Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198770/Gau-1499637.inp" -scrdir="/scratch/webmo-1704971/198770/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1499638. 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 16-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ---------------------- C7H7O3NF(+1) arenium A ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 F 8 B8 3 A7 4 D6 0 N 7 B9 8 A8 3 D7 0 O 10 B10 7 A9 8 D8 0 O 10 B11 7 A10 8 D9 0 H 7 B12 8 A11 3 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 4 A13 3 D12 0 H 4 B15 5 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.40869 B2 1.37114 B3 1.3431 B4 1.34258 B5 1.34201 B6 1.50674 B7 1.54872 B8 1.49109 B9 1.51586 B10 1.22323 B11 1.21911 B12 1.11532 B13 1.10411 B14 1.10446 B15 1.10214 B16 1.115 B17 1.11577 B18 1.1158 A1 118.90116 A2 128.30182 A3 123.28723 A4 124.71658 A5 124.76636 A6 117.85852 A7 120.60368 A8 111.4936 A9 118.47458 A10 110.64732 A11 107.39106 A12 116.38991 A13 117.79901 A14 117.14099 A15 107.71814 A16 110.16517 A17 110.09504 D1 1.54998 D2 -179.26426 D3 1.21497 D4 0.71899 D5 6.71236 D6 152.15372 D7 -106.86547 D8 -175.68457 D9 0.91884 D10 133.68376 D11 171.65781 D12 -179.11765 D13 -179.06401 D14 179.30437 D15 -62.46948 D16 61.04924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4087 estimate D2E/DX2 ! ! R2 R(1,17) 1.115 estimate D2E/DX2 ! ! R3 R(1,18) 1.1158 estimate D2E/DX2 ! ! R4 R(1,19) 1.1158 estimate D2E/DX2 ! ! R5 R(2,3) 1.3711 estimate D2E/DX2 ! ! R6 R(3,4) 1.3431 estimate D2E/DX2 ! ! R7 R(3,8) 1.5487 estimate D2E/DX2 ! ! R8 R(4,5) 1.3426 estimate D2E/DX2 ! ! R9 R(4,16) 1.1021 estimate D2E/DX2 ! ! R10 R(5,6) 1.342 estimate D2E/DX2 ! ! R11 R(5,15) 1.1045 estimate D2E/DX2 ! ! R12 R(6,7) 1.5067 estimate D2E/DX2 ! ! R13 R(6,14) 1.1041 estimate D2E/DX2 ! ! R14 R(7,8) 1.5935 estimate D2E/DX2 ! ! R15 R(7,10) 1.5159 estimate D2E/DX2 ! ! R16 R(7,13) 1.1153 estimate D2E/DX2 ! ! R17 R(8,9) 1.4911 estimate D2E/DX2 ! ! R18 R(10,11) 1.2232 estimate D2E/DX2 ! ! R19 R(10,12) 1.2191 estimate D2E/DX2 ! ! A1 A(2,1,17) 107.7181 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.1652 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.095 estimate D2E/DX2 ! ! A4 A(17,1,18) 108.5414 estimate D2E/DX2 ! ! A5 A(17,1,19) 108.5981 estimate D2E/DX2 ! ! A6 A(18,1,19) 111.6147 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.9012 estimate D2E/DX2 ! ! A8 A(2,3,4) 128.3018 estimate D2E/DX2 ! ! A9 A(2,3,8) 113.6036 estimate D2E/DX2 ! ! A10 A(4,3,8) 117.8585 estimate D2E/DX2 ! ! A11 A(3,4,5) 123.2872 estimate D2E/DX2 ! ! A12 A(3,4,16) 119.5712 estimate D2E/DX2 ! ! A13 A(5,4,16) 117.141 estimate D2E/DX2 ! ! A14 A(4,5,6) 124.7166 estimate D2E/DX2 ! ! A15 A(4,5,15) 117.799 estimate D2E/DX2 ! ! A16 A(6,5,15) 117.4836 estimate D2E/DX2 ! ! A17 A(5,6,7) 124.7664 estimate D2E/DX2 ! ! A18 A(5,6,14) 118.8371 estimate D2E/DX2 ! ! A19 A(7,6,14) 116.3899 estimate D2E/DX2 ! ! A20 A(6,7,8) 108.6194 estimate D2E/DX2 ! ! A21 A(6,7,10) 111.2573 estimate D2E/DX2 ! ! A22 A(6,7,13) 108.8805 estimate D2E/DX2 ! ! A23 A(8,7,10) 111.4936 estimate D2E/DX2 ! ! A24 A(8,7,13) 107.3911 estimate D2E/DX2 ! ! A25 A(10,7,13) 109.0903 estimate D2E/DX2 ! ! A26 A(3,8,7) 118.6258 estimate D2E/DX2 ! ! A27 A(3,8,9) 120.6037 estimate D2E/DX2 ! ! A28 A(7,8,9) 119.6906 estimate D2E/DX2 ! ! A29 A(7,10,11) 118.4746 estimate D2E/DX2 ! ! A30 A(7,10,12) 110.6473 estimate D2E/DX2 ! ! A31 A(11,10,12) 130.7687 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 179.3044 estimate D2E/DX2 ! ! D2 D(18,1,2,3) -62.4695 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 61.0492 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 1.55 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 175.7843 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.2643 estimate D2E/DX2 ! ! D7 D(2,3,4,16) 1.0212 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 6.7124 estimate D2E/DX2 ! ! D9 D(8,3,4,16) -173.0022 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 169.1871 estimate D2E/DX2 ! ! D11 D(2,3,8,9) -22.7303 estimate D2E/DX2 ! ! D12 D(4,3,8,7) -15.9289 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 152.1537 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 1.215 estimate D2E/DX2 ! ! D15 D(3,4,5,15) -179.1176 estimate D2E/DX2 ! ! D16 D(16,4,5,6) -179.064 estimate D2E/DX2 ! ! D17 D(16,4,5,15) 0.6034 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.719 estimate D2E/DX2 ! ! D19 D(4,5,6,14) 179.7439 estimate D2E/DX2 ! ! D20 D(15,5,6,7) -178.9494 estimate D2E/DX2 ! ! D21 D(15,5,6,14) 0.0755 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -9.2957 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 113.7923 estimate D2E/DX2 ! ! D24 D(5,6,7,13) -125.9469 estimate D2E/DX2 ! ! D25 D(14,6,7,8) 171.6578 estimate D2E/DX2 ! ! D26 D(14,6,7,10) -65.2541 estimate D2E/DX2 ! ! D27 D(14,6,7,13) 55.0066 estimate D2E/DX2 ! ! D28 D(6,7,8,3) 16.0803 estimate D2E/DX2 ! ! D29 D(6,7,8,9) -152.1137 estimate D2E/DX2 ! ! D30 D(10,7,8,3) -106.8655 estimate D2E/DX2 ! ! D31 D(10,7,8,9) 84.9406 estimate D2E/DX2 ! ! D32 D(13,7,8,3) 133.6838 estimate D2E/DX2 ! ! D33 D(13,7,8,9) -34.5102 estimate D2E/DX2 ! ! D34 D(6,7,10,11) 62.8903 estimate D2E/DX2 ! ! D35 D(6,7,10,12) -120.5063 estimate D2E/DX2 ! ! D36 D(8,7,10,11) -175.6846 estimate D2E/DX2 ! ! D37 D(8,7,10,12) 0.9188 estimate D2E/DX2 ! ! D38 D(13,7,10,11) -57.2465 estimate D2E/DX2 ! ! D39 D(13,7,10,12) 119.357 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= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.408692 3 6 0 1.200373 0.000000 2.071365 4 6 0 2.438373 0.028510 1.551293 5 6 0 3.552696 0.010931 2.299952 6 6 0 3.572156 -0.059936 3.639948 7 6 0 2.347631 -0.146383 4.513643 8 6 0 1.059240 0.104323 3.610107 9 9 0 -0.170361 0.684854 4.222000 10 7 0 2.274519 -1.481995 5.226818 11 8 0 3.161463 -1.769681 6.018568 12 8 0 1.249295 -2.071658 4.931117 13 1 0 2.387002 0.670434 5.272060 14 1 0 4.546853 -0.072393 4.158468 15 1 0 4.524920 0.052426 1.777557 16 1 0 2.568032 0.073201 0.457718 17 1 0 -1.062032 -0.012895 -0.339333 18 1 0 0.484121 0.928780 -0.384638 19 1 0 0.507231 -0.916927 -0.383364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408692 0.000000 3 C 2.394045 1.371143 0.000000 4 C 2.890153 2.442705 1.343105 0.000000 5 C 4.232203 3.662801 2.363428 1.342578 0.000000 6 C 5.100305 4.212172 2.844186 2.378185 1.342010 7 C 5.089771 3.895320 2.702285 2.968895 2.525343 8 C 3.763741 2.445220 1.548718 2.479207 2.818254 9 F 4.280576 2.900474 2.640675 3.790640 4.243771 10 N 5.889769 4.684852 3.647874 3.977179 3.525495 11 O 7.024940 5.863239 4.749532 4.869588 4.141467 12 O 5.492579 4.273171 3.531620 4.153050 4.070119 13 H 5.825966 4.590520 3.478795 3.776084 3.259940 14 H 6.162140 5.314168 3.944637 3.354583 2.109354 15 H 4.861827 4.540233 3.337916 2.098916 1.104463 16 H 2.609531 2.739434 2.116532 1.102142 2.089800 17 H 1.115000 2.045403 3.306072 3.978570 5.316212 18 H 1.115775 2.076786 2.721691 2.894377 4.179189 19 H 1.115799 2.075935 2.710516 2.892414 4.163647 6 7 8 9 10 6 C 0.000000 7 C 1.506744 0.000000 8 C 2.518456 1.593481 0.000000 9 F 3.860042 2.667638 1.491089 0.000000 10 N 2.494849 1.515858 2.570421 3.417943 0.000000 11 O 2.957994 2.358436 3.705660 4.511480 1.223233 12 O 3.333141 2.255507 2.552662 3.180666 1.219109 13 H 2.145185 1.115318 2.201254 2.764587 2.155841 14 H 1.104107 2.228947 3.534880 4.778029 2.879558 15 H 2.094966 3.502325 3.920698 5.331128 4.395015 16 H 3.339547 4.067840 3.494994 4.694969 5.024849 17 H 6.108403 5.932537 4.484598 4.699754 6.653787 18 H 5.168250 5.349935 4.119282 4.659287 6.364417 19 H 5.129838 5.287862 4.158783 4.922826 5.909040 11 12 13 14 15 11 O 0.000000 12 O 2.220388 0.000000 13 H 2.666688 2.988258 0.000000 14 H 2.874033 3.932930 2.541030 0.000000 15 H 4.813030 5.018605 4.142967 2.384281 0.000000 16 H 5.888245 5.133302 4.854621 4.199104 2.360470 17 H 7.832440 6.112151 6.621972 7.189809 5.974908 18 H 7.446536 6.151860 5.973770 6.176403 4.665956 19 H 6.982612 5.488878 6.167420 6.136776 4.663802 16 17 18 19 16 H 0.000000 17 H 3.717536 0.000000 18 H 2.405050 1.810910 0.000000 19 H 2.436119 1.811574 1.845852 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.626432 -0.147825 -0.628326 2 8 0 -2.404015 -0.729169 -0.238265 3 6 0 -1.332824 0.088103 0.015995 4 6 0 -1.280297 1.429469 -0.027680 5 6 0 -0.165207 2.131953 0.228456 6 6 0 1.025196 1.592156 0.532675 7 6 0 1.301088 0.113433 0.619495 8 6 0 -0.084674 -0.668552 0.533801 9 9 0 -0.222109 -2.001635 1.187521 10 7 0 2.258286 -0.331846 -0.468313 11 8 0 3.391320 0.129147 -0.472707 12 8 0 1.740646 -1.178727 -1.176173 13 1 0 1.750100 -0.112083 1.615218 14 1 0 1.881455 2.263064 0.721767 15 1 0 -0.228130 3.233597 0.180922 16 1 0 -2.188007 2.001417 -0.279980 17 1 0 -4.356301 -0.973644 -0.797266 18 1 0 -4.016395 0.509598 0.184494 19 1 0 -3.496438 0.413260 -1.583989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5593460 0.6583776 0.5416727 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.3176451688 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 2.17D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -650.899906839 A.U. after 19 cycles NFock= 19 Conv=0.32D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -24.90770 -19.36173 -19.35551 -19.35367 -14.75333 Alpha occ. eigenvalues -- -10.55833 -10.48428 -10.47545 -10.42268 -10.42018 Alpha occ. eigenvalues -- -10.39171 -10.38855 -1.42709 -1.39213 -1.26522 Alpha occ. eigenvalues -- -1.26459 -1.09564 -1.02595 -0.97263 -0.91047 Alpha occ. eigenvalues -- -0.87768 -0.83183 -0.80426 -0.75190 -0.74915 Alpha occ. eigenvalues -- -0.73938 -0.72127 -0.71056 -0.69366 -0.67365 Alpha occ. eigenvalues -- -0.66656 -0.65177 -0.63412 -0.62518 -0.61130 Alpha occ. eigenvalues -- -0.58676 -0.57895 -0.56971 -0.52099 -0.51791 Alpha occ. eigenvalues -- -0.50898 -0.50047 -0.49361 -0.43644 Alpha virt. eigenvalues -- -0.36044 -0.26438 -0.23757 -0.19318 -0.14887 Alpha virt. eigenvalues -- -0.13020 -0.12633 -0.11658 -0.10737 -0.09745 Alpha virt. eigenvalues -- -0.09395 -0.08237 -0.07115 -0.07018 -0.06219 Alpha virt. eigenvalues -- -0.05284 -0.04675 -0.04136 -0.03635 -0.02824 Alpha virt. eigenvalues -- -0.02303 -0.02081 -0.01274 -0.00459 0.00113 Alpha virt. eigenvalues -- 0.00405 0.01173 0.01540 0.02071 0.02358 Alpha virt. eigenvalues -- 0.02501 0.03557 0.04242 0.04506 0.05059 Alpha virt. eigenvalues -- 0.06334 0.06530 0.06845 0.07368 0.07504 Alpha virt. eigenvalues -- 0.08429 0.09004 0.09383 0.09537 0.10149 Alpha virt. eigenvalues -- 0.11102 0.11699 0.12369 0.13011 0.13416 Alpha virt. eigenvalues -- 0.13890 0.14881 0.16402 0.16648 0.17295 Alpha virt. eigenvalues -- 0.18603 0.19020 0.19523 0.19901 0.21116 Alpha virt. eigenvalues -- 0.21348 0.22364 0.23112 0.24568 0.25905 Alpha virt. eigenvalues -- 0.26494 0.27496 0.28866 0.28936 0.29641 Alpha virt. eigenvalues -- 0.30985 0.31102 0.32466 0.33332 0.34278 Alpha virt. eigenvalues -- 0.35377 0.35779 0.36974 0.37913 0.38553 Alpha virt. eigenvalues -- 0.39331 0.40042 0.41019 0.42760 0.44547 Alpha virt. eigenvalues -- 0.45111 0.45633 0.45899 0.47376 0.48718 Alpha virt. eigenvalues -- 0.48856 0.49512 0.50061 0.50832 0.52196 Alpha virt. eigenvalues -- 0.53909 0.55487 0.56456 0.57196 0.58194 Alpha virt. eigenvalues -- 0.58912 0.59339 0.62723 0.63140 0.63974 Alpha virt. eigenvalues -- 0.65392 0.66442 0.66920 0.70770 0.71456 Alpha virt. eigenvalues -- 0.72198 0.75275 0.77178 0.79151 0.79277 Alpha virt. eigenvalues -- 0.80549 0.81308 0.85637 0.86179 0.87659 Alpha virt. eigenvalues -- 0.89416 0.90349 0.91827 0.93292 0.94407 Alpha virt. eigenvalues -- 0.96628 0.97528 0.98139 0.99150 0.99332 Alpha virt. eigenvalues -- 1.00705 1.02015 1.03062 1.04696 1.06740 Alpha virt. eigenvalues -- 1.07226 1.08241 1.09845 1.11313 1.12624 Alpha virt. eigenvalues -- 1.13640 1.14438 1.17119 1.19660 1.20756 Alpha virt. eigenvalues -- 1.21781 1.23424 1.26275 1.26815 1.28605 Alpha virt. eigenvalues -- 1.29045 1.29597 1.31484 1.33725 1.35407 Alpha virt. eigenvalues -- 1.36817 1.38333 1.42138 1.42835 1.44467 Alpha virt. eigenvalues -- 1.45385 1.45764 1.47034 1.48340 1.51358 Alpha virt. eigenvalues -- 1.54052 1.55144 1.57313 1.58909 1.62928 Alpha virt. eigenvalues -- 1.63617 1.67683 1.70425 1.70613 1.74584 Alpha virt. eigenvalues -- 1.76190 1.81173 1.83559 1.84843 1.88569 Alpha virt. eigenvalues -- 1.89751 1.90372 1.93876 1.94497 1.98625 Alpha virt. eigenvalues -- 1.99439 2.00331 2.05137 2.06073 2.08938 Alpha virt. eigenvalues -- 2.11206 2.11740 2.13474 2.16938 2.23633 Alpha virt. eigenvalues -- 2.24131 2.26520 2.28638 2.31807 2.34823 Alpha virt. eigenvalues -- 2.38549 2.41244 2.42429 2.44314 2.46077 Alpha virt. eigenvalues -- 2.50240 2.52765 2.53119 2.54948 2.56413 Alpha virt. eigenvalues -- 2.60239 2.64086 2.64921 2.67119 2.69604 Alpha virt. eigenvalues -- 2.71324 2.80076 2.81509 2.84209 2.88511 Alpha virt. eigenvalues -- 2.89453 2.93334 2.95320 2.97992 2.99560 Alpha virt. eigenvalues -- 3.01774 3.03145 3.05994 3.07768 3.10372 Alpha virt. eigenvalues -- 3.11768 3.14681 3.18979 3.23145 3.24504 Alpha virt. eigenvalues -- 3.26181 3.28073 3.29710 3.31060 3.31798 Alpha virt. eigenvalues -- 3.34977 3.36139 3.39505 3.40835 3.42172 Alpha virt. eigenvalues -- 3.43187 3.45318 3.45742 3.48862 3.51661 Alpha virt. eigenvalues -- 3.53261 3.54251 3.56350 3.58612 3.62325 Alpha virt. eigenvalues -- 3.65979 3.67811 3.70805 3.71612 3.75944 Alpha virt. eigenvalues -- 3.77097 3.81345 3.87461 3.96632 4.00118 Alpha virt. eigenvalues -- 4.02929 4.06376 4.17523 4.23043 4.36413 Alpha virt. eigenvalues -- 4.44722 4.49170 4.64777 4.69044 4.73399 Alpha virt. eigenvalues -- 4.81336 4.85402 4.86230 4.87405 4.90081 Alpha virt. eigenvalues -- 4.92280 5.10800 5.21065 5.30256 5.67567 Alpha virt. eigenvalues -- 5.75202 6.13130 6.17059 6.26831 6.35460 Alpha virt. eigenvalues -- 6.54757 6.59854 6.61358 6.67766 6.75623 Alpha virt. eigenvalues -- 6.78753 6.79573 6.82319 6.85572 6.87700 Alpha virt. eigenvalues -- 6.99463 7.07587 7.09421 7.23979 7.32216 Alpha virt. eigenvalues -- 8.86771 8.89469 9.01609 9.16919 9.40400 Alpha virt. eigenvalues -- 23.40111 23.47921 23.70230 23.77476 23.86027 Alpha virt. eigenvalues -- 23.96749 24.00467 35.33208 49.76004 49.81587 Alpha virt. eigenvalues -- 49.84780 66.61355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931967 0.171093 -0.003954 -0.188165 -0.044554 -0.006007 2 O 0.171093 8.226823 0.298957 0.099903 0.051649 -0.009276 3 C -0.003954 0.298957 9.451581 -2.454977 0.958950 -1.776956 4 C -0.188165 0.099903 -2.454977 10.387171 -2.403196 1.664992 5 C -0.044554 0.051649 0.958950 -2.403196 8.829005 -1.255015 6 C -0.006007 -0.009276 -1.776956 1.664992 -1.255015 8.032091 7 C 0.023088 -0.001548 1.797884 -2.675046 1.933462 -2.767244 8 C 0.064225 -0.401446 -2.271259 0.852939 -2.182982 1.656405 9 F 0.003259 0.025647 -0.253231 -0.037401 -0.001226 -0.028339 10 N 0.001659 0.001260 0.087483 -0.036554 0.079973 0.120772 11 O -0.000350 0.000336 -0.053599 0.055116 -0.020661 0.027147 12 O -0.000175 -0.003401 -0.007556 -0.025778 0.002487 -0.027451 13 H -0.000016 -0.000252 -0.006523 -0.004357 0.028114 -0.042599 14 H 0.000192 0.000170 -0.000975 0.032330 -0.049878 0.406064 15 H 0.000685 -0.000042 0.010926 -0.063278 0.402583 -0.013669 16 H 0.000825 -0.006603 -0.142001 0.476214 -0.010928 0.033175 17 H 0.406671 -0.039105 0.022295 -0.016983 -0.001158 -0.000520 18 H 0.401011 -0.029090 -0.032575 -0.006592 0.034598 -0.003137 19 H 0.404521 -0.032293 -0.051115 0.049131 0.001513 0.005415 7 8 9 10 11 12 1 C 0.023088 0.064225 0.003259 0.001659 -0.000350 -0.000175 2 O -0.001548 -0.401446 0.025647 0.001260 0.000336 -0.003401 3 C 1.797884 -2.271259 -0.253231 0.087483 -0.053599 -0.007556 4 C -2.675046 0.852939 -0.037401 -0.036554 0.055116 -0.025778 5 C 1.933462 -2.182982 -0.001226 0.079973 -0.020661 0.002487 6 C -2.767244 1.656405 -0.028339 0.120772 0.027147 -0.027451 7 C 10.400744 -3.013019 0.001866 -0.131662 -0.102749 -0.063600 8 C -3.013019 10.823518 0.525916 -0.110155 0.106205 0.121541 9 F 0.001866 0.525916 8.941819 -0.026492 -0.000315 0.003681 10 N -0.131662 -0.110155 -0.026492 6.103586 0.442266 0.318184 11 O -0.102749 0.106205 -0.000315 0.442266 7.680115 -0.040127 12 O -0.063600 0.121541 0.003681 0.318184 -0.040127 7.820226 13 H 0.450322 -0.082550 -0.003072 0.003981 -0.015810 0.003354 14 H -0.035056 0.001193 -0.000157 -0.004742 0.002824 -0.000943 15 H 0.017288 -0.005229 0.000035 -0.000614 0.000087 0.000035 16 H 0.004208 -0.011486 -0.000052 -0.000054 -0.000021 -0.000002 17 H 0.000266 0.003804 0.000003 0.000000 0.000000 0.000001 18 H 0.006156 -0.002518 0.000097 -0.000070 0.000001 0.000007 19 H -0.006357 -0.004393 0.000031 0.000174 -0.000001 -0.000030 13 14 15 16 17 18 1 C -0.000016 0.000192 0.000685 0.000825 0.406671 0.401011 2 O -0.000252 0.000170 -0.000042 -0.006603 -0.039105 -0.029090 3 C -0.006523 -0.000975 0.010926 -0.142001 0.022295 -0.032575 4 C -0.004357 0.032330 -0.063278 0.476214 -0.016983 -0.006592 5 C 0.028114 -0.049878 0.402583 -0.010928 -0.001158 0.034598 6 C -0.042599 0.406064 -0.013669 0.033175 -0.000520 -0.003137 7 C 0.450322 -0.035056 0.017288 0.004208 0.000266 0.006156 8 C -0.082550 0.001193 -0.005229 -0.011486 0.003804 -0.002518 9 F -0.003072 -0.000157 0.000035 -0.000052 0.000003 0.000097 10 N 0.003981 -0.004742 -0.000614 -0.000054 0.000000 -0.000070 11 O -0.015810 0.002824 0.000087 -0.000021 0.000000 0.000001 12 O 0.003354 -0.000943 0.000035 -0.000002 0.000001 0.000007 13 H 0.441346 -0.002335 -0.000178 0.000030 0.000000 -0.000003 14 H -0.002335 0.473401 -0.006659 -0.000264 0.000000 0.000001 15 H -0.000178 -0.006659 0.509563 -0.006418 -0.000002 0.000011 16 H 0.000030 -0.000264 -0.006418 0.487423 -0.000135 0.000745 17 H 0.000000 0.000000 -0.000002 -0.000135 0.473287 -0.019679 18 H -0.000003 0.000001 0.000011 0.000745 -0.019679 0.531135 19 H 0.000001 -0.000001 0.000040 -0.000377 -0.019348 -0.040217 19 1 C 0.404521 2 O -0.032293 3 C -0.051115 4 C 0.049131 5 C 0.001513 6 C 0.005415 7 C -0.006357 8 C -0.004393 9 F 0.000031 10 N 0.000174 11 O -0.000001 12 O -0.000030 13 H 0.000001 14 H -0.000001 15 H 0.000040 16 H -0.000377 17 H -0.019348 18 H -0.040217 19 H 0.532102 Mulliken charges: 1 1 C -0.165974 2 O -0.352782 3 C 0.426645 4 C 0.294530 5 C -0.352738 6 C -0.015848 7 C 0.160994 8 C -0.070708 9 F -0.152069 10 N 0.151006 11 O -0.080463 12 O -0.100452 13 H 0.230548 14 H 0.184833 15 H 0.154836 16 H 0.175718 17 H 0.190601 18 H 0.160119 19 H 0.161203 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.345950 2 O -0.352782 3 C 0.426645 4 C 0.470248 5 C -0.197901 6 C 0.168985 7 C 0.391542 8 C -0.070708 9 F -0.152069 10 N 0.151006 11 O -0.080463 12 O -0.100452 Electronic spatial extent (au): = 2073.0174 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6129 Y= 5.4940 Z= 1.8105 Tot= 6.8202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9380 YY= -55.0914 ZZ= -63.7975 XY= -1.9448 XZ= 9.1037 YZ= -0.0232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0043 YY= -1.1491 ZZ= -9.8552 XY= -1.9448 XZ= 9.1037 YZ= -0.0232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -79.2493 YYY= 17.4095 ZZZ= 3.8715 XYY= 0.1329 XXY= 0.6464 XXZ= -3.1993 XZZ= 2.4093 YZZ= -5.1565 YYZ= 2.6622 XYZ= -0.8908 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1403.2715 YYYY= -509.8965 ZZZZ= -222.4856 XXXY= 15.4589 XXXZ= 70.6213 YYYX= 0.7032 YYYZ= -4.1268 ZZZX= 5.9078 ZZZY= -16.3806 XXYY= -345.4886 XXZZ= -299.0690 YYZZ= -144.6704 XXYZ= 1.2833 YYXZ= 9.2912 ZZXY= 4.4014 N-N= 7.033176451688D+02 E-N=-2.916659703967D+03 KE= 6.479559400224D+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 0.000263747 0.000040225 -0.032771641 2 8 0.029893981 0.001589843 0.037924250 3 6 -0.104786891 0.009299172 0.075612358 4 6 -0.017758533 -0.003047224 -0.057688230 5 6 0.075597116 0.002911497 0.024047332 6 6 0.020118366 -0.006487612 0.024607284 7 6 -0.022842989 0.049934262 -0.037668224 8 6 -0.028057547 0.025904803 -0.016984517 9 9 0.090297770 -0.050995770 -0.045101047 10 7 -0.000603296 -0.003083566 0.017982672 11 8 -0.021989332 0.005051374 -0.022593830 12 8 0.006837578 -0.015374401 0.009060986 13 1 -0.001848144 -0.011002426 -0.004646186 14 1 -0.012925325 -0.005276658 -0.002679906 15 1 -0.010844104 0.000374670 0.007190841 16 1 -0.006048161 0.000049283 0.010060280 17 1 0.015781956 0.000129729 0.009189064 18 1 -0.005388510 -0.012665122 0.002225714 19 1 -0.005697683 0.012647920 0.002232801 ------------------------------------------------------------------- Cartesian Forces: Max 0.104786891 RMS 0.030569753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112824774 RMS 0.020720019 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00253 0.00279 0.00633 0.01510 Eigenvalues --- 0.01565 0.01577 0.01823 0.02074 0.02706 Eigenvalues --- 0.02845 0.02852 0.05316 0.05793 0.06617 Eigenvalues --- 0.10266 0.10666 0.15165 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19805 Eigenvalues --- 0.22079 0.23722 0.24265 0.24373 0.24888 Eigenvalues --- 0.25000 0.25000 0.25000 0.27431 0.30769 Eigenvalues --- 0.31044 0.31994 0.31996 0.32043 0.32076 Eigenvalues --- 0.33193 0.33232 0.33330 0.33446 0.44210 Eigenvalues --- 0.50758 0.53177 0.53998 0.56638 0.93965 Eigenvalues --- 0.95779 RFO step: Lambda=-9.02525501D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.05569489 RMS(Int)= 0.00103977 Iteration 2 RMS(Cart)= 0.00136370 RMS(Int)= 0.00026050 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00026050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66204 0.01912 0.00000 0.02332 0.02332 2.68537 R2 2.10705 -0.01783 0.00000 -0.02817 -0.02817 2.07888 R3 2.10851 -0.01365 0.00000 -0.02160 -0.02160 2.08691 R4 2.10855 -0.01375 0.00000 -0.02176 -0.02176 2.08679 R5 2.59108 -0.03960 0.00000 -0.04301 -0.04301 2.54808 R6 2.53810 0.04223 0.00000 0.04490 0.04451 2.58261 R7 2.92665 -0.08489 0.00000 -0.15245 -0.15250 2.77416 R8 2.53710 0.07338 0.00000 0.07688 0.07652 2.61362 R9 2.08275 -0.01069 0.00000 -0.01634 -0.01634 2.06640 R10 2.53603 0.00440 0.00000 0.00609 0.00609 2.54212 R11 2.08713 -0.01293 0.00000 -0.01989 -0.01989 2.06724 R12 2.84733 -0.00476 0.00000 -0.01134 -0.01098 2.83635 R13 2.08646 -0.01261 0.00000 -0.01937 -0.01937 2.06709 R14 3.01124 -0.04089 0.00000 -0.08781 -0.08743 2.92381 R15 2.86456 0.01467 0.00000 0.02393 0.02393 2.88848 R16 2.10765 -0.01128 0.00000 -0.01784 -0.01784 2.08981 R17 2.81775 -0.11282 0.00000 -0.17294 -0.17294 2.64480 R18 2.31158 -0.03176 0.00000 -0.02002 -0.02002 2.29156 R19 2.30378 -0.00051 0.00000 -0.00032 -0.00032 2.30346 A1 1.88004 -0.00749 0.00000 -0.01993 -0.01989 1.86014 A2 1.92275 0.00430 0.00000 0.01141 0.01139 1.93414 A3 1.92152 0.00431 0.00000 0.01142 0.01140 1.93292 A4 1.89441 0.00087 0.00000 0.00176 0.00180 1.89620 A5 1.89540 0.00083 0.00000 0.00165 0.00168 1.89708 A6 1.94804 -0.00311 0.00000 -0.00715 -0.00721 1.94083 A7 2.07522 -0.00101 0.00000 -0.00193 -0.00193 2.07328 A8 2.23929 0.00401 0.00000 0.00693 0.00717 2.24646 A9 1.98276 0.00543 0.00000 0.00983 0.01009 1.99285 A10 2.05702 -0.00926 0.00000 -0.01632 -0.01685 2.04017 A11 2.15177 -0.00540 0.00000 0.00249 0.00175 2.15352 A12 2.08691 -0.00231 0.00000 -0.01426 -0.01389 2.07302 A13 2.04450 0.00771 0.00000 0.01177 0.01214 2.05664 A14 2.17671 -0.01913 0.00000 -0.02929 -0.02963 2.14709 A15 2.05598 0.01077 0.00000 0.01779 0.01796 2.07394 A16 2.05048 0.00836 0.00000 0.01150 0.01167 2.06214 A17 2.17758 -0.01485 0.00000 -0.03492 -0.03454 2.14305 A18 2.07410 0.01166 0.00000 0.02839 0.02819 2.10229 A19 2.03139 0.00320 0.00000 0.00651 0.00632 2.03771 A20 1.89577 0.01951 0.00000 0.03558 0.03612 1.93189 A21 1.94181 -0.00570 0.00000 -0.01321 -0.01353 1.92828 A22 1.90032 -0.00217 0.00000 0.00788 0.00760 1.90792 A23 1.94593 -0.01174 0.00000 -0.02097 -0.02093 1.92500 A24 1.87433 -0.00037 0.00000 0.00343 0.00263 1.87696 A25 1.90398 0.00080 0.00000 -0.01148 -0.01140 1.89258 A26 2.07041 0.03087 0.00000 0.04810 0.04848 2.11889 A27 2.10493 -0.01396 0.00000 -0.02078 -0.02121 2.08372 A28 2.08900 -0.01570 0.00000 -0.02237 -0.02270 2.06630 A29 2.06777 -0.01240 0.00000 -0.02312 -0.02335 2.04442 A30 1.93116 0.02813 0.00000 0.05421 0.05398 1.98514 A31 2.28234 -0.01538 0.00000 -0.02882 -0.02905 2.25329 D1 3.12945 -0.00009 0.00000 -0.00054 -0.00054 3.12891 D2 -1.09030 -0.00105 0.00000 -0.00375 -0.00383 -1.09413 D3 1.06551 0.00090 0.00000 0.00279 0.00287 1.06838 D4 0.02705 -0.00100 0.00000 -0.00323 -0.00313 0.02393 D5 3.06802 0.00065 0.00000 0.00122 0.00111 3.06912 D6 -3.12875 0.00102 0.00000 0.00259 0.00252 -3.12623 D7 0.01782 0.00030 0.00000 0.00160 0.00162 0.01944 D8 0.11715 -0.00146 0.00000 -0.00338 -0.00319 0.11397 D9 -3.01946 -0.00218 0.00000 -0.00437 -0.00409 -3.02354 D10 2.95287 0.00110 0.00000 0.00843 0.00840 2.96127 D11 -0.39672 0.00597 0.00000 0.03285 0.03271 -0.36400 D12 -0.27801 0.00328 0.00000 0.01364 0.01338 -0.26463 D13 2.65558 0.00816 0.00000 0.03806 0.03770 2.69328 D14 0.02121 -0.00254 0.00000 -0.00454 -0.00421 0.01700 D15 -3.12619 -0.00168 0.00000 -0.00517 -0.00504 -3.13123 D16 -3.12526 -0.00186 0.00000 -0.00363 -0.00338 -3.12864 D17 0.01053 -0.00100 0.00000 -0.00427 -0.00421 0.00632 D18 0.01255 -0.00178 0.00000 -0.00902 -0.00899 0.00356 D19 3.13712 -0.00081 0.00000 -0.01067 -0.01090 3.12622 D20 -3.12326 -0.00265 0.00000 -0.00841 -0.00819 -3.13144 D21 0.00132 -0.00167 0.00000 -0.01006 -0.01010 -0.00878 D22 -0.16224 0.00822 0.00000 0.02466 0.02450 -0.13774 D23 1.98605 0.00305 0.00000 0.01396 0.01368 1.99973 D24 -2.19819 -0.00092 0.00000 -0.00339 -0.00391 -2.20210 D25 2.99599 0.00718 0.00000 0.02607 0.02613 3.02213 D26 -1.13890 0.00202 0.00000 0.01537 0.01531 -1.12358 D27 0.96005 -0.00195 0.00000 -0.00198 -0.00227 0.95777 D28 0.28065 -0.00050 0.00000 -0.01283 -0.01349 0.26716 D29 -2.65488 -0.00547 0.00000 -0.03712 -0.03764 -2.69252 D30 -1.86515 0.00099 0.00000 -0.00689 -0.00707 -1.87223 D31 1.48249 -0.00398 0.00000 -0.03118 -0.03122 1.45127 D32 2.33322 0.00708 0.00000 0.01719 0.01705 2.35027 D33 -0.60232 0.00211 0.00000 -0.00710 -0.00710 -0.60941 D34 1.09764 -0.00860 0.00000 -0.02610 -0.02635 1.07130 D35 -2.10323 -0.00372 0.00000 0.00801 0.00777 -2.09546 D36 -3.06627 0.00422 0.00000 -0.00437 -0.00411 -3.07039 D37 0.01604 0.00909 0.00000 0.02974 0.03001 0.04604 D38 -0.99914 -0.00286 0.00000 -0.02016 -0.02019 -1.01932 D39 2.08317 0.00202 0.00000 0.01396 0.01393 2.09710 Item Value Threshold Converged? Maximum Force 0.112825 0.000450 NO RMS Force 0.020720 0.000300 NO Maximum Displacement 0.193039 0.001800 NO RMS Displacement 0.056072 0.001200 NO Predicted change in Energy=-4.410368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014874 -0.000010 0.040097 2 8 0 0.004795 0.001006 1.460995 3 6 0 1.195377 0.003212 2.093966 4 6 0 2.450488 0.030212 1.553861 5 6 0 3.606363 0.011652 2.313127 6 6 0 3.599845 -0.054006 3.656740 7 6 0 2.334350 -0.117988 4.461248 8 6 0 1.099190 0.101049 3.555561 9 9 0 -0.068209 0.611896 4.134362 10 7 0 2.228820 -1.459386 5.186428 11 8 0 3.097754 -1.723614 5.989940 12 8 0 1.242232 -2.106474 4.880263 13 1 0 2.340455 0.688892 5.217473 14 1 0 4.540109 -0.080726 4.215050 15 1 0 4.573334 0.045647 1.802723 16 1 0 2.554679 0.072403 0.466161 17 1 0 -1.073378 -0.015158 -0.259155 18 1 0 0.451900 0.917588 -0.359542 19 1 0 0.478281 -0.904603 -0.357327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421035 0.000000 3 C 2.383925 1.348385 0.000000 4 C 2.893166 2.447630 1.366656 0.000000 5 C 4.275531 3.701018 2.420942 1.383068 0.000000 6 C 5.113631 4.212921 2.868275 2.397960 1.345232 7 C 5.007929 3.800330 2.629823 2.913477 2.499849 8 C 3.689152 2.365358 1.468020 2.416160 2.799562 9 F 4.140083 2.743248 2.475957 3.652559 4.144837 10 N 5.800747 4.577978 3.573586 3.932377 3.509620 11 O 6.932525 5.749092 4.666860 4.813903 4.097412 12 O 5.426298 4.202870 3.495200 4.134037 4.082372 13 H 5.729519 4.476564 3.396712 3.723980 3.239816 14 H 6.179370 5.306653 3.961473 3.385373 2.120784 15 H 4.915343 4.581519 3.390755 2.137439 1.093938 16 H 2.605643 2.738010 2.121848 1.093493 2.126268 17 H 1.100096 2.030181 3.268756 3.963170 5.340163 18 H 1.104344 2.086715 2.721864 2.905667 4.232555 19 H 1.104281 2.085812 2.710571 2.901055 4.213757 6 7 8 9 10 6 C 0.000000 7 C 1.500934 0.000000 8 C 2.507499 1.547212 0.000000 9 F 3.758480 2.532168 1.399571 0.000000 10 N 2.488925 1.528520 2.524035 3.267017 0.000000 11 O 2.912647 2.344722 3.640035 4.349839 1.212640 12 O 3.356781 2.307027 2.578460 3.108562 1.218941 13 H 2.138656 1.105880 2.155980 2.642105 2.151401 14 H 1.093855 2.219768 3.508260 4.660775 2.861177 15 H 2.096423 3.479595 3.891682 5.225046 4.383074 16 H 3.359784 4.005685 3.415210 4.541618 4.973277 17 H 6.097111 5.822834 4.391539 4.550446 6.530290 18 H 5.194619 5.277883 4.051389 4.534219 6.290090 19 H 5.155619 5.223257 4.087488 4.772179 5.839982 11 12 13 14 15 11 O 0.000000 12 O 2.195662 0.000000 13 H 2.643936 3.022231 0.000000 14 H 2.815973 3.927106 2.536856 0.000000 15 H 4.779164 5.019873 4.130380 2.415864 0.000000 16 H 5.833759 5.094538 4.795928 4.244944 2.421174 17 H 7.705087 6.012426 6.491795 7.178721 6.011688 18 H 7.368339 6.101240 5.892541 6.215864 4.735175 19 H 6.915216 5.427749 6.089771 6.171211 4.726335 16 17 18 19 16 H 0.000000 17 H 3.700885 0.000000 18 H 2.412011 1.790689 0.000000 19 H 2.438052 1.791200 1.822383 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.590650 -0.197671 -0.602901 2 8 0 -2.352923 -0.753720 -0.180787 3 6 0 -1.307407 0.071943 0.027342 4 6 0 -1.256995 1.432850 -0.087285 5 6 0 -0.110981 2.173682 0.137877 6 6 0 1.067248 1.617709 0.473019 7 6 0 1.251507 0.136473 0.630475 8 6 0 -0.109596 -0.595056 0.552169 9 9 0 -0.237846 -1.832529 1.193269 10 7 0 2.204188 -0.400507 -0.437431 11 8 0 3.336021 0.034748 -0.438250 12 8 0 1.704396 -1.244198 -1.161455 13 1 0 1.686479 -0.074349 1.625122 14 1 0 1.951341 2.243033 0.627510 15 1 0 -0.157384 3.261711 0.034239 16 1 0 -2.166395 1.971539 -0.367520 17 1 0 -4.288495 -1.039646 -0.722491 18 1 0 -3.993738 0.489012 0.162319 19 1 0 -3.479233 0.310769 -1.576817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6043755 0.6796059 0.5581672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.1206310234 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 2.14D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 0.022959 -0.000269 0.004315 Ang= 2.68 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -650.947809632 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0042 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 -0.002101023 0.000147873 -0.021421505 2 8 0.018687685 0.002193966 0.017566735 3 6 -0.058637059 0.004144235 0.053126063 4 6 -0.005081319 -0.004421496 -0.029748021 5 6 0.036589321 0.002331269 0.011519296 6 6 0.010657340 -0.005769168 0.014408215 7 6 -0.019164478 0.035436974 -0.032053404 8 6 -0.024289562 0.023810816 -0.004865205 9 9 0.063527323 -0.037701897 -0.030284278 10 7 -0.002841359 -0.010893432 0.014157173 11 8 -0.009673792 0.004229034 -0.011452187 12 8 0.006195830 -0.002810492 0.003828134 13 1 -0.000941781 -0.007589080 -0.000564983 14 1 -0.007005634 -0.004388870 -0.001688189 15 1 -0.006831418 0.000596657 0.002389473 16 1 -0.002273749 0.000657576 0.005630384 17 1 0.008032444 0.000046956 0.004890606 18 1 -0.002347700 -0.006630107 0.002262228 19 1 -0.002501070 0.006609187 0.002299467 ------------------------------------------------------------------- Cartesian Forces: Max 0.063527323 RMS 0.019385233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079274595 RMS 0.012632773 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.79D-02 DEPred=-4.41D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 5.0454D-01 9.4904D-01 Trust test= 1.09D+00 RLast= 3.