Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/164709/Gau-484805.inp" -scrdir="/scratch/webmo-1704971/164709/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 484806. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Sep-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; ------------------------------------- C7H5NF3(-1) ortho benzyne + NH2 anion ------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 6 A8 7 D7 0 N 3 B10 4 A9 5 D8 0 H 11 B11 3 A10 4 D9 0 H 11 B12 3 A11 4 D10 0 F 1 B13 2 A12 3 D11 0 F 1 B14 2 A13 3 D12 0 F 1 B15 2 A14 3 D13 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.52 B11 1.07 B12 1.07 B13 1.49 B14 1.49 B15 1.49 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 109.47122 A13 109.47122 A14 109.47122 D1 -180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 -165. D10 15. D11 -180. D12 -60. D13 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,14) 1.49 estimate D2E/DX2 ! ! R3 R(1,15) 1.49 estimate D2E/DX2 ! ! R4 R(1,16) 1.49 estimate D2E/DX2 ! ! R5 R(2,3) 1.4245 estimate D2E/DX2 ! ! R6 R(2,7) 1.4245 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,11) 1.52 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,10) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,9) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.09 estimate D2E/DX2 ! ! R15 R(11,12) 1.07 estimate D2E/DX2 ! ! R16 R(11,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A5 A(14,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,10) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,9) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A20 A(2,7,6) 120.0 estimate D2E/DX2 ! ! A21 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(3,11,12) 120.0 estimate D2E/DX2 ! ! A24 A(3,11,13) 120.0 estimate D2E/DX2 ! ! A25 A(12,11,13) 120.0 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(14,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 120.0 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(16,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,11) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,11) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(11,3,4,5) 180.0 estimate D2E/DX2 ! ! D17 D(2,3,11,12) 15.0 estimate D2E/DX2 ! ! D18 D(2,3,11,13) -165.0 estimate D2E/DX2 ! ! D19 D(4,3,11,12) -165.0 estimate D2E/DX2 ! ! D20 D(4,3,11,13) 15.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D29 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D30 D(9,6,7,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 -0.000000 3.676750 7 6 0 -1.233653 -0.000000 2.252250 8 1 0 -2.177621 -0.000000 1.707250 9 1 0 -2.177621 -0.000000 4.221750 10 1 0 0.000000 0.000000 5.479000 11 7 0 2.550012 0.000000 1.492250 12 1 0 2.565799 0.239834 0.449595 13 1 0 3.460872 -0.239834 1.999905 14 9 0 -1.404785 0.000000 -0.496667 15 9 0 0.702393 1.216580 -0.496667 16 9 0 0.702393 -1.216580 -0.496667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 H 5.479000 3.939000 3.454536 2.184034 1.090000 11 N 2.954551 2.550459 1.520000 2.550459 3.859238 12 H 2.615909 2.798183 2.254263 3.499524 4.707416 13 H 4.004344 3.499524 2.254263 2.798183 4.212235 14 F 1.490000 2.474153 3.810236 4.937486 5.083617 15 F 1.490000 2.474153 3.052679 4.379465 5.083617 16 F 1.490000 2.474153 3.052679 4.379465 5.083617 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 N 4.369000 3.859238 4.732519 5.459000 4.732519 12 H 4.990781 4.212235 4.913171 6.065205 5.651174 13 H 4.990781 4.707416 5.651174 6.065205 4.913171 14 F 4.176924 2.754238 2.335492 4.781290 6.138568 15 F 4.758755 3.575596 3.825153 5.660212 6.138568 16 F 4.758755 3.575596 3.825153 5.660212 6.138568 11 12 13 14 15 11 N 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 F 4.426761 4.088823 5.474031 0.000000 15 F 2.974820 2.306887 3.995400 2.433160 0.000000 16 F 2.974820 2.547319 3.846571 2.433160 2.433160 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437791 -0.315044 0.002925 2 6 0 -0.100186 -0.236185 0.000370 3 6 0 -0.748325 1.032318 -0.003454 4 6 0 -2.170954 1.105262 -0.005817 5 6 0 -2.945445 -0.090297 -0.004356 6 6 0 -2.297306 -1.358801 -0.000532 7 6 0 -0.874677 -1.431745 0.001832 8 1 0 -0.378733 -2.402380 0.004758 9 1 0 -2.889931 -2.273620 0.000587 10 1 0 -4.034013 -0.034482 -0.006164 11 7 0 0.078088 2.308030 -0.005013 12 1 0 1.120553 2.269872 -0.243151 13 1 0 -0.382627 3.244221 0.232026 14 9 0 1.861866 -1.743415 0.006759 15 9 0 1.971657 0.358287 -1.214331 16 9 0 1.967893 0.363699 1.218820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7062537 0.9018197 0.6793779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 595.6199583070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.05D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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 2 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -624.160390536 A.U. after 19 cycles NFock= 19 Conv=0.58D-08 -V/T= 2.0057 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.58620 -24.58604 -24.58200 -14.16965 -10.31441 Alpha occ. eigenvalues -- -10.06735 -10.05261 -10.03645 -10.02355 -10.01407 Alpha occ. eigenvalues -- -9.96184 -1.11842 -1.07175 -1.06824 -0.72027 Alpha occ. eigenvalues -- -0.67219 -0.61846 -0.55528 -0.54618 -0.45272 Alpha occ. eigenvalues -- -0.44599 -0.43128 -0.41756 -0.38005 -0.34481 Alpha occ. eigenvalues -- -0.34064 -0.32779 -0.32409 -0.30562 -0.30073 Alpha occ. eigenvalues -- -0.29260 -0.29174 -0.27013 -0.26530 -0.23229 Alpha occ. eigenvalues -- -0.21058 -0.19783 -0.14115 -0.09418 -0.04946 Alpha occ. eigenvalues -- -0.00503 Alpha virt. eigenvalues -- 0.10616 0.11491 0.12266 0.13476 0.14607 Alpha virt. eigenvalues -- 0.14806 0.15562 0.16141 0.16259 0.17822 Alpha virt. eigenvalues -- 0.18200 0.18936 0.19273 0.19822 0.21640 Alpha virt. eigenvalues -- 0.22130 0.22558 0.24246 0.24338 0.24668 Alpha virt. eigenvalues -- 0.25637 0.25859 0.27001 0.27696 0.28505 Alpha virt. eigenvalues -- 0.28974 0.29314 0.29887 0.30610 0.31562 Alpha virt. eigenvalues -- 0.32164 0.32971 0.33435 0.33870 0.34489 Alpha virt. eigenvalues -- 0.34706 0.35136 0.35819 0.36292 0.36908 Alpha virt. eigenvalues -- 0.37452 0.37838 0.39279 0.39686 0.40991 Alpha virt. eigenvalues -- 0.43036 0.43479 0.44566 0.45510 0.46183 Alpha virt. eigenvalues -- 0.47269 0.47804 0.48948 0.49589 0.50910 Alpha virt. eigenvalues -- 0.51148 0.53276 0.53891 0.55174 0.58067 Alpha virt. eigenvalues -- 0.61836 0.62249 0.64143 0.64700 0.65923 Alpha virt. eigenvalues -- 0.67682 0.68826 0.69023 0.70773 0.71583 Alpha virt. eigenvalues -- 0.72104 0.73082 0.75103 0.75298 0.75827 Alpha virt. eigenvalues -- 0.77552 0.78073 0.78523 0.80202 0.80762 Alpha virt. eigenvalues -- 0.81502 0.82401 0.83480 0.84877 0.87293 Alpha virt. eigenvalues -- 0.87742 0.88333 0.89585 0.92828 0.93571 Alpha virt. eigenvalues -- 0.93802 0.95212 0.96230 0.96641 0.98305 Alpha virt. eigenvalues -- 0.99241 0.99461 1.00185 1.02400 1.05121 Alpha virt. eigenvalues -- 1.06373 1.08642 1.12409 1.15649 1.17377 Alpha virt. eigenvalues -- 1.19821 1.20796 1.24091 1.28578 1.29251 Alpha virt. eigenvalues -- 1.31026 1.32802 1.34868 1.36256 1.37843 Alpha virt. eigenvalues -- 1.39175 1.40819 1.42968 1.44144 1.44730 Alpha virt. eigenvalues -- 1.45484 1.48005 1.48266 1.49340 1.50145 Alpha virt. eigenvalues -- 1.50997 1.52418 1.52825 1.53690 1.56715 Alpha virt. eigenvalues -- 1.58971 1.59557 1.60565 1.61057 1.61691 Alpha virt. eigenvalues -- 1.63144 1.64990 1.69340 1.71517 1.72564 Alpha virt. eigenvalues -- 1.75444 1.76420 1.78756 1.81667 1.85783 Alpha virt. eigenvalues -- 1.88527 1.90472 1.92798 1.96100 1.99463 Alpha virt. eigenvalues -- 2.01246 2.01949 2.05018 2.09670 2.10405 Alpha virt. eigenvalues -- 2.12308 2.13019 2.14585 2.16109 2.17251 Alpha virt. eigenvalues -- 2.19233 2.22913 2.24424 2.24936 2.32039 Alpha virt. eigenvalues -- 2.35681 2.36174 2.37464 2.41608 2.53750 Alpha virt. eigenvalues -- 2.54296 2.55582 2.59996 2.61017 2.69132 Alpha virt. eigenvalues -- 2.72206 2.74492 2.75471 2.76448 2.82055 Alpha virt. eigenvalues -- 2.82842 2.84184 2.89586 2.92460 2.93612 Alpha virt. eigenvalues -- 2.98558 2.99117 2.99399 3.02454 3.08640 Alpha virt. eigenvalues -- 3.10052 3.14162 3.20723 3.24059 3.27608 Alpha virt. eigenvalues -- 3.30824 3.31539 3.34558 3.35950 3.37710 Alpha virt. eigenvalues -- 3.43891 3.45361 3.45768 3.48580 3.50121 Alpha virt. eigenvalues -- 3.50424 3.53646 3.56501 3.58644 3.60337 Alpha virt. eigenvalues -- 3.60811 3.65254 3.66654 3.67390 3.71543 Alpha virt. eigenvalues -- 3.73294 3.73805 3.76833 3.77604 3.80537 Alpha virt. eigenvalues -- 3.81697 3.82920 3.86519 3.88350 3.91560 Alpha virt. eigenvalues -- 3.91995 3.95234 4.01233 4.02989 4.04982 Alpha virt. eigenvalues -- 4.06807 4.10431 4.13036 4.13710 4.16474 Alpha virt. eigenvalues -- 4.19740 4.26160 4.32062 4.48199 4.56065 Alpha virt. eigenvalues -- 4.69732 4.77019 4.89896 4.95043 5.05257 Alpha virt. eigenvalues -- 5.12294 5.15399 5.29374 5.31605 5.44254 Alpha virt. eigenvalues -- 5.55688 6.44932 6.47402 6.48664 6.51237 Alpha virt. eigenvalues -- 6.54352 6.56690 6.63128 6.64155 6.70190 Alpha virt. eigenvalues -- 9.13005 9.14626 9.16213 9.16573 9.19700 Alpha virt. eigenvalues -- 9.22094 9.26575 9.30618 9.35406 9.41159 Alpha virt. eigenvalues -- 9.59796 9.60819 9.65145 9.78397 9.81373 Alpha virt. eigenvalues -- 23.70637 23.79272 24.07676 24.10840 24.13485 Alpha virt. eigenvalues -- 24.20497 24.24563 35.74902 66.92435 66.94452 Alpha virt. eigenvalues -- 66.98760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.552600 -0.793804 -1.844348 -0.306874 -0.020630 0.096780 2 C -0.793804 16.263210 -3.013034 -3.470920 -1.361777 -0.140209 3 C -1.844348 -3.013034 19.649302 -2.350924 1.004424 -0.983739 4 C -0.306874 -3.470920 -2.350924 14.953678 -0.479159 0.928667 5 C -0.020630 -1.361777 1.004424 -0.479159 6.355640 -0.105157 6 C 0.096780 -0.140209 -0.983739 0.928667 -0.105157 7.649992 7 C 1.962144 -1.904080 -5.383649 -4.092379 0.724543 -1.452621 8 H -0.013477 -0.056407 -0.009150 -0.001385 0.019448 -0.036654 9 H 0.005146 -0.000565 -0.007635 0.036927 -0.023505 0.355663 10 H 0.002826 -0.025158 -0.049782 0.118725 0.399275 -0.158076 11 N 0.109787 -0.112863 -0.387193 -0.159460 -0.000351 -0.099460 12 H 0.002991 -0.170409 0.154289 0.092595 0.003612 0.007832 13 H -0.009564 0.044624 0.064950 -0.048863 0.009549 0.004937 14 F 0.116207 0.129099 0.256126 -0.012507 0.006529 0.050944 15 F 0.132769 -0.066591 0.098600 0.082993 -0.003194 0.005803 16 F 0.171072 0.039455 -0.041129 0.057594 -0.000598 0.004794 7 8 9 10 11 12 1 C 1.962144 -0.013477 0.005146 0.002826 0.109787 0.002991 2 C -1.904080 -0.056407 -0.000565 -0.025158 -0.112863 -0.170409 3 C -5.383649 -0.009150 -0.007635 -0.049782 -0.387193 0.154289 4 C -4.092379 -0.001385 0.036927 0.118725 -0.159460 0.092595 5 C 0.724543 0.019448 -0.023505 0.399275 -0.000351 0.003612 6 C -1.452621 -0.036654 0.355663 -0.158076 -0.099460 0.007832 7 C 16.748595 0.421017 -0.056202 -0.031589 0.202299 -0.056670 8 H 0.421017 0.605968 -0.004805 -0.000356 -0.000671 -0.000038 9 H -0.056202 -0.004805 0.658023 -0.002436 0.001063 -0.000009 10 H -0.031589 -0.000356 -0.002436 0.689635 0.004110 0.000003 11 N 0.202299 -0.000671 0.001063 0.004110 7.372049 0.281914 12 H -0.056670 -0.000038 -0.000009 0.000003 0.281914 0.495934 13 H -0.000392 0.000013 -0.000011 -0.000244 0.290057 -0.018719 14 F -0.404464 0.006412 -0.000135 -0.000021 -0.003147 0.000364 15 F -0.090265 0.000263 0.000024 -0.000003 -0.026510 0.010830 16 F -0.054223 0.000071 0.000018 -0.000003 -0.005301 0.000305 13 14 15 16 1 C -0.009564 0.116207 0.132769 0.171072 2 C 0.044624 0.129099 -0.066591 0.039455 3 C 0.064950 0.256126 0.098600 -0.041129 4 C -0.048863 -0.012507 0.082993 0.057594 5 C 0.009549 0.006529 -0.003194 -0.000598 6 C 0.004937 0.050944 0.005803 0.004794 7 C -0.000392 -0.404464 -0.090265 -0.054223 8 H 0.000013 0.006412 0.000263 0.000071 9 H -0.000011 -0.000135 0.000024 0.000018 10 H -0.000244 -0.000021 -0.000003 -0.000003 11 N 0.290057 -0.003147 -0.026510 -0.005301 12 H -0.018719 0.000364 0.010830 0.000305 13 H 0.453253 0.000090 0.000812 -0.000389 14 F 0.000090 9.179350 -0.000845 -0.002228 15 F 0.000812 -0.000845 9.147045 -0.010726 16 F -0.000389 -0.002228 -0.010726 9.118321 Mulliken charges: 1 1 C 0.836375 2 C 0.639429 3 C -1.157109 4 C 0.651291 5 C -0.528649 6 C -0.129495 7 C -0.532063 8 H 0.069751 9 H 0.038437 10 H 0.053093 11 N -0.466323 12 H 0.195174 13 H 0.209898 14 F -0.321773 15 F -0.281005 16 F -0.277032 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.836375 2 C 0.639429 3 C -1.157109 4 C 0.651291 5 C -0.475556 6 C -0.091058 7 C -0.462312 11 N -0.061251 14 F -0.321773 15 F -0.281005 16 F -0.277032 Electronic spatial extent (au): = 1672.1597 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0895 Y= -2.8242 Z= 0.0154 Tot= 5.8206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.1666 YY= -76.3059 ZZ= -73.3760 XY= 11.1843 XZ= -0.6813 YZ= 0.4714 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8838 YY= 3.9769 ZZ= 6.9069 XY= 11.1843 XZ= -0.6813 YZ= 0.4714 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 96.6053 YYY= -13.7761 ZZZ= 0.1069 XYY= 43.3007 XXY= -25.3260 XXZ= -0.5944 XZZ= 23.6682 YZZ= -6.8377 YYZ= 2.7195 XYZ= -1.7123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1486.3013 YYYY= -719.3511 ZZZZ= -181.5476 XXXY= 87.9259 XXXZ= -0.4584 YYYX= 56.5911 YYYZ= 10.9096 ZZZX= -0.2023 ZZZY= 0.1569 XXYY= -423.1244 XXZZ= -284.6860 YYZZ= -169.8778 XXYZ= -1.2545 YYXZ= -4.8442 ZZXY= -0.5389 N-N= 5.956199583070D+02 E-N=-2.673048933715D+03 KE= 6.206063126930D+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 -0.010044739 -0.004254882 0.026108073 2 6 0.003092957 0.000590116 -0.019718249 3 6 0.024541618 0.000510059 -0.003146590 4 6 0.008018363 -0.002117670 0.001238179 5 6 0.007518890 -0.000683463 -0.044803212 6 6 0.011042919 0.000271607 -0.015957687 7 6 0.007709428 0.000791062 0.019563264 8 1 0.005931175 0.000093190 0.002626996 9 1 -0.001381391 0.000076833 -0.003332404 10 1 -0.001271036 -0.000027591 -0.001122675 11 7 -0.014850728 0.001314852 0.003588182 12 1 0.001572843 -0.012488537 0.048182938 13 1 -0.044667387 0.012938403 -0.017696202 14 9 0.073194008 0.000341982 0.001789868 15 9 -0.034085822 -0.061503893 0.001059154 16 9 -0.036321098 0.064147930 0.001620365 ------------------------------------------------------------------- Cartesian Forces: Max 0.073194008 RMS 0.023165159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070038605 RMS 0.022582213 Search for a local minimum. Step number 1 out of a maximum of 81 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 0.00230 0.00237 0.01141 0.01203 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.11243 0.11243 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22075 0.23328 Eigenvalues --- 0.24905 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.30367 0.33450 0.33450 Eigenvalues --- 0.33450 0.34813 0.34813 0.34813 0.37230 Eigenvalues --- 0.37230 0.38660 0.39034 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 RFO step: Lambda=-8.94667799D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.05569035 RMS(Int)= 0.00181079 Iteration 2 RMS(Cart)= 0.00241014 RMS(Int)= 0.00049649 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00049647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.03058 0.00000 -0.05172 -0.05172 2.85846 R2 2.81569 -0.06960 0.00000 -0.10404 -0.10404 2.71165 R3 2.81569 -0.06664 0.00000 -0.09961 -0.09961 2.71609 R4 2.81569 -0.07004 0.00000 -0.10469 -0.10469 2.71100 R5 2.69191 -0.00925 0.00000 -0.01102 -0.01104 2.68087 R6 2.69191 -0.02214 0.00000 -0.02732 -0.02737 2.66455 R7 2.69191 -0.02707 0.00000 -0.03362 -0.03360 2.65832 R8 2.87238 -0.06722 0.00000 -0.10835 -0.10835 2.76403 R9 2.69191 -0.02496 0.00000 -0.03152 -0.03147 2.66045 R10 2.69191 -0.01420 0.00000 -0.01827 -0.01825 2.67367 R11 2.05980 -0.00112 0.00000 -0.00163 -0.00163 2.05818 R12 2.69191 -0.03690 0.00000 -0.04629 -0.04631 2.64560 R13 2.05980 -0.00047 0.00000 -0.00068 -0.00068 2.05912 R14 2.05980 -0.00645 0.00000 -0.00934 -0.00934 2.05046 R15 2.02201 -0.04973 0.00000 -0.06824 -0.06824 1.95376 R16 2.02201 -0.04932 0.00000 -0.06768 -0.06768 1.95432 A1 1.91063 0.03240 0.00000 0.06104 0.05917 1.96981 A2 1.91063 0.03103 0.00000 0.05755 0.05583 1.96646 A3 1.91063 0.03257 0.00000 0.06063 0.05884 1.96948 A4 1.91063 -0.03138 0.00000 -0.05823 -0.05984 1.85080 A5 1.91063 -0.03172 0.00000 -0.05844 -0.06017 1.85046 A6 1.91063 -0.03291 0.00000 -0.06255 -0.06402 1.84661 A7 2.09440 0.01120 0.00000 0.02036 0.02040 2.11480 A8 2.09440 -0.00850 0.00000 -0.01641 -0.01636 2.07803 A9 2.09440 -0.00270 0.00000 -0.00396 -0.00404 2.09035 A10 2.09440 0.01447 0.00000 0.02787 0.02786 2.12225 A11 2.09440 0.00200 0.00000 0.00331 0.00331 2.09771 A12 2.09440 -0.01647 0.00000 -0.03118 -0.03117 2.06322 A13 2.09440 -0.02422 0.00000 -0.04598 -0.04588 2.04852 A14 2.09440 0.01753 0.00000 0.03410 0.03416 2.12856 A15 2.09440 -0.00746 0.00000 -0.01372 -0.01376 2.08064 A16 2.09440 -0.01008 0.00000 -0.02037 -0.02041 2.07399 A17 2.09440 -0.00092 0.00000 -0.00345 -0.00346 2.09093 A18 2.09440 0.00415 0.00000 0.01108 0.01109 2.10548 A19 2.09440 -0.00322 0.00000 -0.00763 -0.00763 2.08677 A20 2.09440 -0.00416 0.00000 -0.00857 -0.00866 2.08574 A21 2.09440 0.00137 0.00000 0.00248 0.00252 2.09692 A22 2.09440 0.00279 0.00000 0.00609 0.00614 2.10053 A23 2.09440 0.00735 0.00000 0.01867 0.01866 2.11305 A24 2.09440 -0.00972 0.00000 -0.02468 -0.02470 2.06970 A25 2.09440 0.00237 0.00000 0.00601 0.00600 2.10039 D1 3.14159 0.00069 0.00000 0.00408 0.00412 -3.13748 D2 0.00000 0.00050 0.00000 0.00284 0.00289 0.00289 D3 -1.04720 0.00111 0.00000 0.00538 0.00543 -1.04177 D4 2.09440 0.00091 0.00000 0.00415 0.00420 2.09860 D5 1.04720 -0.00024 0.00000 0.00114 0.00104 1.04824 D6 -2.09440 -0.00044 0.00000 -0.00009 -0.00019 -2.09458 D7 3.14159 0.00075 0.00000 0.00441 0.00444 -3.13715 D8 -0.00000 0.00072 0.00000 0.00419 0.00420 0.00420 D9 -0.00000 0.00095 0.00000 0.00565 0.00568 0.00568 D10 3.14159 0.00091 0.00000 0.00543 0.00544 -3.13616 D11 3.14159 -0.00051 0.00000 -0.00296 -0.00293 3.13866 D12 0.00000 -0.00021 0.00000 -0.00119 -0.00116 -0.00116 D13 0.00000 -0.00070 0.00000 -0.00420 -0.00414 -0.00414 D14 -3.14159 -0.00040 0.00000 -0.00242 -0.00237 3.13922 D15 0.00000 -0.00044 0.00000 -0.00263 -0.00263 -0.00263 D16 3.14159 -0.00041 0.00000 -0.00240 -0.00240 3.13920 D17 0.26180 -0.00091 0.00000 -0.00629 -0.00629 0.25551 D18 -2.87979 -0.00239 0.00000 -0.01652 -0.01652 -2.89631 D19 -2.87979 -0.00094 0.00000 -0.00651 -0.00652 -2.88631 D20 0.26180 -0.00243 0.00000 -0.01675 -0.01675 0.24505 D21 0.00000 -0.00031 0.00000 -0.00185 -0.00187 -0.00187 D22 3.14159 0.00006 0.00000 0.00038 0.00039 -3.14120 D23 -0.00000 0.00056 0.00000 0.00330 0.00332 0.00332 D24 3.14159 0.00031 0.00000 0.00182 0.00186 -3.13973 D25 3.14159 0.00018 0.00000 0.00107 0.00107 -3.14052 D26 0.00000 -0.00007 0.00000 -0.00040 -0.00039 -0.00039 D27 0.00000 -0.00005 0.00000 -0.00028 -0.00022 -0.00022 D28 -3.14159 -0.00035 0.00000 -0.00205 -0.00200 3.13959 D29 3.14159 0.00020 0.00000 0.00120 0.00122 -3.14037 D30 -0.00000 -0.00010 0.00000 -0.00058 -0.00055 -0.00055 Item Value Threshold Converged? Maximum Force 0.070039 0.000450 NO RMS Force 0.022582 0.000300 NO Maximum Displacement 0.165519 0.001800 NO RMS Displacement 0.055211 0.001200 NO Predicted change in Energy=-4.278492D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013955 -0.003004 0.033086 2 6 0 0.010185 -0.000824 1.545523 3 6 0 1.235612 -0.000344 2.260305 4 6 0 1.268551 -0.003644 3.666637 5 6 0 0.033818 -0.004170 4.343002 6 6 0 -1.199664 0.000730 3.649979 7 6 0 -1.211210 0.002266 2.250036 8 1 0 -2.152041 0.004144 1.709496 9 1 0 -2.142980 0.001958 4.195385 10 1 0 0.024338 -0.006326 5.432098 11 7 0 2.507946 0.003343 1.538826 12 1 0 2.549059 0.229431 0.530800 13 1 0 3.373283 -0.216876 2.060583 14 9 0 -1.344894 0.002267 -0.503235 15 9 0 0.646990 1.140822 -0.533146 16 9 0 0.636405 -1.149774 -0.532626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512631 0.000000 3 C 2.553806 1.418656 0.000000 4 C 3.853247 2.466296 1.406722 0.000000 5 C 4.310181 2.797581 2.404569 1.407848 0.000000 6 C 3.806289 2.427441 2.803884 2.468275 1.414843 7 C 2.519586 1.410019 2.446845 2.855873 2.435291 8 H 2.716948 2.168439 3.432142 3.940927 3.422485 9 H 4.675201 3.414366 3.893511 3.452268 2.181806 10 H 5.399149 3.886605 3.395216 2.159844 1.089140 11 N 2.937222 2.497773 1.462662 2.462464 3.739622 12 H 2.621218 2.743823 2.183833 3.395217 4.573171 13 H 3.953462 3.409163 2.157872 2.656082 4.050520 14 F 1.434945 2.456351 3.781028 4.921175 5.038542 15 F 1.437291 2.455553 3.074427 4.397081 5.046167 16 F 1.434601 2.455798 3.079075 4.398526 5.044529 6 7 8 9 10 6 C 0.000000 7 C 1.399992 0.000000 8 H 2.161599 1.085057 0.000000 9 H 1.089640 2.156984 2.485907 0.000000 10 H 2.161985 3.413528 4.312135 2.495355 0.000000 11 N 4.266538 3.786548 4.663110 5.356157 4.618005 12 H 4.882060 4.140894 4.851846 5.957865 5.518381 13 H 4.846171 4.593636 5.540876 5.918989 4.756772 14 F 4.155754 2.756515 2.355349 4.765919 6.091228 15 F 4.712587 3.534872 3.762452 5.607134 6.106372 16 F 4.710520 3.533283 3.759530 5.604067 6.104100 11 12 13 14 15 11 N 0.000000 12 H 1.033887 0.000000 13 H 1.034183 1.794094 0.000000 14 F 4.360549 4.035306 5.374232 0.000000 15 F 3.008335 2.362304 4.000431 2.294516 0.000000 16 F 3.020473 2.586759 3.884009 2.292075 2.290621 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407601 -0.277917 0.004260 2 6 0 -0.104182 -0.227467 -0.000041 3 6 0 -0.797530 1.010211 -0.002804 4 6 0 -2.203079 1.067619 -0.001486 5 6 0 -2.900828 -0.155157 -0.000594 6 6 0 -2.229369 -1.400515 -0.003232 7 6 0 -0.829838 -1.436421 -0.002817 8 1 0 -0.305749 -2.386515 -0.002953 9 1 0 -2.791106 -2.334199 -0.004220 10 1 0 -3.989927 -0.145682 0.000063 11 7 0 -0.054015 2.269794 -0.006835 12 1 0 0.954882 2.293116 -0.231569 13 1 0 -0.560935 3.144316 0.211748 14 9 0 1.920688 -1.617991 0.001137 15 9 0 1.986812 0.371840 -1.139478 16 9 0 1.982978 0.363739 1.151125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8102428 0.9138449 0.6901091 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.0468389362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.90D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164709/Gau-484806.