 0.04 -0.09 0.02 0.28 -0.04 9 6 0.06 0.14 -0.02 0.10 0.05 -0.06 0.05 -0.05 0.01 10 1 0.22 0.25 0.13 -0.13 -0.12 0.12 -0.27 -0.26 -0.11 11 1 0.17 0.13 0.07 0.24 0.46 0.12 -0.05 0.16 -0.04 12 1 -0.01 -0.10 0.02 -0.14 0.04 0.11 0.02 0.30 0.06 13 1 0.07 -0.10 -0.13 -0.28 0.08 0.01 0.45 -0.14 -0.03 14 1 -0.12 -0.04 -0.30 0.29 0.05 -0.03 -0.44 -0.09 0.02 13 14 15 A A A Frequencies -- 1021.2658 1037.0617 1065.0596 Red. masses -- 1.1357 1.2579 1.6560 Frc consts -- 0.6979 0.7971 1.1068 IR Inten -- 43.1445 10.4336 9.9790 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.02 -0.00 -0.03 0.01 0.09 -0.00 0.12 2 6 -0.01 -0.03 0.01 0.00 -0.05 -0.01 -0.07 0.01 0.01 3 8 -0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.00 -0.06 4 1 -0.11 0.27 0.60 0.17 -0.13 -0.22 0.03 0.01 -0.03 5 6 -0.02 0.02 -0.05 -0.05 0.03 -0.07 -0.06 -0.08 -0.05 6 1 0.10 -0.10 0.07 0.12 -0.09 0.09 0.11 0.09 0.09 7 1 -0.01 0.01 0.11 0.06 -0.08 0.13 0.27 -0.37 0.15 8 1 -0.12 0.22 0.03 -0.15 0.37 0.02 -0.05 0.36 -0.02 9 6 0.03 0.02 0.02 0.04 0.02 0.09 -0.06 0.08 -0.04 10 1 -0.02 -0.01 -0.04 -0.02 0.00 -0.17 0.31 0.33 0.18 11 1 -0.02 -0.00 -0.02 -0.19 -0.17 -0.12 0.13 -0.09 0.08 12 1 0.07 0.13 0.00 0.25 0.38 -0.02 -0.10 -0.39 -0.05 13 1 -0.02 0.15 -0.45 -0.36 0.02 0.29 0.23 -0.03 0.06 14 1 0.12 0.14 0.40 0.29 -0.02 -0.24 0.23 -0.01 0.00 16 17 18 A A A Frequencies -- 1102.1480 1252.1365 1268.1128 Red. masses -- 1.6686 1.2101 1.3541 Frc consts -- 1.1942 1.1178 1.2830 IR Inten -- 27.4635 7.4812 24.4715 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 0.07 -0.07 -0.03 0.08 0.08 -0.07 2 6 -0.06 0.00 0.14 0.04 0.01 0.04 0.07 -0.02 0.02 3 8 -0.03 -0.00 -0.04 -0.00 0.05 -0.00 -0.03 -0.06 -0.02 4 1 0.06 -0.04 -0.05 -0.08 -0.11 -0.48 -0.01 0.16 0.55 5 6 0.06 0.04 -0.10 -0.02 -0.00 -0.02 -0.02 0.00 0.00 6 1 0.20 -0.42 0.10 0.03 0.02 0.02 0.00 0.09 0.02 7 1 -0.19 0.21 0.20 0.02 -0.04 0.05 -0.00 -0.01 -0.01 8 1 -0.27 0.13 0.11 -0.04 0.09 0.00 0.03 0.09 -0.02 9 6 0.05 -0.05 -0.10 -0.01 -0.00 -0.01 -0.03 0.01 -0.02 10 1 -0.22 -0.25 0.18 0.00 0.00 0.02 0.04 0.05 0.05 11 1 0.22 0.39 0.10 0.00 -0.04 0.00 0.05 -0.06 0.03 12 1 -0.26 -0.06 0.12 -0.03 -0.08 -0.00 -0.02 -0.11 -0.03 13 1 -0.02 -0.04 0.19 -0.31 0.08 0.04 -0.37 -0.00 0.59 14 1 0.05 -0.02 -0.10 -0.43 0.01 0.65 -0.33 -0.05 -0.05 19 20 21 A A A Frequencies -- 1348.6853 1388.5939 1431.8880 Red. masses -- 2.3401 2.4534 1.3091 Frc consts -- 2.5078 2.7872 1.5814 IR Inten -- 15.2128 31.3592 43.5624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.01 -0.16 0.01 -0.04 -0.01 -0.01 -0.00 2 6 0.05 0.32 0.02 0.26 -0.05 0.13 0.02 0.07 0.01 3 8 0.01 -0.03 0.01 0.01 0.01 0.03 0.00 -0.01 0.00 4 1 -0.18 0.06 0.09 0.09 -0.06 -0.10 -0.03 0.00 0.01 5 6 -0.04 -0.08 -0.01 -0.07 0.01 -0.05 0.04 -0.09 -0.01 6 1 0.18 -0.03 0.17 0.21 0.16 0.18 -0.08 0.44 -0.17 7 1 0.24 -0.32 0.10 -0.05 -0.01 0.14 -0.24 0.13 0.19 8 1 0.19 -0.10 -0.13 0.08 0.24 -0.11 -0.23 0.20 