Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/164747/Gau-486991.inp" -scrdir="/scratch/webmo-1704971/164747/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 486992. 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; ----------------------------------- C7H6NF3 meta-trifluoromethylaniline ----------------------------------- Symbolic Z-matrix: Charge = 0 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 N 6 B8 7 A7 2 D6 0 H 9 B9 6 A8 7 D7 0 H 9 B10 6 A9 7 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 4 A12 5 D11 0 F 1 B14 2 A13 3 D12 0 F 1 B15 2 A14 3 D13 0 F 1 B16 2 A15 3 D14 0 Variables: B1 1.51018 B2 1.34492 B3 1.34144 B4 1.34094 B5 1.34329 B6 1.34547 B7 1.10279 B8 1.37797 B9 1.01951 B10 1.01946 B11 1.10379 B12 1.10401 B13 1.10296 B14 1.39237 B15 1.392 B16 1.39198 A1 120.88834 A2 120.86262 A3 120.01254 A4 120.38416 A5 118.00273 A6 119.47806 A7 120.77602 A8 114.71912 A9 114.63062 A10 120.04276 A11 120.04154 A12 118.8059 A13 109.20838 A14 112.75329 A15 112.72518 D1 -177.51358 D2 1.29464 D3 0.48144 D4 -2.74363 D5 -177.85763 D6 179.17924 D7 -24.33767 D8 -155.98107 D9 -179.97626 D10 -179.15963 D11 -179.26266 D12 -93.10801 D13 147.95068 D14 25.85899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 estimate D2E/DX2 ! ! R2 R(1,15) 1.3924 estimate D2E/DX2 ! ! R3 R(1,16) 1.392 estimate D2E/DX2 ! ! R4 R(1,17) 1.392 estimate D2E/DX2 ! ! R5 R(2,3) 1.3449 estimate D2E/DX2 ! ! R6 R(2,7) 1.3455 estimate D2E/DX2 ! ! R7 R(3,4) 1.3414 estimate D2E/DX2 ! ! R8 R(3,14) 1.103 estimate D2E/DX2 ! ! R9 R(4,5) 1.3409 estimate D2E/DX2 ! ! R10 R(4,13) 1.104 estimate D2E/DX2 ! ! R11 R(5,6) 1.3433 estimate D2E/DX2 ! ! R12 R(5,12) 1.1038 estimate D2E/DX2 ! ! R13 R(6,7) 1.3442 estimate D2E/DX2 ! ! R14 R(6,9) 1.378 estimate D2E/DX2 ! ! R15 R(7,8) 1.1028 estimate D2E/DX2 ! ! R16 R(9,10) 1.0195 estimate D2E/DX2 ! ! R17 R(9,11) 1.0195 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.2084 estimate D2E/DX2 ! ! A2 A(2,1,16) 112.7533 estimate D2E/DX2 ! ! A3 A(2,1,17) 112.7252 estimate D2E/DX2 ! ! A4 A(15,1,16) 107.1074 estimate D2E/DX2 ! ! A5 A(15,1,17) 107.142 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.607 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8883 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.8981 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.0027 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.8626 estimate D2E/DX2 ! ! A11 A(2,3,14) 120.3291 estimate D2E/DX2 ! ! A12 A(4,3,14) 118.8059 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0125 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.0415 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.9444 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.3842 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.569 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0428 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.6222 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.6018 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.776 estimate D2E/DX2 ! ! A22 A(2,7,6) 122.0591 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.4781 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.4618 estimate D2E/DX2 ! ! A25 A(6,9,10) 114.7191 estimate D2E/DX2 ! ! A26 A(6,9,11) 114.6306 estimate D2E/DX2 ! ! A27 A(10,9,11) 111.9875 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -93.108 estimate D2E/DX2 ! ! D2 D(15,1,2,7) 92.2739 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 147.9507 estimate D2E/DX2 ! ! D4 D(16,1,2,7) -26.6674 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 25.859 estimate D2E/DX2 ! ! D6 D(17,1,2,7) -148.7591 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -177.5136 estimate D2E/DX2 ! ! D8 D(1,2,3,14) 3.0522 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -2.7436 estimate D2E/DX2 ! ! D10 D(7,2,3,14) 177.8221 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 177.2999 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -3.0882 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 2.5305 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -177.8576 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 1.2946 estimate D2E/DX2 ! ! D16 D(2,3,4,13) -179.1596 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -179.2627 estimate D2E/DX2 ! ! D18 D(14,3,4,13) 0.2831 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.4814 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 179.7494 estimate D2E/DX2 ! ! D21 D(13,4,5,6) -179.0647 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.2032 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.7118 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 179.2807 estimate D2E/DX2 ! ! D25 D(12,5,6,7) -179.9763 estimate D2E/DX2 ! ! D26 D(12,5,6,9) 0.0163 estimate D2E/DX2 ! ! D27 D(5,6,7,2) -0.8282 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 179.5561 estimate D2E/DX2 ! ! D29 D(9,6,7,2) 179.1792 estimate D2E/DX2 ! ! D30 D(9,6,7,8) -0.4365 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 155.67 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 24.0266 estimate D2E/DX2 ! ! D33 D(7,6,9,10) -24.3377 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -155.9811 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= 88 maximum allowed number of steps= 102. 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 1.510180 3 6 0 1.154165 0.000000 2.200615 4 6 0 1.154119 -0.049955 3.541129 5 6 0 -0.005878 -0.126976 4.209411 6 6 0 -1.172166 -0.164335 3.543981 7 6 0 -1.149436 -0.108288 2.201097 8 1 0 -2.107988 -0.146643 1.657182 9 7 0 -2.366025 -0.258335 4.225651 10 1 0 -3.175270 0.100002 3.719579 11 1 0 -2.334899 0.082306 5.186013 12 1 0 0.002804 -0.171890 5.312255 13 1 0 2.109148 -0.035267 4.094790 14 1 0 2.120166 0.050690 1.670713 15 9 0 -0.071289 1.312917 -0.458095 16 9 0 -1.088031 -0.681180 -0.538376 17 9 0 1.155363 -0.559992 -0.537739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510180 0.000000 3 C 2.484915 1.344915 0.000000 4 C 3.724793 2.336502 1.341445 0.000000 5 C 4.211329 2.702221 2.323162 1.340943 0.000000 6 C 3.736412 2.353152 2.691366 2.329097 1.343286 7 C 2.485509 1.345472 2.306145 2.665606 2.311146 8 H 2.685399 2.118189 3.310357 3.768282 3.306527 9 N 4.849839 3.610899 4.069305 3.592131 2.363855 10 H 4.891585 3.869597 4.589255 4.335660 3.215043 11 H 5.687992 4.355487 4.592705 3.859583 2.534144 12 H 5.315036 3.805959 3.322271 2.115959 1.103793 13 H 4.606198 3.336159 2.121589 1.104009 2.120115 14 H 2.699806 2.126839 1.102961 2.107566 3.316114 15 F 1.392367 2.367054 3.208462 4.399187 4.884996 16 F 1.392001 2.417519 3.604652 4.697664 4.900987 17 F 1.391983 2.417111 2.795027 4.110633 4.906262 6 7 8 9 10 6 C 0.000000 7 C 1.344245 0.000000 8 H 2.106202 1.102786 0.000000 9 N 1.377973 2.366732 2.583813 0.000000 10 H 2.028087 2.540310 2.335253 1.019506 0.000000 11 H 2.027079 3.217354 3.543523 1.019461 1.690256 12 H 2.123065 3.318284 4.220857 2.607591 3.565206 13 H 3.329725 3.769586 4.872225 4.482640 5.299449 14 H 3.794050 3.316154 4.232777 5.171954 5.678197 15 F 4.405771 3.202113 3.279155 5.447213 5.344046 16 F 4.115804 2.799408 2.479217 4.950557 4.805933 17 F 4.715333 3.607957 3.954490 5.931361 6.108578 11 12 13 14 15 11 H 0.000000 12 H 2.354868 0.000000 13 H 4.577570 2.436714 0.000000 14 H 5.675027 4.218245 2.425626 0.000000 15 F 6.204376 5.958782 5.225005 3.305679 0.000000 16 F 5.908148 5.973205 5.666162 3.963361 2.239784 17 F 6.734672 5.975069 4.758715 2.486169 2.240270 16 17 16 F 0.000000 17 F 2.246665 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.724173 -0.178018 -0.007896 2 6 0 -0.259904 0.189099 0.034368 3 6 0 0.130096 1.476068 0.014177 4 6 0 1.431639 1.800577 0.001788 5 6 0 2.363191 0.836215 -0.016742 6 6 0 2.001696 -0.457416 -0.032758 7 6 0 0.692147 -0.760345 -0.015126 8 1 0 0.398210 -1.823034 -0.035850 9 7 0 2.955030 -1.451806 -0.066717 10 1 0 2.647570 -2.350041 0.304812 11 1 0 3.866581 -1.179166 0.299402 12 1 0 3.431998 1.111543 -0.031045 13 1 0 1.736717 2.861594 -0.000740 14 1 0 -0.619380 2.285266 0.016916 15 9 0 -2.197636 -0.323818 1.293357 16 9 0 -1.958595 -1.381892 -0.666228 17 9 0 -2.505441 0.796754 -0.621945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1380107 0.7523049 0.6220133 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 623.9713368354 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 1.40D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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) = -624.831734251 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0027 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.71489 -24.71416 -24.70895 -14.33481 -10.43722 Alpha occ. eigenvalues -- -10.21816 -10.20120 -10.18081 -10.18055 -10.17690 Alpha occ. eigenvalues -- -10.17526 -1.29352 -1.22000 -1.21620 -0.95216 Alpha occ. eigenvalues -- -0.88934 -0.80269 -0.76279 -0.71495 -0.64431 Alpha occ. eigenvalues -- -0.63291 -0.58724 -0.58475 -0.58112 -0.53508 Alpha occ. eigenvalues -- -0.51339 -0.49225 -0.47002 -0.46791 -0.46124 Alpha occ. eigenvalues -- -0.44729 -0.43883 -0.42900 -0.41939 -0.41599 Alpha occ. eigenvalues -- -0.41572 -0.37837 -0.36634 -0.34235 -0.28583 Alpha occ. eigenvalues -- -0.23401 Alpha virt. eigenvalues -- -0.03615 -0.01462 -0.00597 0.00784 0.01686 Alpha virt. eigenvalues -- 0.03764 0.03962 0.04658 0.04991 0.06685 Alpha virt. eigenvalues -- 0.06983 0.07280 0.08085 0.10204 0.10493 Alpha virt. eigenvalues -- 0.11159 0.11397 0.11815 0.12241 0.13040 Alpha virt. eigenvalues -- 0.13161 0.13857 0.14087 0.14956 0.15381 Alpha virt. eigenvalues -- 0.15688 0.16791 0.17578 0.18651 0.18831 Alpha virt. eigenvalues -- 0.19379 0.19663 0.20174 0.20696 0.21138 Alpha virt. eigenvalues -- 0.22082 0.22469 0.23098 0.23622 0.24770 Alpha virt. eigenvalues -- 0.25285 0.26210 0.26683 0.27436 0.27853 Alpha virt. eigenvalues -- 0.28380 0.29062 0.31759 0.32690 0.33277 Alpha virt. eigenvalues -- 0.34638 0.35223 0.36154 0.37385 0.38285 Alpha virt. eigenvalues -- 0.39261 0.40578 0.40976 0.42864 0.43869 Alpha virt. eigenvalues -- 0.44517 0.45522 0.48333 0.49125 0.49738 Alpha virt. eigenvalues -- 0.51428 0.51925 0.52588 0.53213 0.54681 Alpha virt. eigenvalues -- 0.55074 0.56221 0.57852 0.58802 0.60925 Alpha virt. eigenvalues -- 0.61312 0.62838 0.63235 0.64175 0.65108 Alpha virt. eigenvalues -- 0.66088 0.66566 0.69134 0.69484 0.69905 Alpha virt. eigenvalues -- 0.71124 0.72286 0.73941 0.75081 0.76266 Alpha virt. eigenvalues -- 0.77045 0.78773 0.79485 0.81195 0.82884 Alpha virt. eigenvalues -- 0.83399 0.84434 0.84943 0.85943 0.86767 Alpha virt. eigenvalues -- 0.87267 0.88174 0.89883 0.92299 0.99080 Alpha virt. eigenvalues -- 0.99637 1.03324 1.03925 1.06394 1.10052 Alpha virt. eigenvalues -- 1.13372 1.14817 1.16321 1.17615 1.19294 Alpha virt. eigenvalues -- 1.20569 1.23428 1.26828 1.29197 1.30571 Alpha virt. eigenvalues -- 1.32686 1.33825 1.34787 1.35678 1.36171 Alpha virt. eigenvalues -- 1.38085 1.38483 1.39631 1.42574 1.43133 Alpha virt. eigenvalues -- 1.43612 1.44390 1.44944 1.45992 1.47661 Alpha virt. eigenvalues -- 1.49281 1.49782 1.50586 1.51955 1.53212 Alpha virt. eigenvalues -- 1.54959 1.59927 1.62082 1.66206 1.67564 Alpha virt. eigenvalues -- 1.70413 1.71552 1.72884 1.76884 1.80755 Alpha virt. eigenvalues -- 1.87115 1.88266 1.89763 1.92187 1.93366 Alpha virt. eigenvalues -- 1.94015 1.94672 1.98994 2.00576 2.04110 Alpha virt. eigenvalues -- 2.05093 2.07673 2.09633 2.11017 2.12757 Alpha virt. eigenvalues -- 2.14736 2.16947 2.21357 2.24712 2.27307 Alpha virt. eigenvalues -- 2.27456 2.35227 2.36884 2.46294 2.50475 Alpha virt. eigenvalues -- 2.51727 2.53871 2.54780 2.56359 2.58794 Alpha virt. eigenvalues -- 2.60705 2.64736 2.67454 2.71593 2.72602 Alpha virt. eigenvalues -- 2.73491 2.75632 2.77756 2.78475 2.81028 Alpha virt. eigenvalues -- 2.85176 2.86874 2.87556 2.92350 2.93387 Alpha virt. eigenvalues -- 3.02536 3.05663 3.08230 3.10980 3.13286 Alpha virt. eigenvalues -- 3.14582 3.18976 3.19624 3.22450 3.23390 Alpha virt. eigenvalues -- 3.26071 3.27691 3.28581 3.33828 3.34587 Alpha virt. eigenvalues -- 3.38455 3.41915 3.43164 3.43867 3.45642 Alpha virt. eigenvalues -- 3.48027 3.50381 3.52219 3.53970 3.56125 Alpha virt. eigenvalues -- 3.57599 3.60627 3.63155 3.64692 3.68197 Alpha virt. eigenvalues -- 3.69740 3.71225 3.72568 3.75309 3.79658 Alpha virt. eigenvalues -- 3.81879 3.87488 3.88806 3.91893 3.94053 Alpha virt. eigenvalues -- 3.94789 3.99822 4.02475 4.05096 4.09486 Alpha virt. eigenvalues -- 4.12041 4.18228 4.21397 4.21876 4.44290 Alpha virt. eigenvalues -- 4.60505 4.70537 4.83609 4.88132 4.94190 Alpha virt. eigenvalues -- 4.99345 5.02685 5.08367 5.12262 5.34730 Alpha virt. eigenvalues -- 5.44716 5.50046 6.35266 6.35852 6.38029 Alpha virt. eigenvalues -- 6.41098 6.41735 6.42739 6.43973 6.66563 Alpha virt. eigenvalues -- 6.67807 9.02090 9.03254 9.04125 9.09994 Alpha virt. eigenvalues -- 9.13070 9.13397 9.15514 9.22955 9.25389 Alpha virt. eigenvalues -- 9.38370 9.56162 9.59899 9.62135 9.77730 Alpha virt. eigenvalues -- 9.77780 23.58521 23.81130 24.14403 24.18553 Alpha virt. eigenvalues -- 24.19592 24.21978 24.31397 35.71270 66.81974 Alpha virt. eigenvalues -- 66.83087 66.85930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341547 -1.624197 0.534949 -0.475372 0.466842 -0.712214 2 C -1.624197 18.375790 -1.779902 -0.678656 -2.791566 -1.553256 3 C 0.534949 -1.779902 21.167380 -0.331578 -0.527507 -2.483059 4 C -0.475372 -0.678656 -0.331578 8.889531 -0.184479 1.133638 5 C 0.466842 -2.791566 -0.527507 -0.184479 8.545943 -0.133439 6 C -0.712214 -1.553256 -2.483059 1.133638 -0.133439 11.090893 7 C 0.923950 -3.894226 -10.506034 -2.444712 0.140844 -1.380762 8 H -0.003410 -0.038124 0.024132 -0.015891 -0.002245 -0.115400 9 N 0.009732 0.068381 -0.041011 0.006167 -0.118776 -0.044626 10 H 0.002982 -0.005513 -0.001096 -0.005478 0.055328 -0.015381 11 H 0.000179 -0.009794 -0.008661 0.008722 -0.019582 -0.008995 12 H 0.000686 -0.009902 0.033958 -0.012506 0.486326 -0.149809 13 H 0.000086 0.030266 -0.054608 0.423695 -0.091092 0.040779 14 H -0.013046 -0.118066 0.470009 -0.068686 0.046902 -0.012973 15 F 0.185957 0.390290 -0.143937 -0.012513 -0.020004 -0.006565 16 F 0.186982 -0.135180 0.012538 0.014718 0.011070 0.152169 17 F 0.185690 -0.077398 -0.089950 0.093728 -0.000608 0.028013 7 8 9 10 11 12 1 C 0.923950 -0.003410 0.009732 0.002982 0.000179 0.000686 2 C -3.894226 -0.038124 0.068381 -0.005513 -0.009794 -0.009902 3 C -10.506034 0.024132 -0.041011 -0.001096 -0.008661 0.033958 4 C -2.444712 -0.015891 0.006167 -0.005478 0.008722 -0.012506 5 C 0.140844 -0.002245 -0.118776 0.055328 -0.019582 0.486326 6 C -1.380762 -0.115400 -0.044626 -0.015381 -0.008995 -0.149809 7 C 22.679749 0.484471 0.173409 -0.047526 0.018973 -0.010618 8 H 0.484471 0.577181 -0.011928 0.007716 0.000059 -0.000384 9 N 0.173409 -0.011928 6.753150 0.360673 0.361536 -0.010928 10 H -0.047526 0.007716 0.360673 0.461067 -0.036540 0.000059 11 H 0.018973 0.000059 0.361536 -0.036540 0.463795 0.007630 12 H -0.010618 -0.000384 -0.010928 0.000059 0.007630 0.604338 13 H -0.009893 0.000092 -0.001111 0.000038 -0.000049 -0.008359 14 H 0.027179 -0.000410 0.000559 -0.000009 -0.000009 -0.000451 15 F -0.189560 0.001469 0.000162 -0.000005 -0.000001 -0.000002 16 F -0.072578 0.008104 -0.001153 0.000114 0.000005 -0.000005 17 F 0.032681 0.000318 -0.000102 0.000003 -0.000001 -0.000001 13 14 15 16 17 1 C 0.000086 -0.013046 0.185957 0.186982 0.185690 2 C 0.030266 -0.118066 0.390290 -0.135180 -0.077398 3 C -0.054608 0.470009 -0.143937 0.012538 -0.089950 4 C 0.423695 -0.068686 -0.012513 0.014718 0.093728 5 C -0.091092 0.046902 -0.020004 0.011070 -0.000608 6 C 0.040779 -0.012973 -0.006565 0.152169 0.028013 7 C -0.009893 0.027179 -0.189560 -0.072578 0.032681 8 H 0.000092 -0.000410 0.001469 0.008104 0.000318 9 N -0.001111 0.000559 0.000162 -0.001153 -0.000102 10 H 0.000038 -0.000009 -0.000005 0.000114 0.000003 11 H -0.000049 -0.000009 -0.000001 0.000005 -0.000001 12 H -0.008359 -0.000451 -0.000002 -0.000005 -0.000001 13 H 0.592009 -0.008352 0.000022 0.000017 0.000003 14 H -0.008352 0.575298 0.001322 0.000357 0.005548 15 F 0.000022 0.001322 9.078469 -0.011193 -0.011591 16 F 0.000017 0.000357 -0.011193 9.143221 0.001094 17 F 0.000003 0.005548 -0.011591 0.001094 9.143086 Mulliken charges: 1 1 C 0.988655 2 C -0.148945 3 C -0.275624 4 C -0.340328 5 C 0.136044 6 C 0.170989 7 C 0.074652 8 H 0.084250 9 N -0.504134 10 H 0.223568 11 H 0.222733 12 H 0.069967 13 H 0.086457 14 H 0.094830 15 F -0.262319 16 F -0.310279 17 F -0.310513 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.988655 2 C -0.148945 3 C -0.180794 4 C -0.253872 5 C 0.206011 6 C 0.170989 7 C 0.158902 9 N -0.057833 15 F -0.262319 16 F -0.310279 17 F -0.310513 Electronic spatial extent (au): = 1749.2099 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9287 Y= -0.0827 Z= 0.9299 Tot= 4.0381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5512 YY= -56.1335 ZZ= -66.6817 XY= -2.0707 XZ= 3.7535 YZ= -2.1570 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9043 YY= 4.3220 ZZ= -6.2262 XY= -2.0707 XZ= 3.7535 YZ= -2.1570 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.1884 YYY= -10.5716 ZZZ= -0.6765 XYY= -0.8950 XXY= -5.4543 XXZ= 12.9091 XZZ= -16.1329 YZZ= -3.8011 YYZ= 5.5508 XYZ= -7.3958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1289.9197 YYYY= -469.8120 ZZZZ= -143.8209 XXXY= -13.5883 XXXZ= 48.6589 YYYX= -15.6285 YYYZ= -11.5409 ZZZX= 5.8043 ZZZY= -1.6900 XXYY= -307.2044 XXZZ= -285.1509 YYZZ= -121.1407 XXYZ= -22.5984 YYXZ= 12.0894 ZZXY= 0.3882 N-N= 6.239713368354D+02 E-N=-2.718947740581D+03 KE= 6.231404591630D+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 0.000144342 0.005330332 -0.014012853 2 6 -0.000486007 -0.014233671 -0.040628707 3 6 0.067548098 0.007553739 -0.038641827 4 6 0.048132169 0.000571013 0.030951820 5 6 0.010989454 -0.003362651 0.065094009 6 6 -0.034119208 0.003906214 0.019745516 7 6 -0.058006389 0.000412786 -0.044399635 8 1 0.009399427 0.000120532 0.004535471 9 7 -0.022414563 0.002808761 0.011372873 10 1 0.005483462 -0.003221732 0.005771336 11 1 -0.002000675 -0.003073322 -0.007942503 12 1 -0.001167645 0.000520991 -0.010709447 13 1 -0.010794350 -0.000078491 -0.006758566 14 1 -0.011424117 -0.000818041 0.004244344 15 9 0.001436264 -0.028113342 0.000861821 16 9 0.028190797 0.017241174 0.010059151 17 9 -0.030911059 0.014435708 0.010457198 ------------------------------------------------------------------- Cartesian Forces: Max 0.067548098 RMS 0.023148001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060629857 RMS 0.016903334 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00631 0.01931 0.01983 0.02566 0.02817 Eigenvalues --- 0.02820 0.02835 0.02840 0.02854 0.02859 Eigenvalues --- 0.02867 0.04602 0.10414 0.11167 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21996 0.23433 0.23475 0.24889 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.31332 0.33243 Eigenvalues --- 0.33266 0.33357 0.33376 0.44417 0.44424 Eigenvalues --- 0.46909 0.46972 0.46975 0.49475 0.49977 Eigenvalues --- 0.50269 0.56112 0.56322 0.56571 0.56844 RFO step: Lambda=-4.06089475D-02 EMin= 6.31280867D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04662333 RMS(Int)= 0.00058471 Iteration 2 RMS(Cart)= 0.00091226 RMS(Int)= 0.00018537 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00018537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85383 -0.00737 0.00000 -0.02081 -0.02081 2.83302 R2 2.63119 -0.02687 0.00000 -0.05271 -0.05271 2.57848 R3 2.63050 -0.03436 0.00000 -0.06734 -0.06734 2.56317 R4 2.63047 -0.03550 0.00000 -0.06957 -0.06957 2.56090 R5 2.54152 0.05074 0.00000 0.08368 0.08369 2.62521 R6 2.54257 0.04863 0.00000 0.08074 0.08079 2.62337 R7 2.53496 0.05153 0.00000 0.08418 0.08414 2.61911 R8 2.08429 -0.01208 0.00000 -0.03229 -0.03229 2.05200 R9 2.53401 0.05230 0.00000 0.08591 0.08586 2.61987 R10 2.08628 -0.01273 0.00000 -0.03412 -0.03412 2.05215 R11 2.53844 0.06063 0.00000 0.10078 0.10077 2.63921 R12 2.08587 -0.01073 0.00000 -0.02875 -0.02875 2.05712 R13 2.54026 0.05595 0.00000 0.09312 0.09315 2.63341 R14 2.60399 0.02119 0.00000 0.03959 0.03959 2.64358 R15 2.08396 -0.01041 0.00000 -0.02781 -0.02781 2.05615 R16 1.92659 -0.00835 0.00000 -0.01722 -0.01722 1.90936 R17 1.92650 -0.00857 0.00000 -0.01768 -0.01768 1.90882 A1 1.90605 0.01412 0.00000 0.05215 0.05173 1.95777 A2 1.96792 0.00241 0.00000 0.00635 0.00616 1.97408 A3 1.96743 0.00255 0.00000 0.00706 0.00685 1.97428 A4 1.86938 -0.00763 0.00000 -0.02318 -0.02354 1.84584 A5 1.86998 -0.00750 0.00000 -0.02225 -0.02264 1.84734 A6 1.87810 -0.00520 0.00000 -0.02397 -0.02395 1.85414 A7 2.10990 -0.00489 0.00000 -0.01542 -0.01572 2.09418 A8 2.11007 -0.00701 0.00000 -0.02273 -0.02304 2.08703 A9 2.05954 0.01209 0.00000 0.04141 0.04130 2.10084 A10 2.10945 -0.00777 0.00000 -0.03155 -0.03156 2.07789 A11 2.10014 0.00205 0.00000 0.00664 0.00664 2.10678 A12 2.07355 0.00572 0.00000 0.02496 0.02495 2.09851 A13 2.09461 0.00291 0.00000 0.01141 0.01134 2.10595 A14 2.09512 -0.00191 0.00000 -0.00799 -0.00795 2.08717 A15 2.09342 -0.00099 0.00000 -0.00341 -0.00338 2.09005 A16 2.10110 0.00098 0.00000 0.00632 0.00628 2.10738 A17 2.08687 0.00063 0.00000 0.00244 0.00246 2.08934 A18 2.09514 -0.00161 0.00000 -0.00873 -0.00871 2.08643 A19 2.07035 -0.00280 0.00000 -0.00707 -0.00712 2.06323 A20 2.10490 0.00298 0.00000 0.00897 0.00885 2.11375 A21 2.10794 -0.00018 0.00000 -0.00190 -0.00202 2.10592 A22 2.13033 -0.00537 0.00000 -0.01975 -0.01964 2.11069 A23 2.08529 0.00199 0.00000 0.00640 0.00634 2.09163 A24 2.06755 0.00338 0.00000 0.01338 0.01332 2.08087 A25 2.00223 0.00237 0.00000 0.01349 0.01341 2.01563 A26 2.00068 0.00188 0.00000 0.01106 0.01097 2.01165 A27 1.95455 -0.00217 0.00000 -0.00837 -0.00850 1.94605 D1 -1.62504 0.00144 0.00000 0.02176 0.02139 -1.60366 D2 1.61048 -0.00156 0.00000 -0.02191 -0.02156 1.58893 D3 2.58223 0.00000 0.00000 0.01179 0.01128 2.59351 D4 -0.46543 -0.00300 0.00000 -0.03188 -0.03166 -0.49710 D5 0.45132 0.00312 0.00000 0.03334 0.03313 0.48446 D6 -2.59634 0.00012 0.00000 -0.01033 -0.00981 -2.60615 D7 -3.09820 -0.00103 0.00000 -0.02064 -0.02107 -3.11927 D8 0.05327 -0.00144 0.00000 -0.02653 -0.02685 0.02642 D9 -0.04789 0.00091 0.00000 0.01853 0.01881 -0.02907 D10 3.10358 0.00050 0.00000 0.01264 0.01303 3.11661 D11 3.09447 0.00148 0.00000 0.02615 0.02632 3.12079 D12 -0.05390 0.00180 0.00000 0.03103 0.03120 -0.02270 D13 0.04416 -0.00058 0.00000 -0.01343 -0.01378 0.03038 D14 -3.10420 -0.00025 0.00000 -0.00854 -0.00891 -3.11311 D15 0.02260 -0.00066 0.00000 -0.00982 -0.00974 0.01285 D16 -3.12693 -0.00054 0.00000 -0.00801 -0.00793 -3.13486 D17 -3.12872 -0.00027 0.00000 -0.00412 -0.00409 -3.13281 D18 0.00494 -0.00016 0.00000 -0.00231 -0.00228 0.00266 D19 0.00840 -0.00042 0.00000 -0.00603 -0.00594 0.00246 D20 3.13722 -0.00019 0.00000 -0.00257 -0.00254 3.13468 D21 -3.12527 -0.00053 0.00000 -0.00782 -0.00773 -3.13300 D22 0.00355 -0.00030 0.00000 -0.00436 -0.00433 -0.00078 D23 -0.01242 0.00070 0.00000 0.01077 0.01075 -0.00167 D24 3.12904 -0.00095 0.00000 -0.01425 -0.01435 3.11469 D25 -3.14118 0.00045 0.00000 0.00721 0.00728 -3.13390 D26 0.00028 -0.00120 0.00000 -0.01782 -0.01783 -0.01755 D27 -0.01446 0.00002 0.00000 -0.00016 -0.00021 -0.01466 D28 3.13384 -0.00030 0.00000 -0.00497 -0.00503 3.12882 D29 3.12727 0.00167 0.00000 0.02491 0.02478 -3.13114 D30 -0.00762 0.00135 0.00000 0.02010 0.01996 0.01234 D31 2.71695 0.00139 0.00000 0.01906 0.01917 2.73613 D32 0.41934 0.00030 0.00000 0.00652 0.00655 0.42590 D33 -0.42477 -0.00030 0.00000 -0.00651 -0.00655 -0.43132 D34 -2.72238 -0.00139 0.00000 -0.01905 -0.01917 -2.74155 Item Value Threshold Converged? Maximum Force 0.060630 0.000450 NO RMS Force 0.016903 0.000300 NO Maximum Displacement 0.128989 0.001800 NO RMS Displacement 0.046340 0.001200 NO Predicted change in Energy=-2.203200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006900 0.008545 -0.012881 2 6 0 0.015434 -0.013188 1.486105 3 6 0 1.222423 -0.002578 2.173817 4 6 0 1.208353 -0.050086 3.558904 5 6 0 0.009694 -0.122759 4.251707 6 6 0 -1.208574 -0.152608 3.569465 7 6 0 -1.185169 -0.105357 2.176924 8 1 0 -2.124204 -0.139762 1.628357 9 7 0 -2.420949 -0.258038 4.259401 10 1 0 -3.233222 0.085050 3.766049 11 1 0 -2.402871 0.068668 5.215043 12 1 0 0.016972 -0.165858 5.339410 13 1 0 2.146650 -0.035877 4.105431 14 1 0 2.165593 0.046043 1.637919 15 9 0 -0.059136 1.277873 -0.509103 16 9 0 -1.049661 -0.651915 -0.548799 17 9 0 1.116548 -0.545103 -0.559363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499168 0.000000 3 C 2.501853 1.389203 0.000000 4 C 3.768896 2.391843 1.385972 0.000000 5 C 4.266610 2.767778 2.408896 1.386377 0.000000 6 C 3.786364 2.420335 2.807150 2.419124 1.396611 7 C 2.495846 1.388226 2.409787 2.764394 2.394312 8 H 2.693930 2.148093 3.393561 3.852400 3.381682 9 N 4.921170 3.699606 4.205839 3.702131 2.434417 10 H 4.978409 3.970083 4.732404 4.448456 3.285658 11 H 5.756891 4.445208 4.732535 3.974650 2.604828 12 H 5.355141 3.856328 3.391275 2.145459 1.088580 13 H 4.641228 3.376902 2.141596 1.085953 2.143718 14 H 2.717812 2.156326 1.085874 2.148426 3.392386 15 F 1.364475 2.377657 3.237285 4.463036 4.963046 16 F 1.356369 2.383953 3.605086 4.725892 4.944401 17 F 1.355171 2.383134 2.788516 4.148927 4.954785 6 7 8 9 10 6 C 0.000000 7 C 1.393540 0.000000 8 H 2.146263 1.088069 0.000000 9 N 1.398921 2.426350 2.650366 0.000000 10 H 2.048005 2.599249 2.418716 1.010392 0.000000 11 H 2.045295 3.277690 3.603528 1.010106 1.670130 12 H 2.152868 3.383803 4.284533 2.668028 3.619693 13 H 3.399767 3.850323 4.938307 4.575590 5.391922 14 H 3.892986 3.397213 4.293830 5.291598 5.803246 15 F 4.472383 3.224286 3.292861 5.538575 5.456609 16 F 4.151466 2.783281 2.481321 5.015412 4.891725 17 F 4.754731 3.602575 3.931017 5.984712 6.166586 11 12 13 14 15 11 H 0.000000 12 H 2.434360 0.000000 13 H 4.684049 2.464778 0.000000 14 H 5.802344 4.285150 2.468944 0.000000 15 F 6.302469 6.024554 5.280659 3.328142 0.000000 16 F 5.964251 6.003746 5.679592 3.950537 2.169515 17 F 6.790198 6.012355 4.804240 2.505594 2.169793 16 17 16 F 0.000000 17 F 2.168866 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.731513 -0.183540 -0.003605 2 6 0 -0.281204 0.195405 0.018911 3 6 0 0.086626 1.535008 0.011707 4 6 0 1.433155 1.863253 0.005807 5 6 0 2.402434 0.872122 -0.008274 6 6 0 2.043388 -0.477499 -0.019772 7 6 0 0.687346 -0.798555 -0.014646 8 1 0 0.389032 -1.844722 -0.035569 9 7 0 3.014472 -1.483390 -0.066231 10 1 0 2.724542 -2.384295 0.287609 11 1 0 3.923501 -1.221613 0.287964 12 1 0 3.455548 1.147508 -0.019274 13 1 0 1.730415 2.907730 0.006517 14 1 0 -0.666797 2.316971 0.014508 15 9 0 -2.242215 -0.340750 1.251887 16 9 0 -1.965675 -1.355020 -0.645896 17 9 0 -2.514216 0.742992 -0.608092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1102446 0.7382105 0.6058429 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 619.3806747423 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 1.92D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164747/Gau-486992.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.000397 0.001214 -0.002462 Ang= -0.32 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) = -624.852906019 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294365 0.003392573 -0.012288168 2 6 -0.000102805 -0.008673660 0.001494869 3 6 0.007601331 0.003011837 -0.004631249 4 6 0.000616858 -0.000358612 0.002790799 5 6 0.001987878 -0.000857673 0.006722719 6 6 -0.002746779 0.003641901 0.002606014 7 6 -0.007516417 0.001668811 -0.006331943 8 1 0.002883081 -0.000118423 0.000852618 9 7 0.001803575 -0.000485627 -0.000769070 10 1 0.000861286 -0.000495374 -0.000232968 11 1 0.000439424 -0.000523447 -0.000409526 12 1 -0.000231921 0.000187407 -0.002421515 13 1 -0.001939912 -0.000045484 -0.000559870 14 1 -0.003053014 -0.000385072 0.000726291 15 9 0.000172106 -0.003183418 0.003317683 16 9 0.001785029 0.001611240 0.004362347 17 9 -0.002265357 0.001613020 0.004770968 ------------------------------------------------------------------- Cartesian Forces: Max 0.012288168 RMS 0.003500263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004471196 RMS 0.001801664 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.12D-02 DEPred=-2.20D-02 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 5.0454D-01 8.7508D-01 Trust test= 9.61D-01 RLast= 2.