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999892 -0.001043 -0.000024 -0.014676 Ang= -1.69 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) = -624.204976977 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0047 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 -0.007501169 -0.003197558 -0.003771302 2 6 0.001443753 0.000827412 -0.018062186 3 6 0.023598506 0.001063634 -0.011817032 4 6 0.004956414 -0.002503564 0.008876074 5 6 0.005593780 -0.000520720 -0.023922016 6 6 0.002455878 0.000231699 -0.006515034 7 6 0.002075821 0.000576371 0.011668199 8 1 0.002577641 0.000079317 0.000539109 9 1 -0.000394707 0.000145623 -0.001404714 10 1 -0.001661415 -0.000080924 0.000897470 11 7 -0.016702780 0.000283798 0.002941560 12 1 0.001045256 -0.007173838 0.024183122 13 1 -0.023116905 0.008072841 -0.008076499 14 9 0.046997227 0.000193173 0.009055117 15 9 -0.020027407 -0.037361534 0.007409805 16 9 -0.021339894 0.039364271 0.007998325 ------------------------------------------------------------------- Cartesian Forces: Max 0.046997227 RMS 0.014306373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046974618 RMS 0.012738757 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.46D-02 DEPred=-4.28D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0409D-01 Trust test= 1.04D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.01140 0.01219 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.10152 0.10203 0.15827 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.21888 0.22903 Eigenvalues --- 0.24061 0.24967 0.25000 0.25000 0.25000 Eigenvalues --- 0.25261 0.28562 0.28920 0.31320 0.33450 Eigenvalues --- 0.33506 0.34811 0.34813 0.34852 0.37230 Eigenvalues --- 0.37570 0.38528 0.39089 0.41728 0.41790 Eigenvalues --- 0.41790 0.45255 RFO step: Lambda=-7.51048865D-03 EMin= 2.29615576D-03 Quartic linear search produced a step of 0.92054. Iteration 1 RMS(Cart)= 0.07069822 RMS(Int)= 0.00475760 Iteration 2 RMS(Cart)= 0.00438105 RMS(Int)= 0.00063006 Iteration 3 RMS(Cart)= 0.00005552 RMS(Int)= 0.00062760 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00062760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85846 -0.02066 -0.04761 -0.03178 -0.07939 2.77907 R2 2.71165 -0.04697 -0.09577 -0.06551 -0.16128 2.55037 R3 2.71609 -0.04186 -0.09169 -0.04529 -0.13698 2.57910 R4 2.71100 -0.04429 -0.09637 -0.04927 -0.14564 2.56537 R5 2.68087 -0.00367 -0.01017 0.00444 -0.00583 2.67504 R6 2.66455 -0.00734 -0.02519 0.01620 -0.00912 2.65543 R7 2.65832 -0.00504 -0.03093 0.03806 0.00716 2.66548 R8 2.76403 -0.04312 -0.09974 -0.05327 -0.15301 2.61102 R9 2.66045 -0.01103 -0.02897 0.00597 -0.02286 2.63758 R10 2.67367 -0.00512 -0.01680 0.00816 -0.00853 2.66513 R11 2.05818 0.00091 -0.00150 0.00796 0.00647 2.06464 R12 2.64560 -0.01678 -0.04263 0.00612 -0.03654 2.60906 R13 2.05912 -0.00036 -0.00063 -0.00067 -0.00130 2.05783 R14 2.05046 -0.00250 -0.00860 0.00404 -0.00456 2.04591 R15 1.95376 -0.02511 -0.06282 -0.00105 -0.06388 1.88989 R16 1.95432 -0.02514 -0.06231 -0.00224 -0.06455 1.88978 A1 1.96981 0.01098 0.05447 -0.03615 0.01649 1.98629 A2 1.96646 0.01175 0.05139 -0.02816 0.02164 1.98810 A3 1.96948 0.01276 0.05417 -0.02582 0.02663 1.99611 A4 1.85080 -0.01234 -0.05508 0.03811 -0.01845 1.83234 A5 1.85046 -0.01253 -0.05539 0.03951 -0.01756 1.83289 A6 1.84661 -0.01467 -0.05894 0.02280 -0.03743 1.80918 A7 2.11480 0.00392 0.01878 -0.01474 0.00418 2.11898 A8 2.07803 -0.00267 -0.01506 0.01324 -0.00168 2.07635 A9 2.09035 -0.00125 -0.00372 0.00150 -0.00251 2.08784 A10 2.12225 0.00657 0.02565 -0.00657 0.01894 2.14120 A11 2.09771 -0.00010 0.00305 -0.00915 -0.00606 2.09165 A12 2.06322 -0.00647 -0.02870 0.01572 -0.01294 2.05028 A13 2.04852 -0.01327 -0.04223 -0.00278 -0.04481 2.00371 A14 2.12856 0.01018 0.03145 0.00633 0.03797 2.16653 A15 2.08064 -0.00339 -0.01266 0.00791 -0.00485 2.07578 A16 2.07399 -0.00679 -0.01879 -0.01424 -0.03313 2.04086 A17 2.09093 -0.00072 -0.00319 -0.00345 -0.00661 2.08433 A18 2.10548 0.00182 0.01021 -0.00521 0.00498 2.11046 A19 2.08677 -0.00109 -0.00702 0.00865 0.00161 2.08838 A20 2.08574 -0.00150 -0.00797 0.00490 -0.00328 2.08246 A21 2.09692 -0.00009 0.00232 -0.00747 -0.00505 2.09187 A22 2.10053 0.00159 0.00565 0.00256 0.00831 2.10884 A23 2.11305 0.00594 0.01717 0.02059 0.03580 2.14885 A24 2.06970 -0.00751 -0.02274 -0.02399 -0.04870 2.02100 A25 2.10039 0.00156 0.00552 0.00245 0.00598 2.10638 D1 -3.13748 0.00064 0.00379 0.00914 0.01298 -3.12449 D2 0.00289 0.00046 0.00266 0.00596 0.00871 0.01159 D3 -1.04177 0.00106 0.00500 0.01211 0.01716 -1.02460 D4 2.09860 0.00088 0.00387 0.00894 0.01289 2.11148 D5 1.04824 -0.00034 0.00096 0.00280 0.00361 1.05185 D6 -2.09458 -0.00052 -0.00017 -0.00037 -0.00067 -2.09525 D7 -3.13715 0.00072 0.00409 0.01279 0.01706 -3.12009 D8 0.00420 0.00057 0.00387 0.00158 0.00547 0.00967 D9 0.00568 0.00090 0.00523 0.01598 0.02137 0.02705 D10 -3.13616 0.00075 0.00501 0.00477 0.00977 -3.12638 D11 3.13866 -0.00042 -0.00270 -0.00474 -0.00730 3.13136 D12 -0.00116 -0.00019 -0.00107 -0.00334 -0.00430 -0.00546 D13 -0.00414 -0.00059 -0.00381 -0.00788 -0.01149 -0.01564 D14 3.13922 -0.00036 -0.00218 -0.00648 -0.00849 3.13073 D15 -0.00263 -0.00046 -0.00243 -0.01136 -0.01382 -0.01645 D16 3.13920 -0.00031 -0.00221 -0.00036 -0.00249 3.13671 D17 0.25551 -0.00113 -0.00579 -0.08757 -0.09350 0.16202 D18 -2.89631 -0.00283 -0.01521 -0.19409 -0.20922 -3.10553 D19 -2.88631 -0.00127 -0.00600 -0.09841 -0.10449 -2.99080 D20 0.24505 -0.00297 -0.01542 -0.20493 -0.22021 0.02484 D21 -0.00187 -0.00025 -0.00172 -0.00103 -0.00282 -0.00469 D22 -3.14120 0.00006 0.00036 0.00096 0.00136 -3.13984 D23 0.00332 0.00053 0.00306 0.00880 0.01191 0.01523 D24 -3.13973 0.00031 0.00171 0.00532 0.00716 -3.13258 D25 -3.14052 0.00022 0.00099 0.00685 0.00783 -3.13269 D26 -0.00039 -0.00000 -0.00036 0.00337 0.00308 0.00269 D27 -0.00022 -0.00007 -0.00021 -0.00417 -0.00418 -0.00441 D28 3.13959 -0.00030 -0.00184 -0.00558 -0.00723 3.13236 D29 -3.14037 0.00015 0.00112 -0.00071 0.00050 -3.13987 D30 -0.00055 -0.00009 -0.00051 -0.00213 -0.00254 -0.00310 Item Value Threshold Converged? Maximum Force 0.046975 0.000450 NO RMS Force 0.012739 0.000300 NO Maximum Displacement 0.315694 0.001800 NO RMS Displacement 0.072320 0.001200 NO Predicted change in Energy=-2.366880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011568 -0.007027 0.061193 2 6 0 0.020531 -0.003646 1.531460 3 6 0 1.244458 -0.011706 2.242644 4 6 0 1.306498 -0.034244 3.651608 5 6 0 0.066606 -0.027174 4.292494 6 6 0 -1.172123 0.005590 3.619067 7 6 0 -1.193622 0.014616 2.238610 8 1 0 -2.131740 0.031031 1.698434 9 1 0 -2.109805 0.018014 4.172621 10 1 0 0.035959 -0.041889 5.384526 11 7 0 2.441070 -0.011429 1.551855 12 1 0 2.501470 0.129310 0.563566 13 1 0 3.267689 -0.049818 2.113353 14 9 0 -1.257543 0.022803 -0.456563 15 9 0 0.632830 1.052582 -0.508601 16 9 0 0.580732 -1.087013 -0.509515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470621 0.000000 3 C 2.517211 1.415572 0.000000 4 C 3.824802 2.479853 1.410509 0.000000 5 C 4.232070 2.761518 2.364203 1.395749 0.000000 6 C 3.742394 2.404291 2.781134 2.479154 1.410328 7 C 2.477673 1.405191 2.438226 2.872203 2.410054 8 H 2.679017 2.159016 3.420044 3.954823 3.400773 9 H 4.615957 3.393306 3.869983 3.456198 2.180178 10 H 5.323659 3.853287 3.366423 2.148798 1.092562 11 N 2.870109 2.420637 1.381691 2.386784 3.626214 12 H 2.566385 2.666375 2.102206 3.315225 4.456227 13 H 3.868685 3.299207 2.027716 2.492537 3.872480 14 F 1.349598 2.363559 3.680614 4.842998 4.930457 15 F 1.364802 2.377473 3.012664 4.352282 4.953483 16 F 1.357534 2.377623 3.028399 4.353160 4.944378 6 7 8 9 10 6 C 0.000000 7 C 1.380655 0.000000 8 H 2.147171 1.082646 0.000000 9 H 1.088955 2.140047 2.474318 0.000000 10 H 2.139758 3.378144 4.276858 2.465077 0.000000 11 N 4.162790 3.699094 4.575355 5.251641 4.524915 12 H 4.779821 4.058650 4.771187 5.856750 5.417538 13 H 4.688516 4.463534 5.415951 5.758700 4.598338 14 F 4.076562 2.695943 2.325576 4.706986 5.982948 15 F 4.625116 3.458391 3.682040 5.523243 6.023543 16 F 4.616435 3.451682 3.671861 5.512029 6.010722 11 12 13 14 15 11 N 0.000000 12 H 1.000086 0.000000 13 H 1.000027 1.738108 0.000000 14 F 4.208878 3.896433 5.204563 0.000000 15 F 2.940634 2.343884 3.877166 2.153291 0.000000 16 F 2.977748 2.513997 3.895504 2.147964 2.140230 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386086 -0.263809 0.007262 2 6 0 -0.083962 -0.223713 -0.001484 3 6 0 -0.788467 1.004097 -0.001863 4 6 0 -2.197141 1.073924 0.015382 5 6 0 -2.844768 -0.162476 0.012037 6 6 0 -2.178014 -1.405002 -0.012349 7 6 0 -0.797671 -1.434068 -0.016379 8 1 0 -0.262579 -2.375185 -0.026342 9 1 0 -2.736639 -2.339701 -0.022200 10 1 0 -3.936997 -0.187098 0.023031 11 7 0 -0.091149 2.196910 -0.005479 12 1 0 0.897945 2.251239 -0.143005 13 1 0 -0.648251 3.026754 0.026922 14 9 0 1.897124 -1.512718 -0.014706 15 9 0 1.963119 0.372321 -1.053425 16 9 0 1.956223 0.330608 1.086388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9390656 0.9500060 0.7163223 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 622.1937632042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.88D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164709/Gau-484806.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 -0.002394 0.000131 -0.004529 Ang= -0.59 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) = -624.222310522 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0032 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 -0.003169718 0.000693924 0.005441870 2 6 -0.001111177 0.000847473 0.005921118 3 6 -0.006512840 0.000316038 -0.001978016 4 6 0.000908115 -0.000656329 0.007391573 5 6 0.004076343 0.000267055 -0.004070842 6 6 -0.002473588 -0.000151503 0.000581097 7 6 -0.000092125 -0.000245633 0.002492195 8 1 0.000225942 0.000020725 0.000014972 9 1 0.000132864 0.000097107 -0.000119287 10 1 -0.000416502 -0.000129185 0.000317032 11 7 0.000843997 -0.002816392 -0.002395010 12 1 0.001787211 0.000745008 -0.002601020 13 1 0.004293485 0.001675179 0.003937471 14 9 -0.010263611 0.000601689 -0.004787478 15 9 0.005761707 0.010081095 -0.005068213 16 9 0.006009899 -0.011346252 -0.005077462 ------------------------------------------------------------------- Cartesian Forces: Max 0.011346252 RMS 0.003998150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013783273 RMS 0.003367689 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.73D-02 DEPred=-2.37D-02 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 8.4853D-01 1.4480D+00 Trust test= 7.32D-01 RLast= 4.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00240 0.00294 0.01140 0.01230 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01768 0.09725 0.09838 0.15787 0.16000 Eigenvalues --- 0.16000 0.16004 0.16016 0.21944 0.23267 Eigenvalues --- 0.24601 0.24971 0.25000 0.25000 0.25034 Eigenvalues --- 0.28209 0.28710 0.30474 0.33258 0.33450 Eigenvalues --- 0.34760 0.34813 0.34832 0.35606 0.37252 Eigenvalues --- 0.37606 0.39060 0.39513 0.41716 0.41790 Eigenvalues --- 0.41909 0.48011 RFO step: Lambda=-3.81653003D-03 EMin= 2.36626050D-03 Quartic linear search produced a step of -0.12391. Iteration 1 RMS(Cart)= 0.04960381 RMS(Int)= 0.04040190 Iteration 2 RMS(Cart)= 0.03540334 RMS(Int)= 0.00824255 Iteration 3 RMS(Cart)= 0.00783020 RMS(Int)= 0.00395109 Iteration 4 RMS(Cart)= 0.00017948 RMS(Int)= 0.00394631 Iteration 5 RMS(Cart)= 0.00000288 RMS(Int)= 0.00394631 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00394631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77907 0.00953 0.00984 0.01898 0.02881 2.80788 R2 2.55037 0.01133 0.01998 0.01118 0.03116 2.58153 R3 2.57910 0.01266 0.01697 0.01644 0.03341 2.61252 R4 2.56537 0.01378 0.01805 0.01837 0.03642 2.60179 R5 2.67504 0.00371 0.00072 0.00704 0.00777 2.68281 R6 2.65543 0.00159 0.00113 0.00129 0.00243 2.65786 R7 2.66548 0.00468 -0.00089 0.00823 0.00734 2.67281 R8 2.61102 0.00653 0.01896 0.00017 0.01913 2.63015 R9 2.63758 -0.00317 0.00283 -0.00999 -0.00717 2.63042 R10 2.66513 0.00094 0.00106 -0.00020 0.00085 2.66598 R11 2.06464 0.00033 -0.00080 0.00111 0.00031 2.06495 R12 2.60906 -0.00045 0.00453 -0.00618 -0.00165 2.60741 R13 2.05783 -0.00017 0.00016 -0.00055 -0.00039 2.05743 R14 2.04591 -0.00020 0.00056 -0.00141 -0.00084 2.04506 R15 1.88989 0.00278 0.00791 -0.00203 0.00589 1.89577 R16 1.88978 0.00570 0.00800 0.00460 0.01260 1.90238 A1 1.98629 0.00111 -0.00204 0.01009 0.00807 1.99436 A2 1.98810 -0.00036 -0.00268 0.00422 0.00156 1.98966 A3 1.99611 -0.00136 -0.00330 0.00186 -0.00141 1.99470 A4 1.83234 -0.00045 0.00229 -0.00793 -0.00563 1.82671 A5 1.83289 0.00026 0.00218 -0.00477 -0.00256 1.83033 A6 1.80918 0.00089 0.00464 -0.00603 -0.00138 1.80780 A7 2.11898 0.00200 -0.00052 0.00824 0.00771 2.12669 A8 2.07635 0.00003 0.00021 -0.00188 -0.00169 2.07466 A9 2.08784 -0.00203 0.00031 -0.00634 -0.00602 2.08183 A10 2.14120 0.00034 -0.00235 0.00583 0.00349 2.14468 A11 2.09165 0.00547 0.00075 0.01782 0.01857 2.11022 A12 2.05028 -0.00581 0.00160 -0.02363 -0.02203 2.02825 A13 2.00371 -0.00133 0.00555 -0.01172 -0.00618 1.99752 A14 2.16653 0.00215 -0.00470 0.01254 0.00782 2.17435 A15 2.07578 -0.00066 0.00060 -0.00252 -0.00191 2.07388 A16 2.04086 -0.00150 0.00410 -0.01001 -0.00590 2.03495 A17 2.08433 -0.00028 0.00082 -0.00357 -0.00275 2.08158 A18 2.11046 0.00018 -0.00062 0.00319 0.00258 2.11304 A19 2.08838 0.00010 -0.00020 0.00037 0.00017 2.08855 A20 2.08246 0.00115 0.00041 0.00306 0.00349 2.08595 A21 2.09187 -0.00068 0.00063 -0.00283 -0.00222 2.08965 A22 2.10884 -0.00047 -0.00103 -0.00024 -0.00128 2.10757 A23 2.14885 0.00244 -0.00444 0.00457 -0.01747 2.13138 A24 2.02100 -0.00209 0.00603 -0.03115 -0.04311 1.97789 A25 2.10638 -0.00056 -0.00074 -0.01519 -0.03604 2.07033 D1 -3.12449 0.00009 -0.00161 0.02822 0.02660 -3.09790 D2 0.01159 0.00021 -0.00108 0.03156 0.03048 0.04208 D3 -1.02460 0.00007 -0.00213 0.02864 0.02651 -0.99810 D4 2.11148 0.00018 -0.00160 0.03198 0.03039 2.14188 D5 1.05185 -0.00006 -0.00045 0.02523 0.02479 1.07664 D6 -2.09525 0.00006 0.00008 0.02858 0.02867 -2.06658 D7 -3.12009 0.00009 -0.00211 0.01251 0.01038 -3.10971 D8 0.00967 0.00017 -0.00068 0.01333 0.01268 0.02235 D9 0.02705 -0.00003 -0.00265 0.00913 0.00647 0.03351 D10 -3.12638 0.00005 -0.00121 0.00995 0.00876 -3.11762 D11 3.13136 -0.00010 0.00090 -0.00829 -0.00737 3.12399 D12 -0.00546 -0.00009 0.00053 -0.00636 -0.00581 -0.01127 D13 -0.01564 0.00003 0.00142 -0.00496 -0.00354 -0.01918 D14 3.13073 0.00003 0.00105 -0.00303 -0.00199 3.12874 D15 -0.01645 -0.00001 0.00171 -0.00589 -0.00419 -0.02064 D16 3.13671 -0.00016 0.00031 -0.00696 -0.00664 3.13007 D17 0.16202 0.00031 0.01159 -0.08482 -0.07734 0.08468 D18 -3.10553 -0.00165 0.02592 -0.46229 -0.43223 2.74543 D19 -2.99080 0.00043 0.01295 -0.08385 -0.07504 -3.06585 D20 0.02484 -0.00154 0.02728 -0.46132 -0.42993 -0.40509 D21 -0.00469 0.00001 0.00035 -0.00126 -0.00091 -0.00560 D22 -3.13984 -0.00007 -0.00017 -0.00220 -0.00237 3.14098 D23 0.01523 -0.00001 -0.00148 0.00504 0.00356 0.01879 D24 -3.13258 0.00003 -0.00089 0.00385 0.00296 -3.12961 D25 -3.13269 0.00007 -0.00097 0.00598 0.00500 -3.12769 D26 0.00269 0.00011 -0.00038 0.00479 0.00441 0.00710 D27 -0.00441 0.00002 0.00052 -0.00159 -0.00107 -0.00548 D28 3.13236 0.00001 0.00090 -0.00354 -0.00265 3.12972 D29 -3.13987 -0.00002 -0.00006 -0.00043 -0.00049 -3.14036 D30 -0.00310 -0.00002 0.00032 -0.00238 -0.00207 -0.00517 Item Value Threshold Converged? Maximum Force 0.013783 0.000450 NO RMS Force 0.003368 0.000300 NO Maximum Displacement 0.576360 0.001800 NO RMS Displacement 0.084674 0.001200 NO Predicted change in Energy=-1.884181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022303 -0.013097 0.045922 2 6 0 0.020205 -0.013617 1.531181 3 6 0 1.246317 -0.056260 2.245557 4 6 0 1.311164 -0.095504 3.657918 5 6 0 0.072775 -0.062759 4.292634 6 6 0 -1.167672 0.010397 3.624627 7 6 0 -1.190717 0.031426 2.245200 8 1 0 -2.129117 0.076165 1.708021 9 1 0 -2.103655 0.043999 4.179766 10 1 0 0.039504 -0.090373 5.384504 11 7 0 2.465031 -0.072854 1.573541 12 1 0 2.525401 0.016210 0.576127 13 1 0 3.233972 0.255179 2.134399 14 9 0 -1.279353 0.085192 -0.479779 15 9 0 0.682615 1.023842 -0.536412 16 9 0 0.517274 -1.137948 -0.536454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485868 0.000000 3 C 2.539617 1.419684 0.000000 4 C 3.851161 2.489234 1.414393 0.000000 5 C 4.248067 2.762390 2.359611 1.391956 0.000000 6 C 3.757600 2.407103 2.780939 2.481320 1.410778 7 C 2.490783 1.406479 2.438611 2.875985 2.407752 8 H 2.684997 2.158453 3.420532 3.958169 3.398214 9 H 4.628601 3.395453 3.869564 3.457278 2.181968 10 H 5.339499 3.854135 3.363115 2.144351 1.092725 11 N 2.919593 2.445911 1.391814 2.382551 3.621665 12 H 2.602456 2.681236 2.104354 3.314255 4.453542 13 H 3.877762 3.280918 2.014974 2.478160 3.840863 14 F 1.366088 2.396367 3.718397 4.885075 4.962466 15 F 1.382485 2.406252 3.037060 4.386389 4.987213 16 F 1.376807 2.405476 3.072644 4.394281 4.967263 6 7 8 9 10 6 C 0.000000 7 C 1.379780 0.000000 8 H 2.145247 1.082201 0.000000 9 H 1.088747 2.139196 2.472086 0.000000 10 H 2.136491 3.373945 4.271672 2.462231 0.000000 11 N 4.172580 3.718400 4.598532 5.261079 4.517402 12 H 4.788756 4.073767 4.790545 5.866442 5.414012 13 H 4.653511 4.431728 5.382989 5.719998 4.570253 14 F 4.106607 2.726950 2.347051 4.732074 6.013320 15 F 4.665285 3.497374 3.720404 5.564685 6.059068 16 F 4.633826 3.467315 3.676293 5.523495 6.031867 11 12 13 14 15 11 N 0.000000 12 H 1.003201 0.000000 13 H 1.006696 1.728407 0.000000 14 F 4.273349 3.949159 5.218517 0.000000 15 F 2.971809 2.376747 3.772731 2.175681 0.000000 16 F 3.062722 2.569532 4.056440 2.174202 2.168104 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398581 -0.257721 0.007731 2 6 0 -0.086858 -0.223910 -0.003763 3 6 0 -0.808548 0.998550 0.012304 4 6 0 -2.221516 1.055790 0.039695 5 6 0 -2.848862 -0.186675 0.023489 6 6 0 -2.173222 -1.424264 -0.023191 7 6 0 -0.793565 -1.439588 -0.033341 8 1 0 -0.250694 -2.375457 -0.057811 9 1 0 -2.722718 -2.363921 -0.044863 10 1 0 -3.940704 -0.225859 0.043379 11 7 0 -0.143667 2.221284 0.012985 12 1 0 0.854041 2.285954 -0.069528 13 1 0 -0.706376 2.981171 -0.332508 14 9 0 1.932210 -1.513176 -0.064871 15 9 0 1.984832 0.432656 -1.036755 16 9 0 1.969186 0.304524 1.127503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9114677 0.9349529 0.7065352 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.7997107330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.90D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164709/Gau-484806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.005840 0.000301 -0.005016 Ang= -0.88 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) = -624.222694872 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0034 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 -0.001370219 0.001841333 -0.000126536 2 6 0.001718993 -0.000767643 -0.001345605 3 6 -0.004422708 0.000239950 -0.003021830 4 6 0.000214121 0.003411050 0.002479822 5 6 0.000801399 0.000553738 -0.000411098 6 6 -0.000989129 -0.000364397 -0.000274797 7 6 -0.000698281 -0.001459267 0.000437066 8 1 -0.000121247 -0.000054427 -0.000361957 9 1 0.000234851 0.000036964 -0.000031860 10 1 -0.000375530 -0.000059243 0.000575241 11 7 0.001920971 -0.005699586 -0.000650286 12 1 -0.000264281 0.005109882 -0.001610603 13 1 0.001541660 -0.001913666 0.000770193 14 9 0.003238974 -0.000400068 0.001705046 15 9 -0.001279390 -0.001998572 0.000758439 16 9 -0.000150184 0.001523953 0.001108764 ------------------------------------------------------------------- Cartesian Forces: Max 0.005699586 RMS 0.001816345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003902129 RMS 0.001293958 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.84D-04 DEPred=-1.88D-03 R= 2.04D-01 Trust test= 2.04D-01 RLast= 6.31D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00666 0.00855 0.01148 0.01236 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01887 0.09648 0.09811 0.15788 0.16000 Eigenvalues --- 0.16000 0.16008 0.16058 0.21780 0.23163 Eigenvalues --- 0.24361 0.24829 0.24991 0.25000 0.25043 Eigenvalues --- 0.26718 0.29009 0.30356 0.33411 0.33437 Eigenvalues --- 0.34796 0.34811 0.34852 0.36037 0.37352 Eigenvalues --- 0.37698 0.38485 0.39296 0.41369 0.41789 Eigenvalues --- 0.42185 0.46370 RFO step: Lambda=-2.47591655D-03 EMin= 2.36681585D-03 Quartic linear search produced a step of -0.44159. Iteration 1 RMS(Cart)= 0.05921371 RMS(Int)= 0.02591639 Iteration 2 RMS(Cart)= 0.02758517 RMS(Int)= 0.00211047 Iteration 3 RMS(Cart)= 0.00176155 RMS(Int)= 0.00110513 Iteration 4 RMS(Cart)= 0.00000513 RMS(Int)= 0.00110513 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80788 -0.00346 -0.01272 0.02603 0.01330 2.82119 R2 2.58153 -0.00367 -0.01376 0.02606 0.01229 2.59383 R3 2.61252 -0.00247 -0.01476 0.03216 0.01740 2.62992 R4 2.60179 -0.00177 -0.01608 0.03670 0.02061 2.62240 R5 2.68281 -0.00219 -0.00343 0.00674 0.00329 2.68611 R6 2.65786 0.00054 -0.00108 0.00384 0.00275 2.66061 R7 2.67281 0.00249 -0.00324 0.01376 0.01051 2.68333 R8 2.63015 0.00355 -0.00845 0.02413 0.01568 2.64582 R9 2.63042 0.00038 0.00316 -0.00904 -0.00586 2.62456 R10 2.66598 0.00069 -0.00038 0.00194 0.00158 2.66757 R11 2.06495 0.00059 -0.00014 0.00174 0.00160 2.06655 R12 2.60741 -0.00026 0.00073 -0.00349 -0.00275 2.60466 R13 2.05743 -0.00022 0.00017 -0.00090 -0.00072 2.05671 R14 2.04506 0.00028 0.00037 -0.00065 -0.00028 2.04478 R15 1.89577 0.00204 -0.00260 0.00829 0.00569 1.90146 R16 1.90238 0.00098 -0.00557 0.01508 0.00952 1.91190 A1 1.99436 -0.00040 -0.00356 0.00916 0.00560 1.99996 A2 1.98966 0.00074 -0.00069 0.00377 0.00308 1.99274 A3 1.99470 -0.00080 0.00062 -0.00366 -0.00304 1.99166 A4 1.82671 0.00008 0.00249 -0.00591 -0.00343 1.82329 A5 1.83033 0.00064 0.00113 -0.00165 -0.00052 1.82981 A6 1.80780 -0.00019 0.00061 -0.00328 -0.00267 1.80513 A7 2.12669 -0.00090 -0.00341 0.00746 0.00403 2.13072 A8 2.07466 -0.00025 0.00074 -0.00240 -0.00168 2.07299 A9 2.08183 0.00115 0.00266 -0.00503 -0.00250 2.07933 A10 2.14468 -0.00061 -0.00154 0.00359 0.00199 2.14667 A11 2.11022 -0.00001 -0.00820 0.02275 0.01458 2.12479 A12 2.02825 0.00062 0.00973 -0.02631 -0.01655 2.01170 A13 1.99752 -0.00028 0.00273 -0.00949 -0.00681 1.99071 A14 2.17435 0.00017 -0.00345 0.01187 0.00838 2.18273 A15 2.07388 0.00028 0.00084 -0.00149 -0.00066 2.07321 A16 2.03495 -0.00045 0.00261 -0.01032 -0.00773 2.02722 A17 2.08158 -0.00023 0.00122 -0.00416 -0.00297 2.07861 A18 2.11304 0.00002 -0.00114 0.00320 0.00206 2.11510 A19 2.08855 0.00021 -0.00008 0.00100 0.00093 2.08948 A20 2.08595 -0.00017 -0.00154 0.00393 0.00234 2.08829 A21 2.08965 -0.00018 0.00098 -0.00374 -0.00275 2.08691 A22 2.10757 0.00035 0.00056 -0.00015 0.00042 2.10799 A23 2.13138 -0.00158 0.00771 -0.02705 -0.01474 2.11665 A24 1.97789 0.00102 0.01904 -0.05380 -0.02997 1.94793 A25 2.07033 -0.00028 0.01592 -0.04801 -0.02631 2.04403 D1 -3.09790 -0.00060 -0.01174 -0.01432 -0.02608 -3.12397 D2 0.04208 -0.00017 -0.01346 0.00758 -0.00588 0.03620 D3 -0.99810 -0.00022 -0.01171 -0.01218 -0.02389 -1.02198 D4 2.14188 0.00020 -0.01342 0.00973 -0.00369 2.13819 D5 1.07664 -0.00051 -0.01095 -0.01646 -0.02740 1.04923 D6 -2.06658 -0.00009 -0.01266 0.00545 -0.00720 -2.07378 D7 -3.10971 -0.00067 -0.00458 -0.00383 -0.00840 -3.11811 D8 0.02235 -0.00070 -0.00560 -0.00133 -0.00691 0.01543 D9 0.03351 -0.00109 -0.00286 -0.02583 -0.02867 0.00484 D10 -3.11762 -0.00112 -0.00387 -0.02333 -0.02718 3.13838 D11 3.12399 0.00033 0.00326 -0.00194 0.00135 3.12533 D12 -0.01127 0.00003 0.00257 -0.00888 -0.00630 -0.01757 D13 -0.01918 0.00075 0.00156 0.01941 0.02094 0.00176 D14 3.12874 0.00044 0.00088 0.01247 0.01330 -3.14114 D15 -0.02064 0.00060 0.00185 0.01291 0.01479 -0.00585 D16 3.13007 0.00063 0.00293 0.01027 0.01324 -3.13987 D17 0.08468 0.00390 0.03415 0.31496 0.35061 0.43529 D18 2.74543 0.00207 0.19087 0.02255 0.21192 2.95735 D19 -3.06585 0.00387 0.03314 0.31744 0.35208 -2.71377 D20 -0.40509 0.00204 0.18985 0.02503 0.21338 -0.19171 D21 -0.00560 0.00023 0.00040 0.00581 0.00624 0.00064 D22 3.14098 -0.00015 0.00105 -0.00716 -0.00614 3.13483 D23 0.01879 -0.00054 -0.00157 -0.01156 -0.01316 