0.17 9 6 0.01 -0.08 -0.01 -0.07 0.02 -0.05 -0.06 -0.09 0.01 10 1 -0.27 -0.27 -0.10 -0.05 0.01 0.22 0.27 0.16 -0.22 11 1 -0.18 -0.05 -0.15 0.25 -0.26 0.17 0.12 0.44 0.20 12 1 -0.18 -0.16 0.11 0.06 -0.22 -0.15 0.23 0.17 -0.17 13 1 -0.36 0.10 0.03 -0.01 0.10 -0.44 -0.08 0.03 -0.01 14 1 0.32 0.03 -0.10 -0.08 -0.08 -0.38 0.06 -0.00 -0.03 22 23 24 A A A Frequencies -- 1440.4094 1479.8176 1496.6676 Red. masses -- 1.1847 1.0662 1.0841 Frc consts -- 1.4483 1.3756 1.4307 IR Inten -- 16.9348 1.8575 7.7012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.00 2 6 0.00 0.00 -0.01 -0.01 0.05 -0.00 -0.02 -0.02 -0.02 3 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.02 -0.00 0.01 -0.03 0.01 0.01 0.01 0.00 0.01 5 6 0.06 -0.07 0.00 0.02 -0.00 0.03 0.00 0.04 -0.04 6 1 -0.18 0.38 -0.26 -0.30 -0.21 -0.24 0.03 0.17 -0.01 7 1 -0.23 0.16 0.08 0.20 -0.14 -0.28 0.13 -0.12 0.51 8 1 -0.29 0.25 0.22 -0.19 0.16 0.15 -0.23 -0.48 0.07 9 6 0.06 0.06 0.00 -0.03 -0.00 -0.02 -0.00 0.05 0.03 10 1 -0.26 -0.17 0.11 -0.22 -0.17 0.27 -0.27 -0.14 -0.23 11 1 -0.18 -0.36 -0.22 0.37 -0.25 0.26 0.16 -0.06 0.13 12 1 -0.24 -0.21 0.18 0.28 0.19 -0.21 0.26 -0.27 -0.19 13 1 -0.01 0.03 -0.05 -0.03 -0.01 0.03 0.04 -0.05 0.07 14 1 -0.00 -0.03 -0.05 0.05 0.02 0.02 0.03 0.04 0.05 25 26 27 A A A Frequencies -- 1504.7544 1527.7962 1543.5405 Red. masses -- 1.0641 1.1425 1.2094 Frc consts -- 1.4196 1.5712 1.6977 IR Inten -- 26.7849 6.2153 10.5028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.02 0.03 -0.00 0.02 0.09 -0.01 0.07 2 6 -0.03 0.01 -0.04 -0.07 0.00 -0.01 -0.06 0.00 -0.03 3 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 4 1 -0.01 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 0.01 0.03 5 6 -0.01 -0.03 -0.01 0.00 -0.05 0.02 0.00 0.01 -0.01 6 1 0.26 0.27 0.19 0.21 0.03 0.19 0.05 0.04 0.03 7 1 -0.23 0.15 0.24 -0.31 0.25 -0.23 0.01 -0.01 0.15 8 1 0.19 -0.14 -0.13 0.37 0.26 -0.18 -0.01 -0.19 -0.01 9 6 -0.01 -0.01 -0.03 0.01 0.04 0.03 0.00 -0.01 -0.01 10 1 0.00 -0.04 0.47 -0.31 -0.17 -0.27 0.03 0.00 0.18 11 1 0.15 -0.28 0.07 0.17 -0.01 0.14 0.05 -0.06 0.03 12 1 0.00 0.41 0.01 0.29 -0.28 -0.20 0.00 0.22 0.01 13 1 0.10 -0.14 0.17 -0.03 0.06 -0.03 -0.31 0.42 -0.38 14 1 0.13 0.12 0.17 -0.04 -0.05 -0.03 -0.37 -0.36 -0.38 28 29 30 A A A Frequencies -- 3052.1247 3059.3713 3121.6473 Red. masses -- 1.0420 1.0428 1.0949 Frc consts -- 5.7193 5.7506 6.2865 IR Inten -- 4.7518 6.9520 3.7051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.03 -0.03 -0.02 0.02 -0.03 -0.01 -0.05 -0.04 0.07 6 1 -0.39 0.05 0.44 -0.32 0.04 0.36 0.41 -0.06 -0.46 7 1 0.23 0.27 0.02 0.21 0.24 0.02 0.39 0.47 0.06 8 1 -0.16 0.01 -0.28 -0.14 0.01 -0.24 -0.25 0.02 -0.39 9 6 -0.03 -0.02 0.02 0.03 0.02 -0.02 0.00 -0.00 -0.01 10 1 -0.14 0.19 0.02 0.17 -0.23 -0.02 -0.05 0.06 0.00 11 1 0.33 0.06 -0.43 -0.39 -0.06 0.50 -0.04 -0.01 0.05 12 1 0.13 -0.02 0.21 -0.16 0.02 -0.25 0.07 -0.01 0.10 13 