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00266 0.00582 0.01475 Eigenvalues --- 0.01575 0.01577 0.01820 0.02073 0.02698 Eigenvalues --- 0.02844 0.02852 0.05151 0.06040 0.06448 Eigenvalues --- 0.10163 0.10732 0.15490 0.15909 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16103 0.19252 Eigenvalues --- 0.20852 0.22098 0.23864 0.24552 0.24752 Eigenvalues --- 0.24982 0.25000 0.25437 0.26978 0.29750 Eigenvalues --- 0.30908 0.31105 0.31995 0.32020 0.32054 Eigenvalues --- 0.32350 0.33208 0.33305 0.33503 0.44132 Eigenvalues --- 0.50836 0.53654 0.54651 0.57338 0.93917 Eigenvalues --- 0.95935 RFO step: Lambda=-1.05809429D-02 EMin= 2.29992253D-03 Quartic linear search produced a step of 1.14606. Iteration 1 RMS(Cart)= 0.08396509 RMS(Int)= 0.01664564 Iteration 2 RMS(Cart)= 0.01596258 RMS(Int)= 0.00356885 Iteration 3 RMS(Cart)= 0.00008833 RMS(Int)= 0.00356761 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00356761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68537 0.01195 0.02673 0.00785 0.03458 2.71995 R2 2.07888 -0.00906 -0.03228 0.00572 -0.02656 2.05232 R3 2.08691 -0.00732 -0.02476 0.00191 -0.02284 2.06406 R4 2.08679 -0.00736 -0.02494 0.00203 -0.02291 2.06388 R5 2.54808 -0.02009 -0.04929 0.00379 -0.04550 2.50258 R6 2.58261 0.02355 0.05101 0.00589 0.05560 2.63820 R7 2.77416 -0.05104 -0.17477 -0.01948 -0.19369 2.58046 R8 2.61362 0.03287 0.08769 -0.02058 0.06534 2.67896 R9 2.06640 -0.00579 -0.01873 0.00088 -0.01785 2.04855 R10 2.54212 0.00152 0.00698 -0.00331 0.00309 2.54521 R11 2.06724 -0.00713 -0.02279 0.00031 -0.02248 2.04476 R12 2.83635 -0.00291 -0.01258 -0.00264 -0.01402 2.82233 R13 2.06709 -0.00678 -0.02220 0.00142 -0.02078 2.04630 R14 2.92381 -0.02793 -0.10020 -0.03491 -0.13337 2.79043 R15 2.88848 0.01185 0.02742 0.02432 0.05174 2.94023 R16 2.08981 -0.00593 -0.02044 0.00236 -0.01808 2.07173 R17 2.64480 -0.07927 -0.19820 -0.10318 -0.30139 2.34342 R18 2.29156 -0.01544 -0.02294 0.00135 -0.02159 2.26996 R19 2.30346 -0.00448 -0.00036 -0.00932 -0.00968 2.29379 A1 1.86014 -0.00385 -0.02280 0.01223 -0.01058 1.84957 A2 1.93414 0.00098 0.01306 -0.02224 -0.00929 1.92485 A3 1.93292 0.00087 0.01307 -0.02370 -0.01073 1.92219 A4 1.89620 0.00144 0.00206 0.01425 0.01631 1.91251 A5 1.89708 0.00140 0.00193 0.01388 0.01580 1.91287 A6 1.94083 -0.00093 -0.00827 0.00733 -0.00112 1.93971 A7 2.07328 0.00141 -0.00221 0.01631 0.01409 2.08738 A8 2.24646 -0.00189 0.00822 -0.03564 -0.02744 2.21902 A9 1.99285 0.00712 0.01156 0.03213 0.04353 2.03637 A10 2.04017 -0.00515 -0.01931 0.00189 -0.01742 2.02276 A11 2.15352 -0.00302 0.00201 -0.00142 -0.00153 2.15200 A12 2.07302 -0.00027 -0.01592 0.01697 0.00202 2.07504 A13 2.05664 0.00329 0.01391 -0.01561 -0.00068 2.05595 A14 2.14709 -0.01075 -0.03396 -0.00094 -0.03629 2.11080 A15 2.07394 0.00423 0.02058 -0.02323 -0.00195 2.07198 A16 2.06214 0.00653 0.01337 0.02418 0.03824 2.10039 A17 2.14305 -0.00897 -0.03958 -0.00699 -0.04500 2.09804 A18 2.10229 0.00694 0.03231 0.00167 0.03317 2.13545 A19 2.03771 0.00204 0.00724 0.00533 0.01179 2.04950 A20 1.93189 0.01212 0.04140 0.00935 0.05279 1.98467 A21 1.92828 -0.00528 -0.01550 -0.02378 -0.04040 1.88788 A22 1.90792 0.00011 0.00871 0.01891 0.02452 1.93244 A23 1.92500 -0.00542 -0.02399 0.01497 -0.00871 1.91629 A24 1.87696 -0.00025 0.00301 0.01599 0.01555 1.89251 A25 1.89258 -0.00137 -0.01307 -0.03519 -0.04761 1.84497 A26 2.11889 0.01685 0.05556 -0.00024 0.05412 2.17302 A27 2.08372 -0.00579 -0.02431 0.02608 -0.00488 2.07884 A28 2.06630 -0.01020 -0.02601 -0.00232 -0.03498 2.03132 A29 2.04442 -0.00719 -0.02676 -0.00311 -0.04703 1.99739 A30 1.98514 0.01075 0.06186 -0.04745 -0.00276 1.98238 A31 2.25329 -0.00350 -0.03329 0.04121 -0.01068 2.24262 D1 3.12891 -0.00011 -0.00062 -0.00163 -0.00225 3.12667 D2 -1.09413 -0.00013 -0.00439 0.01064 0.00610 -1.08803 D3 1.06838 -0.00000 0.00329 -0.01267 -0.00924 1.05914 D4 0.02393 -0.00060 -0.00358 0.00583 0.00267 0.02660 D5 3.06912 0.00019 0.00127 -0.01457 -0.01372 3.05541 D6 -3.12623 0.00060 0.00289 -0.02036 -0.01677 3.14018 D7 0.01944 0.00048 0.00186 -0.00156 0.00091 0.02035 D8 0.11397 -0.00078 -0.00365 -0.00082 -0.00336 0.11061 D9 -3.02354 -0.00090 -0.00468 0.01798 0.01433 -3.00922 D10 2.96127 0.00160 0.00963 0.02508 0.03460 2.99587 D11 -0.36400 0.00601 0.03749 0.17480 0.21340 -0.15060 D12 -0.26463 0.00238 0.01534 0.00476 0.01901 -0.24562 D13 2.69328 0.00679 0.04321 0.15448 0.19782 2.89110 D14 0.01700 -0.00131 -0.00482 0.00127 -0.00241 0.01458 D15 -3.13123 -0.00097 -0.00577 0.00394 -0.00157 -3.13280 D16 -3.12864 -0.00119 -0.00388 -0.01730 -0.01991 3.13464 D17 0.00632 -0.00086 -0.00483 -0.01462 -0.01907 -0.01275 D18 0.00356 -0.00147 -0.01030 -0.00655 -0.01705 -0.01349 D19 3.12622 -0.00112 -0.01250 -0.00640 -0.01978 3.10644 D20 -3.13144 -0.00180 -0.00938 -0.00904 -0.01776 3.13399 D21 -0.00878 -0.00144 -0.01157 -0.00889 -0.02049 -0.02927 D22 -0.13774 0.00535 0.02808 0.00878 0.03684 -0.10090 D23 1.99973 0.00314 0.01568 0.01787 0.03282 2.03255 D24 -2.20210 -0.00170 -0.00448 -0.02813 -0.03458 -2.23668 D25 3.02213 0.00496 0.02995 0.00867 0.03918 3.06131 D26 -1.12358 0.00275 0.01755 0.01776 0.03516 -1.08843 D27 0.95777 -0.00209 -0.00261 -0.02825 -0.03224 0.92553 D28 0.26716 -0.00165 -0.01546 -0.00781 -0.02531 0.24186 D29 -2.69252 -0.00643 -0.04314 -0.15898 -0.20245 -2.89498 D30 -1.87223 0.00050 -0.00811 0.00571 -0.00360 -1.87583 D31 1.45127 -0.00428 -0.03578 -0.14547 -0.18075 1.27052 D32 2.35027 0.00530 0.01954 0.03030 0.04923 2.39951 D33 -0.60941 0.00052 -0.00813 -0.12087 -0.12792 -0.73733 D34 1.07130 -0.00486 -0.03019 0.18993 0.15686 1.22815 D35 -2.09546 -0.00282 0.00891 -0.16345 -0.15308 -2.24854 D36 -3.07039 0.00320 -0.00471 0.19581 0.19017 -2.88022 D37 0.04604 0.00525 0.03439 -0.15756 -0.11977 -0.07372 D38 -1.01932 -0.00099 -0.02313 0.20286 0.17703 -0.84230 D39 2.09710 0.00106 0.01597 -0.15051 -0.13291 1.96420 Item Value Threshold Converged? Maximum Force 0.079275 0.000450 NO RMS Force 0.012633 0.000300 NO Maximum Displacement 0.531659 0.001800 NO RMS Displacement 0.090848 0.001200 NO Predicted change in Energy=-3.588790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021443 0.025902 0.071947 2 8 0 0.015134 0.007797 1.510702 3 6 0 1.182867 -0.006858 2.135183 4 6 0 2.450999 0.022508 1.552081 5 6 0 3.653434 0.005225 2.302790 6 6 0 3.629127 -0.058374 3.647933 7 6 0 2.325089 -0.094650 4.375085 8 6 0 1.150685 0.081435 3.497466 9 9 0 0.074283 0.330555 4.060589 10 7 0 2.224518 -1.455148 5.123259 11 8 0 2.971073 -1.564763 6.057899 12 8 0 1.189284 -2.051669 4.909227 13 1 0 2.294013 0.675717 5.154488 14 1 0 4.533101 -0.104968 4.242272 15 1 0 4.596926 0.038703 1.774096 16 1 0 2.529830 0.081118 0.472493 17 1 0 -1.072772 0.019904 -0.200370 18 1 0 0.449736 0.935345 -0.307429 19 1 0 0.465629 -0.866185 -0.327741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439334 0.000000 3 C 2.389221 1.324308 0.000000 4 C 2.881628 2.436261 1.396076 0.000000 5 C 4.299048 3.723525 2.476276 1.417644 0.000000 6 C 5.110914 4.199176 2.876674 2.405644 1.346865 7 C 4.902830 3.681179 2.515858 2.828238 2.463510 8 C 3.620932 2.289570 1.365521 2.340687 2.774313 9 F 4.001405 2.570913 2.247219 3.469335 4.000753 10 N 5.723076 4.480195 3.480112 3.871443 3.482748 11 O 6.878735 5.646904 4.583935 4.805446 4.126903 12 O 5.401985 4.143670 3.446247 4.143014 4.134775 13 H 5.622795 4.349320 3.288884 3.664514 3.229515 14 H 6.176780 5.280740 3.958979 3.404192 2.132497 15 H 4.922074 4.589461 3.433403 2.157442 1.082042 16 H 2.583115 2.721571 2.141631 1.084048 2.149008 17 H 1.086041 2.027672 3.247065 3.935487 5.348182 18 H 1.092256 2.086822 2.718746 2.880296 4.235806 19 H 1.092158 2.084865 2.705340 2.874925 4.223878 6 7 8 9 10 6 C 0.000000 7 C 1.493513 0.000000 8 C 2.486938 1.476634 0.000000 9 F 3.599787 2.312106 1.240084 0.000000 10 N 2.469917 1.555902 2.481412 2.990236 0.000000 11 O 2.917222 2.326025 3.546773 3.996607 1.201213 12 O 3.393659 2.324926 2.558259 2.763766 1.213819 13 H 2.142692 1.096312 2.099069 2.498590 2.132226 14 H 1.082857 2.212027 3.468461 4.483720 2.815791 15 H 2.111238 3.456034 3.853364 5.076173 4.367700 16 H 3.363232 3.911910 3.324531 4.355039 4.907438 17 H 6.076464 5.700296 4.315268 4.423574 6.433422 18 H 5.171160 5.148182 3.962035 4.425643 6.193277 19 H 5.144537 5.115606 3.999936 4.565388 5.757948 11 12 13 14 15 11 O 0.000000 12 O 2.175154 0.000000 13 H 2.508847 2.952831 0.000000 14 H 2.804896 3.926269 2.540694 0.000000 15 H 4.854429 5.080426 4.139595 2.473177 0.000000 16 H 5.839554 5.102005 4.725488 4.273050 2.443124 17 H 7.617729 5.959555 6.359232 7.153913 6.003695 18 H 7.288696 6.056623 5.770728 6.201282 4.726088 19 H 6.895046 5.418015 5.981244 6.165127 4.722727 16 17 18 19 16 H 0.000000 17 H 3.665410 0.000000 18 H 2.380079 1.779753 0.000000 19 H 2.408045 1.779903 1.801714 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.576461 -0.307311 -0.493772 2 8 0 -2.297212 -0.810919 -0.067648 3 6 0 -1.274193 0.021208 0.053963 4 6 0 -1.279460 1.400596 -0.161184 5 6 0 -0.131192 2.217123 -0.004729 6 6 0 1.053487 1.684997 0.352236 7 6 0 1.172174 0.218195 0.607160 8 6 0 -0.117822 -0.498892 0.560865 9 9 0 -0.126058 -1.648884 1.024826 10 7 0 2.145968 -0.380420 -0.448405 11 8 0 3.295244 -0.064007 -0.300214 12 8 0 1.697378 -1.346801 -1.029980 13 1 0 1.638466 0.030289 1.581410 14 1 0 1.951852 2.282071 0.447218 15 1 0 -0.221240 3.280556 -0.183104 16 1 0 -2.208262 1.883118 -0.443422 17 1 0 -4.238605 -1.167314 -0.531792 18 1 0 -3.958271 0.416909 0.229242 19 1 0 -3.493675 0.135583 -1.488658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7137210 0.7132436 0.5713901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 727.5329688278 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.72D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999555 0.029130 -0.002497 -0.005886 Ang= 3.42 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -650.962791470 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0030 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 0.001187989 -0.000211973 -0.003287377 2 8 -0.004665075 0.001079601 -0.000298025 3 6 0.003913425 0.001539941 -0.024136956 4 6 0.000741496 -0.001975032 -0.004909385 5 6 0.005118769 0.001079705 0.000745892 6 6 0.001304247 -0.001104097 0.005437713 7 6 0.018818374 0.015491501 -0.025055332 8 6 0.040332982 -0.010398488 -0.003219902 9 9 -0.055499856 0.008913672 0.030981518 10 7 -0.034915059 0.020389826 0.035874808 11 8 0.015312246 -0.011289618 -0.007204259 12 8 0.008938485 -0.016156916 -0.009021747 13 1 0.000175895 -0.004340702 0.002916501 14 1 -0.000294673 -0.002379543 0.000275640 15 1 -0.000031006 -0.000112697 -0.000446245 16 1 -0.000441021 -0.000552187 0.000261598 17 1 0.000159528 -0.000067959 0.001768770 18 1 -0.000068056 -0.000369780 -0.000246027 19 1 -0.000088689 0.000464748 -0.000437184 ------------------------------------------------------------------- Cartesian Forces: Max 0.055499856 RMS 0.014269907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064033695 RMS 0.008859928 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.50D-02 DEPred=-3.59D-02 R= 4.17D-01 Trust test= 4.17D-01 RLast= 7.25D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00243 0.00476 0.01175 0.01407 Eigenvalues --- 0.01577 0.01596 0.01783 0.02074 0.02692 Eigenvalues --- 0.02848 0.02853 0.04797 0.06197 0.06546 Eigenvalues --- 0.10307 0.10807 0.15859 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16141 0.16266 0.19299 Eigenvalues --- 0.22078 0.23331 0.24162 0.24701 0.24959 Eigenvalues --- 0.25000 0.25018 0.26154 0.28775 0.29720 Eigenvalues --- 0.31061 0.31995 0.32018 0.32050 0.32300 Eigenvalues --- 0.33205 0.33277 0.33468 0.42329 0.44524 Eigenvalues --- 0.50820 0.52857 0.54366 0.57157 0.93865 Eigenvalues --- 0.95935 RFO step: Lambda=-2.24733389D-02 EMin= 2.29995943D-03 Quartic linear search produced a step of -0.31228. Iteration 1 RMS(Cart)= 0.06207392 RMS(Int)= 0.02168609 Iteration 2 RMS(Cart)= 0.02015681 RMS(Int)= 0.00922295 Iteration 3 RMS(Cart)= 0.00095526 RMS(Int)= 0.00916271 Iteration 4 RMS(Cart)= 0.00002435 RMS(Int)= 0.00916268 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00916268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71995 0.00217 -0.01080 0.02024 0.00944 2.72939 R2 2.05232 -0.00060 0.00829 -0.01491 -0.00661 2.04571 R3 2.06406 -0.00025 0.00713 -0.01230 -0.00516 2.05890 R4 2.06388 -0.00026 0.00715 -0.01235 -0.00519 2.05869 R5 2.50258 0.00425 0.01421 -0.01620 -0.00199 2.50059 R6 2.63820 0.00475 -0.01736 0.03352 0.01635 2.65455 R7 2.58046 0.02761 0.06049 -0.03934 0.02110 2.60156 R8 2.67896 0.00581 -0.02040 0.03809 0.01790 2.69686 R9 2.04855 -0.00032 0.00557 -0.00975 -0.00418 2.04438 R10 2.54521 0.00344 -0.00096 0.00501 0.00409 2.54929 R11 2.04476 0.00019 0.00702 -0.01116 -0.00414 2.04062 R12 2.82233 0.00016 0.00438 -0.00955 -0.00534 2.81699 R13 2.04630 0.00001 0.00649 -0.01064 -0.00415 2.04216 R14 2.79043 0.00762 0.04165 -0.05438 -0.01294 2.77750 R15 2.94023 0.01631 -0.01616 0.06046 0.04430 2.98453 R16 2.07173 -0.00098 0.00565 -0.01129 -0.00564 2.06609 R17 2.34342 0.06403 0.09412 -0.03155 0.06257 2.40599 R18 2.26996 0.00494 0.00674 -0.00610 0.00065 2.27061 R19 2.29379 0.00191 0.00302 -0.00353 -0.00051 2.29327 A1 1.84957 -0.00290 0.00330 -0.01902 -0.01571 1.83386 A2 1.92485 0.00081 0.00290 -0.00042 0.00250 1.92735 A3 1.92219 0.00122 0.00335 0.00038 0.00375 1.92594 A4 1.91251 0.00060 -0.00509 0.01018 0.00510 1.91761 A5 1.91287 0.00051 -0.00493 0.00966 0.00474 1.91762 A6 1.93971 -0.00034 0.00035 -0.00134 -0.00096 1.93875 A7 2.08738 0.00078 -0.00440 0.00917 0.00477 2.09214 A8 2.21902 0.00028 0.00857 -0.01437 -0.00582 2.21320 A9 2.03637 0.00062 -0.01359 0.02364 0.01010 2.04647 A10 2.02276 -0.00080 0.00544 -0.00854 -0.00316 2.01960 A11 2.15200 0.00070 0.00048 0.00625 0.00694 2.15894 A12 2.07504 -0.00077 -0.00063 -0.00534 -0.00606 2.06898 A13 2.05595 0.00009 0.00021 -0.00108 -0.00096 2.05499 A14 2.11080 0.00139 0.01133 -0.01552 -0.00411 2.10669 A15 2.07198 -0.00111 0.00061 -0.00403 -0.00346 2.06853 A16 2.10039 -0.00028 -0.01194 0.01952 0.00754 2.10793 A17 2.09804 0.00229 0.01405 -0.02364 -0.00995 2.08809 A18 2.13545 -0.00065 -0.01036 0.02018 0.00995 2.14541 A19 2.04950 -0.00165 -0.00368 0.00314 -0.00043 2.04906 A20 1.98467 0.00393 -0.01648 0.04873 0.03171 2.01638 A21 1.88788 -0.00316 0.01262 -0.03382 -0.02114 1.86674 A22 1.93244 0.00075 -0.00766 0.02669 0.01843 1.95087 A23 1.91629 0.00154 0.00272 -0.00118 0.00155 1.91784 A24 1.89251 -0.00003 -0.00486 0.01991 0.01491 1.90743 A25 1.84497 -0.00355 0.01487 -0.06938 -0.05453 1.79044 A26 2.17302 -0.00713 -0.01690 0.00700 -0.01064 2.16238 A27 2.07884 0.00576 0.00152 0.01029 0.01190 2.09074 A28 2.03132 0.00137 0.01092 -0.01664 -0.00564 2.02567 A29 1.99739 0.00241 0.01469 0.03682 0.00233 1.99972 A30 1.98238 0.01514 0.00086 0.09401 0.04573 2.02811 A31 2.24262 -0.00650 0.00333 0.03772 -0.00952 2.23310 D1 3.12667 -0.00002 0.00070 -0.00253 -0.00184 3.12483 D2 -1.08803 -0.00054 -0.00191 -0.00160 -0.00349 -1.09152 D3 1.05914 0.00040 0.00289 -0.00332 -0.00044 1.05870 D4 0.02660 -0.00043 -0.00083 -0.00696 -0.00788 0.01872 D5 3.05541 0.00056 0.00428 0.00099 0.00536 3.06077 D6 3.14018 0.00071 0.00524 -0.00935 -0.00454 3.13564 D7 0.02035 0.00015 -0.00028 -0.00002 -0.00055 0.01981 D8 0.11061 -0.00035 0.00105 -0.01906 -0.01835 0.09226 D9 -3.00922 -0.00092 -0.00447 -0.00972 -0.01436 -3.02358 D10 2.99587 0.00159 -0.01080 0.05735 0.04607 3.04194 D11 -0.15060 0.00162 -0.06664 0.22246 0.15564 0.00504 D12 -0.24562 0.00252 -0.00594 0.06372 0.05754 -0.18808 D13 2.89110 0.00255 -0.06177 0.22882 0.16711 3.05821 D14 0.01458 -0.00017 0.00075 -0.00439 -0.00379 0.01079 D15 -3.13280 -0.00072 0.00049 -0.00868 -0.00805 -3.14086 D16 3.13464 0.00037 0.00622 -0.01368 -0.00781 3.12682 D17 -0.01275 -0.00017 0.00595 -0.01797 -0.01207 -0.02483 D18 -0.01349 -0.00058 0.00532 -0.01496 -0.00934 -0.02283 D19 3.10644 -0.00118 0.00618 -0.03318 -0.02670 3.07973 D20 3.13399 -0.00002 0.00555 -0.01052 -0.00495 3.12904 D21 -0.02927 -0.00063 0.00640 -0.02874 -0.02231 -0.05158 D22 -0.10090 0.00059 -0.01150 0.04970 0.03861 -0.06229 D23 2.03255 0.00288 -0.01025 0.05604 0.04601 2.07856 D24 -2.23668 -0.00279 0.01080 -0.03209 -0.02127 -2.25795 D25 3.06131 0.00116 -0.01223 0.06681 0.05489 3.11620 D26 -1.08843 0.00344 -0.01098 0.07315 0.06229 -1.02614 D27 0.92553 -0.00223 0.01007 -0.01498 -0.00499 0.92054 D28 0.24186 -0.00261 0.00790 -0.07333 -0.06541 0.17645 D29 -2.89498 -0.00265 0.06322 -0.23442 -0.17130 -3.06628 D30 -1.87583 -0.00237 0.00112 -0.06237 -0.06120 -1.93703 D31 1.27052 -0.00241 0.05644 -0.22346 -0.16709 1.10343 D32 2.39951 0.00105 -0.01537 0.00984 -0.00535 2.39415 D33 -0.73733 0.00101 0.03995 -0.15125 -0.11124 -0.84857 D34 1.22815 -0.01623 -0.04898 -0.24002 -0.28498 0.94317 D35 -2.24854 0.01144 0.04780 0.21231 0.25696 -1.99158 D36 -2.88022 -0.01245 -0.05939 -0.20259 -0.25867 -3.13889 D37 -0.07372 0.01522 0.03740 0.24973 0.28327 0.20955 D38 -0.84230 -0.01365 -0.05528 -0.21763 -0.26949 -1.11178 D39 1.96420 0.01402 0.04150 0.23470 0.27246 2.23666 Item Value Threshold Converged? Maximum Force 0.064034 0.000450 NO RMS Force 0.008860 0.000300 NO Maximum Displacement 0.263305 0.001800 NO RMS Displacement 0.073411 0.001200 NO Predicted change in Energy=-2.474036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014763 0.050654 0.045740 2 8 0 0.003743 0.051172 1.489952 3 6 0 1.158999 0.015736 2.134261 4 6 0 2.441656 -0.003525 1.561829 5 6 0 3.648195 -0.034851 2.323373 6 6 0 3.611278 -0.060349 3.671654 7 6 0 2.296812 -0.026180 4.373904 8 6 0 1.118820 0.116879 3.506639 9 9 0 -0.001755 0.232909 4.099830 10 7 0 2.187736 -1.360121 5.212378 11 8 0 3.110408 -1.560022 5.955649 12 8 0 1.324018 -2.140109 4.868417 13 1 0 2.270724 0.744914 5.148562 14 1 0 4.499385 -0.140464 4.282130 15 1 0 4.590486 -0.047216 1.796105 16 1 0 2.527239 0.030234 0.483911 17 1 0 -1.063477 0.065533 -0.222353 18 1 0 0.479076 0.941404 -0.341232 19 1 0 0.452932 -0.855006 -0.338779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444330 0.000000 3 C 2.396008 1.323256 0.000000 4 C 2.887119 2.439586 1.404728 0.000000 5 C 4.314184 3.739521 2.496882 1.427118 0.000000 6 C 5.129108 4.217413 2.895348 2.413008 1.349028 7 C 4.907370 3.685285 2.512444 2.815894 2.455807 8 C 3.642419 2.305372 1.376686 2.355139 2.796583 9 F 4.058206 2.616204 2.293027 3.530950 4.068123 10 N 5.790979 4.540708 3.525065 3.902735 3.497947 11 O 6.876626 5.673602 4.570997 4.709094 3.976027 12 O 5.463514 4.237790 3.485758 4.092387 4.038708 13 H 5.634202 4.359577 3.294487 3.667974 3.238387 14 H 6.193631 5.295638 3.974408 3.413655 2.138319 15 H 4.927644 4.598002 3.448684 2.162005 1.079851 16 H 2.579571 2.716724 2.143816 1.081837 2.155087 17 H 1.082542 2.017710 3.239677 3.933705 5.356366 18 H 1.089523 2.090858 2.728959 2.892447 4.253999 19 H 1.089410 2.089781 2.715262 2.879645 4.239034 6 7 8 9 10 6 C 0.000000 7 C 1.490686 0.000000 8 C 2.504194 1.469789 0.000000 9 F 3.650115 2.329302 1.273195 0.000000 10 N 2.467734 1.579346 2.496729 2.927349 0.000000 11 O 2.777863 2.348729 3.574362 4.042798 1.201555 12 O 3.314997 2.378984 2.643963 2.824821 1.213549 13 H 2.150998 1.093326 2.101719 2.554632 2.107636 14 H 1.080663 2.207445 3.477906 4.520276 2.774283 15 H 2.115823 3.450570 3.873670 5.145318 4.378110 16 H 3.368242 3.897221 3.335871 4.417212 4.940319 17 H 6.085432 5.694342 4.320930 4.453823 6.491470 18 H 5.188203 5.145181 3.986881 4.522853 6.249729 19 H 5.166257 5.127984 4.021841 4.592554 5.837810 11 12 13 14 15 11 O 0.000000 12 O 2.170199 0.000000 13 H 2.582477 3.049277 0.000000 14 H 2.597127 3.798061 2.549809 0.000000 15 H 4.667014 4.948648 4.153039 2.489441 0.000000 16 H 5.727907 5.038057 4.726049 4.283103 2.446394 17 H 7.630954 6.039945 6.358080 7.160883 6.004514 18 H 7.268544 6.111472 5.778100 6.221639 4.738066 19 H 6.868700 5.433707 5.997918 6.183620 4.725422 16 17 18 19 16 H 0.000000 17 H 3.659686 0.000000 18 H 2.388737 1.777851 0.000000 19 H 2.400670 1.777764 1.796602 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.607880 -0.208931 -0.494101 2 8 0 -2.348558 -0.762574 -0.054012 3 6 0 -1.291762 0.023471 0.073742 4 6 0 -1.239792 1.408013 -0.157781 5 6 0 -0.060770 2.194822 0.008067 6 6 0 1.098821 1.624851 0.395827 7 6 0 1.141954 0.162540 0.682066 8 6 0 -0.146107 -0.539320 0.589499 9 9 0 -0.137023 -1.770283 0.914575 10 7 0 2.174651 -0.474439 -0.328937 11 8 0 3.262178 0.036394 -0.320563 12 8 0 1.716869 -1.241686 -1.150197 13 1 0 1.598670 -0.047419 1.652988 14 1 0 2.025001 2.175431 0.478803 15 1 0 -0.115565 3.254401 -0.192851 16 1 0 -2.146652 1.916535 -0.456748 17 1 0 -4.288099 -1.050305 -0.529981 18 1 0 -3.969383 0.529317 0.220996 19 1 0 -3.504008 0.225901 -1.487553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7120059 0.7060508 0.5681659 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 724.5452184523 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.79D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.019775 0.000875 0.005608 Ang= -2.36 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -650.972744894 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0033 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 0.000945156 -0.000527112 0.000686526 2 8 -0.002838954 -0.000593658 -0.000410421 3 6 0.005917629 0.007572054 -0.013728738 4 6 0.002346750 0.001161038 0.002568646 5 6 -0.004550059 0.001372738 -0.001569029 6 6 -0.003258246 -0.001218700 0.003004310 7 6 0.004858993 0.011058737 -0.003724302 8 6 0.012465036 -0.011434033 0.001703238 9 9 -0.021703572 0.004327104 0.011392954 10 7 0.009326456 -0.029980827 -0.016492167 11 8 -0.003131076 0.008346577 0.010597322 12 8 -0.003195528 0.009494235 0.007396313 13 1 0.001553569 0.002918156 0.000905534 14 1 0.000649495 -0.000391240 0.000560711 15 1 0.001393863 -0.000201455 -0.000784063 16 1 -0.000021286 -0.001991784 -0.001162320 17 1 -0.001723775 0.000002038 -0.000143640 18 1 0.000564409 0.001212674 -0.000275351 19 1 0.000401138 -0.001126539 -0.000525524 ------------------------------------------------------------------- Cartesian Forces: Max 0.029980827 RMS 0.007315949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024804166 RMS 0.004100207 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.95D-03 DEPred=-2.47D-02 R= 4.02D-01 Trust test= 4.02D-01 RLast= 7.78D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00275 0.00440 0.01395 0.01565 Eigenvalues --- 0.01577 0.01759 0.02074 0.02511 0.02748 Eigenvalues --- 0.02847 0.02853 0.04561 0.06153 0.06943 Eigenvalues --- 0.10277 0.10877 0.15121 0.15894 0.15984 Eigenvalues --- 0.15998 0.16000 0.16002 0.16729 0.16900 Eigenvalues --- 0.19467 0.22089 0.23482 0.24198 0.24781 Eigenvalues --- 0.24903 0.24994 0.25160 0.26793 0.28875 Eigenvalues --- 0.29838 0.31119 0.31995 0.32018 0.32065 Eigenvalues --- 0.32366 0.33209 0.33291 0.33485 0.43903 Eigenvalues --- 0.50771 0.52311 0.54289 0.57178 0.93764 Eigenvalues --- 0.96075 RFO step: Lambda=-2.34759157D-02 EMin= 2.30459798D-03 Quartic linear search produced a step of -0.26970. Iteration 1 RMS(Cart)= 0.09766026 RMS(Int)= 0.02366473 Iteration 2 RMS(Cart)= 0.02399521 RMS(Int)= 0.00374640 Iteration 3 RMS(Cart)= 0.00037247 RMS(Int)= 0.00372765 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00372765 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00372765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72939 0.00025 -0.00255 -0.00220 -0.00475 2.72464 R2 2.04571 0.00171 0.00178 0.00342 0.00520 2.05091 R3 2.05890 0.00134 0.00139 0.00473 0.00612 2.06502 R4 2.05869 0.00129 0.00140 0.00456 0.00596 2.06464 R5 2.50059 0.00261 0.00054 0.02572 0.02625 2.52684 R6 2.65455 -0.00058 -0.00441 -0.00018 -0.00467 2.64988 R7 2.60156 0.01302 -0.00569 0.19385 0.18842 2.78998 R8 2.69686 -0.00232 -0.00483 0.00412 -0.00101 2.69585 R9 2.04438 0.00109 0.00113 0.00361 0.00473 2.04911 R10 2.54929 0.00199 -0.00110 0.01157 0.01022 2.55952 R11 2.04062 0.00160 0.00112 0.00770 0.00882 2.04944 R12 2.81699 -0.00361 0.00144 -0.01107 -0.00959 2.80740 R13 2.04216 0.00088 0.00112 0.00475 0.00586 2.04802 R14 2.77750 0.00494 0.00349 0.07173 0.07550 2.85300 R15 2.98453 0.01084 -0.01195 0.08231 0.07037 3.05490 R16 2.06609 0.00266 0.00152 0.00384 0.00536 2.07145 R17 2.40599 0.02480 -0.01688 0.39637 0.37949 2.78548 R18 2.27061 0.00276 -0.00017 0.01666 0.01648 2.28709 R19 2.29327 -0.00592 0.00014 0.00304 0.00318 2.29645 A1 1.83386 -0.00049 0.00424 -0.03158 -0.02729 1.80657 A2 1.92735 -0.00025 -0.00067 0.01584 0.01504 1.94239 A3 1.92594 0.00029 -0.00101 0.02194 0.02082 1.94676 A4 1.91761 0.00016 -0.00138 -0.00195 -0.00329 1.91432 A5 1.91762 0.00003 -0.00128 -0.00276 -0.00396 1.91366 A6 1.93875 0.00022 0.00026 -0.00291 -0.00290 1.93585 A7 2.09214 0.00007 -0.00129 -0.00296 -0.00424 2.08790 A8 2.21320 0.00110 0.00157 0.01983 0.02097 2.23418 A9 2.04647 -0.00054 -0.00272 -0.01326 -0.01641 2.03007 A10 2.01960 -0.00043 0.00085 -0.00228 -0.00158 2.01802 A11 2.15894 0.00029 -0.00187 0.01595 0.01367 2.17261 A12 2.06898 -0.00021 0.00163 -0.01908 -0.01732 2.05167 A13 2.05499 -0.00007 0.00026 0.00352 0.00390 2.05889 A14 2.10669 0.00210 0.00111 0.01965 0.02022 2.12691 A15 2.06853 -0.00105 0.00093 -0.00274 -0.00154 2.06699 A16 2.10793 -0.00106 -0.00203 -0.01699 -0.01877 2.08916 A17 2.08809 0.00092 0.00268 0.00872 0.01117 2.09926 A18 2.14541 -0.00034 -0.00268 0.00133 -0.00119 2.14422 A19 2.04906 -0.00058 0.00012 -0.01051 -0.01032 2.03875 A20 2.01638 0.00077 -0.00855 0.02932 0.02103 2.03741 A21 1.86674 -0.00040 0.00570 -0.01132 -0.00560 1.86114 A22 1.95087 -0.00061 -0.00497 0.01085 0.00539 1.95626 A23 1.91784 0.00053 -0.00042 0.00812 0.00684 1.92468 A24 1.90743 -0.00030 -0.00402 0.01377 0.01014 1.91757 A25 1.79044 -0.00006 0.01471 -0.06239 -0.04767 1.74277 A26 2.16238 -0.00339 0.00287 -0.05829 -0.05578 2.10660 A27 2.09074 0.00170 -0.00321 0.03701 0.03291 2.12365 A28 2.02567 0.00191 0.00152 0.02659 0.02722 2.05289 A29 1.99972 -0.00176 -0.00063 0.00708 -0.01341 1.98631 A30 2.02811 0.00091 -0.01233 0.09464 0.06252 2.09063 A31 2.23310 0.00424 0.00257 -0.03556 -0.05349 2.17961 D1 3.12483 0.00007 0.00049 -0.00006 0.00040 3.12524 D2 -1.09152 -0.00015 0.00094 -0.01229 -0.01157 -1.10309 D3 1.05870 0.00016 0.00012 0.00999 0.01036 1.06906 D4 0.01872 -0.00050 0.00213 -0.02040 -0.01849 0.00023 D5 3.06077 0.00115 -0.00145 0.03366 0.03243 3.09320 D6 3.13564 0.00062 0.00122 0.01714 0.01794 -3.12960 D7 0.01981 -0.00025 0.00015 -0.00115 -0.00085 0.01895 D8 0.09226 -0.00101 0.00495 -0.03564 -0.03193 0.06033 D9 -3.02358 -0.00187 0.00387 -0.05393 -0.05072 -3.07430 D10 3.04194 0.00066 -0.01243 0.03941 0.02685 3.06879 D11 0.00504 -0.00215 -0.04198 -0.02538 -0.06731 -0.06227 D12 -0.18808 0.00221 -0.01552 0.08882 0.07279 -0.11529 D13 3.05821 -0.00059 -0.04507 0.02403 -0.02138 3.03684 D14 0.01079 -0.00002 0.00102 -0.00229 -0.00155 0.00925 D15 -3.14086 -0.00017 0.00217 -0.01139 -0.00874 3.13359 D16 3.12682 0.00084 0.00211 0.01556 0.01703 -3.13933 D17 -0.02483 0.00069 0.00326 0.00646 0.00983 -0.01499 D18 -0.02283 0.00018 0.00252 -0.00371 -0.00017 -0.02300 D19 3.07973 0.00034 0.00720 -0.01816 -0.00970 3.07003 D20 3.12904 0.00033 0.00133 0.00550 0.00701 3.13605 D21 -0.05158 0.00049 0.00602 -0.00895 -0.00252 -0.05410 D22 -0.06229 0.00024 -0.01041 0.03875 0.02954 -0.03275 D23 2.07856 0.00113 -0.01241 0.06021 0.04843 2.12699 D24 -2.25795 0.00055 0.00574 -0.01443 -0.00807 -2.26602 D25 3.11620 0.00009 -0.01480 0.05217 0.03835 -3.12864 D26 -1.02614 0.00098 -0.01680 0.07364 0.05724 -0.96890 D27 0.92054 0.00039 0.00135 -0.00101 0.00074 0.92128 D28 0.17645 -0.00191 0.01764 -0.09100 -0.07261 0.10384 D29 -3.06628 0.00080 0.04620 -0.02760 0.01841 -3.04787 D30 -1.93703 -0.00234 0.01651 -0.10322 -0.08595 -2.02298 D31 1.10343 0.00037 0.04506 -0.03982 0.00506 1.10849 D32 2.39415 -0.00239 0.00144 -0.04086 -0.03839 2.35577 D33 -0.84857 0.00032 0.03000 0.02255 0.05263 -0.79594 D34 0.94317 0.00823 0.07686 0.15430 0.22962 1.17279 D35 -1.99158 -0.00779 -0.06930 -0.14344 -0.21122 -2.20280 D36 -3.13889 0.00926 0.06976 0.18833 0.25651 -2.88238 D37 0.20955 -0.00676 -0.07640 -0.10942 -0.18433 0.02522 D38 -1.11178 0.00911 0.07268 0.17559 0.24680 -0.86498 D39 2.23666 -0.00691 -0.07348 -0.12215 -0.19404 2.04262 Item Value Threshold Converged? Maximum Force 0.024804 0.000450 NO RMS Force 0.004100 0.000300 NO Maximum Displacement 0.542506 0.001800 NO RMS Displacement 0.108047 0.001200 NO Predicted change in Energy=-1.732975D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017124 0.087100 -0.034177 2 8 0 -0.007417 0.054865 1.407247 3 6 0 1.159221 0.024396 2.059928 4 6 0 2.452275 0.019070 1.517426 5 6 0 3.651488 -0.028611 2.288632 6 6 0 3.629650 -0.084241 3.641750 7 6 0 2.335628 -0.067791 4.371326 8 6 0 1.085451 0.056616 3.534125 9 9 0 -0.199881 0.196841 4.241924 10 7 0 2.285548 -1.420297 5.255383 11 8 0 3.100757 -1.450025 6.149432 12 8 0 1.335890 -2.171932 5.155498 13 1 0 2.323579 0.680428 5.172325 14 1 0 4.527201 -0.185979 4.240583 15 1 0 4.601632 -0.036001 1.765804 16 1 0 2.543369 0.060322 0.437704 17 1 0 -1.074073 0.089756 -0.280588 18 1 0 0.451600 0.998296 -0.413849 19 1 0 0.456719 -0.801221 -0.458502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441818 0.000000 3 C 2.402706 1.337148 0.000000 4 C 2.917196 2.462419 1.402257 0.000000 5 C 4.343679 3.764491 2.503299 1.426584 0.000000 6 C 5.180807 4.270902 2.935469 2.430974 1.354437 7 C 4.996788 3.780300 2.595187 2.857604 2.463866 8 C 3.734887 2.391228 1.476394 2.436534 2.853605 9 F 4.281412 2.844748 2.576433 3.806367 4.324260 10 N 5.962717 4.716136 3.683298 4.008977 3.550238 11 O 7.093727 5.866324 4.761043 4.902474 4.150844 12 O 5.819502 4.562070 3.799688 4.391171 4.263185 13 H 5.739215 4.472212 3.387200 3.716483 3.252962 14 H 6.244921 5.352435 4.017810 3.429715 2.145169 15 H 4.958628 4.623867 3.455480 2.164360 1.084517 16 H 2.603751 2.728838 2.132784 1.084342 2.159113 17 H 1.085295 1.996938 3.235721 3.958912 5.380133 18 H 1.092763 2.101702 2.751141 2.948119 4.312449 19 H 1.092563 2.104597 2.741832 2.925647 4.283715 6 7 8 9 10 6 C 0.000000 7 C 1.485613 0.000000 8 C 2.550367 1.509744 0.000000 9 F 3.886454 2.552564 1.474015 0.000000 10 N 2.489070 1.616582 2.565976 3.133623 0.000000 11 O 2.904060 2.378583 3.629223 4.152707 1.210278 12 O 3.451265 2.458010 2.767309 2.967204 1.215230 13 H 2.152487 1.096164 2.146113 2.732646 2.102711 14 H 1.083766 2.198648 3.521872 4.742559 2.752884 15 H 2.113350 3.453191 3.936885 5.407394 4.411086 16 H 3.386268 3.941187 3.422479 4.692137 5.046656 17 H 6.126991 5.769852 4.383684 4.607472 6.649383 18 H 5.264956 5.252047 4.107922 4.768960 6.430641 19 H 5.233891 5.234067 4.131859 4.849872 6.031281 11 12 13 14 15 11 O 0.000000 12 O 2.150305 0.000000 13 H 2.469327 3.018572 0.000000 14 H 2.697455 3.868533 2.544554 0.000000 15 H 4.844408 5.168878 4.160190 2.480436 0.000000 16 H 5.934279 5.357103 4.780112 4.296294 2.451442 17 H 7.819546 6.361933 6.451914 7.203561 6.034663 18 H 7.489257 6.469153 5.900057 6.298949 4.800356 19 H 7.146795 5.845408 6.114463 6.247299 4.765857 16 17 18 19 16 H 0.000000 17 H 3.688184 0.000000 18 H 2.445493 1.780697 0.000000 19 H 2.428899 1.780118 1.800079 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.709567 -0.264761 -0.473205 2 8 0 -2.427293 -0.795786 -0.082535 3 6 0 -1.385740 0.030305 0.061358 4 6 0 -1.354145 1.420130 -0.122256 5 6 0 -0.190832 2.229900 0.039352 6 6 0 1.007401 1.699692 0.382306 7 6 0 1.137321 0.240866 0.631293 8 6 0 -0.124364 -0.581373 0.524523 9 9 0 -0.042800 -2.008212 0.885352 10 7 0 2.252577 -0.307558 -0.402521 11 8 0 3.368484 0.105798 -0.181924 12 8 0 1.989222 -1.240119 -1.135841 13 1 0 1.641347 0.028163 1.581183 14 1 0 1.914522 2.289241 0.446432 15 1 0 -0.276123 3.296871 -0.135220 16 1 0 -2.280498 1.910539 -0.400045 17 1 0 -4.342746 -1.144594 -0.526534 18 1 0 -4.099735 0.424384 0.279776 19 1 0 -3.663358 0.214505 -1.453951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6074837 0.6600442 0.5224641 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 702.9207430447 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.88D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999786 -0.010882 0.003955 -0.017122 Ang= -2.37 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -650.943927534 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0046 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 -0.003139285 0.000379032 -0.004964404 2 8 0.020543188 -0.000274938 0.009948914 3 6 -0.032259462 0.004728879 0.056530850 4 6 0.004522768 0.000474980 0.004219608 5 6 -0.001716941 0.001092587 -0.003065632 6 6 -0.008047864 -0.001153754 -0.000530635 7 6 -0.022993173 0.000814695 -0.014623353 8 6 -0.041996161 0.002363434 -0.005755376 9 9 0.089027411 -0.010374843 -0.050217715 10 7 -0.023894737 -0.016324430 0.046972044 11 8 0.010668683 0.006417272 -0.017258330 12 8 0.011776913 0.012850432 -0.021757609 13 1 -0.000592624 0.000338660 -0.000903886 14 1 -0.000640219 0.000015535 -0.000221905 15 1 -0.001779925 -0.000087173 -0.000394067 16 1 0.000349981 -0.001073229 0.000171952 17 1 0.000265508 0.000063827 -0.002160545 18 1 -0.000047161 -0.000307949 0.001871129 19 1 -0.000046900 0.000056982 0.002138960 ------------------------------------------------------------------- Cartesian Forces: Max 0.089027411 RMS 0.019791461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102732038 RMS 0.014298951 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 2.88D-02 DEPred=-1.73D-02 R=-1.66D+00 Trust test=-1.66D+00 RLast= 7.40D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00266 0.00446 0.01420 0.01577 Eigenvalues --- 0.01606 0.01775 0.02073 0.02695 0.02842 Eigenvalues --- 0.02853 0.04167 0.05776 0.07210 0.07675 Eigenvalues --- 0.10091 0.10961 0.15859 0.15977 0.15998 Eigenvalues --- 0.15999 0.16001 0.16167 0.17114 0.19426 Eigenvalues --- 0.22074 0.23349 0.24066 0.24536 0.24862 Eigenvalues --- 0.24999 0.25000 0.26410 0.27781 0.29676 Eigenvalues --- 0.30974 0.31995 0.32018 0.32047 0.32266 Eigenvalues --- 0.33202 0.33267 0.33457 0.37794 0.43904 Eigenvalues --- 0.51273 0.52537 0.54379 0.57169 0.93788 Eigenvalues --- 0.95940 RFO step: Lambda=-2.04871789D-03 EMin= 2.30438582D-03 Quartic linear search produced a step of -0.80441. Iteration 1 RMS(Cart)= 0.06362690 RMS(Int)= 0.01313582 Iteration 2 RMS(Cart)= 0.01258445 RMS(Int)= 0.00174070 Iteration 3 RMS(Cart)= 0.00004444 RMS(Int)= 0.00174018 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00174018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72464 0.00314 0.00382 0.00276 0.00658 2.73122 R2 2.05091 0.00023 -0.00419 0.00349 -0.00069 2.05022 R3 2.06502 -0.00093 -0.00493 0.00206 -0.00287 2.06216 R4 2.06464 -0.00090 -0.00479 0.00196 -0.00284 2.06181 R5 2.52684 -0.01867 -0.02112 -0.00407 -0.02519 2.50166 R6 2.64988 -0.00002 0.00376 0.00060 0.00432 2.65420 R7 2.78998 -0.06231 -0.15157 -0.01066 -0.16233 2.62765 R8 2.69585 -0.00811 0.00081 -0.00432 -0.00347 2.69238 R9 2.04911 -0.00018 -0.00381 0.00192 -0.00189 2.04722 R10 2.55952 -0.00267 -0.00822 0.00165 -0.00650 2.55302 R11 2.04944 -0.00137 -0.00709 0.00231 -0.00478 2.04466 R12 2.80740 -0.00667 0.00771 -0.01241 -0.00464 2.80276 R13 2.04802 -0.00065 -0.00472 0.00113 -0.00359 2.04443 R14 2.85300 -0.02956 -0.06074 -0.00960 -0.07037 2.78263 R15 3.05490 0.00193 -0.05660 0.02943 -0.02717 3.02773 R16 2.07145 -0.00042 -0.00431 0.00550 0.00119 2.07264 R17 2.78548 -0.10273 -0.30527 -0.00723 -0.31250 2.47298 R18 2.28709 -0.00572 -0.01326 0.00077 -0.01249 2.27461 R19 2.29645 -0.01536 -0.00256 -0.00788 -0.01044 2.28601 A1 1.80657 0.00445 0.02195 0.00455 0.02652 1.83309 A2 1.94239 -0.00258 -0.01210 -0.00555 -0.01768 1.92471 A3 1.94676 -0.00316 -0.01675 -0.00393 -0.02071 1.92605 A4 1.91432 -0.00001 0.00265 0.00188 0.00454 1.91886 A5 1.91366 0.00003 0.00319 0.00140 0.00459 1.91825 A6 1.93585 0.00147 0.00233 0.00196 0.00421 1.94007 A7 2.08790 0.00008 0.00341 0.00073 0.00414 2.09204 A8 2.23418 -0.00265 -0.01687 -0.00032 -0.01678 2.21739 A9 2.03007 0.00391 0.01320 0.00187 0.01543 2.04550 A10 2.01802 -0.00124 0.00127 0.00049 0.00175 2.01976 A11 2.17261 -0.00234 -0.01100 -0.00137 -0.01248 2.16012 A12 2.05167 0.00157 0.01393 0.00157 0.01562 2.06729 A13 2.05889 0.00077 -0.00314 -0.00013 -0.00314 2.05575 A14 2.12691 -0.00675 -0.01627 -0.00006 -0.01639 2.11052 A15 2.06699 0.00216 0.00124 -0.00226 -0.00105 2.06594 A16 2.08916 0.00460 0.01509 0.00250 0.01756 2.10672 A17 2.09926 -0.00378 -0.00899 0.00092 -0.00819 2.09107 A18 2.14422 0.00212 0.00095 0.00096 0.00169 2.14591 A19 2.03875 0.00167 0.00830 -0.00071 0.00741 2.04615 A20 2.03741 -0.00457 -0.01692 0.00197 -0.01523 2.02218 A21 1.86114 0.00144 0.00450 0.00161 0.00585 1.86699 A22 1.95626 0.00158 -0.00434 -0.00994 -0.01398 1.94229 A23 1.92468 0.00180 -0.00550 0.00513 0.00090 1.92559 A24 1.91757 0.00127 -0.00816 -0.00292 -0.01214 1.90542 A25 1.74277 -0.00086 0.03834 0.00522 0.04365 1.78642 A26 2.10660 0.01881 0.04487 0.00960 0.05475 2.16135 A27 2.12365 -0.01082 -0.02647 -0.00514 -0.03120 2.09245 A28 2.05289 -0.00798 -0.02189 -0.00323 -0.02474 2.02815 A29 1.98631 -0.00705 0.01079 -0.01752 0.00201 1.98832 A30 2.09063 -0.01578 -0.05029 -0.01582 -0.05736 2.03327 A31 2.17961 0.02580 0.04302 0.02569 0.07751 2.25712 D1 3.12524 -0.00001 -0.00033 0.00192 0.00160 3.12684 D2 -1.10309 0.00127 0.00930 0.00406 0.01328 -1.08980 D3 1.06906 -0.00109 -0.00833 -0.00045 -0.00872 1.06034 D4 0.00023 -0.00013 0.01487 -0.01851 -0.00331 -0.00309 D5 3.09320 0.00039 -0.02608 0.03491 0.00851 3.10171 D6 -3.12960 -0.00046 -0.01443 0.00760 -0.00583 -3.13543 D7 0.01895 -0.00049 0.00069 -0.00572 -0.00498 0.01397 D8 0.06033 -0.00110 0.02568 -0.04555 -0.01784 0.04250 D9 -3.07430 -0.00113 0.04080 -0.05886 -0.01699 -3.09129 D10 3.06879 0.00003 -0.02160 0.06707 0.04620 3.11499 D11 -0.06227 0.00007 0.05415 -0.07389 -0.01964 -0.08191 D12 -0.11529 0.00043 -0.05855 0.11372 0.05609 -0.05920 D13 3.03684 0.00046 0.01719 -0.02724 -0.00975 3.02709 D14 0.00925 -0.00013 0.00124 -0.01579 -0.01402 -0.00478 D15 3.13359 0.00036 0.00703 -0.00290 0.00315 3.13674 D16 -3.13933 -0.00010 -0.01370 -0.00242 -0.01480 3.12905 D17 -0.01499 0.00039 -0.00791 0.01047 0.00238 -0.01262 D18 -0.02300 0.00086 0.00014 0.00668 0.00506 -0.01794 D19 3.07003 0.00113 0.00781 0.03647 0.04211 3.11214 D20 3.13605 0.00039 -0.00564 -0.00632 -0.01233 3.12373 D21 -0.05410 0.00066 0.00203 0.02347 0.02472 -0.02938 D22 -0.03275 0.00058 -0.02376 0.06081 0.03500 0.00226 D23 2.12699 0.00094 -0.03896 0.07023 0.03031 2.15730 D24 -2.26602 0.00140 0.00649 0.07272 0.07808 -2.18794 D25 -3.12864 0.00030 -0.03085 0.03272 0.00017 -3.12847 D26 -0.96890 0.00065 -0.04604 0.04215 -0.00453 -0.97343 D27 0.92128 0.00111 -0.00060 0.04463 0.04324 0.96452 D28 0.10384 -0.00007 0.05841 -0.12257 -0.06523 0.03862 D29 -3.04787 -0.00013 -0.01481 0.01281 -0.00167 -3.04954 D30 -2.02298 -0.00007 0.06914 -0.13043 -0.06251 -2.08549 D31 1.10849 -0.00013 -0.00407 0.00495 0.00105 1.10954 D32 2.35577 -0.00063 0.03088 -0.13771 -0.10828 2.24749 D33 -0.79594 -0.00069 -0.04234 -0.00233 -0.04472 -0.84066 D34 1.17279 -0.00669 -0.18471 0.06742 -0.11759 1.05520 D35 -2.20280 0.00988 0.16991 0.03811 0.20829 -1.99451 D36 -2.88238 -0.01024 -0.20634 0.07441 -0.13203 -3.01441 D37 0.02522 0.00634 0.14828 0.04510 0.19385 0.21907 D38 -0.86498 -0.00856 -0.19853 0.07558 -0.12340 -0.98838 D39 2.04262 0.00802 0.15609 0.04627 0.20248 2.24510 Item Value Threshold Converged? Maximum Force 0.102732 0.000450 NO RMS Force 0.014299 0.000300 NO Maximum Displacement 0.300838 0.001800 NO RMS Displacement 0.071884 0.001200 NO Predicted change in