0.00562 D24 -3.12961 -0.00026 -0.00131 -0.00457 -0.00591 -3.13553 D25 -3.12769 -0.00016 -0.00221 0.00116 -0.00106 -3.12875 D26 0.00710 0.00012 -0.00195 0.00815 0.00619 0.01329 D27 -0.00548 0.00000 0.00047 -0.00162 -0.00119 -0.00667 D28 3.12972 0.00031 0.00117 0.00539 0.00654 3.13626 D29 -3.14036 -0.00027 0.00022 -0.00852 -0.00834 3.13449 D30 -0.00517 0.00004 0.00091 -0.00151 -0.00061 -0.00577 Item Value Threshold Converged? Maximum Force 0.003902 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.465599 0.001800 NO RMS Displacement 0.080518 0.001200 NO Predicted change in Energy=-2.133640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045254 -0.024223 0.030537 2 6 0 0.012108 -0.012876 1.522300 3 6 0 1.243471 -0.059513 2.230837 4 6 0 1.319589 -0.077652 3.648635 5 6 0 0.084451 -0.038380 4.282522 6 6 0 -1.163344 0.014565 3.624598 7 6 0 -1.194666 0.023031 2.246655 8 1 0 -2.136105 0.058199 1.714403 9 1 0 -2.095297 0.049003 4.185683 10 1 0 0.052696 -0.055471 5.375499 11 7 0 2.474870 -0.100490 1.565791 12 1 0 2.577093 0.262594 0.632957 13 1 0 3.247506 0.041888 2.203257 14 9 0 -1.312089 0.047675 -0.492886 15 9 0 0.640835 1.024765 -0.574209 16 9 0 0.515578 -1.153115 -0.549829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492909 0.000000 3 C 2.550172 1.421426 0.000000 4 C 3.867335 2.496998 1.419956 0.000000 5 C 4.253986 2.761287 2.356520 1.388856 0.000000 6 C 3.764160 2.408754 2.782232 2.484761 1.411617 7 C 2.496910 1.407936 2.439586 2.880480 2.405134 8 H 2.685863 2.157957 3.420833 3.962516 3.396386 9 H 4.633926 3.396850 3.870474 3.459178 2.183648 10 H 5.345951 3.853648 3.362568 2.141861 1.093572 11 N 2.951922 2.464703 1.400110 2.381898 3.619197 12 H 2.705896 2.728728 2.106067 3.285026 4.429805 13 H 3.945548 3.306736 2.006789 2.412524 3.786120 14 F 1.372594 2.412083 3.736448 4.908527 4.976169 15 F 1.391694 2.422261 3.067101 4.416836 5.002767 16 F 1.387715 2.418129 3.075369 4.407965 4.977963 6 7 8 9 10 6 C 0.000000 7 C 1.378325 0.000000 8 H 2.144064 1.082052 0.000000 9 H 1.088365 2.138139 2.471634 0.000000 10 H 2.132912 3.369235 4.267013 2.457733 0.000000 11 N 4.181929 3.734211 4.616098 5.269973 4.514735 12 H 4.796071 4.109450 4.839994 5.873560 5.381956 13 H 4.634281 4.442425 5.405786 5.698738 4.503267 14 F 4.120303 2.742167 2.356107 4.743672 6.025880 15 F 4.680336 3.511383 3.726043 5.576298 6.075512 16 F 4.648450 3.482610 3.691267 5.539569 6.043889 11 12 13 14 15 11 N 0.000000 12 H 1.006210 0.000000 13 H 1.011732 1.721630 0.000000 14 F 4.312907 4.054559 5.297088 0.000000 15 F 3.034713 2.405670 3.933841 2.185231 0.000000 16 F 3.069641 2.766416 4.058442 2.187580 2.181616 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407505 -0.252128 0.006654 2 6 0 -0.085088 -0.225805 -0.009120 3 6 0 -0.818952 0.991350 0.011638 4 6 0 -2.238060 1.038528 0.025138 5 6 0 -2.846271 -0.209964 0.008853 6 6 0 -2.162653 -1.444714 -0.017999 7 6 0 -0.784340 -1.447747 -0.022801 8 1 0 -0.232723 -2.378509 -0.038204 9 1 0 -2.704335 -2.388547 -0.035276 10 1 0 -3.938404 -0.263931 0.024152 11 7 0 -0.179516 2.236782 0.029771 12 1 0 0.751962 2.351069 -0.333198 13 1 0 -0.832384 2.993142 -0.129238 14 9 0 1.957093 -1.509060 -0.039069 15 9 0 2.000736 0.425512 -1.054334 16 9 0 1.973243 0.342680 1.125536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8923780 0.9274371 0.7007171 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.2148365407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.05D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164709/Gau-484806.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999983 0.003047 0.000302 -0.004985 Ang= 0.67 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) = -624.224341246 A.U. after 14 cycles NFock= 14 Conv=0.27D-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 0.001936246 -0.002564243 -0.003929178 2 6 0.003560209 -0.001347343 -0.004500181 3 6 0.000516994 0.004101467 -0.001124976 4 6 -0.000734697 0.000201861 -0.002740745 5 6 -0.002010618 -0.001382318 0.003642939 6 6 0.000480194 0.000173861 -0.000693501 7 6 -0.000456443 0.000368420 -0.001391361 8 1 -0.000265660 0.000063021 -0.000481828 9 1 0.000314659 -0.000034951 0.000140790 10 1 -0.000026270 0.000452388 0.000364545 11 7 -0.000482380 -0.006411019 -0.001509339 12 1 -0.001247971 0.002611576 -0.000535867 13 1 -0.002140938 0.001577417 -0.000531510 14 9 0.008550287 -0.000541536 0.004602524 15 9 -0.003335520 -0.006273930 0.004265210 16 9 -0.004658092 0.009005327 0.004422478 ------------------------------------------------------------------- Cartesian Forces: Max 0.009005327 RMS 0.003079537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011057859 RMS 0.002826769 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.65D-03 DEPred=-2.13D-03 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 5.89D-01 DXNew= 1.4270D+00 1.7667D+00 Trust test= 7.72D-01 RLast= 5.89D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00749 0.01012 0.01236 0.01247 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01769 Eigenvalues --- 0.02013 0.09587 0.09808 0.15750 0.15990 Eigenvalues --- 0.16000 0.16037 0.16052 0.21985 0.23218 Eigenvalues --- 0.24690 0.24929 0.24988 0.25038 0.25269 Eigenvalues --- 0.28012 0.29885 0.30229 0.33354 0.33513 Eigenvalues --- 0.34791 0.34811 0.34856 0.36802 0.37377 Eigenvalues --- 0.37821 0.38992 0.40972 0.41335 0.41790 Eigenvalues --- 0.45631 0.70568 RFO step: Lambda=-1.15167639D-03 EMin= 2.31613388D-03 Quartic linear search produced a step of -0.11083. Iteration 1 RMS(Cart)= 0.03323454 RMS(Int)= 0.00171104 Iteration 2 RMS(Cart)= 0.00142172 RMS(Int)= 0.00108331 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00108330 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00108330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82119 -0.00945 -0.00147 -0.00696 -0.00844 2.81275 R2 2.59383 -0.00968 -0.00136 -0.00446 -0.00582 2.58801 R3 2.62992 -0.00823 -0.00193 0.00085 -0.00108 2.62884 R4 2.62240 -0.01106 -0.00228 -0.00253 -0.00481 2.61759 R5 2.68611 -0.00707 -0.00036 -0.00743 -0.00779 2.67832 R6 2.66061 -0.00043 -0.00031 0.00090 0.00059 2.66121 R7 2.68333 -0.00023 -0.00117 0.00561 0.00445 2.68778 R8 2.64582 -0.00212 -0.00174 0.00678 0.00504 2.65087 R9 2.62456 0.00282 0.00065 0.00034 0.00099 2.62554 R10 2.66757 0.00047 -0.00018 0.00200 0.00182 2.66939 R11 2.06655 0.00036 -0.00018 0.00135 0.00117 2.06772 R12 2.60466 0.00083 0.00030 -0.00001 0.00028 2.60494 R13 2.05671 -0.00020 0.00008 -0.00072 -0.00064 2.05607 R14 2.04478 0.00047 0.00003 0.00055 0.00058 2.04536 R15 1.90146 0.00131 -0.00063 0.00592 0.00529 1.90675 R16 1.91190 -0.00175 -0.00105 0.00418 0.00312 1.91502 A1 1.99996 -0.00148 -0.00062 -0.00056 -0.00118 1.99878 A2 1.99274 -0.00113 -0.00034 -0.00232 -0.00266 1.99008 A3 1.99166 0.00090 0.00034 0.00001 0.00034 1.99201 A4 1.82329 0.00147 0.00038 0.00174 0.00212 1.82541 A5 1.82981 0.00038 0.00006 0.00112 0.00118 1.83099 A6 1.80513 0.00014 0.00030 0.00045 0.00074 1.80588 A7 2.13072 -0.00361 -0.00045 -0.00506 -0.00551 2.12521 A8 2.07299 0.00109 0.00019 0.00260 0.00278 2.07577 A9 2.07933 0.00253 0.00028 0.00253 0.00282 2.08215 A10 2.14667 -0.00025 -0.00022 -0.00021 -0.00047 2.14620 A11 2.12479 -0.00554 -0.00162 -0.00290 -0.00458 2.12021 A12 2.01170 0.00579 0.00183 0.00299 0.00476 2.01646 A13 1.99071 0.00080 0.00075 -0.00120 -0.00042 1.99029 A14 2.18273 -0.00212 -0.00093 0.00011 -0.00085 2.18188 A15 2.07321 0.00110 0.00007 0.00185 0.00189 2.07511 A16 2.02722 0.00103 0.00086 -0.00188 -0.00105 2.02617 A17 2.07861 0.00002 0.00033 -0.00047 -0.00014 2.07847 A18 2.11510 -0.00030 -0.00023 -0.00069 -0.00092 2.11418 A19 2.08948 0.00028 -0.00010 0.00116 0.00105 2.09053 A20 2.08829 -0.00098 -0.00026 -0.00076 -0.00102 2.08727 A21 2.08691 0.00020 0.00030 -0.00139 -0.00109 2.08582 A22 2.10799 0.00079 -0.00005 0.00216 0.00211 2.11010 A23 2.11665 -0.00264 0.00163 -0.03499 -0.03731 2.07933 A24 1.94793 -0.00116 0.00332 -0.04248 -0.04346 1.90447 A25 2.04403 0.00116 0.00292 -0.03505 -0.03802 2.00600 D1 -3.12397 0.00047 0.00289 0.05347 0.05636 -3.06761 D2 0.03620 0.00018 0.00065 0.04877 0.04943 0.08562 D3 -1.02198 0.00040 0.00265 0.05355 0.05619 -0.96579 D4 2.13819 0.00010 0.00041 0.04885 0.04926 2.18745 D5 1.04923 0.00042 0.00304 0.05239 0.05543 1.10466 D6 -2.07378 0.00012 0.00080 0.04769 0.04849 -2.02529 D7 -3.11811 0.00007 0.00093 0.00160 0.00253 -3.11558 D8 0.01543 -0.00039 0.00077 -0.01820 -0.01740 -0.00197 D9 0.00484 0.00036 0.00318 0.00631 0.00949 0.01433 D10 3.13838 -0.00010 0.00301 -0.01349 -0.01044 3.12794 D11 3.12533 -0.00013 -0.00015 -0.00288 -0.00301 3.12233 D12 -0.01757 -0.00000 0.00070 -0.00075 -0.00004 -0.01761 D13 0.00176 -0.00035 -0.00232 -0.00736 -0.00968 -0.00792 D14 -3.14114 -0.00023 -0.00147 -0.00523 -0.00671 3.13533 D15 -0.00585 -0.00004 -0.00164 0.00051 -0.00112 -0.00697 D16 -3.13987 0.00044 -0.00147 0.01915 0.01775 -3.12213 D17 0.43529 0.00203 -0.03886 0.15303 0.11228 0.54757 D18 2.95735 -0.00163 -0.02349 -0.03628 -0.05786 2.89949 D19 -2.71377 0.00158 -0.03902 0.13466 0.09373 -2.62004 D20 -0.19171 -0.00208 -0.02365 -0.05465 -0.07640 -0.26811 D21 0.00064 -0.00029 -0.00069 -0.00662 -0.00731 -0.00667 D22 3.13483 0.00028 0.00068 0.00716 0.00786 -3.14049 D23 0.00562 0.00029 0.00146 0.00569 0.00714 0.01276 D24 -3.13553 0.00026 0.00066 0.00758 0.00822 -3.12730 D25 -3.12875 -0.00026 0.00012 -0.00778 -0.00766 -3.13640 D26 0.01329 -0.00029 -0.00069 -0.00589 -0.00657 0.00672 D27 -0.00667 0.00005 0.00013 0.00177 0.00189 -0.00478 D28 3.13626 -0.00008 -0.00072 -0.00039 -0.00112 3.13514 D29 3.13449 0.00007 0.00092 -0.00010 0.00082 3.13531 D30 -0.00577 -0.00006 0.00007 -0.00225 -0.00219 -0.00796 Item Value Threshold Converged? Maximum Force 0.011058 0.000450 NO RMS Force 0.002827 0.000300 NO Maximum Displacement 0.118395 0.001800 NO RMS Displacement 0.033412 0.001200 NO Predicted change in Energy=-5.605932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039732 -0.034977 0.033937 2 6 0 0.013377 -0.021406 1.521371 3 6 0 1.243274 -0.063187 2.224480 4 6 0 1.322784 -0.082442 3.644436 5 6 0 0.088224 -0.047816 4.280859 6 6 0 -1.160940 0.010099 3.623887 7 6 0 -1.193519 0.020159 2.245833 8 1 0 -2.134511 0.058029 1.712354 9 1 0 -2.091323 0.048051 4.186694 10 1 0 0.056709 -0.058435 5.374546 11 7 0 2.471443 -0.121798 1.549238 12 1 0 2.558099 0.322842 0.647638 13 1 0 3.218953 0.085326 2.201371 14 9 0 -1.297128 0.101957 -0.491203 15 9 0 0.703487 0.974915 -0.568526 16 9 0 0.462243 -1.191316 -0.540165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488444 0.000000 3 C 2.538775 1.417305 0.000000 4 C 3.859327 2.495131 1.422311 0.000000 5 C 4.248869 2.760629 2.358617 1.389378 0.000000 6 C 3.761233 2.408440 2.782796 2.485532 1.412578 7 C 2.495345 1.408250 2.438311 2.880694 2.405996 8 H 2.685858 2.157824 3.418537 3.963024 3.398378 9 H 4.632635 3.396841 3.870683 3.459363 2.183685 10 H 5.341531 3.853597 3.366137 2.144015 1.094192 11 N 2.934224 2.460274 1.402778 2.389733 3.625874 12 H 2.693211 2.712477 2.089070 3.266659 4.408851 13 H 3.915516 3.278645 1.981388 2.388732 3.760780 14 F 1.369514 2.404807 3.722344 4.899128 4.971339 15 F 1.391121 2.415901 3.028186 4.387549 4.994104 16 F 1.385169 2.412489 3.086414 4.413731 4.968879 6 7 8 9 10 6 C 0.000000 7 C 1.378475 0.000000 8 H 2.145716 1.082359 0.000000 9 H 1.088028 2.138637 2.474737 0.000000 10 H 2.133582 3.370177 4.269270 2.456904 0.000000 11 N 4.185184 3.733275 4.612348 5.272936 4.524150 12 H 4.773585 4.089069 4.819163 5.849577 5.361528 13 H 4.605721 4.413177 5.375822 5.669385 4.482131 14 F 4.118368 2.740218 2.357712 4.745142 6.022094 15 F 4.688634 3.525736 3.754641 5.593045 6.066815 16 F 4.627899 3.459914 3.657573 5.513613 6.035867 11 12 13 14 15 11 N 0.000000 12 H 1.009008 0.000000 13 H 1.013385 1.705060 0.000000 14 F 4.291339 4.025981 5.257872 0.000000 15 F 2.968733 2.311674 3.845942 2.184146 0.000000 16 F 3.089718 2.845376 4.092101 2.184111 2.179807 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402710 -0.255997 0.007592 2 6 0 -0.085373 -0.227326 -0.008253 3 6 0 -0.808394 0.991558 0.009525 4 6 0 -2.229475 1.048342 0.026056 5 6 0 -2.845742 -0.196828 0.014380 6 6 0 -2.168520 -1.436029 -0.019202 7 6 0 -0.790108 -1.446403 -0.027467 8 1 0 -0.241387 -2.379155 -0.046976 9 1 0 -2.716112 -2.375986 -0.039927 10 1 0 -3.938785 -0.245898 0.024666 11 7 0 -0.153237 2.231427 0.045337 12 1 0 0.747354 2.324251 -0.400104 13 1 0 -0.817172 2.964173 -0.176526 14 9 0 1.948342 -1.507072 -0.104950 15 9 0 1.994206 0.477582 -1.015742 16 9 0 1.967250 0.277126 1.154661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8981624 0.9310550 0.7035894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.1420797875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.08D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164709/Gau-484806.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999966 -0.007963 -0.000056 0.002101 Ang= -0.94 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) = -624.225315931 A.U. after 14 cycles NFock= 14 Conv=0.98D-09 -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 0.002412317 -0.002578469 -0.004864116 2 6 0.002224862 -0.000058060 -0.002538764 3 6 -0.001655132 0.001462633 0.002194239 4 6 -0.000369089 0.000599360 -0.004397997 5 6 -0.002828283 -0.000085941 0.003282633 6 6 0.001524635 -0.000148166 -0.000477079 7 6 -0.000439728 -0.000091161 -0.001739610 8 1 -0.000211464 0.000142226 -0.000207481 9 1 0.000089932 -0.000055216 0.000182132 10 1 0.000121270 0.000045369 -0.000067113 11 7 0.002233348 -0.003348927 -0.001339575 12 1 -0.001317691 0.001902367 0.000199739 13 1 -0.000564934 0.000148577 -0.000919906 14 9 0.006657157 -0.000766929 0.003458780 15 9 -0.003941145 -0.005244014 0.003523687 16 9 -0.003936055 0.008076350 0.003710432 ------------------------------------------------------------------- Cartesian Forces: Max 0.008076350 RMS 0.002634706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009706526 RMS 0.002146033 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.75D-04 DEPred=-5.61D-04 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.4000D+00 6.9485D-01 Trust test= 1.74D+00 RLast= 2.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00749 0.01083 0.01256 0.01381 Eigenvalues --- 0.01764 0.01765 0.01765 0.01769 0.01793 Eigenvalues --- 0.02108 0.09602 0.09881 0.15584 0.15904 Eigenvalues --- 0.16001 0.16010 0.16214 0.21594 0.23133 Eigenvalues --- 0.24105 0.24872 0.24985 0.25038 0.25446 Eigenvalues --- 0.27286 0.28199 0.32014 0.33222 0.33716 Eigenvalues --- 0.33880 0.34804 0.34825 0.34891 0.37307 Eigenvalues --- 0.37395 0.38526 0.39382 0.41491 0.41788 Eigenvalues --- 0.43837 0.46625 RFO step: Lambda=-1.15016015D-03 EMin= 2.28216421D-03 Quartic linear search produced a step of 0.63386. Iteration 1 RMS(Cart)= 0.02664716 RMS(Int)= 0.00184802 Iteration 2 RMS(Cart)= 0.00117733 RMS(Int)= 0.00141901 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00141900 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00141900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81275 -0.00586 -0.00535 -0.01567 -0.02102 2.79173 R2 2.58801 -0.00752 -0.00369 -0.02090 -0.02459 2.56342 R3 2.62884 -0.00744 -0.00069 -0.02254 -0.02323 2.60561 R4 2.61759 -0.00971 -0.00305 -0.03089 -0.03394 2.58365 R5 2.67832 -0.00385 -0.00494 -0.00744 -0.01237 2.66595 R6 2.66121 -0.00065 0.00038 -0.00202 -0.00165 2.65956 R7 2.68778 -0.00214 0.00282 -0.00849 -0.00566 2.68211 R8 2.65087 0.00135 0.00320 0.01104 0.01423 2.66510 R9 2.62554 0.00255 0.00063 0.00748 0.00811 2.63365 R10 2.66939 -0.00054 0.00115 -0.00215 -0.00100 2.66839 R11 2.06772 -0.00007 0.00074 -0.00095 -0.00020 2.06752 R12 2.60494 0.00056 0.00018 0.00222 0.00240 2.60734 R13 2.05607 0.00002 -0.00040 0.00040 -0.00000 2.05607 R14 2.04536 0.00029 0.00037 0.00082 0.00119 2.04655 R15 1.90675 0.00055 0.00335 0.00124 0.00459 1.91134 R16 1.91502 -0.00098 0.00198 -0.00122 0.00076 1.91578 A1 1.99878 -0.00125 -0.00075 -0.00951 -0.01028 1.98850 A2 1.99008 -0.00042 -0.00169 -0.00245 -0.00417 1.98591 A3 1.99201 0.00102 0.00022 0.00588 0.00610 1.99811 A4 1.82541 0.00064 0.00135 0.00067 0.00196 1.82737 A5 1.83099 -0.00002 0.00075 -0.00075 0.00001 1.83100 A6 1.80588 0.00015 0.00047 0.00737 0.00783 1.81371 A7 2.12521 -0.00128 -0.00349 -0.00159 -0.00509 2.12012 A8 2.07577 -0.00043 0.00176 -0.00354 -0.00179 2.07398 A9 2.08215 0.00171 0.00179 0.00506 0.00683 2.08898 A10 2.14620 -0.00036 -0.00030 -0.00296 -0.00330 2.14290 A11 2.12021 -0.00343 -0.00290 -0.01209 -0.01504 2.10517 A12 2.01646 0.00379 0.00302 0.01554 0.01852 2.03497 A13 1.99029 0.00103 -0.00027 0.00675 0.00649 1.99678 A14 2.18188 -0.00176 -0.00054 -0.00864 -0.00920 2.17269 A15 2.07511 0.00076 0.00120 0.00256 0.00374 2.07885 A16 2.02617 0.00100 -0.00067 0.00614 0.00546 2.03163 A17 2.07847 0.00022 -0.00009 0.00340 0.00331 2.08178 A18 2.11418 -0.00032 -0.00058 -0.00348 -0.00406 2.11012 A19 2.09053 0.00010 0.00067 0.00007 0.00074 2.09127 A20 2.08727 -0.00083 -0.00065 -0.00346 -0.00412 2.08315 A21 2.08582 0.00034 -0.00069 0.00206 0.00137 2.08719 A22 2.11010 0.00049 0.00134 0.00141 0.00274 2.11284 A23 2.07933 -0.00320 -0.02365 -0.02520 -0.05343 2.02590 A24 1.90447 0.00084 -0.02755 0.00977 -0.02283 1.88164 A25 2.00600 0.00042 -0.02410 -0.00120 -0.03322 1.97278 D1 -3.06761 0.00020 0.03573 -0.07006 -0.03435 -3.10196 D2 0.08562 0.00017 0.03133 -0.06164 -0.03034 0.05528 D3 -0.96579 -0.00025 0.03562 -0.07856 -0.04292 -1.00871 D4 2.18745 -0.00028 0.03122 -0.07014 -0.03891 2.14854 D5 1.10466 0.00040 0.03513 -0.06618 -0.03104 1.07362 D6 -2.02529 0.00038 0.03074 -0.05777 -0.02703 -2.05232 D7 -3.11558 -0.00003 0.00160 -0.00151 0.00011 -3.11547 D8 -0.00197 -0.00004 -0.01103 0.02071 0.00966 0.00769 D9 0.01433 -0.00002 0.00601 -0.01001 -0.00399 0.01034 D10 3.12794 -0.00003 -0.00662 0.01221 0.00556 3.13350 D11 3.12233 -0.00006 -0.00191 -0.00615 -0.00806 3.11427 D12 -0.01761 -0.00006 -0.00003 -0.00754 -0.00758 -0.02519 D13 -0.00792 -0.00006 -0.00614 0.00210 -0.00404 -0.01196 D14 3.13533 -0.00007 -0.00425 0.00070 -0.00356 3.13177 D15 -0.00697 0.00009 -0.00071 0.00860 0.00791 0.00093 D16 -3.12213 0.00019 0.01125 -0.01201 -0.00080 -3.12292 D17 0.54757 0.00127 0.07117 0.01479 0.08304 0.63061 D18 2.89949 -0.00046 -0.03667 -0.00227 -0.03606 2.86344 D19 -2.62004 0.00121 0.05941 0.03521 0.09173 -2.52831 D20 -0.26811 -0.00052 -0.04843 0.01814 -0.02737 -0.29549 D21 -0.00667 -0.00006 -0.00463 0.00031 -0.00433 -0.01100 D22 -3.14049 -0.00001 0.00498 -0.00997 -0.00500 3.13769 D23 0.01276 -0.00003 0.00452 -0.00771 -0.00320 0.00957 D24 -3.12730 0.00001 0.00521 -0.00513 0.00007 -3.12723 D25 -3.13640 -0.00007 -0.00485 0.00230 -0.00255 -3.13896 D26 0.00672 -0.00003 -0.00417 0.00489 0.00071 0.00743 D27 -0.00478 0.00007 0.00120 0.00615 0.00734 0.00257 D28 3.13514 0.00007 -0.00071 0.00757 0.00686 -3.14119 D29 3.13531 0.00003 0.00052 0.00360 0.00411 3.13942 D30 -0.00796 0.00003 -0.00139 0.00502 0.00362 -0.00434 Item Value Threshold Converged? Maximum Force 0.009707 0.000450 NO RMS Force 0.002146 0.000300 NO Maximum Displacement 0.098937 0.001800 NO RMS Displacement 0.026583 0.001200 NO Predicted change in Energy=-8.296639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025857 -0.045363 0.045921 2 6 0 0.020580 -0.026066 1.522385 3 6 0 1.244519 -0.083196 2.221633 4 6 0 1.319875 -0.097589 3.638871 5 6 0 0.084197 -0.051770 4.281762 6 6 0 -1.160242 0.017632 3.618103 7 6 0 -1.189455 0.031927 2.238742 8 1 0 -2.127607 0.084976 1.700302 9 1 0 -2.091072 0.064204 4.179516 10 1 0 0.052440 -0.062899 5.375330 11 7 0 2.468044 -0.151639 1.523579 12 1 0 2.518211 0.375197 0.661644 13 1 0 3.209761 0.080967 2.174360 14 9 0 -1.276861 0.065226 -0.466778 15 9 0 0.686521 0.975935 -0.546228 16 9 0 0.488386 -1.177543 -0.522391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477320 0.000000 3 C 2.519724 1.410758 0.000000 4 C 3.837058 2.484512 1.419313 0.000000 5 C 4.237276 2.760231 2.364629 1.393668 0.000000 6 C 3.748504 2.405885 2.782655 2.482879 1.412051 7 C 2.483626 1.407379 2.436755 2.876434 2.408967 8 H 2.677931 2.158400 3.416329 3.959358 3.402163 9 H 4.622091 3.395227 3.870556 3.457316 2.180756 10 H 5.330013 3.853253 3.371538 2.150089 1.094085 11 N 2.900744 2.450684 1.410310 2.407420 3.646954 12 H 2.651089 2.672087 2.065425 3.243982 4.383148 13 H 3.874977 3.256902 1.972653 2.397571 3.771991 14 F 1.356503 2.376648 3.688758 4.860648 4.941134 15 F 1.378830 2.393040 3.015655 4.366766 4.972772 16 F 1.367208 2.392875 3.049426 4.378787 4.950820 6 7 8 9 10 6 C 0.000000 7 C 1.379744 0.000000 8 H 2.149021 1.082988 0.000000 9 H 1.088025 2.140224 2.479570 0.000000 10 H 2.136570 3.374830 4.275547 2.457798 0.000000 11 N 4.192867 3.731280 4.605130 5.280732 4.547416 12 H 4.732813 4.043743 4.769346 5.806689 5.337676 13 H 4.602752 4.399960 5.358381 5.667430 4.498397 14 F 4.086822 2.707137 2.328174 4.717095 5.992802 15 F 4.655161 3.488050 3.709450 5.556881 6.045335 16 F 4.614120 3.449902 3.657559 5.504859 6.017939 11 12 13 14 15 11 N 0.000000 12 H 1.011437 0.000000 13 H 1.013788 1.689119 0.000000 14 F 4.246512 3.971397 5.206308 0.000000 15 F 2.954547 2.274848 3.816977 2.165773 0.000000 16 F 3.026139 2.816582 4.032642 2.159552 2.162706 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392211 -0.259103 0.011605 2 6 0 -0.084538 -0.223293 -0.008501 3 6 0 -0.792147 0.996907 0.016809 4 6 0 -2.209867 1.062912 0.029610 5 6 0 -2.844284 -0.177913 0.016276 6 6 0 -2.172123 -1.419169 -0.020756 7 6 0 -0.792596 -1.439304 -0.034654 8 1 0 -0.247748 -2.374815 -0.063310 9 1 0 -2.727152 -2.354719 -0.042832 10 1 0 -3.937608 -0.216852 0.028526 11 7 0 -0.102484 2.226552 0.053061 12 1 0 0.759039 2.268830 -0.475138 13 1 0 -0.758351 2.957465 -0.198676 14 9 0 1.913456 -1.509031 -0.066386 15 9 0 1.979374 0.430374 -1.028123 16 9 0 1.957090 0.288436 1.129805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9151749 0.9428938 0.7114399 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 619.3473786552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.05D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164709/Gau-484806.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999981 0.004034 -0.000240 0.004552 Ang= 0.70 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -624.225902289 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0034 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 0.000655054 -0.001282995 -0.002073183 2 6 -0.000594223 -0.001249559 0.002806192 3 6 -0.001551283 0.001741361 0.004704373 4 6 0.000697170 0.000125250 -0.001974350 5 6 -0.001129246 -0.000442104 -0.000756049 6 6 0.001314372 0.000322950 0.000806791 7 6 0.000144196 -0.000359113 -0.000395526 8 1 0.000236168 -0.000121593 0.000418791 9 1 -0.000252538 0.000080942 0.000036826 10 1 0.000134285 0.000104637 -0.000370848 11 7 0.001051569 -0.000684826 -0.000585359 12 1 0.000449192 0.000549612 0.000348303 13 1 0.000542207 -0.000407754 -0.000208748 14 9 -0.004049548 0.000943340 -0.001785390 15 9 0.001487110 0.001934072 -0.000945654 16 9 0.000865514 -0.001254219 -0.000026171 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704373 RMS 0.001339617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004855983 RMS 0.001046906 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -5.86D-04 DEPred=-8.30D-04 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 2.4000D+00 5.5209D-01 Trust test= 7.07D-01 RLast= 1.