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00631 0.01954 0.01983 0.02567 0.02817 Eigenvalues --- 0.02819 0.02834 0.02840 0.02854 0.02859 Eigenvalues --- 0.02867 0.04448 0.10312 0.10530 0.15983 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.21974 0.23226 0.23524 0.24906 0.24970 Eigenvalues --- 0.24992 0.25000 0.25665 0.31359 0.33004 Eigenvalues --- 0.33257 0.33310 0.33368 0.44409 0.44427 Eigenvalues --- 0.46033 0.46943 0.46975 0.49782 0.50303 Eigenvalues --- 0.50655 0.55948 0.56419 0.56625 0.58455 RFO step: Lambda=-1.27840126D-03 EMin= 6.31282542D-03 Quartic linear search produced a step of 0.07392. Iteration 1 RMS(Cart)= 0.01702931 RMS(Int)= 0.00035260 Iteration 2 RMS(Cart)= 0.00045341 RMS(Int)= 0.00022421 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83302 -0.00011 -0.00154 0.00087 -0.00067 2.83234 R2 2.57848 -0.00418 -0.00390 -0.00642 -0.01031 2.56817 R3 2.56317 -0.00390 -0.00498 -0.00491 -0.00989 2.55328 R4 2.56090 -0.00444 -0.00514 -0.00600 -0.01114 2.54976 R5 2.62521 0.00262 0.00619 0.00001 0.00628 2.63149 R6 2.62337 0.00104 0.00597 -0.00276 0.00333 2.62670 R7 2.61911 0.00386 0.00622 0.00223 0.00841 2.62752 R8 2.05200 -0.00303 -0.00239 -0.00778 -0.01017 2.04183 R9 2.61987 0.00096 0.00635 -0.00327 0.00296 2.62283 R10 2.05215 -0.00196 -0.00252 -0.00427 -0.00679 2.04536 R11 2.63921 0.00299 0.00745 -0.00020 0.00717 2.64638 R12 2.05712 -0.00243 -0.00212 -0.00609 -0.00822 2.04890 R13 2.63341 0.00380 0.00689 0.00183 0.00875 2.64216 R14 2.64358 -0.00327 0.00293 -0.00942 -0.00649 2.63709 R15 2.05615 -0.00291 -0.00206 -0.00768 -0.00974 2.04642 R16 1.90936 -0.00075 -0.00127 -0.00078 -0.00205 1.90731 R17 1.90882 -0.00055 -0.00131 -0.00028 -0.00159 1.90724 A1 1.95777 -0.00163 0.00382 -0.01017 -0.00643 1.95135 A2 1.97408 -0.00369 0.00046 -0.01595 -0.01559 1.95849 A3 1.97428 -0.00410 0.00051 -0.01798 -0.01758 1.95670 A4 1.84584 0.00295 -0.00174 0.01417 0.01236 1.85820 A5 1.84734 0.00308 -0.00167 0.01419 0.01243 1.85977 A6 1.85414 0.00447 -0.00177 0.02078 0.01890 1.87305 A7 2.09418 -0.00069 -0.00116 -0.00110 -0.00336 2.09083 A8 2.08703 -0.00155 -0.00170 -0.00432 -0.00711 2.07991 A9 2.10084 0.00231 0.00305 0.00884 0.01124 2.11208 A10 2.07789 -0.00147 -0.00233 -0.00527 -0.00746 2.07044 A11 2.10678 -0.00016 0.00049 -0.00274 -0.00234 2.10444 A12 2.09851 0.00163 0.00184 0.00804 0.00979 2.10830 A13 2.10595 0.00084 0.00084 0.00353 0.00432 2.11027 A14 2.08717 0.00008 -0.00059 0.00175 0.00118 2.08835 A15 2.09005 -0.00093 -0.00025 -0.00525 -0.00548 2.08456 A16 2.10738 -0.00094 0.00046 -0.00443 -0.00406 2.10332 A17 2.08934 0.00069 0.00018 0.00333 0.00355 2.09289 A18 2.08643 0.00025 -0.00064 0.00113 0.00053 2.08696 A19 2.06323 0.00161 -0.00053 0.00773 0.00708 2.07032 A20 2.11375 -0.00106 0.00065 -0.00557 -0.00513 2.10863 A21 2.10592 -0.00058 -0.00015 -0.00289 -0.00325 2.10267 A22 2.11069 -0.00234 -0.00145 -0.00960 -0.01081 2.09989 A23 2.09163 0.00045 0.00047 0.00020 0.00053 2.09215 A24 2.08087 0.00190 0.00098 0.00941 0.01025 2.09112 A25 2.01563 -0.00057 0.00099 -0.00349 -0.00251 2.01313 A26 2.01165 -0.00016 0.00081 -0.00059 0.00022 2.01187 A27 1.94605 0.00071 -0.00063 0.00686 0.00622 1.95228 D1 -1.60366 0.00085 0.00158 0.03891 0.04025 -1.56340 D2 1.58893 -0.00076 -0.00159 -0.03819 -0.03955 1.54937 D3 2.59351 0.00081 0.00083 0.03917 0.03978 2.63329 D4 -0.49710 -0.00080 -0.00234 -0.03794 -0.04003 -0.53712 D5 0.48446 0.00076 0.00245 0.03720 0.03941 0.52387 D6 -2.60615 -0.00085 -0.00073 -0.03990 -0.04040 -2.64654 D7 -3.11927 -0.00089 -0.00156 -0.04376 -0.04559 3.11833 D8 0.02642 -0.00110 -0.00198 -0.05260 -0.05477 -0.02835 D9 -0.02907 0.00062 0.00139 0.03357 0.03517 0.00609 D10 3.11661 0.00041 0.00096 0.02473 0.02599 -3.14058 D11 3.12079 0.00102 0.00195 0.04859 0.05066 -3.11174 D12 -0.02270 0.00127 0.00231 0.05839 0.06078 0.03808 D13 0.03038 -0.00051 -0.00102 -0.02852 -0.02971 0.00068 D14 -3.11311 -0.00026 -0.00066 -0.01872 -0.01959 -3.13270 D15 0.01285 -0.00035 -0.00072 -0.01619 -0.01684 -0.00399 D16 -3.13486 -0.00028 -0.00059 -0.01278 -0.01330 3.13503 D17 -3.13281 -0.00014 -0.00030 -0.00743 -0.00767 -3.14048 D18 0.00266 -0.00008 -0.00017 -0.00401 -0.00413 -0.00146 D19 0.00246 -0.00013 -0.00044 -0.00698 -0.00735 -0.00489 D20 3.13468 -0.00010 -0.00019 -0.00306 -0.00324 3.13145 D21 -3.13300 -0.00020 -0.00057 -0.01043 -0.01091 3.13927 D22 -0.00078 -0.00017 -0.00032 -0.00651 -0.00679 -0.00758 D23 -0.00167 0.00027 0.00079 0.01241 0.01321 0.01154 D24 3.11469 -0.00063 -0.00106 -0.02036 -0.02150 3.09318 D25 -3.13390 0.00023 0.00054 0.00849 0.00909 -3.12481 D26 -0.01755 -0.00067 -0.00132 -0.02429 -0.02562 -0.04317 D27 -0.01466 0.00007 -0.00002 0.00534 0.00522 -0.00944 D28 3.12882 -0.00017 -0.00037 -0.00439 -0.00488 3.12394 D29 -3.13114 0.00098 0.00183 0.03800 0.03984 -3.09129 D30 0.01234 0.00074 0.00148 0.02827 0.02974 0.04208 D31 2.73613 0.00058 0.00142 0.01874 0.02010 2.75623 D32 0.42590 0.00027 0.00048 0.01253 0.01295 0.43885 D33 -0.43132 -0.00032 -0.00048 -0.01468 -0.01511 -0.44642 D34 -2.74155 -0.00062 -0.00142 -0.02089 -0.02225 -2.76380 Item Value Threshold Converged? Maximum Force 0.004471 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.083189 0.001800 NO RMS Displacement 0.017213 0.001200 NO Predicted change in Energy=-7.075745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005047 0.009284 -0.014176 2 6 0 0.016875 -0.053680 1.483265 3 6 0 1.228976 -0.017195 2.167813 4 6 0 1.210267 -0.048785 3.557753 5 6 0 0.010844 -0.110552 4.253421 6 6 0 -1.209115 -0.136500 3.566278 7 6 0 -1.191060 -0.113064 2.168420 8 1 0 -2.122544 -0.149041 1.617284 9 7 0 -2.415973 -0.256448 4.256557 10 1 0 -3.231465 0.072976 3.761430 11 1 0 -2.399931 0.068170 5.212060 12 1 0 0.015431 -0.143987 5.337127 13 1 0 2.142974 -0.027376 4.106480 14 1 0 2.163817 0.029863 1.628072 15 9 0 -0.057711 1.289782 -0.465082 16 9 0 -1.057225 -0.635889 -0.544181 17 9 0 1.115577 -0.534504 -0.554136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498811 0.000000 3 C 2.501955 1.392524 0.000000 4 C 3.770226 2.393262 1.390425 0.000000 5 C 4.269284 2.770746 2.417090 1.387943 0.000000 6 C 3.783529 2.418440 2.813223 2.420986 1.400406 7 C 2.491860 1.389989 2.421934 2.775022 2.406617 8 H 2.685772 2.145733 3.398992 3.857862 3.391466 9 N 4.916413 3.694728 4.207820 3.698793 2.431201 10 H 4.973356 3.969609 4.737434 4.448066 3.284555 11 H 5.753341 4.445190 4.737478 3.972901 2.600532 12 H 5.353508 3.854920 3.396074 2.145430 1.084231 13 H 4.642401 3.376721 2.143345 1.082360 2.138806 14 H 2.712507 2.153441 1.080492 2.153860 3.398157 15 F 1.359018 2.367807 3.208720 4.425237 4.922388 16 F 1.351138 2.367107 3.600611 4.723565 4.943049 17 F 1.349274 2.364179 2.772990 4.141560 4.951038 6 7 8 9 10 6 C 0.000000 7 C 1.398171 0.000000 8 H 2.152461 1.082917 0.000000 9 N 1.395486 2.425137 2.657706 0.000000 10 H 2.042514 2.595293 2.424120 1.009305 0.000000 11 H 2.041699 3.279933 3.612000 1.009268 1.672065 12 H 2.153015 3.390763 4.290477 2.663082 3.615553 13 H 3.397091 3.857356 4.940197 4.567166 5.386439 14 H 3.893711 3.401118 4.290106 5.288231 5.801909 15 F 4.428530 3.191831 3.266496 5.499646 5.423720 16 F 4.143469 2.765766 2.458426 5.003724 4.875253 17 F 4.747674 3.593118 3.917789 5.974272 6.155478 11 12 13 14 15 11 H 0.000000 12 H 2.427885 0.000000 13 H 4.676476 2.460596 0.000000 14 H 5.802951 4.289857 2.479156 0.000000 15 F 6.261651 5.977179 5.241860 3.302101 0.000000 16 F 5.952552 5.998527 5.678046 3.941702 2.171059 17 F 6.780194 6.005814 4.799382 2.485830 2.170842 16 17 16 F 0.000000 17 F 2.175188 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.735776 -0.187985 -0.004370 2 6 0 -0.286610 0.194101 -0.023430 3 6 0 0.074767 1.538779 -0.004138 4 6 0 1.426274 1.865290 0.005913 5 6 0 2.398990 0.875244 0.001722 6 6 0 2.036663 -0.477451 -0.006876 7 6 0 0.677948 -0.806746 -0.025289 8 1 0 0.376250 -1.846523 -0.048786 9 7 0 3.008111 -1.477348 -0.069126 10 1 0 2.718678 -2.382646 0.270523 11 1 0 3.917483 -1.217094 0.282913 12 1 0 3.448303 1.148187 0.000171 13 1 0 1.725866 2.905324 0.014747 14 1 0 -0.680946 2.311019 -0.001882 15 9 0 -2.203222 -0.331924 1.263584 16 9 0 -1.962552 -1.362894 -0.631851 17 9 0 -2.513777 0.741016 -0.597843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1069045 0.7436060 0.6091625 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.2753866752 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 2.01D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164747/Gau-486992.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001197 -0.001199 -0.000541 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.853605861 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 0.000178429 0.001280505 -0.000448512 2 6 -0.000032433 -0.000818691 0.003335908 3 6 -0.000586937 0.000244848 0.000155001 4 6 -0.001353000 0.000012342 -0.000162875 5 6 0.000814836 0.000324242 -0.000729024 6 6 -0.000393608 -0.000631074 0.000408630 7 6 0.000552441 0.000653031 -0.000225353 8 1 -0.000085408 -0.000185263 -0.000097158 9 7 0.000885010 0.000370574 -0.000357581 10 1 -0.000341680 -0.000107164 -0.000060326 11 1 -0.000114388 -0.000052547 0.000252250 12 1 -0.000114892 0.000075075 0.000227859 13 1 0.000472615 0.000010068 0.000373920 14 1 0.000217099 -0.000266568 -0.000280249 15 9 -0.000017116 -0.001546628 -0.000247959 16 9 0.000650854 0.000378759 -0.001055296 17 9 -0.000731822 0.000258491 -0.001089234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003335908 RMS 0.000722552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002853008 RMS 0.000568389 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.00D-04 DEPred=-7.08D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4511D-01 Trust test= 9.89D-01 RLast= 1.82D-01 DXMaxT set to 5.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00631 0.01728 0.01984 0.02573 0.02805 Eigenvalues --- 0.02822 0.02826 0.02840 0.02854 0.02859 Eigenvalues --- 0.02867 0.04418 0.10596 0.10728 0.15889 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16052 Eigenvalues --- 0.21912 0.22917 0.23527 0.24950 0.24987 Eigenvalues --- 0.25000 0.25078 0.28830 0.31557 0.33240 Eigenvalues --- 0.33301 0.33365 0.35019 0.44245 0.44422 Eigenvalues --- 0.44495 0.46975 0.47119 0.49791 0.50340 Eigenvalues --- 0.50699 0.55832 0.56390 0.56534 0.59112 RFO step: Lambda=-1.05701751D-04 EMin= 6.31275358D-03 Quartic linear search produced a step of -0.02570. Iteration 1 RMS(Cart)= 0.00802120 RMS(Int)= 0.00003770 Iteration 2 RMS(Cart)= 0.00005562 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83234 0.00285 0.00002 0.00883 0.00885 2.84119 R2 2.56817 -0.00137 0.00026 -0.00381 -0.00354 2.56463 R3 2.55328 -0.00028 0.00025 -0.00148 -0.00122 2.55206 R4 2.54976 -0.00027 0.00029 -0.00158 -0.00129 2.54847 R5 2.63149 -0.00052 -0.00016 -0.00036 -0.00052 2.63097 R6 2.62670 -0.00048 -0.00009 -0.00055 -0.00063 2.62607 R7 2.62752 -0.00013 -0.00022 0.00049 0.00027 2.62779 R8 2.04183 0.00032 0.00026 -0.00003 0.00023 2.04207 R9 2.62283 -0.00086 -0.00008 -0.00129 -0.00137 2.62146 R10 2.04536 0.00060 0.00017 0.00113 0.00130 2.04666 R11 2.64638 -0.00016 -0.00018 0.00034 0.00015 2.64654 R12 2.04890 0.00023 0.00021 -0.00011 0.00010 2.04900 R13 2.64216 0.00008 -0.00022 0.00095 0.00072 2.64288 R14 2.63709 -0.00047 0.00017 -0.00158 -0.00142 2.63567 R15 2.04642 0.00013 0.00025 -0.00054 -0.00029 2.04613 R16 1.90731 0.00027 0.00005 0.00041 0.00046 1.90778 R17 1.90724 0.00022 0.00004 0.00034 0.00038 1.90762 A1 1.95135 0.00057 0.00017 0.00134 0.00150 1.95285 A2 1.95849 0.00158 0.00040 0.00458 0.00498 1.96347 A3 1.95670 0.00171 0.00045 0.00524 0.00569 1.96238 A4 1.85820 -0.00128 -0.00032 -0.00430 -0.00462 1.85358 A5 1.85977 -0.00120 -0.00032 -0.00337 -0.00369 1.85608 A6 1.87305 -0.00173 -0.00049 -0.00453 -0.00503 1.86802 A7 2.09083 -0.00009 0.00009 -0.00089 -0.00083 2.09000 A8 2.07991 0.00004 0.00018 -0.00075 -0.00059 2.07932 A9 2.11208 0.00005 -0.00029 0.00114 0.00084 2.11291 A10 2.07044 -0.00001 0.00019 -0.00081 -0.00061 2.06982 A11 2.10444 -0.00013 0.00006 -0.00101 -0.00095 2.10349 A12 2.10830 0.00014 -0.00025 0.00182 0.00156 2.10986 A13 2.11027 0.00009 -0.00011 0.00066 0.00055 2.11082 A14 2.08835 0.00004 -0.00003 0.00052 0.00048 2.08883 A15 2.08456 -0.00013 0.00014 -0.00117 -0.00103 2.08353 A16 2.10332 0.00004 0.00010 -0.00027 -0.00017 2.10315 A17 2.09289 0.00009 -0.00009 0.00098 0.00089 2.09378 A18 2.08696 -0.00014 -0.00001 -0.00071 -0.00073 2.08624 A19 2.07032 -0.00013 -0.00018 0.00036 0.00018 2.07049 A20 2.10863 -0.00004 0.00013 -0.00065 -0.00051 2.10812 A21 2.10267 0.00017 0.00008 0.00033 0.00042 2.10309 A22 2.09989 -0.00005 0.00028 -0.00102 -0.00074 2.09915 A23 2.09215 -0.00001 -0.00001 -0.00019 -0.00020 2.09195 A24 2.09112 0.00006 -0.00026 0.00119 0.00092 2.09204 A25 2.01313 0.00025 0.00006 0.00237 0.00243 2.01556 A26 2.01187 0.00020 -0.00001 0.00233 0.00231 2.01418 A27 1.95228 -0.00012 -0.00016 0.00145 0.00127 1.95355 D1 -1.56340 0.00005 -0.00103 0.00792 0.00688 -1.55652 D2 1.54937 -0.00019 0.00102 -0.01154 -0.01052 1.53885 D3 2.63329 0.00020 -0.00102 0.00933 0.00832 2.64160 D4 -0.53712 -0.00003 0.00103 -0.01012 -0.00909 -0.54621 D5 0.52387 0.00008 -0.00101 0.00816 0.00714 0.53101 D6 -2.64654 -0.00015 0.00104 -0.01130 -0.01026 -2.65681 D7 3.11833 -0.00035 0.00117 -0.01857 -0.01739 3.10094 D8 -0.02835 -0.00033 0.00141 -0.01877 -0.01736 -0.04572 D9 0.00609 -0.00011 -0.00090 0.00129 0.00038 0.00648 D10 -3.14058 -0.00009 -0.00067 0.00108 0.00041 -3.14018 D11 -3.11174 0.00025 -0.00130 0.01539 0.01409 -3.09765 D12 0.03808 0.00031 -0.00156 0.01867 0.01711 0.05519 D13 0.00068 0.00001 0.00076 -0.00434 -0.00358 -0.00290 D14 -3.13270 0.00007 0.00050 -0.00106 -0.00056 -3.13326 D15 -0.00399 0.00006 0.00043 -0.00007 0.00036 -0.00363 D16 3.13503 0.00006 0.00034 0.00051 0.00085 3.13588 D17 -3.14048 0.00004 0.00020 0.00014 0.00034 -3.14015 D18 -0.00146 0.00004 0.00011 0.00073 0.00083 -0.00063 D19 -0.00489 0.00008 0.00019 0.00191 0.00210 -0.00279 D20 3.13145 0.00002 0.00008 0.00034 0.00042 3.13186 D21 3.13927 0.00008 0.00028 0.00133 0.00161 3.14088 D22 -0.00758 0.00001 0.00017 -0.00025 -0.00008 -0.00766 D23 0.01154 -0.00019 -0.00034 -0.00485 -0.00519 0.00635 D24 3.09318 -0.00008 0.00055 -0.00410 -0.00355 3.08963 D25 -3.12481 -0.00012 -0.00023 -0.00328 -0.00352 -3.12833 D26 -0.04317 -0.00001 0.00066 -0.00253 -0.00188 -0.04505 D27 -0.00944 0.00014 -0.00013 0.00604 0.00591 -0.00353 D28 3.12394 0.00008 0.00013 0.00276 0.00288 3.12682 D29 -3.09129 0.00004 -0.00102 0.00533 0.00430 -3.08699 D30 0.04208 -0.00002 -0.00076 0.00205 0.00128 0.04336 D31 2.75623 0.00013 -0.00052 0.00470 0.00419 2.76042 D32 0.43885 -0.00017 -0.00033 -0.00262 -0.00296 0.43589 D33 -0.44642 0.00023 0.00039 0.00547 0.00586 -0.44057 D34 -2.76380 -0.00007 0.00057 -0.00186 -0.00129 -2.76510 Item Value Threshold Converged? Maximum Force 0.002853 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.025518 0.001800 NO RMS Displacement 0.008019 0.001200 NO Predicted change in Energy=-5.336752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005559 0.011044 -0.016267 2 6 0 0.017442 -0.065111 1.485250 3 6 0 1.229367 -0.025688 2.169390 4 6 0 1.209804 -0.048291 3.559637 5 6 0 0.010923 -0.104478 4.255265 6 6 0 -1.208886 -0.136341 3.567943 7 6 0 -1.190846 -0.118120 2.169624 8 1 0 -2.121709 -0.155970 1.617862 9 7 0 -2.414676 -0.254974 4.258803 10 1 0 -3.233038 0.066243 3.762519 11 1 0 -2.400540 0.071688 5.213854 12 1 0 0.014454 -0.130540 5.339232 13 1 0 2.142515 -0.023696 4.109581 14 1 0 2.163843 0.016745 1.628387 15 9 0 -0.057608 1.292939 -0.457394 16 9 0 -1.054777 -0.626455 -0.557663 17 9 0 1.112958 -0.525941 -0.567640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503494 0.000000 3 C 2.505225 1.392252 0.000000 4 C 3.773701 2.392717 1.390569 0.000000 5 C 4.273098 2.770303 2.416959 1.387217 0.000000 6 C 3.787237 2.417967 2.813055 2.420307 1.400486 7 C 2.495234 1.389654 2.421978 2.774911 2.407142 8 H 2.687665 2.145183 3.398657 3.857598 3.392148 9 N 4.919809 3.693757 4.206812 3.697081 2.430266 10 H 4.977026 3.970998 4.739153 4.448946 3.285609 11 H 5.757357 4.446104 4.738615 3.973086 2.600977 12 H 5.357378 3.854539 3.396308 2.145364 1.084286 13 H 4.646549 3.377095 2.144338 1.083048 2.138091 14 H 2.713505 2.152726 1.080616 2.155029 3.398566 15 F 1.357143 2.371455 3.208594 4.420608 4.915957 16 F 1.350491 2.374500 3.607638 4.734423 4.957061 17 F 1.348590 2.372103 2.784804 4.155953 4.965131 6 7 8 9 10 6 C 0.000000 7 C 1.398554 0.000000 8 H 2.153241 1.082765 0.000000 9 N 1.394736 2.425109 2.658984 0.000000 10 H 2.043548 2.596508 2.425692 1.009551 0.000000 11 H 2.042630 3.281268 3.613963 1.009471 1.673157 12 H 2.152686 3.391064 4.290971 2.661481 3.615377 13 H 3.396756 3.857933 4.940624 4.565495 5.387496 14 H 3.893664 3.400745 4.289045 5.287321 5.803732 15 F 4.423983 3.190070 3.265968 5.494936 5.421791 16 F 4.157473 2.777591 2.468321 5.018532 4.887599 17 F 4.758760 3.600895 3.921271 5.984327 6.163492 11 12 13 14 15 11 H 0.000000 12 H 2.426687 0.000000 13 H 4.676309 2.460102 0.000000 14 H 5.804497 4.290914 2.481616 0.000000 15 F 6.256504 5.969285 5.237493 3.303634 0.000000 16 F 5.967318 6.013531 5.689390 3.943607 2.165288 17 F 6.791723 6.021145 4.815458 2.494274 2.165802 16 17 16 F 0.000000 17 F 2.170087 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.736924 -0.185928 -0.004010 2 6 0 -0.282919 0.195317 -0.035877 3 6 0 0.079497 1.539379 -0.013106 4 6 0 1.431548 1.863827 0.006185 5 6 0 2.402785 0.873338 0.007234 6 6 0 2.038956 -0.478979 -0.007838 7 6 0 0.679622 -0.806997 -0.031700 8 1 0 0.376076 -1.846022 -0.057534 9 7 0 3.009544 -1.478726 -0.069110 10 1 0 2.718963 -2.387083 0.262018 11 1 0 3.919138 -1.221536 0.285182 12 1 0 3.452647 1.144317 0.013272 13 1 0 1.733360 2.903898 0.018665 14 1 0 -0.676320 2.311691 -0.015249 15 9 0 -2.195102 -0.327788 1.265551 16 9 0 -1.976752 -1.361112 -0.624696 17 9 0 -2.524374 0.738465 -0.590623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1107054 0.7415096 0.6077415 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.0618758365 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 2.04D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164747/Gau-486992.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000372 -0.000650 0.000485 Ang= 0.10 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) = -624.853651998 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 0.000033157 0.000590732 -0.000402792 2 6 0.000073544 0.000309124 0.000433485 3 6 -0.000483657 -0.000034220 -0.000067026 4 6 -0.000353246 -0.000041187 -0.000050621 5 6 0.000309708 0.000132058 -0.000623776 6 6 -0.000401896 -0.000518109 0.000135526 7 6 0.000530920 0.000116928 -0.000044018 8 1 -0.000231799 -0.000078805 -0.000115739 9 7 0.000319561 0.000432136 -0.000159629 10 1 -0.000056229 -0.000147052 0.000036553 11 1 -0.000052123 -0.000084278 -0.000008508 12 1 -0.000035349 0.000069942 0.000181699 13 1 0.000147536 0.000013551 0.000051153 14 1 0.000226783 -0.000151785 -0.000130959 15 9 0.000006985 0.000359071 0.000468635 16 9 -0.000626283 -0.000556403 0.000135974 17 9 0.000592388 -0.000411705 0.000160043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626283 RMS 0.000300720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711638 RMS 0.000237853 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.61D-05 DEPred=-5.34D-05 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 4.48D-02 DXNew= 9.1676D-01 1.3447D-01 Trust test= 8.65D-01 RLast= 4.48D-02 DXMaxT set to 5.45D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00631 0.01653 0.01990 0.02571 0.02656 Eigenvalues --- 0.02820 0.02826 0.02842 0.02857 0.02859 Eigenvalues --- 0.02867 0.04293 0.10537 0.10678 0.15823 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16082 Eigenvalues --- 0.21938 0.22579 0.23686 0.24951 0.24967 Eigenvalues --- 0.24989 0.25002 0.29011 0.33235 0.33274 Eigenvalues --- 0.33364 0.33430 0.38765 0.44412 0.44422 Eigenvalues --- 0.46033 0.46970 0.48133 0.50100 0.50612 Eigenvalues --- 0.51852 0.55803 0.56378 0.56483 0.57962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.44113175D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12958 -0.12958 Iteration 1 RMS(Cart)= 0.00248764 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84119 -0.00036 0.00115 -0.00117 -0.00002 2.84117 R2 2.56463 0.00019 -0.00046 0.00039 -0.00007 2.56456 R3 2.55206 0.00070 -0.00016 0.00129 0.00113 2.55319 R4 2.54847 0.00059 -0.00017 0.00108 0.00092 2.54938 R5 2.63097 -0.00048 -0.00007 -0.00068 -0.00075 2.63022 R6 2.62607 -0.00036 -0.00008 -0.00047 -0.00055 2.62551 R7 2.62779 -0.00024 0.00004 -0.00033 -0.00029 2.62750 R8 2.04207 0.00026 0.00003 0.00068 0.00071 2.04278 R9 2.62146 -0.00027 -0.00018 -0.00028 -0.00046 2.62100 R10 2.04666 0.00015 0.00017 0.00037 0.00054 2.04721 R11 2.64654 -0.00000 0.00002 0.00011 0.00012 2.64666 R12 2.04900 0.00018 0.00001 0.00048 0.00049 2.04950 R13 2.64288 -0.00019 0.00009 -0.00023 -0.00014 2.64274 R14 2.63567 -0.00026 -0.00018 -0.00034 -0.00053 2.63514 R15 2.04613 0.00026 -0.00004 0.00071 0.00067 2.04680 R16 1.90778 -0.00002 0.00006 -0.00006 0.00000 1.90778 R17 1.90762 -0.00004 0.00005 -0.00009 -0.00004 1.90758 A1 1.95285 -0.00068 0.00019 -0.00208 -0.00189 1.95096 A2 1.96347 -0.00052 0.00065 -0.00182 -0.00118 1.96229 A3 1.96238 -0.00050 0.00074 -0.00179 -0.00106 1.96133 A4 1.85358 0.00071 -0.00060 0.00264 0.00204 1.85562 A5 1.85608 0.00066 -0.00048 0.00234 0.00186 1.85794 A6 1.86802 0.00049 -0.00065 0.00128 0.00062 1.86864 A7 2.09000 -0.00015 -0.00011 -0.00046 -0.00058 2.08942 A8 2.07932 -0.00014 -0.00008 -0.00041 -0.00050 2.07883 A9 2.11291 0.00029 0.00011 0.00098 0.00108 2.11400 A10 2.06982 -0.00011 -0.00008 -0.00053 -0.00061 2.06921 A11 2.10349 0.00006 -0.00012 0.00030 0.00017 2.10367 A12 2.10986 0.00006 0.00020 0.00023 0.00044 2.11029 A13 2.11082 -0.00006 0.00007 -0.00025 -0.00018 2.11064 A14 2.08883 0.00000 0.00006 -0.00009 -0.00002 2.08881 A15 2.08353 0.00006 -0.00013 0.00033 0.00020 2.08374 A16 2.10315 0.00016 -0.00002 0.00077 0.00075 2.10389 A17 2.09378 -0.00005 0.00012 -0.00020 -0.00009 2.09369 A18 2.08624 -0.00012 -0.00009 -0.00057 -0.00067 2.08557 A19 2.07049 -0.00022 0.00002 -0.00073 -0.00071 2.06978 A20 2.10812 0.00011 -0.00007 0.00046 0.00039 2.10851 A21 2.10309 0.00011 0.00005 0.00042 0.00047 2.10356 A22 2.09915 -0.00006 -0.00010 -0.00021 -0.00030 2.09884 A23 2.09195 0.00005 -0.00003 0.00025 0.00022 2.09217 A24 2.09204 0.00001 0.00012 -0.00004 0.00008 2.09211 A25 2.01556 0.00015 0.00031 0.00150 0.00181 2.01736 A26 2.01418 0.00010 0.00030 0.00120 0.00150 2.01568 A27 1.95355 -0.00005 0.00017 0.00057 0.00073 1.95428 D1 -1.55652 -0.00002 0.00089 -0.00205 -0.00116 -1.55768 D2 1.53885 0.00004 -0.00136 0.00037 -0.00099 1.53786 D3 2.64160 -0.00009 0.00108 -0.00272 -0.00164 2.63996 D4 -0.54621 -0.00004 -0.00118 -0.00029 -0.00147 -0.54768 D5 0.53101 0.00001 0.00093 -0.00175 -0.00083 0.53018 D6 -2.65681 0.00007 -0.00133 0.00068 -0.00065 -2.65746 D7 3.10094 -0.00006 -0.00225 -0.00115 -0.00340 3.09753 D8 -0.04572 -0.00007 -0.00225 -0.00132 -0.00357 -0.04929 D9 0.00648 -0.00010 0.00005 -0.00359 -0.00354 0.00294 D10 -3.14018 -0.00011 0.00005 -0.00376 -0.00371 3.13930 D11 -3.09765 0.00001 0.00183 -0.00020 0.00162 -3.09602 D12 0.05519 0.00003 0.00222 0.00016 0.00238 0.05756 D13 -0.00290 0.00006 -0.00046 0.00222 0.00175 -0.00115 D14 -3.13326 0.00007 -0.00007 0.00258 0.00251 -3.13075 D15 -0.00363 0.00004 0.00005 0.00145 0.00150 -0.00214 D16 3.13588 0.00005 0.00011 0.00162 0.00173 3.13761 D17 -3.14015 0.00005 0.00004 0.00162 0.00166 -3.13848 D18 -0.00063 0.00006 0.00011 0.00179 0.00190 0.00126 D19 -0.00279 0.00007 0.00027 0.00206 0.00234 -0.00045 D20 3.13186 0.00004 0.00005 0.00109 0.00115 3.13301 D21 3.14088 0.00006 0.00021 0.00190 0.00211 -3.14020 D22 -0.00766 0.00003 -0.00001 0.00093 0.00092 -0.00674 D23 0.00635 -0.00011 -0.00067 -0.00343 -0.00410 0.00225 D24 3.08963 -0.00002 -0.00046 -0.00059 -0.00105 3.08858 D25 -3.12833 -0.00008 -0.00046 -0.00246 -0.00292 -3.13125 D26 -0.04505 0.00001 -0.00024 0.00038 0.00013 -0.04491 D27 -0.00353 0.00005 0.00077 0.00131 0.00208 -0.00146 D28 3.12682 0.00003 0.00037 0.00095 0.00132 3.12814 D29 -3.08699 -0.00004 0.00056 -0.00152 -0.00096 -3.08795 D30 0.04336 -0.00006 0.00017 -0.00188 -0.00172 0.04165 D31 2.76042 0.00009 0.00054 0.00180 0.00235 2.76277 D32 0.43589 -0.00011 -0.00038 -0.00206 -0.00245 0.43344 D33 -0.44057 0.00017 0.00076 0.00466 0.00542 -0.43515 D34 -2.76510 -0.00003 -0.00017 0.00079 0.00062 -2.76448 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.010972 0.001800 NO RMS Displacement 0.002488 0.001200 NO Predicted change in Energy=-7.209476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005567 0.012484 -0.015795 2 6 0 0.017570 -0.065682 1.485607 3 6 0 1.229658 -0.028136 2.168755 4 6 0 1.210037 -0.048405 3.558884 5 6 0 0.011170 -0.102237 4.254235 6 6 0 -1.208997 -0.136875 3.567549 7 6 0 -1.190763 -0.118765 2.169305 8 1 0 -2.121774 -0.157482 1.617154 9 7 0 -2.414410 -0.254391 4.258692 10 1 0 -3.234344 0.062492 3.762212 11 1 0 -2.401283 0.072502 5.213655 12 1 0 0.014515 -0.125431 5.338528 13 1 0 2.143010 -0.023597 4.108940 14 1 0 2.164335 0.010939 1.627092 15 9 0 -0.058066 1.295740 -0.452763 16 9 0 -1.055250 -0.625820 -0.556791 17 9 0 1.113808 -0.524281 -0.566875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503484 0.000000 3 C 2.504458 1.391854 0.000000 4 C 3.772637 2.391810 1.390415 0.000000 5 C 4.271574 2.768876 2.416491 1.386972 0.000000 6 C 3.786533 2.417440 2.813447 2.420666 1.400552 7 C 2.494613 1.389362 2.422117 2.774837 2.406626 8 H 2.687191 2.145349 3.398984 3.857872 3.392152 9 N 4.919223 3.693255 4.206930 3.697131 2.430352 10 H 4.977234 3.971687 4.740741 4.450411 3.286728 11 H 5.757055 4.446154 4.739755 3.974232 2.602106 12 H 5.356107 3.853385 3.396101 2.145306 1.084547 13 H 4.645794 3.376558 2.144423 1.083335 2.138232 14 H 2.712813 2.152786 1.080993 2.155465 3.398647 15 F 1.357105 2.369909 3.206749 4.416800 4.910699 16 F 1.351089 2.374045 3.606471 4.733256 4.955538 17 F 1.349075 2.371652 2.782670 4.154227 4.963570 6 7 8 9 10 6 C 0.000000 7 C 1.398480 0.000000 8 H 2.153515 1.083121 0.000000 9 N 1.394457 2.425128 2.659464 0.000000 10 H 2.044424 2.597389 2.426411 1.009554 0.000000 11 H 2.043294 3.281769 3.614669 1.009448 1.673552 12 H 2.152552 3.390681 4.291082 2.661269 3.615961 13 H 3.397335 3.858145 4.941184 4.565717 5.389208 14 H 3.894430 3.401102 4.289428 5.287781 5.805783 15 F 4.420400 3.187329 3.264246 5.491181 5.419930 16 F 4.156066 2.776160 2.466344 5.017385 4.886308 17 F 4.758042 3.600301 3.920907 5.983917 6.163742 11 12 13 14 15 11 H 0.000000 12 H 2.427108 0.000000 13 H 4.677631 2.460233 0.000000 14 H 5.806211 4.291280 2.482180 0.000000 15 F 6.252621 5.963560 5.233978 3.303873 0.000000 16 F 5.966364 6.012452 5.688636 3.942148 2.167392 17 F 6.791652 6.020076 4.813853 2.490694 2.167669 16 17 16 F 0.000000 17 F 2.171457 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.736866 -0.186606 -0.003283 2 6 0 -0.283067 0.195229 -0.036948 3 6 0 0.077914 1.539292 -0.015812 4 6 0 1.429657 1.864206 0.006007 5 6 0 2.400904 0.874076 0.009326 6 6 0 2.038385 -0.478625 -0.008765 7 6 0 0.679205 -0.806941 -0.032942 8 1 0 0.375740 -1.846332 -0.059863 9 7 0 3.009493 -1.477540 -0.068999 10 1 0 2.719571 -2.387729 0.257650 11 1 0 3.919110 -1.221068 0.285691 12 1 0 3.450923 1.145408 0.018402 13 1 0 1.731117 2.904673 0.018911 14 1 0 -0.678756 2.311280 -0.021278 15 9 0 -2.191029 -0.328253 1.267703 16 9 0 -1.975657 -1.362154 -0.624981 17 9 0 -2.524531 0.738491 -0.589613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1095135 0.7421024 0.6081717 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.1065186350 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 2.03D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164747/Gau-486992.