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 14 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 31 32 33 A A A Frequencies -- 3134.1497 3158.4561 3166.6818 Red. masses -- 1.0907 1.1059 1.0572 Frc consts -- 6.3124 6.5002 6.2463 IR Inten -- 1.4257 1.4532 0.5561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.05 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.01 0.01 -0.01 -0.06 -0.03 -0.06 -0.01 -0.00 -0.00 6 1 -0.06 0.01 0.07 -0.04 -0.00 0.02 0.00 -0.00 -0.01 7 1 -0.08 -0.10 -0.01 0.39 0.46 0.04 0.04 0.05 0.00 8 1 0.01 -0.00 0.02 0.39 -0.05 0.67 0.02 -0.00 0.04 9 6 0.02 -0.03 -0.08 0.01 -0.01 -0.00 0.01 -0.00 0.01 10 1 -0.31 0.43 0.01 -0.05 0.07 0.00 -0.04 0.05 0.00 11 1 -0.31 -0.06 0.40 -0.02 -0.00 0.02 0.00 -0.00 -0.00 12 1 0.38 -0.05 0.53 -0.00 0.00 -0.00 -0.05 0.01 -0.07 13 1 0.01 0.02 0.01 -0.03 -0.06 -0.03 0.32 0.63 0.30 14 1 0.01 -0.02 0.01 -0.01 0.04 -0.02 0.20 -0.56 0.22 34 35 36 A A A Frequencies -- 3175.2836 3263.4935 3634.7812 Red. masses -- 1.1062 1.1226 1.0678 Frc consts -- 6.5714 7.0443 8.3115 IR Inten -- 0.0251 1.5458 175.9443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.10 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.06 0.02 4 1 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.27 0.89 -0.36 5 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.03 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 8 1 -0.04 0.01 -0.06 0.00 0.00 0.00 0.00 -0.00 0.00 9 6 0.07 -0.05 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.44 0.61 0.04 -0.01 0.01 0.00 -0.00 0.00 0.00 11 1 -0.01 -0.01 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 1 -0.36 0.04 -0.53 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 -0.04 -0.07 -0.03 0.27 0.51 0.24 0.01 0.01 0.00 14 1 -0.02 0.05 -0.02 -0.25 0.68 -0.27 -0.00 0.01 -0.01 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 73.06534 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 292.723859 359.812213 488.508766 X 0.997498 0.059940 0.037485 Y -0.059247 0.998056 -0.019312 Z -0.038570 0.017043 0.999111 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29589 0.24072 0.17730 Rotational constants (GHZ): 6.16534 5.01579 3.69439 Zero-point vibrational energy 329806.0 (Joules/Mol) 78.82553 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 234.16 305.11 370.84 428.44 558.93 (Kelvin) 566.94 631.95 1080.61 1143.23 1254.82 1310.62 1416.52 1469.37 1492.10 1532.38 1585.75 1801.55 1824.53 1940.46 1997.88 2060.17 2072.43 2129.13 2153.37 2165.01 2198.16 2220.81 4391.33 4401.75 4491.35 4509.34 4544.31 4556.15 4568.52 4695.44 5229.64 Zero-point correction= 0.125616 (Hartree/Particle) Thermal correction to Energy= 0.131944 Thermal correction to Enthalpy= 0.132888 Thermal correction to Gibbs Free Energy= 0.096758 Sum of electronic and zero-point Energies= -232.628715 Sum of electronic and thermal Energies= -232.622388 Sum of electronic and thermal Enthalpies= -232.621443 