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00781 0.01161 0.01314 0.01560 Eigenvalues --- 0.01764 0.01765 0.01767 0.01774 0.01816 Eigenvalues --- 0.02162 0.09714 0.09950 0.15501 0.15729 Eigenvalues --- 0.16001 0.16017 0.16098 0.21576 0.23177 Eigenvalues --- 0.24122 0.24796 0.25038 0.25089 0.25414 Eigenvalues --- 0.27154 0.28801 0.31935 0.33037 0.33675 Eigenvalues --- 0.34803 0.34809 0.34873 0.37199 0.37323 Eigenvalues --- 0.37556 0.38636 0.40206 0.41431 0.41799 Eigenvalues --- 0.45882 0.53111 RFO step: Lambda=-3.68015255D-04 EMin= 2.25547271D-03 Quartic linear search produced a step of -0.18689. Iteration 1 RMS(Cart)= 0.04362435 RMS(Int)= 0.00147422 Iteration 2 RMS(Cart)= 0.00153133 RMS(Int)= 0.00003884 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00003882 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79173 0.00486 0.00393 0.00727 0.01120 2.80293 R2 2.56342 0.00449 0.00460 0.00462 0.00922 2.57263 R3 2.60561 0.00261 0.00434 0.00213 0.00647 2.61208 R4 2.58365 0.00138 0.00634 -0.00503 0.00131 2.58496 R5 2.66595 0.00192 0.00231 -0.00163 0.00069 2.66664 R6 2.65956 -0.00028 0.00031 -0.00051 -0.00020 2.65936 R7 2.68211 -0.00237 0.00106 -0.00426 -0.00319 2.67893 R8 2.66510 0.00202 -0.00266 0.01154 0.00888 2.67398 R9 2.63365 -0.00024 -0.00151 0.00144 -0.00008 2.63357 R10 2.66839 -0.00122 0.00019 -0.00209 -0.00192 2.66647 R11 2.06752 -0.00038 0.00004 -0.00055 -0.00051 2.06701 R12 2.60734 0.00016 -0.00045 0.00102 0.00056 2.60790 R13 2.05607 0.00024 0.00000 0.00032 0.00032 2.05639 R14 2.04655 -0.00042 -0.00022 -0.00056 -0.00078 2.04577 R15 1.91134 0.00001 -0.00086 0.00340 0.00254 1.91388 R16 1.91578 0.00017 -0.00014 0.00240 0.00226 1.91804 A1 1.98850 0.00054 0.00192 0.00049 0.00242 1.99092 A2 1.98591 -0.00037 0.00078 -0.00396 -0.00318 1.98273 A3 1.99811 -0.00097 -0.00114 -0.00094 -0.00209 1.99602 A4 1.82737 -0.00014 -0.00037 -0.00015 -0.00051 1.82686 A5 1.83100 0.00067 -0.00000 0.00369 0.00369 1.83469 A6 1.81371 0.00038 -0.00146 0.00149 0.00002 1.81373 A7 2.12012 0.00103 0.00095 0.00051 0.00143 2.12155 A8 2.07398 0.00009 0.00033 0.00059 0.00090 2.07488 A9 2.08898 -0.00112 -0.00128 -0.00093 -0.00222 2.08676 A10 2.14290 0.00087 0.00062 0.00232 0.00279 2.14569 A11 2.10517 0.00026 0.00281 -0.00394 -0.00131 2.10386 A12 2.03497 -0.00114 -0.00346 0.00112 -0.00252 2.03245 A13 1.99678 -0.00029 -0.00121 -0.00050 -0.00169 1.99509 A14 2.17269 0.00038 0.00172 -0.00107 0.00061 2.17329 A15 2.07885 -0.00031 -0.00070 0.00030 -0.00043 2.07842 A16 2.03163 -0.00007 -0.00102 0.00068 -0.00037 2.03126 A17 2.08178 0.00015 -0.00062 0.00098 0.00032 2.08210 A18 2.11012 0.00003 0.00076 -0.00069 0.00008 2.11020 A19 2.09127 -0.00018 -0.00014 -0.00026 -0.00039 2.09088 A20 2.08315 0.00002 0.00077 -0.00102 -0.00028 2.08287 A21 2.08719 0.00024 -0.00026 0.00099 0.00075 2.08794 A22 2.11284 -0.00026 -0.00051 0.00003 -0.00047 2.11237 A23 2.02590 0.00010 0.00999 -0.02669 -0.01668 2.00922 A24 1.88164 0.00077 0.00427 -0.02032 -0.01602 1.86562 A25 1.97278 -0.00050 0.00621 -0.02572 -0.01946 1.95332 D1 -3.10196 0.00043 0.00642 0.09256 0.09899 -3.00297 D2 0.05528 0.00034 0.00567 0.07991 0.08558 0.14086 D3 -1.00871 0.00037 0.00802 0.08969 0.09771 -0.91099 D4 2.14854 0.00028 0.00727 0.07704 0.08430 2.23284 D5 1.07362 -0.00014 0.00580 0.08792 0.09372 1.16735 D6 -2.05232 -0.00023 0.00505 0.07527 0.08031 -1.97201 D7 -3.11547 0.00009 -0.00002 0.00977 0.00977 -3.10570 D8 0.00769 -0.00033 -0.00181 -0.02404 -0.02585 -0.01816 D9 0.01034 0.00019 0.00075 0.02254 0.02330 0.03364 D10 3.13350 -0.00022 -0.00104 -0.01127 -0.01233 3.12117 D11 3.11427 0.00012 0.00151 0.00044 0.00195 3.11622 D12 -0.02519 0.00007 0.00142 0.00185 0.00327 -0.02191 D13 -0.01196 0.00000 0.00075 -0.01199 -0.01122 -0.02318 D14 3.13177 -0.00004 0.00067 -0.01058 -0.00990 3.12187 D15 0.00093 -0.00019 -0.00148 -0.01382 -0.01533 -0.01439 D16 -3.12292 0.00020 0.00015 0.01876 0.01893 -3.10399 D17 0.63061 0.00066 -0.01552 0.12638 0.11085 0.74146 D18 2.86344 0.00072 0.00674 0.05255 0.05924 2.92268 D19 -2.52831 0.00029 -0.01714 0.09461 0.07751 -2.45080 D20 -0.29549 0.00035 0.00512 0.02078 0.02590 -0.26958 D21 -0.01100 -0.00001 0.00081 -0.00475 -0.00394 -0.01495 D22 3.13769 0.00015 0.00093 0.01089 0.01183 -3.13366 D23 0.00957 0.00019 0.00060 0.01454 0.01514 0.02471 D24 -3.12723 0.00009 -0.00001 0.00921 0.00921 -3.11802 D25 -3.13896 0.00003 0.00048 -0.00072 -0.00024 -3.13920 D26 0.00743 -0.00007 -0.00013 -0.00605 -0.00618 0.00125 D27 0.00257 -0.00017 -0.00137 -0.00555 -0.00691 -0.00434 D28 -3.14119 -0.00013 -0.00128 -0.00699 -0.00826 3.13374 D29 3.13942 -0.00007 -0.00077 -0.00028 -0.00105 3.13837 D30 -0.00434 -0.00003 -0.00068 -0.00172 -0.00239 -0.00673 Item Value Threshold Converged? Maximum Force 0.004856 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.167322 0.001800 NO RMS Displacement 0.043637 0.001200 NO Predicted change in Energy=-2.335004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032164 -0.056838 0.037789 2 6 0 0.017233 -0.032756 1.520018 3 6 0 1.242967 -0.061163 2.218620 4 6 0 1.323323 -0.081990 3.633814 5 6 0 0.088389 -0.053769 4.279057 6 6 0 -1.157299 0.009164 3.619268 7 6 0 -1.191095 0.016917 2.239664 8 1 0 -2.131387 0.057289 1.704700 9 1 0 -2.087038 0.050381 4.183229 10 1 0 0.059524 -0.059580 5.372477 11 7 0 2.469224 -0.136035 1.516522 12 1 0 2.531572 0.454330 0.695966 13 1 0 3.205039 0.066411 2.185690 14 9 0 -1.274697 0.147135 -0.479765 15 9 0 0.758008 0.908178 -0.558030 16 9 0 0.399843 -1.227675 -0.522269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483248 0.000000 3 C 2.526262 1.411125 0.000000 4 C 3.843094 2.485241 1.417627 0.000000 5 C 4.242982 2.760036 2.361886 1.393627 0.000000 6 C 3.754634 2.405853 2.779935 2.482338 1.411035 7 C 2.489341 1.407272 2.435405 2.876757 2.408568 8 H 2.682975 2.158421 3.415319 3.959279 3.401037 9 H 4.628032 3.395226 3.867954 3.456868 2.180026 10 H 5.335477 3.852784 3.368584 2.149567 1.093816 11 N 2.906865 2.454167 1.415010 2.408098 3.647841 12 H 2.695781 2.690393 2.060270 3.221561 4.366446 13 H 3.886921 3.258076 1.966491 2.379064 3.756346 14 F 1.361380 2.387588 3.696390 4.870702 4.954266 15 F 1.382255 2.398414 2.980703 4.344142 4.977062 16 F 1.367901 2.396906 3.095816 4.408904 4.952554 6 7 8 9 10 6 C 0.000000 7 C 1.380039 0.000000 8 H 2.148658 1.082573 0.000000 9 H 1.088194 2.140392 2.478935 0.000000 10 H 2.135210 3.374080 4.273913 2.456447 0.000000 11 N 4.194555 3.734202 4.608514 5.282575 4.547625 12 H 4.727752 4.053713 4.787313 5.801357 5.314591 13 H 4.592212 4.396744 5.358066 5.656545 4.479481 14 F 4.103034 2.723828 2.348165 4.734213 6.005964 15 F 4.682568 3.524265 3.767302 5.595502 6.049409 16 F 4.594212 3.421749 3.607998 5.473547 6.018994 11 12 13 14 15 11 N 0.000000 12 H 1.012784 0.000000 13 H 1.014985 1.680273 0.000000 14 F 4.252327 3.995547 5.213367 0.000000 15 F 2.884858 2.219011 3.771542 2.171912 0.000000 16 F 3.103334 2.976155 4.108141 2.167024 2.165970 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397284 -0.258451 0.013578 2 6 0 -0.085457 -0.225298 -0.006534 3 6 0 -0.797095 0.993195 0.004419 4 6 0 -2.213001 1.058739 0.028497 5 6 0 -2.845024 -0.183316 0.022194 6 6 0 -2.172086 -1.422730 -0.022835 7 6 0 -0.792229 -1.441895 -0.034474 8 1 0 -0.247320 -2.376941 -0.061452 9 1 0 -2.726150 -2.358990 -0.047297 10 1 0 -3.938048 -0.223773 0.031980 11 7 0 -0.107986 2.227934 0.057324 12 1 0 0.710055 2.289539 -0.536599 13 1 0 -0.785631 2.953198 -0.154769 14 9 0 1.927533 -1.498502 -0.172066 15 9 0 1.981645 0.522407 -0.965918 16 9 0 1.956225 0.198315 1.175518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9104328 0.9398339 0.7093981 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.4899676508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.06D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164709/Gau-484806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.012519 0.000065 -0.001399 Ang= -1.44 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) = -624.226027623 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0034 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 0.001981194 0.000142533 -0.001412991 2 6 -0.000815880 0.001545488 0.000671045 3 6 -0.000565380 -0.002537628 0.003280388 4 6 0.000224331 0.000315163 -0.001751015 5 6 -0.001469700 0.001197510 0.000076322 6 6 0.001067442 -0.000483421 0.000794581 7 6 0.000537105 -0.000373612 -0.001125649 8 1 -0.000070235 0.000089905 0.000099560 9 1 -0.000162139 0.000012422 -0.000012762 10 1 0.000066009 -0.000367119 -0.000159852 11 7 0.001113149 0.001906820 -0.000544438 12 1 0.000218695 -0.000637226 0.000150872 13 1 0.000365215 -0.000578486 -0.000193623 14 9 -0.000471989 -0.000117136 -0.000093333 15 9 -0.001377593 -0.000132602 0.000046344 16 9 -0.000640221 0.000017391 0.000174552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003280388 RMS 0.000983754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001913290 RMS 0.000604592 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.25D-04 DEPred=-2.34D-04 R= 5.37D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4000D+00 8.2565D-01 Trust test= 5.37D-01 RLast= 2.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00325 0.00805 0.01157 0.01398 0.01651 Eigenvalues --- 0.01765 0.01765 0.01766 0.01792 0.01854 Eigenvalues --- 0.02455 0.09727 0.10638 0.15356 0.15495 Eigenvalues --- 0.15999 0.16016 0.16063 0.21173 0.23073 Eigenvalues --- 0.23569 0.24723 0.25051 0.25070 0.26215 Eigenvalues --- 0.26891 0.28802 0.31798 0.32940 0.33991 Eigenvalues --- 0.34806 0.34815 0.34864 0.37296 0.37394 Eigenvalues --- 0.37716 0.38599 0.40490 0.41314 0.41848 Eigenvalues --- 0.45794 0.52174 RFO step: Lambda=-8.57869965D-05 EMin= 3.25064589D-03 Quartic linear search produced a step of -0.30036. Iteration 1 RMS(Cart)= 0.01374978 RMS(Int)= 0.00015727 Iteration 2 RMS(Cart)= 0.00016254 RMS(Int)= 0.00001628 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80293 0.00130 -0.00336 0.00492 0.00155 2.80448 R2 2.57263 0.00045 -0.00277 0.00305 0.00028 2.57291 R3 2.61208 -0.00090 -0.00194 -0.00063 -0.00258 2.60951 R4 2.58496 -0.00029 -0.00039 -0.00139 -0.00178 2.58318 R5 2.66664 0.00150 -0.00021 0.00197 0.00175 2.66839 R6 2.65936 -0.00069 0.00006 -0.00118 -0.00112 2.65824 R7 2.67893 -0.00139 0.00096 -0.00359 -0.00263 2.67629 R8 2.67398 0.00173 -0.00267 0.00202 -0.00065 2.67334 R9 2.63357 0.00054 0.00002 0.00101 0.00103 2.63461 R10 2.66647 -0.00112 0.00058 -0.00218 -0.00160 2.66487 R11 2.06701 -0.00016 0.00015 -0.00049 -0.00034 2.06667 R12 2.60790 0.00032 -0.00017 0.00087 0.00071 2.60861 R13 2.05639 0.00013 -0.00010 0.00038 0.00028 2.05667 R14 2.04577 0.00002 0.00024 -0.00026 -0.00003 2.04574 R15 1.91388 -0.00048 -0.00076 -0.00076 -0.00152 1.91236 R16 1.91804 0.00002 -0.00068 -0.00084 -0.00152 1.91653 A1 1.99092 -0.00064 -0.00073 -0.00206 -0.00279 1.98813 A2 1.98273 0.00096 0.00096 0.00147 0.00242 1.98515 A3 1.99602 0.00000 0.00063 -0.00056 0.00006 1.99608 A4 1.82686 -0.00054 0.00015 -0.00141 -0.00126 1.82561 A5 1.83469 -0.00022 -0.00111 -0.00021 -0.00132 1.83336 A6 1.81373 0.00041 -0.00001 0.00301 0.00300 1.81672 A7 2.12155 0.00191 -0.00043 0.00367 0.00324 2.12478 A8 2.07488 -0.00160 -0.00027 -0.00239 -0.00266 2.07222 A9 2.08676 -0.00032 0.00067 -0.00129 -0.00063 2.08613 A10 2.14569 -0.00017 -0.00084 0.00086 0.00005 2.14574 A11 2.10386 0.00033 0.00039 -0.00149 -0.00106 2.10281 A12 2.03245 -0.00014 0.00076 0.00065 0.00145 2.03390 A13 1.99509 0.00032 0.00051 0.00040 0.00090 1.99599 A14 2.17329 -0.00007 -0.00018 -0.00052 -0.00070 2.17259 A15 2.07842 -0.00004 0.00013 -0.00025 -0.00013 2.07829 A16 2.03126 0.00012 0.00011 0.00086 0.00097 2.03223 A17 2.08210 0.00005 -0.00010 0.00030 0.00022 2.08232 A18 2.11020 0.00007 -0.00002 0.00032 0.00029 2.11050 A19 2.09088 -0.00012 0.00012 -0.00062 -0.00051 2.09037 A20 2.08287 0.00020 0.00008 0.00036 0.00045 2.08332 A21 2.08794 0.00002 -0.00022 0.00061 0.00039 2.08832 A22 2.11237 -0.00023 0.00014 -0.00097 -0.00083 2.11154 A23 2.00922 0.00066 0.00501 0.00692 0.01189 2.02110 A24 1.86562 0.00078 0.00481 0.00639 0.01116 1.87678 A25 1.95332 -0.00015 0.00585 0.00431 0.01008 1.96339 D1 -3.00297 -0.00050 -0.02973 -0.00261 -0.03234 -3.03532 D2 0.14086 -0.00019 -0.02570 0.00263 -0.02307 0.11779 D3 -0.91099 -0.00097 -0.02935 -0.00493 -0.03429 -0.94528 D4 2.23284 -0.00066 -0.02532 0.00031 -0.02501 2.20783 D5 1.16735 0.00031 -0.02815 -0.00023 -0.02839 1.13896 D6 -1.97201 0.00062 -0.02412 0.00501 -0.01911 -1.99112 D7 -3.10570 -0.00012 -0.00293 0.00161 -0.00132 -3.10702 D8 -0.01816 0.00029 0.00777 0.00215 0.00992 -0.00824 D9 0.03364 -0.00043 -0.00700 -0.00366 -0.01067 0.02297 D10 3.12117 -0.00003 0.00370 -0.00313 0.00057 3.12175 D11 3.11622 -0.00003 -0.00058 -0.00109 -0.00166 3.11456 D12 -0.02191 -0.00011 -0.00098 -0.00262 -0.00359 -0.02551 D13 -0.02318 0.00027 0.00337 0.00404 0.00740 -0.01578 D14 3.12187 0.00019 0.00297 0.00251 0.00547 3.12734 D15 -0.01439 0.00020 0.00460 0.00044 0.00506 -0.00934 D16 -3.10399 -0.00020 -0.00569 -0.00001 -0.00570 -3.10969 D17 0.74146 -0.00051 -0.03330 0.00560 -0.02771 0.71375 D18 2.92268 0.00037 -0.01779 0.02108 0.00332 2.92600 D19 -2.45080 -0.00014 -0.02328 0.00612 -0.01720 -2.46800 D20 -0.26958 0.00075 -0.00778 0.02159 0.01383 -0.25575 D21 -0.01495 0.00018 0.00118 0.00245 0.00363 -0.01131 D22 -3.13366 -0.00029 -0.00355 -0.00270 -0.00625 -3.13991 D23 0.02471 -0.00032 -0.00455 -0.00208 -0.00663 0.01808 D24 -3.11802 -0.00021 -0.00277 -0.00195 -0.00472 -3.12274 D25 -3.13920 0.00013 0.00007 0.00293 0.00300 -3.13620 D26 0.00125 0.00025 0.00186 0.00305 0.00491 0.00616 D27 -0.00434 0.00008 0.00208 -0.00131 0.00077 -0.00357 D28 3.13374 0.00017 0.00248 0.00025 0.00273 3.13647 D29 3.13837 -0.00003 0.00031 -0.00143 -0.00112 3.13726 D30 -0.00673 0.00006 0.00072 0.00013 0.00085 -0.00588 Item Value Threshold Converged? Maximum Force 0.001913 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.054981 0.001800 NO RMS Displacement 0.013740 0.001200 NO Predicted change in Energy=-7.357048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032186 -0.052691 0.037677 2 6 0 0.019359 -0.027711 1.520640 3 6 0 1.244313 -0.064386 2.222093 4 6 0 1.321821 -0.082838 3.636083 5 6 0 0.085837 -0.049894 4.280271 6 6 0 -1.157953 0.011175 3.618534 7 6 0 -1.189417 0.019991 2.238506 8 1 0 -2.129202 0.061563 1.702770 9 1 0 -2.089061 0.051970 4.180550 10 1 0 0.055815 -0.059624 5.373451 11 7 0 2.470869 -0.136775 1.520946 12 1 0 2.537467 0.436387 0.689592 13 1 0 3.213764 0.054185 2.184427 14 9 0 -1.281920 0.120603 -0.474075 15 9 0 0.728913 0.931342 -0.561714 16 9 0 0.423020 -1.213298 -0.523001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484069 0.000000 3 C 2.530071 1.412053 0.000000 4 C 3.844836 2.484863 1.416233 0.000000 5 C 4.244236 2.760521 2.361859 1.394174 0.000000 6 C 3.754193 2.405978 2.779683 2.481617 1.410191 7 C 2.487592 1.406679 2.435248 2.875781 2.408311 8 H 2.680124 2.158113 3.415576 3.958296 3.400343 9 H 4.626563 3.395129 3.867878 3.456694 2.179564 10 H 5.336504 3.853115 3.368028 2.149828 1.093635 11 N 2.910746 2.453935 1.414668 2.407701 3.648261 12 H 2.695794 2.692006 2.066780 3.229427 4.374921 13 H 3.893089 3.263670 1.973376 2.388624 3.766606 14 F 1.361528 2.386255 3.699378 4.869728 4.950114 15 F 1.380892 2.399885 3.001115 4.359082 4.982087 16 F 1.366960 2.396878 3.087079 4.402700 4.953648 6 7 8 9 10 6 C 0.000000 7 C 1.380415 0.000000 8 H 2.148491 1.082560 0.000000 9 H 1.088342 2.140541 2.478124 0.000000 10 H 2.134942 3.374140 4.273510 2.456819 0.000000 11 N 4.194057 3.733252 4.607933 5.282242 4.547553 12 H 4.734515 4.057362 4.790075 5.808556 5.323829 13 H 4.601132 4.403646 5.364637 5.666080 4.489484 14 F 4.095947 2.716021 2.336669 4.724586 6.001298 15 F 4.677760 3.514510 3.748763 5.585995 6.054854 16 F 4.599034 3.427371 3.618447 5.480405 6.019464 11 12 13 14 15 11 N 0.000000 12 H 1.011978 0.000000 13 H 1.014182 1.684633 0.000000 14 F 4.257908 4.005192 5.223334 0.000000 15 F 2.917663 2.254243 3.805939 2.169892 0.000000 16 F 3.087120 2.943252 4.089613 2.165296 2.166691 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398523 -0.255373 0.012897 2 6 0 -0.085008 -0.222210 -0.009349 3 6 0 -0.801177 0.994643 0.006901 4 6 0 -2.215958 1.055384 0.027438 5 6 0 -2.845185 -0.188688 0.018442 6 6 0 -2.168555 -1.425293 -0.021758 7 6 0 -0.788270 -1.440237 -0.033412 8 1 0 -0.241274 -2.374079 -0.059305 9 1 0 -2.719331 -2.363710 -0.044321 10 1 0 -3.937896 -0.231734 0.031413 11 7 0 -0.114792 2.230691 0.055365 12 1 0 0.714401 2.296936 -0.520959 13 1 0 -0.787660 2.961935 -0.147359 14 9 0 1.924999 -1.501767 -0.139032 15 9 0 1.986426 0.494964 -0.986216 16 9 0 1.956251 0.227520 1.163694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9094477 0.9394776 0.7090734 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.4185257889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.04D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164709/Gau-484806.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 0.003839 0.000165 -0.000498 Ang= 0.44 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) = -624.226107903 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0034 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 0.000719896 0.000039092 -0.000540549 2 6 -0.000501131 0.000492916 0.000497708 3 6 -0.000185783 -0.000650128 0.001725295 4 6 0.000256954 0.000132129 -0.000885573 5 6 -0.000742849 0.000268021 -0.000179578 6 6 0.000557014 -0.000137022 0.000576739 7 6 0.000285721 -0.000067397 -0.000596634 8 1 -0.000000062 0.000030516 0.000138844 9 1 -0.000093405 0.000000687 -0.000041316 10 1 0.000059763 -0.000068998 -0.000071034 11 7 0.000420245 0.000030925 -0.000568693 12 1 -0.000027658 0.000022786 0.000171279 13 1 0.000129379 0.000054012 0.000047869 14 9 -0.000752009 0.000068122 -0.000352231 15 9 -0.000156218 -0.000075252 0.000104921 16 9 0.000030143 -0.000140410 -0.000027046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725295 RMS 0.000432273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852798 RMS 0.000231861 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.03D-05 DEPred=-7.36D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 2.4000D+00 2.4743D-01 Trust test= 1.09D+00 RLast= 8.25D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00326 0.00796 0.01146 0.01342 0.01678 Eigenvalues --- 0.01765 0.01765 0.01768 0.01790 0.01828 Eigenvalues --- 0.02538 0.09763 0.10614 0.14955 0.15744 Eigenvalues --- 0.15991 0.16007 0.16078 0.20490 0.22455 Eigenvalues --- 0.23358 0.24721 0.25052 0.25070 0.26786 Eigenvalues --- 0.27062 0.28894 0.31592 0.33197 0.33380 Eigenvalues --- 0.34807 0.34815 0.34859 0.37299 0.37395 Eigenvalues --- 0.38092 0.38532 0.40042 0.41055 0.41732 Eigenvalues --- 0.45098 0.46328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-2.49132954D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10750 -0.10750 Iteration 1 RMS(Cart)= 0.00371933 RMS(Int)= 0.00002873 Iteration 2 RMS(Cart)= 0.00002535 RMS(Int)= 0.00001272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80448 0.00082 0.00017 0.00317 0.00334 2.80782 R2 2.57291 0.00083 0.00003 0.00286 0.00289 2.57581 R3 2.60951 -0.00019 -0.00028 -0.00101 -0.00129 2.60822 R4 2.58318 0.00014 -0.00019 -0.00083 -0.00103 2.58215 R5 2.66839 0.00058 0.00019 0.00079 0.00098 2.66937 R6 2.65824 -0.00037 -0.00012 -0.00117 -0.00129 2.65694 R7 2.67629 -0.00085 -0.00028 -0.00286 -0.00314 2.67315 R8 2.67334 0.00062 -0.00007 0.00327 0.00320 2.67654 R9 2.63461 0.00023 0.00011 0.00108 0.00119 2.63579 R10 2.66487 -0.00053 -0.00017 -0.00172 -0.00190 2.66298 R11 2.06667 -0.00007 -0.00004 -0.00023 -0.00027 2.06640 R12 2.60861 0.00025 0.00008 0.00106 0.00114 2.60974 R13 2.05667 0.00006 0.00003 0.00021 0.00024 2.05691 R14 2.04574 -0.00007 -0.00000 -0.00024 -0.00024 2.04550 R15 1.91236 -0.00013 -0.00016 0.00020 0.00004 1.91240 R16 1.91653 0.00014 -0.00016 0.00057 0.00041 1.91693 A1 1.98813 0.00008 -0.00030 0.00003 -0.00027 1.98786 A2 1.98515 -0.00004 0.00026 -0.00063 -0.00037 1.98478 A3 1.99608 -0.00006 0.00001 -0.00035 -0.00034 1.99575 A4 1.82561 -0.00003 -0.00014 0.00003 -0.00010 1.82550 A5 1.83336 -0.00003 -0.00014 0.00018 0.00003 1.83340 A6 1.81672 0.00008 0.00032 0.00088 0.00120 1.81792 A7 2.12478 0.00021 0.00035 0.00048 0.00082 2.12561 A8 2.07222 -0.00005 -0.00029 -0.00000 -0.00030 2.07192 A9 2.08613 -0.00016 -0.00007 -0.00053 -0.00061 2.08552 A10 2.14574 0.00015 0.00001 0.00111 0.00109 2.14683 A11 2.10281 -0.00020 -0.00011 -0.00225 -0.00238 2.10042 A12 2.03390 0.00005 0.00016 0.00153 0.00166 2.03555 A13 1.99599 -0.00005 0.00010 -0.00039 -0.00029 1.99571 A14 2.17259 0.00007 -0.00008 -0.00004 -0.00012 2.17248 A15 2.07829 -0.00010 -0.00001 -0.00041 -0.00043 2.07787 A16 2.03223 0.00003 0.00010 0.00048 0.00058 2.03281 A17 2.08232 0.00002 0.00002 0.00023 0.00025 2.08257 A18 2.11050 0.00008 0.00003 0.00050 0.00053 2.11103 A19 2.09037 -0.00009 -0.00005 -0.00073 -0.00079 2.08959 A20 2.08332 -0.00003 0.00005 -0.00026 -0.00021 2.08311 A21 2.08832 0.00014 0.00004 0.00104 0.00108 2.08940 A22 2.11154 -0.00011 -0.00009 -0.00078 -0.00087 2.11067 A23 2.02110 -0.00013 0.00128 -0.00540 -0.00416 2.01694 A24 1.87678 0.00007 0.00120 -0.00445 -0.00329 1.87348 A25 1.96339 -0.00004 0.00108 -0.00535 -0.00433 1.95906 D1 -3.03532 -0.00008 -0.00348 -0.00433 -0.00781 -3.04313 D2 0.11779 -0.00000 -0.00248 0.00103 -0.00144 0.11634 D3 -0.94528 -0.00009 -0.00369 -0.00475 -0.00843 -0.95372 D4 2.20783 -0.00001 -0.00269 0.00062 -0.00207 2.20576 D5 1.13896 -0.00005 -0.00305 -0.00432 -0.00738 1.13158 D6 -1.99112 0.00002 -0.00205 0.00104 -0.00101 -1.99213 D7 -3.10702 -0.00003 -0.00014 -0.00138 -0.00152 -3.10854 D8 -0.00824 0.00014 0.00107 0.00976 0.01082 0.00258 D9 0.02297 -0.00011 -0.00115 -0.00679 -0.00794 0.01503 D10 3.12175 0.00006 0.00006 0.00435 0.00441 3.12616 D11 3.11456 -0.00001 -0.00018 -0.00224 -0.00242 3.11214 D12 -0.02551 -0.00003 -0.00039 -0.00303 -0.00341 -0.02892 D13 -0.01578 0.00005 0.00080 0.00300 0.00379 -0.01199 D14 3.12734 0.00004 0.00059 0.00221 0.00279 3.13014 D15 -0.00934 0.00007 0.00054 0.00542 0.00597 -0.00337 D16 -3.10969 -0.00009 -0.00061 -0.00523 -0.00586 -3.11555 D17 0.71375 -0.00001 -0.00298 0.00925 0.00625 0.71999 D18 2.92600 -0.00010 0.00036 -0.00576 -0.00538 2.92062 D19 -2.46800 0.00016 -0.00185 0.01969 0.01782 -2.45018 D20 -0.25575 0.00006 0.00149 0.00469 0.00620 -0.24955 D21 -0.01131 0.00002 0.00039 -0.00060 -0.00021 -0.01152 D22 -3.13991 -0.00007 -0.00067 -0.00312 -0.00379 3.13949 D23 0.01808 -0.00007 -0.00071 -0.00286 -0.00357 0.01450 D24 -3.12274 -0.00004 -0.00051 -0.00094 -0.00144 -3.12419 D25 -3.13620 0.00001 0.00032 -0.00041 -0.00009 -3.13628 D26 0.00616 0.00005 0.00053 0.00152 0.00205 0.00821 D27 -0.00357 0.00003 0.00008 0.00159 0.00167 -0.00191 D28 3.13647 0.00005 0.00029 0.00239 0.00268 3.13915 D29 3.13726 0.00000 -0.00012 -0.00032 -0.00044 3.13682 D30 -0.00588 0.00002 0.00009 0.00048 0.00057 -0.00531 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.019970 0.001800 NO RMS Displacement 0.003722 0.001200 NO Predicted change in Energy=-1.244361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032094 -0.053968 0.036029 2 6 0 0.019822 -0.027028 1.520712 3 6 0 1.244468 -0.070320 2.223368 4 6 0 1.322352 -0.085274 3.635713 5 6 0 0.085885 -0.049358 4.280176 6 6 0 -1.156903 0.011573 3.618684 7 6 0 -1.188430 0.021506 2.238062 8 1 0 -2.128503 0.065535 1.703286 9 1 0 -2.088468 0.053455 4.180106 10 1 0 0.056267 -0.059927 5.373217 11 7 0 2.471474 -0.138388 1.519163 12 1 0 2.535640 0.446954 0.696120 13 1 0 3.213010 0.052080 2.184632 14 9 0 -1.283748 0.117024 -0.475880 15 9 0 0.726530 0.930634 -0.563996 16 9 0 0.424137 -1.214501 -0.522643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485835 0.000000 3 C 2.532653 1.412572 0.000000 4 C 3.846197 2.484594 1.414570 0.000000 5 C 4.245790 2.760345 2.360766 1.394802 0.000000 6 C 3.755650 2.405755 2.778524 2.481204 1.409186 7 C 2.488325 1.405994 2.434675 2.875562 2.408138 8 H 2.681223 2.158055 3.415535 3.957957 3.399571 9 H 4.627482 3.394664 3.866860 3.456776 2.179081 10 H 5.337923 3.852818 3.366523 2.150008 1.093493 11 N 2.911128 2.454181 1.416362 2.408960 3.649953 12 H 2.698129 2.689600 2.065716 3.224367 4.369563 13 H 3.893384 3.262437 1.972724 2.387277 3.765702 14 F 1.363058 2.388812 3.703095 4.872153 4.952135 15 F 1.380210 2.400533 3.006588 4.361724 4.983655 16 F 1.366417 2.397678 3.085882 4.401576 4.953690 6 7 8 9 10 6 C 0.000000 7 C 1.381018 0.000000 8 H 2.148411 1.082434 0.000000 9 H 1.088468 2.140706 2.477174 0.000000 10 H 2.134310 3.374181 4.272863 2.456879 0.000000 11 N 4.194710 3.733266 4.608175 5.283038 4.548968 12 H 4.729250 4.053059 4.786867 5.803048 5.317843 13 H 4.599379 4.401870 5.363174 5.664591 4.488279 14 F 4.097885 2.717294 2.337739 4.725444 6.003239 15 F 4.678333 3.513561 3.747022 5.585710 6.056481 16 F 4.599297 3.427765 3.620665 5.480578 6.019097 11 12 13 14 15 11 N 0.000000 12 H 1.011999 0.000000 13 H 1.014397 1.682386 0.000000 14 F 4.259944 4.008760 5.225263 0.000000 15 F 2.920136 2.257148 3.809120 2.170470 0.000000 16 F 3.085220 2.950299 4.087955 2.166106 2.166738 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399794 -0.254172 0.013069 2 6 0 -0.085495 -0.221802 -0.010911 3 6 0 -0.803737 0.994340 0.011109 4 6 0 -2.216927 1.054390 0.028334 5 6 0 -2.845519 -0.190691 0.017483 6 6 0 -2.168247 -1.425831 -0.021722 7 6 0 -0.787362 -1.439848 -0.034717 8 1 0 -0.240647 -2.373657 -0.062403 9 1 0 -2.717741 -2.365139 -0.044516 10 1 0 -3.938060 -0.234106 0.031506 11 7 0 -0.115208 2.231336 0.054127 12 1 0 0.705529 2.294958 -0.534502 13 1 0 -0.790615 2.960549 -0.148546 14 9 0 1.927343 -1.502175 -0.135612 15 9 0 1.987639 0.493316 -0.987271 16 9 0 1.955345 0.231051 1.163294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9091202 0.9388994 0.7087372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.3003680369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.04D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164709/Gau-484806.