Energy=-1.746529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018032 0.098066 0.016937 2 8 0 -0.001299 0.052750 1.461429 3 6 0 1.154029 0.008913 2.106249 4 6 0 2.439268 -0.003349 1.539896 5 6 0 3.640698 -0.058893 2.303694 6 6 0 3.604002 -0.098462 3.653614 7 6 0 2.298847 -0.061090 4.357120 8 6 0 1.106926 0.015966 3.495925 9 9 0 -0.040685 0.157072 4.108814 10 7 0 2.230888 -1.364623 5.286229 11 8 0 3.103129 -1.420131 6.113837 12 8 0 1.390958 -2.187274 5.001355 13 1 0 2.265680 0.752669 5.091730 14 1 0 4.494059 -0.167727 4.264709 15 1 0 4.585305 -0.068737 1.776137 16 1 0 2.528200 0.038686 0.461030 17 1 0 -1.069023 0.112582 -0.251910 18 1 0 0.469694 1.007207 -0.338596 19 1 0 0.458870 -0.792033 -0.396228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445299 0.000000 3 C 2.397269 1.323820 0.000000 4 C 2.892751 2.442472 1.404544 0.000000 5 C 4.317429 3.739788 2.495417 1.424748 0.000000 6 C 5.136456 4.222173 2.899696 2.415255 1.350999 7 C 4.922443 3.699819 2.526248 2.821312 2.452984 8 C 3.657271 2.317044 1.390492 2.366761 2.801254 9 F 4.092365 2.649732 2.336569 3.574246 4.105810 10 N 5.912912 4.649806 3.627464 3.991428 3.547959 11 O 7.015608 5.783749 4.679948 4.834141 4.081561 12 O 5.661489 4.414427 3.641567 4.224947 4.107154 13 H 5.603335 4.336838 3.271396 3.635549 3.212857 14 H 6.202674 5.302380 3.980697 3.416693 2.141413 15 H 4.930853 4.598993 3.447993 2.159990 1.081986 16 H 2.585351 2.720176 2.143823 1.083341 2.154665 17 H 1.084929 2.019688 3.242471 3.941080 5.361155 18 H 1.091246 2.091151 2.728035 2.903305 4.263042 19 H 1.091062 2.091961 2.717932 2.879683 4.236874 6 7 8 9 10 6 C 0.000000 7 C 1.483155 0.000000 8 C 2.504666 1.472505 0.000000 9 F 3.681881 2.362765 1.308645 0.000000 10 N 2.480733 1.602205 2.524778 2.976895 0.000000 11 O 2.837319 2.362185 3.591750 4.048611 1.203670 12 O 3.328229 2.399992 2.683516 2.888284 1.209707 13 H 2.140959 1.096793 2.105239 2.576854 2.126491 14 H 1.081866 2.199742 3.478138 4.549032 2.756448 15 H 2.118669 3.448104 3.881233 5.185764 4.420785 16 H 3.371758 3.904110 3.351287 4.463128 5.033906 17 H 6.093835 5.711030 4.334784 4.480554 6.613813 18 H 5.194626 5.151389 4.011506 4.556607 6.353427 19 H 5.174372 5.149185 4.027616 4.630956 5.979818 11 12 13 14 15 11 O 0.000000 12 O 2.181205 0.000000 13 H 2.543046 3.068643 0.000000 14 H 2.631060 3.774977 2.548875 0.000000 15 H 4.778991 5.009399 4.128986 2.492211 0.000000 16 H 5.866252 5.182930 4.692767 4.286628 2.443916 17 H 7.763941 6.240002 6.331226 7.171212 6.009764 18 H 7.379759 6.290351 5.725277 6.226267 4.750579 19 H 7.054612 5.652379 5.980664 6.196518 4.719088 16 17 18 19 16 H 0.000000 17 H 3.667936 0.000000 18 H 2.411406 1.781998 0.000000 19 H 2.388956 1.781463 1.800195 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.664483 -0.247949 -0.434379 2 8 0 -2.382007 -0.788994 -0.045256 3 6 0 -1.335278 0.013375 0.069023 4 6 0 -1.303502 1.399780 -0.153722 5 6 0 -0.130820 2.197198 -0.016434 6 6 0 1.045626 1.644239 0.351548 7 6 0 1.119167 0.191260 0.639976 8 6 0 -0.140472 -0.557196 0.493708 9 9 0 -0.109068 -1.816345 0.848824 10 7 0 2.244859 -0.420164 -0.322332 11 8 0 3.339127 0.052594 -0.155302 12 8 0 1.868009 -1.201919 -1.165086 13 1 0 1.535797 0.003878 1.637103 14 1 0 1.961319 2.213550 0.440005 15 1 0 -0.204633 3.258376 -0.214293 16 1 0 -2.222140 1.897664 -0.439805 17 1 0 -4.332060 -1.102541 -0.467303 18 1 0 -4.014150 0.469034 0.310259 19 1 0 -3.598990 0.210591 -1.422240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7314108 0.6822798 0.5471929 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 718.5362931213 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.54D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999948 -0.003323 0.003527 -0.009026 Ang= -1.17 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999942 0.007150 -0.000488 0.008031 Ang= 1.23 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) = -650.977075251 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0036 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 0.000638593 -0.000053230 -0.000065441 2 8 -0.000746550 0.000647492 0.000038884 3 6 -0.000025616 0.000089149 0.001259595 4 6 0.002820319 -0.000798047 0.001638930 5 6 -0.002531843 0.001720507 -0.002663673 6 6 -0.002034443 0.000034528 0.002195847 7 6 -0.001431198 0.002712018 -0.005069212 8 6 -0.007425191 0.005233147 0.005298622 9 9 0.008170432 -0.003774189 -0.004956426 10 7 0.005275781 -0.015453051 -0.002127456 11 8 -0.004859377 0.003587017 0.001001161 12 8 0.001781882 0.007621202 0.003425475 13 1 0.000182488 0.000348619 0.000151007 14 1 0.000342939 -0.001056511 0.000057621 15 1 0.000204349 -0.000217200 0.000014429 16 1 -0.000055081 -0.000574864 -0.000112961 17 1 -0.000108104 0.000007208 0.000205349 18 1 -0.000058303 0.000119066 -0.000151257 19 1 -0.000141077 -0.000192861 -0.000140494 ------------------------------------------------------------------- Cartesian Forces: Max 0.015453051 RMS 0.003440233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009893292 RMS 0.001778452 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -4.33D-03 DEPred=-1.75D-03 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-01 DXNew= 4.2426D-01 1.2665D+00 Trust test= 2.48D+00 RLast= 4.22D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00267 0.00558 0.01400 0.01577 Eigenvalues --- 0.01604 0.01771 0.02071 0.02689 0.02837 Eigenvalues --- 0.02852 0.04292 0.05799 0.06880 0.06965 Eigenvalues --- 0.10301 0.10886 0.15845 0.15997 0.15999 Eigenvalues --- 0.16000 0.16009 0.16160 0.16887 0.19480 Eigenvalues --- 0.22079 0.23350 0.24028 0.24257 0.24899 Eigenvalues --- 0.24968 0.25002 0.26312 0.27288 0.29571 Eigenvalues --- 0.31061 0.31990 0.31995 0.32020 0.32169 Eigenvalues --- 0.33181 0.33239 0.33440 0.43897 0.46358 Eigenvalues --- 0.51235 0.53140 0.54405 0.57474 0.94083 Eigenvalues --- 0.95824 RFO step: Lambda=-3.46356611D-03 EMin= 2.25817896D-03 Quartic linear search produced a step of 0.13682. Iteration 1 RMS(Cart)= 0.06235095 RMS(Int)= 0.01189571 Iteration 2 RMS(Cart)= 0.01089988 RMS(Int)= 0.00159214 Iteration 3 RMS(Cart)= 0.00019889 RMS(Int)= 0.00157534 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00157534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73122 0.00014 0.00025 -0.00084 -0.00059 2.73063 R2 2.05022 0.00005 0.00062 0.00240 0.00301 2.05323 R3 2.06216 0.00012 0.00045 0.00218 0.00263 2.06478 R4 2.06181 0.00015 0.00043 0.00226 0.00268 2.06449 R5 2.50166 0.00043 0.00015 0.00223 0.00237 2.50403 R6 2.65420 0.00035 -0.00005 -0.00167 -0.00184 2.65236 R7 2.62765 -0.00102 0.00357 0.00796 0.01233 2.63997 R8 2.69238 -0.00298 -0.00061 -0.00875 -0.01022 2.68216 R9 2.04722 0.00009 0.00039 0.00173 0.00212 2.04934 R10 2.55302 0.00103 0.00051 0.00284 0.00254 2.55556 R11 2.04466 0.00017 0.00055 0.00244 0.00299 2.04765 R12 2.80276 -0.00197 -0.00195 -0.00921 -0.01111 2.79165 R13 2.04443 0.00038 0.00031 0.00275 0.00306 2.04749 R14 2.78263 -0.00123 0.00070 0.00112 0.00270 2.78533 R15 3.02773 0.00469 0.00591 0.02226 0.02818 3.05590 R16 2.07264 0.00035 0.00090 0.00334 0.00423 2.07687 R17 2.47298 -0.00989 0.00917 -0.00822 0.00095 2.47393 R18 2.27461 -0.00300 0.00055 -0.00226 -0.00172 2.27289 R19 2.28601 -0.00723 -0.00099 -0.00951 -0.01050 2.27551 A1 1.83309 -0.00050 -0.00011 -0.00215 -0.00225 1.83084 A2 1.92471 0.00028 -0.00036 0.00166 0.00130 1.92600 A3 1.92605 0.00020 0.00001 0.00153 0.00154 1.92760 A4 1.91886 -0.00003 0.00017 -0.00131 -0.00114 1.91773 A5 1.91825 -0.00006 0.00009 -0.00180 -0.00172 1.91653 A6 1.94007 0.00008 0.00018 0.00182 0.00199 1.94206 A7 2.09204 -0.00005 -0.00001 -0.00117 -0.00118 2.09086 A8 2.21739 0.00008 0.00057 0.00344 0.00297 2.22036 A9 2.04550 -0.00015 -0.00013 -0.00282 -0.00400 2.04150 A10 2.01976 0.00008 0.00002 -0.00011 0.00152 2.02129 A11 2.16012 -0.00001 0.00016 -0.00061 -0.00038 2.15975 A12 2.06729 -0.00004 -0.00023 0.00007 -0.00023 2.06705 A13 2.05575 0.00005 0.00010 0.00060 0.00063 2.05638 A14 2.11052 -0.00011 0.00052 0.00169 0.00151 2.11203 A15 2.06594 0.00018 -0.00035 0.00094 0.00088 2.06681 A16 2.10672 -0.00007 -0.00016 -0.00263 -0.00250 2.10422 A17 2.09107 -0.00001 0.00041 0.00225 0.00284 2.09391 A18 2.14591 -0.00014 0.00007 -0.00286 -0.00292 2.14299 A19 2.04615 0.00015 -0.00040 0.00050 -0.00003 2.04612 A20 2.02218 0.00023 0.00079 -0.00112 0.00098 2.02316 A21 1.86699 -0.00045 0.00003 0.00543 0.00475 1.87175 A22 1.94229 0.00017 -0.00117 -0.00496 -0.00648 1.93580 A23 1.92559 0.00100 0.00106 0.01469 0.01518 1.94077 A24 1.90542 -0.00034 -0.00027 -0.00781 -0.00845 1.89698 A25 1.78642 -0.00070 -0.00055 -0.00610 -0.00633 1.78008 A26 2.16135 -0.00017 -0.00014 -0.00147 -0.00555 2.15580 A27 2.09245 -0.00044 0.00023 0.00229 -0.00544 2.08701 A28 2.02815 0.00067 0.00034 0.00970 0.00197 2.03012 A29 1.98832 -0.00041 -0.00156 -0.00004 -0.00618 1.98214 A30 2.03327 -0.00085 0.00071 -0.00214 -0.00602 2.02725 A31 2.25712 0.00188 0.00329 0.01578 0.01447 2.27159 D1 3.12684 0.00005 0.00027 0.00499 0.00526 3.13210 D2 -1.08980 -0.00012 0.00023 0.00307 0.00330 -1.08650 D3 1.06034 0.00031 0.00023 0.00756 0.00779 1.06813 D4 -0.00309 0.00012 -0.00298 0.00430 0.00132 -0.00177 D5 3.10171 0.00037 0.00560 0.02195 0.02755 3.12925 D6 -3.13543 -0.00007 0.00166 0.00321 0.00476 -3.13067 D7 0.01397 -0.00016 -0.00080 -0.00692 -0.00775 0.00622 D8 0.04250 -0.00031 -0.00681 -0.01416 -0.02111 0.02139 D9 -3.09129 -0.00041 -0.00926 -0.02429 -0.03362 -3.12491 D10 3.11499 -0.00016 0.00999 -0.00047 0.00987 3.12486 D11 -0.08191 0.00114 -0.01190 0.23671 0.22430 0.14239 D12 -0.05920 0.00006 0.01763 0.01525 0.03312 -0.02608 D13 3.02709 0.00136 -0.00426 0.25243 0.24755 -3.00855 D14 -0.00478 0.00035 -0.00213 0.00966 0.00754 0.00276 D15 3.13674 -0.00005 -0.00077 -0.00791 -0.00864 3.12809 D16 3.12905 0.00044 0.00031 0.01972 0.01997 -3.13416 D17 -0.01262 0.00004 0.00167 0.00215 0.00379 -0.00883 D18 -0.01794 -0.00011 0.00067 -0.00523 -0.00450 -0.02244 D19 3.11214 -0.00035 0.00443 -0.01719 -0.01271 3.09943 D20 3.12373 0.00030 -0.00073 0.01275 0.01202 3.13575 D21 -0.02938 0.00006 0.00304 0.00079 0.00382 -0.02556 D22 0.00226 -0.00013 0.00883 0.00585 0.01485 0.01711 D23 2.15730 0.00099 0.01077 0.02852 0.03928 2.19658 D24 -2.18794 0.00001 0.00958 0.02190 0.03128 -2.15666 D25 -3.12847 0.00010 0.00527 0.01716 0.02263 -3.10584 D26 -0.97343 0.00122 0.00721 0.03983 0.04706 -0.92637 D27 0.96452 0.00024 0.00602 0.03321 0.03906 1.00358 D28 0.03862 0.00015 -0.01886 -0.01151 -0.03061 0.00800 D29 -3.04954 -0.00108 0.00229 -0.24050 -0.23840 2.99524 D30 -2.08549 -0.00022 -0.02031 -0.02966 -0.05008 -2.13557 D31 1.10954 -0.00145 0.00084 -0.25864 -0.25788 0.85167 D32 2.24749 0.00027 -0.02007 -0.02589 -0.04584 2.20165 D33 -0.84066 -0.00096 0.00108 -0.25488 -0.25363 -1.09430 D34 1.05520 0.00326 0.01533 0.10372 0.11839 1.17359 D35 -1.99451 -0.00326 -0.00040 -0.03648 -0.03734 -2.03184 D36 -3.01441 0.00390 0.01703 0.11575 0.13325 -2.88116 D37 0.21907 -0.00262 0.00130 -0.02445 -0.02248 0.19659 D38 -0.98838 0.00357 0.01688 0.10987 0.12663 -0.86175 D39 2.24510 -0.00295 0.00115 -0.03034 -0.02909 2.21601 Item Value Threshold Converged? Maximum Force 0.009893 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.511195 0.001800 NO RMS Displacement 0.069903 0.001200 NO Predicted change in Energy=-2.399517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020911 0.129790 0.010186 2 8 0 0.000887 0.089870 1.454457 3 6 0 1.159993 0.035593 2.094265 4 6 0 2.442992 0.008209 1.525785 5 6 0 3.640258 -0.063266 2.284714 6 6 0 3.606837 -0.113341 3.635719 7 6 0 2.311430 -0.065292 4.344208 8 6 0 1.112688 0.014560 3.490320 9 9 0 -0.040877 -0.113441 4.095934 10 7 0 2.250140 -1.354075 5.319062 11 8 0 3.046179 -1.314028 6.219812 12 8 0 1.386900 -2.159113 5.080937 13 1 0 2.287911 0.765911 5.062834 14 1 0 4.500209 -0.206624 4.241629 15 1 0 4.585346 -0.092384 1.755484 16 1 0 2.529748 0.038983 0.445237 17 1 0 -1.074739 0.160503 -0.252564 18 1 0 0.478858 1.031149 -0.352635 19 1 0 0.437664 -0.771409 -0.403413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444987 0.000000 3 C 2.397247 1.325076 0.000000 4 C 2.895279 2.444511 1.403569 0.000000 5 C 4.314499 3.736013 2.489529 1.419340 0.000000 6 C 5.134604 4.219251 2.895740 2.412702 1.352346 7 C 4.925608 3.703153 2.529472 2.822449 2.450980 8 C 3.661920 2.320886 1.397014 2.372582 2.801455 9 F 4.093030 2.649619 2.339012 3.576321 4.102900 10 N 5.961853 4.698860 3.676807 4.035091 3.578530 11 O 7.074681 5.826950 4.732791 4.913862 4.171610 12 O 5.738774 4.486682 3.713277 4.295547 4.158011 13 H 5.591472 4.325262 3.258522 3.620618 3.199113 14 H 6.201517 5.300956 3.978302 3.413811 2.142331 15 H 4.930824 4.597944 3.444444 2.156979 1.083570 16 H 2.589088 2.723280 2.143720 1.084462 2.151130 17 H 1.086524 2.018881 3.243029 3.944635 5.359015 18 H 1.092636 2.092855 2.728075 2.903909 4.260024 19 H 1.092482 2.093862 2.722390 2.889801 4.240767 6 7 8 9 10 6 C 0.000000 7 C 1.477277 0.000000 8 C 2.501656 1.473935 0.000000 9 F 3.676631 2.365863 1.309147 0.000000 10 N 2.492728 1.617114 2.551717 2.878190 0.000000 11 O 2.904053 2.370040 3.599120 3.934741 1.202761 12 O 3.346933 2.404498 2.707418 2.682080 1.204149 13 H 2.132910 1.099033 2.102018 2.670470 2.135748 14 H 1.083486 2.195735 3.476879 4.544378 2.745963 15 H 2.119717 3.445710 3.883355 5.184601 4.443437 16 H 3.370831 3.906470 3.358748 4.467542 5.076708 17 H 6.091871 5.713793 4.337662 4.478097 6.662716 18 H 5.196256 5.159538 4.025356 4.622767 6.402724 19 H 5.176032 5.152622 4.029214 4.572313 6.030862 11 12 13 14 15 11 O 0.000000 12 O 2.182754 0.000000 13 H 2.497942 3.060705 0.000000 14 H 2.693280 3.769529 2.552345 0.000000 15 H 4.877671 5.055696 4.117455 2.490224 0.000000 16 H 5.953407 5.256181 4.680717 4.284347 2.441206 17 H 7.813313 6.315577 6.318812 7.170258 6.011053 18 H 7.435594 6.366004 5.715796 6.229816 4.750761 19 H 7.139041 5.736277 5.972154 6.196747 4.724953 16 17 18 19 16 H 0.000000 17 H 3.673420 0.000000 18 H 2.413948 1.783732 0.000000 19 H 2.398699 1.782856 1.803743 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.687586 -0.318040 -0.366061 2 8 0 -2.392003 -0.816812 0.034786 3 6 0 -1.360123 0.011588 0.104104 4 6 0 -1.355005 1.386670 -0.177196 5 6 0 -0.198502 2.204891 -0.090355 6 6 0 0.995696 1.686669 0.275948 7 6 0 1.104194 0.254202 0.620349 8 6 0 -0.138989 -0.530256 0.512622 9 9 0 -0.020795 -1.826872 0.649307 10 7 0 2.273678 -0.373646 -0.303324 11 8 0 3.370304 0.045357 -0.041632 12 8 0 1.933442 -1.223392 -1.085721 13 1 0 1.516463 0.123776 1.630744 14 1 0 1.903951 2.276160 0.314856 15 1 0 -0.290094 3.255387 -0.339739 16 1 0 -2.284327 1.854656 -0.482821 17 1 0 -4.338984 -1.187490 -0.349585 18 1 0 -4.045227 0.427703 0.347951 19 1 0 -3.642425 0.091618 -1.377820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7687304 0.6793949 0.5370073 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 718.2847036380 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.62D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999939 0.006646 0.000147 -0.008786 Ang= 1.26 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -650.976140470 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0036 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 -0.000271325 -0.000053437 -0.001163224 2 8 0.001138486 -0.001189811 0.000546880 3 6 -0.001920788 0.006120928 0.005914922 4 6 0.001249588 0.002610538 -0.000997410 5 6 0.000688551 0.000483597 -0.002292031 6 6 0.000220551 0.000398267 0.003083140 7 6 -0.000710955 0.002602009 -0.007379887 8 6 -0.006907266 -0.017310117 0.000977496 9 9 0.008366935 0.009548059 -0.005116595 10 7 -0.010088132 0.001638562 0.009032896 11 8 0.001881718 -0.001539305 -0.004472651 12 8 0.006510478 -0.000986526 -0.000835556 13 1 0.000757154 -0.001432306 0.001285723 14 1 -0.000249310 0.000937389 -0.000453753 15 1 -0.000719299 -0.000071042 0.000473302 16 1 -0.000208519 -0.001731758 0.000586866 17 1 0.000906214 0.000010196 0.000270710 18 1 -0.000303535 -0.000725922 0.000246983 19 1 -0.000340545 0.000690679 0.000292187 ------------------------------------------------------------------- Cartesian Forces: Max 0.017310117 RMS 0.004127050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010672936 RMS 0.002048723 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 7 6 DE= 9.35D-04 DEPred=-2.40D-03 R=-3.90D-01 Trust test=-3.90D-01 RLast= 6.08D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00437 0.01249 0.01544 0.01576 Eigenvalues --- 0.01701 0.02051 0.02129 0.02648 0.02812 Eigenvalues --- 0.02866 0.03979 0.05389 0.06592 0.07416 Eigenvalues --- 0.10274 0.10897 0.15839 0.15996 0.15998 Eigenvalues --- 0.16000 0.16003 0.16148 0.17080 0.19605 Eigenvalues --- 0.22082 0.23397 0.23939 0.24227 0.24765 Eigenvalues --- 0.25001 0.25045 0.26466 0.26976 0.29142 Eigenvalues --- 0.31052 0.31972 0.31995 0.32022 0.32170 Eigenvalues --- 0.33185 0.33238 0.33443 0.43832 0.43906 Eigenvalues --- 0.51289 0.52590 0.54338 0.56779 0.93005 Eigenvalues --- 0.94240 RFO step: Lambda=-1.63603585D-03 EMin= 2.26669003D-03 Quartic linear search produced a step of -0.59971. Iteration 1 RMS(Cart)= 0.04258801 RMS(Int)= 0.00304177 Iteration 2 RMS(Cart)= 0.00269817 RMS(Int)= 0.00082900 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00082899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73063 0.00035 0.00035 0.00202 0.00237 2.73300 R2 2.05323 -0.00094 -0.00181 -0.00140 -0.00321 2.05002 R3 2.06478 -0.00082 -0.00158 -0.00082 -0.00239 2.06239 R4 2.06449 -0.00082 -0.00161 -0.00071 -0.00232 2.06217 R5 2.50403 -0.00113 -0.00142 0.00021 -0.00121 2.50282 R6 2.65236 0.00086 0.00111 0.00416 0.00519 2.65755 R7 2.63997 -0.00487 -0.00739 -0.00492 -0.01191 2.62807 R8 2.68216 -0.00089 0.00613 -0.00496 0.00072 2.68288 R9 2.04934 -0.00065 -0.00127 -0.00076 -0.00203 2.04731 R10 2.55556 0.00111 -0.00153 0.00389 0.00195 2.55751 R11 2.04765 -0.00086 -0.00179 -0.00054 -0.00234 2.04531 R12 2.79165 -0.00035 0.00666 -0.01006 -0.00336 2.78829 R13 2.04749 -0.00054 -0.00184 0.00066 -0.00118 2.04631 R14 2.78533 -0.00150 -0.00162 -0.00885 -0.01002 2.77532 R15 3.05590 0.00302 -0.01690 0.03087 0.01397 3.06988 R16 2.07687 -0.00026 -0.00254 0.00092 -0.00162 2.07525 R17 2.47393 -0.01067 -0.00057 -0.04324 -0.04381 2.43012 R18 2.27289 -0.00216 0.00103 -0.00575 -0.00472 2.26817 R19 2.27551 -0.00384 0.00630 -0.01244 -0.00614 2.26937 A1 1.83084 -0.00006 0.00135 -0.00598 -0.00463 1.82620 A2 1.92600 0.00003 -0.00078 0.00247 0.00169 1.92770 A3 1.92760 0.00002 -0.00093 0.00185 0.00093 1.92852 A4 1.91773 0.00003 0.00068 0.00005 0.00073 1.91846 A5 1.91653 0.00003 0.00103 -0.00052 0.00051 1.91704 A6 1.94206 -0.00006 -0.00120 0.00170 0.00050 1.94256 A7 2.09086 0.00006 0.00071 0.00055 0.00126 2.09212 A8 2.22036 -0.00094 -0.00178 -0.00119 -0.00338 2.21698 A9 2.04150 -0.00003 0.00240 0.00079 0.00277 2.04427 A10 2.02129 0.00097 -0.00091 0.00068 0.00063 2.02192 A11 2.15975 -0.00037 0.00023 0.00003 0.00026 2.16001 A12 2.06705 0.00009 0.00014 -0.00017 -0.00001 2.06704 A13 2.05638 0.00028 -0.00038 0.00010 -0.00026 2.05612 A14 2.11203 -0.00094 -0.00090 -0.00182 -0.00309 2.10894 A15 2.06681 0.00055 -0.00053 0.00114 0.00083 2.06764 A16 2.10422 0.00039 0.00150 0.00049 0.00220 2.10643 A17 2.09391 -0.00021 -0.00171 -0.00265 -0.00427 2.08964 A18 2.14299 -0.00012 0.00175 -0.00062 0.00110 2.14409 A19 2.04612 0.00034 0.00002 0.00315 0.00313 2.04925 A20 2.02316 0.00025 -0.00059 0.00745 0.00759 2.03074 A21 1.87175 -0.00100 -0.00285 0.00168 -0.00152 1.87022 A22 1.93580 -0.00062 0.00389 -0.00780 -0.00418 1.93162 A23 1.94077 0.00226 -0.00911 0.02385 0.01446 1.95523 A24 1.89698 0.00014 0.00507 -0.00514 -0.00019 1.89679 A25 1.78008 -0.00121 0.00380 -0.02365 -0.01975 1.76033 A26 2.15580 0.00035 0.00333 -0.00261 -0.00144 2.15436 A27 2.08701 -0.00112 0.00326 0.00388 0.00298 2.09000 A28 2.03012 0.00143 -0.00118 0.01198 0.00659 2.03672 A29 1.98214 -0.00243 0.00371 -0.00907 -0.00293 1.97921 A30 2.02725 0.00364 0.00361 0.00148 0.00752 2.03478 A31 2.27159 -0.00075 -0.00868 0.00326 -0.00298 2.26861 D1 3.13210 0.00007 -0.00316 0.00725 0.00409 3.13619 D2 -1.08650 0.00010 -0.00198 0.00517 0.00318 -1.08331 D3 1.06813 0.00006 -0.00467 0.01031 0.00564 1.07377 D4 -0.00177 -0.00021 -0.00079 0.00025 -0.00055 -0.00232 D5 3.12925 0.00055 -0.01652 0.03390 0.01739 -3.13654 D6 -3.13067 -0.00038 -0.00285 -0.00690 -0.00967 -3.14034 D7 0.00622 -0.00068 0.00465 -0.01630 -0.01163 -0.00541 D8 0.02139 -0.00113 0.01266 -0.04021 -0.02742 -0.00604 D9 -3.12491 -0.00143 0.02016 -0.04961 -0.02939 3.12889 D10 3.12486 0.00083 -0.00592 0.04275 0.03660 -3.12173 D11 0.14239 -0.00431 -0.13451 -0.06056 -0.19472 -0.05232 D12 -0.02608 0.00150 -0.01986 0.07251 0.05249 0.02640 D13 -3.00855 -0.00364 -0.14846 -0.03081 -0.17883 3.09581 D14 0.00276 0.00001 -0.00452 0.00616 0.00163 0.00439 D15 3.12809 0.00037 0.00518 -0.00737 -0.00222 3.12588 D16 -3.13416 0.00031 -0.01198 0.01551 0.00359 -3.13058 D17 -0.00883 0.00067 -0.00227 0.00198 -0.00026 -0.00909 D18 -0.02244 0.00080 0.00270 -0.00199 0.00065 -0.02180 D19 3.09943 0.00113 0.00762 -0.00960 -0.00202 3.09741 D20 3.13575 0.00043 -0.00721 0.01182 0.00460 3.14035 D21 -0.02556 0.00076 -0.00229 0.00421 0.00193 -0.02363 D22 0.01711 -0.00040 -0.00891 0.03099 0.02214 0.03925 D23 2.19658 0.00196 -0.02355 0.06924 0.04570 2.24228 D24 -2.15666 -0.00028 -0.01876 0.03873 0.01992 -2.13673 D25 -3.10584 -0.00071 -0.01357 0.03822 0.02469 -3.08115 D26 -0.92637 0.00166 -0.02822 0.07648 0.04825 -0.87812 D27 1.00358 -0.00058 -0.02342 0.04596 0.02247 1.02605 D28 0.00800 -0.00079 0.01836 -0.06910 -0.05084 -0.04284 D29 2.99524 0.00399 0.14297 0.03049 0.17366 -3.11428 D30 -2.13557 -0.00150 0.03004 -0.09691 -0.06704 -2.20262 D31 0.85167 0.00327 0.15465 0.00267 0.15746 1.00913 D32 2.20165 -0.00130 0.02749 -0.07824 -0.05083 2.15082 D33 -1.09430 0.00347 0.15211 0.02134 0.17368 -0.92062 D34 1.17359 -0.00411 -0.07100 0.08705 0.01586 1.18945 D35 -2.03184 0.00253 0.02239 0.02439 0.04653 -1.98531 D36 -2.88116 -0.00295 -0.07991 0.11429 0.03469 -2.84647 D37 0.19659 0.00369 0.01348 0.05163 0.06536 0.26195 D38 -0.86175 -0.00248 -0.07594 0.10584 0.02987 -0.83188 D39 2.21601 0.00416 0.01745 0.04318 0.06054 2.27654 Item Value Threshold Converged? Maximum Force 0.010673 0.000450 NO RMS Force 0.002049 0.000300 NO Maximum Displacement 0.231830 0.001800 NO RMS Displacement 0.042539 0.001200 NO Predicted change in Energy=-1.655599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020401 0.141155 0.002254 2 8 0 -0.003705 0.077249 1.446987 3 6 0 1.151894 0.017003 2.091263 4 6 0 2.438364 0.003761 1.523331 5 6 0 3.635621 -0.064009 2.283325 6 6 0 3.596818 -0.126135 3.634719 7 6 0 2.296573 -0.095723 4.331519 8 6 0 1.101273 -0.048818 3.479496 9 9 0 -0.034358 0.009238 4.080055 10 7 0 2.269233 -1.360698 5.350401 11 8 0 3.044483 -1.256384 6.260749 12 8 0 1.471928 -2.226291 5.111205 13 1 0 2.256160 0.741929 5.040532 14 1 0 4.487040 -0.218845 4.244226 15 1 0 4.580778 -0.083989 1.756330 16 1 0 2.526223 0.041268 0.444162 17 1 0 -1.072871 0.176028 -0.258397 18 1 0 0.478918 1.047300 -0.345124 19 1 0 0.437542 -0.752447 -0.425065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446242 0.000000 3 C 2.398676 1.324436 0.000000 4 C 2.894491 2.444368 1.406317 0.000000 5 C 4.314148 3.736858 2.492459 1.419721 0.000000 6 C 5.133275 4.217974 2.894892 2.411814 1.353378 7 C 4.915996 3.693471 2.518282 2.813525 2.447275 8 C 3.658614 2.316886 1.390714 2.370055 2.802494 9 F 4.079958 2.634125 2.315718 3.556856 4.086850 10 N 6.008383 4.740314 3.710591 4.066549 3.599357 11 O 7.107418 5.851695 4.752686 4.939482 4.194175 12 O 5.825223 4.572776 3.775558 4.333586 4.165804 13 H 5.561286 4.296784 3.231580 3.598443 3.186635 14 H 6.200076 5.298963 3.976691 3.413194 2.143367 15 H 4.929333 4.597736 3.446683 2.156832 1.082333 16 H 2.586611 2.721671 2.145300 1.083389 2.150434 17 H 1.084826 2.015244 3.239717 3.941193 5.356105 18 H 1.091370 2.094179 2.729540 2.901642 4.255412 19 H 1.091255 2.094677 2.726583 2.893334 4.247002 6 7 8 9 10 6 C 0.000000 7 C 1.475497 0.000000 8 C 2.501562 1.468634 0.000000 9 F 3.660886 2.346804 1.285962 0.000000 10 N 2.496035 1.624509 2.566212 2.965980 0.000000 11 O 2.911798 2.372431 3.601340 3.979508 1.200262 12 O 3.332539 2.413973 2.746133 2.886132 1.200900 13 H 2.127724 1.098177 2.096635 2.589560 2.125377 14 H 1.082861 2.195660 3.475217 4.530122 2.728758 15 H 2.120919 3.442286 3.882975 5.167965 4.459885 16 H 3.369548 3.896544 3.354378 4.447170 5.109084 17 H 6.087171 5.700380 4.330046 4.464134 6.707443 18 H 5.190125 5.146005 4.026974 4.574192 6.437600 19 H 5.182194 5.149016 4.022589 4.593360 6.089422 11 12 13 14 15 11 O 0.000000 12 O 2.176029 0.000000 13 H 2.470554 3.070885 0.000000 14 H 2.687717 3.724565 2.556172 0.000000 15 H 4.901480 5.050702 4.107551 2.493311 0.000000 16 H 5.982072 5.294775 4.657304 4.284034 2.441039 17 H 7.842428 6.409349 6.283417 7.165343 6.007535 18 H 7.451620 6.440030 5.679536 6.223367 4.745649 19 H 7.193761 5.821722 5.950905 6.203663 4.729875 16 17 18 19 16 H 0.000000 17 H 3.669500 0.000000 18 H 2.413821 1.781765 0.000000 19 H 2.397525 1.780784 1.801996 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701941 -0.304770 -0.369499 2 8 0 -2.402971 -0.820788 0.002011 3 6 0 -1.365759 -0.001058 0.081789 4 6 0 -1.359993 1.383695 -0.163476 5 6 0 -0.202323 2.198754 -0.058188 6 6 0 0.992014 1.665696 0.289721 7 6 0 1.090233 0.224556 0.590654 8 6 0 -0.142563 -0.558854 0.437796 9 9 0 -0.071991 -1.809600 0.728231 10 7 0 2.305761 -0.370803 -0.307716 11 8 0 3.386511 0.029859 0.027065 12 8 0 2.005540 -1.155817 -1.165492 13 1 0 1.484445 0.065927 1.603288 14 1 0 1.902943 2.248934 0.341005 15 1 0 -0.292361 3.254059 -0.281055 16 1 0 -2.288341 1.859688 -0.455591 17 1 0 -4.353404 -1.172184 -0.363420 18 1 0 -4.046951 0.424529 0.365470 19 1 0 -3.669381 0.126916 -1.371210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7782663 0.6666577 0.5337710 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 717.1134430226 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.52D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999958 0.000612 0.002955 -0.008653 Ang= 1.05 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 -0.006002 0.002643 0.000053 Ang= -0.75 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) = -650.977887903 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0035 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 -0.000450516 0.000084162 0.000367626 2 8 0.000071468 0.000646862 -0.000142338 3 6 0.002854890 -0.002546856 -0.000632710 4 6 -0.000174920 -0.000264804 0.000396340 5 6 -0.000256282 0.000121658 -0.001015323 6 6 -0.000014777 -0.000627911 0.000795755 7 6 0.002179697 -0.000695397 -0.002413632 8 6 0.008307121 0.003517447 -0.004293564 9 9 -0.010692457 -0.001439386 0.005936379 10 7 -0.004795678 0.002422046 0.005137922 11 8 0.003287679 -0.000427599 -0.001191632 12 8 0.000009750 -0.001235383 -0.002935886 13 1 -0.000333126 -0.000145403 0.000105055 14 1 0.000044241 0.000296559 -0.000155210 15 1 0.000017898 0.000238738 0.000145415 16 1 -0.000109352 0.000047279 -0.000049009 17 1 -0.000115847 0.000075643 -0.000397829 18 1 0.000080628 -0.000072456 0.000113203 19 1 0.000089584 0.000004801 0.000229440 ------------------------------------------------------------------- Cartesian Forces: Max 0.010692457 RMS 0.002510243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012149892 RMS 0.001486333 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 DE= -8.13D-04 DEPred=-1.66D-03 R= 4.91D-01 Trust test= 4.91D-01 RLast= 4.27D-01 DXMaxT set to 2.12D-01 ITU= 0 -1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00449 0.01314 0.01572 0.01582 Eigenvalues --- 0.01695 0.02057 0.02464 0.02609 0.02854 Eigenvalues --- 0.03031 0.04029 0.05411 0.06990 0.07870 Eigenvalues --- 0.10270 0.10918 0.15861 0.15982 0.15997 Eigenvalues --- 0.16000 0.16016 0.16152 0.17198 0.19684 Eigenvalues --- 0.22084 0.23110 0.23851 0.24181 0.24928 Eigenvalues --- 0.25002 0.25078 0.26719 0.27116 0.30364 Eigenvalues --- 0.31232 0.31995 0.32010 0.32029 0.32188 Eigenvalues --- 0.33190 0.33242 0.33443 0.43894 0.49412 Eigenvalues --- 0.51797 0.53396 0.54360 0.56506 0.92512 Eigenvalues --- 0.94194 RFO step: Lambda=-3.26921608D-04 EMin= 2.43143636D-03 Quartic linear search produced a step of -0.31845. Iteration 1 RMS(Cart)= 0.01636925 RMS(Int)= 0.00037190 Iteration 2 RMS(Cart)= 0.00035912 RMS(Int)= 0.00013673 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73300 -0.00030 -0.00057 -0.00013 -0.00070 2.73231 R2 2.05002 0.00021 0.00006 0.00024 0.00031 2.05033 R3 2.06239 -0.00006 -0.00007 -0.00012 -0.00019 2.06220 R4 2.06217 -0.00006 -0.00012 -0.00010 -0.00022 2.06196 R5 2.50282 0.00023 -0.00037 0.00025 -0.00012 2.50270 R6 2.65755 -0.00063 -0.00107 -0.00017 -0.00124 2.65632 R7 2.62807 0.00062 -0.00013 -0.00087 -0.00092 2.62715 R8 2.68288 -0.00070 0.00303 -0.00235 0.00060 2.68348 R9 2.04731 0.00004 -0.00003 0.00006 0.00003 2.04734 R10 2.55751 0.00036 -0.00143 0.00146 -0.00005 2.55746 R11 2.04531 -0.00006 -0.00021 -0.00002 -0.00023 2.04509 R12 2.78829 0.00011 0.00461 -0.00297 0.00163 2.78991 R13 2.04631 -0.00008 -0.00060 0.00013 -0.00047 2.04585 R14 2.77532 -0.00007 0.00233 -0.00228 0.00012 2.77544 R15 3.06988 0.00007 -0.01342 0.00835 -0.00508 3.06480 R16 2.07525 -0.00003 -0.00083 0.00065 -0.00019 2.07507 R17 2.43012 0.01215 0.01365 0.01000 0.02365 2.45376 R18 2.26817 0.00118 0.00205 -0.00037 0.00168 2.26985 R19 2.26937 0.00147 0.00530 -0.00240 0.00290 2.27227 A1 1.82620 0.00072 0.00219 0.00128 0.00347 1.82968 A2 1.92770 -0.00022 -0.00095 -0.00019 -0.00114 1.92656 A3 1.92852 -0.00044 -0.00079 -0.00085 -0.00164 1.92689 A4 1.91846 -0.00006 0.00013 -0.00012 0.00001 1.91847 A5 1.91704 0.00002 0.00038 -0.00004 0.00035 1.91739 A6 1.94256 0.00002 -0.00080 -0.00001 -0.00081 1.94175 A7 2.09212 -0.00008 -0.00002 -0.00036 -0.00038 2.09174 A8 2.21698 -0.00025 0.00013 -0.00013 -0.00006 2.21691 A9 2.04427 -0.00088 0.00039 -0.00214 -0.00181 2.04246 A10 2.02192 0.00113 -0.00069 0.00227 0.00189 2.02380 A11 2.16001 0.00001 0.00004 -0.00006 0.00007 2.16007 A12 2.06704 -0.00012 0.00008 -0.00075 -0.00071 2.06634 A13 2.05612 0.00011 -0.00012 0.00080 0.00065 2.05677 A14 2.10894 -0.00033 0.00051 -0.00125 -0.00074 2.10820 A15 2.06764 0.00029 -0.00054 0.00147 0.00095 2.06859 A16 2.10643 0.00004 0.00009 -0.00029 -0.00017 2.10625 A17 2.08964 0.00006 0.00046 -0.00070 -0.00020 2.08944 A18 2.14409 -0.00020 0.00058 -0.00047 0.00008 2.14417 A19 2.04925 0.00014 -0.00099 0.00125 0.00024 2.04949 A20 2.03074 0.00064 -0.00273 0.00336 0.00090 2.03165 A21 1.87022 0.00040 -0.00103 0.00200 0.00107 1.87129 A22 1.93162 -0.00013 0.00340 -0.00206 0.00129 1.93291 A23 1.95523 -0.00113 -0.00944 0.00254 -0.00688 1.94835 A24 1.89679 -0.00001 0.00275 -0.00139 0.00122 1.89800 A25 1.76033 0.00016 0.00831 -0.00572 0.00258 1.76291 A26 2.15436 -0.00151 0.00223 -0.00393 -0.00161 2.15275 A27 2.09000 0.00119 0.00078 0.00226 0.00268 2.09267 A28 2.03672 0.00038 -0.00273 0.00374 0.00065 2.03736 A29 1.97921 -0.00021 0.00290 -0.00384 -0.00034 1.97887 A30 2.03478 -0.00178 -0.00048 -0.00286 -0.00274 2.03204 A31 2.26861 0.00212 -0.00366 0.00670 0.00364 2.27225 D1 3.13619 0.00004 -0.00298 0.00382 0.00084 3.13703 D2 -1.08331 0.00027 -0.00207 0.00431 0.00224 -1.08107 D3 1.07377 -0.00017 -0.00428 0.00356 -0.00071 1.07306 D4 -0.00232 0.00026 -0.00024 0.00507 0.00481 0.00249 D5 -3.13654 -0.00024 -0.01431 0.00624 -0.00805 3.13859 D6 -3.14034 -0.00024 0.00156 -0.00628 -0.00465 3.13819 D7 -0.00541 -0.00016 0.00617 -0.00925 -0.00305 -0.00847 D8 -0.00604 0.00026 0.01546 -0.00746 0.00808 0.00204 D9 3.12889 0.00033 0.02006 -0.01042 0.00968 3.13857 D10 -3.12173 -0.00007 -0.01480 0.00845 -0.00628 -3.12800 D11 -0.05232 0.00112 -0.00942 0.04389 0.03452 -0.01781 D12 0.02640 -0.00051 -0.02726 0.00950 -0.01769 0.00871 D13 3.09581 0.00068 -0.02188 0.04493 0.02310 3.11891 D14 0.00439 0.00017 -0.00292 0.00535 0.00243 0.00682 D15 3.12588 0.00006 0.00346 0.00128 0.00471 3.13058 D16 -3.13058 0.00010 -0.00750 0.00831 0.00085 -3.12973 D17 -0.00909 -0.00001 -0.00112 0.00424 0.00313 -0.00596 D18 -0.02180 -0.00037 0.00123 -0.00475 -0.00357 -0.02537 D19 3.09741 -0.00025 0.00469 -0.00039 0.00425 3.10165 D20 3.14035 -0.00026 -0.00529 -0.00061 -0.00591 3.13444 D21 -0.02363 -0.00013 -0.00183 0.00375 0.00191 -0.02172 D22 0.03925 0.00017 -0.01178 0.00657 -0.00523 0.03402 D23 2.24228 -0.00054 -0.02706 0.01416 -0.01289 2.22939 D24 -2.13673 -0.00021 -0.01631 0.00758 -0.00875 -2.14549 D25 -3.08115 0.00006 -0.01507 0.00247 -0.01263 -3.09379 D26 -0.87812 -0.00065 -0.03035 0.01006 -0.02030 -0.89842 D27 1.02605 -0.00033 -0.01959 0.00347 -0.01615 1.00990 D28 -0.04284 0.00033 0.02594 -0.00926 0.01664 -0.02620 D29 -3.11428 -0.00087 0.02062 -0.04365 -0.02304 -3.13732 D30 -2.20262 0.00023 0.03730 -0.01697 0.02036 -2.18225 D31 1.00913 -0.00096 0.03198 -0.05135 -0.01931 0.98981 D32 2.15082 0.00063 0.03078 -0.01065 0.02013 2.17095 D33 -0.92062 -0.00056 0.02546 -0.04504 -0.01955 -0.94017 D34 1.18945 -0.00225 -0.04275 -0.00863 -0.05143 1.13802 D35 -1.98531 0.00141 -0.00293 -0.00854 -0.01152 -1.99683 D36 -2.84647 -0.00193 -0.05348 -0.00091 -0.05438 -2.90085 D37 0.26195 0.00173 -0.01366 -0.00083 -0.01447 0.24748 D38 -0.83188 -0.00232 -0.04984 -0.00458 -0.05438 -0.88626 D39 2.27654 0.00134 -0.01001 -0.00449 -0.01447 2.26208 Item Value Threshold Converged? Maximum Force 0.012150 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.073407 0.001800 NO RMS Displacement 0.016469 0.001200 NO Predicted change in Energy=-3.978801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018458 0.134879 0.005766 2 8 0 -0.001855 0.077891 1.450421 3 6 0 1.153770 0.016548 2.094412 4 6 0 2.439444 0.001305 1.526347 5 6 0 3.637333 -0.062079 2.286317 6 6 0 3.598076 -0.120452 3.637837 7 6 0 2.296811 -0.085877 4.334361 8 6 0 1.101387 -0.032354 3.482791 9 9 0 -0.046395 0.003224 4.088901 10 7 0 2.257290 -1.356771 5.341126 11 8 0 3.071470 -1.292656 6.221904 12 8 0 1.442558 -2.207016 5.097929 13 1 0 2.259517 0.748014 5.047812 14 1 0 4.488221 -0.205910 4.248079 15 1 0 4.582832 -0.079630 1.760094 16 1 0 2.526167 0.035155 0.446948 17 1 0 -1.070038 0.173340 -0.258619 18 1 0 0.486301 1.036619 -0.344875 19 1 0 0.437082 -0.762638 -0.415581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445874 0.000000 3 C 2.398033 1.324370 0.000000 4 C 2.893319 2.443680 1.405663 0.000000 5 C 4.313295 3.736576 2.492207 1.420038 0.000000 6 C 5.131905 4.217064 2.894056 2.411564 1.353349 7 C 4.913852 3.691585 2.516825 2.812985 2.447867 8 C 3.656736 2.315130 1.390227 2.370485 2.804185 9 F 4.085353 2.639913 2.327781 3.570166 4.101638 10 N 5.989167 4.722243 3.693902 4.053405 3.593412 11 O 7.087022 5.838731 4.735797 4.911420 4.162135 12 O 5.792164 4.539983 3.748166 4.315861 4.162086 13 H 5.566626 4.301638 3.237327 3.604256 3.190687 14 H 6.198670 5.297944 3.975717 3.412952 2.143177 15 H 4.929052 4.597833 3.446663 2.157614 1.082214 16 H 2.584512 2.720235 2.144285 1.083407 2.151145 17 H 1.084989 2.017658 3.241399 3.941088 5.356442 18 H 1.091267 2.092974 2.726936 2.896225 4.249625 19 H 1.091140 2.093112 2.724121 2.892084 4.246486 6 7 8 9 10 6 C 0.000000 7 C 1.476358 0.000000 8 C 2.503049 1.468699 0.000000 9 F 3.674361 2.357712 1.298477 0.000000 10 N 2.495473 1.621823 2.558047 2.953747 0.000000 11 O 2.885963 2.370491 3.601712 3.993756 1.201153 12 O 3.336447 2.410813 2.730243 2.849611 1.202436 13 H 2.129320 1.098079 2.097505 2.606042 2.125126 14 H 1.082615 2.196390 3.476554 4.542226 2.737934 15 H 2.120691 3.442787 3.884634 5.182659 4.456796 16 H 3.369715 3.896054 3.354236 4.459027 5.095364 17 H 6.087691 5.700732 4.330768 4.469644 6.691002 18 H 5.184973 