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000118 -0.000189 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.853660380 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 0.000025506 0.000147715 0.000180553 2 6 0.000050712 0.000125420 -0.000012323 3 6 -0.000139083 0.000043650 -0.000072524 4 6 -0.000036912 -0.000041049 0.000081127 5 6 0.000106437 -0.000025079 -0.000133169 6 6 -0.000341997 -0.000145613 0.000090006 7 6 0.000143881 0.000028327 0.000010992 8 1 -0.000012005 -0.000006786 -0.000004589 9 7 0.000221051 0.000286075 -0.000075205 10 1 0.000064469 -0.000121040 0.000001500 11 1 0.000009632 -0.000086727 -0.000050352 12 1 -0.000003494 0.000044383 0.000026836 13 1 -0.000033606 0.000003768 -0.000016511 14 1 -0.000012731 -0.000063458 0.000018980 15 9 -0.000002823 -0.000093950 0.000047049 16 9 -0.000112944 -0.000068129 -0.000059199 17 9 0.000073907 -0.000027506 -0.000033170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341997 RMS 0.000101045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322819 RMS 0.000058491 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.38D-06 DEPred=-7.21D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 9.1676D-01 4.3215D-02 Trust test= 1.16D+00 RLast= 1.44D-02 DXMaxT set to 5.45D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00624 0.01659 0.01959 0.02316 0.02592 Eigenvalues --- 0.02819 0.02829 0.02846 0.02858 0.02867 Eigenvalues --- 0.02877 0.04028 0.10596 0.10704 0.15867 Eigenvalues --- 0.15993 0.15999 0.16000 0.16002 0.16123 Eigenvalues --- 0.21948 0.22798 0.23496 0.24848 0.24969 Eigenvalues --- 0.25000 0.25117 0.29982 0.33205 0.33285 Eigenvalues --- 0.33359 0.33888 0.38863 0.44407 0.44457 Eigenvalues --- 0.45287 0.46978 0.49064 0.49218 0.50519 Eigenvalues --- 0.51913 0.55891 0.56423 0.56475 0.58177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.83845510D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48010 -0.50171 0.02161 Iteration 1 RMS(Cart)= 0.00108633 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84117 -0.00014 -0.00020 -0.00008 -0.00028 2.84089 R2 2.56456 -0.00010 0.00004 -0.00045 -0.00040 2.56415 R3 2.55319 0.00014 0.00057 -0.00015 0.00042 2.55360 R4 2.54938 0.00009 0.00047 -0.00023 0.00024 2.54962 R5 2.63022 -0.00014 -0.00035 -0.00003 -0.00038 2.62984 R6 2.62551 -0.00010 -0.00025 -0.00003 -0.00028 2.62524 R7 2.62750 -0.00002 -0.00015 0.00012 -0.00003 2.62748 R8 2.04278 -0.00002 0.00034 -0.00037 -0.00003 2.04275 R9 2.62100 -0.00012 -0.00019 -0.00013 -0.00032 2.62068 R10 2.04721 -0.00004 0.00023 -0.00030 -0.00006 2.04714 R11 2.64666 -0.00001 0.00006 -0.00002 0.00004 2.64670 R12 2.04950 0.00003 0.00023 -0.00011 0.00013 2.04962 R13 2.64274 -0.00006 -0.00008 -0.00001 -0.00009 2.64265 R14 2.63514 -0.00032 -0.00022 -0.00065 -0.00088 2.63426 R15 2.04680 0.00001 0.00033 -0.00025 0.00008 2.04689 R16 1.90778 -0.00009 -0.00001 -0.00023 -0.00024 1.90754 R17 1.90758 -0.00008 -0.00003 -0.00018 -0.00021 1.90737 A1 1.95096 -0.00003 -0.00094 0.00067 -0.00027 1.95069 A2 1.96229 0.00001 -0.00067 0.00074 0.00007 1.96236 A3 1.96133 0.00000 -0.00063 0.00070 0.00007 1.96140 A4 1.85562 0.00001 0.00108 -0.00101 0.00006 1.85568 A5 1.85794 0.00001 0.00097 -0.00087 0.00010 1.85805 A6 1.86864 0.00000 0.00041 -0.00044 -0.00003 1.86861 A7 2.08942 0.00002 -0.00026 0.00028 0.00002 2.08944 A8 2.07883 -0.00003 -0.00023 0.00005 -0.00017 2.07866 A9 2.11400 0.00001 0.00050 -0.00032 0.00018 2.11418 A10 2.06921 0.00001 -0.00028 0.00022 -0.00006 2.06916 A11 2.10367 0.00000 0.00010 -0.00006 0.00004 2.10371 A12 2.11029 -0.00002 0.00018 -0.00017 0.00001 2.11030 A13 2.11064 -0.00002 -0.00010 -0.00000 -0.00010 2.11054 A14 2.08881 0.00001 -0.00002 0.00011 0.00009 2.08890 A15 2.08374 0.00001 0.00012 -0.00011 0.00001 2.08375 A16 2.10389 0.00002 0.00036 -0.00016 0.00020 2.10410 A17 2.09369 -0.00001 -0.00006 0.00003 -0.00003 2.09367 A18 2.08557 -0.00001 -0.00030 0.00013 -0.00018 2.08540 A19 2.06978 -0.00004 -0.00035 0.00011 -0.00024 2.06954 A20 2.10851 -0.00001 0.00020 -0.00023 -0.00003 2.10848 A21 2.10356 0.00005 0.00022 0.00009 0.00031 2.10387 A22 2.09884 0.00002 -0.00013 0.00014 0.00001 2.09885 A23 2.09217 -0.00001 0.00011 -0.00012 -0.00001 2.09216 A24 2.09211 -0.00001 0.00002 -0.00002 -0.00001 2.09210 A25 2.01736 0.00001 0.00082 0.00010 0.00091 2.01827 A26 2.01568 0.00004 0.00067 0.00042 0.00108 2.01676 A27 1.95428 0.00004 0.00032 0.00086 0.00117 1.95545 D1 -1.55768 -0.00002 -0.00071 -0.00111 -0.00181 -1.55950 D2 1.53786 0.00001 -0.00025 -0.00075 -0.00100 1.53686 D3 2.63996 -0.00001 -0.00097 -0.00079 -0.00176 2.63821 D4 -0.54768 0.00001 -0.00051 -0.00044 -0.00094 -0.54862 D5 0.53018 -0.00002 -0.00055 -0.00127 -0.00182 0.52836 D6 -2.65746 0.00000 -0.00009 -0.00092 -0.00101 -2.65847 D7 3.09753 0.00001 -0.00126 0.00097 -0.00029 3.09724 D8 -0.04929 -0.00001 -0.00134 0.00005 -0.00129 -0.05058 D9 0.00294 -0.00002 -0.00171 0.00060 -0.00111 0.00183 D10 3.13930 -0.00004 -0.00179 -0.00032 -0.00211 3.13719 D11 -3.09602 -0.00002 0.00047 -0.00068 -0.00021 -3.09623 D12 0.05756 -0.00001 0.00077 -0.00057 0.00020 0.05776 D13 -0.00115 0.00001 0.00092 -0.00031 0.00061 -0.00054 D14 -3.13075 0.00002 0.00122 -0.00020 0.00102 -3.12973 D15 -0.00214 0.00000 0.00071 -0.00043 0.00028 -0.00185 D16 3.13761 0.00001 0.00081 -0.00026 0.00055 3.13816 D17 -3.13848 0.00003 0.00079 0.00049 0.00128 -3.13720 D18 0.00126 0.00003 0.00089 0.00066 0.00155 0.00281 D19 -0.00045 0.00002 0.00108 -0.00003 0.00105 0.00060 D20 3.13301 0.00002 0.00054 0.00052 0.00106 3.13407 D21 -3.14020 0.00001 0.00098 -0.00019 0.00078 -3.13942 D22 -0.00674 0.00002 0.00044 0.00035 0.00080 -0.00594 D23 0.00225 -0.00002 -0.00186 0.00032 -0.00153 0.00071 D24 3.08858 -0.00001 -0.00043 -0.00027 -0.00070 3.08789 D25 -3.13125 -0.00003 -0.00133 -0.00022 -0.00155 -3.13280 D26 -0.04491 -0.00001 0.00010 -0.00082 -0.00071 -0.04563 D27 -0.00146 0.00001 0.00087 -0.00016 0.00071 -0.00074 D28 3.12814 0.00000 0.00057 -0.00027 0.00030 3.12845 D29 -3.08795 -0.00000 -0.00056 0.00044 -0.00011 -3.08807 D30 0.04165 -0.00001 -0.00085 0.00033 -0.00052 0.04113 D31 2.76277 0.00007 0.00104 0.00174 0.00278 2.76554 D32 0.43344 -0.00005 -0.00111 -0.00017 -0.00129 0.43216 D33 -0.43515 0.00008 0.00247 0.00113 0.00361 -0.43154 D34 -2.76448 -0.00004 0.00033 -0.00078 -0.00045 -2.76493 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005205 0.001800 NO RMS Displacement 0.001086 0.001200 YES Predicted change in Energy=-9.199767D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005526 0.012912 -0.015509 2 6 0 0.017636 -0.065254 1.485745 3 6 0 1.229651 -0.028829 2.168674 4 6 0 1.210056 -0.048724 3.558795 5 6 0 0.011245 -0.101432 4.253990 6 6 0 -1.209012 -0.136559 3.567449 7 6 0 -1.190639 -0.118194 2.169257 8 1 0 -2.121628 -0.156987 1.616989 9 7 0 -2.413915 -0.253753 4.258600 10 1 0 -3.234683 0.060197 3.761893 11 1 0 -2.401421 0.072303 5.213742 12 1 0 0.014493 -0.123355 5.338377 13 1 0 2.142978 -0.024257 4.108887 14 1 0 2.164362 0.008185 1.626956 15 9 0 -0.059256 1.296032 -0.452043 16 9 0 -1.054917 -0.626351 -0.556656 17 9 0 1.114307 -0.522881 -0.566761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503336 0.000000 3 C 2.504172 1.391654 0.000000 4 C 3.772312 2.391584 1.390402 0.000000 5 C 4.271033 2.768489 2.416263 1.386803 0.000000 6 C 3.786162 2.417279 2.813406 2.420678 1.400571 7 C 2.494233 1.389215 2.421939 2.774703 2.406432 8 H 2.686763 2.145248 3.398801 3.857778 3.392051 9 N 4.918618 3.692789 4.206418 3.696611 2.429943 10 H 4.976942 3.971670 4.740944 4.450710 3.286995 11 H 5.756908 4.446203 4.739974 3.974452 2.602358 12 H 5.355627 3.853072 3.395963 2.145193 1.084614 13 H 4.645505 3.376335 2.144438 1.083302 2.138059 14 H 2.712616 2.152619 1.080978 2.155444 3.398416 15 F 1.356892 2.369395 3.206976 4.416598 4.909645 16 F 1.351309 2.374152 3.606065 4.732937 4.955255 17 F 1.349203 2.371685 2.782085 4.153818 4.963265 6 7 8 9 10 6 C 0.000000 7 C 1.398433 0.000000 8 H 2.153504 1.083165 0.000000 9 N 1.393993 2.424899 2.659493 0.000000 10 H 2.044472 2.597389 2.426247 1.009427 0.000000 11 H 2.043464 3.281946 3.614899 1.009339 1.674019 12 H 2.152517 3.390530 4.291023 2.660844 3.616095 13 H 3.397294 3.857977 4.941056 4.565124 5.389507 14 H 3.894369 3.400896 4.289183 5.287228 5.806062 15 F 4.419340 3.186107 3.262749 5.489663 5.419214 16 F 4.155945 2.776193 2.466354 5.017209 4.885959 17 F 4.758019 3.600325 3.920958 5.983718 6.163679 11 12 13 14 15 11 H 0.000000 12 H 2.427027 0.000000 13 H 4.677777 2.460064 0.000000 14 H 5.806507 4.291140 2.482235 0.000000 15 F 6.251749 5.962304 5.234031 3.305339 0.000000 16 F 5.966463 6.012326 5.688263 3.941390 2.167450 17 F 6.791819 6.019956 4.813364 2.489386 2.167684 16 17 16 F 0.000000 17 F 2.171714 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.736662 -0.186567 -0.003109 2 6 0 -0.283026 0.195311 -0.036728 3 6 0 0.077831 1.539212 -0.016438 4 6 0 1.429554 1.864124 0.005797 5 6 0 2.400575 0.874012 0.010006 6 6 0 2.038206 -0.478739 -0.008846 7 6 0 0.679026 -0.806867 -0.032814 8 1 0 0.375420 -1.846255 -0.060030 9 7 0 3.009161 -1.477159 -0.069002 10 1 0 2.719319 -2.388340 0.254547 11 1 0 3.919150 -1.221369 0.284913 12 1 0 3.450667 1.145277 0.020395 13 1 0 1.731096 2.904534 0.018576 14 1 0 -0.678809 2.311193 -0.023790 15 9 0 -2.190097 -0.329480 1.267768 16 9 0 -1.975694 -1.361675 -0.626023 17 9 0 -2.524654 0.739172 -0.588278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1096533 0.7422556 0.6082808 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.1451722352 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 2.03D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164747/Gau-486992.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000160 -0.000033 -0.000003 Ang= -0.02 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) = -624.853661552 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 0.000017267 0.000020377 0.000101134 2 6 0.000040821 -0.000006299 -0.000107659 3 6 0.000000869 0.000007582 -0.000028936 4 6 0.000013811 -0.000000716 0.000050711 5 6 0.000043448 -0.000039186 0.000032489 6 6 -0.000178268 -0.000031999 0.000040581 7 6 -0.000018853 0.000002112 0.000029967 8 1 0.000009304 0.000015124 0.000007653 9 7 0.000089927 0.000155149 -0.000026279 10 1 0.000019198 -0.000065444 -0.000007966 11 1 0.000009174 -0.000050382 -0.000019435 12 1 0.000002660 0.000008077 -0.000010946 13 1 -0.000011677 0.000000316 -0.000009652 14 1 -0.000009965 -0.000002391 0.000015443 15 9 -0.000013333 -0.000001306 -0.000037148 16 9 0.000000084 -0.000010315 -0.000016925 17 9 -0.000014467 -0.000000699 -0.000013032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178268 RMS 0.000046887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131767 RMS 0.000024500 Search for a local minimum. Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.17D-06 DEPred=-9.20D-07 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.01D-03 DXNew= 9.1676D-01 2.4028D-02 Trust test= 1.27D+00 RLast= 8.01D-03 DXMaxT set to 5.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00568 0.01585 0.01808 0.02311 0.02592 Eigenvalues --- 0.02821 0.02830 0.02846 0.02865 0.02867 Eigenvalues --- 0.02892 0.03609 0.10678 0.10713 0.15887 Eigenvalues --- 0.15978 0.16000 0.16001 0.16002 0.16154 Eigenvalues --- 0.21953 0.22939 0.23580 0.24884 0.24977 Eigenvalues --- 0.25029 0.25546 0.29669 0.33261 0.33298 Eigenvalues --- 0.33369 0.34205 0.39221 0.43215 0.44432 Eigenvalues --- 0.45276 0.46996 0.48027 0.49098 0.50557 Eigenvalues --- 0.52949 0.55839 0.56332 0.56441 0.60535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-5.64854457D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57952 -0.51870 -0.07079 0.00996 Iteration 1 RMS(Cart)= 0.00079519 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84089 -0.00003 -0.00025 0.00012 -0.00013 2.84077 R2 2.56415 0.00001 -0.00020 0.00011 -0.00009 2.56406 R3 2.55360 0.00001 0.00032 -0.00015 0.00018 2.55378 R4 2.54962 -0.00001 0.00021 -0.00013 0.00008 2.54970 R5 2.62984 0.00001 -0.00026 0.00016 -0.00010 2.62974 R6 2.62524 0.00005 -0.00019 0.00020 0.00001 2.62524 R7 2.62748 0.00004 -0.00004 0.00011 0.00007 2.62755 R8 2.04275 -0.00002 0.00002 -0.00005 -0.00002 2.04273 R9 2.62068 -0.00000 -0.00020 0.00009 -0.00011 2.62057 R10 2.04714 -0.00001 -0.00002 -0.00001 -0.00003 2.04712 R11 2.64670 0.00004 0.00003 0.00009 0.00012 2.64682 R12 2.04962 -0.00001 0.00010 -0.00009 0.00001 2.04964 R13 2.64265 0.00001 -0.00007 0.00007 -0.00000 2.64265 R14 2.63426 -0.00013 -0.00053 -0.00003 -0.00055 2.63371 R15 2.04689 -0.00001 0.00009 -0.00008 0.00001 2.04689 R16 1.90754 -0.00003 -0.00014 0.00001 -0.00013 1.90741 R17 1.90737 -0.00003 -0.00013 -0.00001 -0.00014 1.90723 A1 1.95069 0.00006 -0.00029 0.00046 0.00017 1.95086 A2 1.96236 0.00000 -0.00008 -0.00000 -0.00008 1.96227 A3 1.96140 0.00001 -0.00008 0.00010 0.00002 1.96142 A4 1.85568 -0.00003 0.00021 -0.00022 -0.00001 1.85567 A5 1.85805 -0.00002 0.00021 -0.00011 0.00010 1.85815 A6 1.86861 -0.00003 0.00007 -0.00027 -0.00020 1.86841 A7 2.08944 0.00003 -0.00001 0.00014 0.00013 2.08957 A8 2.07866 -0.00001 -0.00012 0.00002 -0.00010 2.07856 A9 2.11418 -0.00003 0.00016 -0.00018 -0.00002 2.11416 A10 2.06916 0.00001 -0.00006 0.00006 -0.00000 2.06915 A11 2.10371 0.00000 0.00005 0.00000 0.00005 2.10376 A12 2.11030 -0.00002 0.00002 -0.00007 -0.00005 2.11025 A13 2.11054 0.00001 -0.00007 0.00007 -0.00000 2.11054 A14 2.08890 -0.00000 0.00005 -0.00005 -0.00000 2.08889 A15 2.08375 -0.00000 0.00003 -0.00002 0.00001 2.08375 A16 2.10410 -0.00000 0.00017 -0.00010 0.00007 2.10416 A17 2.09367 -0.00000 -0.00003 0.00002 -0.00001 2.09366 A18 2.08540 0.00000 -0.00014 0.00008 -0.00006 2.08534 A19 2.06954 -0.00001 -0.00018 0.00004 -0.00014 2.06940 A20 2.10848 -0.00000 0.00001 -0.00001 -0.00000 2.10848 A21 2.10387 0.00001 0.00020 -0.00005 0.00016 2.10402 A22 2.09885 0.00002 -0.00000 0.00010 0.00010 2.09895 A23 2.09216 -0.00001 0.00001 -0.00005 -0.00004 2.09212 A24 2.09210 -0.00001 -0.00001 -0.00005 -0.00005 2.09205 A25 2.01827 0.00001 0.00061 0.00015 0.00076 2.01903 A26 2.01676 0.00002 0.00069 0.00014 0.00083 2.01759 A27 1.95545 0.00002 0.00071 0.00025 0.00095 1.95641 D1 -1.55950 -0.00001 -0.00119 -0.00063 -0.00182 -1.56132 D2 1.53686 -0.00001 -0.00054 -0.00102 -0.00155 1.53531 D3 2.63821 -0.00002 -0.00120 -0.00067 -0.00187 2.63634 D4 -0.54862 -0.00001 -0.00055 -0.00105 -0.00160 -0.55022 D5 0.52836 0.00001 -0.00118 -0.00038 -0.00156 0.52680 D6 -2.65847 0.00001 -0.00052 -0.00077 -0.00129 -2.65976 D7 3.09724 0.00001 -0.00020 0.00030 0.00010 3.09733 D8 -0.05058 0.00001 -0.00079 0.00042 -0.00038 -0.05095 D9 0.00183 0.00001 -0.00086 0.00069 -0.00018 0.00165 D10 3.13719 0.00000 -0.00145 0.00080 -0.00065 3.13655 D11 -3.09623 -0.00001 -0.00016 -0.00013 -0.00029 -3.09652 D12 0.05776 -0.00001 0.00009 -0.00032 -0.00023 0.05753 D13 -0.00054 -0.00001 0.00050 -0.00051 -0.00001 -0.00055 D14 -3.12973 -0.00001 0.00075 -0.00071 0.00004 -3.12969 D15 -0.00185 -0.00000 0.00025 -0.00014 0.00011 -0.00174 D16 3.13816 -0.00000 0.00041 -0.00025 0.00016 3.13832 D17 -3.13720 0.00000 0.00084 -0.00025 0.00059 -3.13661 D18 0.00281 0.00000 0.00101 -0.00037 0.00064 0.00345 D19 0.00060 -0.00001 0.00073 -0.00059 0.00014 0.00073 D20 3.13407 0.00000 0.00068 -0.00022 0.00046 3.13454 D21 -3.13942 -0.00001 0.00057 -0.00048 0.00009 -3.13933 D22 -0.00594 0.00000 0.00052 -0.00010 0.00042 -0.00553 D23 0.00071 0.00001 -0.00109 0.00077 -0.00032 0.00040 D24 3.08789 0.00001 -0.00043 0.00040 -0.00004 3.08785 D25 -3.13280 -0.00000 -0.00104 0.00039 -0.00065 -3.13344 D26 -0.04563 -0.00000 -0.00039 0.00002 -0.00036 -0.04599 D27 -0.00074 -0.00000 0.00048 -0.00022 0.00026 -0.00049 D28 3.12845 0.00000 0.00023 -0.00003 0.00020 3.12865 D29 -3.08807 0.00000 -0.00017 0.00014 -0.00002 -3.08809 D30 0.04113 0.00000 -0.00042 0.00034 -0.00008 0.04105 D31 2.76554 0.00005 0.00171 0.00066 0.00237 2.76792 D32 0.43216 -0.00003 -0.00086 -0.00006 -0.00093 0.43123 D33 -0.43154 0.00004 0.00236 0.00029 0.00265 -0.42889 D34 -2.76493 -0.00003 -0.00021 -0.00043 -0.00065 -2.76557 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003181 0.001800 NO RMS Displacement 0.000795 0.001200 YES Predicted change in Energy=-2.808154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005512 0.013094 -0.015444 2 6 0 0.017754 -0.064971 1.485746 3 6 0 1.229733 -0.029145 2.168662 4 6 0 1.210114 -0.049062 3.558822 5 6 0 0.011324 -0.101341 4.253967 6 6 0 -1.209031 -0.136174 3.567455 7 6 0 -1.190535 -0.117554 2.169269 8 1 0 -2.121525 -0.155924 1.616964 9 7 0 -2.413680 -0.252957 4.258527 10 1 0 -3.235034 0.058997 3.761673 11 1 0 -2.401637 0.072158 5.213918 12 1 0 0.014543 -0.122853 5.338371 13 1 0 2.143026 -0.024904 4.108917 14 1 0 2.164500 0.006991 1.627005 15 9 0 -0.060940 1.295984 -0.452249 16 9 0 -1.054192 -0.627694 -0.556469 17 9 0 1.114851 -0.521591 -0.566750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503268 0.000000 3 C 2.504161 1.391601 0.000000 4 C 3.772308 2.391573 1.390441 0.000000 5 C 4.270948 2.768467 2.416243 1.386743 0.000000 6 C 3.786101 2.417351 2.813477 2.420729 1.400635 7 C 2.494106 1.389219 2.421882 2.774646 2.406386 8 H 2.686560 2.145228 3.398732 3.857726 3.392021 9 N 4.918343 3.692631 4.206197 3.696356 2.429743 10 H 4.976932 3.971881 4.741266 4.451086 3.287385 11 H 5.757089 4.446518 4.740327 3.974768 2.602689 12 H 5.355548 3.853061 3.395956 2.145140 1.084622 13 H 4.645510 3.376302 2.144460 1.083288 2.137999 14 H 2.712730 2.152591 1.080966 2.155438 3.398358 15 F 1.356843 2.369434 3.207956 4.417400 4.909808 16 F 1.351403 2.374103 3.605678 4.732601 4.955064 17 F 1.349245 2.371680 2.781759 4.153638 4.963234 6 7 8 9 10 6 C 0.000000 7 C 1.398432 0.000000 8 H 2.153474 1.083170 0.000000 9 N 1.393699 2.424751 2.659441 0.000000 10 H 2.044627 2.597479 2.426081 1.009357 0.000000 11 H 2.043661 3.282171 3.615047 1.009265 1.674437 12 H 2.152546 3.390493 4.291008 2.660688 3.616462 13 H 3.397330 3.857907 4.940991 4.564862 5.389912 14 H 3.894426 3.400855 4.289132 5.286986 5.806417 15 F 4.418961 3.185347 3.261241 5.488717 5.418685 16 F 4.155997 2.776415 2.466896 5.017252 4.886099 17 F 4.758217 3.600535 3.921282 5.983811 6.163913 11 12 13 14 15 11 H 0.000000 12 H 2.427230 0.000000 13 H 4.678078 2.459998 0.000000 14 H 5.806875 4.291085 2.482210 0.000000 15 F 6.251565 5.962388 5.235117 3.307171 0.000000 16 F 5.966805 6.012170 5.687827 3.940857 2.167476 17 F 6.792227 6.019977 4.813076 2.488718 2.167758 16 17 16 F 0.000000 17 F 2.171661 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.736607 -0.186470 -0.002987 2 6 0 -0.283050 0.195453 -0.036487 3 6 0 0.077899 1.539279 -0.016464 4 6 0 1.429685 1.864097 0.005765 5 6 0 2.400583 0.873948 0.010091 6 6 0 2.038183 -0.478859 -0.008797 7 6 0 0.678949 -0.806781 -0.032529 8 1 0 0.375235 -1.846147 -0.059578 9 7 0 3.008926 -1.477081 -0.068865 10 1 0 2.719126 -2.388976 0.252481 11 1 0 3.919334 -1.221827 0.284151 12 1 0 3.450699 1.145139 0.020908 13 1 0 1.731300 2.904472 0.018492 14 1 0 -0.678623 2.311352 -0.024450 15 9 0 -2.189825 -0.331379 1.267689 16 9 0 -1.975744 -1.360688 -0.627738 17 9 0 -2.524810 0.740017 -0.586784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1096660 0.7422781 0.6082994 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.1513617041 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 2.03D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164747/Gau-486992.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000247 -0.000012 0.000012 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.853661899 A.U. after 8 cycles NFock= 8 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 0.000004618 -0.000061204 0.000030874 2 6 0.000031251 -0.000016139 -0.000080744 3 6 0.000036265 -0.000017597 -0.000003678 4 6 0.000014951 0.000008855 0.000017630 5 6 0.000010260 -0.000016592 0.000061787 6 6 -0.000061024 0.000006064 0.000001034 7 6 -0.000054166 -0.000002862 0.000022260 8 1 0.000008643 0.000015573 0.000005303 9 7 0.000019172 0.000064576 -0.000002325 10 1 0.000008883 -0.000027523 -0.000005099 11 1 0.000006529 -0.000020727 -0.000007706 12 1 0.000004290 -0.000011532 -0.000013903 13 1 -0.000003721 -0.000002167 -0.000005693 14 1 -0.000008126 0.000020493 0.000008768 15 9 -0.000007466 0.000004101 -0.000033740 16 9 0.000011858 0.000022332 0.000001281 17 9 -0.000022216 0.000034348 0.000003949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080744 RMS 0.000026901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058978 RMS 0.000016688 Search for a local minimum. Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.47D-07 DEPred=-2.81D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 5.94D-03 DXMaxT set to 5.45D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00424 0.01627 0.01750 0.02492 0.02657 Eigenvalues --- 0.02817 0.02830 0.02848 0.02849 0.02867 Eigenvalues --- 0.02889 0.03255 0.10702 0.11098 0.15861 Eigenvalues --- 0.15981 0.16000 0.16002 0.16007 0.16170 Eigenvalues --- 0.22008 0.22802 0.23727 0.24838 0.24988 Eigenvalues --- 0.25042 0.25279 0.29622 0.33277 0.33292 Eigenvalues --- 0.33370 0.33798 0.39299 0.43100 0.44437 Eigenvalues --- 0.45417 0.47066 0.47945 0.48820 0.50592 Eigenvalues --- 0.52140 0.55843 0.56274 0.56433 0.59031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.61383031D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.28757 -1.52798 0.24041 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00105547 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84077 -0.00000 -0.00010 -0.00001 -0.00011 2.84066 R2 2.56406 0.00001 -0.00002 0.00000 -0.00002 2.56404 R3 2.55378 -0.00002 0.00013 -0.00006 0.00007 2.55385 R4 2.54970 -0.00003 0.00004 -0.00008 -0.00003 2.54967 R5 2.62974 0.00004 -0.00004 0.00007 0.00003 2.62977 R6 2.62524 0.00006 0.00008 0.00005 0.00013 2.62537 R7 2.62755 0.00003 0.00010 -0.00000 0.00010 2.62765 R8 2.04273 -0.00001 -0.00002 -0.00001 -0.00003 2.04270 R9 2.62057 0.00002 -0.00007 0.00006 -0.00001 2.62055 R10 2.04712 -0.00001 -0.00002 -0.00001 -0.00003 2.04709 R11 2.64682 0.00004 0.00015 0.00001 0.00015 2.64697 R12 2.04964 -0.00001 -0.00001 -0.00002 -0.00003 2.04961 R13 2.64265 0.00001 0.00002 0.00000 0.00002 2.64268 R14 2.63371 -0.00004 -0.00050 0.00013 -0.00037 2.63334 R15 2.04689 -0.00001 -0.00001 -0.00000 -0.00001 2.04688 R16 1.90741 -0.00001 -0.00011 0.00000 -0.00011 1.90730 R17 1.90723 -0.00001 -0.00013 0.00002 -0.00011 1.90712 A1 1.95086 0.00004 0.00028 -0.00013 0.00015 1.95101 A2 1.96227 0.00000 -0.00013 0.00009 -0.00004 1.96223 A3 1.96142 0.00001 0.00001 0.00003 0.00004 1.96146 A4 1.85567 -0.00003 -0.00003 -0.00013 -0.00016 1.85552 A5 1.85815 -0.00003 0.00010 -0.00022 -0.00012 1.85803 A6 1.86841 0.00000 -0.00025 0.00035 0.00010 1.86851 A7 2.08957 0.00003 0.00016 0.00005 0.00021 2.08978 A8 2.07856 -0.00001 -0.00009 -0.00004 -0.00013 2.07843 A9 2.11416 -0.00002 -0.00007 -0.00000 -0.00007 2.11408 A10 2.06915 0.00001 0.00001 -0.00001 0.00001 2.06916 A11 2.10376 0.00000 0.00005 -0.00000 0.00005 2.10381 A12 2.11025 -0.00001 -0.00007 0.00001 -0.00006 2.11019 A13 2.11054 0.00001 0.00002 0.00003 0.00005 2.11059 A14 2.08889 -0.00001 -0.00003 -0.00003 -0.00005 2.08884 A15 2.08375 -0.00000 0.00001 -0.00000 0.00000 2.08375 A16 2.10416 -0.00001 0.00004 -0.00006 -0.00002 2.10414 A17 2.09366 0.00000 -0.00001 0.00001 0.00000 2.09366 A18 2.08534 0.00001 -0.00003 0.00005 0.00002 2.08536 A19 2.06940 0.00001 -0.00012 0.00008 -0.00005 2.06936 A20 2.10848 -0.00000 0.00001 -0.00002 -0.00001 2.10846 A21 2.10402 -0.00000 0.00013 -0.00006 0.00006 2.10409 A22 2.09895 0.00001 0.00012 -0.00004 0.00008 2.09904 A23 2.09212 -0.00001 -0.00005 0.00001 -0.00004 2.09207 A24 2.09205 -0.00000 -0.00007 0.00003 -0.00004 2.09201 A25 2.01903 0.00000 0.00076 -0.00019 0.00057 2.01960 A26 2.01759 0.00001 0.00081 -0.00019 0.00062 2.01821 A27 1.95641 0.00001 0.00095 -0.00018 0.00077 1.95717 D1 -1.56132 -0.00001 -0.00191 -0.00052 -0.00243 -1.56375 D2 1.53531 -0.00001 -0.00176 -0.00056 -0.00231 1.53299 D3 2.63634 0.00000 -0.00198 -0.00033 -0.00231 2.63403 D4 -0.55022 -0.00000 -0.00183 -0.00036 -0.00219 -0.55242 D5 0.52680 -0.00001 -0.00157 -0.00088 -0.00245 0.52435 D6 -2.65976 -0.00001 -0.00142 -0.00091 -0.00233 -2.66209 D7 3.09733 0.00001 0.00019 0.00021 0.00040 3.09774 D8 -0.05095 0.00001 -0.00017 0.00053 0.00036 -0.05059 D9 0.00165 0.00001 0.00004 0.00024 0.00028 0.00193 D10 3.13655 0.00001 -0.00033 0.00057 0.00024 3.13679 D11 -3.09652 -0.00001 -0.00032 -0.00008 -0.00040 -3.09691 D12 0.05753 -0.00001 -0.00035 -0.00021 -0.00056 0.05698 D13 -0.00055 -0.00001 -0.00016 -0.00011 -0.00027 -0.00082 D14 -3.12969 -0.00001 -0.00019 -0.00024 -0.00043 -3.13011 D15 -0.00174 -0.00000 0.00008 -0.00009 -0.00001 -0.00175 D16 3.13832 -0.00000 0.00008 -0.00015 -0.00007 3.13825 D17 -3.13661 -0.00001 0.00045 -0.00042 0.00003 -3.13658 D18 0.00345 -0.00001 0.00045 -0.00048 -0.00003 0.00342 D19 0.00073 -0.00001 -0.00008 -0.00020 -0.00027 0.00046 D20 3.13454 -0.00000 0.00034 -0.00036 -0.00002 3.13452 D21 -3.13933 -0.00001 -0.00008 -0.00014 -0.00021 -3.13954 D22 -0.00553 -0.00000 0.00034 -0.00030 0.00004 -0.00548 D23 0.00040 0.00001 -0.00004 0.00033 0.00028 0.00068 D24 3.08785 0.00001 0.00012 0.00022 0.00035 3.08820 D25 -3.13344 0.00001 -0.00046 0.00049 0.00003 -3.13341 D26 -0.04599 0.00000 -0.00029 0.00039 0.00009 -0.04590 D27 -0.00049 -0.00000 0.00016 -0.00018 -0.00002 -0.00050 D28 3.12865 -0.00000 0.00019 -0.00005 0.00014 3.12879 D29 -3.08809 0.00000 -0.00000 -0.00007 -0.00007 -3.08816 D30 0.04105 0.00000 0.00003 0.00006 0.00008 0.04114 D31 2.76792 0.00002 0.00239 -0.00042 0.00197 2.76989 D32 0.43123 -0.00001 -0.00088 0.00030 -0.00059 0.43064 D33 -0.42889 0.00002 0.00255 -0.00052 0.00203 -0.42686 D34 -2.76557 -0.00001 -0.00072 0.00020 -0.00053 -2.76610 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005009 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-1.258364D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005463 0.012978 -0.015446 2 6 0 0.017897 -0.064812 1.485700 3 6 0 1.229866 -0.029372 2.168688 4 6 0 1.210186 -0.049532 3.558897 5 6 0 0.011398 -0.101658 4.254045 6 6 0 -1.209038 -0.135762 3.567478 7 6 0 -1.190456 -0.116918 2.169283 8 1 0 -2.121459 -0.154593 1.616962 9 7 0 -2.413577 -0.251960 4.258445 10 1 0 -3.235267 0.058683 3.761443 11 1 0 -2.401817 0.072381 5.214039 12 1 0 0.014625 -0.123377 5.338430 13 1 0 2.143103 -0.025743 4.108974 14 1 0 2.164680 0.006616 1.627138 15 9 0 -0.063590 1.295583 -0.452652 16 9 0 -1.053077 -0.629946 -0.556303 17 9 0 1.115846 -0.519514 -0.566736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503212 0.000000 3 C 2.504276 1.391617 0.000000 4 C 3.772425 2.391638 1.390494 0.000000 5 C 4.271034 2.768597 2.416320 1.386738 0.000000 6 C 3.786091 2.417478 2.813572 2.420776 1.400715 7 C 2.494020 1.389287 2.421905 2.774644 2.406433 8 H 2.686380 2.145259 3.398744 3.857721 3.392063 9 N 4.918139 3.692587 4.206103 3.696215 2.429632 10 H 4.976878 3.972069 4.741522 4.451381 3.287735 11 H 5.757260 4.446836 4.740637 3.975038 2.602977 12 H 5.355620 3.853176 3.396014 2.145124 1.084607 13 H 4.645627 3.376328 2.144464 1.083275 2.137984 14 H 2.712994 2.152622 1.080948 2.155436 3.398380 15 F 1.356832 2.369499 3.209355 4.418638 4.910285 16 F 1.351438 2.374055 3.605287 4.732242 4.954962 17 F 1.349228 2.371653 2.781327 4.153387 4.963299 6 7 8 9 10 6 C 0.000000 7 C 1.398445 0.000000 8 H 2.153458 1.083165 0.000000 9 N 1.393503 2.424635 2.659369 0.000000 10 H 2.044758 2.597511 2.425872 1.009298 0.000000 11 H 2.043822 3.282342 3.615118 1.009205 1.674771 12 H 2.152620 3.390538 4.291055 2.660651 3.616881 13 H 3.397377 3.857892 4.940974 4.564739 5.390247 14 H 3.894505 3.400900 4.289182 5.286877 5.806668 15 F 4.418398 3.184263 3.259008 5.487418 5.417384 16 F 4.156214 2.776849 2.467890 5.017532 4.886624 17 F 4.758579 3.600959 3.921970 5.984210 6.164384 11 12 13 14 15 11 H 0.000000 12 H 2.427548 0.000000 13 H 4.678365 2.459982 0.000000 14 H 5.807158 4.291075 2.482142 0.000000 15 F 6.250993 5.962901 5.236777 3.309403 0.000000 16 F 5.967345 6.012027 5.687305 3.940379 2.167370 17 F 6.792764 6.020016 4.812622 2.487960 2.167639 16 17 16 F 0.000000 17 F 2.171757 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.736593 -0.186376 -0.003049 2 6 0 -0.283111 0.195637 -0.036269 3 6 0 0.078019 1.539430 -0.016217 4 6 0 1.429900 1.864096 0.005775 5 6 0 2.400727 0.873884 0.009854 6 6 0 2.038171 -0.478969 -0.008721 7 6 0 0.678874 -0.806703 -0.032234 8 1 0 0.375048 -1.846041 -0.058906 9 7 0 3.008690 -1.477146 -0.068613 10 1 0 2.718839 -2.389516 0.251151 11 1 0 3.919437 -1.222312 0.283657 12 1 0 3.450850 1.144995 0.020469 13 1 0 1.731585 2.904437 0.018450 14 1 0 -0.678353 2.311628 -0.024037 15 9 0 -2.189458 -0.334296 1.267394 16 9 0 -1.975907 -1.359250 -0.630330 17 9 0 -2.525097 0.741417 -0.584321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1096309 0.7422837 0.6082869 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.1497427282 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 2.03D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164747/Gau-486992.