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000373 0.000068 -0.000272 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.226116913 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0034 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 0.000185896 0.000084104 0.000051325 2 6 -0.000497205 -0.000297254 -0.000061650 3 6 0.000060749 0.000747061 0.000310055 4 6 0.000058058 -0.000194618 -0.000225476 5 6 -0.000251685 -0.000227911 -0.000055662 6 6 0.000126565 0.000121318 0.000232468 7 6 0.000155762 0.000009600 -0.000243240 8 1 -0.000033631 -0.000014120 0.000026368 9 1 -0.000011394 0.000003437 -0.000038465 10 1 0.000028199 0.000069443 0.000014579 11 7 0.000196466 -0.000158719 -0.000050650 12 1 -0.000044811 -0.000028461 -0.000034947 13 1 0.000124521 -0.000040283 0.000029897 14 9 0.000047386 -0.000014753 0.000042494 15 9 -0.000108829 -0.000023658 0.000023859 16 9 -0.000036046 -0.000035187 -0.000020955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747061 RMS 0.000179028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277625 RMS 0.000084129 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -9.01D-06 DEPred=-1.24D-05 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 2.4000D+00 9.8943D-02 Trust test= 7.24D-01 RLast= 3.30D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00314 0.00759 0.01110 0.01585 0.01726 Eigenvalues --- 0.01764 0.01765 0.01768 0.01791 0.02413 Eigenvalues --- 0.02675 0.09750 0.09972 0.13753 0.15691 Eigenvalues --- 0.15960 0.16005 0.16073 0.19613 0.22120 Eigenvalues --- 0.23318 0.24780 0.25049 0.25105 0.26719 Eigenvalues --- 0.26985 0.28998 0.30564 0.33188 0.33222 Eigenvalues --- 0.34806 0.34811 0.34861 0.37286 0.37475 Eigenvalues --- 0.37736 0.38264 0.39110 0.41354 0.41678 Eigenvalues --- 0.44205 0.46078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-9.34806616D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78749 0.38041 -0.16790 Iteration 1 RMS(Cart)= 0.00363643 RMS(Int)= 0.00001124 Iteration 2 RMS(Cart)= 0.00001183 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80782 -0.00010 -0.00045 0.00082 0.00037 2.80819 R2 2.57581 -0.00006 -0.00057 0.00094 0.00037 2.57617 R3 2.60822 -0.00009 -0.00016 -0.00050 -0.00065 2.60756 R4 2.58215 0.00003 -0.00008 -0.00036 -0.00044 2.58172 R5 2.66937 0.00027 0.00009 0.00054 0.00063 2.67000 R6 2.65694 -0.00016 0.00009 -0.00066 -0.00057 2.65637 R7 2.67315 -0.00018 0.00023 -0.00135 -0.00112 2.67203 R8 2.67654 0.00028 -0.00079 0.00214 0.00135 2.67788 R9 2.63579 0.00012 -0.00008 0.00060 0.00053 2.63632 R10 2.66298 -0.00013 0.00014 -0.00080 -0.00067 2.66231 R11 2.06640 0.00001 -0.00000 -0.00006 -0.00006 2.06634 R12 2.60974 0.00011 -0.00012 0.00057 0.00045 2.61019 R13 2.05691 -0.00001 -0.00000 0.00005 0.00004 2.05695 R14 2.04550 0.00002 0.00005 -0.00007 -0.00002 2.04548 R15 1.91240 0.00001 -0.00026 0.00027 0.00000 1.91240 R16 1.91693 0.00010 -0.00034 0.00056 0.00022 1.91715 A1 1.98786 -0.00008 -0.00041 -0.00005 -0.00046 1.98740 A2 1.98478 0.00005 0.00049 -0.00041 0.00008 1.98485 A3 1.99575 0.00004 0.00008 0.00007 0.00016 1.99590 A4 1.82550 -0.00002 -0.00019 -0.00001 -0.00020 1.82531 A5 1.83340 -0.00002 -0.00023 0.00008 -0.00015 1.83325 A6 1.81792 0.00003 0.00025 0.00036 0.00061 1.81853 A7 2.12561 -0.00004 0.00037 -0.00032 0.00005 2.12566 A8 2.07192 0.00001 -0.00038 0.00032 -0.00007 2.07186 A9 2.08552 0.00003 0.00002 0.00000 0.00002 2.08554 A10 2.14683 -0.00006 -0.00022 0.00019 -0.00004 2.14679 A11 2.10042 0.00006 0.00033 -0.00093 -0.00062 2.09980 A12 2.03555 -0.00000 -0.00011 0.00052 0.00039 2.03594 A13 1.99571 0.00003 0.00021 -0.00009 0.00013 1.99583 A14 2.17248 0.00002 -0.00009 0.00001 -0.00009 2.17238 A15 2.07787 -0.00004 0.00007 -0.00030 -0.00023 2.07764 A16 2.03281 0.00002 0.00004 0.00027 0.00030 2.03311 A17 2.08257 -0.00001 -0.00002 0.00006 0.00004 2.08261 A18 2.11103 0.00004 -0.00006 0.00035 0.00029 2.11131 A19 2.08959 -0.00004 0.00008 -0.00041 -0.00032 2.08926 A20 2.08311 -0.00001 0.00012 -0.00024 -0.00012 2.08299 A21 2.08940 0.00004 -0.00016 0.00063 0.00046 2.08987 A22 2.11067 -0.00004 0.00005 -0.00039 -0.00034 2.11033 A23 2.01694 -0.00005 0.00288 -0.00366 -0.00078 2.01616 A24 1.87348 0.00013 0.00257 -0.00191 0.00065 1.87414 A25 1.95906 0.00001 0.00261 -0.00273 -0.00012 1.95894 D1 -3.04313 -0.00000 -0.00377 -0.00161 -0.00538 -3.04851 D2 0.11634 -0.00003 -0.00357 -0.00209 -0.00566 0.11069 D3 -0.95372 -0.00005 -0.00396 -0.00196 -0.00593 -0.95965 D4 2.20576 -0.00008 -0.00376 -0.00245 -0.00621 2.19955 D5 1.13158 0.00005 -0.00320 -0.00174 -0.00494 1.12664 D6 -1.99213 0.00003 -0.00299 -0.00222 -0.00522 -1.99735 D7 -3.10854 0.00009 0.00010 0.00449 0.00459 -3.10395 D8 0.00258 -0.00013 -0.00063 -0.00435 -0.00498 -0.00240 D9 0.01503 0.00012 -0.00010 0.00498 0.00487 0.01990 D10 3.12616 -0.00010 -0.00084 -0.00386 -0.00470 3.12145 D11 3.11214 -0.00002 0.00023 -0.00154 -0.00130 3.11084 D12 -0.02892 -0.00001 0.00012 -0.00122 -0.00110 -0.03002 D13 -0.01199 -0.00004 0.00044 -0.00201 -0.00157 -0.01356 D14 3.13014 -0.00003 0.00032 -0.00169 -0.00137 3.12877 D15 -0.00337 -0.00010 -0.00042 -0.00380 -0.00422 -0.00759 D16 -3.11555 0.00012 0.00029 0.00476 0.00505 -3.11050 D17 0.71999 0.00006 -0.00598 0.01182 0.00584 0.72583 D18 2.92062 0.00015 0.00170 0.00393 0.00564 2.92626 D19 -2.45018 -0.00015 -0.00668 0.00353 -0.00315 -2.45334 D20 -0.24955 -0.00006 0.00101 -0.00436 -0.00335 -0.25290 D21 -0.01152 -0.00000 0.00065 -0.00012 0.00054 -0.01099 D22 3.13949 0.00008 -0.00024 0.00296 0.00272 -3.14098 D23 0.01450 0.00008 -0.00035 0.00285 0.00250 0.01700 D24 -3.12419 0.00003 -0.00049 0.00129 0.00080 -3.12339 D25 -3.13628 -0.00000 0.00052 -0.00015 0.00037 -3.13591 D26 0.00821 -0.00005 0.00039 -0.00172 -0.00133 0.00688 D27 -0.00191 -0.00005 -0.00023 -0.00169 -0.00192 -0.00382 D28 3.13915 -0.00006 -0.00011 -0.00201 -0.00212 3.13703 D29 3.13682 -0.00001 -0.00009 -0.00014 -0.00024 3.13658 D30 -0.00531 -0.00001 0.00002 -0.00046 -0.00044 -0.00575 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.015088 0.001800 NO RMS Displacement 0.003636 0.001200 NO Predicted change in Energy=-4.492544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032034 -0.053601 0.036072 2 6 0 0.019710 -0.025226 1.520931 3 6 0 1.244583 -0.066592 2.223976 4 6 0 1.322020 -0.085588 3.635704 5 6 0 0.085237 -0.050396 4.280204 6 6 0 -1.157046 0.012856 3.618734 7 6 0 -1.188444 0.023040 2.237874 8 1 0 -2.128653 0.066880 1.703340 9 1 0 -2.088859 0.054771 4.179785 10 1 0 0.055781 -0.061438 5.373214 11 7 0 2.471669 -0.140147 1.519029 12 1 0 2.537375 0.445041 0.695997 13 1 0 3.214767 0.047341 2.183779 14 9 0 -1.285168 0.109040 -0.475457 15 9 0 0.719485 0.935549 -0.564614 16 9 0 0.431018 -1.211531 -0.521819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486030 0.000000 3 C 2.533149 1.412904 0.000000 4 C 3.846015 2.484336 1.413978 0.000000 5 C 4.245753 2.760166 2.360597 1.395081 0.000000 6 C 3.755734 2.405615 2.778396 2.481078 1.408833 7 C 2.488189 1.405693 2.434717 2.875441 2.408064 8 H 2.681437 2.158059 3.415786 3.957831 3.399308 9 H 4.627378 3.394402 3.866750 3.456852 2.178954 10 H 5.337869 3.852622 3.366151 2.150090 1.093462 11 N 2.911217 2.454652 1.417075 2.409353 3.650644 12 H 2.699261 2.690782 2.065866 3.224986 4.370924 13 H 3.894169 3.263897 1.973885 2.389194 3.768091 14 F 1.363253 2.388785 3.703704 4.872059 4.951741 15 F 1.379864 2.400473 3.009360 4.364452 4.984638 16 F 1.366185 2.397774 3.084179 4.398480 4.952497 6 7 8 9 10 6 C 0.000000 7 C 1.381255 0.000000 8 H 2.148412 1.082424 0.000000 9 H 1.088490 2.140741 2.476794 0.000000 10 H 2.134166 3.374254 4.272727 2.457084 0.000000 11 N 4.195205 3.733604 4.608665 5.283563 4.549445 12 H 4.730531 4.054282 4.788483 5.804407 5.318946 13 H 4.601417 4.403611 5.365011 5.666794 4.490381 14 F 4.097324 2.716416 2.336750 4.724419 6.002845 15 F 4.676872 3.510955 3.743006 5.583179 6.057415 16 F 4.600571 3.429683 3.624580 5.482552 6.017884 11 12 13 14 15 11 N 0.000000 12 H 1.012000 0.000000 13 H 1.014514 1.682415 0.000000 14 F 4.260739 4.012112 5.227309 0.000000 15 F 2.927258 2.265935 3.816937 2.170185 0.000000 16 F 3.078503 2.943476 4.080965 2.165953 2.166795 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399851 -0.253863 0.013185 2 6 0 -0.085614 -0.221745 -0.012276 3 6 0 -0.804283 0.994576 0.007113 4 6 0 -2.216842 1.054242 0.028320 5 6 0 -2.845435 -0.191163 0.018889 6 6 0 -2.168167 -1.425850 -0.021934 7 6 0 -0.787044 -1.439713 -0.035145 8 1 0 -0.240546 -2.373659 -0.062100 9 1 0 -2.717262 -2.365428 -0.044238 10 1 0 -3.937945 -0.234426 0.033383 11 7 0 -0.115032 2.231810 0.054928 12 1 0 0.705687 2.296663 -0.533594 13 1 0 -0.789746 2.962521 -0.145223 14 9 0 1.927094 -1.503258 -0.126400 15 9 0 1.988442 0.485893 -0.991975 16 9 0 1.954491 0.238783 1.160415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9087962 0.9389506 0.7087298 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.2855563950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.03D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164709/Gau-484806.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001031 0.000058 0.000009 Ang= 0.12 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) = -624.226118685 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0034 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 -0.000072602 0.000097912 0.000160593 2 6 -0.000257696 -0.000124335 -0.000125490 3 6 0.000138834 -0.000275236 -0.000108623 4 6 0.000047829 0.000050129 0.000045427 5 6 -0.000028616 0.000095889 -0.000047592 6 6 -0.000018804 0.000003441 0.000102639 7 6 0.000095759 0.000073177 -0.000055699 8 1 -0.000010704 -0.000009226 0.000000666 9 1 0.000008014 -0.000007873 -0.000022968 10 1 0.000004922 -0.000037380 0.000026782 11 7 -0.000114096 0.000126097 0.000116636 12 1 0.000021952 0.000043469 -0.000101331 13 1 -0.000003985 0.000003192 -0.000002285 14 9 0.000060230 -0.000016564 0.000034591 15 9 0.000113815 0.000014650 0.000000196 16 9 0.000015149 -0.000037343 -0.000023542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275236 RMS 0.000087962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215756 RMS 0.000057827 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -1.77D-06 DEPred=-4.49D-06 R= 3.94D-01 Trust test= 3.94D-01 RLast= 2.12D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00370 0.00760 0.01335 0.01676 0.01715 Eigenvalues --- 0.01761 0.01765 0.01772 0.01792 0.02460 Eigenvalues --- 0.03376 0.09776 0.09990 0.13107 0.15740 Eigenvalues --- 0.15933 0.16004 0.16059 0.19435 0.22055 Eigenvalues --- 0.23307 0.24772 0.25034 0.25099 0.26500 Eigenvalues --- 0.27070 0.28950 0.31895 0.32961 0.33462 Eigenvalues --- 0.34806 0.34822 0.34864 0.36687 0.37471 Eigenvalues --- 0.37752 0.38819 0.38955 0.41431 0.41640 Eigenvalues --- 0.45165 0.46096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-2.69773406D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50337 0.36235 0.13164 0.00264 Iteration 1 RMS(Cart)= 0.00226204 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80819 -0.00018 -0.00064 0.00022 -0.00041 2.80778 R2 2.57617 -0.00007 -0.00057 0.00042 -0.00015 2.57603 R3 2.60756 0.00007 0.00050 -0.00045 0.00005 2.60762 R4 2.58172 0.00005 0.00036 -0.00018 0.00018 2.58190 R5 2.67000 0.00002 -0.00045 0.00071 0.00026 2.67026 R6 2.65637 -0.00007 0.00046 -0.00064 -0.00018 2.65619 R7 2.67203 0.00004 0.00098 -0.00105 -0.00006 2.67197 R8 2.67788 -0.00010 -0.00110 0.00091 -0.00018 2.67770 R9 2.63632 0.00003 -0.00042 0.00051 0.00009 2.63641 R10 2.66231 0.00001 0.00059 -0.00064 -0.00005 2.66225 R11 2.06634 0.00003 0.00007 -0.00003 0.00004 2.06638 R12 2.61019 0.00007 -0.00038 0.00051 0.00013 2.61033 R13 2.05695 -0.00002 -0.00005 0.00002 -0.00003 2.05692 R14 2.04548 0.00001 0.00004 -0.00002 0.00002 2.04551 R15 1.91240 0.00011 -0.00000 0.00008 0.00008 1.91248 R16 1.91715 -0.00000 -0.00016 0.00012 -0.00004 1.91711 A1 1.98740 0.00002 0.00027 -0.00029 -0.00002 1.98739 A2 1.98485 -0.00006 0.00001 -0.00000 0.00001 1.98486 A3 1.99590 0.00000 -0.00003 0.00004 0.00000 1.99590 A4 1.82531 0.00007 0.00011 0.00005 0.00017 1.82548 A5 1.83325 -0.00000 0.00007 -0.00017 -0.00010 1.83315 A6 1.81853 -0.00001 -0.00047 0.00041 -0.00006 1.81847 A7 2.12566 -0.00022 -0.00014 -0.00026 -0.00041 2.12525 A8 2.07186 0.00019 0.00008 0.00031 0.00039 2.07225 A9 2.08554 0.00003 0.00007 -0.00002 0.00006 2.08560 A10 2.14679 0.00001 -0.00012 0.00006 -0.00006 2.14673 A11 2.09980 -0.00004 0.00063 -0.00055 0.00009 2.09989 A12 2.03594 0.00004 -0.00042 0.00049 0.00007 2.03601 A13 1.99583 -0.00003 -0.00003 -0.00000 -0.00003 1.99580 A14 2.17238 0.00002 0.00006 0.00001 0.00007 2.17246 A15 2.07764 -0.00002 0.00017 -0.00029 -0.00011 2.07752 A16 2.03311 -0.00000 -0.00023 0.00028 0.00005 2.03316 A17 2.08261 -0.00001 -0.00005 0.00002 -0.00004 2.08257 A18 2.11131 0.00002 -0.00021 0.00035 0.00014 2.11145 A19 2.08926 -0.00001 0.00027 -0.00037 -0.00010 2.08916 A20 2.08299 -0.00001 0.00009 -0.00010 -0.00001 2.08298 A21 2.08987 0.00001 -0.00038 0.00046 0.00009 2.08995 A22 2.11033 -0.00000 0.00029 -0.00036 -0.00007 2.11025 A23 2.01616 0.00004 0.00092 0.00014 0.00106 2.01722 A24 1.87414 -0.00001 0.00009 0.00109 0.00118 1.87532 A25 1.95894 -0.00001 0.00062 0.00042 0.00104 1.95997 D1 -3.04851 0.00004 0.00381 0.00139 0.00519 -3.04332 D2 0.11069 -0.00001 0.00306 -0.00063 0.00243 0.11312 D3 -0.95965 0.00009 0.00417 0.00124 0.00541 -0.95424 D4 2.19955 0.00004 0.00343 -0.00078 0.00265 2.20220 D5 1.12664 0.00003 0.00352 0.00182 0.00533 1.13198 D6 -1.99735 -0.00002 0.00278 -0.00020 0.00257 -1.99477 D7 -3.10395 -0.00006 -0.00207 -0.00015 -0.00223 -3.10618 D8 -0.00240 0.00005 0.00100 -0.00004 0.00095 -0.00145 D9 0.01990 -0.00000 -0.00133 0.00188 0.00056 0.02046 D10 3.12145 0.00011 0.00174 0.00200 0.00374 3.12519 D11 3.11084 0.00004 0.00097 0.00103 0.00200 3.11284 D12 -0.03002 0.00004 0.00101 0.00111 0.00213 -0.02789 D13 -0.01356 -0.00001 0.00025 -0.00094 -0.00069 -0.01425 D14 3.12877 -0.00001 0.00029 -0.00086 -0.00057 3.12820 D15 -0.00759 0.00001 0.00128 -0.00134 -0.00006 -0.00765 D16 -3.11050 -0.00010 -0.00170 -0.00143 -0.00314 -3.11364 D17 0.72583 -0.00007 -0.00367 0.00047 -0.00320 0.72263 D18 2.92626 -0.00005 -0.00209 0.00202 -0.00007 2.92620 D19 -2.45334 0.00004 -0.00078 0.00056 -0.00022 -2.45355 D20 -0.25290 0.00005 0.00080 0.00212 0.00292 -0.24999 D21 -0.01099 -0.00001 -0.00025 -0.00006 -0.00031 -0.01129 D22 -3.14098 -0.00003 -0.00082 0.00006 -0.00077 3.14143 D23 0.01700 -0.00001 -0.00074 0.00091 0.00017 0.01717 D24 -3.12339 -0.00001 -0.00019 0.00017 -0.00002 -3.12341 D25 -3.13591 0.00002 -0.00018 0.00080 0.00062 -3.13529 D26 0.00688 0.00002 0.00037 0.00006 0.00043 0.00731 D27 -0.00382 0.00002 0.00073 -0.00038 0.00035 -0.00347 D28 3.13703 0.00001 0.00069 -0.00047 0.00022 3.13725 D29 3.13658 0.00002 0.00018 0.00036 0.00053 3.13712 D30 -0.00575 0.00001 0.00014 0.00027 0.00041 -0.00534 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009051 0.001800 NO RMS Displacement 0.002262 0.001200 NO Predicted change in Energy=-1.344088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031801 -0.054134 0.036291 2 6 0 0.019379 -0.027333 1.520980 3 6 0 1.244464 -0.067898 2.223978 4 6 0 1.321994 -0.085734 3.635682 5 6 0 0.085185 -0.050177 4.280216 6 6 0 -1.157136 0.012728 3.618846 7 6 0 -1.188630 0.021959 2.237909 8 1 0 -2.128913 0.065721 1.703474 9 1 0 -2.088959 0.054939 4.179827 10 1 0 0.055865 -0.061070 5.373252 11 7 0 2.471634 -0.137894 1.519010 12 1 0 2.536282 0.446502 0.695281 13 1 0 3.215155 0.049548 2.183267 14 9 0 -1.284001 0.113829 -0.475594 15 9 0 0.724047 0.932498 -0.563170 16 9 0 0.426875 -1.213485 -0.522501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485813 0.000000 3 C 2.532788 1.413041 0.000000 4 C 3.845696 2.484388 1.413944 0.000000 5 C 4.245539 2.760115 2.360584 1.395129 0.000000 6 C 3.755735 2.405583 2.778459 2.481141 1.408804 7 C 2.488205 1.405596 2.434792 2.875517 2.408075 8 H 2.681743 2.158036 3.415911 3.957920 3.399303 9 H 4.627384 3.394307 3.866799 3.456947 2.178997 10 H 5.337686 3.852592 3.366116 2.150079 1.093483 11 N 2.910783 2.454748 1.416978 2.409294 3.650630 12 H 2.698139 2.690929 2.066474 3.225481 4.371078 13 H 3.893968 3.264586 1.974608 2.389952 3.768800 14 F 1.363174 2.388522 3.703222 4.871718 4.951697 15 F 1.379892 2.400316 3.006630 4.361731 4.983191 16 F 1.366283 2.397671 3.086093 4.400404 4.953396 6 7 8 9 10 6 C 0.000000 7 C 1.381326 0.000000 8 H 2.148443 1.082437 0.000000 9 H 1.088474 2.140730 2.476699 0.000000 10 H 2.134188 3.374320 4.272774 2.457232 0.000000 11 N 4.195232 3.733618 4.608744 5.283573 4.549399 12 H 4.730404 4.053998 4.788057 5.804156 5.319164 13 H 4.602083 4.404210 5.365588 5.667442 4.491031 14 F 4.097652 2.716733 2.337634 4.724868 6.002902 15 F 4.676974 3.511902 3.745446 5.583828 6.055968 16 F 4.600374 3.428709 3.622622 5.481807 6.018772 11 12 13 14 15 11 N 0.000000 12 H 1.012040 0.000000 13 H 1.014493 1.683016 0.000000 14 F 4.259883 4.009511 5.226479 0.000000 15 F 2.921519 2.259222 3.811580 2.170287 0.000000 16 F 3.083132 2.947566 4.085455 2.165886 2.166843 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399655 -0.254099 0.013276 2 6 0 -0.085625 -0.222130 -0.010442 3 6 0 -0.803946 0.994557 0.008873 4 6 0 -2.216468 1.054634 0.029087 5 6 0 -2.845407 -0.190642 0.018671 6 6 0 -2.168547 -1.425507 -0.022541 7 6 0 -0.787350 -1.439784 -0.034938 8 1 0 -0.241185 -2.373925 -0.062374 9 1 0 -2.717811 -2.364950 -0.045603 10 1 0 -3.937954 -0.233508 0.033094 11 7 0 -0.114370 2.231610 0.053740 12 1 0 0.707020 2.295545 -0.534016 13 1 0 -0.788435 2.963028 -0.145913 14 9 0 1.926905 -1.502712 -0.132381 15 9 0 1.987062 0.490418 -0.989096 16 9 0 1.955486 0.233446 1.162224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9088679 0.9390404 0.7087914 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.3053816335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.03D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164709/Gau-484806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000674 -0.000082 0.000078 Ang= -0.08 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) = -624.226119782 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0034 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 -0.000085357 0.000025665 0.000117391 2 6 -0.000052622 0.000019752 -0.000071716 3 6 0.000180613 0.000052420 -0.000136449 4 6 0.000010352 -0.000021410 0.000079363 5 6 0.000024197 -0.000006757 -0.000029872 6 6 -0.000036285 -0.000010540 0.000022774 7 6 0.000043801 0.000008136 0.000016587 8 1 -0.000003796 -0.000008142 -0.000007268 9 1 0.000007649 0.000010998 -0.000009416 10 1 -0.000000955 -0.000004025 0.000014964 11 7 -0.000091500 -0.000068216 0.000033680 12 1 -0.000000771 -0.000002311 0.000042196 13 1 -0.000084633 0.000036608 0.000002628 14 9 0.000026043 0.000000044 0.000002382 15 9 0.000019175 0.000012268 -0.000039980 16 9 0.000044089 -0.000044491 -0.000037263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180613 RMS 0.000052006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190840 RMS 0.000033959 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.10D-06 DEPred=-1.34D-06 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 2.4000D+00 3.8959D-02 Trust test= 8.16D-01 RLast= 1.30D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00381 0.00779 0.01349 0.01686 0.01750 Eigenvalues --- 0.01759 0.01765 0.01785 0.01905 0.02584 Eigenvalues --- 0.03481 0.09775 0.10513 0.14784 0.15714 Eigenvalues --- 0.15946 0.15999 0.16297 0.20624 0.22127 Eigenvalues --- 0.23430 0.24779 0.24827 0.25116 0.26816 Eigenvalues --- 0.27660 0.29449 0.31693 0.32639 0.33592 Eigenvalues --- 0.34765 0.34807 0.34846 0.35274 0.37450 Eigenvalues --- 0.38301 0.38801 0.38994 0.41329 0.41613 Eigenvalues --- 0.44910 0.46211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-4.52911441D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72775 0.20534 0.04833 0.01879 -0.00021 Iteration 1 RMS(Cart)= 0.00049598 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80778 -0.00004 0.00003 -0.00022 -0.00020 2.80758 R2 2.57603 -0.00002 -0.00004 -0.00010 -0.00014 2.57588 R3 2.60762 0.00004 0.00005 0.00015 0.00020 2.60782 R4 2.58190 0.00007 -0.00000 0.00026 0.00026 2.58216 R5 2.67026 0.00002 -0.00013 0.00015 0.00002 2.67028 R6 2.65619 -0.00001 0.00011 -0.00008 0.00003 2.65623 R7 2.67197 0.00007 0.00015 0.00015 0.00030 2.67226 R8 