5.141322 4.021450 4.583671 6.418359 19 H 5.180201 5.145731 4.021432 4.594633 6.066781 11 12 13 14 15 11 O 0.000000 12 O 2.180075 0.000000 13 H 2.490401 3.066291 0.000000 14 H 2.661613 3.742022 2.552776 0.000000 15 H 4.864504 5.052547 4.109973 2.492984 0.000000 16 H 5.950677 5.275715 4.663392 4.284433 2.442826 17 H 7.829331 6.377449 6.290819 7.165780 6.007840 18 H 7.431770 6.407785 5.684070 6.217271 4.739037 19 H 7.160805 5.787573 5.954158 6.202531 4.731522 16 17 18 19 16 H 0.000000 17 H 3.667371 0.000000 18 H 2.406443 1.781820 0.000000 19 H 2.396811 1.781040 1.801318 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.694285 -0.293572 -0.377681 2 8 0 -2.399235 -0.812300 0.002208 3 6 0 -1.359538 0.004219 0.081491 4 6 0 -1.349122 1.387779 -0.166584 5 6 0 -0.189961 2.200620 -0.056380 6 6 0 1.001287 1.664243 0.296865 7 6 0 1.092983 0.222842 0.602786 8 6 0 -0.143420 -0.556059 0.455491 9 9 0 -0.071136 -1.823627 0.727681 10 7 0 2.293718 -0.384601 -0.302509 11 8 0 3.375009 0.052897 -0.015849 12 8 0 1.977664 -1.181304 -1.145851 13 1 0 1.491673 0.064303 1.613572 14 1 0 1.912702 2.245526 0.355929 15 1 0 -0.276293 3.256477 -0.277513 16 1 0 -2.275368 1.864900 -0.463559 17 1 0 -4.352306 -1.156209 -0.369520 18 1 0 -4.037458 0.442740 0.350976 19 1 0 -3.653927 0.132343 -1.381451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7677660 0.6715392 0.5356715 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 717.3619322650 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.53D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.000861 -0.000658 0.001355 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -650.978307631 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0035 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 -0.000076983 -0.000026147 0.000233290 2 8 -0.000211136 0.000125134 -0.000500204 3 6 0.000520247 -0.000207980 0.000345297 4 6 0.000791223 0.000018505 0.000406150 5 6 -0.000779296 0.000239595 -0.001130397 6 6 -0.000560544 0.000001619 0.000888932 7 6 0.000130207 0.000340474 -0.001972621 8 6 -0.000110298 0.000561154 0.000584169 9 9 0.000465571 -0.000258389 -0.000129466 10 7 -0.001020989 -0.001660884 0.002017337 11 8 0.000138547 -0.000031443 -0.000673292 12 8 0.000725344 0.000907167 -0.000226933 13 1 -0.000026750 0.000076029 0.000258081 14 1 0.000036901 0.000045994 -0.000032777 15 1 0.000047105 0.000087051 0.000050633 16 1 -0.000065336 -0.000238778 -0.000031396 17 1 -0.000049650 0.000040321 -0.000074103 18 1 0.000031970 0.000037133 -0.000021483 19 1 0.000013866 -0.000056556 0.000008783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002017337 RMS 0.000585624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001312083 RMS 0.000277895 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 9 DE= -4.20D-04 DEPred=-3.98D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 3.5676D-01 3.7692D-01 Trust test= 1.05D+00 RLast= 1.26D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00453 0.01304 0.01566 0.01575 Eigenvalues --- 0.01689 0.02045 0.02336 0.02600 0.02850 Eigenvalues --- 0.03042 0.04102 0.05395 0.06994 0.07686 Eigenvalues --- 0.10286 0.10903 0.15852 0.15971 0.15998 Eigenvalues --- 0.16000 0.16008 0.16154 0.17215 0.19473 Eigenvalues --- 0.21881 0.22326 0.23868 0.24233 0.24959 Eigenvalues --- 0.25003 0.25080 0.26175 0.27141 0.30608 Eigenvalues --- 0.31230 0.31995 0.32018 0.32078 0.32312 Eigenvalues --- 0.33201 0.33252 0.33447 0.43874 0.50622 Eigenvalues --- 0.51073 0.54272 0.54497 0.57303 0.92975 Eigenvalues --- 0.94181 RFO step: Lambda=-5.70259666D-05 EMin= 2.36251008D-03 Quartic linear search produced a step of 0.07242. Iteration 1 RMS(Cart)= 0.01329087 RMS(Int)= 0.00024040 Iteration 2 RMS(Cart)= 0.00025013 RMS(Int)= 0.00000614 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73231 -0.00014 -0.00005 -0.00019 -0.00024 2.73206 R2 2.05033 0.00007 0.00002 0.00016 0.00018 2.05052 R3 2.06220 0.00005 -0.00001 0.00015 0.00013 2.06233 R4 2.06196 0.00005 -0.00002 0.00013 0.00012 2.06207 R5 2.50270 0.00043 -0.00001 0.00102 0.00101 2.50371 R6 2.65632 -0.00004 -0.00009 0.00027 0.00018 2.65650 R7 2.62715 0.00015 -0.00007 0.00133 0.00126 2.62841 R8 2.68348 -0.00099 0.00004 -0.00209 -0.00205 2.68143 R9 2.04734 0.00002 0.00000 0.00003 0.00003 2.04737 R10 2.55746 0.00058 -0.00000 0.00151 0.00150 2.55896 R11 2.04509 0.00002 -0.00002 0.00006 0.00004 2.04513 R12 2.78991 -0.00051 0.00012 -0.00280 -0.00268 2.78723 R13 2.04585 0.00001 -0.00003 0.00004 0.00001 2.04585 R14 2.77544 -0.00056 0.00001 -0.00268 -0.00267 2.77277 R15 3.06480 0.00131 -0.00037 0.00777 0.00740 3.07220 R16 2.07507 0.00023 -0.00001 0.00103 0.00102 2.07608 R17 2.45376 -0.00048 0.00171 -0.00175 -0.00004 2.45372 R18 2.26985 -0.00040 0.00012 -0.00077 -0.00065 2.26920 R19 2.27227 -0.00109 0.00021 -0.00215 -0.00194 2.27033 A1 1.82968 0.00011 0.00025 0.00025 0.00050 1.83018 A2 1.92656 -0.00000 -0.00008 0.00016 0.00007 1.92663 A3 1.92689 -0.00006 -0.00012 -0.00017 -0.00029 1.92659 A4 1.91847 -0.00004 0.00000 -0.00023 -0.00023 1.91824 A5 1.91739 -0.00000 0.00003 -0.00001 0.00001 1.91741 A6 1.94175 0.00000 -0.00006 0.00002 -0.00004 1.94172 A7 2.09174 0.00007 -0.00003 0.00031 0.00028 2.09202 A8 2.21691 -0.00025 -0.00000 -0.00099 -0.00100 2.21592 A9 2.04246 0.00011 -0.00013 0.00038 0.00025 2.04271 A10 2.02380 0.00014 0.00014 0.00062 0.00075 2.02456 A11 2.16007 -0.00008 0.00000 -0.00041 -0.00041 2.15966 A12 2.06634 -0.00002 -0.00005 -0.00038 -0.00043 2.06591 A13 2.05677 0.00010 0.00005 0.00078 0.00083 2.05759 A14 2.10820 -0.00005 -0.00005 -0.00041 -0.00047 2.10773 A15 2.06859 0.00009 0.00007 0.00076 0.00083 2.06943 A16 2.10625 -0.00004 -0.00001 -0.00041 -0.00042 2.10583 A17 2.08944 0.00010 -0.00001 0.00012 0.00011 2.08955 A18 2.14417 -0.00010 0.00001 -0.00046 -0.00046 2.14371 A19 2.04949 -0.00000 0.00002 0.00035 0.00036 2.04985 A20 2.03165 -0.00002 0.00007 0.00145 0.00152 2.03316 A21 1.87129 0.00016 0.00008 0.00193 0.00200 1.87329 A22 1.93291 -0.00006 0.00009 -0.00223 -0.00214 1.93077 A23 1.94835 -0.00003 -0.00050 0.00221 0.00171 1.95006 A24 1.89800 0.00006 0.00009 -0.00041 -0.00032 1.89768 A25 1.76291 -0.00012 0.00019 -0.00367 -0.00348 1.75943 A26 2.15275 -0.00010 -0.00012 -0.00129 -0.00143 2.15132 A27 2.09267 0.00019 0.00019 0.00100 0.00117 2.09384 A28 2.03736 -0.00009 0.00005 0.00039 0.00041 2.03777 A29 1.97887 -0.00007 -0.00002 -0.00130 -0.00135 1.97752 A30 2.03204 -0.00046 -0.00020 -0.00134 -0.00155 2.03048 A31 2.27225 0.00052 0.00026 0.00267 0.00291 2.27516 D1 3.13703 0.00004 0.00006 0.00338 0.00344 3.14047 D2 -1.08107 0.00006 0.00016 0.00332 0.00349 -1.07759 D3 1.07306 0.00002 -0.00005 0.00334 0.00329 1.07635 D4 0.00249 0.00007 0.00035 0.00294 0.00329 0.00577 D5 3.13859 0.00004 -0.00058 0.00609 0.00551 -3.13909 D6 3.13819 -0.00008 -0.00034 -0.00197 -0.00230 3.13589 D7 -0.00847 -0.00010 -0.00022 -0.00463 -0.00485 -0.01332 D8 0.00204 -0.00006 0.00059 -0.00509 -0.00451 -0.00246 D9 3.13857 -0.00008 0.00070 -0.00775 -0.00705 3.13152 D10 -3.12800 -0.00007 -0.00045 -0.00356 -0.00402 -3.13202 D11 -0.01781 0.00011 0.00250 0.00021 0.00271 -0.01510 D12 0.00871 -0.00009 -0.00128 -0.00077 -0.00205 0.00666 D13 3.11891 0.00009 0.00167 0.00300 0.00468 3.12359 D14 0.00682 0.00014 0.00018 0.00665 0.00682 0.01364 D15 3.13058 0.00007 0.00034 0.00317 0.00350 3.13409 D16 -3.12973 0.00016 0.00006 0.00929 0.00936 -3.12037 D17 -0.00596 0.00009 0.00023 0.00582 0.00604 0.00008 D18 -0.02537 -0.00007 -0.00026 -0.00199 -0.00226 -0.02763 D19 3.10165 -0.00006 0.00031 -0.00133 -0.00103 3.10063 D20 3.13444 -0.00000 -0.00043 0.00155 0.00112 3.13556 D21 -0.02172 0.00000 0.00014 0.00221 0.00234 -0.01938 D22 0.03402 -0.00007 -0.00038 -0.00331 -0.00370 0.03032 D23 2.22939 0.00001 -0.00093 0.00234 0.00140 2.23079 D24 -2.14549 -0.00008 -0.00063 -0.00198 -0.00262 -2.14810 D25 -3.09379 -0.00007 -0.00092 -0.00393 -0.00485 -3.09864 D26 -0.89842 0.00001 -0.00147 0.00172 0.00025 -0.89817 D27 1.00990 -0.00008 -0.00117 -0.00260 -0.00377 1.00612 D28 -0.02620 0.00015 0.00120 0.00482 0.00603 -0.02017 D29 -3.13732 -0.00003 -0.00167 0.00115 -0.00051 -3.13783 D30 -2.18225 -0.00003 0.00147 -0.00090 0.00057 -2.18169 D31 0.98981 -0.00021 -0.00140 -0.00457 -0.00597 0.98384 D32 2.17095 0.00010 0.00146 0.00257 0.00402 2.17497 D33 -0.94017 -0.00008 -0.00142 -0.00111 -0.00252 -0.94269 D34 1.13802 -0.00039 -0.00372 -0.03892 -0.04265 1.09537 D35 -1.99683 0.00008 -0.00083 -0.04243 -0.04327 -2.04010 D36 -2.90085 -0.00031 -0.00394 -0.03401 -0.03795 -2.93880 D37 0.24748 0.00016 -0.00105 -0.03752 -0.03857 0.20891 D38 -0.88626 -0.00033 -0.00394 -0.03554 -0.03948 -0.92574 D39 2.26208 0.00014 -0.00105 -0.03906 -0.04010 2.22197 Item Value Threshold Converged? Maximum Force 0.001312 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.055707 0.001800 NO RMS Displacement 0.013291 0.001200 NO Predicted change in Energy=-3.028342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016642 0.131716 0.004259 2 8 0 -0.001029 0.080522 1.449015 3 6 0 1.154389 0.020227 2.094573 4 6 0 2.440198 0.004750 1.526584 5 6 0 3.636894 -0.054636 2.286725 6 6 0 3.596252 -0.116605 3.638839 7 6 0 2.295448 -0.087249 4.333455 8 6 0 1.100768 -0.029861 3.483531 9 9 0 -0.047041 0.000542 4.089826 10 7 0 2.256041 -1.361811 5.341902 11 8 0 3.099009 -1.318062 6.195968 12 8 0 1.413079 -2.189248 5.122478 13 1 0 2.258396 0.744132 5.050665 14 1 0 4.486284 -0.200184 4.249511 15 1 0 4.583223 -0.069437 1.761865 16 1 0 2.526415 0.032799 0.446960 17 1 0 -1.067857 0.174112 -0.261375 18 1 0 0.492625 1.029631 -0.349877 19 1 0 0.435060 -0.769748 -0.412935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445747 0.000000 3 C 2.398574 1.324904 0.000000 4 C 2.893036 2.443635 1.405759 0.000000 5 C 4.311926 3.735574 2.491056 1.418951 0.000000 6 C 5.130773 4.215996 2.892434 2.410977 1.354144 7 C 4.912804 3.690793 2.515186 2.812106 2.447375 8 C 3.657874 2.316333 1.390894 2.371690 2.804442 9 F 4.087786 2.642423 2.329132 3.571637 4.101902 10 N 5.990505 4.725385 3.697136 4.056853 3.598551 11 O 7.081412 5.839507 4.732231 4.897654 4.143398 12 O 5.798892 4.543775 3.757247 4.335788 4.188486 13 H 5.569297 4.303169 3.237492 3.605397 3.190244 14 H 6.197472 5.296938 3.974150 3.412154 2.143636 15 H 4.928326 4.597361 3.446105 2.157177 1.082236 16 H 2.583197 2.719258 2.144118 1.083424 2.150707 17 H 1.085086 2.017997 3.242306 3.941057 5.355354 18 H 1.091337 2.092968 2.726199 2.892149 4.244258 19 H 1.091202 2.092842 2.725635 2.895196 4.248681 6 7 8 9 10 6 C 0.000000 7 C 1.474938 0.000000 8 C 2.501816 1.467285 0.000000 9 F 3.672968 2.356760 1.298455 0.000000 10 N 2.499425 1.625739 2.561697 2.954299 0.000000 11 O 2.868738 2.372671 3.606903 4.009012 1.200808 12 O 3.356080 2.412370 2.728853 2.827277 1.201409 13 H 2.126965 1.098617 2.096444 2.605989 2.125987 14 H 1.082619 2.195351 3.475263 4.540576 2.741657 15 H 2.121171 3.441991 3.884995 5.183015 4.461241 16 H 3.369713 3.895202 3.355169 4.460291 5.096911 17 H 6.086879 5.700227 4.332304 4.472711 6.693584 18 H 5.182298 5.141127 4.023353 4.589252 6.420668 19 H 5.180405 5.143448 4.021572 4.593542 6.065036 11 12 13 14 15 11 O 0.000000 12 O 2.180300 0.000000 13 H 2.504195 3.053593 0.000000 14 H 2.638727 3.763381 2.548935 0.000000 15 H 4.839755 5.083024 4.108883 2.492965 0.000000 16 H 5.933278 5.295043 4.666040 4.284246 2.443335 17 H 7.828578 6.381723 6.293381 7.164961 6.007289 18 H 7.426506 6.415223 5.689052 6.214187 4.732905 19 H 7.146668 5.797611 5.955444 6.202839 4.735762 16 17 18 19 16 H 0.000000 17 H 3.666129 0.000000 18 H 2.401026 1.781811 0.000000 19 H 2.399430 1.781180 1.801403 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.693339 -0.292216 -0.386240 2 8 0 -2.400737 -0.810144 0.002494 3 6 0 -1.360066 0.005886 0.082939 4 6 0 -1.348961 1.388911 -0.168613 5 6 0 -0.191261 2.201412 -0.054619 6 6 0 1.000300 1.663699 0.298586 7 6 0 1.091249 0.223282 0.602507 8 6 0 -0.144252 -0.555143 0.459276 9 9 0 -0.071006 -1.823007 0.729724 10 7 0 2.295821 -0.387521 -0.302453 11 8 0 3.369826 0.083323 -0.044074 12 8 0 1.984886 -1.216978 -1.114058 13 1 0 1.492410 0.065559 1.613028 14 1 0 1.911518 2.245094 0.359614 15 1 0 -0.276341 3.257465 -0.275406 16 1 0 -2.273589 1.864069 -0.473728 17 1 0 -4.353427 -1.153342 -0.373707 18 1 0 -4.037888 0.450632 0.335203 19 1 0 -3.648207 0.125634 -1.393259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7646369 0.6723585 0.5348846 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 717.3226151250 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.54D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.002190 0.000215 -0.000185 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -650.978347033 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0035 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 0.000005503 0.000028518 0.000195355 2 8 -0.000030686 0.000083159 -0.000140112 3 6 0.000094946 -0.000166879 0.000418071 4 6 0.000235675 -0.000071544 0.000188945 5 6 -0.000339419 0.000055929 -0.000327548 6 6 -0.000121362 0.000093740 0.000064737 7 6 0.000399335 0.000945265 -0.001093250 8 6 -0.000313116 0.000059737 -0.000233199 9 9 0.000348876 -0.000003541 -0.000307252 10 7 -0.000593764 -0.001056068 0.001274090 11 8 -0.000091306 -0.000065459 -0.000346087 12 8 0.000504592 0.000289689 0.000066246 13 1 -0.000075892 -0.000145348 0.000281723 14 1 -0.000021266 -0.000093617 -0.000057585 15 1 0.000022523 0.000110779 0.000051526 16 1 -0.000032294 -0.000076189 0.000002347 17 1 -0.000001290 0.000021573 -0.000006290 18 1 -0.000000450 0.000003902 -0.000033049 19 1 0.000009396 -0.000013646 0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274090 RMS 0.000349375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001273055 RMS 0.000186947 Search for a local minimum. Step number 10 out of a maximum of 99 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 7 6 8 9 10 DE= -3.94D-05 DEPred=-3.03D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 6.0000D-01 3.0729D-01 Trust test= 1.30D+00 RLast= 1.02D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 1 -1 0 0 1 0 Eigenvalues --- 0.00209 0.00465 0.01300 0.01548 0.01611 Eigenvalues --- 0.01748 0.01967 0.02137 0.02554 0.02846 Eigenvalues --- 0.03017 0.04026 0.05301 0.06948 0.07423 Eigenvalues --- 0.10287 0.10901 0.15753 0.15896 0.15997 Eigenvalues --- 0.16000 0.16014 0.16136 0.17188 0.18519 Eigenvalues --- 0.20215 0.22141 0.23947 0.24321 0.24974 Eigenvalues --- 0.25003 0.25203 0.25653 0.28988 0.30949 Eigenvalues --- 0.31621 0.31995 0.32033 0.32084 0.32391 Eigenvalues --- 0.33205 0.33283 0.33457 0.43762 0.50503 Eigenvalues --- 0.50984 0.54267 0.55552 0.56375 0.91606 Eigenvalues --- 0.94216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-2.86681766D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55437 -0.55437 Iteration 1 RMS(Cart)= 0.00830111 RMS(Int)= 0.00006761 Iteration 2 RMS(Cart)= 0.00007192 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73206 -0.00015 -0.00013 -0.00031 -0.00044 2.73162 R2 2.05052 0.00000 0.00010 -0.00006 0.00005 2.05056 R3 2.06233 0.00001 0.00007 -0.00002 0.00005 2.06238 R4 2.06207 0.00002 0.00007 -0.00001 0.00006 2.06213 R5 2.50371 0.00001 0.00056 -0.00010 0.00046 2.50416 R6 2.65650 -0.00012 0.00010 -0.00005 0.00005 2.65655 R7 2.62841 -0.00043 0.00070 -0.00188 -0.00118 2.62723 R8 2.68143 -0.00039 -0.00114 -0.00072 -0.00186 2.67957 R9 2.04737 -0.00001 0.00002 -0.00007 -0.00005 2.04732 R10 2.55896 0.00008 0.00083 0.00021 0.00104 2.56000 R11 2.04513 -0.00001 0.00002 -0.00006 -0.00004 2.04509 R12 2.78723 -0.00008 -0.00149 -0.00051 -0.00200 2.78523 R13 2.04585 -0.00004 0.00000 -0.00020 -0.00020 2.04565 R14 2.77277 0.00008 -0.00148 0.00068 -0.00080 2.77197 R15 3.07220 0.00127 0.00410 0.00681 0.01091 3.08311 R16 2.07608 0.00008 0.00056 0.00026 0.00083 2.07691 R17 2.45372 -0.00045 -0.00002 -0.00016 -0.00019 2.45354 R18 2.26920 -0.00031 -0.00036 -0.00051 -0.00087 2.26833 R19 2.27033 -0.00057 -0.00108 -0.00102 -0.00209 2.26824 A1 1.83018 0.00001 0.00028 -0.00020 0.00008 1.83026 A2 1.92663 0.00005 0.00004 0.00042 0.00046 1.92709 A3 1.92659 -0.00002 -0.00016 -0.00013 -0.00029 1.92631 A4 1.91824 -0.00003 -0.00013 -0.00015 -0.00027 1.91796 A5 1.91741 0.00001 0.00001 0.00012 0.00013 1.91753 A6 1.94172 -0.00001 -0.00002 -0.00008 -0.00010 1.94162 A7 2.09202 -0.00003 0.00016 -0.00017 -0.00001 2.09202 A8 2.21592 -0.00004 -0.00055 -0.00008 -0.00064 2.21528 A9 2.04271 -0.00006 0.00014 -0.00051 -0.00037 2.04233 A10 2.02456 0.00010 0.00042 0.00058 0.00100 2.02555 A11 2.15966 -0.00003 -0.00023 -0.00014 -0.00038 2.15928 A12 2.06591 -0.00001 -0.00024 -0.00019 -0.00043 2.06548 A13 2.05759 0.00005 0.00046 0.00035 0.00081 2.05840 A14 2.10773 0.00000 -0.00026 -0.00012 -0.00038 2.10735 A15 2.06943 0.00005 0.00046 0.00046 0.00092 2.07035 A16 2.10583 -0.00005 -0.00023 -0.00034 -0.00057 2.10526 A17 2.08955 0.00005 0.00006 -0.00008 -0.00002 2.08953 A18 2.14371 -0.00006 -0.00025 -0.00028 -0.00054 2.14317 A19 2.04985 0.00001 0.00020 0.00034 0.00054 2.05040 A20 2.03316 -0.00020 0.00084 -0.00003 0.00080 2.03397 A21 1.87329 0.00016 0.00111 0.00119 0.00229 1.87558 A22 1.93077 0.00010 -0.00118 0.00168 0.00050 1.93127 A23 1.95006 0.00009 0.00095 0.00122 0.00216 1.95222 A24 1.89768 0.00009 -0.00018 0.00057 0.00039 1.89807 A25 1.75943 -0.00025 -0.00193 -0.00534 -0.00727 1.75216 A26 2.15132 0.00008 -0.00079 -0.00029 -0.00109 2.15024 A27 2.09384 -0.00017 0.00065 -0.00074 -0.00010 2.09374 A28 2.03777 0.00009 0.00023 0.00098 0.00120 2.03897 A29 1.97752 -0.00011 -0.00075 -0.00106 -0.00181 1.97571 A30 2.03048 0.00012 -0.00086 0.00097 0.00011 2.03060 A31 2.27516 -0.00001 0.00161 0.00008 0.00169 2.27685 D1 3.14047 0.00001 0.00191 0.00100 0.00291 -3.13980 D2 -1.07759 0.00001 0.00193 0.00093 0.00286 -1.07473 D3 1.07635 0.00001 0.00182 0.00104 0.00286 1.07920 D4 0.00577 0.00001 0.00182 0.00110 0.00292 0.00869 D5 -3.13909 -0.00005 0.00305 -0.00354 -0.00048 -3.13957 D6 3.13589 -0.00011 -0.00128 -0.00718 -0.00846 3.12743 D7 -0.01332 -0.00007 -0.00269 -0.00557 -0.00826 -0.02157 D8 -0.00246 -0.00004 -0.00250 -0.00259 -0.00508 -0.00755 D9 3.13152 -0.00000 -0.00391 -0.00097 -0.00488 3.12663 D10 -3.13202 0.00005 -0.00223 0.00746 0.00523 -3.12679 D11 -0.01510 0.00005 0.00150 0.00441 0.00592 -0.00918 D12 0.00666 -0.00001 -0.00114 0.00334 0.00220 0.00887 D13 3.12359 -0.00001 0.00259 0.00029 0.00289 3.12647 D14 0.01364 0.00006 0.00378 0.00203 0.00580 0.01945 D15 3.13409 0.00007 0.00194 0.00231 0.00425 3.13834 D16 -3.12037 0.00003 0.00519 0.00042 0.00561 -3.11476 D17 0.00008 0.00003 0.00335 0.00071 0.00406 0.00414 D18 -0.02763 -0.00003 -0.00125 -0.00201 -0.00326 -0.03089 D19 3.10063 -0.00005 -0.00057 -0.00341 -0.00398 3.09665 D20 3.13556 -0.00004 0.00062 -0.00231 -0.00170 3.13386 D21 -0.01938 -0.00006 0.00130 -0.00371 -0.00241 -0.02179 D22 0.03032 -0.00002 -0.00205 0.00262 0.00057 0.03089 D23 2.23079 0.00010 0.00078 0.00524 0.00603 2.23682 D24 -2.14810 -0.00007 -0.00145 0.00040 -0.00105 -2.14915 D25 -3.09864 -0.00000 -0.00269 0.00395 0.00126 -3.09738 D26 -0.89817 0.00011 0.00014 0.00657 0.00671 -0.89145 D27 1.00612 -0.00005 -0.00209 0.00173 -0.00036 1.00576 D28 -0.02017 0.00004 0.00334 -0.00341 -0.00007 -0.02024 D29 -3.13783 0.00004 -0.00028 -0.00043 -0.00072 -3.13855 D30 -2.18169 -0.00011 0.00031 -0.00609 -0.00578 -2.18746 D31 0.98384 -0.00010 -0.00331 -0.00311 -0.00643 0.97742 D32 2.17497 0.00010 0.00223 -0.00066 0.00157 2.17654 D33 -0.94269 0.00010 -0.00140 0.00232 0.00092 -0.94177 D34 1.09537 -0.00008 -0.02364 -0.00087 -0.02452 1.07085 D35 -2.04010 0.00014 -0.02399 0.00046 -0.02353 -2.06364 D36 -2.93880 -0.00015 -0.02104 0.00088 -0.02015 -2.95895 D37 0.20891 0.00007 -0.02138 0.00221 -0.01916 0.18975 D38 -0.92574 -0.00014 -0.02189 -0.00082 -0.02271 -0.94845 D39 2.22197 0.00008 -0.02223 0.00051 -0.02172 2.20025 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.048120 0.001800 NO RMS Displacement 0.008297 0.001200 NO Predicted change in Energy=-1.438489D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015359 0.134358 0.002598 2 8 0 -0.000620 0.081104 1.447054 3 6 0 1.154530 0.017073 2.093228 4 6 0 2.440355 0.002577 1.525180 5 6 0 3.636131 -0.051007 2.285360 6 6 0 3.594589 -0.114729 3.637915 7 6 0 2.294120 -0.089161 4.331059 8 6 0 1.099607 -0.034196 3.481467 9 9 0 -0.048916 -0.007933 4.086392 10 7 0 2.256974 -1.363287 5.349417 11 8 0 3.115407 -1.323971 6.187498 12 8 0 1.402150 -2.181458 5.147942 13 1 0 2.254510 0.740806 5.050439 14 1 0 4.484549 -0.197681 4.248591 15 1 0 4.583227 -0.061502 1.761827 16 1 0 2.525961 0.026968 0.445447 17 1 0 -1.066225 0.182740 -0.263493 18 1 0 0.498724 1.029936 -0.350580 19 1 0 0.431801 -0.769045 -0.415372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445513 0.000000 3 C 2.398569 1.325145 0.000000 4 C 2.892431 2.443487 1.405786 0.000000 5 C 4.310307 3.734456 2.489959 1.417965 0.000000 6 C 5.129259 4.214706 2.890903 2.410325 1.354692 7 C 4.911133 3.689485 2.513531 2.811185 2.446903 8 C 3.657061 2.315735 1.390270 2.371922 2.804444 9 F 4.086410 2.641281 2.328435 3.571608 4.101846 10 N 5.999577 4.734072 3.704530 4.064973 3.607298 11 O 7.083884 5.844285 4.733549 4.894143 4.137424 12 O 5.817809 4.558895 3.771755 4.355719 4.209973 13 H 5.567835 4.301766 3.237103 3.606517 3.190847 14 H 6.195796 5.295571 3.972498 3.411129 2.143736 15 H 4.927499 4.596854 3.445572 2.156852 1.082215 16 H 2.581851 2.718411 2.143853 1.083396 2.150311 17 H 1.085110 2.017874 3.242427 3.940547 5.353825 18 H 1.091365 2.093112 2.725468 2.888576 4.237917 19 H 1.091232 2.092456 2.726425 2.897487 4.251736 6 7 8 9 10 6 C 0.000000 7 C 1.473880 0.000000 8 C 2.501179 1.466863 0.000000 9 F 3.672556 2.357176 1.298356 0.000000 10 N 2.505464 1.631512 2.568116 2.957930 0.000000 11 O 2.862212 2.376055 3.612420 4.019894 1.200347 12 O 3.370214 2.416737 2.734851 2.820761 1.200301 13 H 2.126729 1.099054 2.096688 2.606869 2.125230 14 H 1.082513 2.194666 3.474628 4.540332 2.744549 15 H 2.121308 3.441182 3.885038 5.182975 4.469553 16 H 3.369555 3.894255 3.354943 4.459562 5.104321 17 H 6.085447 5.698750 4.331583 4.471328 6.703627 18 H 5.177136 5.137467 4.022191 4.589532 6.427203 19 H 5.182711 5.143839 4.021358 4.590888 6.075950 11 12 13 14 15 11 O 0.000000 12 O 2.179728 0.000000 13 H 2.509453 3.045596 0.000000 14 H 2.627249 3.774307 2.548880 0.000000 15 H 4.830620 5.106785 4.108721 2.492445 0.000000 16 H 5.928207 5.315408 4.667890 4.283742 2.443978 17 H 7.833997 6.400464 6.290992 7.163429 6.006487 18 H 7.425253 6.431406 5.686597 6.208560 4.726169 19 H 7.148956 5.821250 5.956257 6.205141 4.740796 16 17 18 19 16 H 0.000000 17 H 3.664786 0.000000 18 H 2.397768 1.781682 0.000000 19 H 2.400031 1.781304 1.801391 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.695551 -0.293007 -0.384948 2 8 0 -2.402832 -0.810413 0.003223 3 6 0 -1.361371 0.005403 0.079477 4 6 0 -1.351436 1.388223 -0.173399 5 6 0 -0.196210 2.201835 -0.054606 6 6 0 0.996059 1.664273 0.298539 7 6 0 1.087717 0.224628 0.600771 8 6 0 -0.146172 -0.555277 0.456015 9 9 0 -0.072558 -1.823492 0.724236 10 7 0 2.302659 -0.388216 -0.299322 11 8 0 3.369369 0.103049 -0.051084 12 8 0 2.001423 -1.235052 -1.094839 13 1 0 1.489790 0.065467 1.611180 14 1 0 1.906646 2.246452 0.359650 15 1 0 -0.281591 3.258405 -0.272686 16 1 0 -2.275644 1.861099 -0.483197 17 1 0 -4.356855 -1.153107 -0.365789 18 1 0 -4.037615 0.454451 0.332949 19 1 0 -3.652215 0.119034 -1.394469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7649628 0.6715570 0.5333826 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 717.0727013381 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.55D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001101 0.000451 -0.000573 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -650.978363170 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0035 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 0.000000639 -0.000032344 0.000130873 2 8 -0.000012034 -0.000144017 -0.000075385 3 6 -0.000052484 0.000237496 -0.000158119 4 6 -0.000143535 0.000009242 -0.000070527 5 6 0.000025271 -0.000148214 0.000212456 6 6 -0.000021449 0.000030775 -0.000202578 7 6 0.000061821 0.000892691 -0.000290122 8 6 0.000044709 -0.000249170 0.000214061 9 9 0.000163236 0.000132750 -0.000126021 10 7 0.000046356 -0.000686302 0.000390971 11 8 -0.000053100 0.000105093 -0.000029015 12 8 -0.000048786 -0.000006041 0.000015737 13 1 -0.000063124 -0.000193164 0.000034014 14 1 0.000018501 -0.000017460 -0.000009294 15 1 0.000010681 0.000022458 0.000011788 16 1 0.000016864 0.000024915 -0.000000406 17 1 0.000009139 -0.000003125 -0.000008119 18 1 0.000008508 0.000008253 -0.000003099 19 1 -0.000011212 0.000016165 -0.000037213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892691 RMS 0.000187786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695605 RMS 0.000092310 Search for a local minimum. Step number 11 out of a maximum of 99 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 7 6 8 9 10 11 DE= -1.61D-05 DEPred=-1.44D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-02 DXNew= 6.0000D-01 1.8311D-01 Trust test= 1.12D+00 RLast= 6.10D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 0 -1 1 -1 0 0 1 0 Eigenvalues --- 0.00208 0.00479 0.01307 0.01528 0.01602 Eigenvalues --- 0.01711 0.02050 0.02254 0.02503 0.02841 Eigenvalues --- 0.03089 0.04065 0.04929 0.07003 0.07723 Eigenvalues --- 0.10286 0.10901 0.14848 0.15877 0.15997 Eigenvalues --- 0.16010 0.16028 0.16111 0.16518 0.17581 Eigenvalues --- 0.20085 0.22150 0.23945 0.24512 0.24999 Eigenvalues --- 0.25034 0.25247 0.25667 0.28324 0.31283 Eigenvalues --- 0.31561 0.31995 0.32062 0.32171 0.32554 Eigenvalues --- 0.33210 0.33338 0.33483 0.43698 0.50472 Eigenvalues --- 0.51188 0.53658 0.54386 0.57398 0.92168 Eigenvalues --- 0.94290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-6.82610531D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72909 0.55077 -0.27986 Iteration 1 RMS(Cart)= 0.00262107 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73162 -0.00008 0.00005 -0.00023 -0.00018 2.73144 R2 2.05056 -0.00001 0.00004 -0.00005 -0.00001 2.05055 R3 2.06238 0.00001 0.00002 0.00001 0.00003 2.06241 R4 2.06213 -0.00000 0.00002 -0.00003 -0.00001 2.06212 R5 2.50416 -0.00001 0.00016 -0.00004 0.00012 2.50428 R6 2.65655 -0.00007 0.00004 -0.00003 0.00001 2.65656 R7 2.62723 0.00012 0.00067 -0.00040 0.00027 2.62750 R8 2.67957 0.00012 -0.00007 -0.00026 -0.00033 2.67924 R9 2.04732 0.00000 0.00002 -0.00003 -0.00001 2.04731 R10 2.56000 -0.00012 0.00014 0.00002 0.00016 2.56016 R11 2.04509 0.00000 0.00002 -0.00003 -0.00000 2.04509 R12 2.78523 0.00001 -0.00021 -0.00044 -0.00065 2.78458 R13 2.04565 0.00001 0.00006 -0.00006 -0.00000 2.04565 R14 2.77197 -0.00006 -0.00053 -0.00013 -0.00066 2.77131 R15 3.08311 0.00070 -0.00088 0.00574 0.00486 3.08797 R16 2.07691 -0.00012 0.00006 -0.00016 -0.00010 2.07681 R17 2.45354 -0.00020 0.00004 -0.00017 -0.00014 2.45340 R18 2.26833 -0.00006 0.00005 -0.00034 -0.00028 2.26804 R19 2.26824 0.00004 0.00002 -0.00064 -0.00062 2.26762 A1 1.83026 0.00001 0.00012 -0.00009 0.00003 1.83028 A2 1.92709 -0.00002 -0.00010 0.00011 0.00000 1.92709 A3 1.92631 0.00006 -0.00000 0.00025 0.00024 1.92655 A4 1.91796 -0.00001 0.00001 -0.00010 -0.00009 1.91787 A5 1.91753 -0.00002 -0.00003 -0.00004 -0.00007 1.91747 A6 1.94162 -0.00002 0.00002 -0.00012 -0.00010 1.94151 A7 2.09202 -0.00001 0.00008 -0.00007 0.00001 2.09203 A8 2.21528 0.00004 -0.00011 0.00005 -0.00006 2.21522 A9 2.04233 0.00003 0.00017 -0.00017 0.00000 2.04234 A10 2.02555 -0.00007 -0.00006 0.00013 0.00006 2.02562 A11 2.15928 -0.00005 -0.00001 -0.00026 -0.00027 2.15901 A12 2.06548 0.00004 -0.00000 0.00006 0.00006 2.06554 A13 2.05840 0.00001 0.00001 0.00020 0.00021 2.05861 A14 2.10735 0.00007 -0.00003 0.00010 0.00007 2.10742 A15 2.07035 -0.00002 -0.00002 0.00021 0.00019 2.07054 A16 2.10526 -0.00005 0.00004 -0.00031 -0.00028 2.10498 A17 2.08953 0.00002 0.00003 0.00003 0.00006 2.08960 A18 2.14317 -0.00003 0.00002 -0.00029 -0.00027 2.14290 A19 2.05040 0.00001 -0.00005 0.00023 0.00019 2.05058 A20 2.03397 -0.00008 0.00021 -0.00007 0.00013 2.03410 A21 1.87558 0.00003 -0.00006 0.00035 0.00029 1.87587 A22 1.93127 0.00009 -0.00073 0.00185 0.00112 1.93240 A23 1.95222 0.00000 -0.00011 0.00040 0.00029 1.95251 A24 1.89807 0.00003 -0.00020 0.00049 0.00030 1.89837 A25 1.75216 -0.00007 0.00100 -0.00350 -0.00250 1.74966 A26 2.15024 0.00011 -0.00011 0.00008 -0.00003 2.15020 A27 2.09374 -0.00011 0.00035 -0.00057 -0.00022 2.09352 A28 2.03897 -0.00001 -0.00021 0.00047 0.00026 2.03923 A29 1.97571 -0.00013 0.00011 -0.00109 -0.00098 1.97473 A30 2.03060 0.00006 -0.00047 0.00053 0.00006 2.03066 A31 2.27685 0.00006 0.00036 0.00057 0.00092 2.27777 D1 -3.13980 0.00001 0.00017 0.00082 0.00100 -3.13881 D2 -1.07473 -0.00000 0.00020 0.00070 0.00090 -1.07382 D3 1.07920 0.00000 0.00015 0.00079 0.00094 1.08014 D4 0.00869 -0.00005 0.00013 -0.00102 -0.00089 0.00780 D5 -3.13957 0.00001 0.00167 -0.00099 0.00068 -3.13889 D6 3.12743 0.00008 0.00165 -0.00052 0.00113 3.12856 D7 -0.02157 0.00006 0.00088 -0.00045 0.00043 -0.02115 D8 -0.00755 0.00001 0.00012 -0.00055 -0.00043 -0.00798 D9 3.12663 -0.00001 -0.00065 -0.00048 -0.00113 3.12550 D10 -3.12679 -0.00004 -0.00254 -0.00113 -0.00367 -3.13046 D11 -0.00918 -0.00009 -0.00084 -0.00238 -0.00323 -0.01241 D12 0.00887 0.00002 -0.00117 -0.00110 -0.00227 0.00659 D13 3.12647 -0.00003 0.00053 -0.00236 -0.00183 3.12464 D14 0.01945 -0.00003 0.00034 0.00140 0.00173 0.02118 D15 3.13834 -0.00001 -0.00017 0.00121 0.00104 3.13938 D16 -3.11476 -0.00001 0.00110 0.00133 0.00243 -3.11233 D17 0.00414 0.00001 0.00059 0.00115 0.00174 0.00587 D18 -0.03089 0.00001 0.00025 -0.00054 -0.00029 -0.03118 D19 3.09665 -0.00000 0.00079 -0.00275 -0.00197 3.09468 D20 3.13386 -0.00001 0.00077 -0.00036 0.00041 3.13427 D21 -0.02179 -0.00003 0.00131 -0.00257 -0.00126 -0.02305 D22 0.03089 0.00001 -0.00119 -0.00098 -0.00217 0.02872 D23 2.23682 -0.00002 -0.00124 -0.00018 -0.00142 2.23540 D24 -2.14915 -0.00004 -0.00045 -0.00322 -0.00367 -2.15282 D25 -3.09738 0.00003 -0.00170 0.00112 -0.00058 -3.09796 D26 -0.89145 -0.00000 -0.00175 0.00192 0.00017 -0.89128 D27 1.00576 -0.00002 -0.00096 -0.00112 -0.00208 1.00368 D28 -0.02024 -0.00003 0.00171 0.00186 0.00356 -0.01668 D29 -3.13855 0.00002 0.00005 0.00309 0.00314 -3.13541 D30 -2.18746 -0.00001 0.00172 0.00107 0.00279 -2.18467 D31 0.97742 0.00004 0.00007 0.00230 0.00237 0.97978 D32 2.17654 0.00005 0.00070 0.00476 0.00546 2.18199 D33 -0.94177 0.00010 -0.00095 0.00599 0.00503 -0.93674 D34 1.07085 0.00010 -0.00529 0.00148 -0.00382 1.06703 D35 -2.06364 0.00003 -0.00573 0.00076 -0.00498 -2.06862 D36 -2.95895 0.00002 -0.00516 0.00196 -0.00320 -2.96215 D37 0.18975 -0.00005 -0.00560 0.00124 -0.00436 0.18539 D38 -0.94845 0.00002 -0.00490 0.00083 -0.00407 -0.95252 D39 2.20025 -0.00005 -0.00534 0.00011 -0.00523 2.19502 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.010936 0.001800 NO RMS Displacement 0.002621 0.001200 NO Predicted change in Energy=-3.240734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015298 0.132544 0.002583 2 8 0 -0.000420 0.081276 1.447015 3 6 0 1.154870 0.019090 2.093243 4 6 0 2.440617 0.003896 1.525025 5 6 0 3.636145 -0.048909 2.285324 6 6 0 3.594492 -0.113139 3.637936 7 6 0 2.294282 -0.088579 4.330868 8 6 0 1.100033 -0.031176 3.481668 9 9 0 -0.048418 -0.002146 4.086448 10 7 0 2.256460 -1.366226 5.348913 11 8 0 3.117578 -1.329526 6.184139 12 8 0 1.398385 -2.180981 5.149369 13 1 0 2.254399 0.738472 5.053500 14 1 0 4.484507 -0.197309 4.248363 15 1 0 4.583433 -0.059069 1.762133 16 1 0 2.526115 0.026415 0.445248 17 1 0 -1.066170 0.180727 -0.263493 18 1 0 0.498818 1.027615 -0.351880 19 1 0 0.431684 -0.771383 -0.414433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445417 0.000000 3 C 2.398546 1.325207 0.000000 4 C 2.892386 2.443509 1.405791 0.000000 5 C 4.310088 3.734209 2.489628 1.417791 0.000000 6 C 5.129009 4.214419 2.890557 2.410294 1.354777 7 C 4.910916 3.689325 2.513327 2.811178 2.446716 8 C 3.657157 2.315914 1.390416 2.372097 2.804178 9 F 4.086220 2.641188 2.328351 3.571585 4.101492 10 N 5.999203 4.734299 3.705670 4.066112 3.608938 11 O 7.082668 5.844025 4.733542 4.893223 4.136381 12 O 5.817242 4.558716 3.773528 4.358418 4.213794 13 H 5.570496 4.303818 3.238765 3.608936 3.192490 14 H 6.195457 5.295256 3.972135 3.410944 2.143656 15 H 4.927581 4.596814 3.445401 2.156813 1.082213 16 H 2.581859 2.718442 2.143888 1.083390 2.150283 17 H 1.085105 2.017809 3.242430 3.940511 5.353594 18 H 1.091381 2.093041 2.725098 2.888141 4.237520 19 H 1.091228 2.092541 2.726955 2.897993 4.251967 6 7 8 9 10 6 C 0.000000 7 C 1.473535 0.000000 8 C 2.500692 1.466515 0.000000 9 F 3.672094 2.357001 1.298285 0.000000 10 N 2.507588 1.634083 2.570270 2.960911 0.000000 11 O 2.861852 2.377474 3.613800 4.023155 1.200197 12 O 3.373913 2.418826 2.737134 2.823183 1.199974 13 H 2.127185 1.099001 2.096563 2.605124 2.125330 14 H 1.082512 2.194474 3.474203 4.540013 2.746228 15 H 2.121217 3.440854 3.884797 5.182637 4.470844 16 H 3.369593 3.894228 3.355126 4.459527 5.104712 17 H 6.085169 5.698537 4.331694 4.471158 6.703137 18 H 5.177176 5.137870 4.022262 4.588969 6.427972 19 H 5.182503 5.143284 4.021716 4.591313 6.074521 11 12 13 14 15 11 O 0.000000 12 O 2.179759 0.000000 13 H 2.509988 3.043872 0.000000 14 H 2.626336 3.777687 2.548984 0.000000 15 H 4.828760 5.110813 4.110179 2.492034 0.000000 16 H 5.926489 5.317248 4.670850 4.283577 2.444186 17 H 7.833044 6.399280 6.293463 7.163085 6.006553 18 H 7.425198 6.431801 5.690677 6.208736 4.725888 19 H 7.146097 5.820427 5.958208 6.204563 4.741502 16 17 18 19 16 H 0.000000 17 H 3.664784 0.000000 18 H 2.397447 1.781634 0.000000 19 H 2.400453 1.781254 1.801337 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.694572 -0.293548 -0.388778 2 8 0 -2.402496 -0.810422 0.001880 3 6 0 -1.361492 0.005863 0.080386 4 6 0 -1.351508 1.388556 -0.173206 5 6 0 -0.196576 2.202088 -0.053081 6 6 0 0.995693 1.664383 0.300170 7 6 0 1.087460 0.224892 0.601417 8 6 0 -0.146507 -0.554574 0.458508 9 9 0 -0.073775 -1.822208 0.729355 10 7 0 2.303237 -0.388983 -0.301507 11 8 0 3.369030 0.105401 -0.056264 12 8 0 2.001950 -1.238956 -1.093156 13 1 0 1.492584 0.063850 1.610249 14 1 0 1.906341 2.246549 0.360470 15 1 0 -0.281619 3.258759 -0.270795 16 1 0 -2.275186 1.860990 -0.485232 17 1 0 -4.355780 -1.153727 -0.370111 18 1 0 -4.038002 0.454306 0.328077 19 1 0 -3.649874 0.117894 -1.398479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7630497 0.6714648 0.5333749 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.9827448206 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.55D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000301 0.000044 -0.000000 Ang= 0.03 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) = -650.978366991 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0035 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 0.000002063 0.000024857 0.000084927 2 8 0.000024989 -0.000070729 -0.000010073 3 6 -0.000071064 0.000037945 -0.000116044 4 6 -0.000240176 -0.000017744 -0.000089842 5 6 0.000130308 -0.000148916 0.000280581 6 6 0.000021854 -0.000104824 -0.000194317 7 6 -0.000004061 0.000973343 -0.000097952 8 6 0.000124021 -0.000224910 -0.000000440 9 9 0.000027976 0.000041933 -0.000018898 10 7 0.000147873 -0.000448265 0.000271801 11 8 -0.000084300 0.000057713 -0.000057292 12 8 -0.000096424 -0.000043212 -0.000020249 13 1 -0.000031777 -0.000177727 0.000007865 14 1 0.000018520 0.000013022 -0.000007858 15 1 0.000002467 0.000012408 -0.000005272 16 1 0.000024621 0.000074533 0.000001816 17 1 0.000001921 -0.000005296 -0.000008176 