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000377 -0.000019 0.000019 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.853662084 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 0.000006421 -0.000036504 -0.000018158 2 6 0.000018168 -0.000016495 -0.000000493 3 6 0.000011959 -0.000026183 0.000008307 4 6 -0.000007614 0.000006444 -0.000006254 5 6 -0.000002044 0.000005887 0.000020320 6 6 0.000020166 0.000014494 -0.000021320 7 6 -0.000023124 0.000003475 0.000009398 8 1 0.000002383 0.000004030 0.000000909 9 7 -0.000011416 -0.000007873 0.000009935 10 1 -0.000002029 0.000003123 -0.000002236 11 1 0.000001323 0.000004587 0.000002697 12 1 0.000001648 -0.000014565 -0.000005296 13 1 0.000003062 -0.000002647 0.000000465 14 1 -0.000003995 0.000015928 0.000000132 15 9 -0.000013994 0.000036185 -0.000015596 16 9 0.000028829 0.000004616 0.000010315 17 9 -0.000029743 0.000005498 0.000006877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036504 RMS 0.000014046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039277 RMS 0.000009074 Search for a local minimum. Step number 8 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.85D-07 DEPred=-1.26D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 6.69D-03 DXMaxT set to 5.45D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00241 0.01659 0.01846 0.02504 0.02590 Eigenvalues --- 0.02815 0.02832 0.02845 0.02866 0.02867 Eigenvalues --- 0.02959 0.03309 0.10695 0.11404 0.15870 Eigenvalues --- 0.15990 0.16000 0.16001 0.16003 0.16173 Eigenvalues --- 0.21958 0.22881 0.23574 0.24402 0.24958 Eigenvalues --- 0.25029 0.25183 0.30149 0.33223 0.33288 Eigenvalues --- 0.33363 0.34217 0.39272 0.44341 0.44471 Eigenvalues --- 0.46559 0.47351 0.48006 0.49331 0.50594 Eigenvalues --- 0.51492 0.55952 0.56269 0.56503 0.58854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.19592083D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.93155 -0.99575 0.06420 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00106102 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84066 0.00002 -0.00009 0.00006 -0.00003 2.84063 R2 2.56404 0.00004 -0.00001 0.00010 0.00008 2.56412 R3 2.55385 -0.00003 0.00005 -0.00007 -0.00002 2.55382 R4 2.54967 -0.00003 -0.00003 -0.00004 -0.00007 2.54960 R5 2.62977 0.00001 0.00003 -0.00003 0.00001 2.62978 R6 2.62537 0.00002 0.00012 -0.00005 0.00007 2.62544 R7 2.62765 0.00000 0.00009 -0.00004 0.00005 2.62770 R8 2.04270 -0.00000 -0.00003 -0.00000 -0.00003 2.04267 R9 2.62055 0.00000 -0.00000 -0.00001 -0.00001 2.62054 R10 2.04709 0.00000 -0.00002 0.00001 -0.00001 2.04708 R11 2.64697 0.00000 0.00013 -0.00006 0.00007 2.64704 R12 2.04961 -0.00000 -0.00003 0.00000 -0.00002 2.04959 R13 2.64268 -0.00000 0.00002 -0.00003 -0.00001 2.64267 R14 2.63334 0.00002 -0.00031 0.00014 -0.00017 2.63317 R15 2.04688 -0.00000 -0.00001 0.00000 -0.00001 2.04688 R16 1.90730 0.00000 -0.00009 0.00004 -0.00005 1.90724 R17 1.90712 0.00000 -0.00010 0.00004 -0.00005 1.90707 A1 1.95101 0.00001 0.00013 0.00000 0.00013 1.95115 A2 1.96223 -0.00001 -0.00003 -0.00007 -0.00010 1.96214 A3 1.96146 0.00001 0.00004 0.00000 0.00004 1.96150 A4 1.85552 -0.00000 -0.00014 0.00009 -0.00005 1.85546 A5 1.85803 0.00000 -0.00012 0.00019 0.00007 1.85809 A6 1.86851 -0.00001 0.00011 -0.00020 -0.00010 1.86841 A7 2.08978 0.00002 0.00018 -0.00000 0.00018 2.08996 A8 2.07843 -0.00001 -0.00011 -0.00003 -0.00014 2.07828 A9 2.11408 -0.00000 -0.00007 0.00003 -0.00004 2.11405 A10 2.06916 -0.00000 0.00001 -0.00001 -0.00000 2.06916 A11 2.10381 -0.00000 0.00004 -0.00003 0.00002 2.10383 A12 2.11019 0.00000 -0.00005 0.00004 -0.00002 2.11017 A13 2.11059 0.00001 0.00005 -0.00001 0.00004 2.11063 A14 2.08884 -0.00000 -0.00005 0.00002 -0.00004 2.08880 A15 2.08375 -0.00000 0.00000 -0.00001 -0.00001 2.08375 A16 2.10414 -0.00001 -0.00003 -0.00000 -0.00003 2.10411 A17 2.09366 0.00000 0.00000 0.00001 0.00001 2.09367 A18 2.08536 0.00000 0.00003 -0.00001 0.00002 2.08539 A19 2.06936 0.00001 -0.00003 0.00003 -0.00001 2.06935 A20 2.10846 -0.00000 -0.00001 -0.00002 -0.00003 2.10843 A21 2.10409 -0.00000 0.00005 -0.00001 0.00003 2.10412 A22 2.09904 -0.00000 0.00007 -0.00003 0.00004 2.09907 A23 2.09207 -0.00000 -0.00004 0.00001 -0.00002 2.09205 A24 2.09201 0.00000 -0.00003 0.00002 -0.00001 2.09200 A25 2.01960 -0.00000 0.00048 -0.00023 0.00025 2.01985 A26 2.01821 -0.00000 0.00052 -0.00024 0.00028 2.01849 A27 1.95717 0.00000 0.00065 -0.00029 0.00037 1.95754 D1 -1.56375 -0.00001 -0.00215 -0.00031 -0.00246 -1.56621 D2 1.53299 -0.00001 -0.00206 -0.00040 -0.00245 1.53054 D3 2.63403 -0.00001 -0.00203 -0.00038 -0.00242 2.63161 D4 -0.55242 -0.00001 -0.00194 -0.00047 -0.00241 -0.55482 D5 0.52435 0.00001 -0.00218 -0.00007 -0.00225 0.52210 D6 -2.66209 0.00000 -0.00209 -0.00015 -0.00224 -2.66433 D7 3.09774 0.00000 0.00037 -0.00016 0.00021 3.09794 D8 -0.05059 0.00001 0.00036 -0.00001 0.00035 -0.05024 D9 0.00193 0.00000 0.00027 -0.00007 0.00020 0.00213 D10 3.13679 0.00001 0.00027 0.00008 0.00035 3.13713 D11 -3.09691 0.00000 -0.00035 0.00020 -0.00015 -3.09706 D12 0.05698 -0.00000 -0.00050 0.00021 -0.00029 0.05669 D13 -0.00082 -0.00000 -0.00025 0.00012 -0.00013 -0.00095 D14 -3.13011 -0.00000 -0.00040 0.00013 -0.00027 -3.13039 D15 -0.00175 -0.00000 -0.00002 -0.00002 -0.00003 -0.00179 D16 3.13825 -0.00000 -0.00008 -0.00001 -0.00009 3.13816 D17 -3.13658 -0.00001 -0.00001 -0.00017 -0.00018 -3.13676 D18 0.00342 -0.00001 -0.00007 -0.00016 -0.00023 0.00318 D19 0.00046 -0.00000 -0.00026 0.00006 -0.00020 0.00026 D20 3.13452 -0.00001 -0.00005 -0.00014 -0.00019 3.13433 D21 -3.13954 -0.00000 -0.00020 0.00006 -0.00015 -3.13969 D22 -0.00548 -0.00000 0.00001 -0.00015 -0.00013 -0.00562 D23 0.00068 0.00001 0.00029 -0.00001 0.00027 0.00095 D24 3.08820 0.00000 0.00032 -0.00006 0.00026 3.08846 D25 -3.13341 0.00001 0.00007 0.00019 0.00026 -3.13316 D26 -0.04590 0.00001 0.00011 0.00014 0.00025 -0.04565 D27 -0.00050 -0.00000 -0.00003 -0.00007 -0.00010 -0.00061 D28 3.12879 -0.00000 0.00012 -0.00008 0.00004 3.12883 D29 -3.08816 -0.00000 -0.00007 -0.00003 -0.00009 -3.08826 D30 0.04114 0.00000 0.00008 -0.00004 0.00005 0.04118 D31 2.76989 -0.00000 0.00168 -0.00064 0.00104 2.77093 D32 0.43064 0.00000 -0.00049 0.00035 -0.00014 0.43051 D33 -0.42686 -0.00000 0.00172 -0.00069 0.00103 -0.42582 D34 -2.76610 0.00000 -0.00045 0.00030 -0.00015 -2.76625 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005356 0.001800 NO RMS Displacement 0.001061 0.001200 YES Predicted change in Energy=-5.964016D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005423 0.012949 -0.015446 2 6 0 0.018034 -0.064772 1.485689 3 6 0 1.229983 -0.029656 2.168739 4 6 0 1.210234 -0.050012 3.558969 5 6 0 0.011437 -0.101974 4.254101 6 6 0 -1.209024 -0.135465 3.567469 7 6 0 -1.190375 -0.116512 2.169280 8 1 0 -2.121377 -0.153681 1.616930 9 7 0 -2.413543 -0.251176 4.258374 10 1 0 -3.235325 0.058940 3.761255 11 1 0 -2.401884 0.072881 5.214036 12 1 0 0.014648 -0.124027 5.338467 13 1 0 2.143146 -0.026561 4.109056 14 1 0 2.164819 0.006369 1.627262 15 9 0 -0.066425 1.295372 -0.452870 16 9 0 -1.051778 -0.632274 -0.556153 17 9 0 1.116791 -0.517345 -0.566773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503198 0.000000 3 C 2.504400 1.391621 0.000000 4 C 3.772529 2.391662 1.390520 0.000000 5 C 4.271097 2.768669 2.416365 1.386730 0.000000 6 C 3.786051 2.417535 2.813609 2.420781 1.400753 7 C 2.493936 1.389325 2.421916 2.774632 2.406459 8 H 2.686205 2.145276 3.398748 3.857706 3.392085 9 N 4.917996 3.692572 4.206058 3.696132 2.429569 10 H 4.976749 3.972134 4.741617 4.451493 3.287896 11 H 5.757273 4.446968 4.740760 3.975141 2.603108 12 H 5.355673 3.853235 3.396046 2.145115 1.084596 13 H 4.645744 3.376332 2.144461 1.083269 2.137968 14 H 2.713213 2.152625 1.080932 2.155436 3.398393 15 F 1.356876 2.369628 3.210795 4.419816 4.910623 16 F 1.351426 2.373958 3.604805 4.731803 4.954815 17 F 1.349189 2.371643 2.780949 4.153177 4.963382 6 7 8 9 10 6 C 0.000000 7 C 1.398442 0.000000 8 H 2.153445 1.083161 0.000000 9 N 1.393415 2.424580 2.659340 0.000000 10 H 2.044809 2.597497 2.425740 1.009271 0.000000 11 H 2.043895 3.282402 3.615133 1.009177 1.674930 12 H 2.152658 3.390559 4.291075 2.660616 3.617099 13 H 3.397384 3.857874 4.940953 4.564664 5.390384 14 H 3.894527 3.400914 4.289196 5.286821 5.806742 15 F 4.417687 3.183136 3.256787 5.486037 5.415676 16 F 4.156417 2.777265 2.468883 5.017899 4.887296 17 F 4.758908 3.601342 3.922568 5.984659 6.164807 11 12 13 14 15 11 H 0.000000 12 H 2.427732 0.000000 13 H 4.678480 2.459971 0.000000 14 H 5.807250 4.291070 2.482107 0.000000 15 F 6.250015 5.963293 5.238405 3.311636 0.000000 16 F 5.967840 6.011833 5.686705 3.939755 2.167351 17 F 6.793172 6.020073 4.812240 2.487254 2.167698 16 17 16 F 0.000000 17 F 2.171638 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.736596 -0.186267 -0.003042 2 6 0 -0.283148 0.195829 -0.036156 3 6 0 0.078150 1.539581 -0.016020 4 6 0 1.430099 1.864084 0.005807 5 6 0 2.400840 0.873797 0.009685 6 6 0 2.038114 -0.479053 -0.008686 7 6 0 0.678779 -0.806620 -0.032122 8 1 0 0.374836 -1.845925 -0.058602 9 7 0 3.008480 -1.477261 -0.068462 10 1 0 2.718513 -2.389843 0.250504 11 1 0 3.919365 -1.222687 0.283561 12 1 0 3.450980 1.144809 0.019997 13 1 0 1.731876 2.904393 0.018458 14 1 0 -0.678106 2.311873 -0.023517 15 9 0 -2.188919 -0.337323 1.267272 16 9 0 -1.976124 -1.357641 -0.633012 17 9 0 -2.525429 0.742753 -0.581812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1095831 0.7422879 0.6082885 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.1490770830 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 2.03D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164747/Gau-486992.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000391 -0.000026 0.000019 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.853662164 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 0.000002869 -0.000031599 -0.000033658 2 6 0.000018134 0.000002856 0.000033593 3 6 -0.000008208 -0.000019976 0.000008410 4 6 -0.000013660 0.000001442 -0.000009483 5 6 -0.000003533 0.000011207 -0.000007765 6 6 0.000050454 0.000012111 -0.000027605 7 6 -0.000002836 0.000011311 0.000002989 8 1 -0.000003788 -0.000002933 -0.000001940 9 7 -0.000024249 -0.000043127 0.000013611 10 1 -0.000008592 0.000017930 0.000000362 11 1 -0.000002055 0.000016318 0.000007429 12 1 -0.000000105 -0.000008989 0.000001295 13 1 0.000006482 -0.000002404 0.000003296 14 1 0.000002190 0.000006355 -0.000005308 15 9 -0.000005463 0.000012162 0.000005119 16 9 -0.000004259 0.000000963 0.000003845 17 9 -0.000003381 0.000016373 0.000005812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050454 RMS 0.000015571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041919 RMS 0.000008161 Search for a local minimum. Step number 9 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.93D-08 DEPred=-5.96D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 6.12D-03 DXMaxT set to 5.45D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.01618 0.01884 0.02208 0.02596 Eigenvalues --- 0.02824 0.02833 0.02846 0.02867 0.02872 Eigenvalues --- 0.02949 0.04073 0.10662 0.12754 0.15915 Eigenvalues --- 0.15984 0.16000 0.16001 0.16012 0.16196 Eigenvalues --- 0.21942 0.23100 0.23577 0.24066 0.24973 Eigenvalues --- 0.25045 0.25694 0.30179 0.33253 0.33294 Eigenvalues --- 0.33374 0.34903 0.39281 0.44337 0.44557 Eigenvalues --- 0.45342 0.46703 0.49289 0.49892 0.50578 Eigenvalues --- 0.54659 0.56121 0.56223 0.56528 0.61909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.31899479D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.55534 -1.55534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00170902 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84063 0.00002 -0.00004 0.00004 0.00000 2.84063 R2 2.56412 0.00001 0.00013 -0.00005 0.00008 2.56420 R3 2.55382 0.00000 -0.00004 0.00004 0.00001 2.55383 R4 2.54960 -0.00001 -0.00011 0.00002 -0.00010 2.54950 R5 2.62978 -0.00001 0.00001 -0.00002 -0.00001 2.62978 R6 2.62544 -0.00000 0.00011 -0.00003 0.00008 2.62553 R7 2.62770 -0.00001 0.00007 -0.00002 0.00005 2.62775 R8 2.04267 0.00000 -0.00005 0.00002 -0.00002 2.04264 R9 2.62054 -0.00001 -0.00002 -0.00000 -0.00002 2.62052 R10 2.04708 0.00001 -0.00002 0.00002 0.00000 2.04708 R11 2.64704 -0.00001 0.00011 -0.00004 0.00007 2.64711 R12 2.04959 0.00000 -0.00003 0.00001 -0.00002 2.04957 R13 2.64267 -0.00001 -0.00001 -0.00002 -0.00003 2.64265 R14 2.63317 0.00004 -0.00026 0.00014 -0.00012 2.63306 R15 2.04688 0.00000 -0.00001 0.00001 0.00000 2.04688 R16 1.90724 0.00001 -0.00008 0.00005 -0.00004 1.90721 R17 1.90707 0.00001 -0.00008 0.00004 -0.00004 1.90703 A1 1.95115 -0.00002 0.00021 -0.00017 0.00004 1.95119 A2 1.96214 -0.00000 -0.00015 0.00007 -0.00008 1.96206 A3 1.96150 0.00000 0.00007 0.00002 0.00009 1.96159 A4 1.85546 0.00001 -0.00008 -0.00002 -0.00010 1.85536 A5 1.85809 0.00000 0.00011 -0.00012 -0.00001 1.85808 A6 1.86841 0.00001 -0.00015 0.00021 0.00006 1.86847 A7 2.08996 0.00001 0.00028 -0.00002 0.00027 2.09023 A8 2.07828 -0.00002 -0.00022 -0.00001 -0.00024 2.07805 A9 2.11405 0.00001 -0.00006 0.00003 -0.00003 2.11401 A10 2.06916 -0.00000 -0.00000 -0.00000 -0.00001 2.06915 A11 2.10383 -0.00000 0.00003 -0.00002 0.00001 2.10385 A12 2.11017 0.00000 -0.00003 0.00002 -0.00001 2.11017 A13 2.11063 -0.00000 0.00007 -0.00002 0.00004 2.11067 A14 2.08880 0.00000 -0.00005 0.00002 -0.00004 2.08877 A15 2.08375 -0.00000 -0.00001 0.00000 -0.00001 2.08374 A16 2.10411 0.00000 -0.00005 0.00002 -0.00003 2.10408 A17 2.09367 0.00000 0.00002 -0.00000 0.00001 2.09368 A18 2.08539 -0.00000 0.00003 -0.00002 0.00002 2.08540 A19 2.06935 0.00000 -0.00001 0.00001 -0.00000 2.06935 A20 2.10843 -0.00000 -0.00004 0.00001 -0.00004 2.10840 A21 2.10412 -0.00000 0.00005 -0.00001 0.00004 2.10416 A22 2.09907 -0.00000 0.00006 -0.00002 0.00003 2.09911 A23 2.09205 0.00000 -0.00004 0.00002 -0.00002 2.09203 A24 2.09200 0.00000 -0.00002 0.00001 -0.00001 2.09199 A25 2.01985 -0.00000 0.00038 -0.00019 0.00019 2.02004 A26 2.01849 -0.00001 0.00044 -0.00022 0.00022 2.01871 A27 1.95754 -0.00001 0.00057 -0.00028 0.00029 1.95783 D1 -1.56621 -0.00001 -0.00382 -0.00008 -0.00391 -1.57011 D2 1.53054 -0.00001 -0.00381 -0.00011 -0.00392 1.52662 D3 2.63161 0.00000 -0.00376 0.00001 -0.00375 2.62786 D4 -0.55482 -0.00000 -0.00374 -0.00002 -0.00376 -0.55859 D5 0.52210 -0.00001 -0.00350 -0.00034 -0.00384 0.51827 D6 -2.66433 -0.00001 -0.00349 -0.00036 -0.00385 -2.66818 D7 3.09794 -0.00000 0.00032 -0.00009 0.00024 3.09818 D8 -0.05024 0.00000 0.00055 -0.00011 0.00044 -0.04981 D9 0.00213 -0.00000 0.00031 -0.00006 0.00026 0.00239 D10 3.13713 0.00000 0.00054 -0.00008 0.00046 3.13759 D11 -3.09706 0.00000 -0.00023 0.00008 -0.00015 -3.09721 D12 0.05669 0.00000 -0.00045 0.00018 -0.00027 0.05642 D13 -0.00095 0.00000 -0.00021 0.00006 -0.00015 -0.00110 D14 -3.13039 0.00000 -0.00043 0.00015 -0.00027 -3.13066 D15 -0.00179 -0.00000 -0.00005 -0.00001 -0.00007 -0.00185 D16 3.13816 -0.00000 -0.00014 0.00000 -0.00014 3.13802 D17 -3.13676 -0.00000 -0.00028 0.00001 -0.00027 -3.13702 D18 0.00318 -0.00000 -0.00036 0.00003 -0.00034 0.00284 D19 0.00026 0.00000 -0.00032 0.00009 -0.00023 0.00003 D20 3.13433 -0.00000 -0.00029 0.00002 -0.00028 3.13405 D21 -3.13969 0.00000 -0.00023 0.00007 -0.00016 -3.13985 D22 -0.00562 -0.00000 -0.00020 0.00000 -0.00020 -0.00582 D23 0.00095 0.00000 0.00042 -0.00009 0.00033 0.00128 D24 3.08846 0.00000 0.00041 -0.00011 0.00030 3.08876 D25 -3.13316 0.00000 0.00040 -0.00002 0.00038 -3.13278 D26 -0.04565 0.00000 0.00039 -0.00004 0.00035 -0.04530 D27 -0.00061 -0.00000 -0.00016 0.00002 -0.00014 -0.00075 D28 3.12883 -0.00000 0.00006 -0.00008 -0.00002 3.12881 D29 -3.08826 -0.00000 -0.00015 0.00004 -0.00011 -3.08837 D30 0.04118 -0.00000 0.00007 -0.00006 0.00001 0.04120 D31 2.77093 -0.00001 0.00162 -0.00064 0.00098 2.77191 D32 0.43051 0.00001 -0.00021 0.00027 0.00005 0.43056 D33 -0.42582 -0.00001 0.00160 -0.00066 0.00095 -0.42488 D34 -2.76625 0.00001 -0.00023 0.00025 0.00002 -2.76623 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008631 0.001800 NO RMS Displacement 0.001709 0.001200 NO Predicted change in Energy=-6.594590D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005346 0.012857 -0.015446 2 6 0 0.018232 -0.064806 1.485690 3 6 0 1.230149 -0.030176 2.168815 4 6 0 1.210302 -0.050779 3.559067 5 6 0 0.011481 -0.102430 4.254156 6 6 0 -1.208997 -0.135076 3.567439 7 6 0 -1.190258 -0.116007 2.169267 8 1 0 -2.121259 -0.152547 1.616872 9 7 0 -2.413546 -0.250109 4.258280 10 1 0 -3.235334 0.059705 3.761019 11 1 0 -2.401926 0.073813 5.213967 12 1 0 0.014651 -0.124938 5.338502 13 1 0 2.143209 -0.027834 4.109185 14 1 0 2.165018 0.005853 1.627421 15 9 0 -0.070992 1.295040 -0.452947 16 9 0 -1.049733 -0.635931 -0.556042 17 9 0 1.118440 -0.513582 -0.566859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503198 0.000000 3 C 2.504593 1.391618 0.000000 4 C 3.772680 2.391678 1.390547 0.000000 5 C 4.271163 2.768730 2.416406 1.386718 0.000000 6 C 3.785971 2.417583 2.813643 2.420782 1.400791 7 C 2.493801 1.389369 2.421928 2.774615 2.406476 8 H 2.685939 2.145304 3.398757 3.857691 3.392103 9 N 4.917817 3.692579 4.206037 3.696066 2.429523 10 H 4.976534 3.972193 4.741701 4.451592 3.288051 11 H 5.757207 4.447070 4.740858 3.975224 2.603235 12 H 5.355729 3.853283 3.396076 2.145103 1.084584 13 H 4.645933 3.376333 2.144463 1.083269 2.137953 14 H 2.713529 2.152619 1.080919 2.155446 3.398409 15 F 1.356919 2.369695 3.212911 4.421448 4.910859 16 F 1.351429 2.373900 3.604115 4.731203 4.954675 17 F 1.349138 2.371669 2.780300 4.152818 4.963526 6 7 8 9 10 6 C 0.000000 7 C 1.398428 0.000000 8 H 2.153425 1.083161 0.000000 9 N 1.393353 2.424540 2.659321 0.000000 10 H 2.044860 2.597477 2.425609 1.009252 0.000000 11 H 2.043959 3.282433 3.615122 1.009156 1.675060 12 H 2.152692 3.390566 4.291085 2.660580 3.617312 13 H 3.397393 3.857858 4.940938 4.564609 5.390511 14 H 3.894549 3.400930 4.289216 5.286794 5.806801 15 F 4.416309 3.181165 3.253191 5.483676 5.412635 16 F 4.156839 2.778017 2.470503 5.018620 4.888536 17 F 4.759480 3.602018 3.923605 5.985509 6.165593 11 12 13 14 15 11 H 0.000000 12 H 2.427933 0.000000 13 H 4.678582 2.459961 0.000000 14 H 5.807315 4.291073 2.482089 0.000000 15 F 6.248084 5.963602 5.240776 3.315067 0.000000 16 F 5.968682 6.011628 5.685860 3.938784 2.167305 17 F 6.793817 6.020189 4.811600 2.485961 2.167681 16 17 16 F 0.000000 17 F 2.171649 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.736603 -0.186141 -0.003102 2 6 0 -0.283193 0.196113 -0.036084 3 6 0 0.078321 1.539801 -0.015825 4 6 0 1.430354 1.864083 0.005822 5 6 0 2.400962 0.873683 0.009482 6 6 0 2.038009 -0.479148 -0.008657 7 6 0 0.678635 -0.806493 -0.032041 8 1 0 0.374534 -1.845756 -0.058360 9 7 0 3.008207 -1.477442 -0.068287 10 1 0 2.718057 -2.390195 0.249965 11 1 0 3.919175 -1.223146 0.283660 12 1 0 3.451133 1.144545 0.019396 13 1 0 1.732271 2.904352 0.018434 14 1 0 -0.677798 2.312214 -0.022905 15 9 0 -2.187812 -0.342126 1.267059 16 9 0 -1.976561 -1.355189 -0.637223 17 9 0 -2.526042 0.744948 -0.577585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1094900 0.7423085 0.6082908 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.1482480155 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 2.03D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164747/Gau-486992.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000618 -0.000052 0.000024 Ang= -0.07 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) = -624.853662250 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 0.000006872 0.000009177 -0.000035719 2 6 0.000015364 0.000010486 0.000057139 3 6 -0.000025700 -0.000011011 0.000001613 4 6 -0.000016080 -0.000004064 -0.000006538 5 6 -0.000002791 0.000012878 -0.000033355 6 6 0.000066892 0.000008377 -0.000030118 7 6 0.000016634 0.000016322 -0.000003658 8 1 -0.000008944 -0.000009412 -0.000004352 9 7 -0.000032103 -0.000071092 0.000014778 10 1 -0.000010629 0.000029494 0.000003844 11 1 -0.000004833 0.000024765 0.000009801 12 1 -0.000001709 -0.000000007 0.000008055 13 1 0.000006435 -0.000001559 0.000004006 14 1 0.000005125 -0.000006726 -0.000007960 15 9 -0.000007043 0.000004073 0.000018981 16 9 -0.000010313 -0.000012616 0.000001006 17 9 0.000002822 0.000000915 0.000002476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071092 RMS 0.000021054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057005 RMS 0.000011972 Search for a local minimum. Step number 10 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -8.62D-08 DEPred=-6.59D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 9.60D-03 DXMaxT set to 5.45D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.01543 0.01805 0.02198 0.02610 Eigenvalues --- 0.02824 0.02834 0.02847 0.02867 0.02875 Eigenvalues --- 0.02928 0.05044 0.10650 0.12700 0.15910 Eigenvalues --- 0.15976 0.16000 0.16002 0.16020 0.16222 Eigenvalues --- 0.21989 0.23071 0.23831 0.23885 0.24975 Eigenvalues --- 0.25051 0.26286 0.29791 0.33278 0.33311 Eigenvalues --- 0.33406 0.34697 0.39506 0.43654 0.44446 Eigenvalues --- 0.45494 0.46749 0.49142 0.49948 0.50636 Eigenvalues --- 0.55587 0.56082 0.56460 0.57144 0.63674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.03632674D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.78719 -1.78719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00310116 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84063 0.00001 0.00000 0.00004 0.00004 2.84067 R2 2.56420 -0.00000 0.00015 0.00000 0.00015 2.56435 R3 2.55383 0.00001 0.00001 -0.00001 0.00001 2.55384 R4 2.54950 0.00000 -0.00017 0.00001 -0.00017 2.54933 R5 2.62978 -0.00003 -0.00001 -0.00004 -0.00005 2.62973 R6 2.62553 -0.00002 0.00015 -0.00005 0.00010 2.62563 R7 2.62775 -0.00001 0.00009 -0.00003 0.00006 2.62782 R8 2.04264 0.00001 -0.00004 0.00001 -0.00003 2.04261 R9 2.62052 -0.00001 -0.00004 -0.00002 -0.00006 2.62046 R10 2.04708 0.00001 0.00000 0.00001 0.00001 2.04709 R11 2.64711 -0.00002 0.00013 -0.00006 0.00007 2.64718 R12 2.04957 0.00001 -0.00004 0.00002 -0.00002 2.04955 R13 2.64265 -0.00002 -0.00005 -0.00003 -0.00008 2.64257 R14 2.63306 0.00006 -0.00021 0.00013 -0.00007 2.63298 R15 2.04688 0.00001 0.00000 0.00002 0.00002 2.04690 R16 1.90721 0.00002 -0.00006 0.00004 -0.00002 1.90719 R17 1.90703 0.00002 -0.00007 0.00005 -0.00002 1.90701 A1 1.95119 -0.00003 0.00007 -0.00003 0.00004 1.95122 A2 1.96206 -0.00001 -0.00014 -0.00004 -0.00017 1.96189 A3 1.96159 0.00000 0.00015 0.00001 0.00016 1.96175 A4 1.85536 0.00002 -0.00018 0.00005 -0.00013 1.85523 A5 1.85808 0.00002 -0.00002 0.00011 0.00009 1.85817 A6 1.86847 0.00001 0.00011 -0.00009 0.00002 1.86849 A7 2.09023 0.00001 0.00048 -0.00002 0.00047 2.09070 A8 2.07805 -0.00002 -0.00042 -0.00002 -0.00044 2.07761 A9 2.11401 0.00001 -0.00006 0.00003 -0.00003 2.11398 A10 2.06915 -0.00001 -0.00001 -0.00000 -0.00002 2.06914 A11 2.10385 -0.00000 0.00002 -0.00002 0.00001 2.10385 A12 2.11017 0.00001 -0.00001 0.00002 0.00001 2.11018 A13 2.11067 -0.00001 0.00007 -0.00002 0.00005 2.11073 A14 2.08877 0.00000 -0.00006 0.00002 -0.00004 2.08873 A15 2.08374 0.00000 -0.00001 0.00000 -0.00001 2.08373 A16 2.10408 0.00001 -0.00005 0.00001 -0.00004 2.10404 A17 2.09368 -0.00000 0.00003 -0.00000 0.00003 2.09371 A18 2.08540 -0.00001 0.00003 -0.00001 0.00001 2.08541 A19 2.06935 -0.00000 -0.00001 0.00001 0.00001 2.06935 A20 2.10840 0.00000 -0.00007 -0.00000 -0.00007 2.10833 A21 2.10416 0.00000 0.00007 -0.00001 0.00006 2.10422 A22 2.09911 -0.00001 0.00006 -0.00003 0.00003 2.09913 A23 2.09203 0.00000 -0.00003 0.00002 -0.00002 2.09201 A24 2.09199 0.00000 -0.00002 0.00001 -0.00001 2.09198 A25 2.02004 -0.00001 0.00035 -0.00023 0.00012 2.02016 A26 2.01871 -0.00001 0.00039 -0.00024 0.00015 2.01886 A27 1.95783 -0.00001 0.00051 -0.00031 0.00020 1.95803 D1 -1.57011 -0.00001 -0.00698 -0.00012 -0.00710 -1.57721 D2 1.52662 -0.00001 -0.00700 -0.00017 -0.00718 1.51945 D3 2.62786 -0.00000 -0.00670 -0.00013 -0.00684 2.62102 D4 -0.55859 -0.00000 -0.00672 -0.00019 -0.00691 -0.56550 D5 0.51827 -0.00001 -0.00686 0.00001 -0.00685 0.51142 D6 -2.66818 -0.00001 -0.00688 -0.00005 -0.00692 -2.67511 D7 3.09818 -0.00001 0.00043 -0.00021 0.00022 3.09840 D8 -0.04981 -0.00001 0.00078 -0.00024 0.00054 -0.04926 D9 0.00239 -0.00001 0.00046 -0.00015 0.00031 0.00269 D10 3.13759 -0.00000 0.00081 -0.00018 0.00063 3.13822 D11 -3.09721 0.00000 -0.00026 0.00017 -0.00009 -3.09729 D12 0.05642 0.00001 -0.00048 0.00026 -0.00022 0.05620 D13 -0.00110 0.00000 -0.00027 0.00012 -0.00015 -0.00125 D14 -3.13066 0.00001 -0.00049 0.00021 -0.00028 -3.13095 D15 -0.00185 0.00000 -0.00012 0.00002 -0.00009 -0.00194 D16 3.13802 0.00000 -0.00025 0.00006 -0.00018 3.13783 D17 -3.13702 0.00000 -0.00048 0.00006 -0.00042 -3.13744 D18 0.00284 0.00000 -0.00060 0.00009 -0.00051 0.00234 D19 0.00003 0.00000 -0.00041 0.00014 -0.00027 -0.00025 D20 3.13405 0.00000 -0.00049 0.00008 -0.00041 3.13365 D21 -3.13985 0.00000 -0.00028 0.00010 -0.00018 -3.14003 D22 -0.00582 -0.00000 -0.00036 0.00005 -0.00032 -0.00614 D23 0.00128 -0.00001 0.00059 -0.00017 0.00042 0.00171 D24 3.08876 -0.00000 0.00054 -0.00017 0.00037 3.08913 D25 -3.13278 -0.00000 0.00067 -0.00012 0.00056 -3.13222 D26 -0.04530 0.00000 0.00062 -0.00012 0.00050 -0.04480 D27 -0.00075 0.00000 -0.00025 0.00004 -0.00021 -0.00096 D28 3.12881 -0.00000 -0.00003 -0.00005 -0.00008 3.12873 D29 -3.08837 -0.00000 -0.00020 0.00004 -0.00015 -3.08852 D30 0.04120 -0.00000 0.00002 -0.00004 -0.00002 0.04117 D31 2.77191 -0.00002 0.00175 -0.00077 0.00098 2.77289 D32 0.43056 0.00001 0.00009 0.00026 0.00035 0.43091 D33 -0.42488 -0.00002 0.00169 -0.00077 0.00092 -0.42395 D34 -2.76623 0.00002 0.00004 0.00026 0.00029 -2.76593 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.015785 0.001800 NO RMS Displacement 0.003101 0.001200 NO Predicted change in Energy=-1.018186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005216 0.012795 -0.015431 2 6 0 0.018586 -0.064945 1.485718 3 6 0 1.230431 -0.031211 2.168962 4 6 0 1.210407 -0.052166 3.559239 5 6 0 0.011532 -0.103177 4.254220 6 6 0 -1.208938 -0.134477 3.567353 7 6 0 -1.190042 -0.115246 2.169227 8 1 0 -2.121036 -0.150831 1.616739 9 7 0 -2.413594 -0.248423 4.258109 10 1 0 -3.235224 0.061447 3.760641 11 1 0 -2.401914 0.075574 5.213756 12 1 0 0.014600 -0.126356 5.338541 13 1 0 2.143296 -0.030091 4.109436 14 1 0 2.165357 0.004707 1.627689 15 9 0 -0.079345 1.294567 -0.452870 16 9 0 -1.045929 -0.642476 -0.555877 17 9 0 1.121382 -0.506635 -0.567066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503220 0.000000 3 C 2.504927 1.391592 0.000000 4 C 3.772926 2.391671 1.390580 0.000000 5 C 4.271231 2.768775 2.416443 1.386687 0.000000 6 C 3.785789 2.417613 2.813661 2.420758 1.400827 7 C 2.493545 1.389423 2.421932 2.774575 2.406475 8 H 2.685461 2.145350 3.398764 3.857662 3.392113 9 N 4.917522 3.692603 4.206024 3.695987 2.429475 10 H 4.976097 3.972220 4.741741 4.451640 3.288183 11 H 5.756962 4.447115 4.740898 3.975249 2.603341 12 H 5.355789 3.853315 3.396106 2.145081 1.084573 13 H 4.646262 3.376315 2.144473 1.083276 2.137925 14 H 2.714059 2.152587 1.080903 2.155470 3.398421 15 F 1.356998 2.369807 3.216707 4.424271 4.911074 16 F 1.351432 2.373783 3.602806 4.730085 4.954403 17 F 1.349049 2.371744 2.779167 4.152212 4.963804 6 7 8 9 10 6 C 0.000000 7 C 1.398385 0.000000 8 H 2.153389 1.083171 0.000000 9 N 1.393314 2.424509 2.659314 0.000000 10 H 2.044891 2.597419 2.425447 1.009242 0.000000 11 H 2.044005 3.282408 3.615064 1.009144 1.675156 12 H 2.152724 3.390551 4.291078 2.660519 3.617512 13 H 3.397385 3.857824 4.940916 4.564540 5.390595 14 H 3.894552 3.400934 4.289228 5.286773 5.806804 15 F 4.413654 3.177517 3.246685 5.479312 5.406832 16 F 4.157603 2.779377 2.473425 5.019985 4.890894 17 F 4.760495 3.603216 3.925414 5.987073 6.166991 11 12 13 14 15 11 H 0.000000 12 H 2.428144 0.000000 13 H 4.678635 2.459942 0.000000 14 H 5.807311 4.291079 2.482088 0.000000 15 F 6.244272 5.963916 5.244949 3.321318 0.000000 16 F 5.970173 6.011262 5.684305 3.936898 2.167263 17 F 6.794887 6.020447 4.810517 2.483608 2.167744 16 17 16 F 0.000000 17 F 2.171592 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.736616 -0.185906 -0.003152 2 6 0 -0.283257 0.196630 -0.036040 3 6 0 0.078624 1.540190 -0.015592 4 6 0 1.430788 1.864079 0.005853 5 6 0 2.401135 0.873466 0.009242 6 6 0 2.037783 -0.479298 -0.008643 7 6 0 0.678358 -0.806254 -0.032015 8 1 0 0.373973 -1.845448 -0.058216 9 7 0 3.007731 -1.477791 -0.068103 10 1 0 2.717234 -2.390661 0.249465 11 1 0 3.918714 -1.223871 0.284044 12 1 0 3.451373 1.144044 0.018616 13 1 0 1.732973 2.904277 0.018433 14 1 0 -0.677272 2.312803 -0.022072 15 9 0 -2.185632 -0.350834 1.266741 16 9 0 -1.977397 -1.350672 -0.644801 17 9 0 -2.527194 0.748834 -0.569881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1093131 0.7423535 0.6083073 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.1485963990 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 2.03D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164747/Gau-486992.