2.67770 -0.00019 -0.00010 -0.00032 -0.00042 2.67728 R9 2.63641 -0.00001 -0.00008 -0.00000 -0.00009 2.63633 R10 2.66225 0.00001 0.00009 0.00000 0.00010 2.66235 R11 2.06638 0.00002 -0.00000 0.00005 0.00005 2.06644 R12 2.61033 0.00001 -0.00009 0.00005 -0.00004 2.61029 R13 2.05692 -0.00001 0.00000 -0.00004 -0.00004 2.05688 R14 2.04551 0.00001 -0.00000 0.00003 0.00002 2.04553 R15 1.91248 -0.00004 -0.00002 0.00001 -0.00001 1.91247 R16 1.91711 -0.00005 -0.00001 -0.00003 -0.00005 1.91707 A1 1.98739 0.00001 0.00004 0.00002 0.00006 1.98745 A2 1.98486 0.00004 0.00000 0.00010 0.00010 1.98496 A3 1.99590 0.00000 -0.00001 0.00001 0.00000 1.99591 A4 1.82548 -0.00002 -0.00003 0.00000 -0.00003 1.82545 A5 1.83315 0.00000 0.00004 -0.00002 0.00001 1.83317 A6 1.81847 -0.00004 -0.00005 -0.00013 -0.00018 1.81830 A7 2.12525 0.00000 0.00009 -0.00012 -0.00003 2.12522 A8 2.07225 0.00002 -0.00010 0.00016 0.00006 2.07231 A9 2.08560 -0.00002 -0.00001 -0.00003 -0.00003 2.08557 A10 2.14673 0.00000 -0.00000 -0.00003 -0.00003 2.14670 A11 2.09989 0.00003 0.00006 0.00019 0.00025 2.10014 A12 2.03601 -0.00003 -0.00008 -0.00015 -0.00023 2.03579 A13 1.99580 -0.00001 0.00001 -0.00004 -0.00004 1.99576 A14 2.17246 0.00001 -0.00001 0.00008 0.00007 2.17252 A15 2.07752 -0.00000 0.00005 -0.00004 0.00001 2.07753 A16 2.03316 -0.00000 -0.00004 -0.00003 -0.00007 2.03308 A17 2.08257 -0.00001 0.00000 -0.00006 -0.00005 2.08252 A18 2.11145 0.00001 -0.00007 0.00009 0.00002 2.11147 A19 2.08916 -0.00000 0.00006 -0.00003 0.00003 2.08919 A20 2.08298 0.00003 0.00002 0.00007 0.00009 2.08307 A21 2.08995 -0.00002 -0.00007 -0.00004 -0.00011 2.08984 A22 2.11025 -0.00001 0.00006 -0.00004 0.00002 2.11028 A23 2.01722 -0.00000 -0.00016 -0.00015 -0.00031 2.01691 A24 1.87532 -0.00011 -0.00030 -0.00057 -0.00087 1.87445 A25 1.95997 0.00002 -0.00019 -0.00024 -0.00044 1.95954 D1 -3.04332 -0.00001 -0.00091 -0.00000 -0.00091 -3.04423 D2 0.11312 0.00000 -0.00026 -0.00049 -0.00075 0.11236 D3 -0.95424 -0.00000 -0.00093 0.00010 -0.00083 -0.95506 D4 2.20220 0.00001 -0.00027 -0.00039 -0.00067 2.20153 D5 1.13198 -0.00002 -0.00099 0.00001 -0.00098 1.13099 D6 -1.99477 -0.00001 -0.00034 -0.00049 -0.00082 -1.99560 D7 -3.10618 0.00001 0.00033 -0.00007 0.00026 -3.10592 D8 -0.00145 -0.00000 -0.00013 0.00004 -0.00009 -0.00153 D9 0.02046 0.00001 -0.00033 0.00043 0.00010 0.02056 D10 3.12519 -0.00001 -0.00079 0.00054 -0.00025 3.12494 D11 3.11284 -0.00001 -0.00041 0.00024 -0.00018 3.11267 D12 -0.02789 -0.00000 -0.00044 0.00045 0.00001 -0.02788 D13 -0.01425 -0.00000 0.00022 -0.00024 -0.00002 -0.01427 D14 3.12820 0.00000 0.00019 -0.00003 0.00016 3.12837 D15 -0.00765 -0.00001 0.00019 -0.00031 -0.00012 -0.00777 D16 -3.11364 0.00001 0.00062 -0.00042 0.00020 -3.11343 D17 0.72263 0.00003 0.00036 -0.00004 0.00032 0.72295 D18 2.92620 -0.00004 -0.00026 -0.00095 -0.00120 2.92499 D19 -2.45355 0.00002 -0.00006 0.00007 0.00000 -2.45355 D20 -0.24999 -0.00005 -0.00068 -0.00084 -0.00153 -0.25151 D21 -0.01129 0.00000 0.00005 0.00002 0.00007 -0.01122 D22 3.14143 0.00000 0.00010 -0.00025 -0.00015 3.14128 D23 0.01717 0.00000 -0.00015 0.00015 0.00000 0.01718 D24 -3.12341 0.00000 -0.00002 0.00008 0.00006 -3.12335 D25 -3.13529 0.00000 -0.00019 0.00041 0.00022 -3.13507 D26 0.00731 0.00000 -0.00007 0.00034 0.00028 0.00759 D27 -0.00347 -0.00000 0.00000 -0.00003 -0.00003 -0.00350 D28 3.13725 -0.00001 0.00003 -0.00025 -0.00021 3.13703 D29 3.13712 -0.00000 -0.00012 0.00004 -0.00009 3.13703 D30 -0.00534 -0.00001 -0.00009 -0.00018 -0.00027 -0.00561 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001585 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-2.263972D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4858 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3632 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3799 -DE/DX = 0.0 ! ! R4 R(1,16) 1.3663 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.413 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4056 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4139 -DE/DX = 0.0001 ! ! R8 R(3,11) 1.417 -DE/DX = -0.0002 ! ! R9 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4088 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0935 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3813 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0885 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0824 -DE/DX = 0.0 ! ! R15 R(11,12) 1.012 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0145 -DE/DX = -0.0001 ! ! A1 A(2,1,14) 113.8689 -DE/DX = 0.0 ! ! A2 A(2,1,15) 113.7241 -DE/DX = 0.0 ! ! A3 A(2,1,16) 114.3569 -DE/DX = 0.0 ! ! A4 A(14,1,15) 104.5921 -DE/DX = 0.0 ! ! A5 A(14,1,16) 105.0318 -DE/DX = 0.0 ! ! A6 A(15,1,16) 104.1908 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.7677 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.7309 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.496 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.9987 -DE/DX = 0.0 ! ! A11 A(2,3,11) 120.3148 -DE/DX = 0.0 ! ! A12 A(4,3,11) 116.655 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.351 -DE/DX = 0.0 ! ! A14 A(4,5,6) 124.4725 -DE/DX = 0.0 ! ! A15 A(4,5,10) 119.0332 -DE/DX = 0.0 ! ! A16 A(6,5,10) 116.4914 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3226 -DE/DX = 0.0 ! ! A18 A(5,6,9) 120.9772 -DE/DX = 0.0 ! ! A19 A(7,6,9) 119.7001 -DE/DX = 0.0 ! ! A20 A(2,7,6) 119.3459 -DE/DX = 0.0 ! ! A21 A(2,7,8) 119.7456 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.9086 -DE/DX = 0.0 ! ! A23 A(3,11,12) 115.578 -DE/DX = 0.0 ! ! A24 A(3,11,13) 107.4481 -DE/DX = -0.0001 ! ! A25 A(12,11,13) 112.2982 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -174.3693 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) 6.4812 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -54.6738 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 126.1767 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 64.8574 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -114.2921 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.9708 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -0.0829 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 1.1724 -DE/DX = 0.0 ! ! D10 D(7,2,3,11) 179.0603 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.3527 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.598 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.8166 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.2328 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.4384 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -178.3983 -DE/DX = 0.0 ! ! D17 D(2,3,11,12) 41.4038 -DE/DX = 0.0 ! ! D18 D(2,3,11,13) 167.6587 -DE/DX = 0.0 ! ! D19 D(4,3,11,12) -140.5782 -DE/DX = 0.0 ! ! D20 D(4,3,11,13) -14.3232 -DE/DX = -0.0001 ! ! D21 D(3,4,5,6) -0.6469 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 179.9909 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.984 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -178.958 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.6391 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.4189 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.199 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.7511 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) 179.7437 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) -0.3062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031801 -0.054134 0.036291 2 6 0 0.019379 -0.027333 1.520980 3 6 0 1.244464 -0.067898 2.223978 4 6 0 1.321994 -0.085734 3.635682 5 6 0 0.085185 -0.050177 4.280216 6 6 0 -1.157136 0.012728 3.618846 7 6 0 -1.188630 0.021959 2.237909 8 1 0 -2.128913 0.065721 1.703474 9 1 0 -2.088959 0.054939 4.179827 10 1 0 0.055865 -0.061070 5.373252 11 7 0 2.471634 -0.137894 1.519010 12 1 0 2.536282 0.446502 0.695281 13 1 0 3.215155 0.049548 2.183267 14 9 0 -1.284001 0.113829 -0.475594 15 9 0 0.724047 0.932498 -0.563170 16 9 0 0.426875 -1.213485 -0.522501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485813 0.000000 3 C 2.532788 1.413041 0.000000 4 C 3.845696 2.484388 1.413944 0.000000 5 C 4.245539 2.760115 2.360584 1.395129 0.000000 6 C 3.755735 2.405583 2.778459 2.481141 1.408804 7 C 2.488205 1.405596 2.434792 2.875517 2.408075 8 H 2.681743 2.158036 3.415911 3.957920 3.399303 9 H 4.627384 3.394307 3.866799 3.456947 2.178997 10 H 5.337686 3.852592 3.366116 2.150079 1.093483 11 N 2.910783 2.454748 1.416978 2.409294 3.650630 12 H 2.698139 2.690929 2.066474 3.225481 4.371078 13 H 3.893968 3.264586 1.974608 2.389952 3.768800 14 F 1.363174 2.388522 3.703222 4.871718 4.951697 15 F 1.379892 2.400316 3.006630 4.361731 4.983191 16 F 1.366283 2.397671 3.086093 4.400404 4.953396 6 7 8 9 10 6 C 0.000000 7 C 1.381326 0.000000 8 H 2.148443 1.082437 0.000000 9 H 1.088474 2.140730 2.476699 0.000000 10 H 2.134188 3.374320 4.272774 2.457232 0.000000 11 N 4.195232 3.733618 4.608744 5.283573 4.549399 12 H 4.730404 4.053998 4.788057 5.804156 5.319164 13 H 4.602083 4.404210 5.365588 5.667442 4.491031 14 F 4.097652 2.716733 2.337634 4.724868 6.002902 15 F 4.676974 3.511902 3.745446 5.583828 6.055968 16 F 4.600374 3.428709 3.622622 5.481807 6.018772 11 12 13 14 15 11 N 0.000000 12 H 1.012040 0.000000 13 H 1.014493 1.683016 0.000000 14 F 4.259883 4.009511 5.226479 0.000000 15 F 2.921519 2.259222 3.811580 2.170287 0.000000 16 F 3.083132 2.947566 4.085455 2.165886 2.166843 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399655 -0.254099 0.013276 2 6 0 -0.085625 -0.222130 -0.010442 3 6 0 -0.803946 0.994557 0.008873 4 6 0 -2.216468 1.054634 0.029087 5 6 0 -2.845407 -0.190642 0.018671 6 6 0 -2.168547 -1.425507 -0.022541 7 6 0 -0.787350 -1.439784 -0.034938 8 1 0 -0.241185 -2.373925 -0.062374 9 1 0 -2.717811 -2.364950 -0.045603 10 1 0 -3.937954 -0.233508 0.033094 11 7 0 -0.114370 2.231610 0.053740 12 1 0 0.707020 2.295545 -0.534016 13 1 0 -0.788435 2.963028 -0.145913 14 9 0 1.926905 -1.502712 -0.132381 15 9 0 1.987062 0.490418 -0.989096 16 9 0 1.955486 0.233446 1.162224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9088679 0.9390404 0.7087914 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.58086 -24.57577 -24.57217 -14.15678 -10.28689 Alpha occ. eigenvalues -- -10.04769 -10.03148 -10.02387 -10.01040 -10.00070 Alpha occ. eigenvalues -- -9.95059 -1.17574 -1.09163 -1.08515 -0.75720 Alpha occ. eigenvalues -- -0.68599 -0.62259 -0.55968 -0.54953 -0.47382 Alpha occ. eigenvalues -- -0.46624 -0.45711 -0.42636 -0.39825 -0.35222 Alpha occ. eigenvalues -- -0.34795 -0.33957 -0.33575 -0.29986 -0.29810 Alpha occ. eigenvalues -- -0.29688 -0.28122 -0.26308 -0.26217 -0.22726 Alpha occ. eigenvalues -- -0.22017 -0.18781 -0.15615 -0.09192 -0.05138 Alpha occ. eigenvalues -- -0.01060 Alpha virt. eigenvalues -- 0.11813 0.12885 0.13313 0.14097 0.15239 Alpha virt. eigenvalues -- 0.15478 0.16252 0.16494 0.18120 0.18695 Alpha virt. eigenvalues -- 0.19100 0.19962 0.21659 0.22067 0.23434 Alpha virt. eigenvalues -- 0.23983 0.24549 0.24981 0.25598 0.26077 Alpha virt. eigenvalues -- 0.26794 0.28281 0.28852 0.29125 0.29249 Alpha virt. eigenvalues -- 0.30071 0.30349 0.31491 0.31826 0.33023 Alpha virt. eigenvalues -- 0.33297 0.33876 0.34091 0.34954 0.35109 Alpha virt. eigenvalues -- 0.35353 0.36062 0.36234 0.37099 0.37786 Alpha virt. eigenvalues -- 0.38758 0.39912 0.40251 0.40980 0.41968 Alpha virt. eigenvalues -- 0.42854 0.43583 0.45125 0.46751 0.47136 Alpha virt. eigenvalues -- 0.48812 0.49507 0.49979 0.51178 0.52468 Alpha virt. eigenvalues -- 0.54168 0.54262 0.56226 0.56549 0.58789 Alpha virt. eigenvalues -- 0.61449 0.63140 0.64659 0.65337 0.67168 Alpha virt. eigenvalues -- 0.68359 0.68944 0.69584 0.71070 0.72318 Alpha virt. eigenvalues -- 0.74072 0.74794 0.75738 0.76194 0.77292 Alpha virt. eigenvalues -- 0.77922 0.78591 0.79189 0.80003 0.82775 Alpha virt. eigenvalues -- 0.83457 0.84376 0.85138 0.86065 0.86713 Alpha virt. eigenvalues -- 0.88800 0.90263 0.92280 0.93686 0.94127 Alpha virt. eigenvalues -- 0.95206 0.96308 0.96789 0.97763 0.98583 Alpha virt. eigenvalues -- 1.00147 1.01354 1.02219 1.04067 1.04420 Alpha virt. eigenvalues -- 1.05922 1.08963 1.12030 1.15418 1.17875 Alpha virt. eigenvalues -- 1.19912 1.20997 1.25561 1.28471 1.31727 Alpha virt. eigenvalues -- 1.33423 1.36470 1.37230 1.37768 1.38814 Alpha virt. eigenvalues -- 1.40794 1.42891 1.43924 1.45329 1.46408 Alpha virt. eigenvalues -- 1.47292 1.47958 1.48109 1.49820 1.52450 Alpha virt. eigenvalues -- 1.53053 1.54618 1.55895 1.56717 1.57654 Alpha virt. eigenvalues -- 1.61226 1.61806 1.62581 1.63117 1.64338 Alpha virt. eigenvalues -- 1.65939 1.69571 1.72233 1.73266 1.75529 Alpha virt. eigenvalues -- 1.77438 1.78906 1.82255 1.86101 1.86902 Alpha virt. eigenvalues -- 1.89537 1.92797 1.95996 2.01580 2.03567 Alpha virt. eigenvalues -- 2.04300 2.09237 2.10345 2.11338 2.12939 Alpha virt. eigenvalues -- 2.13995 2.18791 2.20571 2.21757 2.25252 Alpha virt. eigenvalues -- 2.28052 2.29037 2.32790 2.36370 2.39300 Alpha virt. eigenvalues -- 2.39841 2.43664 2.45184 2.48394 2.56441 Alpha virt. eigenvalues -- 2.62728 2.67066 2.73283 2.75473 2.75900 Alpha virt. eigenvalues -- 2.77522 2.79089 2.80554 2.84293 2.84980 Alpha virt. eigenvalues -- 2.87036 2.90789 2.91523 2.95171 2.96667 Alpha virt. eigenvalues -- 3.00397 3.00828 3.03742 3.07790 3.11727 Alpha virt. eigenvalues -- 3.18012 3.24360 3.26216 3.27995 3.31006 Alpha virt. eigenvalues -- 3.31720 3.36111 3.37236 3.39771 3.41125 Alpha virt. eigenvalues -- 3.46087 3.46968 3.47532 3.52331 3.53799 Alpha virt. eigenvalues -- 3.56622 3.57928 3.61109 3.61595 3.63610 Alpha virt. eigenvalues -- 3.65456 3.66118 3.67649 3.70070 3.75234 Alpha virt. eigenvalues -- 3.75743 3.77827 3.79622 3.80466 3.82045 Alpha virt. eigenvalues -- 3.82748 3.84619 3.87320 3.89550 3.94060 Alpha virt. eigenvalues -- 3.96043 3.96842 4.01698 4.07452 4.09275 Alpha virt. eigenvalues -- 4.10596 4.13728 4.18290 4.22271 4.30010 Alpha virt. eigenvalues -- 4.32000 4.36369 4.39143 4.47334 4.66777 Alpha virt. eigenvalues -- 4.74235 4.86268 5.00578 5.06557 5.15925 Alpha virt. eigenvalues -- 5.19611 5.24047 5.31858 5.39313 5.49483 Alpha virt. eigenvalues -- 5.53043 6.45708 6.49948 6.52097 6.54387 Alpha virt. eigenvalues -- 6.55517 6.59918 6.64491 6.80555 6.88253 Alpha virt. eigenvalues -- 9.14332 9.16430 9.17524 9.27063 9.27974 Alpha virt. eigenvalues -- 9.28703 9.30223 9.37374 9.42486 9.58383 Alpha virt. eigenvalues -- 9.70847 9.72420 9.79294 9.89905 9.95566 Alpha virt. eigenvalues -- 23.79764 24.00134 24.15827 24.18560 24.21208 Alpha virt. eigenvalues -- 24.27584 24.32730 35.86960 66.95816 66.98669 Alpha virt. eigenvalues -- 67.03328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225690 -0.666183 -1.544021 0.231905 -0.084286 0.131154 2 C -0.666183 13.385615 -2.360742 -0.745440 -0.985475 0.004399 3 C -1.544021 -2.360742 16.091981 -1.566942 0.520229 -0.024444 4 C 0.231905 -0.745440 -1.566942 9.644854 -0.072988 -0.086162 5 C -0.084286 -0.985475 0.520229 -0.072988 6.148587 0.159857 6 C 0.131154 0.004399 -0.024444 -0.086162 0.159857 7.169609 7 C 1.154841 -2.778501 -4.246334 -2.183373 0.434951 -1.306962 8 H -0.008557 -0.042752 -0.019754 -0.001568 0.022829 -0.037490 9 H 0.004400 -0.013135 -0.000755 0.032348 -0.033677 0.371123 10 H 0.002587 -0.033871 0.012190 0.103769 0.379979 -0.199470 11 N 0.025475 -0.402868 -0.105039 0.098052 -0.012395 -0.097700 12 H 0.018023 -0.148001 0.107390 0.086620 -0.001002 0.005604 13 H -0.004160 0.060765 -0.005542 -0.010288 0.022059 0.008679 14 F 0.096698 0.135427 0.244218 -0.008706 0.004630 0.046996 15 F 0.160212 0.029212 -0.079610 0.014626 0.001302 -0.000005 16 F 0.179455 0.161735 -0.128424 -0.017058 -0.006283 0.001340 7 8 9 10 11 12 1 C 1.154841 -0.008557 0.004400 0.002587 0.025475 0.018023 2 C -2.778501 -0.042752 -0.013135 -0.033871 -0.402868 -0.148001 3 C -4.246334 -0.019754 -0.000755 0.012190 -0.105039 0.107390 4 C -2.183373 -0.001568 0.032348 0.103769 0.098052 0.086620 5 C 0.434951 0.022829 -0.033677 0.379979 -0.012395 -0.001002 6 C -1.306962 -0.037490 0.371123 -0.199470 -0.097700 0.005604 7 C 15.520941 0.409389 -0.045708 -0.013648 0.051691 -0.055946 8 H 0.409389 0.622227 -0.006561 -0.000517 -0.000735 -0.000034 9 H -0.045708 -0.006561 0.663694 -0.005851 0.001269 -0.000014 10 H -0.013648 -0.000517 -0.005851 0.715577 0.002756 0.000021 11 N 0.051691 -0.000735 0.001269 0.002756 7.208426 0.304877 12 H -0.055946 -0.000034 -0.000014 0.000021 0.304877 0.521040 13 H -0.009740 0.000033 -0.000023 -0.000528 0.301525 -0.031114 14 F -0.391598 0.005948 -0.000097 -0.000017 -0.002733 0.000396 15 F 0.007056 0.000232 0.000040 -0.000005 -0.004448 0.009371 16 F -0.033084 0.000217 0.000023 0.000002 0.015828 -0.002195 13 14 15 16 1 C -0.004160 0.096698 0.160212 0.179455 2 C 0.060765 0.135427 0.029212 0.161735 3 C -0.005542 0.244218 -0.079610 -0.128424 4 C -0.010288 -0.008706 0.014626 -0.017058 5 C 0.022059 0.004630 0.001302 -0.006283 6 C 0.008679 0.046996 -0.000005 0.001340 7 C -0.009740 -0.391598 0.007056 -0.033084 8 H 0.000033 0.005948 0.000232 0.000217 9 H -0.000023 -0.000097 0.000040 0.000023 10 H -0.000528 -0.000017 -0.000005 0.000002 11 N 0.301525 -0.002733 -0.004448 0.015828 12 H -0.031114 0.000396 0.009371 -0.002195 13 H 0.460588 0.000077 0.000578 0.000948 14 F 0.000077 9.253055 0.000706 -0.003644 15 F 0.000578 0.000706 9.214428 -0.007794 16 F 0.000948 -0.003644 -0.007794 9.149563 Mulliken charges: 1 1 C 1.076767 2 C 0.399815 3 C -0.894398 4 C 0.480353 5 C -0.498317 6 C -0.146528 7 C -0.513974 8 H 0.057093 9 H 0.032924 10 H 0.037026 11 N -0.383980 12 H 0.184965 13 H 0.206144 14 F -0.381357 15 F -0.345903 16 F -0.310630 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.076767 2 C 0.399815 3 C -0.894398 4 C 0.480353 5 C -0.461290 6 C -0.113604 7 C -0.456881 11 N 0.007129 14 F -0.381357 15 F -0.345903 16 F -0.310630 Electronic spatial extent (au): = 1592.5247 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3317 Y= -2.8548 Z= -1.0338 Tot= 6.1356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.2000 YY= -75.4046 ZZ= -71.4096 XY= 9.6403 XZ= -0.4831 YZ= -3.0095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1952 YY= 4.6001 ZZ= 8.5951 XY= 9.6403 XZ= -0.4831 YZ= -3.0095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 106.4024 YYY= -16.0553 ZZZ= -0.8206 XYY= 41.5420 XXY= -27.2617 XXZ= -0.3009 XZZ= 25.4584 YZZ= -4.1630 YYZ= -7.8511 XYZ= -1.1634 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1482.7555 YYYY= -690.7067 ZZZZ= -160.1814 XXXY= 90.7538 XXXZ= 0.5485 YYYX= 42.0079 YYYZ= -23.1380 ZZZX= -0.9794 ZZZY= -3.3079 XXYY= -404.0376 XXZZ= -270.1446 YYZZ= -153.7784 XXYZ= -2.0500 YYXZ= -1.7342 ZZXY= 0.8148 N-N= 6.183053816335D+02 E-N=-2.719585760000D+03 KE= 6.220939140307D+02 B after Tr= 0.036858 0.069788 0.030793 Rot= 0.999590 -0.002607 0.007267 -0.027588 Ang= -3.28 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,6,A8,7,D7,0 N,3,B10,4,A9,5,D8,0 H,11,B11,3,A10,4,D9,0 H,11,B12,3,A11,4,D10,0 F,1,B13,2,A12,3,D11,0 F,1,B14,2,A13,3,D12,0 F,1,B15,2,A14,3,D13,0 Variables: B1=1.48581303 B2=1.41304116 B3=1.41394397 B4=1.39512881 B5=1.40880449 B6=1.3813263 B7=1.08243659 B8=1.08847395 B9=1.09348308 B10=1.41697842 B11=1.01204037 B12=1.01449318 B13=1.36317388 B14=1.37989214 B15=1.3662827 A1=121.7677103 A2=122.9987059 A3=114.35099581 A4=124.47253489 A5=119.32261075 A6=120.90855925 A7=119.70012764 A8=116.49136715 A9=116.65496334 A10=115.57797032 A11=107.44805514 A12=113.86886868 A13=113.72409555 A14=114.35693205 D1=-177.97078778 D2=-0.43841128 D3=-0.64693994 D4=0.98398706 D5=179.75108499 D6=179.74367444 D7=-179.63913974 D8=-178.39832752 D9=-140.57820776 D10=-14.32323529 D11=-174.36928576 D12=-54.67380429 D13=64.85742567 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\C7H5F3N1(1-)\BESSELMAN \25-Sep-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H 5NF3(-1) ortho benzyne + NH2 anion\\-1,1\C,-0.0318009648,-0.0541336354 ,0.0362909662\C,0.0193785685,-0.0273334253,1.5209804159\C,1.2444637689 ,-0.0678976324,2.223978372\C,1.3219939666,-0.0857341578,3.6356824735\C ,0.0851851732,-0.0501770604,4.2802164816\C,-1.1571359078,0.0127275916, 3.6188456134\C,-1.188629566,0.021959263,2.2379092428\H,-2.1289131643,0 .0657205271,1.7034743307\H,-2.0889585156,0.0549393389,4.1798272035\H,0 .0558647283,-0.0610698267,5.3732521164\N,2.4716342816,-0.1378935861,1. 