18 1 0.000002131 0.000001976 -0.000006631 19 1 -0.000000942 0.000003893 -0.000013946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973343 RMS 0.000170371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460949 RMS 0.000071307 Search for a local minimum. Step number 12 out of a maximum of 99 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 7 6 8 9 10 11 12 DE= -3.82D-06 DEPred=-3.24D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 6.0000D-01 5.3815D-02 Trust test= 1.18D+00 RLast= 1.79D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 0 -1 1 -1 0 0 1 0 Eigenvalues --- 0.00190 0.00496 0.01299 0.01535 0.01598 Eigenvalues --- 0.01950 0.02124 0.02303 0.02331 0.02786 Eigenvalues --- 0.03005 0.04006 0.05292 0.07023 0.07749 Eigenvalues --- 0.10286 0.10904 0.11723 0.15864 0.15998 Eigenvalues --- 0.16006 0.16032 0.16065 0.16241 0.17526 Eigenvalues --- 0.20281 0.22092 0.23930 0.24321 0.24975 Eigenvalues --- 0.25000 0.25319 0.25769 0.28328 0.31015 Eigenvalues --- 0.31539 0.31997 0.32034 0.32161 0.32722 Eigenvalues --- 0.33213 0.33357 0.33509 0.43674 0.50599 Eigenvalues --- 0.51373 0.53805 0.54354 0.58686 0.92349 Eigenvalues --- 0.94582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-6.85063114D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96144 -0.76236 -0.25696 0.05788 Iteration 1 RMS(Cart)= 0.00238936 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73144 -0.00005 -0.00025 -0.00005 -0.00030 2.73114 R2 2.05055 -0.00000 -0.00001 -0.00001 -0.00002 2.05053 R3 2.06241 0.00000 0.00003 -0.00001 0.00003 2.06244 R4 2.06212 0.00000 -0.00000 -0.00001 -0.00001 2.06211 R5 2.50428 -0.00005 0.00014 -0.00009 0.00005 2.50433 R6 2.65656 -0.00006 0.00001 -0.00006 -0.00005 2.65651 R7 2.62750 0.00002 -0.00004 0.00029 0.00025 2.62775 R8 2.67924 0.00022 -0.00057 0.00051 -0.00006 2.67918 R9 2.04731 0.00000 -0.00002 -0.00001 -0.00003 2.04728 R10 2.56016 -0.00014 0.00027 -0.00023 0.00004 2.56020 R11 2.04509 0.00000 -0.00001 0.00000 -0.00001 2.04507 R12 2.78458 0.00004 -0.00087 0.00012 -0.00075 2.78383 R13 2.04565 0.00001 -0.00004 0.00004 -0.00000 2.04565 R14 2.77131 -0.00004 -0.00064 -0.00042 -0.00106 2.77025 R15 3.08797 0.00046 0.00642 0.00112 0.00753 3.09550 R16 2.07681 -0.00013 0.00001 -0.00047 -0.00047 2.07634 R17 2.45340 -0.00003 -0.00017 -0.00005 -0.00022 2.45318 R18 2.26804 -0.00010 -0.00041 -0.00012 -0.00053 2.26752 R19 2.26762 0.00010 -0.00090 0.00016 -0.00074 2.26689 A1 1.83028 0.00001 0.00001 0.00010 0.00011 1.83039 A2 1.92709 0.00000 0.00009 -0.00001 0.00008 1.92717 A3 1.92655 0.00002 0.00019 0.00005 0.00024 1.92679 A4 1.91787 -0.00000 -0.00013 0.00001 -0.00012 1.91776 A5 1.91747 -0.00001 -0.00004 -0.00007 -0.00011 1.91735 A6 1.94151 -0.00001 -0.00012 -0.00007 -0.00019 1.94133 A7 2.09203 -0.00002 -0.00001 -0.00002 -0.00002 2.09201 A8 2.21522 0.00006 -0.00013 0.00016 0.00003 2.21526 A9 2.04234 0.00001 -0.00009 0.00017 0.00008 2.04242 A10 2.02562 -0.00007 0.00022 -0.00033 -0.00011 2.02550 A11 2.15901 -0.00002 -0.00031 -0.00012 -0.00043 2.15858 A12 2.06554 0.00003 -0.00001 0.00025 0.00024 2.06578 A13 2.05861 -0.00001 0.00032 -0.00013 0.00019 2.05880 A14 2.10742 0.00004 0.00002 0.00017 0.00019 2.10761 A15 2.07054 -0.00002 0.00032 -0.00018 0.00014 2.07068 A16 2.10498 -0.00002 -0.00036 0.00004 -0.00031 2.10467 A17 2.08960 -0.00002 0.00005 -0.00001 0.00004 2.08963 A18 2.14290 -0.00001 -0.00034 -0.00008 -0.00042 2.14248 A19 2.05058 0.00003 0.00027 0.00011 0.00037 2.05095 A20 2.03410 -0.00003 0.00020 -0.00021 -0.00001 2.03409 A21 1.87587 -0.00001 0.00062 -0.00149 -0.00088 1.87499 A22 1.93240 0.00008 0.00130 0.00181 0.00310 1.93550 A23 1.95251 -0.00007 0.00061 -0.00188 -0.00127 1.95124 A24 1.89837 0.00005 0.00038 0.00150 0.00188 1.90025 A25 1.74966 -0.00001 -0.00365 0.00036 -0.00328 1.74637 A26 2.15020 0.00009 -0.00016 0.00049 0.00033 2.15053 A27 2.09352 -0.00005 -0.00030 -0.00008 -0.00038 2.09314 A28 2.03923 -0.00004 0.00047 -0.00045 0.00002 2.03925 A29 1.97473 -0.00005 -0.00122 -0.00006 -0.00129 1.97344 A30 2.03066 -0.00000 0.00017 -0.00023 -0.00006 2.03060 A31 2.27777 0.00005 0.00106 0.00030 0.00136 2.27913 D1 -3.13881 -0.00000 0.00134 -0.00030 0.00104 -3.13777 D2 -1.07382 -0.00000 0.00124 -0.00024 0.00100 -1.07282 D3 1.08014 -0.00000 0.00128 -0.00029 0.00099 1.08113 D4 0.00780 -0.00004 -0.00047 -0.00194 -0.00241 0.00539 D5 -3.13889 -0.00004 0.00024 -0.00212 -0.00189 -3.14078 D6 3.12856 0.00004 -0.00046 0.00057 0.00010 3.12866 D7 -0.02115 0.00004 -0.00095 0.00113 0.00017 -0.02097 D8 -0.00798 0.00004 -0.00116 0.00075 -0.00042 -0.00839 D9 3.12550 0.00003 -0.00165 0.00131 -0.00035 3.12515 D10 -3.13046 0.00003 -0.00226 0.00201 -0.00025 -3.13071 D11 -0.01241 -0.00001 -0.00208 0.00008 -0.00201 -0.01442 D12 0.00659 0.00003 -0.00163 0.00184 0.00022 0.00681 D13 3.12464 -0.00000 -0.00146 -0.00008 -0.00154 3.12310 D14 0.02118 -0.00005 0.00243 -0.00211 0.00032 0.02150 D15 3.13938 -0.00002 0.00164 -0.00037 0.00127 3.14065 D16 -3.11233 -0.00005 0.00291 -0.00267 0.00024 -3.11208 D17 0.00587 -0.00002 0.00213 -0.00093 0.00119 0.00707 D18 -0.03118 -0.00001 -0.00080 0.00081 0.00001 -0.03117 D19 3.09468 0.00000 -0.00262 0.00165 -0.00098 3.09371 D20 3.13427 -0.00004 -0.00001 -0.00096 -0.00097 3.13330 D21 -0.02305 -0.00003 -0.00183 -0.00012 -0.00195 -0.02501 D22 0.02872 0.00007 -0.00176 0.00156 -0.00019 0.02853 D23 2.23540 -0.00006 -0.00025 -0.00242 -0.00267 2.23273 D24 -2.15282 -0.00004 -0.00358 -0.00192 -0.00551 -2.15833 D25 -3.09796 0.00006 -0.00002 0.00077 0.00074 -3.09722 D26 -0.89128 -0.00007 0.00149 -0.00321 -0.00173 -0.89301 D27 1.00368 -0.00005 -0.00185 -0.00272 -0.00457 0.99911 D28 -0.01668 -0.00009 0.00306 -0.00299 0.00008 -0.01661 D29 -3.13541 -0.00005 0.00290 -0.00112 0.00178 -3.13363 D30 -2.18467 0.00002 0.00150 0.00092 0.00242 -2.18226 D31 0.97978 0.00006 0.00134 0.00278 0.00413 0.98391 D32 2.18199 0.00004 0.00532 0.00061 0.00594 2.18793 D33 -0.93674 0.00008 0.00517 0.00248 0.00765 -0.92909 D34 1.06703 0.00009 -0.00608 0.00157 -0.00451 1.06252 D35 -2.06862 0.00004 -0.00697 0.00131 -0.00566 -2.07427 D36 -2.96215 -0.00001 -0.00489 -0.00124 -0.00613 -2.96828 D37 0.18539 -0.00006 -0.00578 -0.00150 -0.00728 0.17811 D38 -0.95252 0.00001 -0.00615 -0.00005 -0.00620 -0.95872 D39 2.19502 -0.00004 -0.00703 -0.00032 -0.00735 2.18767 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.009570 0.001800 NO RMS Displacement 0.002389 0.001200 NO Predicted change in Energy=-3.378741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015260 0.132021 0.002484 2 8 0 -0.000298 0.079889 1.446725 3 6 0 1.155121 0.018915 2.092893 4 6 0 2.440786 0.003159 1.524567 5 6 0 3.636053 -0.048380 2.285308 6 6 0 3.594229 -0.111093 3.638007 7 6 0 2.294284 -0.086214 4.330587 8 6 0 1.100582 -0.029959 3.481510 9 9 0 -0.047787 0.001417 4.086084 10 7 0 2.256378 -1.368569 5.349117 11 8 0 3.121143 -1.334590 6.180279 12 8 0 1.394534 -2.179427 5.152301 13 1 0 2.252944 0.737128 5.056989 14 1 0 4.484389 -0.195150 4.248237 15 1 0 4.583609 -0.057922 1.762606 16 1 0 2.526425 0.024252 0.444789 17 1 0 -1.066121 0.179991 -0.263625 18 1 0 0.498476 1.027498 -0.351550 19 1 0 0.432027 -0.771375 -0.415340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445259 0.000000 3 C 2.398415 1.325234 0.000000 4 C 2.892318 2.443530 1.405765 0.000000 5 C 4.309979 3.733996 2.489292 1.417761 0.000000 6 C 5.128796 4.214122 2.890247 2.410418 1.354798 7 C 4.910611 3.689087 2.513170 2.811263 2.446414 8 C 3.657180 2.316107 1.390547 2.372102 2.803543 9 F 4.085818 2.640953 2.328112 3.571325 4.100725 10 N 5.999884 4.734901 3.706869 4.067287 3.610170 11 O 7.081888 5.843859 4.733281 4.891637 4.134038 12 O 5.818155 4.558658 3.774918 4.361052 4.217276 13 H 5.573053 4.306166 3.241436 3.612755 3.195658 14 H 6.195184 5.294954 3.971821 3.410868 2.143433 15 H 4.927850 4.596845 3.445218 2.156869 1.082206 16 H 2.582134 2.718695 2.144003 1.083375 2.150362 17 H 1.085091 2.017745 3.242381 3.940469 5.353471 18 H 1.091395 2.092971 2.724650 2.888192 4.237325 19 H 1.091222 2.092568 2.727389 2.897974 4.252294 6 7 8 9 10 6 C 0.000000 7 C 1.473140 0.000000 8 C 2.499870 1.465955 0.000000 9 F 3.671200 2.356429 1.298169 0.000000 10 N 2.509778 1.638070 2.572100 2.963324 0.000000 11 O 2.860752 2.379811 3.614981 4.026497 1.199918 12 O 3.377831 2.422045 2.738277 2.823683 1.199584 13 H 2.128857 1.098754 2.097259 2.603322 2.125867 14 H 1.082511 2.194358 3.473516 4.539333 2.748250 15 H 2.121045 3.440397 3.884185 5.181882 4.471785 16 H 3.369743 3.894293 3.355241 4.459386 5.105420 17 H 6.084926 5.698243 4.331826 4.470890 6.703724 18 H 5.176547 5.136895 4.021578 4.587356 6.428760 19 H 5.183157 5.144052 4.022698 4.592412 6.075678 11 12 13 14 15 11 O 0.000000 12 O 2.179832 0.000000 13 H 2.511487 3.041750 0.000000 14 H 2.624795 3.781784 2.550013 0.000000 15 H 4.825404 5.114784 4.113035 2.491393 0.000000 16 H 5.924187 5.319591 4.674973 4.283454 2.444463 17 H 7.832690 6.399525 6.295675 7.162806 6.006802 18 H 7.424462 6.432702 5.693396 6.208092 4.726109 19 H 7.144981 5.823028 5.961350 6.205048 4.742162 16 17 18 19 16 H 0.000000 17 H 3.665037 0.000000 18 H 2.398590 1.781562 0.000000 19 H 2.399865 1.781169 1.801229 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.694281 -0.293489 -0.390222 2 8 0 -2.402243 -0.810436 -0.000120 3 6 0 -1.361530 0.006129 0.079776 4 6 0 -1.351379 1.388691 -0.174377 5 6 0 -0.196474 2.201964 -0.052609 6 6 0 0.995287 1.664251 0.302422 7 6 0 1.086604 0.225179 0.603876 8 6 0 -0.146750 -0.553947 0.459573 9 9 0 -0.074924 -1.821046 0.732603 10 7 0 2.304197 -0.389800 -0.303065 11 8 0 3.368524 0.108886 -0.061566 12 8 0 2.002958 -1.243556 -1.090059 13 1 0 1.495179 0.060800 1.610507 14 1 0 1.905808 2.246586 0.362993 15 1 0 -0.281024 3.258813 -0.269621 16 1 0 -2.274523 1.861074 -0.488000 17 1 0 -4.355512 -1.153642 -0.371934 18 1 0 -4.037724 0.453950 0.327082 19 1 0 -3.650032 0.118609 -1.399669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7618043 0.6713853 0.5333155 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.9048430757 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.54D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000286 0.000048 0.000007 Ang= 0.03 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) = -650.978371070 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0035 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 0.000008966 0.000038338 0.000004520 2 8 0.000032260 -0.000039195 0.000064689 3 6 -0.000012272 -0.000128135 -0.000067302 4 6 -0.000255722 0.000001433 -0.000060735 5 6 0.000180941 -0.000086920 0.000252030 6 6 0.000070904 -0.000085172 -0.000113326 7 6 -0.000037389 0.000512007 0.000040809 8 6 0.000153308 0.000095943 -0.000197091 9 9 -0.000202304 -0.000038339 0.000113079 10 7 0.000248664 -0.000185307 0.000077097 11 8 -0.000113086 0.000002054 -0.000024082 12 8 -0.000096518 -0.000060711 -0.000013936 13 1 -0.000001899 -0.000097055 -0.000042068 14 1 0.000010345 0.000047445 -0.000001869 15 1 -0.000007741 -0.000053669 -0.000030486 16 1 0.000026495 0.000092447 -0.000001608 17 1 -0.000012213 -0.000006960 -0.000004199 18 1 0.000004823 0.000001928 0.000003808 19 1 0.000002437 -0.000010132 0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512007 RMS 0.000116614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230766 RMS 0.000058038 Search for a local minimum. Step number 13 out of a maximum of 99 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 7 6 8 9 10 11 12 13 DE= -4.08D-06 DEPred=-3.38D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 6.0000D-01 6.9450D-02 Trust test= 1.21D+00 RLast= 2.31D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 0 -1 1 -1 0 0 1 0 Eigenvalues --- 0.00232 0.00382 0.01290 0.01543 0.01600 Eigenvalues --- 0.01906 0.02085 0.02242 0.02607 0.02803 Eigenvalues --- 0.02946 0.03476 0.04826 0.07059 0.07599 Eigenvalues --- 0.10283 0.10764 0.10907 0.15882 0.15977 Eigenvalues --- 0.16001 0.16034 0.16055 0.16241 0.17611 Eigenvalues --- 0.20715 0.22088 0.23829 0.24204 0.24939 Eigenvalues --- 0.25002 0.25232 0.26112 0.28538 0.30902 Eigenvalues --- 0.31713 0.31998 0.32007 0.32149 0.32958 Eigenvalues --- 0.33220 0.33402 0.33662 0.43761 0.50683 Eigenvalues --- 0.51327 0.54148 0.54368 0.58346 0.92007 Eigenvalues --- 0.94304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-5.08129170D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43199 0.61585 -1.11909 -0.08693 0.15818 Iteration 1 RMS(Cart)= 0.00309512 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73114 -0.00000 -0.00025 0.00004 -0.00021 2.73093 R2 2.05053 0.00001 -0.00005 0.00007 0.00002 2.05054 R3 2.06244 0.00000 0.00002 0.00002 0.00004 2.06247 R4 2.06211 0.00001 -0.00004 0.00006 0.00002 2.06214 R5 2.50433 -0.00007 -0.00005 -0.00006 -0.00011 2.50422 R6 2.65651 -0.00005 -0.00004 -0.00010 -0.00014 2.65637 R7 2.62775 -0.00005 0.00028 -0.00020 0.00008 2.62783 R8 2.67918 0.00023 0.00009 0.00036 0.00044 2.67963 R9 2.04728 0.00001 -0.00003 0.00002 -0.00000 2.04728 R10 2.56020 -0.00011 -0.00013 -0.00009 -0.00022 2.55998 R11 2.04507 0.00001 -0.00001 0.00003 0.00002 2.04509 R12 2.78383 0.00006 -0.00044 0.00025 -0.00019 2.78364 R13 2.04565 0.00000 0.00001 -0.00000 0.00001 2.04566 R14 2.77025 0.00006 -0.00067 0.00027 -0.00040 2.76985 R15 3.09550 0.00021 0.00640 -0.00086 0.00553 3.10104 R16 2.07634 -0.00010 -0.00053 -0.00013 -0.00065 2.07569 R17 2.45318 0.00023 -0.00022 0.00061 0.00039 2.45358 R18 2.26752 -0.00010 -0.00036 -0.00004 -0.00040 2.26712 R19 2.26689 0.00011 -0.00051 0.00025 -0.00025 2.26663 A1 1.83039 0.00001 -0.00001 0.00011 0.00010 1.83049 A2 1.92717 -0.00000 -0.00001 0.00001 0.00000 1.92718 A3 1.92679 -0.00001 0.00042 -0.00027 0.00015 1.92694 A4 1.91776 0.00001 -0.00009 0.00008 -0.00001 1.91775 A5 1.91735 -0.00000 -0.00013 0.00003 -0.00010 1.91725 A6 1.94133 0.00000 -0.00018 0.00005 -0.00013 1.94120 A7 2.09201 -0.00003 -0.00004 -0.00006 -0.00010 2.09191 A8 2.21526 0.00005 0.00015 0.00007 0.00023 2.21548 A9 2.04242 -0.00002 0.00002 0.00005 0.00007 2.04249 A10 2.02550 -0.00003 -0.00017 -0.00013 -0.00030 2.02520 A11 2.15858 0.00002 -0.00038 0.00014 -0.00024 2.15834 A12 2.06578 0.00001 0.00026 0.00005 0.00032 2.06610 A13 2.05880 -0.00003 0.00011 -0.00019 -0.00008 2.05872 A14 2.10761 0.00000 0.00026 -0.00001 0.00026 2.10787 A15 2.07068 -0.00003 0.00006 -0.00022 -0.00016 2.07052 A16 2.10467 0.00003 -0.00032 0.00025 -0.00007 2.10459 A17 2.08963 -0.00005 0.00006 -0.00008 -0.00002 2.08962 A18 2.14248 0.00002 -0.00035 0.00008 -0.00027 2.14221 A19 2.05095 0.00003 0.00026 0.00002 0.00027 2.05123 A20 2.03409 0.00004 -0.00016 -0.00005 -0.00022 2.03387 A21 1.87499 -0.00007 -0.00055 -0.00116 -0.00172 1.87327 A22 1.93550 0.00003 0.00282 0.00036 0.00317 1.93866 A23 1.95124 -0.00005 -0.00066 -0.00125 -0.00191 1.94933 A24 1.90025 0.00000 0.00115 0.00084 0.00198 1.90223 A25 1.74637 0.00005 -0.00297 0.00146 -0.00151 1.74487 A26 2.15053 0.00001 0.00041 0.00016 0.00057 2.15111 A27 2.09314 0.00001 -0.00058 0.00024 -0.00034 2.09280 A28 2.03925 -0.00001 0.00013 -0.00034 -0.00020 2.03905 A29 1.97344 0.00005 -0.00124 0.00061 -0.00064 1.97281 A30 2.03060 -0.00004 0.00028 -0.00031 -0.00003 2.03057 A31 2.27913 -0.00001 0.00097 -0.00030 0.00067 2.27980 D1 -3.13777 -0.00001 0.00074 -0.00033 0.00041 -3.13736 D2 -1.07282 0.00000 0.00063 -0.00017 0.00045 -1.07236 D3 1.08113 -0.00000 0.00069 -0.00029 0.00040 1.08153 D4 0.00539 -0.00002 -0.00271 0.00021 -0.00249 0.00289 D5 -3.14078 -0.00004 -0.00094 -0.00244 -0.00339 3.13902 D6 3.12866 0.00003 0.00220 -0.00123 0.00097 3.12963 D7 -0.02097 0.00003 0.00188 -0.00050 0.00138 -0.01959 D8 -0.00839 0.00005 0.00044 0.00141 0.00185 -0.00654 D9 3.12515 0.00005 0.00013 0.00214 0.00226 3.12742 D10 -3.13071 0.00001 -0.00369 0.00161 -0.00208 -3.13279 D11 -0.01442 0.00005 -0.00510 0.00451 -0.00059 -0.01501 D12 0.00681 -0.00000 -0.00212 -0.00075 -0.00287 0.00394 D13 3.12310 0.00003 -0.00353 0.00214 -0.00138 3.12172 D14 0.02150 -0.00005 0.00046 -0.00159 -0.00113 0.02037 D15 3.14065 -0.00005 0.00078 -0.00074 0.00003 3.14068 D16 -3.11208 -0.00005 0.00077 -0.00232 -0.00154 -3.11362 D17 0.00707 -0.00004 0.00109 -0.00147 -0.00038 0.00669 D18 -0.03117 0.00001 0.00029 0.00100 0.00129 -0.02989 D19 3.09371 0.00001 -0.00204 0.00212 0.00008 3.09379 D20 3.13330 0.00000 -0.00005 0.00015 0.00010 3.13340 D21 -0.02501 0.00001 -0.00237 0.00126 -0.00110 -0.02611 D22 0.02853 0.00004 -0.00181 -0.00037 -0.00218 0.02635 D23 2.23273 -0.00007 -0.00329 -0.00308 -0.00637 2.22636 D24 -2.15833 -0.00003 -0.00574 -0.00181 -0.00755 -2.16588 D25 -3.09722 0.00003 0.00039 -0.00143 -0.00103 -3.09825 D26 -0.89301 -0.00007 -0.00109 -0.00414 -0.00523 -0.89824 D27 0.99911 -0.00003 -0.00353 -0.00287 -0.00640 0.99271 D28 -0.01661 -0.00004 0.00282 0.00026 0.00308 -0.01353 D29 -3.13363 -0.00007 0.00419 -0.00256 0.00163 -3.13199 D30 -2.18226 0.00008 0.00429 0.00301 0.00730 -2.17496 D31 0.98391 0.00004 0.00566 0.00019 0.00585 0.98976 D32 2.18793 0.00004 0.00753 0.00144 0.00898 2.19691 D33 -0.92909 0.00001 0.00891 -0.00138 0.00753 -0.92156 D34 1.06252 0.00006 0.00254 0.00082 0.00336 1.06588 D35 -2.07427 0.00001 0.00086 0.00152 0.00239 -2.07188 D36 -2.96828 0.00002 0.00143 -0.00106 0.00037 -2.96791 D37 0.17811 -0.00003 -0.00025 -0.00035 -0.00060 0.17751 D38 -0.95872 0.00003 0.00092 0.00019 0.00112 -0.95760 D39 2.18767 -0.00002 -0.00076 0.00090 0.00014 2.18782 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.013365 0.001800 NO RMS Displacement 0.003098 0.001200 NO Predicted change in Energy=-2.426921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015536 0.130592 0.003124 2 8 0 -0.000300 0.078481 1.447251 3 6 0 1.155302 0.019031 2.093113 4 6 0 2.440827 0.002161 1.524691 5 6 0 3.636183 -0.048763 2.285772 6 6 0 3.594543 -0.108397 3.638500 7 6 0 2.294745 -0.082437 4.331102 8 6 0 1.101388 -0.025737 3.481937 9 9 0 -0.047048 0.008490 4.086677 10 7 0 2.255983 -1.371124 5.346319 11 8 0 3.119426 -1.339149 6.178629 12 8 0 1.394499 -2.181182 5.145492 13 1 0 2.252757 0.736656 5.061735 14 1 0 4.484909 -0.191808 4.248524 15 1 0 4.583727 -0.059231 1.763044 16 1 0 2.526699 0.022221 0.444913 17 1 0 -1.066464 0.177610 -0.262924 18 1 0 0.497379 1.026525 -0.351004 19 1 0 0.432496 -0.772346 -0.414924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445147 0.000000 3 C 2.398200 1.325175 0.000000 4 C 2.892297 2.443547 1.405689 0.000000 5 C 4.310186 3.734076 2.489274 1.417996 0.000000 6 C 5.128913 4.214190 2.890390 2.410699 1.354682 7 C 4.910619 3.689136 2.513408 2.811484 2.446215 8 C 3.657061 2.316145 1.390590 2.371853 2.802950 9 F 4.085499 2.640768 2.328100 3.571181 4.100333 10 N 5.997056 4.732325 3.705047 4.065085 3.608398 11 O 7.079900 5.841944 4.732216 4.890679 4.133578 12 O 5.811751 4.552859 3.770301 4.355684 4.213117 13 H 5.576918 4.309752 3.245321 3.617393 3.199488 14 H 6.195270 5.295025 3.971968 3.411035 2.143174 15 H 4.928141 4.596955 3.445166 2.156989 1.082217 16 H 2.582611 2.719112 2.144133 1.083373 2.150525 17 H 1.085100 2.017729 3.242269 3.940487 5.353689 18 H 1.091414 2.092891 2.724265 2.888692 4.238033 19 H 1.091235 2.092585 2.727449 2.897475 4.252169 6 7 8 9 10 6 C 0.000000 7 C 1.473040 0.000000 8 C 2.499433 1.465741 0.000000 9 F 3.670927 2.356269 1.298378 0.000000 10 N 2.510551 1.640999 2.572756 2.965465 0.000000 11 O 2.862296 2.381759 3.615201 4.027276 1.199707 12 O 3.377522 2.424541 2.738480 2.827333 1.199450 13 H 2.130751 1.098409 2.098251 2.601936 2.126907 14 H 1.082515 2.194448 3.473248 4.539267 2.750282 15 H 2.120905 3.440189 3.883607 5.181499 4.469822 16 H 3.369919 3.894512 3.355194 4.459462 5.102791 17 H 6.085055 5.698283 4.331849 4.470664 6.700808 18 H 5.176545 5.136384 4.020388 4.585391 6.426577 19 H 5.183591 5.144775 4.023725 4.593917 6.072525 11 12 13 14 15 11 O 0.000000 12 O 2.179854 0.000000 13 H 2.511480 3.042598 0.000000 14 H 2.627973 3.783225 2.550659 0.000000 15 H 4.824910 5.110264 4.116822 2.490974 0.000000 16 H 5.922850 5.313408 4.679798 4.283440 2.444477 17 H 7.830443 6.393059 6.299346 7.162917 6.007104 18 H 7.423453 6.426949 5.697642 6.208091 4.727188 19 H 7.142534 5.816227 5.965253 6.205387 4.741814 16 17 18 19 16 H 0.000000 17 H 3.665515 0.000000 18 H 2.400052 1.781579 0.000000 19 H 2.399238 1.781124 1.801176 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.692886 -0.292628 -0.392465 2 8 0 -2.401166 -0.810050 -0.002358 3 6 0 -1.360701 0.006540 0.079530 4 6 0 -1.349725 1.388947 -0.175011 5 6 0 -0.194311 2.201704 -0.051890 6 6 0 0.996422 1.663948 0.306070 7 6 0 1.086823 0.224989 0.607852 8 6 0 -0.146903 -0.553092 0.463258 9 9 0 -0.076331 -1.820011 0.738436 10 7 0 2.302746 -0.390710 -0.306109 11 8 0 3.368255 0.105422 -0.065609 12 8 0 1.997706 -1.242023 -1.094079 13 1 0 1.499679 0.057098 1.611776 14 1 0 1.906920 2.246216 0.367679 15 1 0 -0.278126 3.258544 -0.269281 16 1 0 -2.272225 1.861942 -0.489601 17 1 0 -4.354229 -1.152735 -0.375642 18 1 0 -4.036685 0.453962 0.325582 19 1 0 -3.648248 0.120796 -1.401367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7598600 0.6716021 0.5338361 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.8882254101 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.54D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000088 -0.000098 0.000273 Ang= -0.03 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) = -650.978374347 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0035 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 0.000008591 0.000029129 -0.000066306 2 8 0.000013498 -0.000008798 0.000072307 3 6 0.000033274 -0.000111780 0.000044947 4 6 -0.000109078 0.000011327 0.000001960 5 6 0.000128216 -0.000000166 0.000063585 6 6 0.000044215 -0.000101959 0.000038672 7 6 -0.000122127 0.000217200 -0.000031546 8 6 0.000045696 0.000126510 -0.000149273 9 9 -0.000125355 -0.000065684 0.000103209 10 7 0.000181566 -0.000119478 0.000106387 11 8 -0.000114290 -0.000000322 -0.000084751 12 8 -0.000003371 0.000035740 -0.000046827 13 1 0.000026588 -0.000032923 -0.000040591 14 1 0.000005717 0.000060287 0.000000184 15 1 -0.000018493 -0.000077737 -0.000034407 16 1 0.000015742 0.000056559 -0.000000586 17 1 -0.000008985 -0.000003846 0.000000951 18 1 0.000000406 -0.000003462 0.000010847 19 1 -0.000001812 -0.000010595 0.000011236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217200 RMS 0.000073485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157290 RMS 0.000042772 Search for a local minimum. Step number 14 out of a maximum of 99 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 7 6 8 9 10 11 12 13 14 DE= -3.28D-06 DEPred=-2.43D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 6.0000D-01 6.9413D-02 Trust test= 1.35D+00 RLast= 2.31D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 0 -1 1 -1 0 0 1 0 Eigenvalues --- 0.00231 0.00319 0.01206 0.01543 0.01609 Eigenvalues --- 0.01829 0.02100 0.02231 0.02499 0.02610 Eigenvalues --- 0.02985 0.03179 0.04733 0.07063 0.07573 Eigenvalues --- 0.10283 0.10891 0.10917 0.15870 0.15969 Eigenvalues --- 0.16005 0.16034 0.16061 0.16217 0.17656 Eigenvalues --- 0.20884 0.22336 0.23864 0.24461 0.24962 Eigenvalues --- 0.25005 0.25216 0.26199 0.29638 0.30994 Eigenvalues --- 0.31789 0.31975 0.32001 0.32149 0.33023 Eigenvalues --- 0.33235 0.33414 0.33895 0.43886 0.50813 Eigenvalues --- 0.51091 0.54316 0.54465 0.56721 0.93038 Eigenvalues --- 0.94228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-3.14481353D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22220 -1.52624 0.21952 0.08358 -0.04470 RFO-DIIS coefs: 0.04563 Iteration 1 RMS(Cart)= 0.00402939 RMS(Int)= 0.00001020 Iteration 2 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73093 0.00004 -0.00014 0.00013 -0.00001 2.73092 R2 2.05054 0.00001 0.00002 -0.00001 0.00001 2.05055 R3 2.06247 -0.00001 0.00003 -0.00003 -0.00001 2.06247 R4 2.06214 0.00000 0.00003 -0.00002 0.00001 2.06215 R5 2.50422 -0.00003 -0.00021 0.00011 -0.00010 2.50412 R6 2.65637 -0.00000 -0.00017 0.00011 -0.00006 2.65630 R7 2.62783 -0.00009 -0.00006 -0.00013 -0.00019 2.62765 R8 2.67963 0.00009 0.00068 -0.00018 0.00050 2.68013 R9 2.04728 0.00000 0.00001 -0.00001 -0.00000 2.04728 R10 2.55998 -0.00002 -0.00036 0.00021 -0.00015 2.55983 R11 2.04509 0.00000 0.00003 -0.00003 0.00000 2.04509 R12 2.78364 0.00003 0.00018 -0.00018 -0.00000 2.78364 R13 2.04566 0.00000 0.00001 -0.00002 -0.00001 2.04565 R14 2.76985 -0.00000 0.00001 -0.00055 -0.00054 2.76931 R15 3.10104 0.00005 0.00372 0.00081 0.00452 3.10556 R16 2.07569 -0.00005 -0.00069 0.00002 -0.00068 2.07501 R17 2.45358 0.00016 0.00056 -0.00006 0.00050 2.45408 R18 2.26712 -0.00014 -0.00027 -0.00023 -0.00051 2.26661 R19 2.26663 -0.00001 0.00006 -0.00028 -0.00022 2.26641 A1 1.83049 0.00000 0.00006 -0.00002 0.00004 1.83053 A2 1.92718 -0.00001 -0.00002 -0.00004 -0.00007 1.92711 A3 1.92694 -0.00002 0.00010 -0.00006 0.00005 1.92699 A4 1.91775 0.00001 0.00004 0.00003 0.00007 1.91782 A5 1.91725 0.00000 -0.00008 0.00001 -0.00007 1.91718 A6 1.94120 0.00001 -0.00009 0.00008 -0.00001 1.94119 A7 2.09191 -0.00002 -0.00012 0.00003 -0.00010 2.09181 A8 2.21548 0.00001 0.00032 -0.00017 0.00014 2.21562 A9 2.04249 -0.00002 0.00005 0.00004 0.00009 2.04258 A10 2.02520 0.00001 -0.00037 0.00014 -0.00023 2.02497 A11 2.15834 0.00004 -0.00012 0.00014 0.00002 2.15836 A12 2.06610 -0.00001 0.00033 -0.00010 0.00023 2.06633 A13 2.05872 -0.00004 -0.00021 -0.00004 -0.00025 2.05847 A14 2.10787 -0.00004 0.00027 -0.00030 -0.00002 2.10785 A15 2.07052 -0.00001 -0.00029 0.00001 -0.00028 2.07024 A16 2.10459 0.00006 0.00005 0.00027 0.00032 2.10491 A17 2.08962 -0.00005 -0.00004 -0.00009 -0.00013 2.08948 A18 2.14221 0.00002 -0.00016 0.00001 -0.00015 2.14206 A19 2.05123 0.00003 0.00019 0.00009 0.00027 2.05150 A20 2.03387 0.00009 -0.00035 0.00048 0.00013 2.03399 A21 1.87327 -0.00010 -0.00195 -0.00058 -0.00253 1.87074 A22 1.93866 -0.00001 0.00293 -0.00009 0.00283 1.94150 A23 1.94933 -0.00004 -0.00205 -0.00017 -0.00223 1.94710 A24 1.90223 -0.00001 0.00184 0.00034 0.00218 1.90440 A25 1.74487 0.00006 -0.00047 -0.00010 -0.00056 1.74431 A26 2.15111 -0.00005 0.00067 -0.00037 0.00031 2.15142 A27 2.09280 0.00007 -0.00033 0.00044 0.00010 2.09290 A28 2.03905 -0.00002 -0.00030 -0.00005 -0.00035 2.03869 A29 1.97281 0.00005 -0.00024 -0.00012 -0.00036 1.97245 A30 2.03057 -0.00009 0.00005 -0.00043 -0.00038 2.03019 A31 2.27980 0.00004 0.00019 0.00055 0.00074 2.28054 D1 -3.13736 -0.00000 -0.00006 0.00060 0.00054 -3.13683 D2 -1.07236 0.00001 0.00001 0.00059 0.00060 -1.07176 D3 1.08153 0.00000 -0.00005 0.00062 0.00057 1.08210 D4 0.00289 0.00000 -0.00239 0.00028 -0.00211 0.00078 D5 3.13902 -0.00001 -0.00387 0.00164 -0.00223 3.13679 D6 3.12963 0.00002 0.00117 0.00057 0.00174 3.13138 D7 -0.01959 0.00001 0.00183 0.00007 0.00190 -0.01769 D8 -0.00654 0.00003 0.00264 -0.00078 0.00186 -0.00469 D9 3.12742 0.00002 0.00329 -0.00128 0.00201 3.12943 D10 -3.13279 0.00001 -0.00198 -0.00024 -0.00222 -3.13501 D11 -0.01501 0.00005 0.00003 0.00095 0.00098 -0.01403 D12 0.00394 0.00000 -0.00329 0.00097 -0.00232 0.00162 D13 3.12172 0.00004 -0.00129 0.00216 0.00088 3.12260 D14 0.02037 -0.00004 -0.00194 0.00006 -0.00188 0.01849 D15 3.14068 -0.00005 -0.00060 -0.00068 -0.00128 3.13940 D16 -3.11362 -0.00003 -0.00260 0.00056 -0.00204 -3.11566 D17 0.00669 -0.00004 -0.00125 -0.00018 -0.00143 0.00526 D18 -0.02989 0.00001 0.00170 0.00048 0.00218 -0.02770 D19 3.09379 0.00001 0.00061 0.00082 0.00143 3.09522 D20 3.13340 0.00002 0.00033 0.00124 0.00157 3.13497 D21 -0.02611 0.00003 -0.00075 0.00157 0.00082 -0.02529 D22 0.02635 0.00002 -0.00225 -0.00027 -0.00252 0.02383 D23 2.22636 -0.00004 -0.00693 -0.00062 -0.00755 2.21881 D24 -2.16588 -0.00002 -0.00712 -0.00107 -0.00820 -2.17408 D25 -3.09825 0.00002 -0.00122 -0.00059 -0.00180 -3.10005 D26 -0.89824 -0.00005 -0.00589 -0.00094 -0.00683 -0.90507 D27 0.99271 -0.00003 -0.00609 -0.00139 -0.00748 0.98522 D28 -0.01353 -0.00003 0.00316 -0.00049 0.00267 -0.01085 D29 -3.13199 -0.00007 0.00121 -0.00165 -0.00044 -3.13243 D30 -2.17496 0.00007 0.00793 0.00006 0.00799 -2.16697 D31 0.98976 0.00003 0.00598 -0.00110 0.00488 0.99464 D32 2.19691 0.00002 0.00852 0.00008 0.00860 2.20551 D33 -0.92156 -0.00002 0.00657 -0.00108 0.00549 -0.91607 D34 1.06588 0.00000 0.00777 -0.00008 0.00768 1.07357 D35 -2.07188 -0.00000 0.00705 0.00056 0.00761 -2.06427 D36 -2.96791 0.00002 0.00434 -0.00002 0.00433 -2.96358 D37 0.17751 0.00001 0.00363 0.00062 0.00426 0.18177 D38 -0.95760 0.00002 0.00542 0.00026 0.00567 -0.95193 D39 2.18782 0.00001 0.00470 0.00090 0.00560 2.19342 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.023253 0.001800 NO RMS Displacement 0.004035 0.001200 NO Predicted change in Energy=-1.531926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015821 0.128965 0.004079 2 8 0 -0.000377 0.078184 1.448245 3 6 0 1.155364 0.020214 2.093890 4 6 0 2.440759 0.001435 1.525319 5 6 0 3.636412 -0.049774 2.286410 6 6 0 3.594934 -0.105602 3.639226 7 6 0 2.295117 -0.077939 4.331722 8 6 0 1.101997 -0.020576 3.482757 9 9 0 -0.046411 0.014634 4.088064 10 7 0 2.255609 -1.373360 5.342199 11 8 0 3.114905 -1.342131 6.178435 12 8 0 1.397608 -2.184869 5.133187 13 1 0 2.253109 0.736973 5.066479 14 1 0 4.485431 -0.187801 4.249215 15 1 0 4.583681 -0.062970 1.763246 16 1 0 2.526750 0.020296 0.445530 17 1 0 -1.066790 0.175496 -0.261910 18 1 0 0.496912 1.024673 -0.350873 19 1 0 0.432322 -0.774258 -0.413251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445141 0.000000 3 C 2.398084 1.325125 0.000000 4 C 2.892269 2.443558 1.405655 0.000000 5 C 4.310428 3.734318 2.489490 1.418262 0.000000 6 C 5.129022 4.214314 2.890570 2.410846 1.354602 7 C 4.910370 3.688916 2.513277 2.811300 2.446051 8 C 3.656921 2.316078 1.390490 2.371567 2.802741 9 F 4.085699 2.640985 2.328309 3.571254 4.100401 10 N 5.992654 4.728566 3.701905 4.061147 3.605044 11 O 7.077304 5.839261 4.730676 4.889901 4.134007 12 O 5.801668 4.544730 3.762765 4.345665 4.204166 13 H 5.580825 4.313215 3.248858 3.621608 3.203323 14 H 6.195384 5.295154 3.972159 3.411173 2.143009 15 H 4.928176 4.597036 3.445229 2.157051 1.082217 16 H 2.582896 2.719404 2.144245 1.083371 2.150605 17 H 1.085104 2.017755 3.242202 3.940480 5.353951 18 H 1.091411 2.092836 2.723851 2.888885 4.238651 19 H 1.091242 2.092619 2.727587 2.897167 4.251969 6 7 8 9 10 6 C 0.000000 7 C 1.473038 0.000000 8 C 2.499290 1.465458 0.000000 9 F 3.670873 2.355990 1.298644 0.000000 10 N 2.510203 1.643393 2.572620 2.966257 0.000000 11 O 2.864788 2.383397 3.614552 4.025466 1.199439 12 O 3.373946 2.426319 2.737786 2.831128 1.199333 13 H 2.132482 1.098051 2.099313 2.601319 2.128270 14 H 1.082510 2.194619 3.473190 4.539223 2.751776 15 H 2.121023 3.440177 3.883380 5.181559 4.466089 16 H 3.369950 3.894328 3.355046 4.459735 5.098349 17 H 6.085191 5.698078 4.331813 4.470942 6.696516 18 H 5.176500 5.135756 4.019377 4.584707 6.422978 19 H 5.183801 5.144865 4.024348 4.594929 6.067002 11 12 13 14 15 11 O 0.000000 12 O 2.179876 0.000000 13 H 2.510341 3.045241 0.000000 14 H 2.633004 3.782108 2.550762 0.000000 15 H 4.825707 5.100002 4.121022 2.491040 0.000000 16 H 5.921852 5.302060 4.684194 4.283428 2.444233 17 H 7.827375 6.383702 6.303072 7.163057 6.007158 18 H 7.422096 6.417735 5.702167 6.207994 4.728017 19 H 7.139262 5.803842 5.968797 6.205660 4.740976 16 17 18 19 16 H 0.000000 17 H 3.665799 0.000000 18 H 2.400682 1.781622 0.000000 19 H 2.399052 1.781088 1.801170 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.691041 -0.291280 -0.394814 2 8 0 -2.399959 -0.809353 -0.003484 3 6 0 -1.359521 0.006981 0.080438 4 6 0 -1.347304 1.389154 -0.175132 5 6 0 -0.191203 2.201330 -0.051573 6 6 0 0.998264 1.663354 0.309949 7 6 0 1.087149 0.224460 0.612481 8 6 0 -0.146941 -0.552503 0.467850 9 9 0 -0.076970 -1.819649 0.743394 10 7 0 2.300165 -0.391534 -0.309410 11 8 0 3.367950 0.098432 -0.067700 12 8 0 1.989298 -1.236261 -1.102000 13 1 0 1.504410 0.053508 1.613672 14 1 0 1.908819 2.245343 0.373228 15 1 0 -0.274087 3.257808 -0.271066 16 1 0 -2.269090 1.862832 -0.490780 17 1 0 -4.352767 -1.151119 -0.379082 18 1 0 -4.035257 0.455192 0.323149 19 1 0 -3.645185 0.122510 -1.403518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7580829 0.6720178 0.5346581 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.9386151013 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.54D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000362 -0.000181 0.000377 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -650.978376427 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0035 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 0.000002825 0.000016079 -0.000071304 2 8 -0.000005094 0.000029247 0.000026488 3 6 0.000025735 -0.000081047 0.000066926 4 6 0.000067469 0.000016188 0.000056220 5 6 -0.000007795 0.000047740 -0.000098922 6 6 -0.000004136 -0.000062237 0.000107714 7 6 -0.000094303 -0.000005562 -0.000055748 8 6 -0.000055463 0.000051513 -0.000030566 9 9 -0.000001745 -0.000021598 0.000026658 10 7 0.000082895 -0.000027512 0.000058375 11 8 -0.000059541 -0.000016062 -0.000053307 12 8 0.000036348 0.000043471 -0.000025736 13 1 0.000034631 0.000016673 -0.000017849 14 1 0.000004531 0.000041882 0.000005482 15 1 -0.000010831 -0.000042890 -0.000015205 16 1 -0.000004933 0.000003200 -0.000003272 17 1 -0.000006027 0.000002662 0.000002859 18 1 -0.000004416 -0.000002954 0.000004558 19 1 -0.000000149 -0.000008796 0.000016633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107714 RMS 0.000042293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080499 RMS 0.000025840 Search for a local minimum. Step number 15 out of a maximum of 99 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 7 6 8 9 10 11 12 13 14 15 DE= -2.08D-06 DEPred=-1.53D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 6.0000D-01 8.2645D-02 Trust test= 1.36D+00 RLast= 2.75D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 -1 0 0 1 0 Eigenvalues --- 0.00200 0.00298 0.01168 0.01540 0.01606 Eigenvalues --- 0.01940 0.02064 0.02238 0.02489 0.02596 Eigenvalues --- 0.02911 0.03228 0.04642 0.07079 0.07808 Eigenvalues --- 0.10284 0.10707 0.10905 0.15833 0.15985 Eigenvalues --- 0.16011 0.16037 0.16081 0.16194 0.17742 Eigenvalues --- 0.20509 0.22303 0.23925 0.24625 0.24994 Eigenvalues --- 0.25041 0.25160 0.26122 0.29296 0.31168 Eigenvalues --- 0.31781 0.31948 0.32004 0.32094 0.32923 Eigenvalues --- 0.33229 0.33406 0.33837 0.43765 0.50917 Eigenvalues --- 0.51303 0.54252 0.54390 0.58686 0.93647 Eigenvalues --- 0.94650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-5.67505713D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40500 -0.35170 -0.27277 0.19576 0.09018 RFO-DIIS coefs: -0.09583 0.02936 Iteration 1 RMS(Cart)= 0.00169341 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73092 0.00005 0.00003 0.00009 0.00012 2.73104 R2 2.05055 0.00000 0.00001 -0.00000 0.00001 2.05056 R3 2.06247 -0.00001 -0.00001 -0.00001 -0.00002 2.06245 R4 2.06215 0.00000 0.00001 -0.00001 -0.00000 2.06215 R5 2.50412 0.00002 -0.00006 0.00009 0.00003 2.50416 R6 2.65630 0.00003 -0.00003 0.00007 0.00005 2.65635 R7 2.62765 -0.00004 -0.00025 0.00019 -0.00006 2.62759 R8 2.68013 -0.00006 0.00018 -0.00017 0.00001 2.68014 R9 2.04728 0.00000 0.00000 0.00001 0.00001 2.04728 R10 2.55983 0.00005 -0.00006 0.00012 0.00006 2.55989 R11 2.04509 -0.00000 0.00000 -0.00001 -0.00001 2.04509 R12 2.78364 -0.00001 0.00011 -0.00012 -0.00000 2.78364 R13 2.04565 0.00000 -0.00002 0.00003 0.00001 2.04566 R14 2.76931 -0.00001 0.00003 -0.00018 -0.00015 2.76917 R15 3.10556 -0.00001 0.00087 -0.00007 0.00080 3.10636 R16 2.07501 -0.00000 -0.00018 0.00003 -0.00015 2.07486 R17 2.45408 0.00001 0.00026 -0.00015 0.00011 2.45420 R18 