Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/164748/Gau-487034.inp" -scrdir="/scratch/webmo-1704971/164748/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 487035. 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 ortho-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 N 7 B7 2 A6 3 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 6 B10 7 A9 2 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 1.51088 B2 1.34617 B3 1.34114 B4 1.33987 B5 1.34074 B6 1.34935 B7 1.37968 B8 1.01959 B9 1.01922 B10 1.10386 B11 1.1038 B12 1.10396 B13 1.1026 B14 1.3927 B15 1.39237 B16 1.39173 A1 120.57004 A2 121.38258 A3 119.62514 A4 119.37163 A5 118.88187 A6 121.72623 A7 115.6563 A8 114.68067 A9 119.82136 A10 120.3684 A11 120.30507 A12 118.07115 A13 111.22569 A14 110.18922 A15 113.64444 D1 178.50874 D2 -0.42811 D3 -0.34116 D4 1.31863 D5 179.00491 D6 -28.28919 D7 -160.33901 D8 -179.49481 D9 179.80712 D10 179.75483 D11 179.77659 D12 -132.31663 D13 109.39955 D14 -11.12851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 estimate D2E/DX2 ! ! R2 R(1,15) 1.3927 estimate D2E/DX2 ! ! R3 R(1,16) 1.3924 estimate D2E/DX2 ! ! R4 R(1,17) 1.3917 estimate D2E/DX2 ! ! R5 R(2,3) 1.3462 estimate D2E/DX2 ! ! R6 R(2,7) 1.3493 estimate D2E/DX2 ! ! R7 R(3,4) 1.3411 estimate D2E/DX2 ! ! R8 R(3,14) 1.1026 estimate D2E/DX2 ! ! R9 R(4,5) 1.3399 estimate D2E/DX2 ! ! R10 R(4,13) 1.104 estimate D2E/DX2 ! ! R11 R(5,6) 1.3407 estimate D2E/DX2 ! ! R12 R(5,12) 1.1038 estimate D2E/DX2 ! ! R13 R(6,7) 1.3449 estimate D2E/DX2 ! ! R14 R(6,11) 1.1039 estimate D2E/DX2 ! ! R15 R(7,8) 1.3797 estimate D2E/DX2 ! ! R16 R(8,9) 1.0196 estimate D2E/DX2 ! ! R17 R(8,10) 1.0192 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.2257 estimate D2E/DX2 ! ! A2 A(2,1,16) 110.1892 estimate D2E/DX2 ! ! A3 A(2,1,17) 113.6444 estimate D2E/DX2 ! ! A4 A(15,1,16) 106.8345 estimate D2E/DX2 ! ! A5 A(15,1,17) 107.2772 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.3563 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.57 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.4878 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.8819 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.3826 estimate D2E/DX2 ! ! A11 A(2,3,14) 120.5459 estimate D2E/DX2 ! ! A12 A(4,3,14) 118.0712 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.6251 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.3051 estimate D2E/DX2 ! ! A15 A(5,4,13) 120.0695 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.3716 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.2588 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.3684 estimate D2E/DX2 ! ! A19 A(5,6,7) 121.3001 estimate D2E/DX2 ! ! A20 A(5,6,11) 118.8782 estimate D2E/DX2 ! ! A21 A(7,6,11) 119.8214 estimate D2E/DX2 ! ! A22 A(2,7,6) 119.4234 estimate D2E/DX2 ! ! A23 A(2,7,8) 121.7262 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.849 estimate D2E/DX2 ! ! A25 A(7,8,9) 115.6563 estimate D2E/DX2 ! ! A26 A(7,8,10) 114.6807 estimate D2E/DX2 ! ! A27 A(9,8,10) 111.5798 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -132.3166 estimate D2E/DX2 ! ! D2 D(15,1,2,7) 44.8282 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 109.3996 estimate D2E/DX2 ! ! D4 D(16,1,2,7) -73.4556 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -11.1285 estimate D2E/DX2 ! ! D6 D(17,1,2,7) 166.0163 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 178.5087 estimate D2E/DX2 ! ! D8 D(1,2,3,14) -1.701 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 1.3186 estimate D2E/DX2 ! ! D10 D(7,2,3,14) -178.8911 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -178.6248 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 1.8124 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -1.4323 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.0049 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.4281 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 179.7548 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 179.7766 estimate D2E/DX2 ! ! D18 D(14,3,4,13) -0.0405 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.3412 estimate D2E/DX2 ! ! D20 D(3,4,5,12) -179.9448 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 179.4763 estimate D2E/DX2 ! ! D22 D(13,4,5,12) -0.1273 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.2039 estimate D2E/DX2 ! ! D24 D(4,5,6,11) -179.6078 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 179.8071 estimate D2E/DX2 ! ! D26 D(12,5,6,11) -0.0046 estimate D2E/DX2 ! ! D27 D(5,6,7,2) 0.6952 estimate D2E/DX2 ! ! D28 D(5,6,7,8) -179.7294 estimate D2E/DX2 ! ! D29 D(11,6,7,2) -179.4948 estimate D2E/DX2 ! ! D30 D(11,6,7,8) 0.0806 estimate D2E/DX2 ! ! D31 D(2,7,8,9) -28.2892 estimate D2E/DX2 ! ! D32 D(2,7,8,10) -160.339 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 152.1456 estimate D2E/DX2 ! ! D34 D(6,7,8,10) 20.0957 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 1.510883 3 6 0 1.159062 0.000000 2.195533 4 6 0 1.178278 0.029797 3.536209 5 6 0 0.023419 0.068996 4.214450 6 6 0 -1.135156 0.084764 3.539886 7 6 0 -1.161338 0.057920 2.195481 8 7 0 -2.381969 0.081636 1.552822 9 1 0 -2.381587 0.492139 0.619522 10 1 0 -3.153418 0.434997 2.117453 11 1 0 -2.081575 0.123698 4.106700 12 1 0 0.027050 0.094693 5.317947 13 1 0 2.139120 0.025180 4.079796 14 1 0 2.124289 -0.028187 1.663293 15 9 0 -0.873998 0.959951 -0.504217 16 9 0 -0.434065 -1.232625 -0.480537 17 9 0 1.250926 0.246068 -0.558167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510883 0.000000 3 C 2.482698 1.346169 0.000000 4 C 3.727466 2.343325 1.341145 0.000000 5 C 4.215080 2.704549 2.317428 1.339869 0.000000 6 C 3.718407 2.326503 2.660433 2.314090 1.340739 7 C 2.484390 1.349346 2.321123 2.696692 2.340942 8 N 2.844591 2.383736 3.599811 4.075766 3.587522 9 H 2.509575 2.590113 3.906688 4.625307 4.345873 10 H 3.823202 3.240555 4.335067 4.576096 3.824088 11 H 4.605783 3.329643 3.764252 3.310729 2.108460 12 H 5.318859 3.808338 3.322633 2.122294 1.103802 13 H 4.606648 3.343020 2.124052 1.103959 2.120434 14 H 2.698137 2.129936 1.102604 2.099074 3.306282 15 F 1.392700 2.397083 3.513330 4.626236 4.885179 16 F 1.392369 2.381917 3.349443 4.508614 4.893507 17 F 1.391731 2.430295 2.766198 4.100727 4.931126 6 7 8 9 10 6 C 0.000000 7 C 1.344928 0.000000 8 N 2.345842 1.379678 0.000000 9 H 3.201261 2.039902 1.019589 0.000000 10 H 2.493865 2.028955 1.019218 1.686056 0.000000 11 H 1.103859 2.122245 2.571827 3.519399 2.280977 12 H 2.124223 3.341170 4.469866 5.294780 4.524859 13 H 3.319026 3.800624 5.179674 5.712122 5.659479 14 H 3.762757 3.329562 4.508949 4.654366 5.317424 15 F 4.145952 2.860872 2.697558 1.937643 3.513472 16 F 4.288454 3.058676 3.107436 2.824497 4.114048 17 F 4.744833 3.665650 4.204906 3.826572 5.156829 11 12 13 14 15 11 H 0.000000 12 H 2.431926 0.000000 13 H 4.221931 2.449223 0.000000 14 H 4.866478 4.215449 2.417138 0.000000 15 F 4.839226 5.954675 5.564697 3.829391 0.000000 16 F 5.059312 5.966307 5.385164 3.548500 2.236401 17 F 5.734241 6.004124 4.727408 2.402679 2.242284 16 17 16 F 0.000000 17 F 2.243157 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 -1.440422 -0.242904 0.002087 2 6 0 0.070265 -0.246977 0.026083 3 6 0 0.752503 -1.406789 -0.013393 4 6 0 2.093443 -1.428309 -0.022700 5 6 0 2.774537 -0.274669 -0.000918 6 6 0 2.102634 0.885313 0.022945 7 6 0 0.758027 0.913930 0.029545 8 7 0 0.118277 2.136168 0.048672 9 1 0 -0.808341 2.156120 -0.376231 10 1 0 0.690029 2.920702 -0.261831 11 1 0 2.671894 1.830999 0.034167 12 1 0 3.878295 -0.280156 -0.009220 13 1 0 2.634961 -2.389907 -0.051193 14 1 0 0.217948 -2.370891 -0.035618 15 9 0 -1.927477 0.673290 -0.926879 16 9 0 -1.939729 0.138547 1.244616 17 9 0 -1.997090 -1.480462 -0.306923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9407168 0.9505067 0.7256184 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 641.5244393774 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= 1.11D-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) = -624.830165525 A.U. after 14 cycles NFock= 14 Conv=0.77D-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 -- -24.72547 -24.72041 -24.71277 -14.32873 -10.44262 Alpha occ. eigenvalues -- -10.22439 -10.19528 -10.18438 -10.18059 -10.17421 Alpha occ. eigenvalues -- -10.16838 -1.30168 -1.23001 -1.22124 -0.95247 Alpha occ. eigenvalues -- -0.88307 -0.80663 -0.76052 -0.71537 -0.64863 Alpha occ. eigenvalues -- -0.63466 -0.59320 -0.58976 -0.57925 -0.53261 Alpha occ. eigenvalues -- -0.52647 -0.48484 -0.48054 -0.47424 -0.45394 Alpha occ. eigenvalues -- -0.45103 -0.44452 -0.43468 -0.42272 -0.41915 Alpha occ. eigenvalues -- -0.41652 -0.37443 -0.36516 -0.33847 -0.28600 Alpha occ. eigenvalues -- -0.23288 Alpha virt. eigenvalues -- -0.03250 -0.01103 -0.00434 0.00872 0.01717 Alpha virt. eigenvalues -- 0.03824 0.03942 0.04693 0.05197 0.06958 Alpha virt. eigenvalues -- 0.07080 0.07458 0.08265 0.09271 0.10242 Alpha virt. eigenvalues -- 0.10509 0.11797 0.12090 0.12274 0.12941 Alpha virt. eigenvalues -- 0.13201 0.14002 0.14971 0.15276 0.16135 Alpha virt. eigenvalues -- 0.16537 0.16784 0.18058 0.18366 0.19074 Alpha virt. eigenvalues -- 0.19589 0.20122 0.20612 0.21053 0.22042 Alpha virt. eigenvalues -- 0.22102 0.22384 0.22944 0.23973 0.24576 Alpha virt. eigenvalues -- 0.24773 0.25544 0.26168 0.27467 0.28578 Alpha virt. eigenvalues -- 0.28881 0.30287 0.32017 0.33251 0.33992 Alpha virt. eigenvalues -- 0.34879 0.36233 0.36448 0.37032 0.38228 Alpha virt. eigenvalues -- 0.39141 0.39928 0.41838 0.43238 0.43799 Alpha virt. eigenvalues -- 0.45637 0.46408 0.48371 0.49257 0.50503 Alpha virt. eigenvalues -- 0.51200 0.51491 0.52706 0.52963 0.54531 Alpha virt. eigenvalues -- 0.54948 0.57175 0.59185 0.60065 0.60782 Alpha virt. eigenvalues -- 0.61362 0.62999 0.63233 0.63876 0.65326 Alpha virt. eigenvalues -- 0.65910 0.66818 0.68535 0.69871 0.70979 Alpha virt. eigenvalues -- 0.71672 0.72703 0.73365 0.76277 0.76957 Alpha virt. eigenvalues -- 0.79065 0.79241 0.80485 0.81330 0.82652 Alpha virt. eigenvalues -- 0.83660 0.84509 0.85540 0.85867 0.87746 Alpha virt. eigenvalues -- 0.88418 0.89104 0.91070 0.94909 0.98819 Alpha virt. eigenvalues -- 1.01084 1.04073 1.04993 1.05793 1.09387 Alpha virt. eigenvalues -- 1.14230 1.16408 1.18427 1.19291 1.20740 Alpha virt. eigenvalues -- 1.22460 1.25519 1.27901 1.29218 1.29878 Alpha virt. eigenvalues -- 1.31681 1.32344 1.33590 1.34061 1.34965 Alpha virt. eigenvalues -- 1.37647 1.38271 1.39521 1.41047 1.41951 Alpha virt. eigenvalues -- 1.44115 1.45073 1.46290 1.46735 1.48152 Alpha virt. eigenvalues -- 1.49300 1.50279 1.51128 1.54872 1.57699 Alpha virt. eigenvalues -- 1.58202 1.59765 1.61634 1.65061 1.67300 Alpha virt. eigenvalues -- 1.69084 1.69660 1.72713 1.78120 1.82013 Alpha virt. eigenvalues -- 1.84655 1.88036 1.90559 1.91862 1.95118 Alpha virt. eigenvalues -- 1.95650 1.96261 1.99044 2.00318 2.03547 Alpha virt. eigenvalues -- 2.06385 2.08915 2.09266 2.12436 2.14388 Alpha virt. eigenvalues -- 2.16159 2.19949 2.24148 2.24446 2.27754 Alpha virt. eigenvalues -- 2.32932 2.35288 2.39332 2.40672 2.51337 Alpha virt. eigenvalues -- 2.53875 2.55875 2.59215 2.60516 2.63099 Alpha virt. eigenvalues -- 2.63997 2.65282 2.67214 2.69012 2.71402 Alpha virt. eigenvalues -- 2.73894 2.74794 2.79192 2.82024 2.84744 Alpha virt. eigenvalues -- 2.84927 2.86786 2.88659 2.91731 2.96063 Alpha virt. eigenvalues -- 2.98993 3.06380 3.09349 3.10502 3.15959 Alpha virt. eigenvalues -- 3.16052 3.16868 3.18343 3.21520 3.23423 Alpha virt. eigenvalues -- 3.25307 3.26459 3.27767 3.34331 3.34939 Alpha virt. eigenvalues -- 3.36885 3.41579 3.42759 3.44522 3.47347 Alpha virt. eigenvalues -- 3.48666 3.49493 3.52474 3.54974 3.56885 Alpha virt. eigenvalues -- 3.59986 3.62764 3.63364 3.64024 3.68171 Alpha virt. eigenvalues -- 3.69610 3.70317 3.74531 3.76759 3.78566 Alpha virt. eigenvalues -- 3.82847 3.86396 3.89065 3.92592 3.94067 Alpha virt. eigenvalues -- 3.96658 3.98417 4.01549 4.07562 4.09534 Alpha virt. eigenvalues -- 4.11926 4.17435 4.21494 4.25347 4.44381 Alpha virt. eigenvalues -- 4.60824 4.69752 4.84934 4.91502 4.94429 Alpha virt. eigenvalues -- 5.01464 5.06031 5.10288 5.14291 5.37235 Alpha virt. eigenvalues -- 5.45807 5.50869 6.33317 6.36855 6.39427 Alpha virt. eigenvalues -- 6.39818 6.41954 6.45156 6.48697 6.64395 Alpha virt. eigenvalues -- 6.69675 9.01010 9.03122 9.03452 9.09299 Alpha virt. eigenvalues -- 9.12037 9.14851 9.15931 9.21742 9.27414 Alpha virt. eigenvalues -- 9.38578 9.56437 9.57845 9.63099 9.75759 Alpha virt. eigenvalues -- 9.79121 23.58391 23.81637 24.14372 24.16920 Alpha virt. eigenvalues -- 24.19077 24.25470 24.32320 35.73811 66.81192 Alpha virt. eigenvalues -- 66.83639 66.87825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263690 -1.374532 2.109533 0.053990 0.083646 -0.537748 2 C -1.374532 19.498653 -7.165815 0.210753 -2.484178 0.177434 3 C 2.109533 -7.165815 22.282745 -1.986448 1.272983 -4.308573 4 C 0.053990 0.210753 -1.986448 8.042676 -0.136432 1.202465 5 C 0.083646 -2.484178 1.272983 -0.136432 6.462618 -0.291160 6 C -0.537748 0.177434 -4.308573 1.202465 -0.291160 13.232417 7 C -1.104932 -4.021778 -5.392611 -1.778432 0.939151 -3.903963 8 N -0.020455 0.138844 0.016290 0.002388 0.028704 -0.194571 9 H 0.013198 -0.203868 -0.038804 -0.002434 0.004843 0.107166 10 H -0.003204 0.049541 -0.021663 0.004427 0.001494 0.026830 11 H -0.000040 0.026521 -0.034776 0.046212 -0.043074 0.512715 12 H 0.000449 -0.008661 0.020525 -0.073332 0.427713 -0.071407 13 H -0.000966 0.038897 -0.076637 0.450801 -0.100569 0.045188 14 H -0.013731 -0.063038 0.418313 -0.064374 0.032274 -0.007569 15 F 0.151131 0.032304 -0.053040 0.013703 -0.004278 0.102917 16 F 0.180342 0.302006 -0.118084 -0.001212 -0.011310 -0.001910 17 F 0.152405 0.079986 -0.378145 0.071552 -0.000657 0.023279 7 8 9 10 11 12 1 C -1.104932 -0.020455 0.013198 -0.003204 -0.000040 0.000449 2 C -4.021778 0.138844 -0.203868 0.049541 0.026521 -0.008661 3 C -5.392611 0.016290 -0.038804 -0.021663 -0.034776 0.020525 4 C -1.778432 0.002388 -0.002434 0.004427 0.046212 -0.073332 5 C 0.939151 0.028704 0.004843 0.001494 -0.043074 0.427713 6 C -3.903963 -0.194571 0.107166 0.026830 0.512715 -0.071407 7 C 21.619631 0.046911 0.115554 -0.082577 -0.167350 0.042440 8 N 0.046911 6.805647 0.343298 0.353546 -0.013501 -0.001147 9 H 0.115554 0.343298 0.442740 -0.031030 0.000140 0.000038 10 H -0.082577 0.353546 -0.031030 0.472278 0.008169 -0.000082 11 H -0.167350 -0.013501 0.000140 0.008169 0.603405 -0.008540 12 H 0.042440 -0.001147 0.000038 -0.000082 -0.008540 0.596988 13 H -0.017673 0.000514 -0.000007 -0.000010 -0.000483 -0.007825 14 H 0.027972 -0.000392 -0.000049 0.000041 0.000094 -0.000443 15 F -0.087927 -0.024643 0.023634 0.000657 0.000008 -0.000008 16 F -0.160803 0.018080 -0.002232 0.000841 0.000031 -0.000001 17 F 0.215004 -0.000478 0.000560 0.000004 0.000022 -0.000002 13 14 15 16 17 1 C -0.000966 -0.013731 0.151131 0.180342 0.152405 2 C 0.038897 -0.063038 0.032304 0.302006 0.079986 3 C -0.076637 0.418313 -0.053040 -0.118084 -0.378145 4 C 0.450801 -0.064374 0.013703 -0.001212 0.071552 5 C -0.100569 0.032274 -0.004278 -0.011310 -0.000657 6 C 0.045188 -0.007569 0.102917 -0.001910 0.023279 7 C -0.017673 0.027972 -0.087927 -0.160803 0.215004 8 N 0.000514 -0.000392 -0.024643 0.018080 -0.000478 9 H -0.000007 -0.000049 0.023634 -0.002232 0.000560 10 H -0.000010 0.000041 0.000657 0.000841 0.000004 11 H -0.000483 0.000094 0.000008 0.000031 0.000022 12 H -0.007825 -0.000443 -0.000008 -0.000001 -0.000002 13 H 0.597511 -0.008206 0.000024 0.000019 -0.000031 14 H -0.008206 0.568441 0.000521 0.000821 0.007887 15 F 0.000024 0.000521 9.149766 0.000449 0.003628 16 F 0.000019 0.000821 0.000449 9.070429 -0.006167 17 F -0.000031 0.007887 0.003628 -0.006167 9.162757 Mulliken charges: 1 1 C 1.047223 2 C 0.766931 3 C -0.545793 4 C -0.056303 5 C -0.181767 6 C -0.113510 7 C -0.288616 8 N -0.499037 9 H 0.227254 10 H 0.220738 11 H 0.070448 12 H 0.083295 13 H 0.079452 14 H 0.101439 15 F -0.308849 16 F -0.271301 17 F -0.331604 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.047223 2 C 0.766931 3 C -0.444354 4 C 0.023149 5 C -0.098473 6 C -0.043062 7 C -0.288616 8 N -0.051045 15 F -0.308849 16 F -0.271301 17 F -0.331604 Electronic spatial extent (au): = 1540.9883 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5205 Y= 1.0446 Z= -1.0457 Tot= 2.9219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.7826 YY= -54.9890 ZZ= -66.5506 XY= 0.1157 XZ= 0.4322 YZ= -2.8189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0085 YY= 5.7851 ZZ= -5.7766 XY= 0.1157 XZ= 0.4322 YZ= -2.8189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5467 YYY= 12.4288 ZZZ= -1.4883 XYY= -3.8772 XXY= 4.4113 XXZ= -0.6487 XZZ= -16.7750 YZZ= -0.6756 YYZ= -7.5872 XYZ= 0.8531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1095.8261 YYYY= -508.9491 ZZZZ= -143.3981 XXXY= 4.2636 XXXZ= 0.6893 YYYX= 15.9106 YYYZ= -23.0917 ZZZX= 1.6767 ZZZY= -2.3531 XXYY= -272.6331 XXZZ= -235.5255 YYZZ= -130.7675 XXYZ= -1.1255 YYXZ= -0.7208 ZZXY= 6.3464 N-N= 6.415244393774D+02 E-N=-2.753928676508D+03 KE= 6.231724829174D+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 0.006387398 -0.009201399 -0.007796253 2 6 0.014425775 0.005036033 -0.055527587 3 6 0.059355682 -0.003564556 -0.030138039 4 6 0.060925157 -0.001001541 0.030912862 5 6 -0.005254815 0.000542080 0.059334704 6 6 -0.046111087 0.000385018 0.044803711 7 6 -0.051702142 0.004706066 -0.024637016 8 7 -0.021594180 0.006340489 -0.010172825 9 1 -0.003102905 -0.005385750 0.010205196 10 1 0.006459884 -0.004088063 -0.004359568 11 1 0.008252631 -0.000065455 -0.008129175 12 1 -0.000990969 -0.000108692 -0.012073837 13 1 -0.010350419 0.000009530 -0.007460307 14 1 -0.012406640 0.000602409 0.002724147 15 9 0.021254422 -0.016473917 -0.001795345 16 9 0.009753255 0.028684975 0.001787977 17 9 -0.035301045 -0.006417229 0.012321357 ------------------------------------------------------------------- Cartesian Forces: Max 0.060925157 RMS 0.023482359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070130517 RMS 0.017810850 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 --- 0.00622 0.01910 0.01961 0.02535 0.02783 Eigenvalues --- 0.02832 0.02837 0.02844 0.02872 0.02874 Eigenvalues --- 0.02879 0.04481 0.10424 0.11075 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22488 0.24469 0.24969 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.31262 0.33248 Eigenvalues --- 0.33259 0.33265 0.33396 0.44404 0.44463 Eigenvalues --- 0.46852 0.46909 0.47019 0.49161 0.49910 Eigenvalues --- 0.50123 0.55646 0.56439 0.56538 0.57087 RFO step: Lambda=-4.65220471D-02 EMin= 6.21985797D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08923660 RMS(Int)= 0.00298592 Iteration 2 RMS(Cart)= 0.00347637 RMS(Int)= 0.00045959 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00045956 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85516 -0.00452 0.00000 -0.01258 -0.01258 2.84258 R2 2.63182 -0.02404 0.00000 -0.04668 -0.04668 2.58514 R3 2.63120 -0.02905 0.00000 -0.05634 -0.05634 2.57485 R4 2.62999 -0.03781 0.00000 -0.07317 -0.07317 2.55682 R5 2.54389 0.05136 0.00000 0.08511 0.08512 2.62901 R6 2.54989 0.07013 0.00000 0.11826 0.11841 2.66830 R7 2.53440 0.04842 0.00000 0.07784 0.07771 2.61210 R8 2.08362 -0.01219 0.00000 -0.03204 -0.03204 2.05158 R9 2.53198 0.05602 0.00000 0.08955 0.08940 2.62138 R10 2.08618 -0.01268 0.00000 -0.03346 -0.03346 2.05272 R11 2.53363 0.04929 0.00000 0.07968 0.07967 2.61330 R12 2.08588 -0.01208 0.00000 -0.03185 -0.03185 2.05404 R13 2.54155 0.05905 0.00000 0.09794 0.09808 2.63962 R14 2.08599 -0.01125 0.00000 -0.02968 -0.02968 2.05631 R15 2.60721 0.01810 0.00000 0.03363 0.03363 2.64084 R16 1.92674 -0.01151 0.00000 -0.02347 -0.02347 1.90328 R17 1.92604 -0.00872 0.00000 -0.01776 -0.01776 1.90828 A1 1.94125 0.01746 0.00000 0.06042 0.05933 2.00058 A2 1.92316 0.01334 0.00000 0.04938 0.04819 1.97135 A3 1.98347 -0.00249 0.00000 -0.01450 -0.01417 1.96930 A4 1.86461 -0.01061 0.00000 -0.02370 -0.02595 1.83867 A5 1.87234 -0.01196 0.00000 -0.04832 -0.04797 1.82437 A6 1.87372 -0.00765 0.00000 -0.02901 -0.02879 1.84493 A7 2.10434 -0.01646 0.00000 -0.05632 -0.05658 2.04776 A8 2.10291 0.01227 0.00000 0.04067 0.04043 2.14334 A9 2.07488 0.00427 0.00000 0.01700 0.01707 2.09195 A10 2.11853 0.00105 0.00000 0.00242 0.00233 2.12086 A11 2.10392 -0.00427 0.00000 -0.01936 -0.01932 2.08460 A12 2.06073 0.00323 0.00000 0.01695 0.01699 2.07772 A13 2.08785 -0.00176 0.00000 -0.01086 -0.01111 2.07674 A14 2.09972 -0.00058 0.00000 -0.00163 -0.00150 2.09822 A15 2.09561 0.00234 0.00000 0.01249 0.01261 2.10822 A16 2.08343 0.00459 0.00000 0.01418 0.01405 2.09748 A17 2.09891 -0.00130 0.00000 -0.00224 -0.00218 2.09673 A18 2.10082 -0.00329 0.00000 -0.01191 -0.01185 2.08898 A19 2.11709 0.00225 0.00000 0.00933 0.00949 2.12657 A20 2.07482 0.00173 0.00000 0.00916 0.00907 2.08389 A21 2.09128 -0.00398 0.00000 -0.01847 -0.01856 2.07272 A22 2.08433 -0.01039 0.00000 -0.03184 -0.03166 2.05267 A23 2.12452 0.01405 0.00000 0.04570 0.04533 2.16985 A24 2.07431 -0.00368 0.00000 -0.01409 -0.01442 2.05988 A25 2.01858 0.00521 0.00000 0.02821 0.02808 2.04667 A26 2.00156 -0.00119 0.00000 -0.00279 -0.00293 1.99863 A27 1.94744 -0.00138 0.00000 -0.00236 -0.00255 1.94489 D1 -2.30936 0.00428 0.00000 0.04118 0.04226 -2.26710 D2 0.78240 0.00646 0.00000 0.07339 0.07426 0.85666 D3 1.90938 -0.00200 0.00000 0.00121 0.00040 1.90978 D4 -1.28204 0.00019 0.00000 0.03342 0.03240 -1.24965 D5 -0.19423 -0.00011 0.00000 0.01272 0.01278 -0.18145 D6 2.89753 0.00208 0.00000 0.04493 0.04478 2.94231 D7 3.11557 0.00165 0.00000 0.02038 0.01974 3.13530 D8 -0.02969 0.00175 0.00000 0.02293 0.02235 -0.00734 D9 0.02301 -0.00074 0.00000 -0.01203 -0.01202 0.01099 D10 -3.12224 -0.00064 0.00000 -0.00948 -0.00941 -3.13165 D11 -3.11759 -0.00100 0.00000 -0.02053 -0.02149 -3.13908 D12 0.03163 0.00150 0.00000 0.01474 0.01422 0.04585 D13 -0.02500 0.00056 0.00000 0.00904 0.00924 -0.01576 D14 3.12422 0.00306 0.00000 0.04431 0.04495 -3.11401 D15 -0.00747 0.00046 0.00000 0.00632 0.00606 -0.00141 D16 3.13731 0.00023 0.00000 0.00386 0.00382 3.14113 D17 3.13769 0.00037 0.00000 0.00390 0.00353 3.14123 D18 -0.00071 0.00014 0.00000 0.00144 0.00129 0.00059 D19 -0.00595 0.00014 0.00000 0.00296 0.00302 -0.00294 D20 -3.14063 -0.00022 0.00000 -0.00254 -0.00237 3.14019 D21 3.13245 0.00037 0.00000 0.00539 0.00524 3.13770 D22 -0.00222 0.00000 0.00000 -0.00011 -0.00014 -0.00236 D23 0.00356 -0.00049 0.00000 -0.00628 -0.00600 -0.00245 D24 -3.13475 -0.00075 0.00000 -0.01093 -0.01077 3.13766 D25 3.13823 -0.00011 0.00000 -0.00073 -0.00060 3.13762 D26 -0.00008 -0.00037 0.00000 -0.00539 -0.00537 -0.00546 D27 0.01213 0.00004 0.00000 -0.00004 -0.00042 0.01171 D28 -3.13687 -0.00231 0.00000 -0.03402 -0.03356 3.11276 D29 -3.13278 0.00031 0.00000 0.00471 0.00437 -3.12840 D30 0.00141 -0.00204 0.00000 -0.02927 -0.02877 -0.02736 D31 -0.49374 -0.00062 0.00000 -0.01232 -0.01265 -0.50639 D32 -2.79844 -0.00273 0.00000 -0.03543 -0.03587 -2.83432 D33 2.65544 0.00190 0.00000 0.02283 0.02327 2.67871 D34 0.35074 -0.00021 0.00000 -0.00028 0.00005 0.35078 Item Value Threshold Converged? Maximum Force 0.070131 0.000450 NO RMS Force 0.017811 0.000300 NO Maximum Displacement 0.351666 0.001800 NO RMS Displacement 0.088077 0.001200 NO Predicted change in Energy=-2.578183D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054153 0.001807 -0.026151 2 6 0 -0.013593 0.023145 1.476398 3 6 0 1.191954 0.002508 2.170441 4 6 0 1.230879 0.027048 3.551939 5 6 0 0.037427 0.075022 4.257363 6 6 0 -1.168879 0.101213 3.581681 7 6 0 -1.232596 0.083667 2.186417 8 7 0 -2.494897 0.076985 1.586847 9 1 0 -2.567681 0.465150 0.660334 10 1 0 -3.243345 0.400770 2.182436 11 1 0 -2.097569 0.135091 4.147777 12 1 0 0.046290 0.093641 5.344116 13 1 0 2.184167 0.009771 4.072407 14 1 0 2.125459 -0.034691 1.617432 15 9 0 -0.693228 0.966613 -0.644200 16 9 0 -0.367755 -1.178543 -0.560302 17 9 0 1.308252 0.189830 -0.497881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504226 0.000000 3 C 2.473784 1.391210 0.000000 4 C 3.766703 2.420041 1.382265 0.000000 5 C 4.284171 2.781917 2.386092 1.387174 0.000000 6 C 3.810792 2.402707 2.752249 2.401088 1.382897 7 C 2.560836 1.412005 2.425961 2.817191 2.429372 8 N 3.017460 2.484345 3.733497 4.212540 3.680261 9 H 2.749538 2.717480 4.077906 4.793994 4.458408 10 H 3.988799 3.327520 