519009611\H,2.5362816355,0.4465020033,0.6952813652\H,3.2151553429,0.04 95482528,2.1832673998\F,-1.284001019,0.1138292229,-0.475594298\F,0.724 0472462,0.9324981427,-0.5631700711\F,0.4268752564,-1.2134851006,-0.522 5012231\\Version=ES64L-G16RevC.01\State=1-A\HF=-624.2261198\RMSD=1.764 e-09\RMSF=5.201e-05\Dipole=-1.1417007,0.4227069,-2.0844613\Quadrupole= 3.3223204,6.3032628,-9.6255832,2.2707563,-7.3444525,-0.2921484\PG=C01 [X(C7H5F3N1)]\\@ The archive entry for this job was punched. I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 1 hours 26 minutes 51.7 seconds. Elapsed time: 0 days 1 hours 27 minutes 9.9 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 08:45:03 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-1704971/164709/Gau-484806.chk" ------------------------------------- C7H5NF3(-1) ortho benzyne + NH2 anion ------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0318009648,-0.0541336354,0.0362909662 C,0,0.0193785685,-0.0273334253,1.5209804159 C,0,1.2444637689,-0.0678976324,2.223978372 C,0,1.3219939666,-0.0857341578,3.6356824735 C,0,0.0851851732,-0.0501770604,4.2802164816 C,0,-1.1571359078,0.0127275916,3.6188456134 C,0,-1.188629566,0.021959263,2.2379092428 H,0,-2.1289131643,0.0657205271,1.7034743307 H,0,-2.0889585156,0.0549393389,4.1798272035 H,0,0.0558647283,-0.0610698267,5.3732521164 N,0,2.4716342816,-0.1378935861,1.519009611 H,0,2.5362816355,0.4465020033,0.6952813652 H,0,3.2151553429,0.0495482528,2.1832673998 F,0,-1.284001019,0.1138292229,-0.475594298 F,0,0.7240472462,0.9324981427,-0.5631700711 F,0,0.4268752564,-1.2134851006,-0.5225012231 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4858 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.3632 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.3799 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.3663 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.413 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4056 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4139 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.417 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3951 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4088 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3813 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0885 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0824 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.012 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0145 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 113.8689 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 113.7241 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 114.3569 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 104.5921 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 105.0318 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 104.1908 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.7677 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.7309 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.496 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.9987 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 120.3148 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 116.655 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 114.351 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 124.4725 calculate D2E/DX2 analytically ! ! A15 A(4,5,10) 119.0332 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 116.4914 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.3226 calculate D2E/DX2 analytically ! ! A18 A(5,6,9) 120.9772 calculate D2E/DX2 analytically ! ! A19 A(7,6,9) 119.7001 calculate D2E/DX2 analytically ! ! A20 A(2,7,6) 119.3459 calculate D2E/DX2 analytically ! ! A21 A(2,7,8) 119.7456 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.9086 calculate D2E/DX2 analytically ! ! A23 A(3,11,12) 115.578 calculate D2E/DX2 analytically ! ! A24 A(3,11,13) 107.4481 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 112.2982 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -174.3693 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,7) 6.4812 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -54.6738 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 126.1767 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 64.8574 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -114.2921 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -177.9708 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,11) -0.0829 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 1.1724 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,11) 179.0603 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 178.3527 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -1.598 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.8166 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.2328 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.4384 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,5) -178.3983 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,12) 41.4038 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,13) 167.6587 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,12) -140.5782 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,13) -14.3232 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.6469 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) 179.9909 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.984 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -178.958 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -179.6391 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 0.4189 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) -0.199 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 179.7511 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) 179.7437 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) -0.3062 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 -0.031801 -0.054134 0.036291 2 6 0 0.019379 -0.027333 1.520980 3 6 0 1.244464 -0.067898 2.223978 4 6 0 1.321994 -0.085734 3.635682 5 6 0 0.085185 -0.050177 4.280216 6 6 0 -1.157136 0.012728 3.618846 7 6 0 -1.188630 0.021959 2.237909 8 1 0 -2.128913 0.065721 1.703474 9 1 0 -2.088959 0.054939 4.179827 10 1 0 0.055865 -0.061070 5.373252 11 7 0 2.471634 -0.137894 1.519010 12 1 0 2.536282 0.446502 0.695281 13 1 0 3.215155 0.049548 2.183267 14 9 0 -1.284001 0.113829 -0.475594 15 9 0 0.724047 0.932498 -0.563170 16 9 0 0.426875 -1.213485 -0.522501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485813 0.000000 3 C 2.532788 1.413041 0.000000 4 C 3.845696 2.484388 1.413944 0.000000 5 C 4.245539 2.760115 2.360584 1.395129 0.000000 6 C 3.755735 2.405583 2.778459 2.481141 1.408804 7 C 2.488205 1.405596 2.434792 2.875517 2.408075 8 H 2.681743 2.158036 3.415911 3.957920 3.399303 9 H 4.627384 3.394307 3.866799 3.456947 2.178997 10 H 5.337686 3.852592 3.366116 2.150079 1.093483 11 N 2.910783 2.454748 1.416978 2.409294 3.650630 12 H 2.698139 2.690929 2.066474 3.225481 4.371078 13 H 3.893968 3.264586 1.974608 2.389952 3.768800 14 F 1.363174 2.388522 3.703222 4.871718 4.951697 15 F 1.379892 2.400316 3.006630 4.361731 4.983191 16 F 1.366283 2.397671 3.086093 4.400404 4.953396 6 7 8 9 10 6 C 0.000000 7 C 1.381326 0.000000 8 H 2.148443 1.082437 0.000000 9 H 1.088474 2.140730 2.476699 0.000000 10 H 2.134188 3.374320 4.272774 2.457232 0.000000 11 N 4.195232 3.733618 4.608744 5.283573 4.549399 12 H 4.730404 4.053998 4.788057 5.804156 5.319164 13 H 4.602083 4.404210 5.365588 5.667442 4.491031 14 F 4.097652 2.716733 2.337634 4.724868 6.002902 15 F 4.676974 3.511902 3.745446 5.583828 6.055968 16 F 4.600374 3.428709 3.622622 5.481807 6.018772 11 12 13 14 15 11 N 0.000000 12 H 1.012040 0.000000 13 H 1.014493 1.683016 0.000000 14 F 4.259883 4.009511 5.226479 0.000000 15 F 2.921519 2.259222 3.811580 2.170287 0.000000 16 F 3.083132 2.947566 4.085455 2.165886 2.166843 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399655 -0.254099 0.013276 2 6 0 -0.085625 -0.222130 -0.010442 3 6 0 -0.803946 0.994557 0.008873 4 6 0 -2.216468 1.054634 0.029087 5 6 0 -2.845407 -0.190642 0.018671 6 6 0 -2.168547 -1.425507 -0.022541 7 6 0 -0.787350 -1.439784 -0.034938 8 1 0 -0.241185 -2.373925 -0.062374 9 1 0 -2.717811 -2.364950 -0.045603 10 1 0 -3.937954 -0.233508 0.033094 11 7 0 -0.114370 2.231610 0.053740 12 1 0 0.707020 2.295545 -0.534016 13 1 0 -0.788435 2.963028 -0.145913 14 9 0 1.926905 -1.502712 -0.132381 15 9 0 1.987062 0.490418 -0.989096 16 9 0 1.955486 0.233446 1.162224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9088679 0.9390404 0.7087914 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.3053816335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.03D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164709/Gau-484806.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) = -624.226119782 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 327 NBasis= 327 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 327 NOA= 41 NOB= 41 NVA= 286 NVB= 286 **** Warning!!: The largest alpha MO coefficient is 0.17804682D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.30D-14 1.96D-09 XBig12= 1.97D+02 6.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-14 1.96D-09 XBig12= 6.69D+01 2.00D+00. 48 vectors produced by pass 2 Test12= 2.30D-14 1.96D-09 XBig12= 8.26D-01 1.78D-01. 48 vectors produced by pass 3 Test12= 2.30D-14 1.96D-09 XBig12= 9.59D-03 1.57D-02. 48 vectors produced by pass 4 Test12= 2.30D-14 1.96D-09 XBig12= 4.01D-05 9.38D-04. 48 vectors produced by pass 5 Test12= 2.30D-14 1.96D-09 XBig12= 8.95D-08 4.84D-05. 24 vectors produced by pass 6 Test12= 2.30D-14 1.96D-09 XBig12= 1.45D-10 1.54D-06. 3 vectors produced by pass 7 Test12= 2.30D-14 1.96D-09 XBig12= 1.95D-13 3.60D-08. 1 vectors produced by pass 8 Test12= 2.30D-14 1.96D-09 XBig12= 3.04D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 316 with 51 vectors. Isotropic polarizability for W= 0.000000 118.83 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.58086 -24.57577 -24.57217 -14.15678 -10.28689 Alpha occ. eigenvalues -- -10.04769 -10.03148 -10.02387 -10.01040 -10.00070 Alpha occ. eigenvalues -- -9.95059 -1.17574 -1.09163 -1.08515 -0.75720 Alpha occ. eigenvalues -- -0.68599 -0.62259 -0.55968 -0.54953 -0.47382 Alpha occ. eigenvalues -- -0.46624 -0.45711 -0.42636 -0.39825 -0.35222 Alpha occ. eigenvalues -- -0.34795 -0.33957 -0.33575 -0.29986 -0.29810 Alpha occ. eigenvalues -- -0.29688 -0.28122 -0.26308 -0.26217 -0.22726 Alpha occ. eigenvalues -- -0.22017 -0.18781 -0.15615 -0.09192 -0.05138 Alpha occ. eigenvalues -- -0.01060 Alpha virt. eigenvalues -- 0.11813 0.12885 0.13313 0.14097 0.15239 Alpha virt. eigenvalues -- 0.15478 0.16252 0.16494 0.18120 0.18695 Alpha virt. eigenvalues -- 0.19100 0.19962 0.21659 0.22067 0.23434 Alpha virt. eigenvalues -- 0.23983 0.24549 0.24981 0.25598 0.26077 Alpha virt. eigenvalues -- 0.26794 0.28281 0.28852 0.29125 0.29249 Alpha virt. eigenvalues -- 0.30071 0.30349 0.31491 0.31826 0.33023 Alpha virt. eigenvalues -- 0.33297 0.33876 0.34091 0.34954 0.35109 Alpha virt. eigenvalues -- 0.35353 0.36062 0.36234 0.37099 0.37786 Alpha virt. eigenvalues -- 0.38758 0.39912 0.40251 0.40980 0.41968 Alpha virt. eigenvalues -- 0.42854 0.43583 0.45125 0.46751 0.47136 Alpha virt. eigenvalues -- 0.48812 0.49507 0.49979 0.51178 0.52468 Alpha virt. eigenvalues -- 0.54168 0.54262 0.56226 0.56549 0.58789 Alpha virt. eigenvalues -- 0.61449 0.63140 0.64659 0.65337 0.67168 Alpha virt. eigenvalues -- 0.68359 0.68944 0.69584 0.71070 0.72318 Alpha virt. eigenvalues -- 0.74072 0.74794 0.75738 0.76194 0.77292 Alpha virt. eigenvalues -- 0.77922 0.78591 0.79189 0.80003 0.82775 Alpha virt. eigenvalues -- 0.83457 0.84376 0.85138 0.86065 0.86713 Alpha virt. eigenvalues -- 0.88800 0.90263 0.92280 0.93686 0.94127 Alpha virt. eigenvalues -- 0.95206 0.96308 0.96789 0.97763 0.98583 Alpha virt. eigenvalues -- 1.00147 1.01354 1.02219 1.04067 1.04420 Alpha virt. eigenvalues -- 1.05922 1.08963 1.12030 1.15418 1.17875 Alpha virt. eigenvalues -- 1.19912 1.20997 1.25561 1.28471 1.31727 Alpha virt. eigenvalues -- 1.33423 1.36470 1.37230 1.37768 1.38814 Alpha virt. eigenvalues -- 1.40794 1.42891 1.43924 1.45329 1.46408 Alpha virt. eigenvalues -- 1.47292 1.47958 1.48109 1.49820 1.52450 Alpha virt. eigenvalues -- 1.53053 1.54618 1.55895 1.56717 1.57654 Alpha virt. eigenvalues -- 1.61226 1.61806 1.62581 1.63117 1.64338 Alpha virt. eigenvalues -- 1.65939 1.69571 1.72233 1.73266 1.75529 Alpha virt. eigenvalues -- 1.77438 1.78906 1.82255 1.86101 1.86902 Alpha virt. eigenvalues -- 1.89537 1.92797 1.95996 2.01580 2.03567 Alpha virt. eigenvalues -- 2.04300 2.09237 2.10345 2.11338 2.12939 Alpha virt. eigenvalues -- 2.13995 2.18791 2.20571 2.21757 2.25252 Alpha virt. eigenvalues -- 2.28052 2.29037 2.32790 2.36370 2.39300 Alpha virt. eigenvalues -- 2.39841 2.43664 2.45184 2.48394 2.56441 Alpha virt. eigenvalues -- 2.62728 2.67066 2.73283 2.75473 2.75900 Alpha virt. eigenvalues -- 2.77522 2.79089 2.80554 2.84293 2.84980 Alpha virt. eigenvalues -- 2.87036 2.90789 2.91523 2.95171 2.96667 Alpha virt. eigenvalues -- 3.00397 3.00828 3.03742 3.07790 3.11727 Alpha virt. eigenvalues -- 3.18012 3.24360 3.26216 3.27995 3.31006 Alpha virt. eigenvalues -- 3.31720 3.36111 3.37236 3.39771 3.41125 Alpha virt. eigenvalues -- 3.46087 3.46968 3.47532 3.52331 3.53799 Alpha virt. eigenvalues -- 3.56622 3.57928 3.61109 3.61595 3.63610 Alpha virt. eigenvalues -- 3.65456 3.66118 3.67649 3.70070 3.75234 Alpha virt. eigenvalues -- 3.75743 3.77827 3.79622 3.80466 3.82045 Alpha virt. eigenvalues -- 3.82748 3.84619 3.87320 3.89550 3.94060 Alpha virt. eigenvalues -- 3.96043 3.96842 4.01698 4.07452 4.09275 Alpha virt. eigenvalues -- 4.10596 4.13728 4.18290 4.22271 4.30010 Alpha virt. eigenvalues -- 4.32000 4.36369 4.39143 4.47334 4.66777 Alpha virt. eigenvalues -- 4.74235 4.86268 5.00578 5.06557 5.15925 Alpha virt. eigenvalues -- 5.19611 5.24047 5.31858 5.39313 5.49483 Alpha virt. eigenvalues -- 5.53043 6.45708 6.49948 6.52097 6.54387 Alpha virt. eigenvalues -- 6.55517 6.59918 6.64491 6.80555 6.88253 Alpha virt. eigenvalues -- 9.14332 9.16430 9.17524 9.27063 9.27974 Alpha virt. eigenvalues -- 9.28703 9.30223 9.37374 9.42486 9.58383 Alpha virt. eigenvalues -- 9.70847 9.72420 9.79294 9.89905 9.95566 Alpha virt. eigenvalues -- 23.79764 24.00134 24.15827 24.18560 24.21208 Alpha virt. eigenvalues -- 24.27584 24.32730 35.86960 66.95816 66.98669 Alpha virt. eigenvalues -- 67.03328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225690 -0.666183 -1.544021 0.231905 -0.084286 0.131154 2 C -0.666183 13.385615 -2.360743 -0.745440 -0.985476 0.004399 3 C -1.544021 -2.360743 16.091982 -1.566942 0.520229 -0.024444 4 C 0.231905 -0.745440 -1.566942 9.644854 -0.072988 -0.086162 5 C -0.084286 -0.985476 0.520229 -0.072988 6.148587 0.159857 6 C 0.131154 0.004399 -0.024444 -0.086162 0.159857 7.169609 7 C 1.154841 -2.778501 -4.246335 -2.183373 0.434951 -1.306962 8 H -0.008557 -0.042752 -0.019754 -0.001568 0.022829 -0.037490 9 H 0.004400 -0.013135 -0.000755 0.032348 -0.033677 0.371123 10 H 0.002587 -0.033871 0.012190 0.103769 0.379979 -0.199470 11 N 0.025475 -0.402868 -0.105039 0.098051 -0.012395 -0.097700 12 H 0.018023 -0.148001 0.107390 0.086620 -0.001002 0.005604 13 H -0.004160 0.060765 -0.005542 -0.010288 0.022059 0.008679 14 F 0.096698 0.135427 0.244218 -0.008706 0.004630 0.046996 15 F 0.160212 0.029212 -0.079610 0.014626 0.001302 -0.000005 16 F 0.179455 0.161735 -0.128424 -0.017058 -0.006283 0.001340 7 8 9 10 11 12 1 C 1.154841 -0.008557 0.004400 0.002587 0.025475 0.018023 2 C -2.778501 -0.042752 -0.013135 -0.033871 -0.402868 -0.148001 3 C -4.246335 -0.019754 -0.000755 0.012190 -0.105039 0.107390 4 C -2.183373 -0.001568 0.032348 0.103769 0.098051 0.086620 5 C 0.434951 0.022829 -0.033677 0.379979 -0.012395 -0.001002 6 C -1.306962 -0.037490 0.371123 -0.199470 -0.097700 0.005604 7 C 15.520942 0.409389 -0.045708 -0.013648 0.051691 -0.055946 8 H 0.409389 0.622227 -0.006561 -0.000517 -0.000735 -0.000034 9 H -0.045708 -0.006561 0.663694 -0.005851 0.001269 -0.000014 10 H -0.013648 -0.000517 -0.005851 0.715577 0.002756 0.000021 11 N 0.051691 -0.000735 0.001269 0.002756 7.208426 0.304877 12 H -0.055946 -0.000034 -0.000014 0.000021 0.304877 0.521040 13 H -0.009740 0.000033 -0.000023 -0.000528 0.301525 -0.031114 14 F -0.391598 0.005948 -0.000097 -0.000017 -0.002733 0.000396 15 F 0.007056 0.000232 0.000040 -0.000005 -0.004448 0.009371 16 F -0.033084 0.000217 0.000023 0.000002 0.015828 -0.002195 13 14 15 16 1 C -0.004160 0.096698 0.160212 0.179455 2 C 0.060765 0.135427 0.029212 0.161735 3 C -0.005542 0.244218 -0.079610 -0.128424 4 C -0.010288 -0.008706 0.014626 -0.017058 5 C 0.022059 0.004630 0.001302 -0.006283 6 C 0.008679 0.046996 -0.000005 0.001340 7 C -0.009740 -0.391598 0.007056 -0.033084 8 H 0.000033 0.005948 0.000232 0.000217 9 H -0.000023 -0.000097 0.000040 0.000023 10 H -0.000528 -0.000017 -0.000005 0.000002 11 N 0.301525 -0.002733 -0.004448 0.015828 12 H -0.031114 0.000396 0.009371 -0.002195 13 H 0.460588 0.000077 0.000578 0.000948 14 F 0.000077 9.253055 0.000706 -0.003644 15 F 0.000578 0.000706 9.214428 -0.007794 16 F 0.000948 -0.003644 -0.007794 9.149563 Mulliken charges: 1 1 C 1.076767 2 C 0.399815 3 C -0.894398 4 C 0.480353 5 C -0.498317 6 C -0.146528 7 C -0.513974 8 H 0.057093 9 H 0.032924 10 H 0.037026 11 N -0.383980 12 H 0.184965 13 H 0.206144 14 F -0.381357 15 F -0.345903 16 F -0.310630 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.076767 2 C 0.399815 3 C -0.894398 4 C 0.480353 5 C -0.461290 6 C -0.113604 7 C -0.456881 11 N 0.007129 14 F -0.381357 15 F -0.345903 16 F -0.310630 APT charges: 1 1 C 1.772985 2 C -0.325950 3 C 0.461808 4 C -0.597110 5 C 0.151830 6 C -0.126826 7 C -0.052875 8 H 0.023678 9 H -0.063247 10 H -0.076871 11 N -0.634598 12 H 0.142029 13 H 0.159704 14 F -0.607744 15 F -0.615091 16 F -0.611722 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.772985 2 C -0.325950 3 C 0.461808 4 C -0.597110 5 C 0.074959 6 C -0.190073 7 C -0.029198 11 N -0.332865 14 F -0.607744 15 F -0.615091 16 F -0.611722 Electronic spatial extent (au): = 1592.5247 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3317 Y= -2.8548 Z= -1.0338 Tot= 6.1356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.2000 YY= -75.4046 ZZ= -71.4096 XY= 9.6403 XZ= -0.4831 YZ= -3.0095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1952 YY= 4.6001 ZZ= 8.5951 XY= 9.6403 XZ= -0.4831 YZ= -3.0095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 106.4024 YYY= -16.0553 ZZZ= -0.8206 XYY= 41.5420 XXY= -27.2617 XXZ= -0.3009 XZZ= 25.4584 YZZ= -4.1630 YYZ= -7.8511 XYZ= -1.1634 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1482.7555 YYYY= -690.7067 ZZZZ= -160.1814 XXXY= 90.7538 XXXZ= 0.5485 YYYX= 42.0079 YYYZ= -23.1380 ZZZX= -0.9794 ZZZY= -3.3079 XXYY= -404.0376 XXZZ= -270.1446 YYZZ= -153.7784 XXYZ= -2.0500 YYXZ= -1.7342 ZZXY= 0.8148 N-N= 6.183053816335D+02 E-N=-2.719585759805D+03 KE= 6.220939138499D+02 Exact polarizability: 135.379 2.859 144.314 -0.707 0.288 76.793 Approx polarizability: 202.259 11.584 217.667 -1.870 0.954 115.780 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 --- -3.1486 0.0010 0.0012 0.0013 2.3923 3.7748 Low frequencies --- 51.7820 100.0940 186.4525 Diagonal vibrational polarizability: 29.5637234 19.6114424 37.0079185 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 -- 51.7817 100.0937 186.4523 Red. masses -- 9.4608 5.0535 5.9646 Frc consts -- 0.0149 0.0298 0.1222 IR Inten -- 0.2192 7.7804 4.3858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.02 0.00 0.11 2 6 -0.00 -0.02 0.04 0.00 -0.00 -0.14 0.01 0.06 0.25 3 6 0.01 -0.01 0.15 0.00 -0.00 -0.02 -0.04 0.04 0.11 4 6 0.01 -0.00 0.12 0.01 -0.01 0.28 -0.04 -0.02 0.15 5 6 -0.00 0.01 -0.08 0.01 -0.00 0.25 -0.01 -0.03 -0.06 6 6 -0.01 0.00 -0.22 -0.00 0.00 -0.10 0.03 -0.00 -0.24 7 6 -0.01 -0.01 -0.17 -0.00 0.00 -0.25 0.03 0.05 0.01 8 1 -0.02 -0.01 -0.27 -0.00 0.01 -0.40 0.05 0.06 -0.04 9 1 -0.02 0.01 -0.38 -0.01 0.01 -0.19 0.07 -0.02 -0.52 10 1 -0.00 0.01 -0.12 0.01 -0.01 0.51 -0.01 -0.06 -0.11 11 7 0.03 -0.03 0.30 0.02 -0.01 -0.21 -0.10 0.09 -0.23 12 1 0.05 0.01 0.33 -0.14 -0.03 -0.43 -0.23 -0.00 -0.42 13 1 0.05 0.00 0.33 -0.03 -0.00 -0.04 -0.19 -0.00 -0.27 14 9 0.01 -0.03 0.29 0.01 -0.00 0.08 -0.10 -0.04 0.01 15 9 -0.06 -0.24 -0.23 0.12 -0.02 0.05 -0.11 -0.02 0.02 16 9 0.04 0.31 -0.17 -0.15 0.03 0.05 0.29 -0.07 0.02 4 5 6 A A A Frequencies -- 204.0767 321.2494 346.2725 Red. masses -- 7.5213 7.9762 6.1592 Frc consts -- 0.1846 0.4850 0.4351 IR Inten -- 1.9177 1.8429 1.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.06 0.13 -0.08 -0.01 0.02 0.06 -0.06 2 6 0.03 0.17 -0.12 0.01 -0.06 -0.02 -0.02 -0.03 0.05 3 6 -0.09 0.11 -0.04 -0.07 -0.05 -0.02 -0.06 -0.07 0.15 4 6 -0.11 -0.04 -0.06 -0.09 0.03 -0.03 -0.07 -0.01 0.22 5 6 -0.00 -0.10 0.03 -0.21 0.12 0.04 -0.10 0.01 -0.17 6 6 0.11 -0.03 0.10 -0.22 0.11 0.01 -0.08 0.01 -0.05 7 6 0.11 0.12 -0.03 -0.20 0.02 -0.04 -0.07 -0.03 0.22 8 1 0.17 0.17 -0.02 -0.31 -0.05 -0.08 -0.11 -0.06 0.39 9 1 0.22 -0.09 0.22 -0.24 0.12 0.02 -0.08 0.01 -0.13 10 1 0.00 -0.19 0.07 -0.21 0.19 0.09 -0.10 0.02 -0.49 11 7 -0.27 0.20 0.13 -0.27 0.03 0.01 0.04 -0.15 -0.06 12 1 -0.17 0.33 0.27 -0.13 0.16 0.22 0.07 -0.35 -0.04 13 1 -0.32 0.13 0.07 -0.37 -0.09 -0.10 0.16 -0.08 -0.18 14 9 -0.21 -0.11 0.03 0.40 -0.00 0.03 -0.07 0.04 -0.12 15 9 0.30 -0.14 -0.01 0.11 -0.04 0.01 0.32 0.01 0.02 16 9 0.06 -0.07 -0.03 0.16 -0.05 -0.01 -0.04 0.13 -0.06 7 8 9 A A A Frequencies -- 348.6805 382.7226 455.3861 Red. masses -- 5.5840 1.1669 5.4798 Frc consts -- 0.4000 0.1007 0.6695 IR Inten -- 4.3538 44.7022 2.5970 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.05 -0.02 -0.02 -0.00 -0.01 -0.05 -0.05 2 6 -0.03 -0.04 -0.02 0.01 0.00 0.03 0.06 -0.12 -0.18 3 6 -0.05 -0.08 -0.10 0.01 0.02 0.03 0.17 -0.07 -0.10 4 6 -0.07 -0.01 -0.16 0.01 0.00 0.01 0.19 -0.02 0.17 5 6 -0.08 -0.01 0.14 0.03 0.00 0.03 0.09 0.08 -0.07 6 6 -0.07 -0.01 0.04 0.02 -0.01 -0.01 -0.04 -0.00 -0.03 7 6 -0.07 -0.04 -0.18 0.01 -0.00 -0.02 -0.05 -0.12 0.09 8 1 -0.12 -0.06 -0.31 0.02 0.01 -0.06 -0.11 -0.16 0.31 9 1 -0.08 -0.01 0.10 0.02 -0.00 -0.05 -0.14 0.06 0.03 10 1 -0.08 -0.01 0.38 0.03 0.00 0.04 0.08 0.20 -0.11 11 7 0.08 -0.20 0.02 -0.05 0.02 -0.03 -0.17 0.08 -0.01 12 1 0.30 -0.32 0.33 0.43 -0.16 0.63 0.01 0.43 0.28 13 1 0.30 -0.04 -0.10 0.12 0.02 -0.60 -0.40 -0.13 0.04 14 9 -0.17 0.03 0.05 0.01 -0.00 -0.02 -0.11 -0.12 0.10 15 9 0.07 0.13 0.10 -0.01 -0.01 -0.00 -0.04 0.18 0.10 16 9 0.26 0.09 -0.04 -0.03 0.01 0.01 0.04 0.05 -0.12 10 11 12 A A A Frequencies -- 463.4018 527.4671 545.9669 Red. masses -- 5.2619 3.6119 7.3475 Frc consts -- 0.6657 0.5921 1.2904 IR Inten -- 13.6083 19.4360 1.7276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.06 0.00 -0.01 -0.06 -0.03 -0.09 -0.00 2 6 -0.03 0.09 -0.24 -0.00 -0.00 0.02 -0.11 0.09 -0.01 3 6 -0.12 0.06 -0.11 0.01 -0.00 0.28 0.02 0.22 -0.03 4 6 -0.15 0.03 0.21 0.01 -0.01 -0.04 0.00 -0.16 0.01 5 6 -0.05 -0.04 -0.09 -0.00 -0.00 -0.10 -0.09 -0.21 0.01 6 6 0.04 0.00 -0.02 -0.01 -0.01 0.20 -0.17 -0.22 -0.04 7 6 0.04 0.07 0.09 -0.01 0.00 -0.16 -0.15 0.09 0.03 8 1 0.09 0.10 0.38 -0.01 0.01 -0.44 0.00 0.17 0.09 9 1 0.11 -0.04 0.09 -0.01 -0.01 0.24 -0.04 -0.30 -0.04 10 1 -0.05 -0.14 -0.17 -0.01 0.01 -0.47 -0.09 -0.09 0.09 11 7 0.08 -0.09 -0.00 0.02 0.04 -0.04 0.24 0.27 0.03 12 1 0.29 -0.28 0.29 -0.15 -0.20 -0.31 0.19 0.06 -0.07 13 1 0.41 0.19 -0.02 -0.06 -0.12 -0.38 0.39 0.38 -0.11 14 9 0.06 0.04 0.20 0.00 -0.04 0.12 0.11 -0.13 -0.03 15 9 -0.05 0.08 -0.09 0.02 0.12 -0.02 0.00 0.02 0.18 16 9 0.07 -0.20 -0.00 -0.02 -0.08 -0.08 0.02 0.09 -0.16 13 14 15 A A A Frequencies -- 569.0250 589.0116 647.6590 Red. masses -- 9.7372 6.3315 8.6312 Frc consts -- 1.8576 1.2942 2.1331 IR Inten -- 5.9245 2.0787 13.3931 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.15 -0.02 0.01 -0.01 -0.11 0.19 -0.02 0.01 2 6 -0.02 -0.03 0.03 0.01 -0.00 0.25 0.26 0.11 -0.03 3 6 0.20 -0.00 -0.01 -0.03 -0.01 0.00 0.11 -0.11 -0.00 4 6 0.24 -0.22 -0.02 -0.03 0.02 -0.20 0.09 -0.30 0.00 5 6 -0.04 -0.08 0.03 -0.00 0.00 0.21 -0.30 -0.06 -0.01 6 6 -0.25 -0.18 -0.04 0.03 0.04 -0.21 -0.03 0.16 0.00 7 6 -0.21 -0.06 0.04 0.03 0.01 0.19 -0.01 0.37 0.01 8 1 -0.21 -0.07 0.04 0.02 0.01 0.05 -0.15 0.29 0.06 9 1 -0.26 -0.18 -0.09 0.04 0.05 -0.60 0.35 -0.07 0.03 10 1 -0.05 0.23 0.11 0.00 -0.04 0.47 -0.30 0.05 0.03 11 7 0.05 0.17 0.02 0.00 -0.03 0.03 0.01 -0.11 0.00 12 1 0.10 0.27 0.09 -0.06 -0.02 -0.06 0.03 -0.12 0.04 13 1 -0.11 -0.03 -0.22 -0.01 -0.03 0.08 -0.01 -0.15 -0.08 14 9 -0.12 0.30 0.09 0.02 -0.08 0.14 -0.05 -0.20 -0.03 15 9 0.11 -0.01 -0.27 0.10 0.19 -0.08 -0.09 0.10 -0.11 16 9 0.04 -0.17 0.17 -0.13 -0.12 -0.17 -0.07 0.09 0.15 16 17 18 A A A Frequencies -- 704.0180 732.3321 746.8294 Red. masses -- 1.6719 10.9302 1.3761 Frc consts -- 0.4882 3.4538 0.4522 IR Inten -- 109.3693 0.7738 85.9732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.17 0.03 -0.03 -0.01 -0.01 0.01 2 6 -0.00 0.02 0.13 0.03 0.10 -0.05 -0.00 0.01 0.10 3 6 0.02 0.03 -0.08 0.11 -0.10 0.05 0.01 0.01 0.02 4 6 0.01 -0.01 0.05 0.21 -0.22 -0.03 0.01 -0.01 0.02 5 6 0.01 -0.01 -0.05 -0.05 0.00 0.03 0.01 0.00 -0.06 6 6 -0.01 -0.03 0.10 0.05 0.13 -0.01 -0.00 -0.01 -0.06 7 6 -0.02 0.03 -0.03 0.02 0.29 0.04 -0.01 0.02 -0.10 8 1 0.01 0.06 -0.40 0.04 0.31 -0.01 0.01 0.01 0.48 9 1 0.01 -0.03 -0.21 0.28 -0.01 -0.13 0.01 -0.03 0.76 10 1 0.00 0.03 -0.24 -0.05 0.14 -0.03 0.02 0.01 0.32 11 7 -0.03 -0.05 -0.09 -0.06 -0.16 -0.01 -0.02 -0.02 -0.03 12 1 0.22 0.25 0.34 -0.04 -0.06 0.04 0.05 0.05 0.09 13 1 0.09 0.23 0.62 -0.19 -0.28 -0.02 0.02 0.06 0.19 14 9 0.01 -0.00 0.01 0.00 0.32 0.05 0.00 0.00 0.00 15 9 0.02 0.01 -0.01 -0.05 -0.22 0.30 0.02 0.01 -0.01 16 9 -0.02 -0.01 -0.01 -0.03 -0.14 -0.32 -0.02 -0.01 -0.02 19 20 21 A A A Frequencies -- 785.4733 851.3657 892.9840 Red. masses -- 3.9108 3.7557 1.3394 Frc consts -- 1.4216 1.6039 0.6293 IR Inten -- 72.0337 12.3264 1.6495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.02 0.01 0.02 -0.00 -0.00 0.02 2 6 -0.02 0.05 -0.21 -0.10 0.12 0.03 -0.00 0.00 0.04 3 6 0.02 0.06 0.31 -0.05 0.03 -0.09 -0.00 -0.00 -0.04 4 6 0.02 0.02 -0.16 0.12 0.04 0.03 0.00 0.00 -0.01 5 6 0.08 -0.00 0.11 0.25 0.01 -0.04 0.01 -0.00 0.09 6 6 -0.04 -0.08 -0.09 -0.08 -0.15 0.02 -0.00 -0.00 0.05 7 6 -0.05 0.04 0.07 -0.11 0.18 0.01 -0.00 0.01 -0.13 8 1 0.04 0.08 0.26 0.13 0.32 -0.11 0.01 -0.01 0.76 9 1 -0.05 -0.07 -0.10 -0.13 -0.11 -0.04 -0.01 0.01 -0.36 10 1 0.07 0.07 -0.11 0.25 0.20 0.11 -0.00 0.01 -0.51 11 7 -0.06 -0.09 -0.14 -0.08 -0.16 0.08 0.00 -0.00 0.01 12 1 0.17 0.07 0.25 -0.28 -0.38 -0.24 -0.01 0.00 -0.01 13 1 0.08 0.23 0.69 -0.13 -0.29 -0.33 -0.01 -0.03 -0.04 14 9 0.01 -0.02 -0.01 0.04 -0.07 -0.01 0.00 -0.00 -0.00 15 9 -0.02 -0.00 -0.01 0.02 0.03 -0.03 0.01 0.00 -0.01 16 9 0.04 0.03 0.06 0.01 0.02 0.03 -0.00 -0.00 -0.01 22 23 24 A A A Frequencies -- 939.4450 988.4103 1018.6317 Red. masses -- 1.3621 5.1382 9.6917 Frc consts -- 0.7083 2.9576 5.9250 IR Inten -- 5.3900 97.1905 201.1019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.19 0.05 -0.15 -0.04 -0.35 0.67 2 6 -0.00 -0.00 -0.02 0.20 0.00 0.03 0.10 -0.04 -0.13 3 6 -0.00 0.01 0.05 0.12 -0.07 0.00 0.09 0.01 -0.00 4 6 0.00 -0.01 -0.00 -0.16 0.31 0.01 -0.08 0.14 0.01 5 6 -0.01 0.01 -0.13 -0.07 0.01 -0.02 -0.05 -0.01 0.02 6 6 0.01 0.01 0.11 -0.09 -0.29 0.00 0.02 -0.10 -0.01 7 6 0.00 -0.01 -0.04 -0.01 0.08 -0.01 -0.01 0.08 0.04 8 1 -0.00 -0.02 0.30 0.14 0.15 0.07 -0.03 0.07 -0.18 9 1 -0.00 0.03 -0.57 0.21 -0.47 -0.07 0.31 -0.28 0.05 10 1 0.01 -0.01 0.74 -0.08 0.11 0.15 -0.05 -0.03 -0.13 11 7 -0.00 0.00 -0.01 0.03 -0.03 -0.00 -0.01 0.01 0.00 12 1 0.01 -0.03 0.01 0.04 0.30 0.05 -0.02 -0.03 -0.02 13 1 0.02 0.04 0.04 -0.26 -0.31 -0.12 -0.13 -0.10 0.00 14 9 0.00 0.00 -0.00 -0.05 0.04 0.02 -0.03 0.11 -0.05 15 9 0.00 0.00 -0.01 -0.06 -0.05 0.07 0.07 0.10 -0.15 16 9 -0.00 -0.00 -0.01 -0.04 -0.02 -0.01 -0.05 -0.02 -0.16 25 26 27 A A A Frequencies -- 1048.4087 1055.2919 1096.5085 Red. masses -- 4.2343 4.0181 2.2291 Frc consts -- 2.7422 2.6364 1.5791 IR Inten -- 128.9798 190.4828 25.1495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.30 0.16 0.26 0.24 0.17 -0.05 0.15 0.06 2 6 -0.12 0.09 -0.03 0.16 0.01 -0.03 -0.06 -0.01 -0.02 3 6 0.05 -0.00 0.01 -0.11 -0.01 0.01 0.07 -0.08 0.02 4 6 0.09 0.00 -0.00 -0.00 -0.05 -0.00 -0.10 0.02 0.00 5 6 -0.20 0.11 0.01 0.13 -0.02 0.00 0.09 -0.09 -0.01 6 6 0.00 -0.10 -0.01 -0.11 0.01 0.00 0.05 0.08 0.00 7 6 0.13 -0.12 0.00 -0.01 -0.03 0.00 -0.12 0.07 0.00 8 1 0.55 0.13 -0.03 -0.20 -0.15 -0.03 -0.29 -0.01 -0.00 9 1 0.15 -0.20 0.01 -0.52 0.25 0.02 0.03 0.09 -0.01 10 1 -0.21 0.46 -0.00 0.12 -0.01 -0.04 0.10 -0.51 0.02 11 7 0.00 -0.04 -0.01 -0.04 0.03 -0.01 0.08 -0.00 -0.02 12 1 0.06 0.13 0.09 -0.00 -0.25 0.02 0.16 0.50 0.15 13 1 -0.14 -0.18 -0.04 0.33 0.38 0.08 -0.31 -0.35 -0.07 14 9 0.06 -0.13 -0.02 -0.02 -0.02 -0.01 0.03 -0.05 -0.01 15 9 0.01 -0.01 -0.02 -0.05 -0.04 0.03 0.01 -0.01 -0.01 16 9 -0.01 -0.03 -0.04 -0.08 -0.06 -0.11 0.00 -0.01 -0.01 28 29 30 A A A Frequencies -- 1165.2541 1217.3660 1267.3143 Red. masses -- 1.2138 3.3880 3.2740 Frc consts -- 0.9711 2.9583 3.0981 IR Inten -- 20.8197 77.8217 248.1719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.00 -0.05 0.02 -0.01 0.30 -0.10 0.01 2 6 0.01 -0.04 0.00 0.10 0.19 0.01 -0.21 0.12 -0.01 3 6 -0.03 0.00 -0.01 0.23 0.25 -0.03 -0.06 0.08 0.01 4 6 0.03 0.02 -0.00 -0.07 -0.02 0.00 -0.01 -0.09 0.00 5 6 0.01 0.01 0.00 -0.05 -0.01 0.00 0.02 0.04 -0.00 6 6 0.05 -0.01 -0.00 0.04 -0.02 -0.00 0.06 0.02 -0.00 7 6 -0.07 0.01 0.00 -0.04 -0.14 -0.00 -0.01 -0.08 -0.00 8 1 -0.49 -0.24 -0.00 -0.49 -0.41 0.00 -0.25 -0.22 -0.00 9 1 0.65 -0.36 -0.01 -0.23 0.14 0.00 0.27 -0.10 -0.00 10 1 0.01 0.18 -0.01 -0.04 -0.32 -0.00 0.01 0.43 0.01 11 7 -0.03 0.02 0.01 -0.06 -0.12 0.03 0.06 -0.06 -0.02 12 1 -0.05 -0.18 -0.05 -0.16 -0.36 -0.12 0.11 0.38 0.12 13 1 0.15 0.19 0.03 -0.09 -0.15 -0.04 -0.31 -0.39 -0.06 14 9 0.01 -0.02 -0.00 0.01 -0.01 -0.00 -0.03 0.04 0.00 15 9 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.00 0.01 16 9 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.03 0.00 -0.02 31 32 33 A A A Frequencies -- 1283.2108 1340.2400 1407.6379 Red. masses -- 2.4140 2.9721 2.7808 Frc consts -- 2.3420 3.1454 3.2464 IR Inten -- 92.7841 90.9269 87.7298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 -0.00 -0.08 -0.00 0.00 0.02 0.06 0.00 2 6 0.14 0.08 0.00 0.08 -0.02 -0.00 -0.02 -0.21 -0.00 3 6 -0.04 -0.07 0.00 -0.17 0.11 0.01 0.13 0.17 -0.01 4 6 -0.18 -0.13 -0.00 0.15 0.11 0.00 -0.13 -0.01 0.00 5 6 0.09 0.09 0.00 -0.04 -0.18 -0.01 0.05 -0.17 -0.01 6 6 0.03 -0.06 -0.00 -0.12 0.02 0.00 -0.03 0.13 0.00 7 6 0.00 0.00 -0.00 0.18 0.04 0.00 -0.01 0.02 0.00 8 1 -0.20 -0.13 0.00 -0.52 -0.38 -0.01 0.37 0.25 0.00 9 1 -0.21 0.09 0.00 -0.15 0.03 0.01 0.16 0.04 -0.00 10 1 0.07 0.83 0.01 -0.04 0.20 0.01 0.04 0.77 0.02 11 7 0.06 0.03 -0.00 0.04 -0.05 -0.01 -0.03 -0.04 0.01 12 1 0.06 0.22 0.01 0.09 0.34 0.11 -0.05 -0.14 -0.03 13 1 -0.07 -0.09 -0.03 -0.28 -0.34 -0.07 -0.05 -0.05 -0.01 14 9 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 15 9 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 16 9 0.01 0.00 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 34 35 36 A A A Frequencies -- 1460.1635 1532.6374 1595.5560 Red. masses -- 2.3003 5.0524 4.3767 Frc consts -- 2.8896 6.9924 6.5649 IR Inten -- 14.7906 24.3854 55.3910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 -0.06 -0.00 0.01 0.01 -0.00 2 6 0.14 -0.04 -0.00 0.01 0.32 0.01 -0.17 -0.07 -0.00 3 6 -0.11 0.14 0.01 0.08 -0.22 0.00 0.16 -0.04 -0.01 4 6 -0.02 -0.11 -0.00 -0.01 0.10 0.00 -0.14 -0.10 0.00 5 6 0.07 0.13 0.00 0.09 -0.21 -0.01 0.09 0.14 0.00 6 6 -0.13 0.05 0.00 -0.25 0.21 0.01 -0.25 -0.02 0.00 7 6 -0.04 -0.08 -0.00 0.03 -0.19 -0.01 0.33 0.13 0.00 8 1 0.40 0.16 0.00 0.30 -0.05 -0.00 -0.45 -0.33 -0.01 9 1 0.49 -0.32 -0.01 0.56 -0.27 -0.01 0.10 -0.25 -0.01 10 1 0.08 -0.46 -0.02 0.10 0.18 0.01 0.09 -0.32 -0.01 11 7 0.04 -0.04 -0.00 -0.02 0.02 0.00 -0.01 0.05 -0.01 12 1 0.04 0.20 0.03 -0.04 0.03 -0.03 0.04 -0.40 0.03 13 1 -0.18 -0.24 -0.05 0.23 0.22 -0.01 -0.12 -0.01 0.16 14 9 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 15 9 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 16 9 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1612.7194 3026.7343 3100.9798 Red. masses -- 1.1743 1.0840 1.0889 Frc consts -- 1.7995 5.8508 6.1692 IR Inten -- 75.6312 96.4850 119.2419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.03 0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.02 -0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 6 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.04 -0.07 -0.00 7 6 0.03 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 8 1 -0.06 -0.03 -0.00 -0.01 0.01 0.00 0.07 -0.12 -0.00 9 1 -0.01 -0.02 -0.00 -0.08 -0.13 -0.00 0.50 0.84 0.02 10 1 0.00 -0.04 0.01 0.98 0.02 -0.01 0.14 -0.00 -0.00 11 7 -0.04 -0.08 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.20 0.67 -0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.50 0.31 -0.35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 9 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 9 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 41 42 A A A Frequencies -- 3180.4962 3488.9897 3598.7895 Red. masses -- 1.0906 1.0480 1.0949 Frc consts -- 6.4998 7.5161 8.3547 IR Inten -- 23.5549 7.8932 9.4528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 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 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.04 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.50 0.85 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 0.07 0.12 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 7 0.00 -0.00 -0.00 0.00 -0.05 0.03 -0.07 0.02 0.02 12 1 -0.00 0.00 0.00 0.48 0.03 -0.31 0.67 0.05 -0.47 13 1 -0.00 -0.00 0.00 -0.53 0.60 -0.14 0.36 -0.42 0.12 14 9 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 9 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 9 and mass 18.99840 Atom 15 has atomic number 9 and mass 18.99840 Atom 16 has atomic number 9 and mass 18.99840 Molecular mass: 160.03741 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 945.451054 1921.899377 2546.223258 X 0.999513 0.031199 -0.000689 Y -0.031203 0.999481 -0.007971 Z 0.000440 0.007989 0.999968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09161 0.04507 0.03402 Rotational constants (GHZ): 1.90887 0.93904 0.70879 Zero-point vibrational energy 280386.9 (Joules/Mol) 67.01409 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.50 144.01 268.26 293.62 462.21 (Kelvin) 498.21 501.67 550.65 655.20 666.73 758.91 785.52 818.70 847.46 931.84 1012.92 1053.66 1074.52 1130.12 1224.93 1284.80 1351.65 1422.10 1465.58 1508.43 1518.33 1577.63 1676.54 1751.52 1823.38 1846.25 1928.31 2025.28 2100.85 2205.12 2295.65 2320.34 4354.80 4461.62 4576.02 5019.88 5177.86 Zero-point correction= 0.106794 (Hartree/Particle) Thermal correction to Energy= 0.115973 Thermal correction to Enthalpy= 0.116917 Thermal correction to Gibbs Free Energy= 0.072056 Sum of electronic and zero-point Energies= -624.119326 Sum of electronic and thermal Energies= -624.110147 Sum of electronic and thermal Enthalpies= -624.109203 Sum of electronic and thermal Free Energies= -624.154064 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.774 35.431 94.418 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.120 Rotational 0.889 2.981 29.916 Vibrational 70.997 29.470 23.382 Vibration 1 0.596 1.977 4.748 Vibration 2 0.604 1.949 3.452 Vibration 3 0.632 1.858 2.263 Vibration 4 0.640 1.834 2.096 Vibration 5 0.707 1.633 1.304 Vibration 6 0.724 1.583 1.183 Vibration 7 0.726 1.578 1.172 Vibration 8 0.752 1.507 1.028 Vibration 9 0.814 1.349 0.780 Vibration 10 0.821 1.331 0.756 Vibration 11 0.882 1.189 0.593 Vibration 12 0.901 1.149 0.553 Vibration 13 0.925 1.098 0.506 Vibration 14 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.718630D-33 -33.143495 -76.315717 Total V=0 0.950984D+16 15.978173 36.791104 Vib (Bot) 0.117284D-46 -46.930760 -108.062067 Vib (Bot) 1 0.399149D+01 0.601135 1.384165 Vib (Bot) 2 0.205032D+01 0.311821 0.717995 Vib (Bot) 3 0.107478D+01 0.031322 0.072121 Vib (Bot) 4 0.975523D+00 -0.010762 -0.024781 Vib (Bot) 5 0.584722D+00 -0.233050 -0.536618 Vib (Bot) 6 0.534100D+00 -0.272378 -0.627173 Vib (Bot) 7 0.529588D+00 -0.276062 -0.635656 Vib (Bot) 8 0.471517D+00 -0.326502 -0.751799 Vib (Bot) 9 0.374924D+00 -0.426057 -0.981032 Vib (Bot) 10 0.366007D+00 -0.436510 -1.005102 Vib (Bot) 11 0.303916D+00 -0.517246 -1.191004 Vib (Bot) 12 0.288551D+00 -0.539778 -1.242884 Vib (Bot) 13 0.270732D+00 -0.567460 -1.306626 Vib (Bot) 14 0.256369D+00 -0.591134 -1.361137 Vib (V=0) 0.155206D+03 2.190909 5.044753 Vib (V=0) 1 0.452269D+01 0.655397 1.509107 Vib (V=0) 2 0.261040D+01 0.416708 0.959505 Vib (V=0) 3 0.168540D+01 0.226702 0.522000 Vib (V=0) 4 0.159620D+01 0.203086 0.467623 Vib (V=0) 5 0.126935D+01 0.103582 0.238505 Vib (V=0) 6 0.123162D+01 0.090475 0.208327 Vib (V=0) 7 0.122833D+01 0.089315 0.205655 Vib (V=0) 8 0.118726D+01 0.074546 0.171650 Vib (V=0) 9 0.112495D+01 0.051135 0.117743 Vib (V=0) 10 0.111965D+01 0.049081 0.113013 Vib (V=0) 11 0.108512D+01 0.035478 0.081690 Vib (V=0) 12 0.107729D+01 0.032332 0.074447 Vib (V=0) 13 0.106859D+01 0.028812 0.066341 Vib (V=0) 14 0.106189D+01 0.026081 0.060054 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.795767D+08 7.900786 18.192232 Rotational 0.769979D+06 5.886479 13.554118 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085348 0.000025674 0.000117389 2 6 -0.000052637 0.000019753 -0.000071722 3 6 0.000180621 0.000052417 -0.000136448 4 6 0.000010357 -0.000021410 0.000079375 5 6 0.000024184 -0.000006755 -0.000029872 6 6 -0.000036284 -0.000010539 0.000022771 7 6 0.000043801 0.000008137 0.000016589 8 1 -0.000003794 -0.000008142 -0.000007268 9 1 0.000007653 0.000010998 -0.000009419 10 1 -0.000000953 -0.000004026 0.000014962 11 7 -0.000091499 -0.000068214 0.000033678 12 1 -0.000000771 -0.000002312 0.000042198 13 1 -0.000084631 0.000036608 0.000002630 14 9 0.000026039 0.000000044 0.000002381 15 9 0.000019172 0.000012265 -0.000039978 16 9 0.000044090 -0.000044497 -0.000037265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180621 RMS 0.000052006 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190838 RMS 0.000033959 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 --- 0.00339 0.00743 0.00994 0.01453 0.01752 Eigenvalues --- 0.01820 0.02540 0.02787 0.02854 0.03123 Eigenvalues --- 0.03655 0.10814 0.11478 0.12031 0.12324 Eigenvalues --- 0.12503 0.12934 0.15439 0.18533 0.18930 Eigenvalues --- 0.19566 0.20454 0.22096 0.23092 0.24159 Eigenvalues --- 0.27127 0.28303 0.29886 0.31559 0.32211 Eigenvalues --- 0.34188 0.35189 0.35684 0.37922 0.41170 Eigenvalues --- 0.42277 0.44290 0.44697 0.45232 0.47884 Eigenvalues --- 0.48986 0.49633 Angle between quadratic step and forces= 64.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062387 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80778 -0.00004 0.00000 -0.00027 -0.00027 2.80751 R2 2.57603 -0.00002 0.00000 -0.00017 -0.00017 2.57586 R3 2.60762 0.00004 0.00000 0.00024 0.00024 2.60786 R4 2.58190 0.00007 0.00000 0.00026 0.00026 2.58216 R5 2.67026 0.00002 0.00000 0.00007 0.00007 2.67033 R6 2.65619 -0.00001 0.00000 -0.00001 -0.00001 2.65619 R7 2.67197 0.00007 0.00000 0.00028 0.00028 2.67224 R8 2.67770 -0.00019 0.00000 -0.00046 -0.00046 2.67724 R9 2.63641 -0.00001 0.00000 -0.00007 -0.00007 2.63634 R10 2.66225 0.00001 0.00000 0.00007 0.00007 2.66233 R11 2.06638 0.00002 0.00000 0.00005 0.00005 2.06644 R12 2.61033 0.00001 0.00000 -0.00002 -0.00002 2.61031 R13 2.05692 -0.00001 0.00000 -0.00004 -0.00004 2.05688 R14 2.04551 0.00001 0.00000 0.00003 0.00003 2.04554 R15 1.91248 -0.00004 0.00000 -0.00001 -0.00001 1.91247 R16 1.91711 -0.00005 0.00000 -0.00004 -0.00004 1.91708 A1 1.98739 0.00001 0.00000 0.00013 0.00013 1.98752 A2 1.98486 0.00004 0.00000 0.00008 0.00008 1.98494 A3 1.99590 0.00000 0.00000 -0.00002 -0.00002 1.99589 A4 1.82548 -0.00002 0.00000 -0.00002 -0.00002 1.82546 A5 1.83315 0.00000 0.00000 0.00005 0.00005 1.83321 A6 1.81847 -0.00004 0.00000 -0.00027 -0.00027 1.81821 A7 2.12525 0.00000 0.00000 -0.00010 -0.00010 2.12515 A8 2.07225 0.00002 0.00000 0.00014 0.00014 2.07239 A9 2.08560 -0.00002 0.00000 -0.00005 -0.00005 2.08555 A10 2.14673 0.00000 0.00000 -0.00005 -0.00005 2.14668 A11 2.09989 0.00003 0.00000 0.00021 0.00021 2.10010 A12 2.03601 -0.00003 0.00000 -0.00018 -0.00018 2.03584 A13 1.99580 -0.00001 0.00000 -0.00002 -0.00002 1.99578 A14 2.17246 0.00001 0.00000 0.00006 0.00006 2.17251 A15 2.07752 -0.00000 0.00000 -0.00002 -0.00002 2.07750 A16 2.03316 -0.00000 0.00000 -0.00004 -0.00004 2.03312 A17 2.08257 -0.00001 0.00000 -0.00007 -0.00007 2.08251 A18 2.11145 0.00001 0.00000 0.00007 0.00007 2.11153 A19 2.08916 -0.00000 0.00000 -0.00001 -0.00001 2.08915 A20 2.08298 0.00003 0.00000 0.00012 0.00012 2.08310 A21 2.08995 -0.00002 0.00000 -0.00010 -0.00010 2.08985 A22 2.11025 -0.00001 0.00000 -0.00002 -0.00002 2.11024 A23 2.01722 -0.00000 0.00000 -0.00028 -0.00028 2.01694 A24 1.87532 -0.00011 0.00000 -0.00081 -0.00081 1.87451 A25 1.95997 0.00002 0.00000 -0.00036 -0.00036 1.95961 D1 -3.04332 -0.00001 0.00000 -0.00125 -0.00125 -3.04457 D2 0.11312 0.00000 0.00000 -0.00098 -0.00098 0.11214 D3 -0.95424 -0.00000 0.00000 -0.00111 -0.00111 -0.95535 D4 2.20220 0.00001 0.00000 -0.00084 -0.00084 2.20136 D5 1.13198 -0.00002 0.00000 -0.00141 -0.00141 1.13056 D6 -1.99477 -0.00001 0.00000 -0.00115 -0.00115 -1.99592 D7 -3.10618 0.00001 0.00000 0.00057 0.00057 -3.10561 D8 -0.00145 -0.00000 0.00000 0.00022 0.00022 -0.00122 D9 0.02046 0.00001 0.00000 0.00030 0.00030 0.02076 D10 3.12519 -0.00001 0.00000 -0.00004 -0.00004 3.12515 D11 3.11284 -0.00001 0.00000 -0.00039 -0.00039 3.11245 D12 -0.02789 -0.00000 0.00000 -0.00013 -0.00013 -0.02802 D13 -0.01425 -0.00000 0.00000 -0.00013 -0.00013 -0.01439 D14 3.12820 0.00000 0.00000 0.00013 0.00013 3.12834 D15 -0.00765 -0.00001 0.00000 -0.00022 -0.00022 -0.00787 D16 -3.11364 0.00001 0.00000 0.00010 0.00010 -3.11354 D17 0.72263 0.00003 0.00000 0.00015 0.00015 0.72278 D18 2.92620 -0.00004 0.00000 -0.00121 -0.00121 2.92498 D19 -2.45355 0.00002 0.00000 -0.00017 -0.00017 -2.45373 D20 -0.24999 -0.00005 0.00000 -0.00153 -0.00153 -0.25152 D21 -0.01129 0.00000 0.00000 -0.00001 -0.00001 -0.01130 D22 3.14143 0.00000 0.00000 -0.00009 -0.00009 3.14134 D23 0.01717 0.00000 0.00000 0.00016 0.00016 0.01734 D24 -3.12341 0.00000 0.00000 0.00030 0.00030 -3.12311 D25 -3.13529 0.00000 0.00000 0.00024 0.00024 -3.13505 D26 0.00731 0.00000 0.00000 0.00038 0.00038 0.00769 D27 -0.00347 -0.00000 0.00000 -0.00008 -0.00008 -0.00356 D28 3.13725 -0.00001 0.00000 -0.00036 -0.00036 3.13689 D29 3.13712 -0.00000 0.00000 -0.00022 -0.00022 3.13690 D30 -0.00534 -0.00001 0.00000 -0.00049 -0.00049 -0.00583 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002324 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-2.373230D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4857 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3631 -DE/DX = 0.0 ! ! R3 R(1,15) 1.38 -DE/DX = 0.0 ! ! R4 R(1,16) 1.3664 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.4131 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4056 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4141 -DE/DX = 0.0001 ! ! R8 R(3,11) 1.4167 -DE/DX = -0.0002 ! ! R9 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4088 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0935 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3813 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0885 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0825 -DE/DX = 0.0 ! ! R15 R(11,12) 1.012 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0145 -DE/DX = -0.0001 ! ! A1 A(2,1,14) 113.8765 -DE/DX = 0.0 ! ! A2 A(2,1,15) 113.7289 -DE/DX = 0.0 ! ! A3 A(2,1,16) 114.356 -DE/DX = 0.0 ! ! A4 A(14,1,15) 104.591 -DE/DX = 0.0 ! ! A5 A(14,1,16) 105.035 -DE/DX = 0.0 ! ! A6 A(15,1,16) 104.1755 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.7621 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.739 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.4933 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.996 -DE/DX = 0.0 ! ! A11 A(2,3,11) 120.327 -DE/DX = 0.0 ! ! A12 A(4,3,11) 116.6449 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.3499 -DE/DX = 0.0 ! ! A14 A(4,5,6) 124.4758 -DE/DX = 0.0 ! ! A15 A(4,5,10) 119.0322 -DE/DX = 0.0 ! ! A16 A(6,5,10) 116.4893 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3188 -DE/DX = 0.0 ! ! A18 A(5,6,9) 120.9815 -DE/DX = 0.0 ! ! A19 A(7,6,9) 119.6996 -DE/DX = 0.0 ! ! A20 A(2,7,6) 119.3526 -DE/DX = 0.0 ! ! A21 A(2,7,8) 119.7397 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.9076 -DE/DX = 0.0 ! ! A23 A(3,11,12) 115.562 -DE/DX = 0.0 ! ! A24 A(3,11,13) 107.4014 -DE/DX = -0.0001 ! ! A25 A(12,11,13) 112.2775 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -174.4408 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) 6.425 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -54.7373 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 126.1284 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 64.7764 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -114.3579 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.9384 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -0.0701 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 1.1895 -DE/DX = 0.0 ! ! D10 D(7,2,3,11) 179.0578 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.3301 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.6052 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.8242 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.2405 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.451 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -178.3924 -DE/DX = 0.0 ! ! D17 D(2,3,11,12) 41.4121 -DE/DX = 0.0 ! ! D18 D(2,3,11,13) 167.5892 -DE/DX = 0.0 ! ! D19 D(4,3,11,12) -140.5882 -DE/DX = 0.0 ! ! D20 D(4,3,11,13) -14.411 -DE/DX = -0.0001 ! ! D21 D(3,4,5,6) -0.6476 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 179.9856 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.9934 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -178.9409 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.6253 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.4404 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.2038 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.7307 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) 179.7313 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) -0.3342 -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 0.241395D+01 0.613564D+01 0.204663D+02 x -0.114170D+01 -0.290191D+01 -0.967974D+01 y 0.422707D+00 0.107441D+01 0.358386D+01 z -0.208446D+01 -0.529817D+01 -0.176728D+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 0.118829D+03 0.176086D+02 0.195922D+02 aniso 0.637329D+02 0.944425D+01 0.105081D+02 xx 0.144205D+03 0.213689D+02 0.237761D+02 yx -0.157915D+01 -0.234006D+00 -0.260367D+00 yy 0.768251D+02 0.113843D+02 0.126667D+02 zx -0.297950D+01 -0.441517D+00 -0.491254D+00 zy -0.486788D+00 -0.721345D-01 -0.802605D-01 zz 0.135456D+03 0.200725D+02 0.223337D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.08986347 0.09127622 -0.04871012 6 -1.32947064 -0.45413305 -2.50828927 6 0.07598636 -0.71425781 -4.76379775 6 -1.05831969 -1.15476530 -7.14260203 6 -3.68806944 -1.33026195 -7.07716490 6 -5.15751633 -1.12398711 -4.86678567 6 -3.97487851 -0.68153412 -2.58218124 1 -5.05712975 -0.50704997 -0.85522051 1 -7.20487321 -1.30981832 -4.93539229 1 -4.71465811 -1.66925072 -8.83817121 7 2.74083084 -0.45394407 -4.73339972 1 3.63363250 -1.27296905 -3.25364309 1 3.39927463 -1.08458406 -6.41983743 9 -1.70051966 0.05364995 1.96133396 9 1.78566723 -1.60762061 0.58042182 9 1.07492391 2.39247095 0.06953245 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.241395D+01 0.613564D+01 0.204663D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.241395D+01 0.613564D+01 0.204663D+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 0.118829D+03 0.176086D+02 0.195922D+02 aniso 0.637329D+02 0.944425D+01 0.105081D+02 xx 0.144492D+03 0.214114D+02 0.238234D+02 yx 0.376439D+01 0.557824D+00 0.620663D+00 yy 0.784039D+02 0.116183D+02 0.129271D+02 zx -0.265107D+01 -0.392848D+00 -0.437103D+00 zy 0.879991D+01 0.130401D+01 0.145091D+01 zz 0.133590D+03 0.197960D+02 0.220260D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\C7H5F3N1(1-)\BESSELMAN \25-Sep-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C7H5NF3(-1) ortho benzyne + NH2 anion\\-1,1\C,-0. 0318009648,-0.0541336354,0.0362909662\C,0.0193785685,-0.0273334253,1.5 209804159\C,1.2444637689,-0.0678976324,2.223978372\C,1.3219939666,-0.0 857341578,3.6356824735\C,0.0851851732,-0.0501770604,4.2802164816\C,-1. 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EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 48 minutes 42.2 seconds. Elapsed time: 0 days 0 hours 48 minutes 52.5 seconds. File lengths (MBytes): RWF= 168 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 09:33:56 2024.