Sum of electronic and thermal Free Energies= -232.657574 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.796 22.681 76.043 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.783 Rotational 0.889 2.981 25.445 Vibrational 81.019 16.720 11.815 Vibration 1 0.623 1.888 2.518 Vibration 2 0.643 1.823 2.026 Vibration 3 0.667 1.750 1.677 Vibration 4 0.691 1.678 1.429 Vibration 5 0.757 1.495 1.006 Vibration 6 0.761 1.483 0.985 Vibration 7 0.799 1.385 0.829 Q Log10(Q) Ln(Q) Total Bot 0.312358D-44 -44.505347 -102.477348 Total V=0 0.188005D+14 13.274170 30.564907 Vib (Bot) 0.156705D-56 -56.804917 -130.798154 Vib (Bot) 1 0.124115D+01 0.093825 0.216040 Vib (Bot) 2 0.935825D+00 -0.028805 -0.066326 Vib (Bot) 3 0.754408D+00 -0.122394 -0.281822 Vib (Bot) 4 0.639434D+00 -0.194204 -0.447172 Vib (Bot) 5 0.462642D+00 -0.334755 -0.770802 Vib (Bot) 6 0.454291D+00 -0.342666 -0.789018 Vib (Bot) 7 0.393818D+00 -0.404704 -0.931866 Vib (V=0) 0.943193D+01 0.974601 2.244101 Vib (V=0) 1 0.183808D+01 0.264364 0.608721 Vib (V=0) 2 0.156102D+01 0.193409 0.445341 Vib (V=0) 3 0.140506D+01 0.147695 0.340079 Vib (V=0) 4 0.131171D+01 0.117838 0.271333 Vib (V=0) 5 0.118120D+01 0.072325 0.166533 Vib (V=0) 6 0.117556D+01 0.070244 0.161744 Vib (V=0) 7 0.113647D+01 0.055558 0.127926 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245483D+08 7.390021 17.016152 Rotational 0.811986D+05 4.909549 11.304654 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060799 -0.000034089 -0.000033094 2 6 -0.000004537 0.000017919 -0.000007371 3 8 0.000044209 0.000002428 0.000010453 4 1 -0.000012945 0.000004206 -0.000004680 5 6 -0.000001510 -0.000007333 -0.000034089 6 1 0.000002715 0.000003975 0.000016000 7 1 0.000002191 0.000001535 0.000002291 8 1 0.000001305 0.000003982 0.000004712 9 6 -0.000018158 0.000001733 -0.000001729 10 1 0.000007207 -0.000002009 0.000002960 11 1 0.000007912 0.000000995 -0.000000992 12 1 -0.000002435 0.000003878 0.000004893 13 1 0.000019188 -0.000006510 0.000012492 14 1 0.000015657 0.000009289 0.000028155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060799 RMS 0.000017166 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020692 RMS 0.000008168 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 --- 0.00128 0.00212 0.00949 0.01637 0.02598 Eigenvalues --- 0.03129 0.03563 0.04144 0.04446 0.04571 Eigenvalues --- 0.04764 0.07108 0.08035 0.09636 0.11745 Eigenvalues --- 0.12838 0.13013 0.13217 0.14380 0.15111 Eigenvalues --- 0.16037 0.16903 0.18791 0.21274 0.30948 Eigenvalues --- 0.32904 0.33707 0.33752 0.34463 0.34871 Eigenvalues --- 0.35041 0.35345 0.35455 0.36198 0.36785 Eigenvalues --- 0.47455 Angle between quadratic step and forces= 75.