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001120 -0.000101 0.000041 Ang= -0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.853662379 A.U. after 9 cycles NFock= 9 Conv=0.97D-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 0.000007512 0.000054274 -0.000023320 2 6 0.000016972 0.000030199 0.000063033 3 6 -0.000039905 0.000005525 -0.000015169 4 6 -0.000006612 -0.000012884 0.000007470 5 6 0.000002616 0.000009768 -0.000053976 6 6 0.000064865 0.000000141 -0.000026071 7 6 0.000032346 0.000020409 -0.000013963 8 1 -0.000013121 -0.000015120 -0.000005479 9 7 -0.000038566 -0.000091744 0.000014686 10 1 -0.000010420 0.000038053 0.000008890 11 1 -0.000007559 0.000029235 0.000009431 12 1 -0.000003382 0.000014354 0.000014065 13 1 0.000003220 -0.000000240 0.000002308 14 1 0.000007211 -0.000024660 -0.000008768 15 9 -0.000000884 -0.000028380 0.000037758 16 9 -0.000034282 -0.000026072 -0.000008856 17 9 0.000019990 -0.000002858 -0.000002038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091744 RMS 0.000027770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067654 RMS 0.000016893 Search for a local minimum. Step number 11 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.29D-07 DEPred=-1.02D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.72D-02 DXMaxT set to 5.45D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.01491 0.01746 0.02250 0.02620 Eigenvalues --- 0.02824 0.02836 0.02848 0.02867 0.02877 Eigenvalues --- 0.02887 0.05399 0.10636 0.12915 0.15879 Eigenvalues --- 0.15976 0.16000 0.16002 0.16022 0.16220 Eigenvalues --- 0.22063 0.22989 0.23776 0.24050 0.24978 Eigenvalues --- 0.25055 0.25976 0.29695 0.33280 0.33323 Eigenvalues --- 0.33430 0.34181 0.39843 0.42803 0.44445 Eigenvalues --- 0.45520 0.46729 0.49057 0.50411 0.50855 Eigenvalues --- 0.55682 0.55789 0.56396 0.58906 0.62633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.87373444D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.54214 -1.54214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00480407 RMS(Int)= 0.00002089 Iteration 2 RMS(Cart)= 0.00002197 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84067 -0.00000 0.00006 0.00004 0.00010 2.84078 R2 2.56435 -0.00004 0.00023 -0.00006 0.00017 2.56452 R3 2.55384 0.00004 0.00001 0.00006 0.00007 2.55390 R4 2.54933 0.00002 -0.00026 0.00004 -0.00022 2.54911 R5 2.62973 -0.00004 -0.00008 -0.00004 -0.00012 2.62961 R6 2.62563 -0.00003 0.00016 -0.00004 0.00011 2.62574 R7 2.62782 -0.00001 0.00010 -0.00002 0.00007 2.62789 R8 2.04261 0.00001 -0.00005 0.00003 -0.00002 2.04259 R9 2.62046 -0.00002 -0.00009 -0.00002 -0.00011 2.62035 R10 2.04709 0.00000 0.00002 0.00002 0.00004 2.04713 R11 2.64718 -0.00002 0.00010 -0.00004 0.00006 2.64724 R12 2.04955 0.00001 -0.00003 0.00002 -0.00001 2.04954 R13 2.64257 -0.00002 -0.00012 -0.00002 -0.00015 2.64242 R14 2.63298 0.00007 -0.00011 0.00013 0.00002 2.63300 R15 2.04690 0.00001 0.00003 0.00002 0.00005 2.04695 R16 1.90719 0.00002 -0.00003 0.00005 0.00001 1.90720 R17 1.90701 0.00002 -0.00004 0.00004 0.00001 1.90702 A1 1.95122 -0.00004 0.00006 -0.00011 -0.00005 1.95117 A2 1.96189 -0.00001 -0.00027 0.00002 -0.00024 1.96164 A3 1.96175 -0.00000 0.00025 0.00000 0.00025 1.96200 A4 1.85523 0.00002 -0.00020 0.00005 -0.00015 1.85507 A5 1.85817 0.00002 0.00013 0.00001 0.00014 1.85831 A6 1.86849 0.00001 0.00002 0.00004 0.00006 1.86855 A7 2.09070 -0.00000 0.00072 -0.00003 0.00069 2.09139 A8 2.07761 -0.00002 -0.00068 -0.00001 -0.00069 2.07692 A9 2.11398 0.00002 -0.00005 0.00004 -0.00000 2.11398 A10 2.06914 -0.00001 -0.00003 -0.00001 -0.00004 2.06910 A11 2.10385 -0.00000 0.00001 -0.00001 -0.00000 2.10385 A12 2.11018 0.00001 0.00002 0.00002 0.00004 2.11022 A13 2.11073 -0.00001 0.00008 -0.00003 0.00005 2.11077 A14 2.08873 0.00001 -0.00007 0.00002 -0.00004 2.08868 A15 2.08373 0.00001 -0.00001 0.00001 -0.00000 2.08373 A16 2.10404 0.00001 -0.00006 0.00004 -0.00003 2.10401 A17 2.09371 -0.00000 0.00004 -0.00001 0.00003 2.09374 A18 2.08541 -0.00001 0.00002 -0.00003 -0.00001 2.08541 A19 2.06935 -0.00001 0.00001 -0.00001 0.00000 2.06935 A20 2.10833 0.00000 -0.00010 0.00001 -0.00009 2.10824 A21 2.10422 0.00001 0.00009 -0.00000 0.00008 2.10430 A22 2.09913 -0.00001 0.00004 -0.00003 0.00002 2.09915 A23 2.09201 0.00001 -0.00003 0.00002 -0.00001 2.09200 A24 2.09198 0.00000 -0.00002 0.00001 -0.00001 2.09197 A25 2.02016 -0.00001 0.00018 -0.00018 0.00000 2.02017 A26 2.01886 -0.00001 0.00023 -0.00021 0.00002 2.01888 A27 1.95803 -0.00002 0.00032 -0.00029 0.00002 1.95805 D1 -1.57721 -0.00001 -0.01095 -0.00004 -0.01099 -1.58821 D2 1.51945 -0.00000 -0.01106 -0.00005 -0.01112 1.50833 D3 2.62102 -0.00000 -0.01054 -0.00005 -0.01059 2.61044 D4 -0.56550 0.00000 -0.01066 -0.00005 -0.01071 -0.57621 D5 0.51142 -0.00001 -0.01056 -0.00011 -0.01067 0.50074 D6 -2.67511 -0.00001 -0.01068 -0.00012 -0.01080 -2.68590 D7 3.09840 -0.00001 0.00034 -0.00023 0.00011 3.09851 D8 -0.04926 -0.00001 0.00084 -0.00033 0.00051 -0.04876 D9 0.00269 -0.00001 0.00047 -0.00022 0.00026 0.00295 D10 3.13822 -0.00002 0.00097 -0.00032 0.00065 3.13887 D11 -3.09729 0.00000 -0.00014 0.00015 0.00001 -3.09729 D12 0.05620 0.00001 -0.00034 0.00027 -0.00007 0.05612 D13 -0.00125 0.00001 -0.00023 0.00013 -0.00010 -0.00135 D14 -3.13095 0.00001 -0.00044 0.00026 -0.00018 -3.13113 D15 -0.00194 0.00000 -0.00014 0.00005 -0.00010 -0.00204 D16 3.13783 0.00000 -0.00029 0.00010 -0.00018 3.13765 D17 -3.13744 0.00001 -0.00064 0.00015 -0.00049 -3.13793 D18 0.00234 0.00001 -0.00079 0.00021 -0.00058 0.00176 D19 -0.00025 0.00001 -0.00042 0.00020 -0.00022 -0.00047 D20 3.13365 0.00001 -0.00063 0.00018 -0.00046 3.13319 D21 -3.14003 0.00001 -0.00028 0.00015 -0.00014 -3.14016 D22 -0.00614 0.00000 -0.00049 0.00012 -0.00037 -0.00651 D23 0.00171 -0.00001 0.00065 -0.00028 0.00037 0.00208 D24 3.08913 -0.00001 0.00057 -0.00023 0.00034 3.08947 D25 -3.13222 -0.00001 0.00086 -0.00025 0.00061 -3.13162 D26 -0.04480 -0.00001 0.00078 -0.00020 0.00057 -0.04423 D27 -0.00096 0.00000 -0.00033 0.00011 -0.00022 -0.00118 D28 3.12873 -0.00000 -0.00013 -0.00001 -0.00013 3.12860 D29 -3.08852 0.00000 -0.00024 0.00006 -0.00017 -3.08870 D30 0.04117 -0.00000 -0.00003 -0.00006 -0.00009 0.04108 D31 2.77289 -0.00003 0.00151 -0.00076 0.00075 2.77364 D32 0.43091 0.00002 0.00054 0.00015 0.00069 0.43160 D33 -0.42395 -0.00002 0.00142 -0.00071 0.00071 -0.42324 D34 -2.76593 0.00002 0.00045 0.00020 0.00065 -2.76528 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.024439 0.001800 NO RMS Displacement 0.004804 0.001200 NO Predicted change in Energy=-1.437074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005015 0.012778 -0.015394 2 6 0 0.019122 -0.065234 1.485787 3 6 0 1.230850 -0.032947 2.169179 4 6 0 1.210557 -0.054310 3.559485 5 6 0 0.011588 -0.104194 4.254269 6 6 0 -1.208849 -0.133654 3.567192 7 6 0 -1.189712 -0.114208 2.169151 8 1 0 -2.120694 -0.148511 1.616507 9 7 0 -2.413714 -0.246065 4.257851 10 1 0 -3.234974 0.064415 3.760137 11 1 0 -2.401828 0.078298 5.213376 12 1 0 0.014468 -0.128139 5.338570 13 1 0 2.143418 -0.033527 4.109821 14 1 0 2.165865 0.002549 1.628056 15 9 0 -0.092278 1.293872 -0.452450 16 9 0 -1.039962 -0.652444 -0.555732 17 9 0 1.125912 -0.495626 -0.567420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503274 0.000000 3 C 2.505419 1.391529 0.000000 4 C 3.773274 2.391623 1.390619 0.000000 5 C 4.271270 2.768766 2.416459 1.386628 0.000000 6 C 3.785477 2.417610 2.813665 2.420719 1.400859 7 C 2.493138 1.389483 2.421926 2.774511 2.406437 8 H 2.684726 2.145422 3.398772 3.857625 3.392105 9 N 4.917100 3.692658 4.206045 3.695920 2.429451 10 H 4.975423 3.972230 4.741752 4.451641 3.288276 11 H 5.756494 4.447080 4.740872 3.975207 2.603415 12 H 5.355827 3.853299 3.396128 2.145046 1.084570 13 H 4.646753 3.376269 2.144498 1.083296 2.137886 14 H 2.714831 2.152520 1.080892 2.155520 3.398425 15 F 1.357086 2.369882 3.222430 4.428386 4.911067 16 F 1.351467 2.373663 3.600765 4.728385 4.954033 17 F 1.348932 2.371895 2.777419 4.151298 4.964234 6 7 8 9 10 6 C 0.000000 7 C 1.398308 0.000000 8 H 2.153336 1.083199 0.000000 9 N 1.393322 2.424507 2.659337 0.000000 10 H 2.044907 2.597352 2.425305 1.009249 0.000000 11 H 2.044027 3.282315 3.614961 1.009149 1.675180 12 H 2.152746 3.390496 4.291047 2.660438 3.617652 13 H 3.397376 3.857780 4.940899 4.564487 5.390638 14 H 3.894546 3.400928 4.289235 5.286792 5.806777 15 F 4.409318 3.171726 3.236592 5.472423 5.397592 16 F 4.158867 2.781567 2.478014 5.022243 4.894762 17 F 4.762053 3.605054 3.928165 5.989530 6.169175 11 12 13 14 15 11 H 0.000000 12 H 2.428329 0.000000 13 H 4.678633 2.459920 0.000000 14 H 5.807244 4.291096 2.482128 0.000000 15 F 6.238047 5.964011 5.251156 3.330950 0.000000 16 F 5.972544 6.010784 5.681932 3.933863 2.167237 17 F 6.796466 6.020887 4.808892 2.479879 2.167834 16 17 16 F 0.000000 17 F 2.171575 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.736634 -0.185572 -0.003205 2 6 0 -0.283337 0.197416 -0.036071 3 6 0 0.079052 1.540770 -0.015426 4 6 0 1.431396 1.864088 0.005870 5 6 0 2.401326 0.873147 0.009036 6 6 0 2.037410 -0.479502 -0.008664 7 6 0 0.677929 -0.805885 -0.032080 8 1 0 0.373122 -1.844985 -0.058266 9 7 0 3.007043 -1.478324 -0.067943 10 1 0 2.716038 -2.391219 0.249111 11 1 0 3.917937 -1.224859 0.284775 12 1 0 3.451676 1.143292 0.017869 13 1 0 1.733989 2.904189 0.018429 14 1 0 -0.676544 2.313666 -0.021276 15 9 0 -2.182011 -0.364242 1.266205 16 9 0 -1.978789 -1.343665 -0.656384 17 9 0 -2.529019 0.754731 -0.557799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1090195 0.7424372 0.6083414 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.1503349472 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 2.03D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164747/Gau-486992.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001722 -0.000167 0.000057 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.853662554 A.U. after 11 cycles NFock= 11 Conv=0.14D-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 0.000010054 0.000105938 0.000013713 2 6 0.000017377 0.000048872 0.000032828 3 6 -0.000038965 0.000027055 -0.000042688 4 6 0.000020693 -0.000023073 0.000034250 5 6 0.000008796 -0.000001479 -0.000055023 6 6 0.000036575 -0.000005886 -0.000013869 7 6 0.000034384 0.000018066 -0.000026046 8 1 -0.000012300 -0.000017121 -0.000003624 9 7 -0.000040895 -0.000096183 0.000012612 10 1 -0.000002502 0.000039430 0.000014517 11 1 -0.000007857 0.000026054 0.000003704 12 1 -0.000004046 0.000031509 0.000015777 13 1 -0.000007865 0.000001407 -0.000004161 14 1 0.000002597 -0.000042783 -0.000003676 15 9 0.000002694 -0.000068113 0.000048471 16 9 -0.000046074 -0.000034259 -0.000018496 17 9 0.000027334 -0.000009436 -0.000008291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105938 RMS 0.000033472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080811 RMS 0.000020180 Search for a local minimum. Step number 12 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.76D-07 DEPred=-1.44D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.66D-02 DXMaxT set to 5.45D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.01433 0.01710 0.02299 0.02632 Eigenvalues --- 0.02813 0.02836 0.02837 0.02851 0.02867 Eigenvalues --- 0.02879 0.05171 0.10636 0.12921 0.15861 Eigenvalues --- 0.15978 0.16000 0.16002 0.16018 0.16209 Eigenvalues --- 0.22115 0.22886 0.23733 0.24044 0.24968 Eigenvalues --- 0.25029 0.25079 0.30217 0.33260 0.33302 Eigenvalues --- 0.33367 0.34380 0.39897 0.42908 0.44451 Eigenvalues --- 0.45703 0.46728 0.48938 0.50463 0.51075 Eigenvalues --- 0.55190 0.55699 0.56364 0.58597 0.63625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.32406261D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.19295 -1.19295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00573932 RMS(Int)= 0.00002990 Iteration 2 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84078 -0.00004 0.00012 -0.00001 0.00011 2.84089 R2 2.56452 -0.00008 0.00020 -0.00009 0.00011 2.56464 R3 2.55390 0.00006 0.00008 0.00005 0.00013 2.55403 R4 2.54911 0.00003 -0.00026 0.00004 -0.00022 2.54889 R5 2.62961 -0.00004 -0.00014 -0.00004 -0.00018 2.62943 R6 2.62574 -0.00003 0.00013 -0.00003 0.00010 2.62584 R7 2.62789 0.00001 0.00009 -0.00000 0.00009 2.62798 R8 2.04259 0.00000 -0.00003 0.00002 -0.00001 2.04258 R9 2.62035 -0.00001 -0.00013 -0.00001 -0.00014 2.62021 R10 2.04713 -0.00001 0.00005 0.00000 0.00005 2.04718 R11 2.64724 -0.00000 0.00007 -0.00002 0.00006 2.64730 R12 2.04954 0.00002 -0.00001 0.00003 0.00002 2.04956 R13 2.64242 -0.00000 -0.00018 -0.00001 -0.00018 2.64223 R14 2.63300 0.00006 0.00002 0.00011 0.00013 2.63313 R15 2.04695 0.00001 0.00006 0.00002 0.00008 2.04703 R16 1.90720 0.00001 0.00002 0.00003 0.00005 1.90725 R17 1.90702 0.00001 0.00001 0.00003 0.00004 1.90706 A1 1.95117 -0.00004 -0.00006 -0.00007 -0.00013 1.95104 A2 1.96164 -0.00000 -0.00029 -0.00000 -0.00030 1.96135 A3 1.96200 0.00000 0.00030 0.00001 0.00031 1.96232 A4 1.85507 0.00002 -0.00018 0.00004 -0.00014 1.85493 A5 1.85831 0.00002 0.00017 0.00006 0.00023 1.85853 A6 1.86855 0.00001 0.00007 -0.00004 0.00004 1.86858 A7 2.09139 -0.00001 0.00082 -0.00003 0.00079 2.09218 A8 2.07692 -0.00002 -0.00082 -0.00002 -0.00084 2.07608 A9 2.11398 0.00003 -0.00000 0.00005 0.00004 2.11402 A10 2.06910 -0.00001 -0.00004 -0.00001 -0.00006 2.06904 A11 2.10385 0.00000 -0.00000 -0.00000 -0.00001 2.10385 A12 2.11022 0.00000 0.00005 0.00002 0.00006 2.11028 A13 2.11077 -0.00002 0.00006 -0.00004 0.00002 2.11079 A14 2.08868 0.00001 -0.00005 0.00002 -0.00003 2.08865 A15 2.08373 0.00001 -0.00001 0.00001 0.00001 2.08374 A16 2.10401 0.00002 -0.00003 0.00005 0.00001 2.10403 A17 2.09374 -0.00001 0.00004 -0.00001 0.00003 2.09377 A18 2.08541 -0.00001 -0.00001 -0.00004 -0.00005 2.08536 A19 2.06935 -0.00002 0.00000 -0.00002 -0.00002 2.06933 A20 2.10824 0.00001 -0.00010 0.00002 -0.00009 2.10816 A21 2.10430 0.00001 0.00010 0.00001 0.00011 2.10441 A22 2.09915 -0.00001 0.00002 -0.00002 -0.00000 2.09915 A23 2.09200 0.00001 -0.00001 0.00002 0.00001 2.09202 A24 2.09197 -0.00000 -0.00001 0.00000 -0.00001 2.09196 A25 2.02017 -0.00001 0.00000 -0.00017 -0.00016 2.02001 A26 2.01888 -0.00001 0.00002 -0.00019 -0.00017 2.01871 A27 1.95805 -0.00002 0.00003 -0.00027 -0.00024 1.95781 D1 -1.58821 -0.00001 -0.01311 -0.00012 -0.01323 -1.60144 D2 1.50833 0.00000 -0.01326 0.00000 -0.01326 1.49507 D3 2.61044 -0.00001 -0.01263 -0.00012 -0.01275 2.59768 D4 -0.57621 0.00000 -0.01278 0.00000 -0.01278 -0.58899 D5 0.50074 -0.00001 -0.01273 -0.00008 -0.01281 0.48793 D6 -2.68590 -0.00000 -0.01288 0.00004 -0.01284 -2.69874 D7 3.09851 -0.00001 0.00013 -0.00017 -0.00004 3.09847 D8 -0.04876 -0.00002 0.00060 -0.00035 0.00025 -0.04850 D9 0.00295 -0.00001 0.00031 -0.00030 0.00001 0.00296 D10 3.13887 -0.00003 0.00078 -0.00047 0.00030 3.13917 D11 -3.09729 0.00000 0.00001 0.00007 0.00008 -3.09721 D12 0.05612 0.00001 -0.00009 0.00020 0.00011 0.05624 D13 -0.00135 0.00001 -0.00012 0.00019 0.00007 -0.00128 D14 -3.13113 0.00002 -0.00022 0.00032 0.00011 -3.13102 D15 -0.00204 0.00000 -0.00011 0.00007 -0.00004 -0.00208 D16 3.13765 0.00001 -0.00022 0.00015 -0.00007 3.13758 D17 -3.13793 0.00001 -0.00059 0.00025 -0.00034 -3.13827 D18 0.00176 0.00002 -0.00069 0.00033 -0.00036 0.00140 D19 -0.00047 0.00001 -0.00026 0.00026 -0.00000 -0.00047 D20 3.13319 0.00001 -0.00054 0.00028 -0.00026 3.13293 D21 -3.14016 0.00001 -0.00016 0.00018 0.00002 -3.14015 D22 -0.00651 0.00001 -0.00044 0.00020 -0.00024 -0.00675 D23 0.00208 -0.00002 0.00045 -0.00036 0.00009 0.00217 D24 3.08947 -0.00001 0.00040 -0.00029 0.00012 3.08959 D25 -3.13162 -0.00002 0.00072 -0.00038 0.00034 -3.13127 D26 -0.04423 -0.00001 0.00068 -0.00031 0.00037 -0.04385 D27 -0.00118 0.00001 -0.00026 0.00014 -0.00012 -0.00130 D28 3.12860 -0.00000 -0.00016 0.00001 -0.00015 3.12844 D29 -3.08870 0.00000 -0.00021 0.00006 -0.00014 -3.08884 D30 0.04108 -0.00001 -0.00011 -0.00007 -0.00018 0.04090 D31 2.77364 -0.00003 0.00090 -0.00078 0.00012 2.77376 D32 0.43160 0.00001 0.00083 0.00006 0.00089 0.43249 D33 -0.42324 -0.00003 0.00085 -0.00070 0.00015 -0.42309 D34 -2.76528 0.00002 0.00078 0.00014 0.00091 -2.76437 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.029202 0.001800 NO RMS Displacement 0.005739 0.001200 NO Predicted change in Energy=-1.662446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004787 0.012886 -0.015321 2 6 0 0.019757 -0.065561 1.485890 3 6 0 1.231344 -0.035140 2.169421 4 6 0 1.210736 -0.056873 3.559764 5 6 0 0.011633 -0.105248 4.254275 6 6 0 -1.208754 -0.132771 3.566970 7 6 0 -1.189321 -0.113054 2.169034 8 1 0 -2.120284 -0.146017 1.616188 9 7 0 -2.413904 -0.243534 4.257538 10 1 0 -3.234603 0.068194 3.759629 11 1 0 -2.401668 0.081423 5.212882 12 1 0 0.014254 -0.129753 5.338575 13 1 0 2.143552 -0.037594 4.110280 14 1 0 2.166470 -0.000505 1.628447 15 9 0 -0.107731 1.293019 -0.451722 16 9 0 -1.032692 -0.664152 -0.555608 17 9 0 1.131209 -0.482269 -0.567857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503333 0.000000 3 C 2.505962 1.391432 0.000000 4 C 3.773647 2.391540 1.390665 0.000000 5 C 4.271236 2.768682 2.416449 1.386556 0.000000 6 C 3.785063 2.417571 2.813672 2.420692 1.400889 7 C 2.492621 1.389536 2.421919 2.774448 2.406363 8 H 2.683840 2.145513 3.398789 3.857607 3.392084 9 N 4.916619 3.692752 4.206126 3.695910 2.429478 10 H 4.974631 3.972233 4.741742 4.451587 3.288283 11 H 5.755852 4.446951 4.740782 3.975096 2.603419 12 H 5.355804 3.853224 3.396144 2.145006 1.084580 13 H 4.647305 3.376198 2.144542 1.083321 2.137847 14 H 2.715700 2.152425 1.080886 2.155595 3.398422 15 F 1.357146 2.369879 3.229166 4.433123 4.910784 16 F 1.351537 2.373536 3.598236 4.726314 4.953581 17 F 1.348815 2.372098 2.775364 4.150246 4.964732 6 7 8 9 10 6 C 0.000000 7 C 1.398210 0.000000 8 H 2.153279 1.083243 0.000000 9 N 1.393391 2.424558 2.659408 0.000000 10 H 2.044888 2.597310 2.425269 1.009275 0.000000 11 H 2.044003 3.282167 3.614846 1.009172 1.675083 12 H 2.152753 3.390408 4.291000 2.660364 3.617641 13 H 3.397381 3.857742 4.940905 4.564482 5.390612 14 H 3.894549 3.400918 4.289241 5.286872 5.806742 15 F 4.403977 3.164686 3.224507 5.464116 5.386371 16 F 4.160410 2.784226 2.483550 5.025042 4.899593 17 F 4.763861 3.607181 3.931326 5.992434 6.171747 11 12 13 14 15 11 H 0.000000 12 H 2.428389 0.000000 13 H 4.678559 2.459900 0.000000 14 H 5.807131 4.291129 2.482216 0.000000 15 F 6.230397 5.963782 5.258390 3.342498 0.000000 16 F 5.975405 6.010248 5.679051 3.930034 2.167225 17 F 6.798229 6.021445 4.807031 2.475402 2.167973 16 17 16 F 0.000000 17 F 2.171566 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.736640 -0.185185 -0.003206 2 6 0 -0.283427 0.198351 -0.036118 3 6 0 0.079513 1.541455 -0.015402 4 6 0 1.432059 1.864126 0.005866 5 6 0 2.401476 0.872785 0.008984 6 6 0 2.036941 -0.479728 -0.008729 7 6 0 0.677401 -0.805445 -0.032214 8 1 0 0.372104 -1.844442 -0.058557 9 7 0 3.006261 -1.478956 -0.067918 10 1 0 2.714705 -2.391730 0.249057 11 1 0 3.916967 -1.225913 0.285654 12 1 0 3.451971 1.142414 0.017549 13 1 0 1.735135 2.904112 0.018416 14 1 0 -0.675758 2.314664 -0.020903 15 9 0 -2.177513 -0.380215 1.265431 16 9 0 -1.980504 -1.335188 -0.670047 17 9 0 -2.531193 0.761563 -0.543258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1086458 0.7425525 0.6083928 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.1542375914 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 2.03D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164747/Gau-486992.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.002049 -0.000205 0.000061 Ang= -0.24 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) = -624.853662749 A.U. after 11 cycles NFock= 11 Conv=0.17D-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 0.000007194 0.000130726 0.000060966 2 6 0.000018732 0.000055433 -0.000026764 3 6 -0.000021485 0.000045720 -0.000064981 4 6 0.000052750 -0.000029811 0.000061095 5 6 0.000011826 -0.000019118 -0.000030636 6 6 -0.000007707 -0.000002713 0.000002350 7 6 0.000017049 0.000008406 -0.000030329 8 1 -0.000003841 -0.000012043 0.000001877 9 7 -0.000033356 -0.000077932 0.000006814 10 1 0.000009221 0.000031298 0.000016360 11 1 -0.000004064 0.000014039 -0.000004098 12 1 -0.000002741 0.000043252 0.000009777 13 1 -0.000021990 0.000002588 -0.000012362 14 1 -0.000007737 -0.000050415 0.000006093 15 9 0.000009427 -0.000101801 0.000043463 16 9 -0.000049021 -0.000032082 -0.000027225 17 9 0.000025742 -0.000005546 -0.000012399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130726 RMS 0.000037976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111545 RMS 0.000021569 Search for a local minimum. Step number 13 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.94D-07 DEPred=-1.66D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.18D-02 DXMaxT set to 5.45D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.01355 0.01707 0.02355 0.02651 Eigenvalues --- 0.02723 0.02829 0.02836 0.02854 0.02867 Eigenvalues --- 0.02879 0.04264 0.10647 0.12985 0.15879 Eigenvalues --- 0.15979 0.16000 0.16002 0.16007 0.16215 Eigenvalues --- 0.22068 0.22881 0.23606 0.23804 0.24892 Eigenvalues --- 0.24979 0.25070 0.30508 0.33214 0.33292 Eigenvalues --- 0.33358 0.35014 0.39571 0.43486 0.44459 Eigenvalues --- 0.45962 0.46715 0.48362 0.50472 0.50946 Eigenvalues --- 0.54982 0.55679 0.56346 0.58341 0.64989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.92296451D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81065 -0.81065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00464926 RMS(Int)= 0.00001964 Iteration 2 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84089 -0.00007 0.00009 -0.00005 0.00004 2.84093 R2 2.56464 -0.00011 0.00009 -0.00011 -0.00002 2.56462 R3 2.55403 0.00006 0.00011 0.00007 0.00018 2.55421 R4 2.54889 0.00003 -0.00018 0.00004 -0.00014 2.54875 R5 2.62943 -0.00003 -0.00015 -0.00002 -0.00016 2.62926 R6 2.62584 -0.00001 0.00008 -0.00001 0.00008 2.62592 R7 2.62798 0.00004 0.00007 0.00003 0.00010 2.62807 R8 2.04258 -0.00001 -0.00001 -0.00000 -0.00001 2.04257 R9 2.62021 0.00001 -0.00011 0.00002 -0.00010 2.62011 R10 2.04718 -0.00003 0.00004 -0.00002 0.00002 2.04720 R11 2.64730 0.00002 0.00005 0.00001 0.00005 2.64735 R12 2.04956 0.00001 0.00002 0.00002 0.00003 2.04959 R13 2.64223 0.00001 -0.00015 0.00001 -0.00014 2.64210 R14 2.63313 0.00004 0.00011 0.00011 0.00021 2.63334 R15 2.04703 0.00000 0.00007 0.00001 0.00008 2.04711 R16 1.90725 -0.00001 0.00004 0.00002 0.00006 1.90731 R17 1.90706 0.00000 0.00004 0.00002 0.00006 1.90712 A1 1.95104 -0.00002 -0.00010 -0.00003 -0.00013 1.95091 A2 1.96135 0.00001 -0.00024 0.00002 -0.00022 1.96113 A3 1.96232 0.00000 0.00025 -0.00000 0.00025 1.96257 A4 1.85493 0.00000 -0.00012 0.00003 -0.00008 1.85484 A5 1.85853 0.00000 0.00018 0.00001 0.00019 1.85873 A6 1.86858 0.00000 0.00003 -0.00003 0.00000 1.86859 A7 2.09218 -0.00001 0.00064 -0.00002 0.00062 2.09280 A8 2.07608 -0.00001 -0.00068 -0.00000 -0.00068 2.07540 A9 2.11402 0.00002 0.00004 0.00003 0.00007 2.11409 A10 2.06904 -0.00000 -0.00005 -0.00000 -0.00005 2.06899 A11 2.10385 0.00000 -0.00000 0.00000 -0.00000 2.10384 A12 2.11028 -0.00000 0.00005 -0.00000 0.00005 2.11033 A13 2.11079 -0.00002 0.00002 -0.00004 -0.00002 2.11077 A14 2.08865 0.00001 -0.00002 0.00002 -0.00000 2.08865 A15 2.08374 0.00001 0.00001 0.00002 0.00003 2.08376 A16 2.10403 0.00002 0.00001 0.00004 0.00005 2.10408 A17 2.09377 -0.00001 0.00002 -0.00001 0.00001 2.09378 A18 2.08536 -0.00001 -0.00004 -0.00003 -0.00006 2.08530 A19 2.06933 -0.00002 -0.00002 -0.00002 -0.00004 2.06929 A20 2.10816 0.00001 -0.00007 0.00002 -0.00005 2.10811 A21 2.10441 0.00001 0.00009 0.00000 0.00009 2.10450 A22 2.09915 0.00000 -0.00000 -0.00001 -0.00001 2.09914 A23 2.09202 0.00000 0.00001 0.00002 0.00003 2.09204 A24 2.09196 -0.00000 -0.00001 -0.00001 -0.00002 2.09194 A25 2.02001 -0.00001 -0.00013 -0.00017 -0.00030 2.01971 A26 2.01871 -0.00001 -0.00014 -0.00018 -0.00032 2.01839 A27 1.95781 -0.00001 -0.00020 -0.00025 -0.00045 1.95736 D1 -1.60144 -0.00001 -0.01073 -0.00011 -0.01084 -1.61228 D2 1.49507 0.00001 -0.01075 0.00012 -0.01063 1.48444 D3 2.59768 -0.00001 -0.01034 -0.00015 -0.01049 2.58719 D4 -0.58899 0.00001 -0.01036 0.00008 -0.01028 -0.59927 D5 0.48793 -0.00001 -0.01039 -0.00013 -0.01051 0.47742 D6 -2.69874 -0.00000 -0.01041 0.00010 -0.01030 -2.70905 D7 3.09847 -0.00000 -0.00003 -0.00004 -0.00007 3.09840 D8 -0.04850 -0.00002 0.00021 -0.00027 -0.00007 -0.04857 D9 0.00296 -0.00001 0.00001 -0.00027 -0.00026 0.00270 D10 3.13917 -0.00003 0.00025 -0.00051 -0.00026 3.13891 D11 -3.09721 -0.00000 0.00006 -0.00005 0.00001 -3.09720 D12 0.05624 0.00000 0.00009 0.00007 0.00016 0.05639 D13 -0.00128 0.00001 0.00006 0.00018 0.00024 -0.00104 D14 -3.13102 0.00002 0.00009 0.00030 0.00038 -3.13064 D15 -0.00208 0.00000 -0.00004 0.00006 0.00002 -0.00206 D16 3.13758 0.00001 -0.00005 0.00015 0.00010 3.13768 D17 -3.13827 0.00002 -0.00027 0.00030 0.00002 -3.13825 D18 0.00140 0.00002 -0.00029 0.00039 0.00010 0.00149 D19 -0.00047 0.00001 -0.00000 0.00025 0.00024 -0.00023 D20 3.13293 0.00002 -0.00021 0.00035 0.00013 3.13306 D21 -3.14015 0.00001 0.00002 0.00015 0.00017 -3.13998 D22 -0.00675 0.00001 -0.00019 0.00025 0.00006 -0.00668 D23 0.00217 -0.00002 0.00007 -0.00033 -0.00027 0.00190 D24 3.08959 -0.00001 0.00010 -0.00030 -0.00021 3.08938 D25 -3.13127 -0.00002 0.00028 -0.00044 -0.00016 -3.13143 D26 -0.04385 -0.00002 0.00030 -0.00040 -0.00010 -0.04395 D27 -0.00130 0.00001 -0.00010 0.00012 0.00003 -0.00127 D28 3.12844 -0.00000 -0.00012 0.00001 -0.00012 3.12833 D29 -3.08884 0.00000 -0.00012 0.00009 -0.00003 -3.08887 D30 0.04090 -0.00000 -0.00014 -0.00003 -0.00017 0.04073 D31 2.77376 -0.00003 0.00010 -0.00081 -0.00072 2.77305 D32 0.43249 0.00001 0.00072 -0.00001 0.00070 0.43319 D33 -0.42309 -0.00003 0.00012 -0.00078 -0.00066 -0.42375 D34 -2.76437 0.00001 0.00074 0.00002 0.00076 -2.76361 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.023574 0.001800 NO RMS Displacement 0.004649 0.001200 NO Predicted change in Energy=-1.461702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004611 0.013075 -0.015237 2 6 0 0.020260 -0.065722 1.485971 3 6 0 1.231736 -0.036969 2.169594 4 6 0 1.210888 -0.058951 3.559980 5 6 0 0.011645 -0.105969 4.254243 6 6 0 -1.208705 -0.132133 3.566764 7 6 0 -1.189022 -0.112131 2.168909 8 1 0 -2.119964 -0.144162 1.615895 9 7 0 -2.414118 -0.241791 4.257278 10 1 0 -3.234234 0.071533 3.759343 11 1 0 -2.401479 0.083671 5.212478 12 1 0 0.014031 -0.130567 5.338558 13 1 0 2.143649 -0.040870 4.110648 14 1 0 2.166958 -0.003412 1.628724 15 9 0 -0.120206 1.292259 -0.451045 16 9 0 -1.026690 -0.673502 -0.555546 17 9 0 1.135422 -0.471305 -0.568174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503356 0.000000 3 C 2.506357 1.391345 0.000000 4 C 3.773920 2.391476 1.390716 0.000000 5 C 4.271145 2.768579 2.416433 1.386505 0.000000 6 C 3.784700 2.417534 2.813698 2.420709 1.400917 7 C 2.492174 1.389577 2.421925 2.774432 2.406296 8 H 2.683120 2.145598 3.398819 3.857629 3.392064 9 N 4.916258 3.692877 4.206261 3.695988 2.429565 10 H 4.974031 3.972252 4.741726 4.451503 3.288185 11 H 5.755281 4.446796 4.740670 3.974957 2.603333 12 H 5.355730 3.853138 3.396160 2.144979 1.084596 13 H 4.647723 3.376142 2.144596 1.083331 2.137826 14 H 2.716362 2.152341 1.080881 2.155668 3.398417 15 F 1.357136 2.369783 3.234555 4.436880 4.910414 16 F 1.351630 2.373456 3.596116 4.724615 4.953212 17 F 1.348739 2.372255 2.773679 4.149384 4.965083 6 7 8 9 10 6 C 0.000000 7 C 1.398137 0.000000 8 H 2.153237 1.083284 0.000000 9 N 1.393504 2.424655 2.659504 0.000000 10 H 2.044830 2.597326 2.425384 1.009307 0.000000 11 H 2.043931 3.282027 3.614771 1.009205 1.674882 12 H 2.152752 3.390332 4.290960 2.660347 3.617456 13 H 3.397414 3.857736 4.940937 4.564550 5.390517 14 H 3.894569 3.400915 4.289251 5.287000 5.806722 15 F 4.399604 3.158931 3.214744 5.457440 5.377240 16 F 4.161689 2.786422 2.488093 5.027386 4.903733 17 F 4.765258 3.608833 3.933792 5.994739 6.173813 11 12 13 14 15 11 H 0.000000 12 H 2.428267 0.000000 13 H 4.678432 2.459895 0.000000 14 H 5.807020 4.291168 2.482316 0.000000 15 F 6.224178 5.963385 5.264154 3.351913 0.000000 16 F 5.977747 6.009854 5.676676 3.926760 2.167221 17 F 6.799530 6.021885 4.805536 2.471710 2.168058 16 17 16 F 0.000000 17 F 2.171583 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.736625 -0.184893 -0.003156 2 6 0 -0.283507 0.199091 -0.036076 3 6 0 0.079833 1.542000 -0.015502 4 6 0 1.432544 1.864195 0.005820 5 6 0 2.401542 0.872515 0.009098 6 6 0 2.036556 -0.479902 -0.008794 7 6 0 0.676967 -0.805099 -0.032295 8 1 0 0.371294 -1.844021 -0.058886 9 7 0 3.005678 -1.479473 -0.068074 10 1 0 2.713763 -2.391977 0.249451 11 1 0 3.916189 -1.226624 0.286228 12 1 0 3.452158 1.141734 0.017828 13 1 0 1.735996 2.904082 0.018354 14 1 0 -0.675193 2.315440 -0.021150 15 9 0 -2.173828 -0.393091 1.264648 16 9 0 -1.981915 -1.328259 -0.680983 17 9 0 -2.532902 0.766931 -0.531429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1083226 0.7426545 0.6084379 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.1579364212 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 2.04D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164747/Gau-486992.