4.453160 4.694027 3.895497 11 H 4.697802 3.389949 3.840365 3.383085 2.138650 12 H 5.371057 3.868824 3.375361 2.149321 1.086949 13 H 4.619004 3.401410 2.145231 1.086252 2.155681 14 H 2.644428 2.144475 1.085649 2.132230 3.367662 15 F 1.367996 2.418464 3.522161 4.710898 5.035286 16 F 1.362553 2.391157 3.359246 4.573796 4.994546 17 F 1.353014 2.381771 2.677416 4.053829 4.923466 6 7 8 9 10 6 C 0.000000 7 C 1.396828 0.000000 8 N 2.395469 1.397474 0.000000 9 H 3.259350 2.063228 1.007172 0.000000 10 H 2.520125 2.035604 1.009820 1.666571 0.000000 11 H 1.088153 2.144238 2.592220 3.534431 2.290405 12 H 2.140764 3.406862 4.535965 5.376679 4.572991 13 H 3.389999 3.903420 5.298695 5.867680 5.760448 14 H 3.837891 3.407973 4.621806 4.815749 5.415986 15 F 4.339727 3.013786 3.002502 2.338129 3.848785 16 F 4.408582 3.144135 3.272817 3.005220 4.276196 17 F 4.773558 3.697652 4.338521 4.054641 5.286362 11 12 13 14 15 11 H 0.000000 12 H 2.455418 0.000000 13 H 4.284233 2.488934 0.000000 14 H 4.925996 4.269377 2.456080 0.000000 15 F 5.062276 6.096629 5.607257 3.750011 0.000000 16 F 5.184968 6.054092 5.420922 3.502433 2.171328 17 F 5.760621 5.977518 4.656950 2.278768 2.151911 16 17 16 F 0.000000 17 F 2.164565 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 -1.463303 -0.218015 0.004815 2 6 0 0.040899 -0.210671 0.009155 3 6 0 0.685663 -1.443306 -0.009643 4 6 0 2.064712 -1.537398 -0.014764 5 6 0 2.818069 -0.372685 -0.002496 6 6 0 2.191773 0.860187 0.011065 7 6 0 0.800082 0.979875 0.010017 8 7 0 0.251513 2.264210 0.059897 9 1 0 -0.664662 2.390424 -0.338962 10 1 0 0.881972 3.000382 -0.223492 11 1 0 2.795094 1.765673 0.024322 12 1 0 3.903755 -0.425010 -0.004938 13 1 0 2.546224 -2.510991 -0.029103 14 1 0 0.095168 -2.354267 -0.019583 15 9 0 -2.034566 0.592647 -0.937469 16 9 0 -1.999966 0.176775 1.193380 17 9 0 -1.981636 -1.443155 -0.242180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8699539 0.9223924 0.6942024 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 632.7115831855 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= 1.55D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164748/Gau-487035.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999913 0.006771 -0.000650 0.011321 Ang= 1.51 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) = -624.851355396 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.001686809 -0.002747201 -0.011537017 2 6 -0.001662088 0.004670626 -0.006356180 3 6 0.006776043 -0.001001474 -0.000045051 4 6 0.005574217 -0.000425364 0.003164215 5 6 -0.001730129 -0.000456766 0.003462640 6 6 -0.002039714 -0.000320024 0.007192606 7 6 -0.006292459 0.000735089 -0.004470079 8 7 0.006029743 0.000043229 -0.000733348 9 1 0.001886490 -0.000165809 -0.002871158 10 1 0.000987903 -0.000788163 0.000378575 11 1 0.001583648 0.000234604 -0.001772115 12 1 -0.000611916 0.000097168 -0.002248555 13 1 -0.002331859 0.000029543 -0.001448184 14 1 -0.003588226 0.000348192 0.000381545 15 9 -0.003671453 -0.002138810 0.008167141 16 9 -0.001223686 0.003441570 0.004336958 17 9 -0.001373323 -0.001556409 0.004398008 ------------------------------------------------------------------- Cartesian Forces: Max 0.011537017 RMS 0.003572253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012751674 RMS 0.003725444 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=-2.58D-02 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D-01 9.8444D-01 Trust test= 8.22D-01 RLast= 3.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00631 0.01925 0.01962 0.02544 0.02786 Eigenvalues --- 0.02832 0.02837 0.02844 0.02872 0.02874 Eigenvalues --- 0.02879 0.04283 0.10211 0.10363 0.15946 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16052 Eigenvalues --- 0.21980 0.22496 0.24299 0.24873 0.24988 Eigenvalues --- 0.24998 0.25000 0.27658 0.31096 0.33235 Eigenvalues --- 0.33259 0.33276 0.33362 0.44381 0.44516 Eigenvalues --- 0.46029 0.46872 0.47013 0.49368 0.50226 Eigenvalues --- 0.50950 0.54726 0.56475 0.57060 0.59290 RFO step: Lambda=-3.83892220D-03 EMin= 6.30738051D-03 Quartic linear search produced a step of -0.04093. Iteration 1 RMS(Cart)= 0.05474760 RMS(Int)= 0.00122099 Iteration 2 RMS(Cart)= 0.00156700 RMS(Int)= 0.00019260 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00019259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84258 -0.00552 0.00051 -0.01834 -0.01783 2.82475 R2 2.58514 -0.00319 0.00191 -0.01252 -0.01061 2.57453 R3 2.57485 -0.00430 0.00231 -0.01601 -0.01371 2.56114 R4 2.55682 -0.00302 0.00299 -0.01558 -0.01259 2.54424 R5 2.62901 0.00371 -0.00348 0.01718 0.01371 2.64271 R6 2.66830 -0.00553 -0.00485 0.00528 0.00044 2.66874 R7 2.61210 0.00391 -0.00318 0.01695 0.01378 2.62588 R8 2.05158 -0.00329 0.00131 -0.01346 -0.01214 2.03943 R9 2.62138 0.00513 -0.00366 0.02067 0.01701 2.63838 R10 2.05272 -0.00274 0.00137 -0.01211 -0.01074 2.04198 R11 2.61330 0.00151 -0.00326 0.01306 0.00979 2.62309 R12 2.05404 -0.00225 0.00130 -0.01050 -0.00920 2.04484 R13 2.63962 0.00447 -0.00401 0.01999 0.01597 2.65559 R14 2.05631 -0.00227 0.00121 -0.01027 -0.00905 2.04726 R15 2.64084 -0.00665 -0.00138 -0.00852 -0.00989 2.63095 R16 1.90328 0.00244 0.00096 0.00219 0.00315 1.90643 R17 1.90828 -0.00076 0.00073 -0.00392 -0.00320 1.90509 A1 2.00058 -0.01202 -0.00243 -0.04258 -0.04538 1.95520 A2 1.97135 -0.00271 -0.00197 -0.00890 -0.01130 1.96005 A3 1.96930 -0.00123 0.00058 0.00288 0.00352 1.97281 A4 1.83867 0.00444 0.00106 -0.00285 -0.00260 1.83607 A5 1.82437 0.00938 0.00196 0.03736 0.03942 1.86379 A6 1.84493 0.00432 0.00118 0.02109 0.02227 1.86719 A7 2.04776 0.01078 0.00232 0.03431 0.03651 2.08427 A8 2.14334 -0.01275 -0.00165 -0.04223 -0.04399 2.09935 A9 2.09195 0.00198 -0.00070 0.00834 0.00759 2.09953 A10 2.12086 -0.00199 -0.00010 -0.00761 -0.00767 2.11319 A11 2.08460 -0.00054 0.00079 -0.00746 -0.00669 2.07792 A12 2.07772 0.00253 -0.00070 0.01507 0.01435 2.09208 A13 2.07674 -0.00052 0.00045 -0.00114 -0.00067 2.07608 A14 2.09822 0.00010 0.00006 -0.00123 -0.00118 2.09704 A15 2.10822 0.00042 -0.00052 0.00237 0.00185 2.11007 A16 2.09748 0.00054 -0.00058 0.00625 0.00567 2.10315 A17 2.09673 0.00035 0.00009 0.00107 0.00116 2.09789 A18 2.08898 -0.00088 0.00049 -0.00732 -0.00683 2.08214 A19 2.12657 -0.00211 -0.00039 -0.00784 -0.00824 2.11834 A20 2.08389 0.00176 -0.00037 0.00979 0.00942 2.09331 A21 2.07272 0.00034 0.00076 -0.00195 -0.00119 2.07153 A22 2.05267 0.00210 0.00130 0.00208 0.00338 2.05605 A23 2.16985 -0.01098 -0.00186 -0.03498 -0.03685 2.13300 A24 2.05988 0.00886 0.00059 0.03240 0.03297 2.09285 A25 2.04667 -0.00201 -0.00115 -0.00592 -0.00707 2.03960 A26 1.99863 -0.00012 0.00012 0.00136 0.00148 2.00011 A27 1.94489 0.00198 0.00010 0.01458 0.01469 1.95958 D1 -2.26710 -0.00310 -0.00173 -0.04896 -0.05026 -2.31736 D2 0.85666 -0.00251 -0.00304 -0.02141 -0.02417 0.83249 D3 1.90978 0.00227 -0.00002 -0.00561 -0.00587 1.90391 D4 -1.24965 0.00286 -0.00133 0.02193 0.02022 -1.22942 D5 -0.18145 -0.00051 -0.00052 -0.02881 -0.02930 -0.21075 D6 2.94231 0.00008 -0.00183 -0.00126 -0.00320 2.93910 D7 3.13530 0.00041 -0.00081 0.02291 0.02268 -3.12521 D8 -0.00734 0.00040 -0.00091 0.02127 0.02087 0.01353 D9 0.01099 0.00000 0.00049 -0.00323 -0.00287 0.00812 D10 -3.13165 -0.00002 0.00039 -0.00487 -0.00467 -3.13632 D11 -3.13908 -0.00059 0.00088 -0.02209 -0.02060 3.12350 D12 0.04585 -0.00046 -0.00058 -0.00904 -0.00936 0.03649 D13 -0.01576 0.00010 -0.00038 0.00637 0.00600 -0.00976 D14 -3.11401 0.00023 -0.00184 0.01941 0.01724 -3.09677 D15 -0.00141 -0.00007 -0.00025 -0.00066 -0.00076 -0.00217 D16 3.14113 -0.00001 -0.00016 0.00015 0.00002 3.14115 D17 3.14123 -0.00006 -0.00014 0.00098 0.00107 -3.14089 D18 0.00059 0.00001 -0.00005 0.00180 0.00185 0.00244 D19 -0.00294 0.00005 -0.00012 0.00125 0.00108 -0.00185 D20 3.14019 0.00011 0.00010 0.00282 0.00282 -3.14017 D21 3.13770 -0.00002 -0.00021 0.00042 0.00030 3.13799 D22 -0.00236 0.00004 0.00001 0.00200 0.00204 -0.00032 D23 -0.00245 0.00009 0.00025 0.00225 0.00237 -0.00008 D24 3.13766 -0.00004 0.00044 -0.00071 -0.00034 3.13733 D25 3.13762 0.00004 0.00002 0.00068 0.00065 3.13827 D26 -0.00546 -0.00009 0.00022 -0.00228 -0.00206 -0.00751 D27 0.01171 -0.00016 0.00002 -0.00604 -0.00588 0.00584 D28 3.11276 -0.00078 0.00137 -0.01991 -0.01860 3.09415 D29 -3.12840 -0.00003 -0.00018 -0.00311 -0.00322 -3.13162 D30 -0.02736 -0.00065 0.00118 -0.01698 -0.01594 -0.04330 D31 -0.50639 0.00062 0.00052 0.01724 0.01782 -0.48857 D32 -2.83432 -0.00014 0.00147 -0.00081 0.00073 -2.83359 D33 2.67871 0.00090 -0.00095 0.03103 0.03001 2.70872 D34 0.35078 0.00015 -0.00000 0.01299 0.01292 0.36370 Item Value Threshold Converged? Maximum Force 0.012752 0.000450 NO RMS Force 0.003725 0.000300 NO Maximum Displacement 0.196066 0.001800 NO RMS Displacement 0.055120 0.001200 NO Predicted change in Energy=-1.988057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018812 0.004118 -0.011505 2 6 0 0.007439 0.040659 1.482799 3 6 0 1.219313 0.008672 2.179965 4 6 0 1.248182 0.021534 3.569160 5 6 0 0.041499 0.069883 4.269787 6 6 0 -1.167540 0.106758 3.588891 7 6 0 -1.216840 0.096839 2.184511 8 7 0 -2.447151 0.077443 1.533138 9 1 0 -2.472300 0.448479 0.595344 10 1 0 -3.222815 0.397761 2.091765 11 1 0 -2.098612 0.140159 4.141760 12 1 0 0.040442 0.082037 5.351799 13 1 0 2.193132 -0.004020 4.092654 14 1 0 2.143255 -0.029207 1.623532 15 9 0 -0.796982 0.951996 -0.551961 16 9 0 -0.434626 -1.175716 -0.500610 17 9 0 1.243833 0.201630 -0.533978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494793 0.000000 3 C 2.498752 1.398464 0.000000 4 C 3.785870 2.427491 1.389555 0.000000 5 C 4.281857 2.787350 2.399656 1.396173 0.000000 6 C 3.792204 2.412585 2.773402 2.417306 1.388077 7 C 2.521492 1.412238 2.437752 2.828296 2.435677 8 N 2.910716 2.455382 3.723717 4.219479 3.699012 9 H 2.602184 2.665145 4.041343 4.782034 4.468115 10 H 3.884179 3.306495 4.460008 4.723776 3.937897 11 H 4.663861 3.393439 3.856754 3.397495 2.145089 12 H 5.363913 3.869362 3.384620 2.154089 1.082081 13 H 4.644551 3.404496 2.146361 1.080569 2.160176 14 H 2.680991 2.141587 1.079222 2.142241 3.380808 15 F 1.362382 2.370206 3.524021 4.693836 4.972970 16 F 1.355300 2.368312 3.365080 4.563800 4.953272 17 F 1.346353 2.371069 2.720904 4.107090 4.953698 6 7 8 9 10 6 C 0.000000 7 C 1.405279 0.000000 8 N 2.421649 1.392239 0.000000 9 H 3.283366 2.055549 1.008839 0.000000 10 H 2.559340 2.030540 1.008128 1.674849 0.000000 11 H 1.083363 2.147142 2.632551 3.579353 2.352163 12 H 2.137213 3.407740 4.557446 5.391847 4.623457 13 H 3.400025 3.908848 5.299999 5.848264 5.787700 14 H 3.852594 3.408933 4.592535 4.752757 5.403356 15 F 4.242451 2.897561 2.799204 2.092016 3.630583 16 F 4.348093 3.072642 3.123587 2.826879 4.119495 17 F 4.777213 3.668253 4.232228 3.891780 5.184973 11 12 13 14 15 11 H 0.000000 12 H 2.458277 0.000000 13 H 4.294446 2.495381 0.000000 14 H 4.935949 4.281842 2.469754 0.000000 15 F 4.938050 6.025985 5.605996 3.786888 0.000000 16 F 5.104114 6.004858 5.419968 3.531562 2.158958 17 F 5.747890 6.008729 4.727492 2.348850 2.174465 16 17 16 F 0.000000 17 F 2.171501 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 -1.449774 -0.259350 0.003832 2 6 0 0.044906 -0.245446 -0.008204 3 6 0 0.743093 -1.457120 -0.017199 4 6 0 2.132353 -1.484508 -0.008997 5 6 0 2.832049 -0.276408 0.005858 6 6 0 2.150211 0.932657 0.010110 7 6 0 0.745788 0.980573 -0.000395 8 7 0 0.092541 2.208486 0.061456 9 1 0 -0.839227 2.248971 -0.323155 10 1 0 0.655184 2.997579 -0.216191 11 1 0 2.702297 1.864662 0.025671 12 1 0 3.914114 -0.274126 0.011125 13 1 0 2.656636 -2.429342 -0.015723 14 1 0 0.187363 -2.382197 -0.028037 15 9 0 -1.976084 0.596130 -0.916624 16 9 0 -1.958305 0.142574 1.194080 17 9 0 -1.967379 -1.475075 -0.254557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8934474 0.9363079 0.7041692 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 635.7783123424 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= 1.61D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164748/Gau-487035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.002031 0.000187 -0.014969 Ang= -1.73 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) = -624.852737881 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 0.000231524 -0.003044805 0.001241710 2 6 0.002782018 0.002162575 0.004560699 3 6 -0.004549007 -0.000429552 0.002758871 4 6 -0.003530570 0.000142763 -0.002188386 5 6 -0.000486727 -0.000166656 -0.005118578 6 6 0.002790484 -0.000233045 -0.001002514 7 6 -0.000204132 -0.000862907 -0.001029743 8 7 0.002267674 0.000743896 0.003108648 9 1 0.000091675 -0.000645336 0.000706782 10 1 -0.000876223 -0.000450792 0.000561116 11 1 -0.000627442 0.000202646 0.000426953 12 1 0.000026591 0.000008332 0.000944992 13 1 0.000701584 -0.000025469 0.000642330 14 1 0.001084197 0.000163251 -0.001143905 15 9 0.001027179 0.003645828 -0.003218280 16 9 0.001049229 -0.001050985 -0.001167465 17 9 -0.001778053 -0.000159744 -0.000083231 ------------------------------------------------------------------- Cartesian Forces: Max 0.005118578 RMS 0.001883713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004333100 RMS 0.001670088 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.38D-03 DEPred=-1.99D-03 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 8.4853D-01 4.3997D-01 Trust test= 6.95D-01 RLast= 1.47D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00641 0.01893 0.01969 0.02532 0.02785 Eigenvalues --- 0.02827 0.02837 0.02844 0.02872 0.02874 Eigenvalues --- 0.02879 0.04203 0.10337 0.11401 0.15804 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16048 Eigenvalues --- 0.21927 0.22503 0.24541 0.24902 0.24992 Eigenvalues --- 0.25000 0.25097 0.30658 0.33136 0.33254 Eigenvalues --- 0.33266 0.33340 0.35383 0.44430 0.44530 Eigenvalues --- 0.45181 0.46918 0.47519 0.49067 0.50311 Eigenvalues --- 0.52423 0.56222 0.56786 0.57453 0.59620 RFO step: Lambda=-4.35313041D-04 EMin= 6.41017155D-03 Quartic linear search produced a step of -0.23849. Iteration 1 RMS(Cart)= 0.03141703 RMS(Int)= 0.00083410 Iteration 2 RMS(Cart)= 0.00089838 RMS(Int)= 0.00006493 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00006493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82475 0.00324 0.00425 0.00177 0.00603 2.83078 R2 2.57453 0.00320 0.00253 0.00279 0.00532 2.57985 R3 2.56114 0.00099 0.00327 -0.00154 0.00173 2.56287 R4 2.54424 -0.00161 0.00300 -0.00479 -0.00178 2.54245 R5 2.64271 -0.00370 -0.00327 -0.00264 -0.00589 2.63682 R6 2.66874 0.00035 -0.00011 -0.00263 -0.00271 2.66603 R7 2.62588 -0.00351 -0.00329 -0.00230 -0.00559 2.62029 R8 2.03943 0.00151 0.00290 -0.00000 0.00289 2.04233 R9 2.63838 -0.00368 -0.00406 -0.00185 -0.00592 2.63246 R10 2.04198 0.00093 0.00256 -0.00077 0.00179 2.04377 R11 2.62309 -0.00419 -0.00233 -0.00459 -0.00694 2.61614 R12 2.04484 0.00095 0.00219 -0.00023 0.00197 2.04680 R13 2.65559 -0.00283 -0.00381 -0.00103 -0.00484 2.65075 R14 2.04726 0.00076 0.00216 -0.00064 0.00151 2.04877 R15 2.63095 -0.00335 0.00236 -0.00951 -0.00715 2.62380 R16 1.90643 -0.00090 -0.00075 0.00027 -0.00048 1.90595 R17 1.90509 0.00084 0.00076 0.00082 0.00158 1.90667 A1 1.95520 0.00360 0.01082 -0.00570 0.00519 1.96039 A2 1.96005 0.00145 0.00269 0.00148 0.00426 1.96431 A3 1.97281 -0.00070 -0.00084 -0.00479 -0.00565 1.96716 A4 1.83607 0.00006 0.00062 0.00763 0.00840 1.84447 A5 1.86379 -0.00322 -0.00940 0.00128 -0.00815 1.85564 A6 1.86719 -0.00154 -0.00531 0.00119 -0.00412 1.86307 A7 2.08427 -0.00310 -0.00871 0.00501 -0.00386 2.08041 A8 2.09935 0.00433 0.01049 -0.00458 0.00573 2.10508 A9 2.09953 -0.00124 -0.00181 -0.00071 -0.00261 2.09692 A10 2.11319 0.00084 0.00183 -0.00009 0.00176 2.11495 A11 2.07792 -0.00085 0.00159 -0.00549 -0.00391 2.07401 A12 2.09208 0.00001 -0.00342 0.00558 0.00214 2.09422 A13 2.07608 0.00008 0.00016 -0.00066 -0.00051 2.07557 A14 2.09704 0.00019 0.00028 0.00100 0.00128 2.09832 A15 2.11007 -0.00027 -0.00044 -0.00033 -0.00077 2.10930 A16 2.10315 0.00046 -0.00135 0.00235 0.00098 2.10413 A17 2.09789 -0.00026 -0.00028 0.00009 -0.00018 2.09771 A18 2.08214 -0.00020 0.00163 -0.00244 -0.00080 2.08134 A19 2.11834 0.00011 0.00196 -0.00280 -0.00083 2.11750 A20 2.09331 -0.00010 -0.00225 0.00284 0.00059 2.09390 A21 2.07153 -0.00001 0.00028 -0.00005 0.00023 2.07176 A22 2.05605 -0.00026 -0.00081 0.00203 0.00124 2.05728 A23 2.13300 0.00413 0.00879 -0.00285 0.00589 2.13889 A24 2.09285 -0.00389 -0.00786 0.00004 -0.00786 2.08499 A25 2.03960 0.00010 0.00169 0.00006 0.00169 2.04129 A26 2.00011 0.00045 -0.00035 0.00577 0.00537 2.00548 A27 1.95958 0.00013 -0.00350 0.01046 0.00689 1.96647 D1 -2.31736 0.00226 0.01199 0.04061 0.05249 -2.26488 D2 0.83249 0.00282 0.00576 0.08046 0.08619 0.91868 D3 1.90391 -0.00126 0.00140 0.03376 0.03518 1.93909 D4 -1.22942 -0.00070 -0.00482 0.07361 0.06889 -1.16054 D5 -0.21075 0.00020 0.00699 0.03462 0.04158 -0.16917 D6 2.93910 0.00075 0.00076 0.07447 0.07528 3.01439 D7 -3.12521 0.00025 -0.00541 0.02576 0.02014 -3.10507 D8 0.01353 0.00040 -0.00498 0.02955 0.02438 0.03791 D9 0.00812 -0.00028 0.00068 -0.01412 -0.01337 -0.00525 D10 -3.13632 -0.00013 0.00111 -0.01032 -0.00913 3.13774 D11 3.12350 -0.00028 0.00491 -0.02461 -0.01992 3.10359 D12 0.03649 0.00017 0.00223 -0.00791 -0.00575 0.03074 D13 -0.00976 0.00030 -0.00143 0.01556 0.01411 0.00436 D14 -3.09677 0.00075 -0.00411 0.03227 0.02828 -3.06849 D15 -0.00217 0.00010 0.00018 0.00469 0.00482 0.00265 D16 3.14115 0.00009 -0.00000 0.00405 0.00404 -3.13799 D17 -3.14089 -0.00005 -0.00026 0.00088 0.00054 -3.14035 D18 0.00244 -0.00006 -0.00044 0.00024 -0.00024 0.00220 D19 -0.00185 0.00004 -0.00026 0.00281 0.00257 0.00072 D20 -3.14017 -0.00000 -0.00067 0.00083 0.00019 -3.13998 D21 3.13799 0.00005 -0.00007 0.00346 0.00336 3.14135 D22 -0.00032 0.00001 -0.00049 0.00148 0.00098 0.00065 D23 -0.00008 -0.00002 -0.00056 -0.00088 -0.00140 -0.00148 D24 3.13733 -0.00006 0.00008 -0.00447 -0.00437 3.13296 D25 3.13827 0.00002 -0.00015 0.00108 0.00095 3.13922 D26 -0.00751 -0.00002 0.00049 -0.00250 -0.00201 -0.00952 D27 0.00584 -0.00015 0.00140 -0.00824 -0.00690 -0.00106 D28 3.09415 -0.00033 0.00444 -0.02464 -0.02018 3.07398 D29 -3.13162 -0.00011 0.00077 -0.00471 -0.00397 -3.13559 D30 -0.04330 -0.00029 0.00380 -0.02111 -0.01725 -0.06055 D31 -0.48857 0.00008 -0.00425 0.00791 0.00366 -0.48491 D32 -2.83359 -0.00077 -0.00017 -0.01552 -0.01573 -2.84932 D33 2.70872 0.00042 -0.00716 0.02489 0.01777 2.72649 D34 0.36370 -0.00042 -0.00308 0.00146 -0.00163 0.36208 Item Value Threshold Converged? Maximum Force 0.004333 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.138249 0.001800 NO RMS Displacement 0.031464 0.001200 NO Predicted change in Energy=-4.018637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022971 0.009481 -0.014612 2 6 0 0.005790 0.064104 1.482276 3 6 0 1.214069 0.021953 2.178890 4 6 0 1.243972 0.026584 3.565157 5 6 0 0.040209 0.071123 4.264821 6 6 0 -1.166578 0.109285 3.587484 7 6 0 -1.216441 0.106173 2.185657 8 7 0 -2.448166 0.063576 1.546247 9 1 0 -2.487466 0.424051 0.605100 10 1 0 -3.230047 0.361858 2.109897 11 1 0 -2.098078 0.135697 4.141580 12 1 0 0.039650 0.077080 5.347926 13 1 0 2.189459 -0.003119 4.089419 14 1 0 2.137654 -0.013480 1.618743 15 9 0 -0.723824 1.003588 -0.578356 16 9 0 -0.486067 -1.150705 -0.498522 17 9 0 1.261932 0.131777 -0.524654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497982 0.000000 3 C 2.496061 1.395345 0.000000 4 C 3.782312 2.423407 1.386598 0.000000 5 C 4.279911 2.782767 2.394050 1.393039 0.000000 6 C 3.794744 2.410060 2.767534 2.412071 1.384404 7 C 2.527187 1.410802 2.431978 2.821877 2.429675 8 N 2.923307 2.454789 3.716709 4.208235 3.685472 9 H 2.618817 2.667456 4.042258 4.779492 4.461754 10 H 3.901260 3.309563 4.457629 4.716676 3.927186 11 H 4.667838 3.391649 3.851676 3.393150 2.142809 12 H 5.362990 3.865821 3.380102 2.152023 1.083122 13 H 4.640787 3.401490 2.145260 1.081517 2.157674 14 H 2.672126 2.137636 1.080754 2.142149 3.377597 15 F 1.365195 2.379321 3.510191 4.689932 4.990952 16 F 1.356215 2.375129 3.381438 4.570835 4.945631 17 F 1.345409 2.368595 2.706197 4.091204 4.943213 6 7 8 9 10 6 C 0.000000 7 C 1.402718 0.000000 8 N 2.410644 1.388454 0.000000 9 H 3.276956 2.052975 1.008585 0.000000 10 H 2.550483 2.031187 1.008966 1.679199 0.000000 11 H 1.084165 2.145645 2.619831 3.569518 2.336714 12 H 2.134286 3.402728 4.543366 5.385267 4.610515 13 H 3.395226 3.903385 5.289588 5.847784 5.781242 14 H 3.848241 3.403772 4.587040 4.755064 5.403177 15 F 4.283694 2.947506 2.893254 2.201560 3.730909 16 F 4.329678 3.052540 3.083082 2.775506 4.076901 17 F 4.775757 3.672707 4.249484 3.926800 5.212646 11 12 13 14 15 11 H 0.000000 12 H 2.455319 0.000000 13 H 4.290102 2.492379 0.000000 14 H 4.932382 4.279793 2.471241 0.000000 15 F 4.991954 6.046663 5.593639 3.748296 0.000000 16 F 5.077790 5.997065 5.433654 3.558089 2.168842 17 F 5.750081 5.998680 4.708309 2.319943 2.169370 16 17 16 F 0.000000 17 F 2.168166 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 -1.453327 -0.249555 0.004570 2 6 0 0.044294 -0.240007 -0.026918 3 6 0 0.733045 -1.453499 -0.020248 4 6 0 2.119022 -1.492179 -0.005232 5 6 0 2.826372 -0.292147 0.006468 6 6 0 2.156827 0.919578 0.004015 7 6 0 0.755433 0.978362 -0.011995 8 7 0 0.122728 2.211701 0.067759 9 1 0 -0.812574 2.270721 -0.305029 10 1 0 0.695457 3.000656 -0.192133 11 1 0 2.716747 1.847804 0.021304 12 1 0 3.909427 -0.298375 0.016771 13 1 0 2.637183 -2.441487 -0.003602 14 1 0 0.166983 -2.374118 -0.028314 15 9 0 -1.997456 0.537997 -0.968798 16 9 0 -1.951831 0.218289 1.175866 17 9 0 -1.968749 -1.479666 -0.172320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8933022 0.9345236 0.7038883 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 635.5981566089 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= 1.59D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164748/Gau-487035.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999956 0.008939 -0.000905 0.002636 Ang= 1.07 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) = -624.853092631 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.000930159 -0.000621537 0.000846298 2 6 0.000790388 -0.000657198 0.001267672 3 6 -0.000994630 0.000530561 0.000571423 4 6 -0.000589231 0.000224828 -0.000564636 5 6 -0.000234528 0.000004706 -0.001020450 6 6 0.000783662 0.000324967 0.000044613 7 6 -0.000614157 -0.001721630 -0.000635970 8 7 0.001038324 0.001464350 0.000524395 9 1 -0.000327215 -0.000195987 -0.000049919 10 1 -0.000112634 -0.000242693 -0.000345901 11 1 -0.000212768 0.000084080 0.000144375 12 1 0.000113486 -0.000040629 0.000348553 13 1 0.000226628 -0.000041314 0.000228832 14 1 0.000332003 0.000035082 -0.000177216 15 9 -0.000625679 0.000162594 -0.000457966 16 9 -0.000124215 0.000860602 -0.000237575 17 9 -0.000379591 -0.000170782 -0.000486527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721630 RMS 0.000604771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001153215 RMS 0.000367730 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.55D-04 DEPred=-4.02D-04 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.4853D-01 5.0645D-01 Trust test= 8.83D-01 RLast= 1.69D-01 DXMaxT set to 5.06D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00631 0.01851 0.01985 0.02689 0.02791 Eigenvalues --- 0.02830 0.02837 0.02856 0.02874 0.02879 Eigenvalues --- 0.02888 0.03940 0.10399 0.12085 0.15774 Eigenvalues --- 0.16000 0.16000 0.16003 0.16025 0.16149 Eigenvalues --- 0.21882 0.22494 0.24536 0.24782 0.24991 Eigenvalues --- 0.25027 0.25871 0.30691 0.33233 0.33255 Eigenvalues --- 0.33273 0.33382 0.36975 0.44365 0.44543 Eigenvalues --- 0.44995 0.46864 0.47550 0.48886 0.50352 Eigenvalues --- 0.52478 0.56296 0.56648 0.57168 0.58486 RFO step: Lambda=-7.62815398D-05 EMin= 6.30592776D-03 Quartic linear search produced a step of -0.03967. Iteration 1 RMS(Cart)= 0.00866105 RMS(Int)= 0.00006459 Iteration 2 RMS(Cart)= 0.00007451 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83078 0.00032 -0.00024 0.00160 0.00136 2.83213 R2 2.57985 0.00065 -0.00021 0.00180 0.00159 2.58144 R3 2.56287 -0.00060 -0.00007 -0.00126 -0.00133 2.56155 R4 2.54245 -0.00018 0.00007 -0.00093 -0.00086 2.54160 R5 2.63682 -0.00074 0.00023 -0.00172 -0.00149 2.63533 R6 2.66603 -0.00044 0.00011 -0.00083 -0.00072 2.66531 R7 2.62029 -0.00063 0.00022 -0.00149 -0.00127 2.61902 R8 2.04233 0.00037 -0.00011 0.00124 0.00112 2.04345 R9 2.63246 -0.00044 0.00023 -0.00113 -0.00090 2.63156 R10 2.04377 0.00031 -0.00007 0.00092 0.00085 2.04462 R11 2.61614 -0.00058 0.00028 -0.00159 -0.00132 2.61482 R12 2.04680 0.00035 -0.00008 0.00107 0.00099 2.04780 R13 2.65075 -0.00018 0.00019 -0.00055 -0.00035 2.65040 R14 2.04877 0.00026 -0.00006 0.00076 0.00070 2.04948 R15 2.62380 -0.00062 0.00028 -0.00218 -0.00190 2.62190 R16 1.90595 -0.00001 0.00002 -0.00012 -0.00010 1.90585 R17 1.90667 -0.00018 -0.00006 -0.00024 -0.00030 1.90637 A1 1.96039 -0.00006 -0.00021 -0.00038 -0.00058 1.95981 A2 1.96431 0.00047 -0.00017 0.00192 0.00175 1.96606 A3 1.96716 0.00106 0.00022 0.00436 0.00458 1.97175 A4 1.84447 -0.00080 -0.00033 -0.00412 -0.00445 1.84002 A5 1.85564 -0.00031 0.00032 -0.00119 -0.00086 1.85478 A6 1.86307 -0.00054 0.00016 -0.00129 -0.00114 1.86194 A7 2.08041 0.00088 0.00015 0.00311 0.00325 2.08367 A8 2.10508 -0.00115 -0.00023 -0.00363 -0.00387 2.10121 A9 2.09692 0.00028 0.00010 0.00081 0.00092 2.09784 A10 2.11495 -0.00010 -0.00007 -0.00041 -0.00048 2.11448 A11 2.07401 0.00007 0.00015 -0.00025 -0.00010 2.07391 A12 2.09422 0.00003 -0.00009 0.00066 0.00057 2.09480 A13 2.07557 0.00001 0.00002 -0.00017 -0.00015 2.07542 A14 2.09832 0.00009 -0.00005 0.00072 0.00067 2.09899 A15 2.10930 -0.00010 0.00003 -0.00056 -0.00052 2.10877 A16 2.10413 0.00014 -0.00004 0.00086 0.00082 2.10495 A17 2.09771 -0.00019 0.00001 -0.00102 -0.00102 2.09670 A18 2.08134 0.00005 0.00003 0.00016 0.00019 2.08153 A19 2.11750 -0.00013 0.00003 -0.00065 -0.00061 2.11689 A20 2.09390 0.00005 -0.00002 0.00038 0.00035 2.09426 A21 2.07176 0.00008 -0.00001 0.00028 0.00027 2.07203 A22 2.05728 -0.00020 -0.00005 -0.00044 -0.00050 2.05678 A23 2.13889 -0.00011 -0.00023 0.00049 0.00023 2.13912 A24 2.08499 0.00033 0.00031 0.00070 0.00098 2.08597 A25 2.04129 0.00043 -0.00007 0.00442 0.00433 2.04562 A26 2.00548 0.00045 -0.00021 0.00502 0.00478 2.01026 A27 1.96647 -0.00037 -0.00027 0.00114 0.00083 1.96730 D1 -2.26488 -0.00015 -0.00208 0.02316 0.02107 -2.24381 D2 0.91868 -0.00042 -0.00342 0.01513 0.01171 0.93039 D3 1.93909 0.00059 -0.00140 0.02739 0.02600 1.96508 D4 -1.16054 0.00032 -0.00273 0.01936 0.01664 -1.14390 D5 -0.16917 0.00018 -0.00165 0.02447 0.02282 -0.14635 D6 3.01439 -0.00010 -0.00299 0.01645 0.01346 3.02785 D7 -3.10507 -0.00017 -0.00080 -0.00579 -0.00660 -3.11168 D8 0.03791 -0.00014 -0.00097 -0.00432 -0.00530 0.03261 D9 -0.00525 0.00007 0.00053 0.00209 0.00262 -0.00263 D10 3.13774 0.00010 0.00036 0.00356 0.00392 -3.14153 D11 3.10359 0.00028 0.00079 0.00842 0.00920 3.11278 D12 0.03074 -0.00016 0.00023 -0.00451 -0.00429 0.02645 D13 0.00436 -0.00001 -0.00056 0.00027 -0.00029 0.00406 D14 -3.06849 -0.00045 -0.00112 -0.01266 -0.01378 -3.08227 D15 0.00265 -0.00004 -0.00019 -0.00155 -0.00175 0.00090 D16 -3.13799 -0.00003 -0.00016 -0.00093 -0.00109 -3.13909 D17 -3.14035 -0.00007 -0.00002 -0.00304 -0.00307 3.13977 D18 0.00220 -0.00006 0.00001 -0.00242 -0.00241 -0.00022 D19 0.00072 -0.00005 -0.00010 -0.00136 -0.00146 -0.00074 D20 -3.13998 0.00003 -0.00001 0.00138 0.00137 -3.13861 D21 3.14135 -0.00005 -0.00013 -0.00198 -0.00212 3.13923 D22 0.00065 0.00002 -0.00004 0.00075 0.00071 0.00137 D23 -0.00148 0.00010 0.00006 0.00378 0.00383 0.00235 D24 3.13296 0.00017 0.00017 0.00572 0.00590 3.13886 D25 3.13922 0.00003 -0.00004 0.00107 0.00103 3.14025 D26 -0.00952 0.00010 0.00008 0.00301 0.00309 -0.00643 D27 -0.00106 -0.00007 0.00027 -0.00317 -0.00290 -0.00396 D28 3.07398 0.00034 0.00080 0.00934 0.01014 3.08411 D29 -3.13559 -0.00014 0.00016 -0.00509 -0.00494 -3.14053 D30 -0.06055 0.00027 0.00068 0.00742 0.00810 -0.05245 D31 -0.48491 0.00043 -0.00015 0.01269 0.01255 -0.47235 D32 -2.84932 -0.00002 0.00062 -0.00039 0.00022 -2.84910 D33 2.72649 0.00001 -0.00070 -0.00040 -0.00109 2.72540 D34 0.36208 -0.00044 0.00006 -0.01348 -0.01343 0.34865 Item Value Threshold Converged? Maximum Force 0.001153 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.040686 0.001800 NO RMS Displacement 0.008669 0.001200 NO Predicted change in Energy=-3.949580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021815 0.008989 -0.013556 2 6 0 0.008150 0.057152 1.484308 3 6 0 1.215658 0.022558 2.181102 4 6 0 1.244269 0.029639 3.566714 5 6 0 0.040027 0.071081 4.264794 6 6 0 -1.166063 0.105555 3.587447 7 6 0 -1.214806 0.097109 2.185789 8 7 0 -2.444828 0.063224 1.544764 9 1 0 -2.483587 0.420142 0.602297 10 1 0 -3.229478 0.358606 2.105802 11 1 0 -2.098147 0.135127 4.141130 12 1 0 0.039440 0.080128 5.348402 13 1 0 2.189435 0.004793 4.092730 14 1 0 2.140147 -0.007688 1.620996 15 9 0 -0.714116 1.015810 -0.571032 16 9 0 -0.507597 -1.138562 -0.503723 17 9 0 1.258720 0.115364 -0.530912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498700 0.000000 3 C 2.498394 1.394559 0.000000 4 C 3.783274 2.421810 1.385925 0.000000 5 C 4.278839 2.780704 2.392955 1.392563 0.000000 6 C 3.793100 2.409215 2.767181 2.411617 1.383706 7 C 2.524701 1.410424 2.431612 2.821092 2.428486 8 N 2.918155 2.453730 3.715607 4.206999 3.684172 9 H 2.612539 2.668044 4.041672 4.778825 4.461429 10 H 3.896770 3.310494 4.458456 4.717722 3.928560 11 H 4.666001 3.391353 3.851712 3.393056 2.142705 12 H 5.362460 3.864290 3.379141 2.151412 1.083647 13 H 4.643295 3.400679 2.145433 1.081966 2.157303 14 H 2.675700 2.137358 1.081348 2.142385 3.377333 15 F 1.366038 2.380150 3.504971 4.682814 4.984622 16 F 1.355512 2.376551 3.395010 4.582814 4.949937 17 F 1.344956 2.372430 2.713944 4.098549 4.948330 6 7 8 9 10 6 C 0.000000 7 C 1.402531 0.000000 8 N 2.410308 1.387448 0.000000 9 H 3.278102 2.054653 1.008532 0.000000 10 H 2.552839 2.033146 1.008807 1.679485 0.000000 11 H 1.084537 2.145949 2.620396 3.571153 2.339319 12 H 2.134209 3.402285 4.543075 5.385795 4.612790 13 H 3.394825 3.903051 5.288850 5.847459 5.782533 14 H 3.848478 3.403775 4.586156 4.753914 5.403895 15 F 4.280861 2.948689 2.894715 2.205119 3.731542 16 F 4.326555 3.043107 3.064874 2.749068 4.057065 17 F 4.779179 3.674116 4.245870 3.921978 5.211080 11 12 13 14 15 11 H 0.000000 12 H 2.455567 0.000000 13 H 4.289836 2.490957 0.000000 14 H 4.933012 4.279514 2.472258 0.000000 15 F 4.989551 6.040120 5.586004 3.741570 0.000000 16 F 5.072159 6.002651 5.450562 3.578247 2.165294 17 F 5.752993 6.004517 4.717683 2.328683 2.168984 16 17 16 F 0.000000 17 F 2.166321 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 -1.451653 -0.252389 0.005446 2 6 0 0.046806 -0.243479 -0.019959 3 6 0 0.738417 -1.454457 -0.019043 4 6 0 2.123861 -1.488801 -0.006605 5 6 0 2.827048 -0.286888 0.006213 6 6 0 2.154875 0.922585 0.005654 7 6 0 0.753443 0.977067 -0.004926 8 7 0 0.116654 2.207811 0.064232 9 1 0 -0.820205 2.263614 -0.304980 10 1 0 0.685029 3.000245 -0.194013 11 1 0 2.712472 1.852717 0.018275 12 1 0 3.910665 -0.290672 0.013271 13 1 0 2.645856 -2.436519 -0.008406 14 1 0 0.174416 -2.376996 -0.030810 15 9 0 -1.991183 0.522083 -0.982056 16 9 0 -1.956947 0.237058 1.164123 17 9 0 -1.972046 -1.482351 -0.153583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8967805 0.9341742 0.7038604 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 635.7295311169 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= 1.58D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164748/Gau-487035.