2.26661 -0.00008 -0.00014 -0.00003 -0.00017 2.26644 R19 2.26641 -0.00005 -0.00001 -0.00004 -0.00005 2.26637 A1 1.83053 -0.00000 -0.00001 -0.00001 -0.00002 1.83051 A2 1.92711 0.00000 -0.00002 0.00003 0.00001 1.92712 A3 1.92699 -0.00003 -0.00004 -0.00008 -0.00013 1.92686 A4 1.91782 0.00000 0.00004 -0.00002 0.00002 1.91784 A5 1.91718 0.00001 -0.00000 0.00003 0.00003 1.91721 A6 1.94119 0.00001 0.00003 0.00005 0.00007 1.94126 A7 2.09181 0.00001 -0.00005 0.00007 0.00002 2.09183 A8 2.21562 -0.00003 0.00005 -0.00011 -0.00006 2.21556 A9 2.04258 0.00001 -0.00001 0.00011 0.00010 2.04267 A10 2.02497 0.00002 -0.00004 0.00000 -0.00004 2.02493 A11 2.15836 0.00003 0.00008 0.00006 0.00014 2.15850 A12 2.06633 -0.00002 0.00004 -0.00011 -0.00007 2.06626 A13 2.05847 -0.00001 -0.00012 0.00005 -0.00007 2.05840 A14 2.10785 -0.00004 -0.00005 -0.00008 -0.00013 2.10771 A15 2.07024 0.00000 -0.00012 0.00004 -0.00008 2.07016 A16 2.10491 0.00003 0.00017 0.00004 0.00021 2.10513 A17 2.08948 -0.00002 -0.00007 0.00001 -0.00006 2.08942 A18 2.14206 0.00001 -0.00000 0.00002 0.00002 2.14208 A19 2.05150 0.00001 0.00007 -0.00002 0.00004 2.05154 A20 2.03399 0.00006 0.00005 0.00014 0.00019 2.03419 A21 1.87074 -0.00007 -0.00084 -0.00021 -0.00105 1.86970 A22 1.94150 -0.00002 0.00071 -0.00031 0.00040 1.94190 A23 1.94710 0.00001 -0.00064 0.00011 -0.00053 1.94658 A24 1.90440 -0.00001 0.00060 0.00001 0.00062 1.90502 A25 1.74431 0.00004 0.00009 0.00025 0.00035 1.74466 A26 2.15142 -0.00005 0.00005 -0.00014 -0.00009 2.15133 A27 2.09290 0.00006 0.00007 0.00015 0.00022 2.09312 A28 2.03869 -0.00000 -0.00010 -0.00002 -0.00012 2.03858 A29 1.97245 0.00005 0.00004 0.00005 0.00009 1.97254 A30 2.03019 -0.00006 -0.00009 -0.00018 -0.00027 2.02993 A31 2.28054 0.00001 0.00004 0.00013 0.00017 2.28071 D1 -3.13683 -0.00000 0.00008 0.00013 0.00021 -3.13662 D2 -1.07176 0.00000 0.00012 0.00012 0.00023 -1.07153 D3 1.08210 0.00000 0.00011 0.00014 0.00025 1.08235 D4 0.00078 0.00002 -0.00034 0.00064 0.00030 0.00108 D5 3.13679 0.00000 -0.00088 0.00054 -0.00034 3.13645 D6 3.13138 -0.00001 0.00021 -0.00055 -0.00034 3.13104 D7 -0.01769 -0.00001 0.00039 -0.00056 -0.00017 -0.01787 D8 -0.00469 0.00000 0.00075 -0.00045 0.00030 -0.00439 D9 3.12943 -0.00000 0.00092 -0.00046 0.00046 3.12989 D10 -3.13501 0.00001 -0.00040 0.00044 0.00004 -3.13497 D11 -0.01403 0.00003 0.00120 -0.00006 0.00113 -0.01290 D12 0.00162 0.00000 -0.00088 0.00035 -0.00053 0.00109 D13 3.12260 0.00001 0.00072 -0.00016 0.00056 3.12316 D14 0.01849 -0.00001 -0.00075 0.00025 -0.00049 0.01799 D15 3.13940 -0.00002 -0.00064 0.00005 -0.00058 3.13882 D16 -3.11566 -0.00000 -0.00092 0.00027 -0.00065 -3.11632 D17 0.00526 -0.00002 -0.00081 0.00007 -0.00074 0.00451 D18 -0.02770 0.00000 0.00081 0.00006 0.00086 -0.02684 D19 3.09522 0.00001 0.00061 0.00046 0.00107 3.09629 D20 3.13497 0.00002 0.00070 0.00026 0.00096 3.13593 D21 -0.02529 0.00003 0.00050 0.00066 0.00116 -0.02412 D22 0.02383 0.00000 -0.00090 -0.00013 -0.00103 0.02280 D23 2.21881 -0.00000 -0.00242 -0.00005 -0.00247 2.21634 D24 -2.17408 -0.00001 -0.00242 0.00000 -0.00242 -2.17650 D25 -3.10005 -0.00001 -0.00071 -0.00052 -0.00123 -3.10128 D26 -0.90507 -0.00001 -0.00223 -0.00043 -0.00266 -0.90773 D27 0.98522 -0.00001 -0.00223 -0.00038 -0.00261 0.98261 D28 -0.01085 -0.00001 0.00096 -0.00008 0.00089 -0.00997 D29 -3.13243 -0.00002 -0.00059 0.00041 -0.00017 -3.13260 D30 -2.16697 0.00004 0.00263 -0.00001 0.00262 -2.16435 D31 0.99464 0.00003 0.00107 0.00049 0.00156 0.99620 D32 2.20551 -0.00000 0.00252 -0.00037 0.00214 2.20765 D33 -0.91607 -0.00002 0.00096 0.00012 0.00108 -0.91498 D34 1.07357 -0.00002 0.00399 -0.00006 0.00393 1.07750 D35 -2.06427 -0.00001 0.00428 -0.00008 0.00419 -2.06008 D36 -2.96358 0.00000 0.00297 0.00005 0.00302 -2.96056 D37 0.18177 0.00002 0.00325 0.00003 0.00328 0.18505 D38 -0.95193 0.00001 0.00346 0.00024 0.00371 -0.94822 D39 2.19342 0.00003 0.00375 0.00022 0.00396 2.19738 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.010062 0.001800 NO RMS Displacement 0.001694 0.001200 NO Predicted change in Energy=-2.765212D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015859 0.128712 0.004305 2 8 0 -0.000478 0.078735 1.448562 3 6 0 1.155217 0.020414 2.094295 4 6 0 2.440622 0.000858 1.525712 5 6 0 3.636380 -0.050287 2.286650 6 6 0 3.594926 -0.104708 3.639556 7 6 0 2.295065 -0.076650 4.331953 8 6 0 1.101919 -0.019140 3.483169 9 9 0 -0.046398 0.016204 4.088771 10 7 0 2.255852 -1.373955 5.340708 11 8 0 3.112781 -1.342086 6.179217 12 8 0 1.400337 -2.187056 5.127862 13 1 0 2.253295 0.737327 5.067639 14 1 0 4.485452 -0.185846 4.249656 15 1 0 4.583501 -0.064664 1.763256 16 1 0 2.526533 0.019189 0.445903 17 1 0 -1.066794 0.175961 -0.261705 18 1 0 0.497632 1.023769 -0.351159 19 1 0 0.431529 -0.775182 -0.412381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445203 0.000000 3 C 2.398167 1.325142 0.000000 4 C 2.892287 2.443560 1.405680 0.000000 5 C 4.310452 3.734404 2.489613 1.418267 0.000000 6 C 5.129064 4.214384 2.890617 2.410788 1.354634 7 C 4.910303 3.688849 2.513123 2.811082 2.446034 8 C 3.657018 2.316135 1.390459 2.371532 2.802878 9 F 4.086129 2.641348 2.328482 3.571383 4.100599 10 N 5.991316 4.727592 3.700656 4.059365 3.603501 11 O 7.076805 5.838682 4.730228 4.889827 4.134607 12 O 5.798209 4.542393 3.759725 4.341042 4.199780 13 H 5.581829 4.314041 3.249695 3.622531 3.204241 14 H 6.195462 5.295252 3.972227 3.411167 2.143056 15 H 4.928023 4.597005 3.445280 2.157001 1.082213 16 H 2.582782 2.719312 2.144227 1.083376 2.150567 17 H 1.085108 2.017796 3.242263 3.940494 5.353985 18 H 1.091400 2.092892 2.723855 2.888632 4.238322 19 H 1.091242 2.092585 2.727658 2.897394 4.252213 6 7 8 9 10 6 C 0.000000 7 C 1.473037 0.000000 8 C 2.499372 1.465381 0.000000 9 F 3.670919 2.355888 1.298704 0.000000 10 N 2.509587 1.643814 2.572457 2.966520 0.000000 11 O 2.865912 2.383773 3.614198 4.024342 1.199350 12 O 3.371565 2.426484 2.737504 2.833215 1.199309 13 H 2.132702 1.097970 2.099632 2.601305 2.128870 14 H 1.082516 2.194650 3.473267 4.539203 2.751929 15 H 2.121175 3.440245 3.883502 5.181749 4.464342 16 H 3.369901 3.894117 3.354993 4.459873 5.096394 17 H 6.085249 5.698036 4.331912 4.471395 6.695465 18 H 5.176146 5.135487 4.019315 4.585208 6.421663 19 H 5.184092 5.144844 4.024466 4.595113 6.065040 11 12 13 14 15 11 O 0.000000 12 O 2.179860 0.000000 13 H 2.509638 3.046831 0.000000 14 H 2.635208 3.780743 2.550268 0.000000 15 H 4.826545 5.094865 4.122135 2.491281 0.000000 16 H 5.921795 5.296846 4.685171 4.283449 2.444088 17 H 7.826800 6.381068 6.303970 7.163150 6.007013 18 H 7.421731 6.414354 5.703312 6.207525 4.727553 19 H 7.138603 5.798816 5.969684 6.206141 4.741002 16 17 18 19 16 H 0.000000 17 H 3.665691 0.000000 18 H 2.400193 1.781632 0.000000 19 H 2.399316 1.781109 1.801206 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.690613 -0.290449 -0.395330 2 8 0 -2.399852 -0.808947 -0.003276 3 6 0 -1.359045 0.006946 0.080643 4 6 0 -1.346238 1.389075 -0.175267 5 6 0 -0.190032 2.201062 -0.051391 6 6 0 0.998986 1.662875 0.311413 7 6 0 1.087251 0.223931 0.613879 8 6 0 -0.146931 -0.552719 0.469142 9 9 0 -0.077064 -1.819964 0.744534 10 7 0 2.299249 -0.391542 -0.310448 11 8 0 3.368051 0.095171 -0.067110 12 8 0 1.986224 -1.232542 -1.106110 13 1 0 1.505560 0.052300 1.614428 14 1 0 1.909528 2.244758 0.375958 15 1 0 -0.272565 3.257380 -0.271767 16 1 0 -2.267785 1.862945 -0.491340 17 1 0 -4.352769 -1.149955 -0.379214 18 1 0 -4.034649 0.456684 0.322017 19 1 0 -3.644137 0.122586 -1.404315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7577805 0.6721013 0.5349583 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.9616938474 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.54D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000262 -0.000068 0.000145 Ang= -0.04 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) = -650.978376799 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0035 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 0.000002140 -0.000003571 -0.000034334 2 8 0.000004449 0.000013211 0.000013220 3 6 -0.000005960 -0.000000032 0.000061414 4 6 0.000074790 0.000008146 0.000040055 5 6 -0.000035261 0.000022417 -0.000078145 6 6 0.000000443 -0.000022975 0.000052442 7 6 -0.000046854 -0.000013823 -0.000030951 8 6 -0.000042468 -0.000007672 -0.000026717 9 9 0.000020963 -0.000003140 -0.000001059 10 7 0.000029350 0.000011737 0.000035865 11 8 -0.000021623 -0.000014873 -0.000025980 12 8 0.000017534 0.000012316 -0.000013208 13 1 0.000015908 0.000008266 -0.000003263 14 1 0.000001320 0.000012799 0.000000365 15 1 -0.000001797 -0.000010560 -0.000001996 16 1 -0.000007210 -0.000012866 -0.000001990 17 1 -0.000002692 0.000002491 0.000003962 18 1 -0.000002698 0.000000442 0.000003251 19 1 -0.000000335 -0.000002313 0.000007071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078145 RMS 0.000024907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063860 RMS 0.000013840 Search for a local minimum. Step number 16 out of a maximum of 99 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 7 6 8 9 10 11 12 13 14 15 16 DE= -3.72D-07 DEPred=-2.77D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.18D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 1 -1 0 0 1 0 Eigenvalues --- 0.00185 0.00307 0.01076 0.01541 0.01605 Eigenvalues --- 0.01939 0.02078 0.02270 0.02523 0.02602 Eigenvalues --- 0.02816 0.03321 0.04602 0.07032 0.07816 Eigenvalues --- 0.10284 0.10850 0.10909 0.15721 0.15985 Eigenvalues --- 0.16000 0.16043 0.16064 0.16206 0.17302 Eigenvalues --- 0.19518 0.21952 0.23923 0.24409 0.24968 Eigenvalues --- 0.24999 0.25048 0.25387 0.28429 0.30998 Eigenvalues --- 0.31773 0.31980 0.32008 0.32067 0.32879 Eigenvalues --- 0.33218 0.33404 0.33833 0.43564 0.50822 Eigenvalues --- 0.51324 0.54226 0.54443 0.58943 0.93202 Eigenvalues --- 0.93890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.24042113D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.57074 -0.49205 -0.40428 0.44102 -0.05536 RFO-DIIS coefs: -0.07055 0.01050 0.00000 Iteration 1 RMS(Cart)= 0.00067575 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73104 0.00002 0.00009 -0.00001 0.00009 2.73113 R2 2.05056 0.00000 -0.00000 0.00001 0.00001 2.05056 R3 2.06245 -0.00000 -0.00002 0.00001 -0.00001 2.06244 R4 2.06215 -0.00000 -0.00001 0.00001 -0.00000 2.06214 R5 2.50416 0.00000 0.00006 -0.00004 0.00001 2.50417 R6 2.65635 0.00002 0.00006 0.00001 0.00007 2.65642 R7 2.62759 -0.00004 -0.00002 -0.00016 -0.00017 2.62741 R8 2.68014 -0.00006 -0.00011 -0.00006 -0.00016 2.67997 R9 2.04728 0.00000 0.00000 0.00001 0.00001 2.04729 R10 2.55989 0.00003 0.00010 -0.00001 0.00009 2.55998 R11 2.04509 -0.00000 -0.00001 0.00001 -0.00000 2.04508 R12 2.78364 -0.00000 -0.00004 0.00006 0.00001 2.78365 R13 2.04566 0.00000 0.00001 -0.00000 0.00000 2.04566 R14 2.76917 -0.00001 -0.00015 0.00013 -0.00002 2.76915 R15 3.10636 -0.00001 0.00005 -0.00012 -0.00006 3.10630 R16 2.07486 0.00000 0.00000 0.00000 0.00000 2.07487 R17 2.45420 -0.00002 -0.00006 0.00003 -0.00002 2.45417 R18 2.26644 -0.00003 -0.00007 0.00002 -0.00006 2.26639 R19 2.26637 -0.00002 -0.00006 0.00006 -0.00000 2.26636 A1 1.83051 -0.00000 -0.00003 -0.00003 -0.00005 1.83045 A2 1.92712 -0.00000 0.00001 -0.00001 -0.00000 1.92712 A3 1.92686 -0.00001 -0.00007 -0.00001 -0.00008 1.92678 A4 1.91784 0.00000 0.00001 -0.00000 0.00001 1.91785 A5 1.91721 0.00001 0.00003 0.00003 0.00006 1.91727 A6 1.94126 0.00001 0.00006 0.00002 0.00007 1.94133 A7 2.09183 0.00000 0.00003 -0.00000 0.00003 2.09186 A8 2.21556 -0.00002 -0.00009 -0.00000 -0.00009 2.21547 A9 2.04267 0.00000 0.00005 -0.00001 0.00004 2.04272 A10 2.02493 0.00001 0.00004 0.00002 0.00005 2.02498 A11 2.15850 0.00002 0.00010 0.00002 0.00012 2.15862 A12 2.06626 -0.00001 -0.00009 -0.00004 -0.00013 2.06613 A13 2.05840 -0.00000 -0.00001 0.00003 0.00001 2.05842 A14 2.10771 -0.00002 -0.00013 0.00000 -0.00013 2.10759 A15 2.07016 0.00001 0.00000 0.00004 0.00004 2.07020 A16 2.10513 0.00001 0.00012 -0.00004 0.00008 2.10521 A17 2.08942 -0.00001 -0.00003 -0.00000 -0.00003 2.08939 A18 2.14208 0.00000 0.00003 -0.00000 0.00003 2.14211 A19 2.05154 0.00000 0.00000 0.00000 0.00001 2.05155 A20 2.03419 0.00002 0.00019 -0.00005 0.00014 2.03433 A21 1.86970 -0.00003 -0.00034 -0.00002 -0.00036 1.86934 A22 1.94190 -0.00001 -0.00016 -0.00001 -0.00016 1.94173 A23 1.94658 0.00001 -0.00001 -0.00001 -0.00002 1.94656 A24 1.90502 -0.00000 0.00011 0.00003 0.00014 1.90516 A25 1.74466 0.00001 0.00019 0.00008 0.00027 1.74492 A26 2.15133 -0.00002 -0.00016 0.00002 -0.00015 2.15118 A27 2.09312 0.00002 0.00019 -0.00003 0.00016 2.09328 A28 2.03858 0.00000 -0.00002 0.00002 -0.00001 2.03857 A29 1.97254 0.00002 0.00004 0.00013 0.00018 1.97271 A30 2.02993 -0.00003 -0.00018 0.00001 -0.00016 2.02976 A31 2.28071 0.00000 0.00013 -0.00015 -0.00002 2.28070 D1 -3.13662 0.00000 0.00018 -0.00010 0.00008 -3.13654 D2 -1.07153 -0.00000 0.00017 -0.00012 0.00005 -1.07148 D3 1.08235 0.00000 0.00020 -0.00011 0.00008 1.08243 D4 0.00108 0.00001 0.00045 0.00008 0.00053 0.00161 D5 3.13645 0.00001 0.00056 0.00020 0.00076 3.13721 D6 3.13104 -0.00000 -0.00020 -0.00007 -0.00027 3.13077 D7 -0.01787 -0.00001 -0.00027 -0.00007 -0.00034 -0.01821 D8 -0.00439 -0.00001 -0.00031 -0.00019 -0.00050 -0.00488 D9 3.12989 -0.00001 -0.00037 -0.00019 -0.00057 3.12932 D10 -3.13497 0.00000 0.00022 0.00004 0.00026 -3.13471 D11 -0.01290 0.00000 0.00043 -0.00002 0.00040 -0.01250 D12 0.00109 0.00001 0.00032 0.00014 0.00046 0.00155 D13 3.12316 0.00001 0.00052 0.00008 0.00060 3.12376 D14 0.01799 0.00000 0.00002 0.00010 0.00012 0.01811 D15 3.13882 -0.00000 -0.00028 0.00020 -0.00008 3.13874 D16 -3.11632 0.00001 0.00008 0.00010 0.00019 -3.11613 D17 0.00451 0.00000 -0.00021 0.00020 -0.00001 0.00450 D18 -0.02684 0.00000 0.00026 0.00004 0.00031 -0.02654 D19 3.09629 0.00000 0.00051 -0.00007 0.00044 3.09673 D20 3.13593 0.00001 0.00057 -0.00006 0.00051 3.13644 D21 -0.02412 0.00001 0.00081 -0.00017 0.00064 -0.02348 D22 0.02280 -0.00000 -0.00024 -0.00008 -0.00032 0.02248 D23 2.21634 0.00000 -0.00038 -0.00015 -0.00054 2.21581 D24 -2.17650 -0.00000 -0.00041 -0.00007 -0.00048 -2.17698 D25 -3.10128 -0.00000 -0.00047 0.00002 -0.00045 -3.10172 D26 -0.90773 -0.00000 -0.00062 -0.00005 -0.00067 -0.90840 D27 0.98261 -0.00001 -0.00064 0.00003 -0.00061 0.98200 D28 -0.00997 -0.00000 -0.00006 -0.00002 -0.00008 -0.01005 D29 -3.13260 -0.00000 -0.00026 0.00005 -0.00022 -3.13282 D30 -2.16435 0.00001 0.00026 0.00006 0.00032 -2.16403 D31 0.99620 0.00001 0.00006 0.00012 0.00018 0.99638 D32 2.20765 -0.00000 -0.00003 -0.00004 -0.00007 2.20759 D33 -0.91498 -0.00000 -0.00023 0.00002 -0.00021 -0.91519 D34 1.07750 -0.00001 0.00126 -0.00001 0.00126 1.07875 D35 -2.06008 -0.00000 0.00151 0.00008 0.00159 -2.05849 D36 -2.96056 -0.00001 0.00125 -0.00010 0.00115 -2.95940 D37 0.18505 0.00001 0.00150 -0.00001 0.00149 0.18654 D38 -0.94822 0.00000 0.00148 -0.00003 0.00145 -0.94678 D39 2.19738 0.00002 0.00172 0.00006 0.00178 2.19916 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003463 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-5.552762D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015791 0.128674 0.004350 2 8 0 -0.000500 0.079487 1.448682 3 6 0 1.155120 0.020827 2.094533 4 6 0 2.440555 0.000781 1.525936 5 6 0 3.636321 -0.050377 2.286701 6 6 0 3.594843 -0.104468 3.639666 7 6 0 2.294935 -0.076411 4.331989 8 6 0 1.101729 -0.018857 3.483308 9 9 0 -0.046533 0.016229 4.089000 10 7 0 2.256044 -1.374067 5.340252 11 8 0 3.112134 -1.341883 6.179562 12 8 0 1.401618 -2.187948 5.126029 13 1 0 2.253362 0.737489 5.067775 14 1 0 4.485359 -0.185212 4.249836 15 1 0 4.583392 -0.065225 1.763234 16 1 0 2.526322 0.018662 0.446104 17 1 0 -1.066701 0.176489 -0.261672 18 1 0 0.498299 1.023193 -0.351585 19 1 0 0.431006 -0.775789 -0.411730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445250 0.000000 3 C 2.398235 1.325150 0.000000 4 C 2.892268 2.443545 1.405719 0.000000 5 C 4.310349 3.734382 2.489649 1.418181 0.000000 6 C 5.128992 4.214350 2.890568 2.410667 1.354681 7 C 4.910191 3.688738 2.512935 2.810890 2.446058 8 C 3.657016 2.316092 1.390367 2.371528 2.803037 9 F 4.086313 2.641477 2.328495 3.571434 4.100748 10 N 5.990936 4.727486 3.700331 4.058726 3.602984 11 O 7.076701 5.838665 4.730153 4.889786 4.134867 12 O 5.797188 4.542035 3.758912 4.339424 4.198201 13 H 5.581933 4.314011 3.249601 3.622486 3.204322 14 H 6.195404 5.295230 3.972188 3.411078 2.143116 15 H 4.927855 4.596950 3.445317 2.156947 1.082212 16 H 2.582555 2.719135 2.144182 1.083380 2.150502 17 H 1.085111 2.017797 3.242286 3.940464 5.353885 18 H 1.091395 2.092927 2.723903 2.888386 4.237958 19 H 1.091239 2.092565 2.727690 2.897567 4.252269 6 7 8 9 10 6 C 0.000000 7 C 1.473045 0.000000 8 C 2.499479 1.465371 0.000000 9 F 3.670979 2.355865 1.298691 0.000000 10 N 2.509234 1.643781 2.572407 2.966549 0.000000 11 O 2.866230 2.383854 3.614127 4.023940 1.199320 12 O 3.370519 2.426335 2.737412 2.833896 1.199307 13 H 2.132594 1.097972 2.099727 2.601487 2.129065 14 H 1.082518 2.194663 3.473355 4.539217 2.751768 15 H 2.121265 3.440300 3.883656 5.181894 4.463706 16 H 3.369827 3.893929 3.354919 4.459852 5.095628 17 H 6.085176 5.697919 4.331873 4.471551 6.695253 18 H 5.175934 5.135455 4.019503 4.585806 6.421334 19 H 5.184047 5.144534 4.024194 4.594770 6.064157 11 12 13 14 15 11 O 0.000000 12 O 2.179821 0.000000 13 H 2.509452 3.047465 0.000000 14 H 2.635807 3.779963 2.549943 0.000000 15 H 4.826843 5.092939 4.122303 2.491425 0.000000 16 H 5.921723 5.294883 4.685195 4.283429 2.444055 17 H 7.826724 6.380477 6.304010 7.163093 6.006848 18 H 7.421699 6.413398 5.703625 6.207252 4.727061 19 H 7.138210 5.796815 5.969586 6.206187 4.741063 16 17 18 19 16 H 0.000000 17 H 3.665470 0.000000 18 H 2.399640 1.781633 0.000000 19 H 2.399454 1.781145 1.801245 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.690472 -0.290079 -0.395624 2 8 0 -2.399959 -0.808710 -0.002756 3 6 0 -1.358917 0.006911 0.081005 4 6 0 -1.345836 1.389010 -0.175267 5 6 0 -0.189706 2.200946 -0.051326 6 6 0 0.999196 1.662629 0.311838 7 6 0 1.087224 0.223635 0.614175 8 6 0 -0.146969 -0.552971 0.469382 9 9 0 -0.077069 -1.820270 0.744458 10 7 0 2.299003 -0.391463 -0.310629 11 8 0 3.368128 0.094121 -0.066605 12 8 0 1.985368 -1.231000 -1.107590 13 1 0 1.505643 0.052019 1.614683 14 1 0 1.909745 2.244450 0.376879 15 1 0 -0.272087 3.257193 -0.272092 16 1 0 -2.267279 1.862795 -0.491784 17 1 0 -4.352858 -1.149402 -0.379080 18 1 0 -4.034517 0.457662 0.321077 19 1 0 -3.643450 0.122176 -1.404900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7578131 0.6721188 0.5350485 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.9752435088 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.54D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 -0.000016 0.000045 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -650.978376873 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0035 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 -0.000002320 -0.000003490 -0.000001134 2 8 0.000001726 0.000008576 -0.000002996 3 6 -0.000013689 -0.000001145 -0.000005900 4 6 0.000026833 0.000002701 0.000002777 5 6 -0.000014725 0.000001383 -0.000016219 6 6 0.000000990 -0.000003524 0.000000861 7 6 -0.000004873 0.000006750 0.000007456 8 6 0.000004557 -0.000008999 0.000016169 9 9 0.000003791 0.000000658 0.000001089 10 7 0.000012114 0.000009690 0.000003392 11 8 0.000000909 0.000002830 -0.000001955 12 8 -0.000012376 -0.000010163 -0.000005576 13 1 0.000000188 -0.000003033 0.000000021 14 1 -0.000000284 -0.000001679 -0.000000612 15 1 0.000001366 0.000005226 0.000002407 16 1 -0.000002803 -0.000007462 -0.000000305 17 1 0.000000686 0.000000101 0.000000368 18 1 -0.000001569 0.000000200 -0.000000036 19 1 -0.000000520 0.000001380 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026833 RMS 0.000006923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016958 RMS 0.000003849 Search for a local minimum. Step number 17 out of a maximum of 99 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 7 6 8 9 10 11 12 13 14 15 16 17 DE= -7.44D-08 DEPred=-5.55D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.34D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 1 1 1 1 1 0 -1 1 -1 0 0 1 0 Eigenvalues --- 0.00178 0.00292 0.01073 0.01536 0.01609 Eigenvalues --- 0.01703 0.02090 0.02301 0.02553 0.02592 Eigenvalues --- 0.02950 0.03170 0.04579 0.07031 0.07550 Eigenvalues --- 0.10282 0.10808 0.10911 0.15625 0.15884 Eigenvalues --- 0.16002 0.16042 0.16061 0.16230 0.17252 Eigenvalues --- 0.19658 0.21793 0.23799 0.24469 0.24960 Eigenvalues --- 0.25027 0.25137 0.25281 0.28368 0.30994 Eigenvalues --- 0.31918 0.31987 0.32037 0.32088 0.33046 Eigenvalues --- 0.33223 0.33420 0.34416 0.43479 0.49902 Eigenvalues --- 0.51323 0.53672 0.54461 0.56512 0.93162 Eigenvalues --- 0.94319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.83426800D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.15399 -0.16032 0.00632 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010419 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73113 0.00000 0.00001 -0.00000 0.00001 2.73114 R2 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R3 2.06244 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R4 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R5 2.50417 0.00000 0.00000 0.00000 0.00001 2.50418 R6 2.65642 0.00001 0.00001 0.00002 0.00003 2.65645 R7 2.62741 0.00002 -0.00003 0.00007 0.00004 2.62745 R8 2.67997 -0.00001 -0.00003 -0.00001 -0.00004 2.67993 R9 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R10 2.55998 0.00001 0.00001 0.00000 0.00002 2.55999 R11 2.04508 -0.00000 -0.00000 -0.00000 -0.00000 2.04508 R12 2.78365 0.00000 0.00000 0.00000 0.00001 2.78366 R13 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R14 2.76915 -0.00001 -0.00000 -0.00002 -0.00002 2.76913 R15 3.10630 -0.00000 -0.00001 -0.00001 -0.00002 3.10627 R16 2.07487 -0.00000 0.00000 -0.00001 -0.00001 2.07486 R17 2.45417 -0.00000 -0.00000 -0.00000 -0.00001 2.45416 R18 2.26639 -0.00000 -0.00001 0.00000 -0.00001 2.26638 R19 2.26636 0.00002 -0.00000 0.00002 0.00002 2.26638 A1 1.83045 0.00000 -0.00001 0.00001 -0.00000 1.83045 A2 1.92712 0.00000 -0.00000 0.00000 0.00000 1.92713 A3 1.92678 0.00000 -0.00001 0.00001 -0.00000 1.92677 A4 1.91785 -0.00000 0.00000 -0.00001 -0.00001 1.91784 A5 1.91727 -0.00000 0.00001 -0.00001 0.00000 1.91727 A6 1.94133 -0.00000 0.00001 -0.00001 0.00000 1.94133 A7 2.09186 0.00000 0.00000 0.00002 0.00002 2.09188 A8 2.21547 -0.00000 -0.00001 -0.00000 -0.00002 2.21545 A9 2.04272 0.00001 0.00001 0.00001 0.00002 2.04274 A10 2.02498 -0.00000 0.00001 -0.00001 -0.00000 2.02498 A11 2.15862 -0.00000 0.00002 -0.00001 0.00001 2.15863 A12 2.06613 -0.00000 -0.00002 -0.00000 -0.00002 2.06610 A13 2.05842 0.00000 0.00000 0.00002 0.00002 2.05844 A14 2.10759 0.00000 -0.00002 0.00001 -0.00001 2.10758 A15 2.07020 0.00000 0.00001 0.00002 0.00002 2.07022 A16 2.10521 -0.00000 0.00001 -0.00003 -0.00002 2.10519 A17 2.08939 0.00000 -0.00000 0.00002 0.00001 2.08940 A18 2.14211 -0.00000 0.00000 -0.00001 -0.00000 2.14210 A19 2.05155 -0.00000 0.00000 -0.00001 -0.00001 2.05154 A20 2.03433 -0.00000 0.00002 -0.00002 -0.00000 2.03433 A21 1.86934 0.00000 -0.00005 0.00002 -0.00003 1.86931 A22 1.94173 0.00000 -0.00003 0.00003 0.00001 1.94174 A23 1.94656 -0.00000 0.00000 -0.00002 -0.00002 1.94655 A24 1.90516 0.00000 0.00002 0.00001 0.00002 1.90518 A25 1.74492 -0.00000 0.00004 -0.00002 0.00002 1.74494 A26 2.15118 0.00000 -0.00002 0.00002 -0.00001 2.15118 A27 2.09328 0.00000 0.00002 -0.00000 0.00002 2.09330 A28 2.03857 -0.00000 -0.00000 -0.00001 -0.00001 2.03856 A29 1.97271 -0.00000 0.00003 -0.00003 0.00000 1.97271 A30 2.02976 -0.00000 -0.00002 0.00000 -0.00002 2.02974 A31 2.28070 0.00000 -0.00000 0.00002 0.00002 2.28072 D1 -3.13654 -0.00000 0.00001 -0.00006 -0.00005 -3.13659 D2 -1.07148 -0.00000 0.00001 -0.00006 -0.00006 -1.07153 D3 1.08243 -0.00000 0.00001 -0.00006 -0.00005 1.08238 D4 0.00161 0.00000 0.00008 0.00008 0.00016 0.00177 D5 3.13721 0.00000 0.00012 0.00001 0.00013 3.13733 D6 3.13077 -0.00000 -0.00004 -0.00012 -0.00016 3.13061 D7 -0.01821 -0.00000 -0.00005 -0.00014 -0.00019 -0.01840 D8 -0.00488 -0.00000 -0.00008 -0.00005 -0.00013 -0.00501 D9 3.12932 -0.00000 -0.00009 -0.00006 -0.00015 3.12917 D10 -3.13471 0.00000 0.00004 0.00007 0.00011 -3.13460 D11 -0.01250 0.00000 0.00005 0.00005 0.00010 -0.01239 D12 0.00155 0.00000 0.00007 0.00001 0.00008 0.00163 D13 3.12376 0.00000 0.00009 -0.00002 0.00007 3.12384 D14 0.01811 0.00000 0.00002 0.00008 0.00010 0.01821 D15 3.13874 0.00000 -0.00001 0.00010 0.00009 3.13883 D16 -3.11613 0.00000 0.00003 0.00010 0.00013 -3.11600 D17 0.00450 0.00000 0.00000 0.00011 0.00012 0.00462 D18 -0.02654 -0.00000 0.00004 -0.00006 -0.00002 -0.02656 D19 3.09673 -0.00000 0.00006 -0.00008 -0.00002 3.09671 D20 3.13644 -0.00000 0.00007 -0.00008 -0.00001 3.13643 D21 -0.02348 -0.00000 0.00009 -0.00010 -0.00001 -0.02349 D22 0.02248 0.00000 -0.00004 0.00002 -0.00002 0.02246 D23 2.21581 -0.00000 -0.00007 -0.00000 -0.00007 2.21574 D24 -2.17698 -0.00000 -0.00006 -0.00000 -0.00006 -2.17704 D25 -3.10172 0.00000 -0.00006 0.00004 -0.00002 -3.10174 D26 -0.90840 -0.00000 -0.00009 0.00002 -0.00007 -0.90847 D27 0.98200 -0.00000 -0.00008 0.00002 -0.00006 0.98194 D28 -0.01005 -0.00000 -0.00002 0.00001 -0.00001 -0.01005 D29 -3.13282 0.00000 -0.00003 0.00003 -0.00000 -3.13282 D30 -2.16403 -0.00000 0.00003 0.00001 0.00005 -2.16398 D31 0.99638 0.00000 0.00002 0.00004 0.00005 0.99643 D32 2.20759 0.00000 -0.00002 0.00004 0.00002 2.20761 D33 -0.91519 0.00000 -0.00004 0.00007 0.00003 -0.91516 D34 1.07875 0.00000 0.00017 0.00003 0.00020 1.07895 D35 -2.05849 0.00000 0.00022 0.00002 0.00024 -2.05825 D36 -2.95940 -0.00000 0.00016 0.00001 0.00017 -2.95924 D37 0.18654 -0.00000 0.00021 -0.00001 0.00020 0.18674 D38 -0.94678 -0.00000 0.00020 -0.00000 0.00020 -0.94658 D39 2.19916 0.00000 0.00025 -0.00002 0.00023 2.19940 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000473 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-3.927118D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4453 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3252 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4057 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4182 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0834 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3547 -DE/DX = 0.0 ! ! R11 R(5,15) 1.0822 -DE/DX = 0.0 ! ! R12 R(6,7) 1.473 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0825 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4654 -DE/DX = 0.0 ! ! R15 R(7,10) 1.6438 -DE/DX = 0.0 ! ! R16 R(7,13) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.2987 -DE/DX = 0.0 ! ! R18 R(10,11) 1.1993 -DE/DX = 0.0 ! ! R19 R(10,12) 1.1993 -DE/DX = 0.0 ! ! A1 A(2,1,17) 104.8771 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.4159 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.3961 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.8845 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.8514 -DE/DX = 0.0 ! ! A6 A(18,1,19) 111.2301 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.8548 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.9371 -DE/DX = 0.0 ! ! A9 A(2,3,8) 117.039 -DE/DX = 0.0 ! ! A10 A(4,3,8) 116.0231 -DE/DX = 0.0 ! ! A11 A(3,4,5) 123.6799 -DE/DX = 0.0 ! ! A12 A(3,4,16) 118.3802 -DE/DX = 0.0 ! ! A13 A(5,4,16) 117.9386 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.7559 -DE/DX = 0.0 ! ! A15 A(4,5,15) 118.6135 -DE/DX = 0.0 ! ! A16 A(6,5,15) 120.6196 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7132 -DE/DX = 0.0 ! ! A18 A(5,6,14) 122.7337 -DE/DX = 0.0 ! ! A19 A(7,6,14) 117.5452 -DE/DX = 0.0 ! ! A20 A(6,7,8) 116.5584 -DE/DX = 0.0 ! ! A21 A(6,7,10) 107.1053 -DE/DX = 0.0 ! ! A22 A(6,7,13) 111.2532 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.5298 -DE/DX = 0.0 ! ! A24 A(8,7,13) 109.1575 -DE/DX = 0.0 ! ! A25 A(10,7,13) 99.9767 -DE/DX = 0.0 ! ! A26 A(3,8,7) 123.2537 -DE/DX = 0.0 ! ! A27 A(3,8,9) 119.9361 -DE/DX = 0.0 ! ! A28 A(7,8,9) 116.8015 -DE/DX = 0.0 ! ! A29 A(7,10,11) 113.0282 -DE/DX = 0.0 ! ! A30 A(7,10,12) 116.2969 -DE/DX = 0.0 ! ! A31 A(11,10,12) 130.6743 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -179.7105 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.391 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 62.0189 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0921 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.7487 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.3798 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) -1.0433 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.2797 -DE/DX = 0.0 ! ! D9 D(8,3,4,16) 179.2971 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.6055 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.716 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0891 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 178.9785 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 1.0376 -DE/DX = 0.0 ! ! D15 D(3,4,5,15) 179.8364 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) -178.541 -DE/DX = 0.0 ! ! D17 D(16,4,5,15) 0.2579 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -1.5204 -DE/DX = 0.0 ! ! D19 D(4,5,6,14) 177.4295 -DE/DX = 0.0 ! ! D20 D(15,5,6,7) 179.7049 -DE/DX = 0.0 ! ! D21 D(15,5,6,14) -1.3452 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 1.2881 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 126.9564 -DE/DX = 0.0 ! ! D24 D(5,6,7,13) -124.7319 -DE/DX = 0.0 ! ! D25 D(14,6,7,8) -177.7156 -DE/DX = 0.0 ! ! D26 D(14,6,7,10) -52.0473 -DE/DX = 0.0 ! ! D27 D(14,6,7,13) 56.2644 -DE/DX = 0.0 ! ! D28 D(6,7,8,3) -0.5756 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -179.4974 -DE/DX = 0.0 ! ! D30 D(10,7,8,3) -123.9898 -DE/DX = 0.0 ! ! D31 D(10,7,8,9) 57.0884 -DE/DX = 0.0 ! ! D32 D(13,7,8,3) 126.4853 -DE/DX = 0.0 ! ! D33 D(13,7,8,9) -52.4365 -DE/DX = 0.0 ! ! D34 D(6,7,10,11) 61.808 -DE/DX = 0.0 ! ! D35 D(6,7,10,12) -117.9429 -DE/DX = 0.0 ! ! D36 D(8,7,10,11) -169.5613 -DE/DX = 0.0 ! ! D37 D(8,7,10,12) 10.6878 -DE/DX = 0.0 ! ! D38 D(13,7,10,11) -54.2463 -DE/DX = 0.0 ! ! D39 D(13,7,10,12) 126.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015791 0.128674 0.004350 2 8 0 -0.000500 0.079487 1.448682 3 6 0 1.155120 0.020827 2.094533 4 6 0 2.440555 0.000781 1.525936 5 6 0 3.636321 -0.050377 2.286701 6 6 0 3.594843 -0.104468 3.639666 7 6 0 2.294935 -0.076411 4.331989 8 6 0 1.101729 -0.018857 3.483308 9 9 0 -0.046533 0.016229 4.089000 10 7 0 2.256044 -1.374067 5.340252 11 8 0 3.112134 -1.341883 6.179562 12 8 0 1.401618 -2.187948 5.126029 13 1 0 2.253362 0.737489 5.067775 14 1 0 4.485359 -0.185212 4.249836 15 1 0 4.583392 -0.065225 1.763234 16 1 0 2.526322 0.018662 0.446104 17 1 0 -1.066701 0.176489 -0.261672 18 1 0 0.498299 1.023193 -0.351585 19 1 0 0.431006 -0.775789 -0.411730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445250 0.000000 3 C 2.398235 1.325150 0.000000 4 C 2.892268 2.443545 1.405719 0.000000 5 C 4.310349 3.734382 2.489649 1.418181 0.000000 6 C 5.128992 4.214350 2.890568 2.410667 1.354681 7 C 4.910191 3.688738 2.512935 2.810890 2.446058 8 C 3.657016 2.316092 1.390367 2.371528 2.803037 9 F 4.086313 2.641477 2.328495 3.571434 4.100748 10 N 5.990936 4.727486 3.700331 4.058726 3.602984 11 O 7.076701 5.838665 4.730153 4.889786 4.134867 12 O 5.797188 4.542035 3.758912 4.339424 4.198201 13 H 5.581933 4.314011 3.249601 3.622486 3.204322 14 H 6.195404 5.295230 3.972188 3.411078 2.143116 15 H 4.927855 4.596950 3.445317 2.156947 1.082212 16 H 2.582555 2.719135 2.144182 1.083380 2.150502 17 H 1.085111 2.017797 3.242286 3.940464 5.353885 18 H 1.091395 2.092927 2.723903 2.888386 4.237958 19 H 1.091239 2.092565 2.727690 2.897567 4.252269 6 7 8 9 10 6 C 0.000000 7 C 1.473045 0.000000 8 C 2.499479 1.465371 0.000000 9 F 3.670979 2.355865 1.298691 0.000000 10 N 2.509234 1.643781 2.572407 2.966549 0.000000 11 O 2.866230 2.383854 3.614127 4.023940 1.199320 12 O 3.370519 2.426335 2.737412 2.833896 1.199307 13 H 2.132594 1.097972 2.099727 2.601487 2.129065 14 H 1.082518 2.194663 3.473355 4.539217 2.751768 15 H 2.121265 3.440300 3.883656 5.181894 4.463706 16 H 3.369827 3.893929 3.354919 4.459852 5.095628 17 H 6.085176 5.697919 4.331873 4.471551 6.695253 18 H 5.175934 5.135455 4.019503 4.585806 6.421334 19 H 5.184047 5.144534 4.024194 4.594770 6.064157 11 12 13 14 15 11 O 0.000000 12 O 2.179821 0.000000 13 H 2.509452 3.047465 0.000000 14 H 2.635807 3.779963 2.549943 0.000000 15 H 4.826843 5.092939 4.122303 2.491425 0.000000 16 H 5.921723 5.294883 4.685195 4.283429 2.444055 17 H 7.826724 6.380477 6.304010 7.163093 6.006848 18 H 7.421699 6.413398 5.703625 6.207252 4.727061 19 H 7.138210 5.796815 5.969586 6.206187 4.741063 16 17 18 19 16 H 0.000000 17 H 3.665470 0.000000 18 H 2.399640 1.781633 0.000000 19 H 2.399454 1.781145 1.801245 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.690472 -0.290079 -0.395624 2 8 0 -2.399959 -0.808710 -0.002756 3 6 0 -1.358917 0.006911 0.081005 4 6 0 -1.345836 1.389010 -0.175267 5 6 0 -0.189706 2.200946 -0.051326 6 6 0 0.999196 1.662629 0.311838 7 6 0 1.087224 0.223635 0.614175 8 6 0 -0.146969 -0.552971 0.469382 9 9 0 -0.077069 -1.820270 0.744458 10 7 0 2.299003 -0.391463 -0.310629 11 8 0 3.368128 0.094121 -0.066605 12 8 0 1.985368 -1.231000 -1.107590 13 1 0 1.505643 0.052019 1.614683 14 1 0 1.909745 2.244450 0.376879 15 1 0 -0.272087 3.257193 -0.272092 16 1 0 -2.267279 1.862795 -0.491784 17 1 0 -4.352858 -1.149402 -0.379080 18 1 0 -4.034517 0.457662 0.321077 19 1 0 -3.643450 0.122176 -1.404900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7578131 0.6721188 0.5350485 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -24.91968 -19.36031 -19.35958 -19.34865 -14.75137 Alpha occ. eigenvalues -- -10.50865 -10.45962 -10.44818 -10.42788 -10.41139 Alpha occ. eigenvalues -- -10.39357 -10.38584 -1.47012 -1.43842 -1.27653 Alpha occ. eigenvalues -- -1.26972 -1.09086 -1.00183 -0.98072 -0.90296 Alpha occ. eigenvalues -- -0.87886 -0.82945 -0.81325 -0.77078 -0.75049 Alpha occ. eigenvalues -- -0.74210 -0.73309 -0.71366 -0.70356 -0.69584 Alpha occ. eigenvalues -- -0.68159 -0.65527 -0.64674 -0.63809 -0.61178 Alpha occ. eigenvalues -- -0.58845 -0.57991 -0.56611 -0.52472 -0.52194 Alpha occ. eigenvalues -- -0.51176 -0.49979 -0.48778 -0.43759 Alpha virt. eigenvalues -- -0.33885 -0.25082 -0.20917 -0.15781 -0.14404 Alpha virt. eigenvalues -- -0.13525 -0.12174 -0.10351 -0.09415 -0.08813 Alpha virt. eigenvalues -- -0.08466 -0.07072 -0.06733 -0.06458 -0.05240 Alpha virt. eigenvalues -- -0.04720 -0.04413 -0.03231 -0.02709 -0.02144 Alpha virt. eigenvalues -- -0.02108 -0.00850 -0.00547 0.00322 0.00781 Alpha virt. eigenvalues -- 0.01462 0.01932 0.02423 0.02580 0.02966 Alpha virt. eigenvalues -- 0.04029 0.04537 0.04699 0.05446 0.05784 Alpha virt. eigenvalues -- 0.06606 0.07048 0.07285 0.08245 0.08640 Alpha virt. eigenvalues -- 0.09088 0.09369 0.09799 0.10658 0.11334 Alpha virt. eigenvalues -- 0.12226 0.13007 0.13134 0.13801 0.14337 Alpha virt. eigenvalues -- 0.15371 0.15599 0.16446 0.17562 0.18686 Alpha virt. eigenvalues -- 0.18736 0.19529 0.20403 0.20905 0.21282 Alpha virt. eigenvalues -- 0.22638 0.23512 0.24105 0.25637 0.25736 Alpha virt. eigenvalues -- 0.27197 0.27931 0.29029 0.29733 0.30983 Alpha virt. eigenvalues -- 0.31495 0.32955 0.33322 0.34403 0.34959 Alpha virt. eigenvalues -- 0.35850 0.36748 0.37614 0.37998 0.39452 Alpha virt. eigenvalues -- 0.39884 0.40801 0.41189 0.42412 0.44180 Alpha