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001650 -0.000167 0.000043 Ang= -0.19 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) = -624.853662919 A.U. after 11 cycles NFock= 11 Conv=0.13D-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 0.000005036 0.000117104 0.000085863 2 6 0.000016009 0.000037570 -0.000072729 3 6 -0.000001915 0.000049480 -0.000063613 4 6 0.000060987 -0.000027326 0.000066469 5 6 0.000010498 -0.000031529 0.000000154 6 6 -0.000042816 0.000006456 0.000013927 7 6 -0.000004561 -0.000002839 -0.000019943 8 1 0.000006674 -0.000002571 0.000006912 9 7 -0.000013141 -0.000040260 -0.000003518 10 1 0.000017437 0.000015920 0.000012262 11 1 0.000002306 -0.000001996 -0.000008407 12 1 -0.000000179 0.000041008 0.000000285 13 1 -0.000028650 0.000002477 -0.000016185 14 1 -0.000016687 -0.000041620 0.000014071 15 9 0.000008991 -0.000101717 0.000023815 16 9 -0.000036783 -0.000018401 -0.000025976 17 9 0.000016793 -0.000001755 -0.000013388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117104 RMS 0.000036662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105165 RMS 0.000019611 Search for a local minimum. Step number 14 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.70D-07 DEPred=-1.46D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.58D-02 DXMaxT set to 5.45D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.01237 0.01722 0.02431 0.02454 Eigenvalues --- 0.02693 0.02827 0.02837 0.02863 0.02867 Eigenvalues --- 0.02879 0.03497 0.10648 0.13045 0.15912 Eigenvalues --- 0.15979 0.15998 0.16000 0.16004 0.16248 Eigenvalues --- 0.21957 0.23058 0.23500 0.23781 0.24978 Eigenvalues --- 0.25058 0.25210 0.30509 0.33209 0.33290 Eigenvalues --- 0.33360 0.35560 0.39235 0.43948 0.44470 Eigenvalues --- 0.46423 0.46673 0.47531 0.50341 0.50656 Eigenvalues --- 0.55347 0.55640 0.56341 0.58828 0.61579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.04594360D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52435 -0.52435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00242059 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84093 -0.00007 0.00002 -0.00009 -0.00007 2.84086 R2 2.56462 -0.00011 -0.00001 -0.00013 -0.00014 2.56448 R3 2.55421 0.00005 0.00009 0.00007 0.00016 2.55437 R4 2.54875 0.00002 -0.00007 0.00004 -0.00003 2.54872 R5 2.62926 -0.00001 -0.00009 -0.00000 -0.00009 2.62917 R6 2.62592 0.00001 0.00004 0.00001 0.00005 2.62597 R7 2.62807 0.00005 0.00005 0.00005 0.00010 2.62817 R8 2.04257 -0.00002 -0.00000 -0.00002 -0.00003 2.04254 R9 2.62011 0.00001 -0.00005 0.00002 -0.00003 2.62009 R10 2.04720 -0.00003 0.00001 -0.00004 -0.00003 2.04717 R11 2.64735 0.00003 0.00003 0.00002 0.00005 2.64740 R12 2.04959 -0.00000 0.00002 0.00001 0.00002 2.04961 R13 2.64210 0.00002 -0.00007 0.00002 -0.00005 2.64204 R14 2.63334 -0.00000 0.00011 0.00006 0.00018 2.63352 R15 2.04711 -0.00001 0.00004 -0.00001 0.00003 2.04714 R16 1.90731 -0.00001 0.00003 0.00001 0.00004 1.90735 R17 1.90712 -0.00001 0.00003 0.00001 0.00004 1.90716 A1 1.95091 0.00001 -0.00007 0.00003 -0.00004 1.95087 A2 1.96113 0.00001 -0.00012 0.00000 -0.00011 1.96101 A3 1.96257 0.00000 0.00013 0.00000 0.00013 1.96270 A4 1.85484 -0.00001 -0.00004 -0.00001 -0.00005 1.85479 A5 1.85873 -0.00001 0.00010 0.00001 0.00011 1.85883 A6 1.86859 -0.00000 0.00000 -0.00004 -0.00003 1.86855 A7 2.09280 0.00000 0.00033 -0.00001 0.00032 2.09312 A8 2.07540 -0.00000 -0.00036 0.00001 -0.00035 2.07505 A9 2.11409 0.00000 0.00004 0.00001 0.00005 2.11414 A10 2.06899 0.00001 -0.00002 0.00001 -0.00001 2.06898 A11 2.10384 0.00000 -0.00000 0.00001 0.00000 2.10385 A12 2.11033 -0.00001 0.00003 -0.00002 0.00001 2.11034 A13 2.11077 -0.00001 -0.00001 -0.00004 -0.00005 2.11072 A14 2.08865 0.00001 -0.00000 0.00002 0.00002 2.08867 A15 2.08376 0.00001 0.00001 0.00002 0.00003 2.08379 A16 2.10408 0.00001 0.00003 0.00003 0.00006 2.10414 A17 2.09378 -0.00000 0.00000 -0.00002 -0.00001 2.09377 A18 2.08530 -0.00000 -0.00003 -0.00001 -0.00005 2.08525 A19 2.06929 -0.00001 -0.00002 -0.00002 -0.00004 2.06925 A20 2.10811 0.00000 -0.00003 0.00002 -0.00001 2.10810 A21 2.10450 0.00001 0.00005 0.00000 0.00005 2.10455 A22 2.09914 0.00001 -0.00001 0.00000 -0.00001 2.09913 A23 2.09204 -0.00000 0.00001 0.00001 0.00002 2.09206 A24 2.09194 -0.00001 -0.00001 -0.00001 -0.00002 2.09192 A25 2.01971 -0.00001 -0.00016 -0.00013 -0.00029 2.01942 A26 2.01839 -0.00000 -0.00017 -0.00014 -0.00031 2.01808 A27 1.95736 -0.00000 -0.00024 -0.00018 -0.00041 1.95695 D1 -1.61228 -0.00001 -0.00568 -0.00011 -0.00579 -1.61807 D2 1.48444 0.00001 -0.00557 0.00015 -0.00542 1.47902 D3 2.58719 -0.00000 -0.00550 -0.00012 -0.00562 2.58158 D4 -0.59927 0.00001 -0.00539 0.00014 -0.00525 -0.60452 D5 0.47742 -0.00001 -0.00551 -0.00008 -0.00559 0.47183 D6 -2.70905 0.00000 -0.00540 0.00018 -0.00522 -2.71427 D7 3.09840 0.00000 -0.00004 0.00006 0.00002 3.09843 D8 -0.04857 -0.00001 -0.00004 -0.00024 -0.00028 -0.04885 D9 0.00270 -0.00001 -0.00014 -0.00021 -0.00035 0.00235 D10 3.13891 -0.00002 -0.00014 -0.00051 -0.00065 3.13826 D11 -3.09720 -0.00001 0.00001 -0.00013 -0.00012 -3.09732 D12 0.05639 -0.00000 0.00008 -0.00003 0.00005 0.05645 D13 -0.00104 0.00000 0.00012 0.00013 0.00026 -0.00078 D14 -3.13064 0.00001 0.00020 0.00023 0.00044 -3.13020 D15 -0.00206 -0.00000 0.00001 0.00004 0.00005 -0.00201 D16 3.13768 0.00000 0.00005 0.00014 0.00019 3.13787 D17 -3.13825 0.00002 0.00001 0.00034 0.00035 -3.13790 D18 0.00149 0.00002 0.00005 0.00044 0.00049 0.00198 D19 -0.00023 0.00001 0.00013 0.00021 0.00034 0.00011 D20 3.13306 0.00002 0.00007 0.00041 0.00048 3.13354 D21 -3.13998 0.00000 0.00009 0.00011 0.00020 -3.13978 D22 -0.00668 0.00001 0.00003 0.00030 0.00034 -0.00635 D23 0.00190 -0.00001 -0.00014 -0.00028 -0.00042 0.00148 D24 3.08938 -0.00001 -0.00011 -0.00031 -0.00042 3.08897 D25 -3.13143 -0.00002 -0.00008 -0.00048 -0.00056 -3.13199 D26 -0.04395 -0.00002 -0.00005 -0.00050 -0.00055 -0.04451 D27 -0.00127 0.00000 0.00002 0.00011 0.00013 -0.00114 D28 3.12833 -0.00000 -0.00006 0.00001 -0.00005 3.12828 D29 -3.08887 0.00001 -0.00001 0.00014 0.00012 -3.08874 D30 0.04073 0.00000 -0.00009 0.00004 -0.00005 0.04068 D31 2.77305 -0.00002 -0.00038 -0.00075 -0.00112 2.77193 D32 0.43319 0.00000 0.00037 -0.00015 0.00021 0.43340 D33 -0.42375 -0.00002 -0.00035 -0.00077 -0.00112 -0.42487 D34 -2.76361 -0.00000 0.00040 -0.00018 0.00022 -2.76339 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.012185 0.001800 NO RMS Displacement 0.002421 0.001200 NO Predicted change in Energy=-1.022979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004535 0.013263 -0.015170 2 6 0 0.020517 -0.065647 1.485993 3 6 0 1.231937 -0.037923 2.169663 4 6 0 1.210974 -0.060035 3.560096 5 6 0 0.011627 -0.106238 4.254205 6 6 0 -1.208713 -0.131835 3.566632 7 6 0 -1.188883 -0.111587 2.168811 8 1 0 -2.119805 -0.143227 1.615707 9 7 0 -2.414282 -0.241179 4.257111 10 1 0 -3.233977 0.073546 3.759326 11 1 0 -2.401319 0.084375 5.212300 12 1 0 0.013867 -0.130503 5.338539 13 1 0 2.143683 -0.042569 4.110844 14 1 0 2.167213 -0.005327 1.628856 15 9 0 -0.126654 1.291810 -0.450742 16 9 0 -1.023531 -0.678299 -0.555495 17 9 0 1.137595 -0.465572 -0.568291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503320 0.000000 3 C 2.506517 1.391299 0.000000 4 C 3.774042 2.391469 1.390767 0.000000 5 C 4.271053 2.768524 2.416431 1.386489 0.000000 6 C 3.784485 2.417529 2.813737 2.420761 1.400944 7 C 2.491908 1.389604 2.421941 2.774463 2.406267 8 H 2.682735 2.145652 3.398842 3.857675 3.392056 9 N 4.916075 3.692987 4.206384 3.696095 2.429661 10 H 4.973772 3.972297 4.741713 4.451417 3.288035 11 H 5.754966 4.446703 4.740586 3.974832 2.603189 12 H 5.355646 3.853097 3.396180 2.144968 1.084607 13 H 4.647909 3.376123 2.144641 1.083316 2.137818 14 H 2.716679 2.152290 1.080868 2.155708 3.398410 15 F 1.357062 2.369660 3.237356 4.438868 4.910212 16 F 1.351713 2.373405 3.594955 4.723701 4.952981 17 F 1.348722 2.372317 2.772756 4.148907 4.965218 6 7 8 9 10 6 C 0.000000 7 C 1.398108 0.000000 8 H 2.153214 1.083301 0.000000 9 N 1.393597 2.424746 2.659573 0.000000 10 H 2.044750 2.597387 2.425587 1.009327 0.000000 11 H 2.043839 3.281955 3.614767 1.009228 1.674685 12 H 2.152755 3.390300 4.290943 2.660384 3.617186 13 H 3.397454 3.857752 4.940968 4.564634 5.390387 14 H 3.894594 3.400915 4.289255 5.287102 5.806718 15 F 4.397376 3.155933 3.209703 5.454097 5.372550 16 F 4.162313 2.787535 2.490429 5.028562 4.906019 17 F 4.765935 3.609645 3.935023 5.995889 6.174913 11 12 13 14 15 11 H 0.000000 12 H 2.428010 0.000000 13 H 4.678287 2.459895 0.000000 14 H 5.806945 4.291190 2.482379 0.000000 15 F 6.221097 5.963094 5.267168 3.356950 0.000000 16 F 5.978916 6.009651 5.675395 3.924937 2.167185 17 F 6.800117 6.022099 4.804732 2.469695 2.168072 16 17 16 F 0.000000 17 F 2.171608 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.736592 -0.184742 -0.003079 2 6 0 -0.283569 0.199467 -0.035914 3 6 0 0.079962 1.542279 -0.015609 4 6 0 1.432775 1.864265 0.005759 5 6 0 2.401549 0.872389 0.009284 6 6 0 2.036354 -0.479997 -0.008806 7 6 0 0.676730 -0.804929 -0.032239 8 1 0 0.370876 -1.843812 -0.059026 9 7 0 3.005398 -1.479758 -0.068340 10 1 0 2.713412 -2.391954 0.250066 11 1 0 3.915836 -1.226861 0.286182 12 1 0 3.452226 1.141396 0.018494 13 1 0 1.736412 2.904083 0.018268 14 1 0 -0.674927 2.315830 -0.021774 15 9 0 -2.171983 -0.399752 1.264132 16 9 0 -1.982600 -1.324653 -0.686607 17 9 0 -2.533735 0.769653 -0.525326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1081466 0.7427132 0.6084620 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.1606154153 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 2.03D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164747/Gau-486992.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000852 -0.000083 0.000018 Ang= -0.10 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) = -624.853663038 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 0.000001153 0.000071442 0.000069568 2 6 0.000012104 0.000007197 -0.000071689 3 6 0.000005130 0.000034687 -0.000036081 4 6 0.000037131 -0.000016058 0.000043889 5 6 0.000006643 -0.000028521 0.000014869 6 6 -0.000046639 0.000011683 0.000014678 7 6 -0.000014252 -0.000008564 -0.000000402 8 1 0.000011111 0.000004967 0.000007610 9 7 0.000007998 -0.000002094 -0.000013007 10 1 0.000015489 0.000001903 0.000004967 11 1 0.000006854 -0.000013118 -0.000006086 12 1 0.000001930 0.000025094 -0.000005833 13 1 -0.000021216 0.000001022 -0.000012200 14 1 -0.000015993 -0.000021430 0.000013691 15 9 0.000006155 -0.000064401 0.000002493 16 9 -0.000020344 -0.000006089 -0.000017284 17 9 0.000006746 0.000002279 -0.000009183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071689 RMS 0.000025619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062915 RMS 0.000013622 Search for a local minimum. Step number 15 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.19D-07 DEPred=-1.02D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.37D-02 DXMaxT set to 5.45D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.01114 0.01725 0.02125 0.02517 Eigenvalues --- 0.02744 0.02826 0.02839 0.02867 0.02875 Eigenvalues --- 0.02889 0.03338 0.10652 0.13097 0.15914 Eigenvalues --- 0.15977 0.15998 0.16001 0.16010 0.16273 Eigenvalues --- 0.21916 0.23103 0.23615 0.23853 0.24978 Eigenvalues --- 0.25070 0.25692 0.30218 0.33233 0.33287 Eigenvalues --- 0.33366 0.35359 0.39279 0.44159 0.44476 Eigenvalues --- 0.45768 0.46844 0.47341 0.49727 0.50602 Eigenvalues --- 0.54290 0.55827 0.56130 0.56553 0.59855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.76802140D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.04686 -1.53851 0.49166 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035047 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84086 -0.00005 -0.00009 -0.00004 -0.00013 2.84073 R2 2.56448 -0.00006 -0.00014 -0.00003 -0.00016 2.56431 R3 2.55437 0.00003 0.00008 0.00003 0.00011 2.55447 R4 2.54872 0.00001 0.00004 0.00001 0.00005 2.54876 R5 2.62917 0.00000 -0.00001 0.00000 -0.00001 2.62917 R6 2.62597 0.00001 0.00002 0.00002 0.00003 2.62600 R7 2.62817 0.00003 0.00005 0.00001 0.00007 2.62824 R8 2.04254 -0.00002 -0.00002 -0.00002 -0.00004 2.04250 R9 2.62009 0.00000 0.00002 -0.00001 0.00001 2.62009 R10 2.04717 -0.00002 -0.00004 -0.00002 -0.00006 2.04712 R11 2.64740 0.00002 0.00003 0.00001 0.00004 2.64744 R12 2.04961 -0.00001 0.00001 -0.00001 -0.00000 2.04961 R13 2.64204 0.00001 0.00001 -0.00000 0.00001 2.64205 R14 2.63352 -0.00003 0.00008 -0.00008 -0.00000 2.63351 R15 2.04714 -0.00001 -0.00000 -0.00002 -0.00002 2.04712 R16 1.90735 -0.00001 0.00001 -0.00002 -0.00001 1.90734 R17 1.90716 -0.00001 0.00002 -0.00002 -0.00000 1.90716 A1 1.95087 0.00003 0.00002 0.00008 0.00010 1.95097 A2 1.96101 0.00001 -0.00001 -0.00000 -0.00001 1.96100 A3 1.96270 0.00000 0.00002 -0.00002 -0.00000 1.96270 A4 1.85479 -0.00002 -0.00001 -0.00002 -0.00003 1.85476 A5 1.85883 -0.00002 0.00002 -0.00004 -0.00002 1.85882 A6 1.86855 -0.00001 -0.00004 -0.00001 -0.00004 1.86851 A7 2.09312 0.00001 0.00003 0.00003 0.00006 2.09317 A8 2.07505 0.00000 -0.00003 0.00001 -0.00002 2.07503 A9 2.11414 -0.00001 0.00002 -0.00004 -0.00002 2.11412 A10 2.06898 0.00001 0.00001 0.00002 0.00003 2.06901 A11 2.10385 0.00000 0.00001 0.00001 0.00001 2.10386 A12 2.11034 -0.00001 -0.00002 -0.00003 -0.00004 2.11030 A13 2.11072 -0.00001 -0.00004 0.00001 -0.00003 2.11069 A14 2.08867 0.00000 0.00002 -0.00001 0.00001 2.08868 A15 2.08379 0.00000 0.00002 -0.00000 0.00002 2.08381 A16 2.10414 -0.00000 0.00004 -0.00002 0.00002 2.10416 A17 2.09377 -0.00000 -0.00002 -0.00000 -0.00002 2.09375 A18 2.08525 0.00000 -0.00002 0.00002 -0.00000 2.08525 A19 2.06925 0.00000 -0.00002 0.00000 -0.00002 2.06924 A20 2.10810 -0.00000 0.00001 -0.00000 0.00001 2.10811 A21 2.10455 0.00000 0.00001 -0.00001 0.00000 2.10455 A22 2.09913 0.00001 0.00000 0.00002 0.00002 2.09916 A23 2.09206 -0.00000 0.00001 -0.00001 -0.00000 2.09206 A24 2.09192 -0.00000 -0.00001 -0.00001 -0.00002 2.09190 A25 2.01942 -0.00001 -0.00016 0.00008 -0.00008 2.01934 A26 2.01808 -0.00000 -0.00017 0.00008 -0.00008 2.01799 A27 1.95695 0.00001 -0.00021 0.00014 -0.00007 1.95687 D1 -1.61807 -0.00000 -0.00073 0.00001 -0.00072 -1.61879 D2 1.47902 0.00000 -0.00045 -0.00000 -0.00045 1.47857 D3 2.58158 -0.00000 -0.00073 -0.00002 -0.00074 2.58083 D4 -0.60452 0.00000 -0.00044 -0.00003 -0.00048 -0.60499 D5 0.47183 -0.00000 -0.00068 0.00001 -0.00067 0.47115 D6 -2.71427 0.00000 -0.00040 -0.00001 -0.00041 -2.71467 D7 3.09843 0.00001 0.00006 0.00007 0.00013 3.09855 D8 -0.04885 -0.00000 -0.00026 -0.00002 -0.00028 -0.04913 D9 0.00235 0.00000 -0.00023 0.00009 -0.00015 0.00221 D10 3.13826 -0.00001 -0.00055 -0.00000 -0.00055 3.13771 D11 -3.09732 -0.00001 -0.00013 -0.00006 -0.00020 -3.09752 D12 0.05645 -0.00000 -0.00002 -0.00009 -0.00011 0.05634 D13 -0.00078 -0.00000 0.00015 -0.00008 0.00008 -0.00071 D14 -3.13020 0.00000 0.00027 -0.00011 0.00016 -3.13004 D15 -0.00201 -0.00000 0.00004 -0.00002 0.00002 -0.00200 D16 3.13787 0.00000 0.00015 -0.00001 0.00014 3.13801 D17 -3.13790 0.00001 0.00035 0.00007 0.00042 -3.13748 D18 0.00198 0.00001 0.00047 0.00008 0.00055 0.00253 D19 0.00011 0.00000 0.00023 -0.00005 0.00019 0.00029 D20 3.13354 0.00001 0.00043 0.00010 0.00053 3.13407 D21 -3.13978 -0.00000 0.00012 -0.00006 0.00006 -3.13972 D22 -0.00635 0.00001 0.00032 0.00008 0.00041 -0.00594 D23 0.00148 -0.00000 -0.00031 0.00006 -0.00026 0.00122 D24 3.08897 -0.00001 -0.00033 -0.00001 -0.00034 3.08862 D25 -3.13199 -0.00001 -0.00051 -0.00009 -0.00060 -3.13259 D26 -0.04451 -0.00002 -0.00053 -0.00015 -0.00068 -0.04519 D27 -0.00114 0.00000 0.00012 0.00001 0.00013 -0.00102 D28 3.12828 -0.00000 0.00001 0.00003 0.00004 3.12832 D29 -3.08874 0.00001 0.00014 0.00007 0.00021 -3.08853 D30 0.04068 0.00000 0.00003 0.00010 0.00013 0.04080 D31 2.77193 -0.00000 -0.00082 0.00008 -0.00074 2.77119 D32 0.43340 -0.00001 -0.00012 -0.00032 -0.00044 0.43296 D33 -0.42487 -0.00001 -0.00085 0.00002 -0.00083 -0.42570 D34 -2.76339 -0.00001 -0.00014 -0.00039 -0.00053 -2.76392 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001298 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-4.153515D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5033 -DE/DX = 0.0 ! ! R2 R(1,15) 1.3571 -DE/DX = -0.0001 ! ! R3 R(1,16) 1.3517 -DE/DX = 0.0 ! ! R4 R(1,17) 1.3487 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3913 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3908 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0809 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3865 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4009 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0846 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3981 -DE/DX = 0.0 ! ! R14 R(6,9) 1.3936 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0833 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0093 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0092 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.7765 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.3579 -DE/DX = 0.0 ! ! A3 A(2,1,17) 112.4547 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.2717 -DE/DX = 0.0 ! ! A5 A(15,1,17) 106.5033 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.0602 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9269 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.8916 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.1312 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.5438 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.5416 -DE/DX = 0.0 ! ! A12 A(4,3,14) 120.9138 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.9354 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.672 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.3925 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5584 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.964 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.476 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.5596 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.785 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.5819 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.2715 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.8665 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8583 -DE/DX = 0.0 ! ! A25 A(6,9,10) 115.7041 -DE/DX = 0.0 ! ! A26 A(6,9,11) 115.6272 -DE/DX = 0.0 ! ! A27 A(10,9,11) 112.1247 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -92.7087 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 84.7415 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 147.9134 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -34.6364 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 27.0337 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -155.5161 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.5268 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) -2.7989 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.1348 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) 179.8092 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -177.4633 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 3.2342 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.045 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.3474 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.1153 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 179.7868 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -179.7884 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 0.1137 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0062 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 179.5386 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.8962 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) -0.3637 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0847 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 176.9847 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.45 -DE/DX = 0.0 ! ! D26 D(12,5,6,9) -2.55 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.0654 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.2371 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -176.972 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 2.3305 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 158.8196 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 24.8323 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) -24.3431 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -158.3304 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004535 0.013263 -0.015170 2 6 0 0.020517 -0.065647 1.485993 3 6 0 1.231937 -0.037923 2.169663 4 6 0 1.210974 -0.060035 3.560096 5 6 0 0.011627 -0.106238 4.254205 6 6 0 -1.208713 -0.131835 3.566632 7 6 0 -1.188883 -0.111587 2.168811 8 1 0 -2.119805 -0.143227 1.615707 9 7 0 -2.414282 -0.241179 4.257111 10 1 0 -3.233977 0.073546 3.759326 11 1 0 -2.401319 0.084375 5.212300 12 1 0 0.013867 -0.130503 5.338539 13 1 0 2.143683 -0.042569 4.110844 14 1 0 2.167213 -0.005327 1.628856 15 9 0 -0.126654 1.291810 -0.450742 16 9 0 -1.023531 -0.678299 -0.555495 17 9 0 1.137595 -0.465572 -0.568291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503320 0.000000 3 C 2.506517 1.391299 0.000000 4 C 3.774042 2.391469 1.390767 0.000000 5 C 4.271053 2.768524 2.416431 1.386489 0.000000 6 C 3.784485 2.417529 2.813737 2.420761 1.400944 7 C 2.491908 1.389604 2.421941 2.774463 2.406267 8 H 2.682735 2.145652 3.398842 3.857675 3.392056 9 N 4.916075 3.692987 4.206384 3.696095 2.429661 10 H 4.973772 3.972297 4.741713 4.451417 3.288035 11 H 5.754966 4.446703 4.740586 3.974832 2.603189 12 H 5.355646 3.853097 3.396180 2.144968 1.084607 13 H 4.647909 3.376123 2.144641 1.083316 2.137818 14 H 2.716679 2.152290 1.080868 2.155708 3.398410 15 F 1.357062 2.369660 3.237356 4.438868 4.910212 16 F 1.351713 2.373405 3.594955 4.723701 4.952981 17 F 1.348722 2.372317 2.772756 4.148907 4.965218 6 7 8 9 10 6 C 0.000000 7 C 1.398108 0.000000 8 H 2.153214 1.083301 0.000000 9 N 1.393597 2.424746 2.659573 0.000000 10 H 2.044750 2.597387 2.425587 1.009327 0.000000 11 H 2.043839 3.281955 3.614767 1.009228 1.674685 12 H 2.152755 3.390300 4.290943 2.660384 3.617186 13 H 3.397454 3.857752 4.940968 4.564634 5.390387 14 H 3.894594 3.400915 4.289255 5.287102 5.806718 15 F 4.397376 3.155933 3.209703 5.454097 5.372550 16 F 4.162313 2.787535 2.490429 5.028562 4.906019 17 F 4.765935 3.609645 3.935023 5.995889 6.174913 11 12 13 14 15 11 H 0.000000 12 H 2.428010 0.000000 13 H 4.678287 2.459895 0.000000 14 H 5.806945 4.291190 2.482379 0.000000 15 F 6.221097 5.963094 5.267168 3.356950 0.000000 16 F 5.978916 6.009651 5.675395 3.924937 2.167185 17 F 6.800117 6.022099 4.804732 2.469695 2.168072 16 17 16 F 0.000000 17 F 2.171608 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.736592 -0.184742 -0.003079 2 6 0 -0.283569 0.199467 -0.035914 3 6 0 0.079962 1.542279 -0.015609 4 6 0 1.432775 1.864265 0.005759 5 6 0 2.401549 0.872389 0.009284 6 6 0 2.036354 -0.479997 -0.008806 7 6 0 0.676730 -0.804929 -0.032239 8 1 0 0.370876 -1.843812 -0.059026 9 7 0 3.005398 -1.479758 -0.068340 10 1 0 2.713412 -2.391954 0.250066 11 1 0 3.915836 -1.226861 0.286182 12 1 0 3.452226 1.141396 0.018494 13 1 0 1.736412 2.904083 0.018268 14 1 0 -0.674927 2.315830 -0.021774 15 9 0 -2.171983 -0.399752 1.264132 16 9 0 -1.982600 -1.324653 -0.686607 17 9 0 -2.533735 0.769653 -0.525326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1081466 0.7427132 0.6084620 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.71153 -24.71095 -24.70658 -14.33829 -10.42678 Alpha occ. eigenvalues -- -10.23408 -10.20642 -10.19042 -10.18993 -10.18708 Alpha occ. eigenvalues -- -10.18447 -1.31488 -1.22900 -1.22374 -0.94261 Alpha occ. eigenvalues -- -0.87018 -0.79142 -0.75425 -0.70988 -0.64224 Alpha occ. eigenvalues -- -0.63189 -0.59477 -0.59235 -0.57955 -0.53373 Alpha occ. eigenvalues -- -0.51296 -0.49665 -0.47361 -0.47211 -0.45772 Alpha occ. eigenvalues -- -0.44872 -0.43601 -0.42658 -0.41421 -0.41304 Alpha occ. eigenvalues -- -0.40541 -0.38298 -0.36565 -0.33604 -0.27699 Alpha occ. eigenvalues -- -0.23089 Alpha virt. eigenvalues -- -0.04070 -0.01911 -0.01040 0.00946 0.01846 Alpha virt. eigenvalues -- 0.03810 0.04097 0.04788 0.05356 0.06782 Alpha virt. eigenvalues -- 0.07101 0.07470 0.08111 0.10302 0.10873 Alpha virt. eigenvalues -- 0.11361 0.11536 0.11876 0.12396 0.12984 Alpha virt. eigenvalues -- 0.13763 0.14196 0.14928 0.15389 0.15929 Alpha virt. eigenvalues -- 0.16467 0.17174 0.18117 0.18878 0.19533 Alpha virt. eigenvalues -- 0.19602 0.20212 0.20997 0.21263 0.21647 Alpha virt. eigenvalues -- 0.22079 0.22403 0.22938 0.23560 0.24913 Alpha virt. eigenvalues -- 0.25139 0.25646 0.26447 0.26906 0.27660 Alpha virt. eigenvalues -- 0.27906 0.28330 0.29577 0.31449 0.32046 Alpha virt. eigenvalues -- 0.34646 0.35077 0.35830 0.36936 0.37236 Alpha virt. eigenvalues -- 0.39141 0.40316 0.40474 0.42953 0.43423 Alpha virt. eigenvalues -- 0.44515 0.46476 0.47576 0.48405 0.50233 Alpha virt. eigenvalues -- 0.50945 0.51425 0.52456 0.53146 0.53787 Alpha virt. eigenvalues -- 0.54823 0.56186 0.57134 0.59862 0.60626 Alpha virt. eigenvalues -- 0.60986 0.62223 0.63004 0.63917 0.64837 Alpha virt. eigenvalues -- 0.65623 0.65936 0.68233 0.69207 0.70165 Alpha virt. eigenvalues -- 0.71037 0.71517 0.73958 0.75013 0.75815 Alpha virt. eigenvalues -- 0.76642 0.76885 0.78341 0.80216 0.81267 Alpha virt. eigenvalues -- 0.81736 0.82963 0.83550 0.84979 0.85553 Alpha virt. eigenvalues -- 0.86283 0.86940 0.88937 0.90708 0.98501 Alpha virt. eigenvalues -- 0.99603 1.02620 1.02984 1.04686 1.09334 Alpha virt. eigenvalues -- 1.12164 1.13458 1.15426 1.17748 1.18824 Alpha virt. eigenvalues -- 1.19572 1.22828 1.25348 1.27847 1.28821 Alpha virt. eigenvalues -- 1.30705 1.31471 1.32158 1.32790 1.33087 Alpha virt. eigenvalues -- 1.35766 1.37005 1.38186 1.40581 1.41352 Alpha virt. eigenvalues -- 1.42174 1.42638 1.43834 1.44890 1.47286 Alpha virt. eigenvalues -- 1.48299 1.48659 1.49997 1.51510 1.53219 Alpha virt. eigenvalues -- 1.54173 1.57733 1.59250 1.64091 1.66404 Alpha virt. eigenvalues -- 1.67681 1.69492 1.72825 1.74497 1.78943 Alpha virt. eigenvalues -- 1.84314 1.87277 1.89245 1.89723 1.92628 Alpha virt. eigenvalues -- 1.97110 1.97301 1.99045 2.01635 2.03958 Alpha virt. eigenvalues -- 2.06347 2.08501 2.09271 2.12671 2.15404 Alpha virt. eigenvalues -- 2.16185 2.17944 2.21215 2.23351 2.27634 Alpha virt. eigenvalues -- 2.28059 2.37010 2.38264 2.44526 2.49166 Alpha virt. eigenvalues -- 2.53538 2.56994 2.58464 2.59107 2.60563 Alpha virt. eigenvalues -- 2.63044 2.64070 2.67115 2.71927 2.72549 Alpha virt. eigenvalues -- 2.73998 2.75784 2.77181 2.79961 2.81619 Alpha virt. eigenvalues -- 2.82769 2.85163 2.87080 2.91049 2.94145 Alpha virt. eigenvalues -- 3.04147 3.07208 3.08760 3.09888 3.14092 Alpha virt. eigenvalues -- 3.16355 3.18310 3.20246 3.23603 3.24756 Alpha virt. eigenvalues -- 3.27146 3.28479 3.30893 3.34951 3.37347 Alpha virt. eigenvalues -- 3.38317 3.41398 3.43665 3.46017 3.47226 Alpha virt. eigenvalues -- 3.48399 3.49359 3.50243 3.52612 3.53503 Alpha virt. eigenvalues -- 3.56853 3.57634 3.59990 3.61069 3.64560 Alpha virt. eigenvalues -- 3.66181 3.67017 3.68372 3.73020 3.77642 Alpha virt. eigenvalues -- 3.79123 3.79582 3.88349 3.90914 3.91753 Alpha virt. eigenvalues -- 3.92850 3.94731 3.96257 4.01859 4.08720 Alpha virt. eigenvalues -- 4.10648 4.16623 4.21721 4.26268 4.36136 Alpha virt. eigenvalues -- 4.55222 4.63652 4.75491 4.83093 4.87245 Alpha virt. eigenvalues -- 4.97833 5.01357 5.06561 5.10112 5.28905 Alpha virt. eigenvalues -- 5.36273 5.38747 6.35672 6.36136 6.39382 Alpha virt. eigenvalues -- 6.40790 6.41581 6.43586 6.46952 6.74426 Alpha virt. eigenvalues -- 6.77438 9.02693 9.03414 9.04555 9.14334 Alpha virt. eigenvalues -- 9.15382 9.15703 9.16284 9.25837 9.27109 Alpha virt. eigenvalues -- 9.43069 9.59481 9.61786 9.66619 9.80023 Alpha virt. eigenvalues -- 9.81575 23.63629 23.86853 23.99394 24.06469 Alpha virt. eigenvalues -- 24.09925 24.12855 24.17911 35.70290 66.83031 Alpha virt. eigenvalues -- 66.84717 66.87141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014441 -0.845125 0.517636 -0.199415 0.242719 -0.537750 2 C -0.845125 14.184305 -1.703961 -0.620407 -1.649434 -1.372864 3 C 0.517636 -1.703961 17.969135 -0.316126 -0.313673 -1.320371 4 C -0.199415 -0.620407 -0.316126 7.276017 0.117274 0.562936 5 C 0.242719 -1.649434 -0.313673 0.117274 7.258872 0.332339 6 C -0.537750 -1.372864 -1.320371 0.562936 0.332339 8.923623 7 C 0.261415 -2.063405 -8.691836 -0.935457 -0.365357 -0.673999 8 H 0.005385 -0.046985 0.010716 -0.009604 -0.001664 -0.099222 9 N 0.013763 0.074775 -0.020104 0.000072 -0.125906 0.005743 10 H 0.000279 -0.005707 -0.001399 -0.001384 0.046567 -0.001816 11 H -0.000056 -0.010197 -0.007135 0.008064 -0.023213 -0.008921 12 H 0.000632 -0.003503 0.024464 -0.013052 0.473202 -0.132789 13 H 0.000578 0.023277 -0.046851 0.411894 -0.075899 0.030050 14 H -0.002265 -0.099948 0.454086 -0.058314 0.038212 -0.010069 15 F 0.235186 0.239347 -0.107305 -0.016066 -0.008693 -0.019893 16 F 0.180252 -0.073860 0.050077 0.013672 0.005449 0.134005 17 F 0.159121 -0.011317 -0.180918 0.071047 -0.005774 0.026755 7 8 9 10 11 12 1 C 0.261415 0.005385 0.013763 0.000279 -0.000056 0.000632 2 C -2.063405 -0.046985 0.074775 -0.005707 -0.010197 -0.003503 3 C -8.691836 0.010716 -0.020104 -0.001399 -0.007135 0.024464 4 C -0.935457 -0.009604 0.000072 -0.001384 0.008064 -0.013052 5 C -0.365357 -0.001664 -0.125906 0.046567 -0.023213 0.473202 6 C -0.673999 -0.099222 0.005743 -0.001816 -0.008921 -0.132789 7 C 18.030912 0.478207 0.120808 -0.054265 0.023937 -0.010780 8 H 0.478207 0.562641 -0.008341 0.006660 -0.000111 -0.000312 9 N 0.120808 -0.008341 6.711306 0.364020 0.362729 -0.007717 10 H -0.054265 0.006660 0.364020 0.457909 -0.036076 -0.000060 11 H 0.023937 -0.000111 0.362729 -0.036076 0.461304 0.006832 12 H -0.010780 -0.000312 -0.007717 -0.000060 0.006832 0.593307 13 H -0.006069 0.000076 -0.000850 0.000031 -0.000036 -0.006481 14 H 0.016543 -0.000338 0.000411 -0.000006 -0.000007 -0.000380 15 F -0.126013 0.000879 0.000382 -0.000014 0.000001 -0.000001 16 F -0.148884 0.008841 -0.001128 0.000097 0.000004 -0.000005 17 F 0.100923 0.000411 -0.000099 0.000001 -0.000001 -0.000001 13 14 15 16 17 1 C 0.000578 -0.002265 0.235186 0.180252 0.159121 2 C 0.023277 -0.099948 0.239347 -0.073860 -0.011317 3 C -0.046851 0.454086 -0.107305 0.050077 -0.180918 4 C 0.411894 -0.058314 -0.016066 0.013672 0.071047 5 C -0.075899 0.038212 -0.008693 0.005449 -0.005774 6 C 0.030050 -0.010069 -0.019893 0.134005 0.026755 7 C -0.006069 0.016543 -0.126013 -0.148884 0.100923 8 H 0.000076 -0.000338 0.000879 0.008841 0.000411 9 N -0.000850 0.000411 0.000382 -0.001128 -0.000099 10 H 0.000031 -0.000006 -0.000014 0.000097 0.000001 11 H -0.000036 -0.000007 0.000001 0.000004 -0.000001 12 H -0.006481 -0.000380 -0.000001 -0.000005 -0.000001 13 H 0.585872 -0.005245 0.000027 0.000020 -0.000004 14 H -0.005245 0.556158 0.000761 0.000374 0.006872 15 F 0.000027 0.000761 9.102696 -0.010631 -0.011334 16 F 0.000020 0.000374 -0.010631 9.144112 0.008890 17 F -0.000004 0.006872 -0.011334 0.008890 9.156334 Mulliken charges: 1 1 C 0.953205 2 C -0.014990 3 C -0.316436 4 C -0.291150 5 C 0.054978 6 C 0.162243 7 C 0.043319 8 H 0.092762 9 N -0.489865 10 H 0.225163 11 H 0.222883 12 H 0.076642 13 H 0.089611 14 H 0.103156 15 F -0.279329 16 F -0.311286 17 F -0.320906 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.953205 2 C -0.014990 3 C -0.213280 4 C -0.201539 5 C 0.131620 6 C 0.162243 7 C 0.136081 9 N -0.041819 15 F -0.279329 16 F -0.311286 17 F -0.320906 Electronic spatial extent (au): = 1778.5694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9314 Y= -0.2335 Z= 0.8556 Tot= 4.0302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5621 YY= -55.2803 ZZ= -67.2592 XY= -2.8866 XZ= 3.6797 YZ= -1.9099 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4717 YY= 4.7536 ZZ= -7.2253 XY= -2.8866 XZ= 3.6797 YZ= -1.9099 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6346 YYY= -12.4449 ZZZ= -0.2137 XYY= 0.1593 XXY= -7.7640 XXZ= 12.9472 XZZ= -17.7991 YZZ= -4.1459 YYZ= 5.2066 XYZ= -6.7781 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1295.7862 YYYY= -481.2007 ZZZZ= -140.7566 XXXY= -22.8414 XXXZ= 48.3395 YYYX= -20.3165 YYYZ= -9.9902 ZZZX= 4.8382 ZZZY= -1.4436 XXYY= -307.1283 XXZZ= -290.1869 YYZZ= -125.0904 XXYZ= -21.5163 YYXZ= 11.4633 ZZXY= 0.0614 N-N= 6.201606154153D+02 E-N=-2.710966925961D+03 KE= 6.227093685603D+02 B after Tr= 0.000315 -0.020344 0.005247 Rot= 0.999994 0.001043 0.000497 0.003232 Ang= 0.39 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,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 N,6,B8,7,A7,2,D6,0 H,9,B9,6,A8,7,D7,0 H,9,B10,6,A9,7,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,4,A12,5,D11,0 F,1,B14,2,A13,3,D12,0 F,1,B15,2,A14,3,D13,0 F,1,B16,2,A15,3,D14,0 Variables: B1=1.50331996 B2=1.39129881 B3=1.39076737 B4=1.38648948 B5=1.40094351 B6=1.38960426 B7=1.08330112 B8=1.39359712 B9=1.00932714 B10=1.00922753 B11=1.08460737 B12=1.08331642 B13=1.08086779 B14=1.35706184 B15=1.35171301 B16=1.34872232 A1=119.92693407 A2=118.54379958 A3=120.93542183 A4=120.55836242 A5=121.13116855 A6=119.86647373 A7=120.58189714 A8=115.70414643 A9=115.62724092 A10=119.47597142 A11=119.67199579 A12=120.91375677 A13=111.77654596 A14=112.35788012 A15=112.45466323 D1=177.52675725 D2=-0.11529027 D3=0.00615959 D4=0.13484349 D5=-179.34742537 D6=-176.97197593 D7=-24.34309987 D8=-158.33044397 D9=-179.45004674 D10=179.78679172 D11=-179.788393 D12=-92.70869259 D13=147.91343931 D14=27.03371992 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\C7H6F3N1\BESSELMAN\25- Sep-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H6NF3 meta-trifluoromethylaniline\\0,1\C,0.0045347374,0.0132629491,-0.01516 96721\C,0.0205167774,-0.0656473834,1.4859927547\C,1.231937055,-0.03792 27417,2.1696627222\C,1.2109735283,-0.0600347961,3.5600962723\C,0.01162 73026,-0.1062380465,4.2542050221\C,-1.2087133602,-0.1318353248,3.56663 23663\C,-1.1888831231,-0.1115874501,2.1688114734\H,-2.1198048065,-0.14 32269615,1.6157065229\N,-2.4142821804,-0.2411789832,4.2571109797\H,-3. 2339765791,0.0735463311,3.7593255418\H,-2.4013192755,0.0843752515,5.21 23002846\H,0.013866788,-0.1305031841,5.338538616\H,2.1436828513,-0.042 5694646,4.1108437247\H,2.1672128469,-0.0053265079,1.6288560446\F,-0.12 66535026,1.2918104182,-0.4507415358\F,-1.0235308661,-0.6782987683,-0.5 554951073\F,1.1375951652,-0.4655716565,-0.5682911705\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-624.853663\RMSD=7.182e-09\RMSF=2.562e-05\Dipole =-0.4770959,0.2796625,1.4860277\Quadrupole=4.545447,-5.5968663,1.05141 93,-1.767016,-1.5916421,2.0657172\PG=C01 [X(C7H6F3N1)]\\@ The archive entry for this job was punched. REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 1 hours 41 minutes 18.6 seconds. Elapsed time: 0 days 1 hours 41 minutes 38.7 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 11:53:51 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-1704971/164747/Gau-486992.chk" ----------------------------------- C7H6NF3 meta-trifluoromethylaniline ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0045347374,0.0132629491,-0.0151696721 C,0,0.0205167774,-0.0656473834,1.4859927547 C,0,1.231937055,-0.0379227417,2.1696627222 C,0,1.2109735283,-0.0600347961,3.5600962723 C,0,0.0116273026,-0.1062380465,4.2542050221 C,0,-1.2087133602,-0.1318353248,3.5666323663 C,0,-1.1888831231,-0.1115874501,2.1688114734 H,0,-2.1198048065,-0.1432269615,1.6157065229 N,0,-2.4142821804,-0.2411789832,4.2571109797 H,0,-3.2339765791,0.0735463311,3.7593255418 H,0,-2.4013192755,0.0843752515,5.2123002846 H,0,0.013866788,-0.1305031841,5.338538616 H,0,2.1436828513,-0.0425694646,4.1108437247 H,0,2.1672128469,-0.0053265079,1.6288560446 F,0,-0.1266535026,1.2918104182,-0.4507415358 F,0,-1.0235308661,-0.6782987683,-0.5554951073 F,0,1.1375951652,-0.4655716565,-0.5682911705 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5033 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.3571 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.3517 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.3487 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3913 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3896 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3908 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0809 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3865 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4009 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0846 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3981 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.3936 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0093 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0092 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.7765 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 112.3579 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 112.4547 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 106.2717 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 106.5033 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.0602 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.9269 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.8916 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 121.1312 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.5438 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.5416 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 120.9138 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.9354 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 119.672 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.3925 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.5584 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.964 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.476 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.5596 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.785 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.5819 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.2715 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.8665 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.8583 calculate D2E/DX2 analytically ! ! A25 A(6,9,10) 115.7041 calculate D2E/DX2 analytically ! ! A26 A(6,9,11) 115.6272 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 112.1247 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -92.7087 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,7) 84.7415 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 147.9134 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -34.6364 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 27.0337 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) -155.5161 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 177.5268 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,14) -2.7989 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.1348 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,14) 179.8092 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -177.4633 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 3.2342 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.045 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.3474 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.1153 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 179.7868 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -179.7884 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,13) 0.1137 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0062 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 179.5386 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) -179.8962 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) -0.3637 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0847 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 176.9847 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) -179.45 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,9) -2.55 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) -0.0654 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 179.2371 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) -176.972 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) 2.3305 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 158.8196 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 24.8323 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) -24.3431 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -158.3304 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 0.004535 0.013263 -0.015170 2 6 0 0.020517 -0.065647 1.485993 3 6 0 1.231937 -0.037923 2.169663 4 6 0 1.210974 -0.060035 3.560096 5 6 0 0.011627 -0.106238 4.254205 6 6 0 -1.208713 -0.131835 3.566632 7 6 0 -1.188883 -0.111587 2.168811 8 1 0 -2.119805 -0.143227 1.615707 9 7 0 -2.414282 -0.241179 4.257111 10 1 0 -3.233977 0.073546 3.759326 11 1 0 -2.401319 0.084375 5.212300 12 1 0 0.013867 -0.130503 5.338539 13 1 0 2.143683 -0.042569 4.110844 14 1 0 2.167213 -0.005327 1.628856 15 9 0 -0.126654 1.291810 -0.450742 16 9 0 -1.023531 -0.678299 -0.555495 17 9 0 1.137595 -0.465572 -0.568291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503320 0.000000 3 C 2.506517 1.391299 0.000000 4 C 3.774042 2.391469 1.390767 0.000000 5 C 4.271053 2.768524 2.416431 1.386489 0.000000 6 C 3.784485 2.417529 2.813737 2.420761 1.400944 7 C 2.491908 1.389604 2.421941 2.774463 2.406267 8 H 2.682735 2.145652 3.398842 3.857675 3.392056 9 N 4.916075 3.692987 4.206384 3.696095 2.429661 10 H 4.973772 3.972297 4.741713 4.451417 3.288035 11 H 5.754966 4.446703 4.740586 3.974832 2.603189 12 H 5.355646 3.853097 3.396180 2.144968 1.084607 13 H 4.647909 3.376123 2.144641 1.083316 2.137818 14 H 2.716679 2.152290 1.080868 2.155708 3.398410 15 F 1.357062 2.369660 3.237356 4.438868 4.910212 16 F 1.351713 2.373405 3.594955 4.723701 4.952981 17 F 1.348722 2.372317 2.772756 4.148907 4.965218 6 7 8 9 10 6 C 0.000000 7 C 1.398108 0.000000 8 H 2.153214 1.083301 0.000000 9 N 1.393597 2.424746 2.659573 0.000000 10 H 2.044750 2.597387 2.425587 1.009327 0.000000 11 H 2.043839 3.281955 3.614767 1.009228 1.674685 12 H 2.152755 3.390300 4.290943 2.660384 3.617186 13 H 3.397454 3.857752 4.940968 4.564634 5.390387 14 H 3.894594 3.400915 4.289255 5.287102 5.806718 15 F 4.397376 3.155933 3.209703 5.454097 5.372550 16 F 4.162313 2.787535 2.490429 5.028562 4.906019 17 F 4.765935 3.609645 3.935023 5.995889 6.174913 11 12 13 14 15 11 H 0.000000 12 H 2.428010 0.000000 13 H 4.678287 2.459895 0.000000 14 H 5.806945 4.291190 2.482379 0.000000 15 F 6.221097 5.963094 5.267168 3.356950 0.000000 16 F 5.978916 6.009651 5.675395 3.924937 2.167185 17 F 6.800117 6.022099 4.804732 2.469695 2.168072 16 17 16 F 0.000000 17 F 2.171608 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 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 -1.736592 -0.184742 -0.003079 2 6 0 -0.283569 0.199467 -0.035914 3 6 0 0.079962 1.542279 -0.015609 4 6 0 1.432775 1.864265 0.005759 5 6 0 2.401549 0.872389 0.009284 6 6 0 2.036354 -0.479997 -0.008806 7 6 0 0.676730 -0.804929 -0.032239 8 1 0 0.370876 -1.843812 -0.059026 9 7 0 3.005398 -1.479758 -0.068340 10 1 0 2.713412 -2.391954 0.250066 11 1 0 3.915836 -1.226861 0.286182 12 1 0 3.452226 1.141396 0.018494 13 1 0 1.736412 2.904083 0.018268 14 1 0 -0.674927 2.315830 -0.021774 15 9 0 -2.171983 -0.399752 1.264132 16 9 0 -1.982600 -1.324653 -0.686607 17 9 0 -2.533735 0.769653 -0.525326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1081466 0.7427132 0.6084620 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.1606154153 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 333 RedAO= T EigKep= 2.03D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164747/Gau-486992.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) = -624.853663038 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 333 NBasis= 333 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 333 NOA= 41 NOB= 41 NVA= 292 NVB= 292 **** Warning!!: The largest alpha MO coefficient is 0.15181512D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.22D-14 1.85D-09 XBig12= 1.29D+02 6.12D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.22D-14 1.85D-09 XBig12= 3.47D+01 9.41D-01. 51 vectors produced by pass 2 Test12= 2.22D-14 1.85D-09 XBig12= 5.24D-01 1.03D-01. 51 vectors produced by pass 3 Test12= 2.22D-14 1.85D-09 XBig12= 4.30D-03 6.06D-03. 51 vectors produced by pass 4 Test12= 2.22D-14 1.85D-09 XBig12= 1.37D-05 4.27D-04. 49 vectors produced by pass 5 Test12= 2.22D-14 1.85D-09 XBig12= 2.34D-08 1.46D-05. 18 vectors produced by pass 6 Test12= 2.22D-14 1.85D-09 XBig12= 3.35D-11 4.57D-07. 3 vectors produced by pass 7 Test12= 2.22D-14 1.85D-09 XBig12= 4.35D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 325 with 54 vectors. Isotropic polarizability for W= 0.000000 93.15 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.71153 -24.71095 -24.70658 -14.33829 -10.42678 Alpha occ. eigenvalues -- -10.23408 -10.20642 -10.19042 -10.18993 -10.18708 Alpha occ. eigenvalues -- -10.18447 -1.31488 -1.22900 -1.22374 -0.94261 Alpha occ. eigenvalues -- -0.87018 -0.79142 -0.75425 -0.70988 -0.64224 Alpha occ. eigenvalues -- -0.63189 -0.59477 -0.59235 -0.57955 -0.53373 Alpha occ. eigenvalues -- -0.51296 -0.49665 -0.47361 -0.47211 -0.45772 Alpha occ. eigenvalues -- -0.44872 -0.43601 -0.42658 -0.41421 -0.41304 Alpha occ. eigenvalues -- -0.40541 -0.38298 -0.36565 -0.33604 -0.27699 Alpha occ. eigenvalues -- -0.23089 Alpha virt. eigenvalues -- -0.04070 -0.01911 -0.01040 0.00946 0.01846 Alpha virt. eigenvalues -- 0.03810 0.04097 0.04788 0.05356 0.06782 Alpha virt. eigenvalues -- 0.07101 0.07470 0.08111 0.10302 0.10873 Alpha virt. eigenvalues -- 0.11361 0.11536 0.11876 0.12396 0.12984 Alpha virt. eigenvalues -- 0.13763 0.14196 0.14928 0.15389 0.15929 Alpha virt. eigenvalues -- 0.16467 0.17174 0.18117 0.18878 0.19533 Alpha virt. eigenvalues -- 0.19602 0.20212 0.20997 0.21263 0.21647 Alpha virt. eigenvalues -- 0.22079 0.22403 0.22938 0.23560 0.24913 Alpha virt. eigenvalues -- 0.25139 0.25646 0.26447 0.26906 0.27660 Alpha virt. eigenvalues -- 0.27906 0.28330 0.29577 0.31449 0.32046 Alpha virt. eigenvalues -- 0.34646 0.35077 0.35830 0.36936 0.37236 Alpha virt. eigenvalues -- 0.39141 0.40316 0.40474 0.42953 0.43423 Alpha virt. eigenvalues -- 0.44515 0.46476 0.47576 0.48405 0.50233 Alpha virt. eigenvalues -- 0.50945 0.51425 0.52456 0.53146 0.53787 Alpha virt. eigenvalues -- 0.54823 0.56186 0.57134 0.59862 0.60626 Alpha virt. eigenvalues -- 0.60986 0.62223 0.63004 0.63917 0.64837 Alpha virt. eigenvalues -- 0.65623 0.65936 0.68233 0.69207 0.70165 Alpha virt. eigenvalues -- 0.71037 0.71517 0.73958 0.75013 0.75815 Alpha virt. eigenvalues -- 0.76642 0.76885 0.78341 0.80216 0.81267 Alpha virt. eigenvalues -- 0.81736 0.82963 0.83550 0.84979 0.85553 Alpha virt. eigenvalues -- 0.86283 0.86940 0.88937 0.90708 0.98501 Alpha virt. eigenvalues -- 0.99603 1.02620 1.02984 1.04686 1.09334 Alpha virt. eigenvalues -- 1.12164 1.13458 1.15426 1.17748 1.18824 Alpha virt. eigenvalues -- 1.19572 1.22828 1.25348 1.27847 1.28821 Alpha virt. eigenvalues -- 1.30705 1.31471 1.32158 1.32790 1.33087 Alpha virt. eigenvalues -- 1.35766 1.37005 1.38186 1.40581 1.41352 Alpha virt. eigenvalues -- 1.42174 1.42638 1.43834 1.44890 1.47286 Alpha virt. eigenvalues -- 1.48299 1.48659 1.49997 1.51510 1.53219 Alpha virt. eigenvalues -- 1.54173 1.57733 1.59250 1.64091 1.66404 Alpha virt. eigenvalues -- 1.67681 1.69492 1.72825 1.74497 1.78943 Alpha virt. eigenvalues -- 1.84314 1.87277 1.89245 1.89723 1.92628 Alpha virt. eigenvalues -- 1.97110 1.97301 1.99045 2.01635 2.03958 Alpha virt. eigenvalues -- 2.06347 2.08501 2.09271 2.12671 2.15404 Alpha virt. eigenvalues -- 2.16185 2.17944 2.21215 2.23351 2.27634 Alpha virt. eigenvalues -- 2.28059 2.37010 2.38264 2.44526 2.49166 Alpha virt. eigenvalues -- 2.53538 2.56994 2.58464 2.59107 2.60563 Alpha virt. eigenvalues -- 2.63044 2.64070 2.67115 2.71927 2.72549 Alpha virt. eigenvalues -- 2.73998 2.75784 2.77181 2.79961 2.81619 Alpha virt. eigenvalues -- 2.82769 2.85163 2.87080 2.91049 2.94145 Alpha virt. eigenvalues -- 3.04147 3.07208 3.08760 3.09888 3.14092 Alpha virt. eigenvalues -- 3.16355 3.18310 3.20246 3.23603 3.24756 Alpha virt. eigenvalues -- 3.27146 3.28479 3.30893 3.34951 3.37347 Alpha virt. eigenvalues -- 3.38317 3.41398 3.43665 3.46017 3.47226 Alpha virt. eigenvalues -- 3.48399 3.49359 3.50243 3.52612 3.53503 Alpha virt. eigenvalues -- 3.56853 3.57634 3.59990 3.61069 3.64560 Alpha virt. eigenvalues -- 3.66181 3.67017 3.68372 3.73020 3.77642 Alpha virt. eigenvalues -- 3.79123 3.79582 3.88349 3.90914 3.91753 Alpha virt. eigenvalues -- 3.92850 3.94731 3.96257 4.01859 4.08720 Alpha virt. eigenvalues -- 4.10648 4.16623 4.21721 4.26268 4.36136 Alpha virt. eigenvalues -- 4.55222 4.63652 4.75491 4.83093 4.87245 Alpha virt. eigenvalues -- 4.97833 5.01357 5.06561 5.10112 5.28905 Alpha virt. eigenvalues -- 5.36273 5.38747 6.35672 6.36136 6.39382 Alpha virt. eigenvalues -- 6.40790 6.41581 6.43586 6.46952 6.74426 Alpha virt. eigenvalues -- 6.77438 9.02693 9.03414 9.04555 9.14334 Alpha virt. eigenvalues -- 9.15382 9.15703 9.16284 9.25837 9.27109 Alpha virt. eigenvalues -- 9.43069 9.59481 9.61786 9.66619 9.80023 Alpha virt. eigenvalues -- 9.81575 23.63629 23.86853 23.99394 24.06469 Alpha virt. eigenvalues -- 24.09925 24.12855 24.17911 35.70290 66.83031 Alpha virt. eigenvalues -- 66.84717 66.87141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014440 -0.845125 0.517636 -0.199415 0.242719 -0.537750 2 C -0.845125 14.184304 -1.703961 -0.620407 -1.649434 -1.372864 3 C 0.517636 -1.703961 17.969134 -0.316126 -0.313673 -1.320371 4 C -0.199415 -0.620407 -0.316126 7.276017 0.117274 0.562936 5 C 0.242719 -1.649434 -0.313673 0.117274 7.258872 0.332339 6 C -0.537750 -1.372864 -1.320371 0.562936 0.332339 8.923623 7 C 0.261415 -2.063405 -8.691835 -0.935457 -0.365357 -0.673999 8 H 0.005385 -0.046985 0.010716 -0.009604 -0.001664 -0.099222 9 N 0.013763 0.074775 -0.020104 0.000072 -0.125906 0.005743 10 H 0.000279 -0.005707 -0.001399 -0.001384 0.046567 -0.001816 11 H -0.000056 -0.010197 -0.007135 0.008064 -0.023213 -0.008921 12 H 0.000632 -0.003503 0.024464 -0.013052 0.473202 -0.132789 13 H 0.000578 0.023277 -0.046851 0.411894 -0.075899 0.030050 14 H -0.002265 -0.099948 0.454086 -0.058314 0.038212 -0.010069 15 F 0.235186 0.239347 -0.107305 -0.016066 -0.008693 -0.019893 16 F 0.180252 -0.073860 0.050077 0.013672 0.005449 0.134005 17 F 0.159121 -0.011317 -0.180918 0.071047 -0.005774 0.026755 7 8 9 10 11 12 1 C 0.261415 0.005385 0.013763 0.000279 -0.000056 0.000632 2 C -2.063405 -0.046985 0.074775 -0.005707 -0.010197 -0.003503 3 C -8.691835 0.010716 -0.020104 -0.001399 -0.007135 0.024464 4 C -0.935457 -0.009604 0.000072 -0.001384 0.008064 -0.013052 5 C -0.365357 -0.001664 -0.125906 0.046567 -0.023213 0.473202 6 C -0.673999 -0.099222 0.005743 -0.001816 -0.008921 -0.132789 7 C 18.030911 0.478207 0.120808 -0.054265 0.023937 -0.010780 8 H 0.478207 0.562641 -0.008341 0.006660 -0.000111 -0.000312 9 N 0.120808 -0.008341 6.711306 0.364020 0.362729 -0.007717 10 H -0.054265 0.006660 0.364020 0.457909 -0.036076 -0.000060 11 H 0.023937 -0.000111 0.362729 -0.036076 0.461304 0.006832 12 H -0.010780 -0.000312 -0.007717 -0.000060 0.006832 0.593306 13 H -0.006069 0.000076 -0.000850 0.000031 -0.000036 -0.006481 14 H 0.016543 -0.000338 0.000411 -0.000006 -0.000007 -0.000380 15 F -0.126013 0.000879 0.000382 -0.000014 0.000001 -0.000001 16 F -0.148884 0.008841 -0.001128 0.000097 0.000004 -0.000005 17 F 0.100923 0.000411 -0.000099 0.000001 -0.000001 -0.000001 13 14 15 16 17 1 C 0.000578 -0.002265 0.235186 0.180252 0.159121 2 C 0.023277 -0.099948 0.239347 -0.073860 -0.011317 3 C -0.046851 0.454086 -0.107305 0.050077 -0.180918 4 C 0.411894 -0.058314 -0.016066 0.013672 0.071047 5 C -0.075899 0.038212 -0.008693 0.005449 -0.005774 6 C 0.030050 -0.010069 -0.019893 0.134005 0.026755 7 C -0.006069 0.016543 -0.126013 -0.148884 0.100923 8 H 0.000076 -0.000338 0.000879 0.008841 0.000411 9 N -0.000850 0.000411 0.000382 -0.001128 -0.000099 10 H 0.000031 -0.000006 -0.000014 0.000097 0.000001 11 H -0.000036 -0.000007 0.000001 0.000004 -0.000001 12 H -0.006481 -0.000380 -0.000001 -0.000005 -0.000001 13 H 0.585872 -0.005245 0.000027 0.000020 -0.000004 14 H -0.005245 0.556158 0.000761 0.000374 0.006872 15 F 0.000027 0.000761 9.102696 -0.010631 -0.011334 16 F 0.000020 0.000374 -0.010631 9.144112 0.008890 17 F -0.000004 0.006872 -0.011334 0.008890 9.156334 Mulliken charges: 1 1 C 0.953205 2 C -0.014990 3 C -0.316436 4 C -0.291150 5 C 0.054978 6 C 0.162243 7 C 0.043319 8 H 0.092762 9 N -0.489865 10 H 0.225163 11 H 0.222883 12 H 0.076642 13 H 0.089611 14 H 0.103156 15 F -0.279329 16 F -0.311286 17 F -0.320906 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.953205 2 C -0.014990 3 C -0.213280 4 C -0.201539 5 C 0.131620 6 C 0.162243 7 C 0.136081 9 N -0.041819 15 F -0.279329 16 F -0.311286 17 F -0.320906 APT charges: 1 1 C 1.745386 2 C -0.045301 3 C -0.178199 4 C 0.078105 5 C -0.134216 6 C 0.520374 7 C -0.161557 8 H 0.055478 9 N -0.674129 10 H 0.187093 11 H 0.187704 12 H 0.031158 13 H 0.036498 14 H 0.067089 15 F -0.599905 16 F -0.559768 17 F -0.555812 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.745386 2 C -0.045301 3 C -0.111110 4 C 0.114603 5 C -0.103058 6 C 0.520374 7 C -0.106079 9 N -0.299332 15 F -0.599905 16 F -0.559768 17 F -0.555812 Electronic spatial extent (au): = 1778.5694 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9314 Y= -0.2335 Z= 0.8556 Tot= 4.0302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5621 YY= -55.2803 ZZ= -67.2592 XY= -2.8866 XZ= 3.6797 YZ= -1.9099 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4717 YY= 4.7536 ZZ= -7.2253 XY= -2.8866 XZ= 3.6797 YZ= -1.9099 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6346 YYY= -12.4449 ZZZ= -0.2137 XYY= 0.1593 XXY= -7.7640 XXZ= 12.9472 XZZ= -17.7991 YZZ= -4.1459 YYZ= 5.2066 XYZ= -6.7781 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1295.7862 YYYY= -481.2006 ZZZZ= -140.7566 XXXY= -22.8414 XXXZ= 48.3395 YYYX= -20.3165 YYYZ= -9.9902 ZZZX= 4.8382 ZZZY= -1.4436 XXYY= -307.1283 XXZZ= -290.1869 YYZZ= -125.0904 XXYZ= -21.5163 YYXZ= 11.4633 ZZXY= 0.0614 N-N= 6.201606154153D+02 E-N=-2.710966926523D+03 KE= 6.227093689542D+02 Exact polarizability: 115.437 -6.201 104.611 0.201 0.327 59.397 Approx polarizability: 172.115 -10.575 172.241 0.311 1.201 91.166 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 --- -0.0014 -0.0011 -0.0005 2.9914 3.9841 7.0634 Low frequencies --- 11.7755 125.3713 173.8677 Diagonal vibrational polarizability: 27.2423067 62.5341016 32.5624907 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 -- 11.5427 125.3707 173.8677 Red. masses -- 8.3782 6.3701 6.8744 Frc consts -- 0.0007 0.0590 0.1224 IR Inten -- 0.2728 0.5476 0.4626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.01 0.00 -0.07 0.03 0.04 -0.00 2 6 0.00 -0.02 0.02 -0.00 0.00 -0.28 -0.03 0.21 0.01 3 6 -0.01 -0.02 0.21 -0.01 -0.00 -0.14 0.07 0.19 0.00 4 6 -0.01 -0.01 0.24 -0.01 -0.00 0.11 0.11 0.05 0.01 5 6 -0.00 0.00 0.09 -0.02 -0.00 0.22 0.03 -0.04 0.01 6 6 0.01 0.00 -0.09 -0.01 -0.00 -0.00 -0.09 -0.00 0.00 7 6 0.01 -0.01 -0.12 -0.01 -0.00 -0.28 -0.11 0.15 0.01 8 1 0.02 -0.01 -0.26 -0.01 0.00 -0.38 -0.20 0.18 0.01 9 7 0.02 0.02 -0.25 0.00 0.00 0.12 -0.26 -0.16 -0.03 10 1 0.03 -0.03 -0.37 -0.07 -0.02 -0.02 -0.43 -0.12 -0.06 11 1 0.02 -0.03 -0.22 -0.08 -0.03 0.35 -0.21 -0.35 -0.02 12 1 -0.00 0.01 0.12 -0.02 -0.01 0.48 0.06 -0.12 0.01 13 1 -0.02 -0.01 0.38 -0.01 -0.00 0.27 0.21 0.02 0.01 14 1 -0.02 -0.02 0.32 -0.01 -0.00 -0.13 0.13 0.26 -0.00 15 9 -0.11 0.30 0.01 0.30 0.07 0.05 0.08 -0.06 0.00 16 9 0.04 -0.16 0.24 -0.14 -0.04 0.05 0.31 -0.04 0.01 17 9 0.05 -0.11 -0.29 -0.11 -0.03 0.06 -0.18 -0.16 -0.02 4 5 6 A A A Frequencies -- 219.8921 298.2251 315.5934 Red. masses -- 3.6092 1.0469 7.3877 Frc consts -- 0.1028 0.0549 0.4335 IR Inten -- 4.3516 16.3475 3.4357 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 0.12 -0.04 -0.06 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.02 3 6 -0.00 0.00 0.24 0.00 -0.00 -0.01 -0.16 -0.01 0.11 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.19 0.04 0.06 5 6 0.00 0.00 -0.24 0.01 0.01 -0.02 -0.17 0.05 -0.12 6 6 0.00 0.00 -0.12 0.01 0.01 -0.00 -0.11 0.02 0.04 7 6 0.00 0.01 -0.22 0.01 0.00 0.01 -0.07 -0.03 0.18 8 1 0.00 0.01 -0.31 0.01 0.00 0.07 -0.07 -0.03 0.28 9 7 0.00 -0.02 0.23 0.03 0.02 0.00 -0.21 -0.05 -0.02 10 1 -0.07 0.06 0.41 -0.19 -0.14 -0.65 -0.35 -0.04 -0.10 11 1 -0.07 0.05 0.35 -0.17 -0.20 0.66 -0.17 -0.22 -0.02 12 1 0.01 0.00 -0.35 0.01 0.01 -0.08 -0.18 0.09 -0.31 13 1 0.00 0.00 0.04 -0.00 0.00 -0.02 -0.21 0.05 0.06 14 1 -0.00 0.00 0.50 0.00 -0.00 -0.01 -0.23 -0.09 0.14 15 9 -0.02 -0.00 -0.00 -0.02 -0.01 0.00 0.33 0.01 0.01 16 9 0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 -0.04 17 9 0.00 -0.00 0.00 0.00 0.00 0.01 0.28 0.05 -0.10 7 8 9 A A A Frequencies -- 330.2602 355.5144 435.7872 Red. masses -- 6.5492 6.9634 4.2347 Frc consts -- 0.4209 0.5185 0.4738 IR Inten -- 0.3170 1.2399 0.9579 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.11 0.04 0.09 0.02 0.00 -0.02 -0.00 2 6 0.00 -0.01 -0.01 -0.02 -0.06 0.00 0.04 -0.13 0.01 3 6 -0.06 0.01 -0.16 -0.11 -0.08 -0.02 -0.07 -0.13 0.01 4 6 -0.08 0.04 -0.10 -0.13 -0.09 -0.03 -0.11 0.01 -0.03 5 6 -0.06 0.05 0.17 -0.21 -0.13 0.02 0.06 0.14 0.02 6 6 -0.04 0.04 -0.06 -0.12 -0.16 -0.01 0.16 0.09 0.02 7 6 -0.01 0.02 -0.27 -0.11 -0.18 -0.04 0.17 0.00 -0.00 8 1 0.01 0.02 -0.43 -0.19 -0.16 -0.06 0.32 -0.04 -0.06 9 7 -0.14 -0.05 0.03 0.16 0.11 0.00 -0.09 -0.17 -0.01 10 1 -0.28 0.01 0.08 0.42 -0.03 -0.15 -0.40 -0.03 0.08 11 1 -0.12 -0.15 0.04 0.01 0.38 0.18 0.04 -0.48 -0.10 12 1 -0.07 0.07 0.46 -0.21 -0.15 0.04 0.02 0.30 0.03 13 1 -0.09 0.05 -0.13 -0.08 -0.11 -0.05 -0.27 0.05 -0.07 14 1 -0.09 -0.02 -0.22 -0.16 -0.13 -0.03 -0.15 -0.20 0.01 15 9 -0.18 -0.10 0.02 0.04 0.17 0.03 -0.03 0.17 0.02 16 9 0.14 -0.05 0.11 0.34 0.11 -0.07 0.06 0.04 -0.12 17 9 0.29 0.12 0.08 -0.07 0.04 0.08 -0.09 -0.04 0.09 10 11 12 A A A Frequencies -- 458.5718 516.1353 537.9885 Red. masses -- 3.2790 4.6345 6.6432 Frc consts -- 0.4063 0.7274 1.1329 IR Inten -- 11.9769 52.0020 18.6269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.00 0.01 0.13 0.01 -0.07 0.04 2 6 0.00 -0.01 -0.15 -0.00 0.02 0.13 0.01 -0.13 0.01 3 6 -0.01 -0.01 -0.15 -0.02 0.02 -0.13 0.21 -0.17 -0.05 4 6 -0.01 -0.00 0.24 -0.03 0.00 0.07 0.19 0.02 0.05 5 6 0.00 0.01 -0.14 -0.02 -0.01 0.01 0.11 0.04 -0.03 6 6 0.01 0.01 -0.15 0.02 -0.01 -0.22 -0.19 0.14 -0.06 7 6 0.01 0.00 0.11 0.01 0.02 -0.01 -0.10 -0.13 -0.01 8 1 0.02 -0.01 0.49 -0.01 0.02 0.17 0.06 -0.18 0.08 9 7 0.00 -0.03 0.02 0.06 -0.06 -0.02 -0.26 0.28 0.09 10 1 -0.05 0.07 0.28 -0.09 0.14 0.47 -0.14 0.12 -0.33 11 1 -0.04 0.03 0.09 -0.16 0.06 0.48 -0.13 0.26 -0.30 12 1 -0.00 0.03 -0.08 -0.03 0.02 0.28 0.17 -0.22 0.04 13 1 -0.03 -0.00 0.66 -0.01 -0.00 0.27 0.06 0.06 0.16 14 1 -0.01 -0.01 -0.16 -0.03 0.02 -0.25 0.22 -0.16 -0.06 15 9 -0.06 0.01 -0.06 0.00 -0.04 0.19 -0.03 0.10 0.08 16 9 0.06 -0.06 0.05 -0.04 0.19 -0.08 -0.00 -0.00 -0.14 17 9 -0.00 0.07 0.09 0.04 -0.15 -0.16 0.06 -0.11 0.05 13 14 15 A A A Frequencies -- 570.4432 577.5966 650.5066 Red. masses -- 1.6331 7.1470 4.5044 Frc consts -- 0.3131 1.4048 1.1230 IR Inten -- 225.3619 11.9861 10.4241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 -0.07 0.16 -0.01 0.01 0.00 0.06 2 6 -0.01 -0.00 0.03 -0.00 -0.17 0.02 0.01 -0.01 -0.28 3 6 0.04 -0.00 0.04 0.08 -0.25 0.02 0.02 -0.01 -0.05 4 6 0.03 0.02 -0.04 0.01 -0.01 -0.02 0.01 0.04 0.10 5 6 0.00 -0.00 0.05 0.08 0.09 0.03 -0.01 0.01 -0.10 6 6 -0.05 0.03 0.00 -0.03 0.11 -0.00 -0.03 0.01 0.36 7 6 -0.02 -0.01 0.03 0.03 -0.14 0.01 -0.00 -0.02 -0.05 8 1 -0.01 -0.01 -0.04 0.24 -0.20 -0.03 0.02 -0.02 -0.30 9 7 0.02 -0.01 -0.13 -0.09 0.05 -0.06 0.01 -0.02 -0.12 10 1 -0.11 0.26 0.60 -0.27 0.22 0.31 0.01 0.09 0.25 11 1 -0.29 0.16 0.61 -0.19 0.01 0.26 -0.08 -0.00 0.16 12 1 0.02 -0.07 0.02 0.09 0.06 0.03 0.00 -0.02 -0.70 13 1 0.03 0.03 -0.13 -0.20 0.05 -0.07 0.00 0.04 0.06 14 1 0.04 0.00 0.01 0.02 -0.31 -0.01 0.00 -0.02 0.15 15 9 0.01 0.05 -0.04 0.09 -0.20 -0.04 -0.08 -0.04 0.12 16 9 -0.01 -0.07 -0.03 0.10 0.12 0.23 0.02 0.10 -0.00 17 9 0.01 0.01 0.06 -0.17 0.18 -0.19 0.05 -0.07 -0.03 16 17 18 A A A Frequencies -- 667.6602 709.3458 748.2693 Red. masses -- 8.8890 1.9540 9.5144 Frc consts -- 2.3346 0.5793 3.1387 IR Inten -- 12.8110 25.4518 2.1118 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 -0.01 -0.00 -0.00 -0.01 -0.19 -0.04 -0.00 2 6 0.30 -0.02 0.04 0.00 -0.00 0.20 0.02 -0.04 0.01 3 6 0.11 0.09 0.01 -0.00 0.00 -0.09 0.13 0.07 -0.01 4 6 0.02 0.38 -0.00 -0.00 -0.00 0.14 0.09 0.41 -0.00 5 6 -0.26 0.06 0.00 0.00 -0.00 -0.05 -0.12 0.11 -0.01 6 6 -0.06 -0.09 -0.04 -0.00 -0.00 0.05 0.00 -0.07 -0.00 7 6 0.04 -0.29 0.00 0.00 -0.00 -0.06 -0.03 -0.20 -0.01 8 1 -0.08 -0.26 0.02 0.01 0.01 -0.50 -0.06 -0.19 0.03 9 7 -0.01 -0.08 0.02 -0.00 0.00 0.01 0.10 -0.15 0.02 10 1 -0.05 -0.09 -0.05 0.01 -0.01 -0.01 0.09 -0.19 -0.12 11 1 0.02 -0.13 -0.04 0.00 -0.01 -0.00 0.17 -0.23 -0.11 12 1 -0.22 -0.08 0.07 0.00 0.00 -0.47 -0.08 -0.03 0.09 13 1 0.14 0.35 0.00 0.00 -0.00 -0.14 0.12 0.40 0.07 14 1 -0.17 -0.18 -0.04 0.01 0.00 -0.65 -0.02 -0.07 0.04 15 9 -0.06 -0.01 -0.22 0.03 0.01 -0.03 0.00 -0.02 0.29 16 9 -0.10 0.14 0.13 -0.01 -0.03 -0.00 0.04 -0.25 -0.17 17 9 -0.04 -0.18 0.09 -0.02 0.02 0.01 -0.08 0.25 -0.12 19 20 21 A A A Frequencies -- 798.2773 884.0551 896.0852 Red. masses -- 1.5409 1.6843 1.4301 Frc consts -- 0.5785 0.7756 0.6766 IR Inten -- 40.2115 23.3124 7.8254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 2 6 -0.00 0.00 0.11 -0.02 -0.00 0.06 0.00 -0.00 0.08 3 6 0.00 -0.00 -0.11 0.01 -0.02 0.04 0.00 0.00 -0.12 4 6 0.00 -0.01 -0.05 0.00 0.01 0.01 -0.00 -0.00 0.01 5 6 0.00 -0.00 -0.10 0.01 0.01 -0.08 -0.00 -0.00 0.11 6 6 -0.00 0.00 0.10 -0.01 0.00 0.12 0.00 -0.00 -0.01 7 6 -0.00 0.00 0.00 -0.02 0.01 -0.18 0.01 0.00 -0.08 8 1 0.00 0.01 -0.33 -0.04 -0.01 0.85 -0.00 -0.01 0.42 9 7 0.00 0.00 -0.02 0.01 -0.01 -0.03 -0.00 -0.00 0.00 10 1 -0.00 0.00 -0.02 0.05 -0.01 0.02 0.01 0.00 0.02 11 1 -0.01 -0.02 0.05 0.01 -0.01 -0.00 -0.00 0.02 -0.02 12 1 -0.00 -0.00 0.45 0.01 0.00 0.33 0.00 0.00 -0.62 13 1 -0.01 -0.01 0.64 -0.03 0.02 0.01 -0.00 -0.00 0.00 14 1 -0.00 -0.00 0.49 0.01 -0.01 -0.31 -0.01 -0.01 0.63 15 9 0.02 0.01 -0.03 0.01 0.01 -0.02 0.01 0.00 -0.02 16 9 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 17 9 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 22 23 24 A A A Frequencies -- 908.7165 977.9567 1014.1057 Red. masses -- 4.8236 1.3155 6.1389 Frc consts -- 2.3468 0.7413 3.7197 IR Inten -- 38.8242 0.4891 9.3661 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.01 0.00 -0.00 -0.00 -0.05 -0.02 -0.00 2 6 0.25 0.02 0.01 0.00 -0.00 -0.00 -0.06 -0.02 -0.00 3 6 -0.05 0.14 0.01 -0.00 0.00 0.07 0.26 -0.28 0.00 4 6 -0.02 -0.15 -0.00 0.00 0.00 -0.13 0.02 0.08 -0.00 5 6 -0.15 -0.17 -0.03 0.00 -0.00 0.07 -0.37 -0.12 -0.00 6 6 0.05 0.01 0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 7 6 0.25 -0.02 -0.04 -0.00 -0.00 -0.01 0.12 0.38 0.01 8 1 0.34 -0.05 0.19 -0.00 -0.00 0.03 0.21 0.37 -0.03 9 7 -0.15 0.16 -0.02 -0.00 -0.00 0.00 0.02 -0.02 0.01 10 1 -0.32 0.26 0.11 0.01 -0.00 0.00 0.03 -0.05 -0.07 11 1 -0.15 0.05 0.05 -0.00 0.00 -0.00 0.04 -0.01 -0.06 12 1 -0.17 -0.14 0.09 0.01 -0.00 -0.41 -0.35 -0.24 -0.03 13 1 0.40 -0.28 0.02 -0.02 -0.00 0.79 0.01 0.07 0.02 14 1 -0.09 0.09 -0.08 -0.00 -0.00 -0.42 0.25 -0.31 -0.01 15 9 -0.04 -0.02 0.09 -0.00 -0.00 0.00 0.01 0.00 -0.01 16 9 -0.02 -0.07 -0.04 0.00 0.00 0.00 0.01 0.02 0.01 17 9 -0.09 0.09 -0.05 0.00 -0.00 0.00 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 1076.2570 1081.8340 1099.7343 Red. masses -- 2.1294 2.2153 11.0766 Frc consts -- 1.4533 1.5276 7.8928 IR Inten -- 55.7256 60.5304 256.1194 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.06 -0.06 0.04 0.16 -0.03 0.01 0.07 0.83 2 6 0.14 0.06 0.01 0.05 0.06 0.01 0.08 0.04 -0.13 3 6 0.01 -0.09 -0.00 0.14 -0.03 0.00 0.02 -0.03 0.03 4 6 -0.04 -0.01 -0.00 -0.07 -0.12 -0.00 -0.02 -0.03 0.00 5 6 0.08 0.05 -0.00 -0.07 0.05 0.00 0.01 0.02 -0.00 6 6 -0.05 -0.06 -0.00 0.03 0.04 0.00 -0.01 -0.02 0.01 7 6 0.00 0.08 0.00 -0.09 -0.06 -0.01 0.01 0.02 0.02 8 1 -0.28 0.18 -0.01 -0.38 0.03 0.01 -0.18 0.08 -0.09 9 7 -0.05 -0.05 -0.00 0.05 0.02 -0.00 -0.02 -0.01 -0.00 10 1 0.44 -0.23 -0.09 -0.32 0.17 0.08 0.12 -0.06 -0.01 11 1 -0.24 0.46 0.11 0.18 -0.35 -0.07 -0.08 0.15 0.04 12 1 0.06 0.12 0.02 -0.17 0.42 -0.02 -0.02 0.14 0.01 13 1 -0.37 0.09 -0.01 -0.23 -0.09 0.00 -0.13 0.00 -0.01 14 1 -0.17 -0.27 0.01 0.38 0.20 0.00 -0.04 -0.10 -0.12 15 9 -0.04 -0.02 0.06 -0.02 -0.02 0.03 0.08 0.03 -0.24 16 9 -0.03 -0.04 -0.02 -0.02 -0.06 -0.03 -0.04 -0.13 -0.13 17 9 -0.04 0.02 -0.01 0.01 -0.03 0.01 -0.06 0.06 -0.10 28 29 30 A A A Frequencies -- 1139.9095 1151.7188 1197.3843 Red. masses -- 1.4818 3.9002 1.1324 Frc consts -- 1.1345 3.0481 0.9566 IR Inten -- 34.2054 152.7436 4.0271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.01 -0.11 0.41 -0.02 -0.00 -0.02 -0.00 2 6 -0.04 0.00 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 3 6 0.03 0.03 0.00 -0.12 -0.05 0.00 -0.02 -0.04 -0.00 4 6 0.01 -0.04 -0.00 0.04 0.07 0.00 0.07 -0.02 -0.00 5 6 -0.04 0.06 -0.00 0.04 -0.07 -0.00 -0.02 0.05 0.00 6 6 -0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 7 6 0.07 -0.04 -0.00 0.06 0.02 -0.01 -0.03 0.01 -0.00 8 1 0.44 -0.15 0.00 0.15 -0.00 0.02 -0.22 0.07 -0.00 9 7 -0.06 -0.05 -0.00 0.00 0.03 0.00 0.00 0.00 -0.00 10 1 0.35 -0.21 -0.08 -0.13 0.08 0.03 -0.04 0.02 0.02 11 1 -0.21 0.37 0.08 0.05 -0.10 -0.03 0.01 -0.02 -0.00 12 1 -0.14 0.45 0.00 0.16 -0.51 0.00 -0.13 0.49 -0.00 13 1 0.13 -0.07 0.00 0.15 0.04 -0.00 0.65 -0.19 0.01 14 1 0.27 0.27 -0.00 -0.48 -0.39 -0.02 -0.33 -0.34 -0.00 15 9 0.01 -0.00 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 16 9 0.00 -0.01 -0.00 -0.01 -0.10 -0.04 0.00 0.00 0.00 17 9 0.03 -0.03 0.01 0.07 -0.10 0.04 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1263.4081 1341.0403 1344.5622 Red. masses -- 2.8294 3.1262 2.9562 Frc consts -- 2.6609 3.3125 3.1488 IR Inten -- 136.4465 227.2694 50.8755 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.05 0.02 0.23 0.09 0.01 -0.07 0.04 -0.00 2 6 -0.08 0.01 0.00 -0.19 -0.17 0.00 0.12 -0.20 -0.00 3 6 -0.03 -0.02 -0.00 -0.08 -0.04 -0.00 0.07 0.08 0.00 4 6 0.03 -0.05 0.00 0.01 0.12 0.00 -0.15 -0.00 -0.00 5 6 -0.03 0.05 0.00 0.01 -0.03 -0.00 0.01 -0.05 -0.00 6 6 -0.16 0.15 -0.01 0.15 -0.10 0.01 0.05 0.24 -0.00 7 6 -0.06 0.01 0.00 0.02 0.02 -0.00 -0.10 0.04 0.00 8 1 0.74 -0.22 0.00 -0.40 0.14 -0.00 -0.34 0.12 -0.01 9 7 0.10 -0.08 0.01 -0.06 0.05 -0.01 0.00 -0.08 0.00 10 1 0.11 -0.11 -0.02 -0.07 0.06 0.01 0.38 -0.24 -0.09 11 1 0.16 -0.22 -0.05 -0.12 0.18 0.03 -0.10 0.21 0.06 12 1 0.02 -0.20 -0.01 0.00 0.05 0.00 0.07 -0.33 0.00 13 1 0.29 -0.13 0.00 0.35 0.04 0.01 0.51 -0.20 0.01 14 1 -0.02 -0.01 0.00 0.45 0.49 0.01 0.07 0.08 0.00 15 9 -0.03 -0.01 0.02 -0.02 -0.01 0.01 0.01 -0.00 -0.00 16 9 -0.03 -0.03 -0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 17 9 -0.04 0.02 -0.02 -0.03 0.01 -0.01 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1357.9066 1495.9564 1534.1825 Red. masses -- 2.1916 3.0953 2.5344 Frc consts -- 2.3810 4.0813 3.5146 IR Inten -- 23.2054 57.9176 19.6468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.00 0.05 -0.04 -0.00 0.04 0.02 -0.00 2 6 0.05 0.05 -0.00 -0.15 0.20 0.00 -0.11 -0.08 -0.00 3 6 -0.12 -0.10 -0.00 0.11 -0.02 0.00 -0.01 0.12 0.00 4 6 0.07 -0.06 0.00 -0.07 -0.06 -0.00 0.21 -0.08 0.00 5 6 -0.05 0.17 0.00 -0.07 0.11 -0.00 -0.10 -0.05 -0.00 6 6 -0.11 0.02 -0.00 0.24 0.02 0.01 0.01 0.16 0.00 7 6 0.14 -0.03 0.00 -0.02 -0.13 -0.00 0.09 -0.05 0.00 8 1 -0.52 0.17 -0.00 -0.04 -0.15 -0.00 -0.47 0.11 -0.01 9 7 0.02 -0.03 0.00 -0.07 -0.01 -0.00 -0.00 -0.05 0.00 10 1 0.04 -0.04 0.00 0.12 -0.07 -0.03 0.15 -0.11 -0.04 11 1 0.04 -0.07 -0.02 -0.17 0.28 0.06 -0.04 0.08 0.01 12 1 0.12 -0.51 -0.00 0.12 -0.64 0.00 -0.17 0.13 -0.00 13 1 0.24 -0.11 0.00 0.17 -0.15 0.00 -0.60 0.15 -0.01 14 1 0.34 0.35 0.00 -0.22 -0.36 -0.00 -0.34 -0.18 -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 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 17 9 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 1631.9694 1649.4728 1663.3722 Red. masses -- 5.4632 2.7247 1.4603 Frc consts -- 8.5729 4.3678 2.3806 IR Inten -- 16.8755 13.4622 139.5036 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.02 -0.00 0.00 -0.01 0.00 0.00 2 6 -0.08 -0.27 -0.00 -0.14 0.06 0.00 0.04 -0.04 -0.00 3 6 0.20 0.26 0.00 0.11 0.02 0.00 -0.03 0.00 -0.00 4 6 -0.07 -0.14 -0.00 -0.17 0.06 -0.00 0.06 -0.03 0.00 5 6 -0.00 0.29 0.00 0.10 -0.10 0.00 -0.04 0.05 0.00 6 6 -0.13 -0.27 -0.00 -0.14 0.02 -0.02 0.07 -0.05 -0.01 7 6 0.06 0.12 0.00 0.21 -0.07 0.00 -0.08 0.03 0.00 8 1 -0.00 0.14 0.00 -0.33 0.10 -0.00 0.12 -0.02 -0.00 9 7 0.03 0.03 0.00 -0.03 0.05 -0.01 -0.07 0.07 -0.02 10 1 -0.32 0.14 0.01 0.49 -0.08 0.15 0.65 -0.10 0.21 11 1 0.06 0.01 -0.06 0.11 -0.58 0.11 0.06 -0.64 0.20 12 1 0.18 -0.38 0.00 0.02 0.19 0.00 -0.01 -0.08 -0.00 13 1 -0.01 -0.18 -0.00 0.20 -0.05 0.00 -0.08 0.02 -0.00 14 1 -0.38 -0.29 -0.00 -0.04 -0.14 -0.00 -0.00 0.04 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 17 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 -- 3158.4778 3178.3297 3180.2002 Red. masses -- 1.0880 1.0905 1.0918 Frc consts -- 6.3952 6.4905 6.5060 IR Inten -- 9.6244 7.1996 6.9166 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 0.01 -0.00 -0.01 0.01 -0.00 4 6 0.01 0.03 0.00 -0.01 -0.03 -0.00 -0.02 -0.07 -0.00 5 6 -0.08 -0.02 -0.00 -0.01 -0.00 -0.00 -0.03 -0.01 -0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.02 -0.08 -0.00 0.01 0.03 0.00 8 1 0.00 0.01 0.00 0.26 0.87 0.02 -0.12 -0.40 -0.01 9 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 1 0.89 0.23 0.01 0.15 0.04 0.00 0.34 0.09 0.00 13 1 -0.11 -0.36 -0.00 0.10 0.36 0.00 0.22 0.78 0.01 14 1 -0.04 0.04 -0.00 0.06 -0.06 0.00 0.15 -0.16 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 17 9 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 3208.8801 3562.8349 3658.5437 Red. masses -- 1.0931 1.0474 1.0991 Frc consts -- 6.6313 7.8334 8.6674 IR Inten -- 1.2175 25.3937 20.1425 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 0.06 -0.06 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 0.03 -0.03 0.03 -0.06 -0.06 -0.00 10 1 0.00 0.00 -0.00 0.22 0.65 -0.20 0.20 0.63 -0.22 11 1 -0.00 -0.00 -0.00 -0.64 -0.19 -0.22 0.64 0.18 0.25 12 1 0.04 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.07 0.23 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.67 0.69 -0.01 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 17 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 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 9 and mass 18.99840 Atom 16 has atomic number 9 and mass 18.99840 Atom 17 has atomic number 9 and mass 18.99840 Molecular mass: 161.04523 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 856.079545 2429.929998 2966.070496 X 0.999907 -0.013235 0.003399 Y 0.013253 0.999897 -0.005494 Z -0.003326 0.005539 0.999979 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10118 0.03564 0.02920 Rotational constants (GHZ): 2.10815 0.74271 0.60846 Zero-point vibrational energy 317953.9 (Joules/Mol) 75.99281 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.61 180.38 250.16 316.38 429.08 (Kelvin) 454.07 475.17 511.51 627.00 659.78 742.60 774.05 820.74 831.03 935.93 960.61 1020.59 1076.59 1148.54 1271.96 1289.27 1307.44 1407.06 1459.07 1548.49 1556.52 1582.27 1640.08 1657.07 1722.77 1817.76 1929.46 1934.53 1953.72 2152.35 2207.35 2348.04 2373.22 2393.22 4544.35 4572.91 4575.60 4616.86 5126.12 5263.83 Zero-point correction= 0.121102 (Hartree/Particle) Thermal correction to Energy= 0.130506 Thermal correction to Enthalpy= 0.131450 Thermal correction to Gibbs Free Energy= 0.084905 Sum of electronic and zero-point Energies= -624.732561 Sum of electronic and thermal Energies= -624.723157 Sum of electronic and thermal Enthalpies= -624.722213 Sum of electronic and thermal Free Energies= -624.768758 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.894 36.046 97.962 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.138 Rotational 0.889 2.981 30.202 Vibrational 80.116 30.084 26.622 Vibration 1 0.593 1.987 7.726 Vibration 2 0.610 1.928 3.016 Vibration 3 0.627 1.875 2.393 Vibration 4 0.647 1.811 1.960 Vibration 5 0.691 1.677 1.427 Vibration 6 0.703 1.644 1.333 Vibration 7 0.713 1.615 1.259 Vibration 8 0.731 1.564 1.142 Vibration 9 0.796 1.392 0.840 Vibration 10 0.817 1.342 0.770 Vibration 11 0.871 1.214 0.619 Vibration 12 0.893 1.166 0.570 Vibration 13 0.927 1.095 0.503 Vibration 14 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.883744D-39 -39.053673 -89.924406 Total V=0 0.446112D+17 16.649444 38.336761 Vib (Bot) 0.123726D-52 -52.907539 -121.824111 Vib (Bot) 1 0.179506D+02 1.254079 2.887623 Vib (Bot) 2 0.162795D+01 0.211642 0.487323 Vib (Bot) 3 0.115760D+01 0.063558 0.146347 Vib (Bot) 4 0.899589D+00 -0.045956 -0.105818 Vib (Bot) 5 0.638330D+00 -0.194955 -0.448900 Vib (Bot) 6 0.597208D+00 -0.223875 -0.515490 Vib (Bot) 7 0.565663D+00 -0.247442 -0.569756 Vib (Bot) 8 0.517097D+00 -0.286428 -0.659524 Vib (Bot) 9 0.398013D+00 -0.400103 -0.921270 Vib (Bot) 10 0.371345D+00 -0.430222 -0.990622 Vib (Bot) 11 0.313842D+00 -0.503289 -1.158866 Vib (Bot) 12 0.295054D+00 -0.530098 -1.220595 Vib (Bot) 13 0.269681D+00 -0.569149 -1.310515 Vib (Bot) 14 0.264455D+00 -0.577648 -1.330083 Vib (V=0) 0.624565D+03 2.795578 6.437056 Vib (V=0) 1 0.184576D+02 1.266174 2.915474 Vib (V=0) 2 0.220301D+01 0.343016 0.789823 Vib (V=0) 3 0.176096D+01 0.245751 0.565862 Vib (V=0) 4 0.152920D+01 0.184465 0.424747 Vib (V=0) 5 0.131084D+01 0.117550 0.270670 Vib (V=0) 6 0.127888D+01 0.106830 0.245986 Vib (V=0) 7 0.125497D+01 0.098632 0.227109 Vib (V=0) 8 0.121930D+01 0.086110 0.198275 Vib (V=0) 9 0.113907D+01 0.056552 0.130215 Vib (V=0) 10 0.112281D+01 0.050308 0.115838 Vib (V=0) 11 0.109034D+01 0.037560 0.086486 Vib (V=0) 12 0.108057D+01 0.033651 0.077485 Vib (V=0) 13 0.106809D+01 0.028608 0.065873 Vib (V=0) 14 0.106563D+01 0.027606 0.063566 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.803296D+08 7.904876 18.201649 Rotational 0.889181D+06 5.948990 13.698056 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001145 0.000071446 0.000069586 2 6 0.000012080 0.000007191 -0.000071700 3 6 0.000005105 0.000034695 -0.000036096 4 6 0.000037158 -0.000016057 0.000043888 5 6 0.000006646 -0.000028516 0.000014883 6 6 -0.000046673 0.000011685 0.000014651 7 6 -0.000014243 -0.000008575 -0.000000447 8 1 0.000011136 0.000004970 0.000007627 9 7 0.000007975 -0.000002093 -0.000013020 10 1 0.000015502 0.000001898 0.000004974 11 1 0.000006856 -0.000013113 -0.000006075 12 1 0.000001932 0.000025094 -0.000005810 13 1 -0.000021202 0.000001021 -0.000012190 14 1 -0.000015981 -0.000021432 0.000013686 15 9 0.000006157 -0.000064416 0.000002496 16 9 -0.000020328 -0.000006077 -0.000017274 17 9 0.000006735 0.000002280 -0.000009180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071700 RMS 0.000025623 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062930 RMS 0.000013624 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 --- 0.00015 0.00470 0.01479 0.01512 0.01600 Eigenvalues --- 0.01698 0.01932 0.02129 0.02347 0.02520 Eigenvalues --- 0.02699 0.02900 0.11128 0.11856 0.11950 Eigenvalues --- 0.11960 0.12565 0.12982 0.13154 0.14612 Eigenvalues --- 0.18318 0.19232 0.19563 0.20110 0.21690 Eigenvalues --- 0.23171 0.24707 0.25896 0.30555 0.32587 Eigenvalues --- 0.34219 0.35173 0.35491 0.35758 0.36119 Eigenvalues --- 0.36971 0.38958 0.42341 0.44584 0.45772 Eigenvalues --- 0.46507 0.46704 0.46740 0.50590 0.50913 Angle between quadratic step and forces= 71.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058409 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84086 -0.00005 0.00000 -0.00017 -0.00017 2.84069 R2 2.56448 -0.00006 0.00000 -0.00021 -0.00021 2.56426 R3 2.55437 0.00003 0.00000 0.00014 0.00014 2.55451 R4 2.54872 0.00001 0.00000 0.00006 0.00006 2.54878 R5 2.62917 0.00000 0.00000 -0.00000 -0.00000 2.62917 R6 2.62597 0.00001 0.00000 0.00005 0.00005 2.62602 R7 2.62817 0.00003 0.00000 0.00008 0.00008 2.62825 R8 2.04254 -0.00002 0.00000 -0.00006 -0.00006 2.04248 R9 2.62009 0.00000 0.00000 -0.00000 -0.00000 2.62008 R10 2.04717 -0.00002 0.00000 -0.00007 -0.00007 2.04710 R11 2.64740 0.00002 0.00000 0.00005 0.00005 2.64745 R12 2.04961 -0.00001 0.00000 -0.00001 -0.00001 2.04960 R13 2.64204 0.00001 0.00000 0.00001 0.00001 2.64205 R14 2.63352 -0.00003 0.00000 -0.00010 -0.00010 2.63342 R15 2.04714 -0.00001 0.00000 -0.00004 -0.00004 2.04711 R16 1.90735 -0.00001 0.00000 -0.00003 -0.00003 1.90732 R17 1.90716 -0.00001 0.00000 -0.00003 -0.00003 1.90714 A1 1.95087 0.00003 0.00000 0.00018 0.00018 1.95105 A2 1.96101 0.00001 0.00000 -0.00003 -0.00003 1.96098 A3 1.96270 0.00000 0.00000 -0.00001 -0.00001 1.96269 A4 1.85479 -0.00002 0.00000 -0.00006 -0.00006 1.85473 A5 1.85883 -0.00002 0.00000 -0.00003 -0.00003 1.85881 A6 1.86855 -0.00001 0.00000 -0.00006 -0.00006 1.86850 A7 2.09312 0.00001 0.00000 0.00009 0.00009 2.09321 A8 2.07505 0.00000 0.00000 -0.00002 -0.00002 2.07503 A9 2.11414 -0.00001 0.00000 -0.00006 -0.00006 2.11408 A10 2.06898 0.00001 0.00000 0.00004 0.00004 2.06902 A11 2.10385 0.00000 0.00000 0.00002 0.00002 2.10387 A12 2.11034 -0.00001 0.00000 -0.00007 -0.00007 2.11027 A13 2.11072 -0.00001 0.00000 -0.00002 -0.00002 2.11070 A14 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A15 2.08379 0.00000 0.00000 0.00002 0.00002 2.08381 A16 2.10414 -0.00000 0.00000 0.00001 0.00001 2.10415 A17 2.09377 -0.00000 0.00000 -0.00002 -0.00002 2.09374 A18 2.08525 0.00000 0.00000 0.00002 0.00002 2.08527 A19 2.06925 0.00000 0.00000 -0.00002 -0.00002 2.06924 A20 2.10810 -0.00000 0.00000 0.00004 0.00004 2.10814 A21 2.10455 0.00000 0.00000 -0.00003 -0.00003 2.10452 A22 2.09913 0.00001 0.00000 0.00005 0.00005 2.09918 A23 2.09206 -0.00000 0.00000 -0.00001 -0.00001 2.09205 A24 2.09192 -0.00000 0.00000 -0.00004 -0.00004 2.09189 A25 2.01942 -0.00001 0.00000 0.00006 0.00006 2.01948 A26 2.01808 -0.00000 0.00000 0.00001 0.00001 2.01809 A27 1.95695 0.00001 0.00000 0.00010 0.00010 1.95705 D1 -1.61807 -0.00000 0.00000 -0.00094 -0.00094 -1.61901 D2 1.47902 0.00000 0.00000 -0.00063 -0.00063 1.47839 D3 2.58158 -0.00000 0.00000 -0.00096 -0.00096 2.58062 D4 -0.60452 0.00000 0.00000 -0.00065 -0.00065 -0.60517 D5 0.47183 -0.00000 0.00000 -0.00086 -0.00086 0.47097 D6 -2.71427 0.00000 0.00000 -0.00054 -0.00054 -2.71481 D7 3.09843 0.00001 0.00000 0.00020 0.00020 3.09863 D8 -0.04885 -0.00000 0.00000 -0.00028 -0.00028 -0.04913 D9 0.00235 0.00000 0.00000 -0.00012 -0.00012 0.00224 D10 3.13826 -0.00001 0.00000 -0.00061 -0.00061 3.13766 D11 -3.09732 -0.00001 0.00000 -0.00026 -0.00026 -3.09758 D12 0.05645 -0.00000 0.00000 -0.00020 -0.00020 0.05625 D13 -0.00078 -0.00000 0.00000 0.00006 0.00006 -0.00072 D14 -3.13020 0.00000 0.00000 0.00012 0.00012 -3.13008 D15 -0.00201 -0.00000 0.00000 -0.00002 -0.00002 -0.00203 D16 3.13787 0.00000 0.00000 0.00017 0.00017 3.13804 D17 -3.13790 0.00001 0.00000 0.00047 0.00047 -3.13743 D18 0.00198 0.00001 0.00000 0.00066 0.00066 0.00264 D19 0.00011 0.00000 0.00000 0.00021 0.00021 0.00032 D20 3.13354 0.00001 0.00000 0.00073 0.00073 3.13427 D21 -3.13978 -0.00000 0.00000 0.00003 0.00003 -3.13975 D22 -0.00635 0.00001 0.00000 0.00055 0.00055 -0.00580 D23 0.00148 -0.00000 0.00000 -0.00027 -0.00027 0.00121 D24 3.08897 -0.00001 0.00000 -0.00039 -0.00039 3.08858 D25 -3.13199 -0.00001 0.00000 -0.00078 -0.00078 -3.13278 D26 -0.04451 -0.00002 0.00000 -0.00091 -0.00091 -0.04541 D27 -0.00114 0.00000 0.00000 0.00013 0.00013 -0.00101 D28 3.12828 -0.00000 0.00000 0.00007 0.00007 3.12835 D29 -3.08874 0.00001 0.00000 0.00025 0.00025 -3.08849 D30 0.04068 0.00000 0.00000 0.00019 0.00019 0.04086 D31 2.77193 -0.00000 0.00000 -0.00134 -0.00134 2.77058 D32 0.43340 -0.00001 0.00000 -0.00159 -0.00159 0.43182 D33 -0.42487 -0.00001 0.00000 -0.00147 -0.00147 -0.42634 D34 -2.76339 -0.00001 0.00000 -0.00171 -0.00171 -2.76510 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003051 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-7.859041D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5032 -DE/DX = 0.0 ! ! R2 R(1,15) 1.3569 -DE/DX = -0.0001 ! ! R3 R(1,16) 1.3518 -DE/DX = 0.0 ! ! R4 R(1,17) 1.3488 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3913 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3908 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0808 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3865 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,6) 1.401 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0846 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3981 -DE/DX = 0.0 ! ! R14 R(6,9) 1.3935 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0833 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0093 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0092 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.7869 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.3559 -DE/DX = 0.0 ! ! A3 A(2,1,17) 112.454 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.2681 -DE/DX = 0.0 ! ! A5 A(15,1,17) 106.5018 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.057 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9321 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.8903 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.128 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.5462 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.543 -DE/DX = 0.0 ! ! A12 A(4,3,14) 120.9098 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.9341 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.6722 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.3936 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5588 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9627 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.4771 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.5585 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.7875 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.5802 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.2742 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.8658 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8563 -DE/DX = 0.0 ! ! A25 A(6,9,10) 115.7078 -DE/DX = 0.0 ! ! A26 A(6,9,11) 115.6279 -DE/DX = 0.0 ! ! A27 A(10,9,11) 112.1305 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -92.7626 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 84.7056 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 147.8584 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -34.6735 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 26.9847 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -155.5471 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.5385 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) -2.8151 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.1281 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) 179.7745 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -177.4782 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 3.2229 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.0415 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.3403 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.1164 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 179.7964 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -179.7614 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 0.1514 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0184 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 179.5806 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.8947 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) -0.3325 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0695 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 176.9624 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.4949 -DE/DX = 0.0 ! ! D26 D(12,5,6,9) -2.6019 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.058 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.241 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -176.9576 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 2.3414 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 158.7427 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 24.7414 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) -24.4273 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -158.4285 -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 0.158559D+01 0.403018D+01 0.134432D+02 x -0.477097D+00 -0.121266D+01 -0.404499D+01 y 0.279663D+00 0.710831D+00 0.237108D+01 z 0.148603D+01 0.377710D+01 0.125991D+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 0.931483D+02 0.138032D+02 0.153581D+02 aniso 0.526005D+02 0.779459D+01 0.867265D+01 xx 0.108181D+03 0.160308D+02 0.178367D+02 yx 0.166423D+01 0.246614D+00 0.274395D+00 yy 0.594814D+02 0.881423D+01 0.980715D+01 zx -0.798823D+01 -0.118373D+01 -0.131708D+01 zy -0.153328D+01 -0.227208D+00 -0.252803D+00 zz 0.111782D+03 0.165644D+02 0.184304D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00022993 0.02995174 -0.02502431 6 0.87850850 -0.61628932 2.59823737 6 3.45094593 -0.72989347 3.12947563 6 4.20264956 -1.23553121 5.59656838 6 2.43442236 -1.61488057 7.49243600 6 -0.15619330 -1.49648188 6.96006711 6 -0.91423546 -0.99190679 4.47991398 1 -2.90734292 -0.91457830 4.01911564 7 -1.94096285 -1.99234544 8.83199878 1 -3.68431812 -1.28367321 8.52137486 1 -1.35762868 -1.70471430 10.62483526 1 3.05376159 -2.02129600 9.40349597 1 6.19690300 -1.33833657 6.04745066 1 4.82993908 -0.44061197 1.65073274 9 -0.41757271 2.54564334 -0.29570833 9 -2.19477109 -1.12905434 -0.62790753 9 1.70203462 -0.61736693 -1.80850170 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.158559D+01 0.403018D+01 0.134432D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.158559D+01 0.403018D+01 0.134432D+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 0.931483D+02 0.138032D+02 0.153581D+02 aniso 0.526005D+02 0.779459D+01 0.867265D+01 xx 0.103950D+03 0.154038D+02 0.171390D+02 yx 0.889077D+00 0.131748D+00 0.146589D+00 yy 0.618440D+02 0.916434D+01 0.101967D+02 zx -0.548791D+01 -0.813224D+00 -0.904834D+00 zy -0.115268D+02 -0.170810D+01 -0.190051D+01 zz 0.113651D+03 0.168414D+02 0.187385D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\C7H6F3N1\BESSELMAN\25- Sep-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C7H6NF3 meta-trifluoromethylaniline\\0,1\C,0.00453473 74,0.0132629491,-0.0151696721\C,0.0205167774,-0.0656473834,1.485992754 7\C,1.231937055,-0.0379227417,2.1696627222\C,1.2109735283,-0.060034796 1,3.5600962723\C,0.0116273026,-0.1062380465,4.2542050221\C,-1.20871336 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THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 59 minutes 25.1 seconds. Elapsed time: 0 days 0 hours 59 minutes 37.4 seconds. File lengths (MBytes): RWF= 179 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 12:53:29 2024.