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00116530 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77789 -0.00002 0.00000 -0.00004 -0.00004 2.77785 R2 2.82489 0.00002 0.00000 0.00021 0.00021 2.82510 R3 2.05542 -0.00000 0.00000 -0.00003 -0.00003 2.05539 R4 2.05264 -0.00001 0.00000 -0.00002 -0.00002 2.05262 R5 3.19609 0.00002 0.00000 0.00012 0.00012 3.19621 R6 2.82641 -0.00001 0.00000 -0.00002 -0.00002 2.82639 R7 2.82121 0.00001 0.00000 0.00002 0.00002 2.82122 R8 1.85451 -0.00001 0.00000 -0.00002 -0.00002 1.85449 R9 2.07690 -0.00000 0.00000 -0.00002 -0.00002 2.07688 R10 2.06781 -0.00000 0.00000 -0.00002 -0.00002 2.06779 R11 2.06700 0.00000 0.00000 0.00005 0.00005 2.06704 R12 2.06404 -0.00000 0.00000 0.00001 0.00001 2.06405 R13 2.07751 -0.00001 0.00000 -0.00002 -0.00002 2.07749 R14 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 A1 2.08952 0.00000 0.00000 0.00008 0.00008 2.08961 A2 2.09083 -0.00002 0.00000 -0.00020 -0.00020 2.09063 A3 1.98015 -0.00001 0.00000 -0.00017 -0.00017 1.97999 A4 1.90670 -0.00002 0.00000 -0.00027 -0.00027 1.90643 A5 2.00922 0.00002 0.00000 0.00028 0.00028 2.00950 A6 2.09404 -0.00002 0.00000 0.00002 0.00002 2.09405 A7 2.09059 0.00001 0.00000 -0.00003 -0.00003 2.09056 A8 1.95584 -0.00001 0.00000 -0.00023 -0.00023 1.95561 A9 1.89087 0.00000 0.00000 0.00011 0.00011 1.89098 A10 2.08392 0.00000 0.00000 0.00002 0.00002 2.08394 A11 1.93510 -0.00001 0.00000 -0.00018 -0.00018 1.93492 A12 1.93635 0.00000 0.00000 -0.00019 -0.00019 1.93617 A13 1.86759 0.00001 0.00000 0.00014 0.00014 1.86773 A14 1.97771 0.00000 0.00000 0.00006 0.00006 1.97777 A15 1.94645 -0.00001 0.00000 -0.00018 -0.00018 1.94628 A16 1.87100 0.00000 0.00000 0.00020 0.00020 1.87120 A17 1.87056 -0.00001 0.00000 -0.00023 -0.00023 1.87033 A18 1.92482 0.00000 0.00000 0.00001 0.00001 1.92483 A19 1.96090 -0.00000 0.00000 -0.00009 -0.00009 1.96081 A20 1.86868 0.00000 0.00000 -0.00000 -0.00000 1.86867 A21 1.94578 0.00001 0.00000 0.00010 0.00010 1.94588 A22 1.88519 0.00000 0.00000 -0.00003 -0.00003 1.88516 A23 1.91893 -0.00000 0.00000 -0.00005 -0.00005 1.91888 A24 1.88093 -0.00000 0.00000 0.00007 0.00007 1.88100 D1 0.14638 -0.00001 0.00000 0.00007 0.00007 0.14645 D2 -2.81115 -0.00001 0.00000 -0.00001 -0.00001 -2.81117 D3 2.81489 0.00001 0.00000 0.00054 0.00054 2.81543 D4 -0.14264 0.00001 0.00000 0.00046 0.00046 -0.14219 D5 -0.22860 -0.00000 0.00000 -0.00026 -0.00026 -0.22886 D6 -2.49599 -0.00001 0.00000 -0.00028 -0.00028 -2.49628 D7 0.18931 0.00000 0.00000 0.00028 0.00028 0.18959 D8 2.52486 0.00000 0.00000 0.00022 0.00022 2.52508 D9 -1.77703 -0.00001 0.00000 -0.00219 -0.00219 -1.77922 D10 0.28139 0.00000 0.00000 -0.00182 -0.00182 0.27957 D11 2.46573 -0.00000 0.00000 -0.00190 -0.00190 2.46383 D12 -2.86494 -0.00001 0.00000 -0.00216 -0.00216 -2.86710 D13 -0.80652 0.00000 0.00000 -0.00179 -0.00179 -0.80831 D14 1.37782 -0.00000 0.00000 -0.00187 -0.00187 1.37595 D15 1.18120 -0.00001 0.00000 -0.00211 -0.00211 1.17909 D16 -3.04356 0.00000 0.00000 -0.00174 -0.00174 -3.04530 D17 -0.85922 -0.00000 0.00000 -0.00182 -0.00182 -0.86105 D18 -0.38230 -0.00001 0.00000 -0.00202 -0.00202 -0.38432 D19 1.68460 -0.00000 0.00000 -0.00211 -0.00211 1.68250 D20 -2.54536 -0.00000 0.00000 -0.00197 -0.00197 -2.54733 D21 0.67573 0.00000 0.00000 -0.00190 -0.00190 0.67384 D22 2.74264 0.00000 0.00000 -0.00199 -0.00199 2.74065 D23 -1.48733 0.00000 0.00000 -0.00185 -0.00185 -1.48917 D24 2.94228 -0.00001 0.00000 -0.00210 -0.00210 2.94018 D25 -1.27400 -0.00000 0.00000 -0.00219 -0.00219 -1.27619 D26 0.77922 -0.00000 0.00000 -0.00205 -0.00205 0.77717 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004064 0.001800 NO RMS Displacement 0.001165 0.001200 YES Predicted change in Energy=-7.085155D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 -DE/DX = 0.0 ! ! R2 R(1,3) 1.495 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0862 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6914 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4957 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4929 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9814 -DE/DX = 0.0 ! ! R9 R(5,6) 1.099 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0942 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0938 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0922 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,13) 119.7256 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.7845 -DE/DX = 0.0 ! ! A3 A(3,1,13) 113.4448 -DE/DX = 0.0 ! ! A4 A(3,1,14) 109.2303 -DE/DX = 0.0 ! ! A5 A(13,1,14) 115.1359 -DE/DX = 0.0 ! ! A6 A(1,2,5) 119.9805 -DE/DX = 0.0 ! ! A7 A(1,2,9) 119.7804 -DE/DX = 0.0 ! ! A8 A(3,2,5) 112.0481 -DE/DX = 0.0 ! ! A9 A(3,2,9) 108.3455 -DE/DX = 0.0 ! ! A10 A(5,2,9) 119.4012 -DE/DX = 0.0 ! ! A11 A(1,3,4) 110.8628 -DE/DX = 0.0 ! ! A12 A(2,3,4) 110.9341 -DE/DX = 0.0 ! ! A13 A(2,5,6) 107.0132 -DE/DX = 0.0 ! ! A14 A(2,5,7) 113.3179 -DE/DX = 0.0 ! ! A15 A(2,5,8) 111.5135 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.2118 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1618 -DE/DX = 0.0 ! ! A18 A(7,5,8) 110.2847 -DE/DX = 0.0 ! ! A19 A(2,9,10) 112.3462 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.0672 -DE/DX = 0.0 ! ! A21 A(2,9,12) 111.4907 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.0119 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.944 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.7733 -DE/DX = 0.0 ! ! D1 D(13,1,2,5) 8.3908 -DE/DX = 0.0 ! ! D2 D(13,1,2,9) -161.068 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) 161.312 -DE/DX = 0.0 ! ! D4 D(14,1,2,9) -8.1468 -DE/DX = 0.0 ! ! D5 D(13,1,3,4) -13.1128 -DE/DX = 0.0 ! ! D6 D(14,1,3,4) -143.0261 -DE/DX = 0.0 ! ! D7 D(5,2,3,4) 10.8628 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 144.6764 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) -101.9419 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) 16.0184 -DE/DX = 0.0 ! ! D11 D(1,2,5,8) 141.1669 -DE/DX = 0.0 ! ! D12 D(3,2,5,6) -164.2729 -DE/DX = 0.0 ! ! D13 D(3,2,5,7) -46.3126 -DE/DX = 0.0 ! ! D14 D(3,2,5,8) 78.836 -DE/DX = 0.0 ! ! D15 D(9,2,5,6) 67.5569 -DE/DX = 0.0 ! ! D16 D(9,2,5,7) -174.4829 -DE/DX = 0.0 ! ! D17 D(9,2,5,8) -49.3343 -DE/DX = 0.0 ! ! D18 D(1,2,9,10) -22.0198 -DE/DX = 0.0 ! ! D19 D(1,2,9,11) 96.3999 -DE/DX = 0.0 ! ! D20 D(1,2,9,12) -145.9513 -DE/DX = 0.0 ! ! D21 D(3,2,9,10) 38.6081 -DE/DX = 0.0 ! ! D22 D(3,2,9,11) 157.0278 -DE/DX = 0.0 ! ! D23 D(3,2,9,12) -85.3234 -DE/DX = 0.0 ! ! D24 D(5,2,9,10) 168.4601 -DE/DX = 0.0 ! ! D25 D(5,2,9,11) -73.1201 -DE/DX = 0.0 ! ! D26 D(5,2,9,12) 44.5287 -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 0.723203D+00 0.183820D+01 0.613157D+01 x -0.374320D-01 -0.951426D-01 -0.317361D+00 y -0.594250D+00 -0.151043D+01 -0.503826D+01 z -0.410473D+00 -0.104332D+01 -0.348014D+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 0.432231D+02 0.640501D+01 0.712653D+01 aniso 0.905228D+01 0.134141D+01 0.149252D+01 xx 0.403505D+02 0.597932D+01 0.665289D+01 yx -0.122966D+01 -0.182217D+00 -0.202744D+00 yy 0.441944D+02 0.654894D+01 0.728668D+01 zx -0.440003D+01 -0.652017D+00 -0.725467D+00 zy 0.191786D+00 0.284198D-01 0.316212D-01 zz 0.451245D+02 0.668676D+01 0.744003D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.19371516 0.09751470 -0.08184839 6 -0.56373584 2.30431965 -1.58947818 8 2.46791823 1.39890688 -1.13747968 1 3.28762699 2.44797403 0.15354324 6 -1.14084323 4.75782765 -0.31048572 1 -3.20910382 4.92881647 -0.22943977 1 -0.44290065 4.85126229 1.63373064 1 -0.43775862 6.36596290 -1.40229265 6 -1.18677088 1.98713757 -4.32268764 1 -0.34594736 0.28219086 -5.12669368 1 -3.25222334 1.81144487 -4.46084499 1 -0.61952816 3.63967387 -5.42468446 1 0.08342187 0.17802814 1.96902904 1 0.05598100 -1.78488844 -0.88865255 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.723203D+00 0.183820D+01 0.613157D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.723203D+00 0.183820D+01 0.613157D+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 0.432231D+02 0.640501D+01 0.712653D+01 aniso 0.905228D+01 0.134141D+01 0.149252D+01 xx 0.408879D+02 0.605896D+01 0.674151D+01 yx -0.304566D+01 -0.451321D+00 -0.502162D+00 yy 0.444819D+02 0.659154D+01 0.733408D+01 zx 0.372530D+01 0.552033D+00 0.614219D+00 zy -0.249821D+00 -0.370197D-01 -0.411900D-01 zz 0.442995D+02 0.656451D+01 0.730401D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C4H9O1(1+)\BESSELMAN\11-Aug- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C4H9O(+1) protonated 2,2-dimethyloxirane\\1,1\C,0.1059762649,0 .0034315992,0.0616787092\C,-0.2211882908,0.0050480571,1.4948038878\O,1 .354973276,0.0377427271,0.8823192029\H,1.7677042017,-0.8514239352,0.92 82667686\C,-0.5258643639,-1.2819255613,2.1933026764\H,-1.6182352248,-1 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The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 6 minutes 35.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 11 12:06:56 2020.