virt. eigenvalues -- 0.45300 0.45654 0.46966 0.48029 0.48648 Alpha virt. eigenvalues -- 0.49809 0.49960 0.50326 0.52086 0.53723 Alpha virt. eigenvalues -- 0.55125 0.56876 0.58069 0.58917 0.59110 Alpha virt. eigenvalues -- 0.60013 0.61317 0.62386 0.63989 0.64441 Alpha virt. eigenvalues -- 0.65695 0.66944 0.67280 0.69976 0.72777 Alpha virt. eigenvalues -- 0.73289 0.75209 0.79478 0.80367 0.80549 Alpha virt. eigenvalues -- 0.82111 0.84323 0.84987 0.87055 0.87736 Alpha virt. eigenvalues -- 0.90652 0.91705 0.93346 0.93680 0.95029 Alpha virt. eigenvalues -- 0.97102 0.98109 0.98781 0.99715 1.00656 Alpha virt. eigenvalues -- 1.01407 1.02585 1.04450 1.05112 1.07130 Alpha virt. eigenvalues -- 1.07875 1.08716 1.10739 1.11222 1.12128 Alpha virt. eigenvalues -- 1.15137 1.15991 1.19854 1.20225 1.21558 Alpha virt. eigenvalues -- 1.22483 1.23164 1.24891 1.27074 1.27259 Alpha virt. eigenvalues -- 1.28281 1.28918 1.31893 1.33132 1.36149 Alpha virt. eigenvalues -- 1.37850 1.41129 1.42779 1.43822 1.45324 Alpha virt. eigenvalues -- 1.46365 1.46781 1.49156 1.51753 1.52955 Alpha virt. eigenvalues -- 1.54198 1.55520 1.58150 1.62720 1.64561 Alpha virt. eigenvalues -- 1.66410 1.69371 1.71843 1.73231 1.74482 Alpha virt. eigenvalues -- 1.80623 1.82249 1.88362 1.89339 1.93299 Alpha virt. eigenvalues -- 1.95067 1.96655 1.99964 2.00995 2.01388 Alpha virt. eigenvalues -- 2.03107 2.05127 2.07813 2.09516 2.13307 Alpha virt. eigenvalues -- 2.14792 2.17561 2.20122 2.20629 2.23244 Alpha virt. eigenvalues -- 2.30654 2.32514 2.35847 2.37398 2.41894 Alpha virt. eigenvalues -- 2.43369 2.45695 2.47082 2.48658 2.50021 Alpha virt. eigenvalues -- 2.52552 2.54184 2.56618 2.58951 2.63445 Alpha virt. eigenvalues -- 2.63723 2.66488 2.68667 2.70908 2.75161 Alpha virt. eigenvalues -- 2.78129 2.79188 2.84370 2.86972 2.89778 Alpha virt. eigenvalues -- 2.95163 2.95580 2.99411 3.01542 3.02045 Alpha virt. eigenvalues -- 3.04251 3.05236 3.08356 3.09470 3.11897 Alpha virt. eigenvalues -- 3.13874 3.16918 3.17677 3.21477 3.23271 Alpha virt. eigenvalues -- 3.24014 3.28685 3.30170 3.31092 3.31478 Alpha virt. eigenvalues -- 3.34117 3.36273 3.37821 3.40783 3.41578 Alpha virt. eigenvalues -- 3.42609 3.45135 3.46313 3.49674 3.51400 Alpha virt. eigenvalues -- 3.51522 3.57366 3.59769 3.60070 3.63016 Alpha virt. eigenvalues -- 3.68528 3.71345 3.74086 3.75316 3.81663 Alpha virt. eigenvalues -- 3.83784 3.89792 3.92834 4.01712 4.09611 Alpha virt. eigenvalues -- 4.11064 4.19537 4.23039 4.28031 4.39912 Alpha virt. eigenvalues -- 4.46055 4.54897 4.61566 4.64414 4.74753 Alpha virt. eigenvalues -- 4.79335 4.85822 4.87077 4.88056 4.91895 Alpha virt. eigenvalues -- 4.94399 5.10863 5.22849 5.29743 5.75268 Alpha virt. eigenvalues -- 5.79440 6.15733 6.16471 6.33747 6.55166 Alpha virt. eigenvalues -- 6.58797 6.62099 6.63516 6.64719 6.75899 Alpha virt. eigenvalues -- 6.79368 6.80160 6.84249 6.86310 6.90164 Alpha virt. eigenvalues -- 6.98459 7.08407 7.09666 7.26426 7.36124 Alpha virt. eigenvalues -- 8.88908 8.94408 9.08503 9.34503 9.54031 Alpha virt. eigenvalues -- 23.52226 23.70273 23.73911 23.82452 23.85662 Alpha virt. eigenvalues -- 23.88023 24.02959 35.35908 49.74355 49.81981 Alpha virt. eigenvalues -- 49.87997 66.65986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.886336 0.176693 -0.140836 -0.129379 -0.068296 0.017410 2 O 0.176693 8.323487 0.398538 0.193784 0.018666 0.014159 3 C -0.140836 0.398538 9.936250 0.089859 0.950466 -1.322518 4 C -0.129379 0.193784 0.089859 7.113832 -0.427528 0.563331 5 C -0.068296 0.018666 0.950466 -0.427528 7.322512 -0.896214 6 C 0.017410 0.014159 -1.322518 0.563331 -0.896214 8.053458 7 C -0.001673 -0.051842 0.183751 -1.150020 0.910393 -1.885826 8 C 0.202143 -0.574994 -4.271453 -0.921695 -1.966955 1.126200 9 F 0.000504 0.019136 -0.276979 0.021283 -0.021426 -0.000145 10 N 0.001562 0.001859 0.079373 -0.021784 0.041590 0.145150 11 O 0.000034 0.000092 0.021996 0.006666 0.053179 -0.058272 12 O -0.000072 -0.000591 -0.111277 0.017955 -0.029384 0.003681 13 H -0.000193 0.000151 -0.035989 -0.009462 0.029262 -0.051789 14 H 0.000052 0.000129 -0.004766 0.026309 -0.035617 0.387701 15 H 0.000684 -0.000060 0.016337 -0.058819 0.413470 -0.023661 16 H 0.000626 -0.006301 -0.095303 0.463780 0.010071 0.015552 17 H 0.414994 -0.038307 0.004437 -0.012484 -0.002058 0.000059 18 H 0.398460 -0.025866 -0.029173 0.010918 0.012532 -0.000103 19 H 0.407283 -0.026200 -0.026946 0.026905 0.007297 0.002173 7 8 9 10 11 12 1 C -0.001673 0.202143 0.000504 0.001562 0.000034 -0.000072 2 O -0.051842 -0.574994 0.019136 0.001859 0.000092 -0.000591 3 C 0.183751 -4.271453 -0.276979 0.079373 0.021996 -0.111277 4 C -1.150020 -0.921695 0.021283 -0.021784 0.006666 0.017955 5 C 0.910393 -1.966955 -0.021426 0.041590 0.053179 -0.029384 6 C -1.885826 1.126200 -0.000145 0.145150 -0.058272 0.003681 7 C 8.931353 -1.294847 -0.211495 -0.167666 -0.073043 -0.139529 8 C -1.294847 13.431314 0.567493 -0.075045 0.048703 0.253544 9 F -0.211495 0.567493 9.118401 -0.013894 -0.001142 -0.000805 10 N -0.167666 -0.075045 -0.013894 5.901947 0.410065 0.441297 11 O -0.073043 0.048703 -0.001142 0.410065 7.733207 -0.042872 12 O -0.139529 0.253544 -0.000805 0.441297 -0.042872 7.728180 13 H 0.494147 -0.074011 -0.003778 -0.004242 -0.015435 0.001810 14 H -0.018686 0.003676 -0.000388 -0.006931 0.005692 -0.000232 15 H 0.017492 -0.012885 0.000084 -0.000654 0.000102 0.000069 16 H 0.009120 -0.052111 -0.000015 0.000137 -0.000019 -0.000045 17 H 0.000503 0.012244 -0.000044 -0.000004 0.000000 0.000002 18 H 0.002866 0.003932 0.000086 -0.000019 0.000000 -0.000001 19 H -0.004006 -0.012865 0.000155 0.000020 0.000000 0.000003 13 14 15 16 17 18 1 C -0.000193 0.000052 0.000684 0.000626 0.414994 0.398460 2 O 0.000151 0.000129 -0.000060 -0.006301 -0.038307 -0.025866 3 C -0.035989 -0.004766 0.016337 -0.095303 0.004437 -0.029173 4 C -0.009462 0.026309 -0.058819 0.463780 -0.012484 0.010918 5 C 0.029262 -0.035617 0.413470 0.010071 -0.002058 0.012532 6 C -0.051789 0.387701 -0.023661 0.015552 0.000059 -0.000103 7 C 0.494147 -0.018686 0.017492 0.009120 0.000503 0.002866 8 C -0.074011 0.003676 -0.012885 -0.052111 0.012244 0.003932 9 F -0.003778 -0.000388 0.000084 -0.000015 -0.000044 0.000086 10 N -0.004242 -0.006931 -0.000654 0.000137 -0.000004 -0.000019 11 O -0.015435 0.005692 0.000102 -0.000019 0.000000 0.000000 12 O 0.001810 -0.000232 0.000069 -0.000045 0.000002 -0.000001 13 H 0.441559 -0.001898 -0.000228 0.000017 0.000000 -0.000009 14 H -0.001898 0.464065 -0.004300 -0.000199 0.000000 -0.000000 15 H -0.000228 -0.004300 0.500708 -0.004185 -0.000001 0.000025 16 H 0.000017 -0.000199 -0.004185 0.489415 -0.000046 -0.000328 17 H 0.000000 0.000000 -0.000001 -0.000046 0.473105 -0.019026 18 H -0.000009 -0.000000 0.000025 -0.000328 -0.019026 0.522312 19 H 0.000003 0.000000 0.000024 0.000308 -0.019118 -0.040712 19 1 C 0.407283 2 O -0.026200 3 C -0.026946 4 C 0.026905 5 C 0.007297 6 C 0.002173 7 C -0.004006 8 C -0.012865 9 F 0.000155 10 N 0.000020 11 O 0.000000 12 O 0.000003 13 H 0.000003 14 H 0.000000 15 H 0.000024 16 H 0.000308 17 H -0.019118 18 H -0.040712 19 H 0.522068 Mulliken charges: 1 1 C -0.166331 2 O -0.422534 3 C 0.634230 4 C 0.196546 5 C -0.321960 6 C -0.090348 7 C 0.449009 8 C -0.392388 9 F -0.197031 10 N 0.267239 11 O -0.088956 12 O -0.121734 13 H 0.230085 14 H 0.185393 15 H 0.155795 16 H 0.169525 17 H 0.185744 18 H 0.164106 19 H 0.163609 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.347127 2 O -0.422534 3 C 0.634230 4 C 0.366071 5 C -0.166165 6 C 0.095046 7 C 0.679094 8 C -0.392388 9 F -0.197031 10 N 0.267239 11 O -0.088956 12 O -0.121734 Electronic spatial extent (au): = 2036.4561 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1639 Y= 4.9797 Z= 1.1711 Tot= 6.5960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6158 YY= -54.4458 ZZ= -63.0680 XY= -0.7162 XZ= 6.7953 YZ= -1.8740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4274 YY= -1.4026 ZZ= -10.0248 XY= -0.7162 XZ= 6.7953 YZ= -1.8740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -85.5768 YYY= 14.0663 ZZZ= 4.4129 XYY= 1.1899 XXY= -1.0663 XXZ= -5.3925 XZZ= 3.7747 YZZ= -6.9924 YYZ= -1.8505 XYZ= -0.8678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1404.1492 YYYY= -504.9456 ZZZZ= -156.0864 XXXY= 25.7891 XXXZ= 42.2954 YYYX= 1.6616 YYYZ= -15.6325 ZZZX= 5.1191 ZZZY= -8.3015 XXYY= -346.7057 XXZZ= -297.8060 YYZZ= -133.1229 XXYZ= -3.1932 YYXZ= 8.5270 ZZXY= 0.5716 N-N= 7.169752435088D+02 E-N=-2.944547091221D+03 KE= 6.486962296326D+02 B after Tr= -0.062376 0.253333 0.025842 Rot= 0.999541 -0.001431 -0.006244 0.029620 Ang= -3.47 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 F,8,B8,3,A7,4,D6,0 N,7,B9,8,A8,3,D7,0 O,10,B10,7,A9,8,D8,0 O,10,B11,7,A10,8,D9,0 H,7,B12,8,A11,3,D10,0 H,6,B13,7,A12,8,D11,0 H,5,B14,4,A13,3,D12,0 H,4,B15,5,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.44525023 B2=1.32515019 B3=1.40571927 B4=1.4181808 B5=1.35468127 B6=1.47304451 B7=1.39036722 B8=1.29869142 B9=1.64378107 B10=1.19931974 B11=1.19930683 B12=1.09797177 B13=1.08251825 B14=1.0822117 B15=1.08338002 B16=1.08511081 B17=1.09139482 B18=1.09123946 A1=119.85475503 A2=126.93711684 A3=123.67988167 A4=120.75592493 A5=119.71316063 A6=116.0230882 A7=119.93612588 A8=111.52977755 A9=113.02818486 A10=116.29691304 A11=109.15751233 A12=117.54521785 A13=118.61347843 A14=117.9385804 A15=104.87712392 A16=110.41592714 A17=110.3961041 D1=0.09211566 D2=179.37984968 D3=1.03756623 D4=-1.52039314 D5=-0.2797326 D6=178.97851026 D7=-123.98982147 D8=-169.56132472 D9=10.68778682 D10=126.4853184 D11=-177.71558643 D12=179.83644152 D13=-178.5409794 D14=-179.71052936 D15=-61.39100639 D16=62.01889405 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H7F1N1O3(1+)\BESSELMA N\16-Dec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7 H7O3NF(+1) arenium A\\1,1\C,-0.0157910934,0.1286743056,0.0043499676\O, -0.0005001692,0.0794867572,1.4486819956\C,1.1551202127,0.0208270522,2. 094533061\C,2.4405547343,0.0007808957,1.525935752\C,3.6363207141,-0.05 03774523,2.2867007227\C,3.5948431117,-0.104468119,3.6396660385\C,2.294 9348355,-0.0764114196,4.3319892543\C,1.1017287858,-0.0188570674,3.4833 078906\F,-0.0465330735,0.0162286064,4.089000137\N,2.2560437625,-1.3740 670646,5.3402518747\O,3.1121339652,-1.3418833034,6.1795620752\O,1.4016 180354,-2.1879480829,5.1260294611\H,2.2533618782,0.7374889077,5.067774 5151\H,4.485358921,-0.1852123106,4.2498362917\H,4.5833919549,-0.065225 479,1.7632336579\H,2.5263222943,0.0186622982,0.4461040729\H,-1.0667009 897,0.1764892088,-0.2616718331\H,0.4982987743,1.0231933373,-0.35158537 29\H,0.4310061304,-0.7757886555,-0.4117300027\\Version=ES64L-G16RevC.0 1\State=1-A\HF=-650.9783769\RMSD=7.013e-09\RMSF=6.923e-06\Dipole=1.125 926,1.188717,-2.0133511\Quadrupole=-0.0241367,-9.0923511,9.1164878,0.1 710896,3.0390259,0.0550805\PG=C01 [X(C7H7F1N1O3)]\\@ The archive entry for this job was punched. OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 2 hours 42 minutes 4.6 seconds. Elapsed time: 0 days 2 hours 42 minutes 31.5 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Mon Dec 16 23:07:01 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/198770/Gau-1499638.chk" ---------------------- C7H7O3NF(+1) arenium A ---------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0157910934,0.1286743056,0.0043499676 O,0,-0.0005001692,0.0794867572,1.4486819956 C,0,1.1551202127,0.0208270522,2.094533061 C,0,2.4405547343,0.0007808957,1.525935752 C,0,3.6363207141,-0.0503774523,2.2867007227 C,0,3.5948431117,-0.104468119,3.6396660385 C,0,2.2949348355,-0.0764114196,4.3319892543 C,0,1.1017287858,-0.0188570674,3.4833078906 F,0,-0.0465330735,0.0162286064,4.089000137 N,0,2.2560437625,-1.3740670646,5.3402518747 O,0,3.1121339652,-1.3418833034,6.1795620752 O,0,1.4016180354,-2.1879480829,5.1260294611 H,0,2.2533618782,0.7374889077,5.0677745151 H,0,4.485358921,-0.1852123106,4.2498362917 H,0,4.5833919549,-0.065225479,1.7632336579 H,0,2.5263222943,0.0186622982,0.4461040729 H,0,-1.0667009897,0.1764892088,-0.2616718331 H,0,0.4982987743,1.0231933373,-0.3515853729 H,0,0.4310061304,-0.7757886555,-0.4117300027 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4453 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0851 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0914 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0912 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3252 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4057 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4182 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0834 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3547 calculate D2E/DX2 analytically ! ! R11 R(5,15) 1.0822 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.473 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.0825 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4654 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.6438 calculate D2E/DX2 analytically ! ! R16 R(7,13) 1.098 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.2987 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.1993 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.1993 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 104.8771 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.4159 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.3961 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.8845 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.8514 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 111.2301 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.8548 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 126.9371 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 117.039 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 116.0231 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 123.6799 calculate D2E/DX2 analytically ! ! A12 A(3,4,16) 118.3802 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 117.9386 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.7559 calculate D2E/DX2 analytically ! ! A15 A(4,5,15) 118.6135 calculate D2E/DX2 analytically ! ! A16 A(6,5,15) 120.6196 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.7132 calculate D2E/DX2 analytically ! ! A18 A(5,6,14) 122.7337 calculate D2E/DX2 analytically ! ! A19 A(7,6,14) 117.5452 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 116.5584 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 107.1053 calculate D2E/DX2 analytically ! ! A22 A(6,7,13) 111.2532 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.5298 calculate D2E/DX2 analytically ! ! A24 A(8,7,13) 109.1575 calculate D2E/DX2 analytically ! ! A25 A(10,7,13) 99.9767 calculate D2E/DX2 analytically ! ! A26 A(3,8,7) 123.2537 calculate D2E/DX2 analytically ! ! A27 A(3,8,9) 119.9361 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 116.8015 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 113.0282 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 116.2969 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 130.6743 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -179.7105 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -61.391 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 62.0189 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0921 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 179.7487 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.3798 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,16) -1.0433 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.2797 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,16) 179.2971 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.6055 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -0.716 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0891 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 178.9785 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 1.0376 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,15) 179.8364 calculate D2E/DX2 analytically ! ! D16 D(16,4,5,6) -178.541 calculate D2E/DX2 analytically ! ! D17 D(16,4,5,15) 0.2579 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -1.5204 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,14) 177.4295 calculate D2E/DX2 analytically ! ! D20 D(15,5,6,7) 179.7049 calculate D2E/DX2 analytically ! ! D21 D(15,5,6,14) -1.3452 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 1.2881 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 126.9564 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,13) -124.7319 calculate D2E/DX2 analytically ! ! D25 D(14,6,7,8) -177.7156 calculate D2E/DX2 analytically ! ! D26 D(14,6,7,10) -52.0473 calculate D2E/DX2 analytically ! ! D27 D(14,6,7,13) 56.2644 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,3) -0.5756 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) -179.4974 calculate D2E/DX2 analytically ! ! D30 D(10,7,8,3) -123.9898 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,9) 57.0884 calculate D2E/DX2 analytically ! ! D32 D(13,7,8,3) 126.4853 calculate D2E/DX2 analytically ! ! D33 D(13,7,8,9) -52.4365 calculate D2E/DX2 analytically ! ! D34 D(6,7,10,11) 61.808 calculate D2E/DX2 analytically ! ! D35 D(6,7,10,12) -117.9429 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,11) -169.5613 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,12) 10.6878 calculate D2E/DX2 analytically ! ! D38 D(13,7,10,11) -54.2463 calculate D2E/DX2 analytically ! ! D39 D(13,7,10,12) 126.0028 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 -0.015791 0.128674 0.004350 2 8 0 -0.000500 0.079487 1.448682 3 6 0 1.155120 0.020827 2.094533 4 6 0 2.440555 0.000781 1.525936 5 6 0 3.636321 -0.050377 2.286701 6 6 0 3.594843 -0.104468 3.639666 7 6 0 2.294935 -0.076411 4.331989 8 6 0 1.101729 -0.018857 3.483308 9 9 0 -0.046533 0.016229 4.089000 10 7 0 2.256044 -1.374067 5.340252 11 8 0 3.112134 -1.341883 6.179562 12 8 0 1.401618 -2.187948 5.126029 13 1 0 2.253362 0.737489 5.067775 14 1 0 4.485359 -0.185212 4.249836 15 1 0 4.583392 -0.065225 1.763234 16 1 0 2.526322 0.018662 0.446104 17 1 0 -1.066701 0.176489 -0.261672 18 1 0 0.498299 1.023193 -0.351585 19 1 0 0.431006 -0.775789 -0.411730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445250 0.000000 3 C 2.398235 1.325150 0.000000 4 C 2.892268 2.443545 1.405719 0.000000 5 C 4.310349 3.734382 2.489649 1.418181 0.000000 6 C 5.128992 4.214350 2.890568 2.410667 1.354681 7 C 4.910191 3.688738 2.512935 2.810890 2.446058 8 C 3.657016 2.316092 1.390367 2.371528 2.803037 9 F 4.086313 2.641477 2.328495 3.571434 4.100748 10 N 5.990936 4.727486 3.700331 4.058726 3.602984 11 O 7.076701 5.838665 4.730153 4.889786 4.134867 12 O 5.797188 4.542035 3.758912 4.339424 4.198201 13 H 5.581933 4.314011 3.249601 3.622486 3.204322 14 H 6.195404 5.295230 3.972188 3.411078 2.143116 15 H 4.927855 4.596950 3.445317 2.156947 1.082212 16 H 2.582555 2.719135 2.144182 1.083380 2.150502 17 H 1.085111 2.017797 3.242286 3.940464 5.353885 18 H 1.091395 2.092927 2.723903 2.888386 4.237958 19 H 1.091239 2.092565 2.727690 2.897567 4.252269 6 7 8 9 10 6 C 0.000000 7 C 1.473045 0.000000 8 C 2.499479 1.465371 0.000000 9 F 3.670979 2.355865 1.298691 0.000000 10 N 2.509234 1.643781 2.572407 2.966549 0.000000 11 O 2.866230 2.383854 3.614127 4.023940 1.199320 12 O 3.370519 2.426335 2.737412 2.833896 1.199307 13 H 2.132594 1.097972 2.099727 2.601487 2.129065 14 H 1.082518 2.194663 3.473355 4.539217 2.751768 15 H 2.121265 3.440300 3.883656 5.181894 4.463706 16 H 3.369827 3.893929 3.354919 4.459852 5.095628 17 H 6.085176 5.697919 4.331873 4.471551 6.695253 18 H 5.175934 5.135455 4.019503 4.585806 6.421334 19 H 5.184047 5.144534 4.024194 4.594770 6.064157 11 12 13 14 15 11 O 0.000000 12 O 2.179821 0.000000 13 H 2.509452 3.047465 0.000000 14 H 2.635807 3.779963 2.549943 0.000000 15 H 4.826843 5.092939 4.122303 2.491425 0.000000 16 H 5.921723 5.294883 4.685195 4.283429 2.444055 17 H 7.826724 6.380477 6.304010 7.163093 6.006848 18 H 7.421699 6.413398 5.703625 6.207252 4.727061 19 H 7.138210 5.796815 5.969586 6.206187 4.741063 16 17 18 19 16 H 0.000000 17 H 3.665470 0.000000 18 H 2.399640 1.781633 0.000000 19 H 2.399454 1.781145 1.801245 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.690472 -0.290079 -0.395624 2 8 0 -2.399959 -0.808710 -0.002756 3 6 0 -1.358917 0.006911 0.081005 4 6 0 -1.345836 1.389010 -0.175267 5 6 0 -0.189706 2.200946 -0.051326 6 6 0 0.999196 1.662629 0.311838 7 6 0 1.087224 0.223635 0.614175 8 6 0 -0.146969 -0.552971 0.469382 9 9 0 -0.077069 -1.820270 0.744458 10 7 0 2.299003 -0.391463 -0.310629 11 8 0 3.368128 0.094121 -0.066605 12 8 0 1.985368 -1.231000 -1.107590 13 1 0 1.505643 0.052019 1.614683 14 1 0 1.909745 2.244450 0.376879 15 1 0 -0.272087 3.257193 -0.272092 16 1 0 -2.267279 1.862795 -0.491784 17 1 0 -4.352858 -1.149402 -0.379080 18 1 0 -4.034517 0.457662 0.321077 19 1 0 -3.643450 0.122176 -1.404900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7578131 0.6721188 0.5350485 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.9752435088 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 366 RedAO= T EigKep= 1.54D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198770/Gau-1499638.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) = -650.978376873 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 366 NBasis= 366 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 366 NOA= 44 NOB= 44 NVA= 322 NVB= 322 **** Warning!!: The largest alpha MO coefficient is 0.14499292D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98745317D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.36D-14 1.67D-09 XBig12= 2.73D+02 1.31D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.36D-14 1.67D-09 XBig12= 9.42D+01 3.61D+00. 57 vectors produced by pass 2 Test12= 2.36D-14 1.67D-09 XBig12= 1.25D+00 1.55D-01. 57 vectors produced by pass 3 Test12= 2.36D-14 1.67D-09 XBig12= 7.59D-03 8.76D-03. 57 vectors produced by pass 4 Test12= 2.36D-14 1.67D-09 XBig12= 2.28D-05 4.46D-04. 53 vectors produced by pass 5 Test12= 2.36D-14 1.67D-09 XBig12= 4.56D-08 2.32D-05. 26 vectors produced by pass 6 Test12= 2.36D-14 1.67D-09 XBig12= 6.43D-11 9.61D-07. 3 vectors produced by pass 7 Test12= 2.36D-14 1.67D-09 XBig12= 8.37D-14 3.73D-08. InvSVY: IOpt=1 It= 1 EMax= 7.18D-15 Solved reduced A of dimension 367 with 60 vectors. Isotropic polarizability for W= 0.000000 108.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -24.91968 -19.36031 -19.35958 -19.34865 -14.75137 Alpha occ. eigenvalues -- -10.50865 -10.45962 -10.44818 -10.42788 -10.41139 Alpha occ. eigenvalues -- -10.39357 -10.38584 -1.47012 -1.43842 -1.27653 Alpha occ. eigenvalues -- -1.26972 -1.09086 -1.00183 -0.98072 -0.90296 Alpha occ. eigenvalues -- -0.87886 -0.82945 -0.81325 -0.77078 -0.75049 Alpha occ. eigenvalues -- -0.74210 -0.73309 -0.71366 -0.70356 -0.69584 Alpha occ. eigenvalues -- -0.68159 -0.65527 -0.64674 -0.63809 -0.61178 Alpha occ. eigenvalues -- -0.58845 -0.57991 -0.56611 -0.52472 -0.52194 Alpha occ. eigenvalues -- -0.51176 -0.49979 -0.48777 -0.43759 Alpha virt. eigenvalues -- -0.33885 -0.25082 -0.20917 -0.15781 -0.14404 Alpha virt. eigenvalues -- -0.13525 -0.12174 -0.10351 -0.09415 -0.08813 Alpha virt. eigenvalues -- -0.08466 -0.07072 -0.06733 -0.06458 -0.05240 Alpha virt. eigenvalues -- -0.04720 -0.04413 -0.03231 -0.02709 -0.02144 Alpha virt. eigenvalues -- -0.02108 -0.00850 -0.00547 0.00322 0.00781 Alpha virt. eigenvalues -- 0.01462 0.01932 0.02423 0.02580 0.02966 Alpha virt. eigenvalues -- 0.04029 0.04537 0.04699 0.05446 0.05784 Alpha virt. eigenvalues -- 0.06606 0.07048 0.07285 0.08245 0.08640 Alpha virt. eigenvalues -- 0.09088 0.09369 0.09799 0.10658 0.11334 Alpha virt. eigenvalues -- 0.12226 0.13007 0.13134 0.13801 0.14337 Alpha virt. eigenvalues -- 0.15371 0.15599 0.16446 0.17562 0.18686 Alpha virt. eigenvalues -- 0.18736 0.19529 0.20403 0.20905 0.21282 Alpha virt. eigenvalues -- 0.22638 0.23512 0.24105 0.25637 0.25736 Alpha virt. eigenvalues -- 0.27197 0.27931 0.29029 0.29733 0.30983 Alpha virt. eigenvalues -- 0.31495 0.32955 0.33322 0.34403 0.34959 Alpha virt. eigenvalues -- 0.35850 0.36748 0.37614 0.37998 0.39452 Alpha virt. eigenvalues -- 0.39884 0.40801 0.41189 0.42412 0.44180 Alpha virt. eigenvalues -- 0.45300 0.45654 0.46966 0.48029 0.48648 Alpha virt. eigenvalues -- 0.49809 0.49960 0.50326 0.52086 0.53723 Alpha virt. eigenvalues -- 0.55125 0.56876 0.58069 0.58917 0.59110 Alpha virt. eigenvalues -- 0.60013 0.61317 0.62386 0.63989 0.64441 Alpha virt. eigenvalues -- 0.65695 0.66944 0.67280 0.69976 0.72777 Alpha virt. eigenvalues -- 0.73289 0.75209 0.79478 0.80367 0.80549 Alpha virt. eigenvalues -- 0.82111 0.84323 0.84987 0.87055 0.87736 Alpha virt. eigenvalues -- 0.90652 0.91705 0.93346 0.93680 0.95029 Alpha virt. eigenvalues -- 0.97102 0.98109 0.98781 0.99715 1.00656 Alpha virt. eigenvalues -- 1.01407 1.02585 1.04450 1.05112 1.07130 Alpha virt. eigenvalues -- 1.07875 1.08716 1.10739 1.11222 1.12128 Alpha virt. eigenvalues -- 1.15137 1.15991 1.19854 1.20225 1.21558 Alpha virt. eigenvalues -- 1.22483 1.23164 1.24891 1.27074 1.27259 Alpha virt. eigenvalues -- 1.28281 1.28918 1.31893 1.33132 1.36149 Alpha virt. eigenvalues -- 1.37850 1.41129 1.42779 1.43822 1.45324 Alpha virt. eigenvalues -- 1.46365 1.46781 1.49156 1.51753 1.52955 Alpha virt. eigenvalues -- 1.54198 1.55520 1.58150 1.62720 1.64561 Alpha virt. eigenvalues -- 1.66410 1.69371 1.71843 1.73231 1.74482 Alpha virt. eigenvalues -- 1.80623 1.82249 1.88362 1.89339 1.93299 Alpha virt. eigenvalues -- 1.95067 1.96655 1.99964 2.00995 2.01388 Alpha virt. eigenvalues -- 2.03107 2.05127 2.07813 2.09516 2.13307 Alpha virt. eigenvalues -- 2.14792 2.17561 2.20122 2.20629 2.23244 Alpha virt. eigenvalues -- 2.30654 2.32514 2.35847 2.37398 2.41894 Alpha virt. eigenvalues -- 2.43369 2.45695 2.47082 2.48658 2.50021 Alpha virt. eigenvalues -- 2.52552 2.54184 2.56618 2.58951 2.63445 Alpha virt. eigenvalues -- 2.63723 2.66488 2.68667 2.70908 2.75161 Alpha virt. eigenvalues -- 2.78130 2.79188 2.84370 2.86972 2.89778 Alpha virt. eigenvalues -- 2.95163 2.95580 2.99411 3.01542 3.02045 Alpha virt. eigenvalues -- 3.04251 3.05236 3.08356 3.09470 3.11897 Alpha virt. eigenvalues -- 3.13874 3.16918 3.17677 3.21477 3.23271 Alpha virt. eigenvalues -- 3.24014 3.28685 3.30170 3.31092 3.31478 Alpha virt. eigenvalues -- 3.34117 3.36273 3.37821 3.40783 3.41578 Alpha virt. eigenvalues -- 3.42609 3.45135 3.46313 3.49674 3.51400 Alpha virt. eigenvalues -- 3.51522 3.57366 3.59769 3.60070 3.63016 Alpha virt. eigenvalues -- 3.68528 3.71345 3.74086 3.75316 3.81663 Alpha virt. eigenvalues -- 3.83784 3.89792 3.92834 4.01712 4.09611 Alpha virt. eigenvalues -- 4.11064 4.19537 4.23039 4.28031 4.39912 Alpha virt. eigenvalues -- 4.46055 4.54897 4.61566 4.64414 4.74753 Alpha virt. eigenvalues -- 4.79336 4.85822 4.87077 4.88056 4.91895 Alpha virt. eigenvalues -- 4.94399 5.10863 5.22849 5.29743 5.75268 Alpha virt. eigenvalues -- 5.79440 6.15733 6.16471 6.33747 6.55166 Alpha virt. eigenvalues -- 6.58797 6.62099 6.63516 6.64719 6.75899 Alpha virt. eigenvalues -- 6.79368 6.80160 6.84249 6.86310 6.90164 Alpha virt. eigenvalues -- 6.98459 7.08407 7.09666 7.26426 7.36124 Alpha virt. eigenvalues -- 8.88908 8.94408 9.08503 9.34503 9.54031 Alpha virt. eigenvalues -- 23.52226 23.70273 23.73911 23.82453 23.85662 Alpha virt. eigenvalues -- 23.88023 24.02959 35.35908 49.74355 49.81981 Alpha virt. eigenvalues -- 49.87997 66.65986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.886336 0.176693 -0.140836 -0.129379 -0.068296 0.017410 2 O 0.176693 8.323487 0.398538 0.193784 0.018666 0.014159 3 C -0.140836 0.398538 9.936248 0.089860 0.950466 -1.322517 4 C -0.129379 0.193784 0.089860 7.113832 -0.427527 0.563330 5 C -0.068296 0.018666 0.950466 -0.427527 7.322511 -0.896213 6 C 0.017410 0.014159 -1.322517 0.563330 -0.896213 8.053457 7 C -0.001673 -0.051842 0.183751 -1.150020 0.910393 -1.885825 8 C 0.202143 -0.574994 -4.271453 -0.921695 -1.966955 1.126199 9 F 0.000504 0.019136 -0.276979 0.021283 -0.021426 -0.000145 10 N 0.001562 0.001859 0.079373 -0.021784 0.041590 0.145150 11 O 0.000034 0.000092 0.021996 0.006666 0.053179 -0.058272 12 O -0.000072 -0.000591 -0.111276 0.017955 -0.029384 0.003681 13 H -0.000193 0.000151 -0.035989 -0.009462 0.029262 -0.051789 14 H 0.000052 0.000129 -0.004766 0.026309 -0.035617 0.387701 15 H 0.000684 -0.000060 0.016337 -0.058819 0.413470 -0.023661 16 H 0.000626 -0.006301 -0.095303 0.463780 0.010071 0.015552 17 H 0.414994 -0.038307 0.004437 -0.012484 -0.002058 0.000059 18 H 0.398460 -0.025866 -0.029173 0.010918 0.012532 -0.000103 19 H 0.407283 -0.026200 -0.026946 0.026905 0.007297 0.002173 7 8 9 10 11 12 1 C -0.001673 0.202143 0.000504 0.001562 0.000034 -0.000072 2 O -0.051842 -0.574994 0.019136 0.001859 0.000092 -0.000591 3 C 0.183751 -4.271453 -0.276979 0.079373 0.021996 -0.111276 4 C -1.150020 -0.921695 0.021283 -0.021784 0.006666 0.017955 5 C 0.910393 -1.966955 -0.021426 0.041590 0.053179 -0.029384 6 C -1.885825 1.126199 -0.000145 0.145150 -0.058272 0.003681 7 C 8.931351 -1.294847 -0.211495 -0.167665 -0.073043 -0.139529 8 C -1.294847 13.431313 0.567493 -0.075045 0.048703 0.253544 9 F -0.211495 0.567493 9.118401 -0.013894 -0.001142 -0.000805 10 N -0.167665 -0.075045 -0.013894 5.901946 0.410065 0.441297 11 O -0.073043 0.048703 -0.001142 0.410065 7.733208 -0.042872 12 O -0.139529 0.253544 -0.000805 0.441297 -0.042872 7.728180 13 H 0.494147 -0.074011 -0.003778 -0.004242 -0.015435 0.001810 14 H -0.018686 0.003676 -0.000388 -0.006931 0.005692 -0.000232 15 H 0.017492 -0.012885 0.000084 -0.000654 0.000102 0.000069 16 H 0.009120 -0.052111 -0.000015 0.000137 -0.000019 -0.000045 17 H 0.000503 0.012244 -0.000044 -0.000004 0.000000 0.000002 18 H 0.002866 0.003932 0.000086 -0.000019 0.000000 -0.000001 19 H -0.004006 -0.012865 0.000155 0.000020 0.000000 0.000003 13 14 15 16 17 18 1 C -0.000193 0.000052 0.000684 0.000626 0.414994 0.398460 2 O 0.000151 0.000129 -0.000060 -0.006301 -0.038307 -0.025866 3 C -0.035989 -0.004766 0.016337 -0.095303 0.004437 -0.029173 4 C -0.009462 0.026309 -0.058819 0.463780 -0.012484 0.010918 5 C 0.029262 -0.035617 0.413470 0.010071 -0.002058 0.012532 6 C -0.051789 0.387701 -0.023661 0.015552 0.000059 -0.000103 7 C 0.494147 -0.018686 0.017492 0.009120 0.000503 0.002866 8 C -0.074011 0.003676 -0.012885 -0.052111 0.012244 0.003932 9 F -0.003778 -0.000388 0.000084 -0.000015 -0.000044 0.000086 10 N -0.004242 -0.006931 -0.000654 0.000137 -0.000004 -0.000019 11 O -0.015435 0.005692 0.000102 -0.000019 0.000000 0.000000 12 O 0.001810 -0.000232 0.000069 -0.000045 0.000002 -0.000001 13 H 0.441559 -0.001898 -0.000228 0.000017 0.000000 -0.000009 14 H -0.001898 0.464066 -0.004300 -0.000199 0.000000 -0.000000 15 H -0.000228 -0.004300 0.500708 -0.004185 -0.000001 0.000025 16 H 0.000017 -0.000199 -0.004185 0.489415 -0.000046 -0.000328 17 H 0.000000 0.000000 -0.000001 -0.000046 0.473105 -0.019026 18 H -0.000009 -0.000000 0.000025 -0.000328 -0.019026 0.522312 19 H 0.000003 0.000000 0.000024 0.000308 -0.019118 -0.040712 19 1 C 0.407283 2 O -0.026200 3 C -0.026946 4 C 0.026905 5 C 0.007297 6 C 0.002173 7 C -0.004006 8 C -0.012865 9 F 0.000155 10 N 0.000020 11 O 0.000000 12 O 0.000003 13 H 0.000003 14 H 0.000000 15 H 0.000024 16 H 0.000308 17 H -0.019118 18 H -0.040712 19 H 0.522068 Mulliken charges: 1 1 C -0.166331 2 O -0.422534 3 C 0.634231 4 C 0.196546 5 C -0.321960 6 C -0.090347 7 C 0.449010 8 C -0.392388 9 F -0.197032 10 N 0.267240 11 O -0.088957 12 O -0.121734 13 H 0.230085 14 H 0.185393 15 H 0.155795 16 H 0.169525 17 H 0.185744 18 H 0.164106 19 H 0.163609 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.347127 2 O -0.422534 3 C 0.634231 4 C 0.366071 5 C -0.166165 6 C 0.095046 7 C 0.679095 8 C -0.392388 9 F -0.197032 10 N 0.267240 11 O -0.088957 12 O -0.121734 APT charges: 1 1 C 0.513378 2 O -0.831066 3 C 0.365656 4 C 0.289059 5 C -0.163634 6 C 0.059764 7 C -0.436750 8 C 0.709917 9 F -0.478652 10 N 1.596874 11 O -0.659439 12 O -0.574050 13 H 0.208701 14 H 0.122288 15 H 0.104925 16 H 0.120299 17 H 0.062963 18 H -0.004964 19 H -0.005267 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.566110 2 O -0.831066 3 C 0.365656 4 C 0.409358 5 C -0.058709 6 C 0.182051 7 C -0.228049 8 C 0.709917 9 F -0.478652 10 N 1.596874 11 O -0.659439 12 O -0.574050 Electronic spatial extent (au): = 2036.4561 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1639 Y= 4.9797 Z= 1.1711 Tot= 6.5960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6158 YY= -54.4458 ZZ= -63.0680 XY= -0.7162 XZ= 6.7953 YZ= -1.8740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4274 YY= -1.4026 ZZ= -10.0248 XY= -0.7162 XZ= 6.7953 YZ= -1.8740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -85.5768 YYY= 14.0663 ZZZ= 4.4129 XYY= 1.1899 XXY= -1.0663 XXZ= -5.3925 XZZ= 3.7747 YZZ= -6.9924 YYZ= -1.8505 XYZ= -0.8678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1404.1497 YYYY= -504.9458 ZZZZ= -156.0865 XXXY= 25.7891 XXXZ= 42.2954 YYYX= 1.6616 YYYZ= -15.6325 ZZZX= 5.1191 ZZZY= -8.3015 XXYY= -346.7057 XXZZ= -297.8060 YYZZ= -133.1230 XXYZ= -3.1932 YYXZ= 8.5270 ZZXY= 0.5716 N-N= 7.169752435088D+02 E-N=-2.944547083352D+03 KE= 6.486962295853D+02 Exact polarizability: 149.578 -0.808 110.553 3.549 1.333 66.746 Approx polarizability: 240.883 2.223 224.397 13.247 1.496 114.576 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 --- -5.0107 -2.4313 -0.0013 -0.0008 0.0007 2.2661 Low frequencies --- 42.6179 54.4284 104.2149 Diagonal vibrational polarizability: 116.5302062 26.0767587 23.4209688 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 -- 42.6171 54.4282 104.2148 Red. masses -- 9.8359 7.0391 3.8946 Frc consts -- 0.0105 0.0123 0.0249 IR Inten -- 1.2878 4.7709 4.1307 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.10 -0.19 -0.10 0.02 0.29 0.05 -0.08 -0.22 2 8 0.06 -0.04 0.01 -0.04 -0.00 0.07 -0.04 0.03 0.22 3 6 0.05 -0.03 0.03 -0.03 -0.01 -0.03 -0.04 0.04 0.13 4 6 0.06 -0.04 -0.08 -0.03 -0.02 -0.08 -0.07 0.05 0.18 5 6 0.04 -0.02 -0.05 -0.03 -0.01 -0.15 -0.04 0.04 0.03 6 6 0.02 0.01 0.07 -0.02 0.00 -0.15 0.00 0.03 -0.14 7 6 0.02 0.03 0.13 -0.01 0.01 -0.09 0.02 0.03 -0.10 8 6 0.02 0.02 0.17 -0.00 -0.01 -0.11 0.01 0.03 -0.03 9 9 0.03 0.04 0.26 0.02 -0.02 -0.15 0.04 0.02 -0.10 10 7 -0.09 0.03 -0.07 0.05 0.01 0.09 0.01 -0.03 0.01 11 8 0.01 -0.27 0.07 0.07 -0.18 0.37 0.03 -0.09 0.06 12 8 -0.29 0.35 -0.33 0.10 0.19 -0.12 0.01 -0.04 0.00 13 1 0.13 0.00 0.07 -0.13 0.10 -0.02 -0.03 0.13 -0.06 14 1 0.01 0.03 0.10 -0.02 0.01 -0.16 0.02 0.02 -0.25 15 1 0.04 -0.04 -0.13 -0.03 -0.02 -0.19 -0.07 0.04 0.05 16 1 0.08 -0.08 -0.19 -0.04 -0.02 -0.06 -0.11 0.06 0.32 17 1 0.11 -0.10 -0.19 -0.12 0.04 0.42 0.10 -0.12 -0.36 18 1 0.00 -0.03 -0.31 0.05 0.04 0.34 -0.23 -0.05 -0.39 19 1 0.22 -0.19 -0.23 -0.27 0.01 0.27 0.34 -0.16 -0.24 4 5 6 A A A Frequencies -- 133.3648 166.4544 207.2924 Red. masses -- 4.1728 4.9186 2.6741 Frc consts -- 0.0437 0.0803 0.0677 IR Inten -- 7.3848 0.4679 4.4039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.10 -0.08 -0.03 0.11 -0.04 0.05 0.20 -0.02 2 8 -0.11 0.06 0.23 -0.06 0.00 -0.08 -0.03 -0.01 -0.00 3 6 -0.02 -0.03 0.06 -0.03 -0.04 -0.01 0.02 -0.08 0.05 4 6 0.06 -0.06 -0.13 -0.06 -0.01 0.14 0.00 -0.08 0.01 5 6 0.06 -0.08 -0.09 -0.04 -0.03 0.04 -0.02 -0.05 -0.09 6 6 0.00 -0.09 0.08 -0.00 -0.07 -0.13 -0.02 -0.00 -0.06 7 6 -0.02 -0.09 0.06 -0.01 -0.07 -0.10 -0.00 0.01 0.02 8 6 -0.03 -0.07 0.02 -0.03 -0.05 0.00 0.03 -0.06 0.03 9 9 -0.06 -0.09 -0.03 -0.10 -0.01 0.26 0.15 -0.06 -0.04 10 7 0.04 0.06 -0.02 0.10 0.01 -0.07 -0.06 0.03 0.05 11 8 -0.02 0.17 -0.01 0.04 0.07 0.05 -0.05 0.03 0.00 12 8 0.11 0.08 -0.06 0.22 0.03 -0.14 -0.09 0.03 0.05 13 1 0.01 -0.17 0.03 0.01 -0.03 -0.11 -0.02 0.08 0.04 14 1 0.01 -0.10 0.16 0.02 -0.11 -0.27 -0.02 0.01 -0.09 15 1 0.11 -0.10 -0.18 -0.05 -0.02 0.10 -0.05 -0.06 -0.16 16 1 0.10 -0.07 -0.28 -0.10 0.03 0.35 -0.01 -0.11 0.03 17 1 -0.12 0.19 0.17 -0.01 0.09 -0.42 0.01 0.22 -0.49 18 1 0.02 0.41 -0.39 -0.12 -0.15 0.19 -0.02 -0.08 0.24 19 1 0.16 -0.28 -0.22 0.06 0.47 0.11 0.23 0.61 0.16 7 8 9 A A A Frequencies -- 217.7997 261.5734 323.7598 Red. masses -- 1.6208 4.2238 6.2678 Frc consts -- 0.0453 0.1703 0.3871 IR Inten -- 2.7121 28.2544 33.9286 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.02 -0.05 0.06 -0.01 0.10 0.05 0.00 2 8 -0.02 -0.02 -0.05 -0.08 0.01 0.08 0.08 -0.06 -0.14 3 6 0.00 -0.05 -0.02 -0.05 -0.01 -0.01 -0.03 0.04 0.20 4 6 -0.03 -0.04 0.04 -0.06 -0.04 -0.16 -0.14 0.02 0.15 5 6 -0.07 0.01 0.06 -0.13 0.02 0.04 -0.07 -0.04 -0.20 6 6 -0.04 0.02 -0.03 -0.13 0.09 0.19 -0.09 -0.01 -0.05 7 6 -0.00 0.02 -0.04 -0.05 0.08 0.04 -0.04 0.06 0.24 8 6 0.02 -0.02 -0.01 -0.01 0.06 0.02 -0.04 0.06 0.25 9 9 0.09 -0.00 0.04 0.10 0.06 0.01 -0.16 -0.04 -0.14 10 7 -0.00 -0.01 -0.01 0.13 -0.06 -0.11 0.15 -0.02 -0.03 11 8 0.01 -0.03 0.01 0.13 -0.14 -0.04 0.15 -0.05 -0.09 12 8 -0.00 -0.02 0.00 0.11 -0.09 -0.04 0.05 0.02 -0.01 13 1 -0.01 0.06 -0.03 0.08 -0.07 -0.05 0.20 0.09 0.13 14 1 -0.05 0.04 -0.05 -0.21 0.20 0.42 -0.11 0.03 -0.16 15 1 -0.12 0.01 0.12 -0.17 0.03 0.11 -0.00 -0.10 -0.50 16 1 -0.05 -0.06 0.06 -0.02 -0.10 -0.34 -0.15 -0.03 0.13 17 1 -0.18 0.27 0.47 -0.01 0.02 -0.34 -0.03 0.15 0.18 18 1 0.31 0.49 -0.29 -0.18 -0.14 0.13 0.29 0.17 -0.02 19 1 -0.06 -0.33 -0.21 0.08 0.31 0.10 0.01 -0.04 -0.04 10 11 12 A A A Frequencies -- 329.9534 366.1878 441.0561 Red. masses -- 5.5756 9.4274 3.1919 Frc consts -- 0.3576 0.7448 0.3658 IR Inten -- 3.6130 7.4945 17.7331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 -0.09 -0.06 -0.23 -0.01 -0.05 0.07 0.01 0.02 2 8 -0.15 0.09 -0.15 -0.17 0.04 0.02 0.02 -0.04 0.06 3 6 -0.11 0.02 0.09 -0.02 -0.10 -0.15 0.01 -0.01 -0.17 4 6 0.05 0.04 0.11 -0.01 -0.07 0.07 -0.07 0.05 0.14 5 6 0.14 -0.04 -0.09 0.01 -0.07 -0.01 0.05 -0.06 -0.18 6 6 0.11 -0.04 0.00 0.04 -0.00 -0.01 -0.02 -0.02 0.13 7 6 -0.05 0.01 0.11 0.12 0.01 0.02 -0.07 -0.01 0.10 8 6 -0.06 0.04 0.13 0.05 -0.09 -0.20 0.01 0.03 -0.18 9 9 0.27 0.02 -0.00 -0.07 -0.04 0.05 0.04 0.09 0.03 10 7 0.01 -0.04 -0.03 0.19 0.15 0.15 -0.01 -0.02 -0.03 11 8 -0.04 0.03 0.01 0.38 -0.08 -0.21 -0.04 -0.00 0.01 12 8 0.06 -0.02 -0.05 -0.19 0.20 0.23 0.01 -0.03 -0.02 13 1 0.06 -0.08 0.04 -0.16 0.06 0.15 -0.09 -0.26 0.05 14 1 0.14 -0.09 -0.05 0.02 0.05 -0.04 -0.05 0.00 0.29 15 1 0.20 -0.07 -0.25 -0.03 -0.07 0.00 0.11 -0.08 -0.29 16 1 0.08 0.10 0.11 -0.07 0.01 0.37 -0.18 0.19 0.66 17 1 -0.15 -0.21 0.12 -0.16 -0.07 -0.03 -0.00 0.07 0.02 18 1 -0.33 -0.08 -0.09 -0.30 -0.02 -0.08 0.10 0.06 -0.02 19 1 -0.47 -0.19 -0.11 -0.22 -0.06 -0.06 0.15 -0.02 0.01 13 14 15 A A A Frequencies -- 479.8477 540.9496 584.3648 Red. masses -- 7.5876 5.6642 6.2324 Frc consts -- 1.0293 0.9766 1.2539 IR Inten -- 5.9861 9.0160 12.2341 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.01 -0.08 0.01 -0.02 0.06 -0.01 0.00 2 8 -0.10 -0.30 0.00 -0.06 -0.09 -0.03 0.06 0.02 -0.11 3 6 -0.21 -0.08 0.07 0.01 -0.13 0.10 -0.11 0.14 0.34 4 6 -0.02 -0.14 -0.03 0.18 -0.13 0.12 -0.09 0.09 -0.02 5 6 0.11 -0.23 0.12 0.10 0.09 -0.14 0.01 -0.07 -0.12 6 6 0.22 -0.03 -0.01 0.10 0.31 0.12 -0.10 -0.12 0.17 7 6 0.14 0.01 -0.05 0.05 0.16 -0.13 0.05 -0.16 -0.31 8 6 -0.06 0.24 0.00 0.03 -0.06 0.01 -0.02 -0.03 -0.13 9 9 -0.05 0.31 -0.08 -0.14 -0.08 0.00 0.06 0.02 0.07 10 7 -0.01 -0.01 0.04 -0.07 0.11 -0.13 -0.01 0.15 -0.05 11 8 -0.00 0.03 -0.00 -0.04 -0.05 0.07 0.07 -0.03 0.03 12 8 0.00 0.02 -0.01 0.04 -0.08 0.01 -0.05 0.01 0.10 13 1 -0.00 -0.08 0.00 0.16 0.07 -0.20 -0.13 -0.33 -0.25 14 1 0.17 0.05 -0.10 0.05 0.36 0.45 -0.13 -0.09 0.40 15 1 0.04 -0.24 0.14 -0.17 0.06 -0.22 0.19 -0.08 -0.21 16 1 0.15 0.06 -0.25 0.12 -0.13 0.28 -0.02 0.07 -0.24 17 1 -0.27 0.27 -0.12 -0.12 0.04 -0.01 0.06 -0.01 0.05 18 1 0.24 0.11 0.04 -0.02 0.02 -0.02 0.11 -0.01 0.02 19 1 0.20 0.13 0.03 -0.06 -0.00 -0.02 -0.02 -0.01 -0.01 16 17 18 A A A Frequencies -- 604.5241 665.1708 722.6496 Red. masses -- 5.0897 4.8832 2.0667 Frc consts -- 1.0959 1.2730 0.6359 IR Inten -- 25.4731 77.4003 17.0639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 -0.03 -0.00 0.00 -0.01 0.00 -0.00 0.00 2 8 0.03 0.21 -0.02 0.00 -0.02 -0.03 -0.02 -0.04 0.02 3 6 0.13 -0.00 -0.02 -0.03 0.02 0.13 -0.02 0.01 -0.11 4 6 -0.11 -0.14 0.02 0.01 0.00 -0.00 -0.04 0.07 -0.04 5 6 -0.12 -0.22 -0.04 -0.00 0.07 -0.09 0.04 -0.00 -0.07 6 6 -0.05 -0.01 0.05 -0.01 0.12 0.03 0.01 -0.04 -0.04 7 6 0.31 -0.05 0.01 0.05 -0.02 -0.06 0.05 -0.04 -0.10 8 6 0.19 0.07 0.05 0.02 -0.04 -0.09 -0.06 0.02 0.19 9 9 -0.06 0.08 -0.03 -0.00 -0.01 0.03 0.02 -0.04 -0.02 10 7 -0.06 -0.02 0.01 0.00 -0.29 0.31 0.02 0.00 -0.00 11 8 -0.08 0.02 0.05 -0.04 0.05 -0.14 0.02 0.02 0.02 12 8 0.00 -0.04 -0.04 0.06 0.07 -0.13 -0.03 0.01 0.02 13 1 0.35 0.02 0.00 -0.42 0.30 0.21 0.16 0.17 -0.10 14 1 -0.24 0.28 0.14 -0.11 0.23 0.53 -0.12 0.09 0.62 15 1 -0.17 -0.22 0.02 -0.11 0.11 0.10 -0.00 0.11 0.50 16 1 -0.20 -0.21 0.18 -0.03 -0.02 0.07 -0.11 0.20 0.35 17 1 0.14 -0.16 0.07 -0.02 0.02 0.01 -0.06 0.04 -0.01 18 1 -0.26 -0.03 -0.05 0.03 0.01 0.00 0.04 0.02 -0.00 19 1 -0.24 -0.04 -0.06 -0.01 0.00 -0.01 0.05 0.00 0.01 19 20 21 A A A Frequencies -- 766.6786 797.6166 839.1925 Red. masses -- 3.9464 10.3512 6.2222 Frc consts -- 1.3667 3.8800 2.5817 IR Inten -- 77.4193 229.0432 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.02 0.09 -0.02 0.03 -0.16 0.04 -0.04 2 8 -0.04 -0.15 0.03 0.02 0.11 -0.00 0.01 -0.12 0.03 3 6 -0.04 0.05 -0.07 -0.02 -0.01 -0.07 0.16 -0.09 -0.00 4 6 -0.16 0.20 -0.04 0.02 -0.07 0.01 0.22 -0.06 0.09 5 6 -0.00 0.12 0.01 0.02 -0.12 0.00 -0.01 0.29 -0.06 6 6 -0.00 0.07 0.07 0.01 -0.03 -0.00 -0.28 -0.20 0.02 7 6 0.27 -0.08 0.06 -0.08 -0.00 -0.02 0.03 -0.17 -0.05 8 6 0.07 -0.04 0.01 -0.13 -0.00 0.11 0.07 0.06 0.09 9 9 0.02 -0.10 0.02 0.02 0.04 -0.02 -0.02 0.20 -0.05 10 7 -0.09 0.04 0.03 -0.37 0.29 0.15 -0.03 0.02 0.03 11 8 -0.03 -0.04 -0.02 -0.04 -0.32 -0.26 0.01 -0.02 -0.02 12 8 0.07 -0.01 -0.01 0.40 0.11 0.08 0.02 0.02 0.01 13 1 0.28 -0.10 0.06 -0.33 0.26 0.16 0.05 0.05 -0.02 14 1 0.04 0.07 -0.47 0.03 -0.08 0.10 -0.12 -0.47 0.03 15 1 0.26 0.06 -0.40 -0.05 -0.10 0.15 0.15 0.29 -0.16 16 1 -0.08 0.23 -0.23 -0.00 0.01 0.17 0.08 -0.35 0.08 17 1 -0.22 0.13 -0.08 0.17 -0.08 0.05 -0.18 0.06 -0.05 18 1 0.06 0.05 0.01 0.01 -0.04 0.01 -0.09 0.04 -0.02 19 1 0.06 0.06 0.01 0.02 -0.04 0.01 -0.08 0.04 -0.04 22 23 24 A A A Frequencies -- 845.9772 962.9935 980.5757 Red. masses -- 3.0687 1.8235 2.8896 Frc consts -- 1.2940 0.9963 1.6370 IR Inten -- 18.5161 9.8551 9.4405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.02 0.09 -0.03 0.03 -0.17 0.07 -0.05 2 8 0.01 -0.06 -0.01 -0.06 0.04 -0.03 0.14 -0.08 0.04 3 6 -0.01 0.03 0.16 -0.06 -0.01 0.05 0.08 0.04 0.06 4 6 -0.00 0.03 -0.09 0.06 -0.06 -0.12 -0.01 0.02 -0.15 5 6 0.01 0.03 -0.02 -0.02 0.07 -0.03 0.01 -0.09 0.03 6 6 0.01 -0.07 -0.15 -0.01 0.06 0.04 0.01 -0.00 0.10 7 6 0.02 0.02 0.22 0.06 -0.09 0.03 -0.11 0.10 -0.08 8 6 0.11 -0.03 -0.17 -0.06 -0.00 0.01 0.06 0.02 0.04 9 9 -0.01 0.00 0.02 0.01 0.02 -0.01 -0.01 -0.03 -0.00 10 7 -0.04 0.08 -0.07 0.00 -0.00 0.01 0.01 -0.02 0.02 11 8 -0.03 -0.03 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 12 8 0.03 -0.03 0.01 -0.01 -0.00 -0.00 0.01 0.02 0.00 13 1 0.07 0.10 0.20 0.07 -0.39 -0.02 -0.12 0.09 -0.08 14 1 -0.11 0.05 0.43 0.08 -0.01 -0.46 0.15 -0.17 -0.44 15 1 -0.05 0.17 0.69 -0.19 0.12 0.22 0.08 -0.09 0.03 16 1 -0.07 0.07 0.18 -0.16 0.02 0.64 -0.18 0.22 0.65 17 1 -0.10 0.04 -0.02 0.07 -0.02 0.04 -0.12 0.03 -0.02 18 1 -0.01 0.03 -0.01 0.03 -0.03 -0.00 -0.10 0.06 -0.02 19 1 -0.02 0.02 -0.02 0.05 -0.03 0.02 -0.07 0.04 -0.05 25 26 27 A A A Frequencies -- 1015.8301 1045.1131 1094.5484 Red. masses -- 1.4292 1.8864 2.0656 Frc consts -- 0.8689 1.2140 1.4580 IR Inten -- 4.1467 25.2170 14.5581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 0.07 -0.04 0.02 -0.05 -0.01 -0.01 2 8 0.04 -0.01 0.02 -0.09 0.02 -0.02 0.06 -0.03 0.02 3 6 0.03 0.00 -0.02 -0.03 -0.02 0.00 -0.03 0.08 -0.02 4 6 -0.04 0.01 0.08 0.05 0.03 0.02 0.20 0.04 0.04 5 6 0.02 -0.02 -0.13 0.04 -0.05 -0.05 -0.06 -0.11 0.00 6 6 0.02 0.04 0.05 -0.11 -0.07 0.11 -0.10 0.02 -0.04 7 6 -0.03 -0.02 -0.00 0.05 0.11 -0.02 0.03 -0.03 0.02 8 6 -0.00 0.00 0.01 0.04 -0.00 -0.02 -0.08 -0.00 -0.02 9 9 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.01 10 7 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 8 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.01 0.01 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 13 1 -0.01 -0.31 -0.06 0.01 0.73 0.11 0.06 -0.13 -0.01 14 1 0.11 -0.05 -0.33 -0.02 -0.16 -0.40 -0.39 0.47 -0.15 15 1 -0.23 0.14 0.69 0.15 0.03 0.34 -0.27 -0.14 -0.01 16 1 0.06 -0.13 -0.42 0.13 0.16 -0.03 0.42 0.43 0.00 17 1 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.13 0.05 -0.04 18 1 -0.02 0.01 0.00 0.07 -0.02 0.01 0.08 0.04 0.00 19 1 -0.04 0.01 -0.01 0.05 -0.01 0.03 0.07 0.04 0.02 28 29 30 A A A Frequencies -- 1105.0294 1165.0188 1193.2145 Red. masses -- 1.5595 1.2589 1.1548 Frc consts -- 1.1220 1.0068 0.9687 IR Inten -- 197.8470 1.1597 4.5953 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.03 0.02 0.13 0.02 0.02 0.00 2 8 -0.05 0.00 -0.01 0.01 -0.01 -0.06 -0.03 -0.01 -0.00 3 6 0.00 -0.02 0.02 -0.00 -0.00 -0.00 0.03 -0.03 0.01 4 6 0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 5 6 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.05 -0.01 0.01 6 6 -0.03 -0.04 -0.02 -0.00 0.00 0.00 -0.04 -0.00 -0.02 7 6 -0.04 0.10 -0.02 0.00 -0.00 -0.00 -0.00 0.04 -0.02 8 6 0.05 0.02 -0.03 -0.00 0.00 0.00 0.02 0.01 0.03 9 9 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 10 7 0.01 -0.06 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 8 -0.05 -0.02 -0.03 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 12 8 0.03 0.07 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.77 -0.35 -0.46 -0.00 0.00 0.00 -0.37 -0.34 0.08 14 1 -0.06 -0.01 0.04 -0.00 0.00 -0.00 -0.33 0.45 -0.14 15 1 0.13 0.00 0.03 -0.00 0.00 0.00 0.58 0.06 0.13 16 1 0.04 0.05 -0.01 0.01 -0.00 -0.03 -0.07 -0.10 0.00 17 1 -0.01 0.01 -0.00 0.06 -0.05 -0.28 0.10 -0.05 0.03 18 1 0.01 -0.01 -0.00 -0.52 0.25 -0.34 -0.08 -0.03 -0.00 19 1 0.02 -0.01 0.01 0.59 -0.31 0.02 -0.08 -0.03 -0.02 31 32 33 A A A Frequencies -- 1199.6245 1230.2206 1287.2935 Red. masses -- 1.4353 1.6556 4.0808 Frc consts -- 1.2170 1.4763 3.9843 IR Inten -- 28.3282 110.6058 26.3898 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.14 -0.02 0.05 0.02 0.01 -0.03 0.02 -0.01 2 8 0.04 -0.06 0.02 -0.09 -0.03 -0.02 0.09 0.02 0.02 3 6 -0.05 -0.03 -0.00 0.05 -0.05 0.02 -0.18 0.06 -0.06 4 6 0.00 -0.00 0.00 0.01 0.07 -0.01 0.05 -0.12 0.03 5 6 0.01 0.01 -0.00 -0.05 -0.01 -0.01 0.00 0.07 -0.01 6 6 -0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.06 -0.12 -0.01 7 6 0.02 -0.01 0.01 -0.01 0.01 -0.02 0.17 0.19 -0.01 8 6 -0.07 -0.00 -0.03 0.14 0.06 0.05 -0.05 0.25 -0.04 9 9 0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.01 -0.17 0.03 10 7 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.02 -0.01 11 8 0.01 0.01 0.00 -0.03 -0.01 -0.01 -0.04 -0.01 -0.00 12 8 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 0.01 0.01 13 1 0.23 0.18 -0.05 -0.40 -0.30 0.10 -0.38 -0.45 0.13 14 1 -0.02 0.02 -0.02 0.14 -0.23 0.11 0.12 -0.44 0.15 15 1 0.01 0.02 -0.00 -0.40 -0.05 -0.08 -0.09 0.06 -0.02 16 1 0.04 0.08 -0.01 0.25 0.52 -0.04 -0.06 -0.34 0.05 17 1 0.62 -0.31 0.20 0.19 -0.09 0.06 0.03 -0.03 0.01 18 1 -0.40 -0.11 0.03 -0.14 -0.06 -0.00 0.07 0.02 0.03 19 1 -0.36 -0.15 -0.15 -0.13 -0.06 -0.04 0.08 0.01 -0.00 34 35 36 A A A Frequencies -- 1316.8074 1344.2185 1425.0537 Red. masses -- 2.3528 4.3233 6.1605 Frc consts -- 2.4037 4.6026 7.3710 IR Inten -- 369.0765 55.1435 169.9560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.01 0.06 0.01 0.01 0.02 -0.00 0.00 2 8 0.09 0.08 0.01 -0.09 -0.08 -0.01 -0.04 0.00 -0.01 3 6 -0.09 -0.17 0.01 0.11 0.16 -0.01 -0.05 -0.00 -0.00 4 6 -0.07 -0.06 -0.01 0.07 0.07 0.00 0.00 -0.04 0.01 5 6 0.02 0.04 -0.00 -0.03 -0.08 0.01 0.06 0.01 0.01 6 6 -0.06 0.03 -0.03 -0.03 -0.03 -0.02 0.01 0.04 0.01 7 6 0.00 0.04 0.01 0.01 0.16 0.01 -0.22 -0.25 0.00 8 6 0.02 -0.04 0.02 -0.04 -0.07 0.02 0.21 0.42 -0.05 9 9 -0.01 0.03 -0.01 0.00 0.01 -0.00 -0.00 -0.16 0.03 10 7 -0.08 0.03 0.07 -0.17 0.06 0.14 -0.14 0.05 0.07 11 8 0.10 0.04 0.02 0.19 0.08 0.03 0.15 0.05 0.01 12 8 -0.02 -0.07 -0.07 -0.03 -0.15 -0.15 -0.02 -0.07 -0.06 13 1 0.07 -0.25 -0.07 0.09 -0.45 -0.13 0.35 0.38 -0.14 14 1 0.09 -0.21 0.09 0.13 -0.31 0.15 -0.22 0.42 -0.13 15 1 0.33 0.08 0.06 -0.16 -0.11 -0.01 -0.05 -0.00 -0.02 16 1 0.31 0.66 -0.05 -0.19 -0.43 0.03 -0.05 -0.14 0.02 17 1 0.04 -0.08 0.03 -0.07 0.10 -0.04 -0.03 0.03 -0.00 18 1 0.21 0.06 0.03 -0.22 -0.06 -0.03 0.02 -0.06 0.06 19 1 0.20 0.07 0.04 -0.22 -0.07 -0.04 0.04 -0.06 -0.02 37 38 39 A A A Frequencies -- 1437.1048 1459.3174 1477.7377 Red. masses -- 2.5807 3.4692 1.2069 Frc consts -- 3.1403 4.3529 1.5528 IR Inten -- 98.5877 196.9954 14.9027 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.01 0.02 -0.01 -0.07 0.04 -0.02 2 8 -0.02 -0.04 0.00 -0.01 -0.01 0.00 -0.04 -0.00 -0.01 3 6 -0.06 0.19 -0.05 -0.12 0.16 -0.06 -0.00 0.02 -0.00 4 6 0.02 -0.13 0.03 -0.09 -0.13 -0.00 0.04 0.05 0.00 5 6 -0.01 -0.07 0.01 0.27 0.07 0.05 -0.04 -0.03 -0.00 6 6 -0.11 0.19 -0.06 -0.08 -0.06 -0.01 0.00 0.02 -0.00 7 6 -0.02 -0.08 0.01 -0.04 0.04 -0.02 -0.00 -0.01 0.00 8 6 0.09 -0.03 0.02 0.17 -0.15 0.07 0.02 -0.01 0.01 9 9 0.01 -0.00 0.00 -0.01 0.04 -0.01 -0.00 0.01 -0.00 10 7 0.03 -0.01 -0.02 0.01 0.02 0.02 0.00 -0.00 -0.00 11 8 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 12 8 0.00 0.02 0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.00 13 1 0.01 0.00 0.01 -0.04 -0.09 -0.04 -0.01 -0.01 0.00 14 1 0.30 -0.48 0.15 -0.31 0.27 -0.14 0.06 -0.07 0.03 15 1 0.63 -0.00 0.15 -0.70 -0.05 -0.15 0.07 -0.02 0.02 16 1 0.16 0.09 0.02 -0.01 0.03 -0.00 -0.08 -0.17 0.01 17 1 -0.06 0.08 -0.03 0.15 -0.10 0.05 0.33 -0.26 0.12 18 1 -0.15 -0.04 -0.03 0.08 -0.03 0.09 0.42 -0.16 0.40 19 1 -0.15 -0.04 -0.02 0.10 -0.06 -0.03 0.54 -0.26 -0.10 40 41 42 A A A Frequencies -- 1490.6618 1499.6945 1598.1746 Red. masses -- 1.0680 1.0453 3.7550 Frc consts -- 1.3983 1.3851 5.6508 IR Inten -- 30.6456 16.5156 236.6720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.01 -0.01 -0.05 0.03 -0.00 0.01 2 8 -0.02 -0.02 -0.00 0.00 -0.00 -0.01 0.09 0.04 0.01 3 6 0.01 0.03 -0.00 0.00 0.00 -0.00 -0.24 -0.19 -0.02 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.11 0.25 -0.02 5 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.06 -0.11 0.03 6 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.10 0.10 -0.04 7 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.00 8 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.14 -0.05 0.04 9 9 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.03 -0.01 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 12 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.07 0.00 14 1 0.02 -0.02 0.01 0.00 -0.00 0.00 0.07 -0.21 0.06 15 1 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.17 -0.16 -0.00 16 1 -0.03 -0.08 0.01 0.00 -0.01 -0.02 -0.37 -0.63 0.03 17 1 0.38 -0.34 0.10 -0.13 0.11 0.70 -0.11 0.11 -0.05 18 1 0.20 0.45 -0.38 -0.41 -0.22 0.00 -0.16 0.03 -0.12 19 1 0.01 0.53 0.23 0.39 0.31 0.12 -0.20 0.06 0.02 43 44 45 A A A Frequencies -- 1635.5460 1701.6495 3029.6774 Red. masses -- 6.6993 13.6908 1.0808 Frc consts -- 10.5586 23.3570 5.8451 IR Inten -- 62.8952 326.7116 43.7725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.04 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.28 -0.10 0.09 0.06 -0.03 0.02 0.00 -0.00 -0.00 4 6 -0.12 0.04 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 0.00 5 6 0.37 -0.10 0.10 0.02 -0.02 0.01 0.00 -0.00 -0.00 6 6 -0.29 0.19 -0.10 -0.02 0.03 -0.02 0.00 0.00 -0.00 7 6 0.08 -0.03 0.03 -0.02 -0.04 -0.01 -0.03 0.01 -0.07 8 6 -0.24 0.14 -0.08 -0.06 0.09 -0.01 -0.00 0.00 -0.00 9 9 0.01 -0.04 0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 10 7 -0.01 -0.05 -0.05 0.51 0.49 0.38 0.00 -0.00 -0.00 11 8 0.01 0.00 0.00 -0.33 -0.15 -0.08 -0.00 0.00 0.00 12 8 0.01 0.03 0.03 -0.10 -0.26 -0.25 -0.00 0.00 0.00 13 1 0.02 -0.04 0.03 0.20 -0.02 -0.09 0.40 -0.16 0.90 14 1 0.05 -0.42 0.08 0.06 -0.09 0.02 -0.01 -0.00 0.00 15 1 -0.43 -0.23 -0.05 -0.01 -0.02 0.01 0.00 -0.00 -0.00 16 1 -0.13 0.06 -0.05 -0.01 0.01 -0.00 0.00 -0.00 0.00 17 1 0.02 -0.05 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 18 1 0.10 -0.01 0.06 0.01 -0.00 0.01 0.00 -0.01 -0.01 19 1 0.12 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 46 47 48 A A A Frequencies -- 3036.6891 3115.2257 3176.0820 Red. masses -- 1.0327 1.1094 1.1027 Frc consts -- 5.6110 6.3436 6.5538 IR Inten -- 13.5962 8.3223 0.2710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.01 0.02 -0.02 -0.09 -0.04 -0.08 0.01 2 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 9 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 16 1 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.06 -0.03 0.02 17 1 0.19 0.26 -0.01 0.01 0.00 -0.02 0.57 0.76 -0.02 18 1 0.21 -0.46 -0.45 -0.20 0.48 0.46 -0.07 0.13 0.15 19 1 -0.04 -0.24 0.61 -0.05 -0.28 0.65 0.01 0.07 -0.20 49 50 51 A A A Frequencies -- 3194.4653 3202.2060 3212.0195 Red. masses -- 1.0896 1.0903 1.0981 Frc consts -- 6.5511 6.5873 6.6750 IR Inten -- 2.2678 12.0421 16.7904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.06 0.03 -0.02 0.04 -0.02 0.01 0.01 -0.01 0.00 5 6 0.01 -0.05 0.01 0.00 -0.05 0.01 0.01 -0.05 0.01 6 6 0.02 0.01 0.00 0.04 0.03 0.00 -0.06 -0.03 -0.01 7 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 14 1 -0.22 -0.14 -0.02 -0.49 -0.32 -0.04 0.64 0.41 0.05 15 1 -0.04 0.54 -0.11 -0.04 0.54 -0.11 -0.05 0.60 -0.13 16 1 0.67 -0.35 0.23 -0.49 0.25 -0.17 -0.16 0.08 -0.05 17 1 -0.03 -0.04 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 18 1 0.01 -0.02 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.00 19 1 -0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 9 and mass 18.99840 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 172.04100 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1026.696869 2685.152002 3373.042533 X 0.999884 0.002625 0.014996 Y -0.002693 0.999986 0.004524 Z -0.014984 -0.004564 0.999877 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08436 0.03226 0.02568 Rotational constants (GHZ): 1.75781 0.67212 0.53505 Zero-point vibrational energy 359642.1 (Joules/Mol) 85.95653 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.32 78.31 149.94 191.88 239.49 (Kelvin) 298.25 313.37 376.35 465.82 474.73 526.86 634.58 690.39 778.31 840.77 869.78 957.03 1039.73 1103.08 1147.59 1207.41 1217.17 1385.53 1410.83 1461.55 1503.68 1574.81 1589.89 1676.20 1716.77 1725.99 1770.01 1852.13 1894.59 1934.03 2050.33 2067.67 2099.63 2126.13 2144.73 2157.73 2299.42 2353.19 2448.29 4359.03 4369.12 4482.11 4569.67 4596.12 4607.26 4621.38 Zero-point correction= 0.136980 (Hartree/Particle) Thermal correction to Energy= 0.148081 Thermal correction to Enthalpy= 0.149026 Thermal correction to Gibbs Free Energy= 0.099086 Sum of electronic and zero-point Energies= -650.841396 Sum of electronic and thermal Energies= -650.830296 Sum of electronic and thermal Enthalpies= -650.829351 Sum of electronic and thermal Free Energies= -650.879291 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.922 39.941 105.107 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.335 Rotational 0.889 2.981 30.609 Vibrational 91.145 33.979 33.162 Vibration 1 0.595 1.980 5.134 Vibration 2 0.596 1.976 4.650 Vibration 3 0.605 1.946 3.374 Vibration 4 0.613 1.920 2.897 Vibration 5 0.624 1.884 2.475 Vibration 6 0.641 1.829 2.067 Vibration 7 0.646 1.814 1.977 Vibration 8 0.669 1.743 1.651 Vibration 9 0.708 1.628 1.291 Vibration 10 0.713 1.616 1.260 Vibration 11 0.739 1.542 1.096 Vibration 12 0.801 1.381 0.823 Vibration 13 0.836 1.295 0.710 Vibration 14 0.896 1.160 0.563 Vibration 15 0.941 1.065 0.477 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.265268D-45 -45.576315 -104.943343 Total V=0 0.269316D+18 17.430261 40.134660 Vib (Bot) 0.273982D-59 -59.562279 -137.147215 Vib (Bot) 1 0.485392D+01 0.686092 1.579786 Vib (Bot) 2 0.379638D+01 0.579369 1.334047 Vib (Bot) 3 0.196764D+01 0.293945 0.676833 Vib (Bot) 4 0.152732D+01 0.183931 0.423516 Vib (Bot) 5 0.121208D+01 0.083532 0.192341 Vib (Bot) 6 0.959178D+00 -0.018101 -0.041679 Vib (Bot) 7 0.909024D+00 -0.041425 -0.095384 Vib (Bot) 8 0.741975D+00 -0.129611 -0.298440 Vib (Bot) 9 0.579312D+00 -0.237087 -0.545914 Vib (Bot) 10 0.566296D+00 -0.246956 -0.568638 Vib (Bot) 11 0.498463D+00 -0.302367 -0.696227 Vib (Bot) 12 0.391618D+00 -0.407138 -0.937469 Vib (Bot) 13 0.348586D+00 -0.457690 -1.053870 Vib (Bot) 14 0.292619D+00 -0.533697 -1.228882 Vib (Bot) 15 0.259624D+00 -0.585655 -1.348520 Vib (Bot) 16 0.245853D+00 -0.609324 -1.403020 Vib (V=0) 0.278162D+04 3.444298 7.930788 Vib (V=0) 1 0.537960D+01 0.730750 1.682614 Vib (V=0) 2 0.432916D+01 0.636404 1.465374 Vib (V=0) 3 0.253017D+01 0.403150 0.928287 Vib (V=0) 4 0.210708D+01 0.323682 0.745304 Vib (V=0) 5 0.181116D+01 0.257957 0.593969 Vib (V=0) 6 0.158168D+01 0.199117 0.458485 Vib (V=0) 7 0.153746D+01 0.186804 0.430132 Vib (V=0) 8 0.139472D+01 0.144487 0.332695 Vib (V=0) 9 0.126525D+01 0.102175 0.235267 Vib (V=0) 10 0.125544D+01 0.098796 0.227487 Vib (V=0) 11 0.120602D+01 0.081355 0.187326 Vib (V=0) 12 0.113511D+01 0.055038 0.126729 Vib (V=0) 13 0.110952D+01 0.045134 0.103926 Vib (V=0) 14 0.107933D+01 0.033155 0.076343 Vib (V=0) 15 0.106339D+01 0.026691 0.061459 Vib (V=0) 16 0.105717D+01 0.024147 0.055600 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.886955D+08 7.947902 18.300720 Rotational 0.109160D+07 6.038062 13.903152 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002327 -0.000003480 -0.000001134 2 8 0.000001743 0.000008577 -0.000003005 3 6 -0.000013621 -0.000001158 -0.000005695 4 6 0.000026750 0.000002685 0.000002863 5 6 -0.000014810 0.000001403 -0.000016165 6 6 0.000000908 -0.000003581 0.000000833 7 6 -0.000004871 0.000006741 0.000007487 8 6 0.000004776 -0.000008979 0.000015947 9 9 0.000003752 0.000000661 0.000001108 10 7 0.000012125 0.000009788 0.000003321 11 8 0.000000818 0.000002790 -0.000002016 12 8 -0.000012285 -0.000010114 -0.000005531 13 1 0.000000192 -0.000003092 -0.000000027 14 1 -0.000000303 -0.000001678 -0.000000631 15 1 0.000001364 0.000005227 0.000002407 16 1 -0.000002803 -0.000007462 -0.000000281 17 1 0.000000685 0.000000101 0.000000365 18 1 -0.000001574 0.000000192 -0.000000036 19 1 -0.000000519 0.000001379 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026750 RMS 0.000006905 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016853 RMS 0.000003831 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 --- 0.00169 0.00301 0.00363 0.00880 0.01335 Eigenvalues --- 0.01465 0.01816 0.02230 0.02530 0.02635 Eigenvalues --- 0.02761 0.03149 0.04190 0.05307 0.07773 Eigenvalues --- 0.08373 0.08572 0.08967 0.11263 0.11778 Eigenvalues --- 0.12489 0.12741 0.14259 0.16241 0.17575 Eigenvalues --- 0.18236 0.18463 0.18711 0.20721 0.21451 Eigenvalues --- 0.23203 0.26563 0.29880 0.30116 0.32501 Eigenvalues --- 0.32950 0.33497 0.33975 0.34493 0.35192 Eigenvalues --- 0.35801 0.36113 0.36267 0.36455 0.40254 Eigenvalues --- 0.41420 0.51423 0.52057 0.55469 0.63832 Eigenvalues --- 0.83384 Angle between quadratic step and forces= 72.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018454 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73113 0.00000 0.00000 0.00000 0.00000 2.73113 R2 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R3 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R4 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R5 2.50417 0.00000 0.00000 -0.00001 -0.00001 2.50417 R6 2.65642 0.00001 0.00000 0.00004 0.00004 2.65646 R7 2.62741 0.00002 0.00000 0.00003 0.00003 2.62744 R8 2.67997 -0.00001 0.00000 -0.00005 -0.00005 2.67993 R9 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R10 2.55998 0.00001 0.00000 0.00001 0.00001 2.55999 R11 2.04508 -0.00000 0.00000 0.00000 0.00000 2.04508 R12 2.78365 0.00000 0.00000 0.00001 0.00001 2.78366 R13 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R14 2.76915 -0.00001 0.00000 -0.00002 -0.00002 2.76914 R15 3.10630 -0.00000 0.00000 -0.00002 -0.00002 3.10627 R16 2.07487 -0.00000 0.00000 -0.00002 -0.00002 2.07485 R17 2.45417 -0.00000 0.00000 0.00000 0.00000 2.45417 R18 2.26639 -0.00000 0.00000 -0.00001 -0.00001 2.26638 R19 2.26636 0.00002 0.00000 0.00003 0.00003 2.26639 A1 1.83045 0.00000 0.00000 -0.00000 -0.00000 1.83045 A2 1.92712 0.00000 0.00000 -0.00000 -0.00000 1.92712 A3 1.92678 0.00000 0.00000 0.00001 0.00001 1.92678 A4 1.91785 -0.00000 0.00000 -0.00001 -0.00001 1.91784 A5 1.91727 -0.00000 0.00000 0.00000 0.00000 1.91727 A6 1.94133 -0.00000 0.00000 0.00000 0.00000 1.94133 A7 2.09186 0.00000 0.00000 0.00002 0.00002 2.09188 A8 2.21547 -0.00000 0.00000 -0.00001 -0.00001 2.21546 A9 2.04272 0.00001 0.00000 0.00003 0.00003 2.04274 A10 2.02498 -0.00000 0.00000 -0.00001 -0.00001 2.02497 A11 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A12 2.06613 -0.00000 0.00000 -0.00003 -0.00003 2.06610 A13 2.05842 0.00000 0.00000 0.00003 0.00003 2.05844 A14 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A15 2.07020 0.00000 0.00000 0.00003 0.00003 2.07023 A16 2.10521 -0.00000 0.00000 -0.00004 -0.00004 2.10517 A17 2.08939 0.00000 0.00000 0.00001 0.00001 2.08940 A18 2.14211 -0.00000 0.00000 -0.00001 -0.00001 2.14210 A19 2.05155 -0.00000 0.00000 -0.00000 -0.00000 2.05155 A20 2.03433 -0.00000 0.00000 -0.00001 -0.00001 2.03431 A21 1.86934 0.00000 0.00000 -0.00004 -0.00004 1.86930 A22 1.94173 0.00000 0.00000 0.00004 0.00004 1.94177 A23 1.94656 -0.00000 0.00000 -0.00004 -0.00004 1.94653 A24 1.90516 0.00000 0.00000 0.00004 0.00004 1.90519 A25 1.74492 -0.00000 0.00000 0.00002 0.00002 1.74494 A26 2.15118 0.00000 0.00000 0.00001 0.00001 2.15119 A27 2.09328 0.00000 0.00000 0.00001 0.00001 2.09329 A28 2.03857 -0.00000 0.00000 -0.00002 -0.00002 2.03855 A29 1.97271 -0.00000 0.00000 0.00000 0.00000 1.97272 A30 2.02976 -0.00000 0.00000 -0.00001 -0.00001 2.02975 A31 2.28070 0.00000 0.00000 0.00001 0.00001 2.28070 D1 -3.13654 -0.00000 0.00000 -0.00026 -0.00026 -3.13680 D2 -1.07148 -0.00000 0.00000 -0.00026 -0.00026 -1.07174 D3 1.08243 -0.00000 0.00000 -0.00026 -0.00026 1.08217 D4 0.00161 0.00000 0.00000 0.00035 0.00035 0.00196 D5 3.13721 0.00000 0.00000 0.00036 0.00036 3.13757 D6 3.13077 -0.00000 0.00000 -0.00022 -0.00022 3.13054 D7 -0.01821 -0.00000 0.00000 -0.00029 -0.00029 -0.01850 D8 -0.00488 -0.00000 0.00000 -0.00024 -0.00024 -0.00512 D9 3.12932 -0.00000 0.00000 -0.00030 -0.00030 3.12902 D10 -3.13471 0.00000 0.00000 0.00010 0.00010 -3.13460 D11 -0.01250 0.00000 0.00000 0.00011 0.00011 -0.01239 D12 0.00155 0.00000 0.00000 0.00012 0.00012 0.00167 D13 3.12376 0.00000 0.00000 0.00012 0.00012 3.12388 D14 0.01811 0.00000 0.00000 0.00021 0.00021 0.01832 D15 3.13874 0.00000 0.00000 0.00022 0.00022 3.13896 D16 -3.11613 0.00000 0.00000 0.00027 0.00027 -3.11586 D17 0.00450 0.00000 0.00000 0.00028 0.00028 0.00478 D18 -0.02654 -0.00000 0.00000 -0.00004 -0.00004 -0.02658 D19 3.09673 -0.00000 0.00000 -0.00008 -0.00008 3.09665 D20 3.13644 -0.00000 0.00000 -0.00005 -0.00005 3.13639 D21 -0.02348 -0.00000 0.00000 -0.00009 -0.00009 -0.02357 D22 0.02248 0.00000 0.00000 -0.00007 -0.00007 0.02241 D23 2.21581 -0.00000 0.00000 -0.00016 -0.00016 2.21565 D24 -2.17698 -0.00000 0.00000 -0.00014 -0.00014 -2.17713 D25 -3.10172 0.00000 0.00000 -0.00003 -0.00003 -3.10176 D26 -0.90840 -0.00000 0.00000 -0.00012 -0.00012 -0.90852 D27 0.98200 -0.00000 0.00000 -0.00011 -0.00011 0.98189 D28 -0.01005 -0.00000 0.00000 0.00003 0.00003 -0.01001 D29 -3.13282 0.00000 0.00000 0.00003 0.00003 -3.13279 D30 -2.16403 -0.00000 0.00000 0.00013 0.00013 -2.16390 D31 0.99638 0.00000 0.00000 0.00012 0.00012 0.99650 D32 2.20759 0.00000 0.00000 0.00011 0.00011 2.20769 D33 -0.91519 0.00000 0.00000 0.00010 0.00010 -0.91509 D34 1.07875 0.00000 0.00000 0.00025 0.00025 1.07900 D35 -2.05849 0.00000 0.00000 0.00027 0.00027 -2.05822 D36 -2.95940 -0.00000 0.00000 0.00018 0.00018 -2.95923 D37 0.18654 -0.00000 0.00000 0.00020 0.00020 0.18673 D38 -0.94678 -0.00000 0.00000 0.00021 0.00021 -0.94656 D39 2.19916 0.00000 0.00000 0.00023 0.00023 2.19940 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000830 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-6.612859D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4453 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3252 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4057 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4182 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0834 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3547 -DE/DX = 0.0 ! ! R11 R(5,15) 1.0822 -DE/DX = 0.0 ! ! R12 R(6,7) 1.473 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0825 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4654 -DE/DX = 0.0 ! ! R15 R(7,10) 1.6438 -DE/DX = 0.0 ! ! R16 R(7,13) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.2987 -DE/DX = 0.0 ! ! R18 R(10,11) 1.1993 -DE/DX = 0.0 ! ! R19 R(10,12) 1.1993 -DE/DX = 0.0 ! ! A1 A(2,1,17) 104.8771 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.4159 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.3961 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.8845 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.8514 -DE/DX = 0.0 ! ! A6 A(18,1,19) 111.2301 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.8548 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.9371 -DE/DX = 0.0 ! ! A9 A(2,3,8) 117.039 -DE/DX = 0.0 ! ! A10 A(4,3,8) 116.0231 -DE/DX = 0.0 ! ! A11 A(3,4,5) 123.6799 -DE/DX = 0.0 ! ! A12 A(3,4,16) 118.3802 -DE/DX = 0.0 ! ! A13 A(5,4,16) 117.9386 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.7559 -DE/DX = 0.0 ! ! A15 A(4,5,15) 118.6135 -DE/DX = 0.0 ! ! A16 A(6,5,15) 120.6196 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7132 -DE/DX = 0.0 ! ! A18 A(5,6,14) 122.7337 -DE/DX = 0.0 ! ! A19 A(7,6,14) 117.5452 -DE/DX = 0.0 ! ! A20 A(6,7,8) 116.5584 -DE/DX = 0.0 ! ! A21 A(6,7,10) 107.1053 -DE/DX = 0.0 ! ! A22 A(6,7,13) 111.2532 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.5298 -DE/DX = 0.0 ! ! A24 A(8,7,13) 109.1575 -DE/DX = 0.0 ! ! A25 A(10,7,13) 99.9767 -DE/DX = 0.0 ! ! A26 A(3,8,7) 123.2537 -DE/DX = 0.0 ! ! A27 A(3,8,9) 119.9361 -DE/DX = 0.0 ! ! A28 A(7,8,9) 116.8015 -DE/DX = 0.0 ! ! A29 A(7,10,11) 113.0282 -DE/DX = 0.0 ! ! A30 A(7,10,12) 116.2969 -DE/DX = 0.0 ! ! A31 A(11,10,12) 130.6743 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -179.7105 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.391 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 62.0189 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0921 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.7487 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.3798 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) -1.0433 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.2797 -DE/DX = 0.0 ! ! D9 D(8,3,4,16) 179.2971 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.6055 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.716 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0891 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 178.9785 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 1.0376 -DE/DX = 0.0 ! ! D15 D(3,4,5,15) 179.8364 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) -178.541 -DE/DX = 0.0 ! ! D17 D(16,4,5,15) 0.2579 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -1.5204 -DE/DX = 0.0 ! ! D19 D(4,5,6,14) 177.4295 -DE/DX = 0.0 ! ! D20 D(15,5,6,7) 179.7049 -DE/DX = 0.0 ! ! D21 D(15,5,6,14) -1.3452 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 1.2881 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 126.9564 -DE/DX = 0.0 ! ! D24 D(5,6,7,13) -124.7319 -DE/DX = 0.0 ! ! D25 D(14,6,7,8) -177.7156 -DE/DX = 0.0 ! ! D26 D(14,6,7,10) -52.0473 -DE/DX = 0.0 ! ! D27 D(14,6,7,13) 56.2644 -DE/DX = 0.0 ! ! D28 D(6,7,8,3) -0.5756 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -179.4974 -DE/DX = 0.0 ! ! D30 D(10,7,8,3) -123.9898 -DE/DX = 0.0 ! ! D31 D(10,7,8,9) 57.0884 -DE/DX = 0.0 ! ! D32 D(13,7,8,3) 126.4853 -DE/DX = 0.0 ! ! D33 D(13,7,8,9) -52.4365 -DE/DX = 0.0 ! ! D34 D(6,7,10,11) 61.808 -DE/DX = 0.0 ! ! D35 D(6,7,10,12) -117.9429 -DE/DX = 0.0 ! ! D36 D(8,7,10,11) -169.5613 -DE/DX = 0.0 ! ! D37 D(8,7,10,12) 10.6878 -DE/DX = 0.0 ! ! D38 D(13,7,10,11) -54.2463 -DE/DX = 0.0 ! ! D39 D(13,7,10,12) 126.0028 -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 0.259506D+01 0.659599D+01 0.220019D+02 x 0.112593D+01 0.286182D+01 0.954600D+01 y 0.118872D+01 0.302142D+01 0.100784D+02 z -0.201335D+01 -0.511743D+01 -0.170699D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.108959D+03 0.161461D+02 0.179649D+02 aniso 0.720881D+02 0.106823D+02 0.118857D+02 xx 0.115703D+03 0.171455D+02 0.190769D+02 yx 0.705194D+00 0.104499D+00 0.116271D+00 yy 0.723180D+02 0.107164D+02 0.119236D+02 zx 0.143869D+02 0.213192D+01 0.237208D+01 zy -0.195913D+02 -0.290313D+01 -0.323017D+01 zz 0.138856D+03 0.205763D+02 0.228942D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05032432 -0.22153338 0.09205904 8 1.17011958 -1.38658197 -2.05555215 6 3.66437371 -1.60349264 -2.10573361 6 5.37404365 -0.80603874 -0.23552328 6 8.02875159 -1.12643203 -0.41477404 6 9.07941562 -2.21622644 -2.47921909 6 7.44504239 -3.13719080 -4.53575988 6 4.72122382 -2.75081201 -4.21997733 9 3.27052797 -3.57642815 -6.01908692 7 8.48045502 -1.85572561 -7.16916883 8 10.60808522 -2.45483230 -7.66993395 8 7.03346732 -0.49470557 -8.26015246 1 7.80594813 -5.13921537 -4.94406530 1 11.10121582 -2.42151519 -2.71356432 1 9.20269079 -0.44826666 1.11634514 1 4.62980374 0.11703172 1.43344362 1 -2.05396390 -0.29319522 -0.33817175 1 0.33717044 -1.29536634 1.80972555 1 0.55463873 1.74036417 0.28548706 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.259506D+01 0.659599D+01 0.220019D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.259506D+01 0.659599D+01 0.220019D+02 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 0.108959D+03 0.161461D+02 0.179649D+02 aniso 0.720881D+02 0.106823D+02 0.118857D+02 xx 0.132441D+03 0.196257D+02 0.218365D+02 yx -0.814955D+01 -0.120764D+01 -0.134368D+01 yy 0.693809D+02 0.102812D+02 0.114394D+02 zx -0.181800D+02 -0.269399D+01 -0.299747D+01 zy 0.121182D+02 0.179574D+01 0.199803D+01 zz 0.125056D+03 0.185313D+02 0.206189D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H7F1N1O3(1+)\BESSELMA N\17-Dec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-311+G(2d,p) Freq\\C7H7O3NF(+1) arenium A\\1,1\C,-0.0157910934,0.12 86743056,0.0043499676\O,-0.0005001692,0.0794867572,1.4486819956\C,1.15 51202127,0.0208270522,2.094533061\C,2.4405547343,0.0007808957,1.525935 752\C,3.6363207141,-0.0503774523,2.2867007227\C,3.5948431117,-0.104468 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IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 1 hours 10 minutes 48.0 seconds. Elapsed time: 0 days 1 hours 10 minutes 59.1 seconds. File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 00:18:00 2024.