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002355 0.000372 -0.000644 Ang= 0.28 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) = -624.853142567 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.000391883 -0.000348241 0.000068382 2 6 0.000526798 -0.000582309 -0.000048390 3 6 -0.000194981 0.000364290 -0.000149320 4 6 0.000087498 0.000097668 -0.000062881 5 6 -0.000090066 0.000072590 -0.000009040 6 6 0.000084642 -0.000024250 0.000113388 7 6 -0.000872749 -0.000336965 -0.000506679 8 7 0.000511130 0.000849504 0.000258398 9 1 -0.000092626 -0.000252420 0.000048985 10 1 0.000099567 -0.000229858 -0.000120265 11 1 0.000002790 -0.000009476 0.000016716 12 1 0.000052276 -0.000031157 0.000019068 13 1 -0.000013888 -0.000023795 0.000033131 14 1 0.000037205 -0.000040064 -0.000021108 15 9 -0.000417842 0.000635762 -0.000055143 16 9 -0.000178436 -0.000139556 0.000127080 17 9 0.000066798 -0.000001725 0.000287681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872749 RMS 0.000287876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715910 RMS 0.000171579 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= -4.99D-05 DEPred=-3.95D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 8.5174D-01 1.7473D-01 Trust test= 1.26D+00 RLast= 5.82D-02 DXMaxT set to 5.06D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00461 0.01725 0.01992 0.02564 0.02792 Eigenvalues --- 0.02809 0.02837 0.02840 0.02868 0.02876 Eigenvalues --- 0.02879 0.03488 0.10299 0.12226 0.15747 Eigenvalues --- 0.15882 0.16000 0.16000 0.16028 0.16048 Eigenvalues --- 0.21835 0.22494 0.24221 0.24793 0.24988 Eigenvalues --- 0.25061 0.29439 0.31884 0.33221 0.33252 Eigenvalues --- 0.33264 0.33487 0.37857 0.43934 0.44619 Eigenvalues --- 0.45165 0.46427 0.47794 0.49236 0.50294 Eigenvalues --- 0.52740 0.56353 0.56749 0.57509 0.59645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.48408095D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.12248 -1.12248 Iteration 1 RMS(Cart)= 0.01093223 RMS(Int)= 0.00010820 Iteration 2 RMS(Cart)= 0.00011399 RMS(Int)= 0.00002563 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83213 -0.00043 0.00152 -0.00286 -0.00134 2.83079 R2 2.58144 0.00072 0.00179 0.00113 0.00292 2.58436 R3 2.56155 0.00014 -0.00149 0.00132 -0.00017 2.56137 R4 2.54160 -0.00005 -0.00096 0.00012 -0.00084 2.54076 R5 2.63533 -0.00024 -0.00167 0.00037 -0.00130 2.63404 R6 2.66531 0.00012 -0.00080 0.00083 0.00004 2.66535 R7 2.61902 -0.00003 -0.00143 0.00077 -0.00066 2.61836 R8 2.04345 0.00004 0.00126 -0.00068 0.00058 2.04403 R9 2.63156 0.00006 -0.00101 0.00078 -0.00024 2.63132 R10 2.04462 0.00000 0.00095 -0.00070 0.00026 2.04487 R11 2.61482 0.00003 -0.00148 0.00089 -0.00060 2.61423 R12 2.04780 0.00002 0.00111 -0.00071 0.00040 2.04820 R13 2.65040 0.00015 -0.00040 0.00068 0.00029 2.65069 R14 2.04948 0.00001 0.00079 -0.00057 0.00022 2.04970 R15 2.62190 -0.00055 -0.00213 -0.00072 -0.00286 2.61904 R16 1.90585 -0.00013 -0.00011 -0.00037 -0.00049 1.90536 R17 1.90637 -0.00021 -0.00034 -0.00041 -0.00075 1.90562 A1 1.95981 -0.00034 -0.00066 -0.00179 -0.00245 1.95736 A2 1.96606 -0.00016 0.00196 -0.00191 0.00005 1.96611 A3 1.97175 -0.00036 0.00514 -0.00587 -0.00073 1.97101 A4 1.84002 0.00026 -0.00499 0.00533 0.00033 1.84035 A5 1.85478 0.00034 -0.00097 0.00225 0.00128 1.85606 A6 1.86194 0.00034 -0.00128 0.00312 0.00183 1.86376 A7 2.08367 0.00006 0.00365 -0.00192 0.00169 2.08536 A8 2.10121 -0.00027 -0.00434 0.00147 -0.00292 2.09830 A9 2.09784 0.00022 0.00103 0.00048 0.00150 2.09934 A10 2.11448 -0.00004 -0.00054 -0.00003 -0.00056 2.11392 A11 2.07391 0.00002 -0.00011 -0.00008 -0.00020 2.07371 A12 2.09480 0.00002 0.00064 0.00011 0.00075 2.09555 A13 2.07542 -0.00002 -0.00017 -0.00011 -0.00028 2.07514 A14 2.09899 0.00004 0.00076 -0.00004 0.00072 2.09971 A15 2.10877 -0.00003 -0.00059 0.00015 -0.00044 2.10834 A16 2.10495 0.00004 0.00092 -0.00012 0.00079 2.10575 A17 2.09670 -0.00007 -0.00114 0.00013 -0.00102 2.09568 A18 2.08153 0.00003 0.00021 0.00000 0.00022 2.08175 A19 2.11689 -0.00001 -0.00069 0.00038 -0.00030 2.11659 A20 2.09426 -0.00001 0.00040 -0.00025 0.00014 2.09440 A21 2.07203 0.00002 0.00030 -0.00012 0.00017 2.07220 A22 2.05678 -0.00019 -0.00056 -0.00058 -0.00115 2.05564 A23 2.13912 0.00005 0.00026 0.00021 0.00042 2.13954 A24 2.08597 0.00014 0.00110 0.00000 0.00106 2.08703 A25 2.04562 0.00024 0.00485 0.00073 0.00550 2.05111 A26 2.01026 0.00010 0.00536 -0.00050 0.00476 2.01502 A27 1.96730 -0.00005 0.00093 0.00217 0.00297 1.97027 D1 -2.24381 0.00015 0.02365 0.00607 0.02972 -2.21409 D2 0.93039 -0.00000 0.01315 0.00499 0.01815 0.94854 D3 1.96508 0.00016 0.02918 0.00180 0.03097 1.99606 D4 -1.14390 0.00001 0.01867 0.00072 0.01940 -1.12450 D5 -0.14635 0.00010 0.02561 0.00347 0.02908 -0.11727 D6 3.02785 -0.00006 0.01511 0.00240 0.01751 3.04535 D7 -3.11168 -0.00009 -0.00741 0.00024 -0.00721 -3.11889 D8 0.03261 -0.00011 -0.00595 -0.00153 -0.00751 0.02510 D9 -0.00263 0.00005 0.00294 0.00133 0.00429 0.00166 D10 -3.14153 0.00004 0.00441 -0.00043 0.00399 -3.13754 D11 3.11278 0.00008 0.01033 -0.00281 0.00749 3.12027 D12 0.02645 0.00000 -0.00481 0.00476 -0.00007 0.02638 D13 0.00406 -0.00007 -0.00033 -0.00385 -0.00418 -0.00012 D14 -3.08227 -0.00015 -0.01547 0.00372 -0.01174 -3.09401 D15 0.00090 -0.00000 -0.00196 0.00075 -0.00121 -0.00031 D16 -3.13909 -0.00003 -0.00123 -0.00075 -0.00198 -3.14107 D17 3.13977 0.00001 -0.00344 0.00254 -0.00091 3.13886 D18 -0.00022 -0.00001 -0.00271 0.00104 -0.00168 -0.00190 D19 -0.00074 -0.00002 -0.00164 -0.00022 -0.00186 -0.00260 D20 -3.13861 -0.00002 0.00154 -0.00188 -0.00035 -3.13896 D21 3.13923 -0.00000 -0.00238 0.00130 -0.00109 3.13815 D22 0.00137 0.00000 0.00080 -0.00037 0.00043 0.00179 D23 0.00235 0.00000 0.00430 -0.00244 0.00187 0.00422 D24 3.13886 0.00004 0.00662 -0.00229 0.00433 -3.14000 D25 3.14025 0.00000 0.00115 -0.00079 0.00036 3.14061 D26 -0.00643 0.00004 0.00347 -0.00064 0.00283 -0.00360 D27 -0.00396 0.00004 -0.00325 0.00443 0.00117 -0.00279 D28 3.08411 0.00012 0.01138 -0.00290 0.00847 3.09258 D29 -3.14053 0.00001 -0.00554 0.00427 -0.00127 3.14139 D30 -0.05245 0.00008 0.00909 -0.00305 0.00604 -0.04642 D31 -0.47235 0.00021 0.01409 -0.00054 0.01360 -0.45875 D32 -2.84910 -0.00012 0.00025 -0.00439 -0.00417 -2.85327 D33 2.72540 0.00014 -0.00123 0.00717 0.00597 2.73137 D34 0.34865 -0.00019 -0.01507 0.00332 -0.01179 0.33686 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.050021 0.001800 NO RMS Displacement 0.010940 0.001200 NO Predicted change in Energy=-1.753906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020723 0.008885 -0.012069 2 6 0 0.009439 0.050538 1.485301 3 6 0 1.216748 0.024051 2.181421 4 6 0 1.244986 0.034161 3.566672 5 6 0 0.040320 0.071880 4.263979 6 6 0 -1.165753 0.101957 3.587038 7 6 0 -1.214424 0.090429 2.185247 8 7 0 -2.442549 0.062421 1.543572 9 1 0 -2.482408 0.411203 0.598385 10 1 0 -3.230173 0.352819 2.102331 11 1 0 -2.097872 0.132721 4.140824 12 1 0 0.040218 0.082858 5.347783 13 1 0 2.189844 0.013783 4.093711 14 1 0 2.141356 -0.002539 1.620730 15 9 0 -0.696337 1.035467 -0.561830 16 9 0 -0.534067 -1.124475 -0.506910 17 9 0 1.258989 0.092866 -0.529134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497992 0.000000 3 C 2.498421 1.393873 0.000000 4 C 3.782439 2.420527 1.385576 0.000000 5 C 4.276557 2.778931 2.392346 1.392436 0.000000 6 C 3.790773 2.408530 2.767335 2.411778 1.383389 7 C 2.521990 1.410445 2.432081 2.821382 2.428138 8 N 2.913863 2.452709 3.714671 4.206144 3.683116 9 H 2.607715 2.669457 4.042233 4.779786 4.462721 10 H 3.893238 3.311674 4.459760 4.719416 3.930366 11 H 4.663722 3.391064 3.851984 3.393238 2.142600 12 H 5.360398 3.862740 3.378392 2.150859 1.083860 13 H 4.643549 3.399900 2.145664 1.082101 2.157040 14 H 2.676425 2.136874 1.081657 2.142782 3.377374 15 F 1.367583 2.378855 3.494036 4.670747 4.975902 16 F 1.355420 2.375912 3.407578 4.593641 4.952027 17 F 1.344512 2.370889 2.711757 4.096250 4.945657 6 7 8 9 10 6 C 0.000000 7 C 1.402683 0.000000 8 N 2.409881 1.385937 0.000000 9 H 3.280436 2.056407 1.008274 0.000000 10 H 2.555214 2.034446 1.008411 1.680599 0.000000 11 H 1.084653 2.146288 2.620966 3.574115 2.342222 12 H 2.134234 3.402326 4.542750 5.387786 4.615334 13 H 3.394779 3.903480 5.288161 5.848520 5.784214 14 H 3.848930 3.404201 4.585015 4.753480 5.404771 15 F 4.278423 2.950922 2.903239 2.219426 3.739530 16 F 4.320136 3.030938 3.042286 2.715882 4.032310 17 F 4.777272 3.672280 4.242455 3.920547 5.210063 11 12 13 14 15 11 H 0.000000 12 H 2.455742 0.000000 13 H 4.289625 2.489651 0.000000 14 H 4.933582 4.279369 2.473510 0.000000 15 F 4.989410 6.031046 5.572068 3.727403 0.000000 16 F 5.062357 6.005405 5.466355 3.597705 2.166724 17 F 5.751401 6.001971 4.716295 2.325852 2.170913 16 17 16 F 0.000000 17 F 2.167363 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 -1.450479 -0.254210 0.006776 2 6 0 0.047363 -0.245442 -0.012517 3 6 0 0.740447 -1.454777 -0.017440 4 6 0 2.125634 -1.486297 -0.008215 5 6 0 2.825981 -0.282887 0.005811 6 6 0 2.152124 0.925285 0.007386 7 6 0 0.750421 0.977221 0.000041 8 7 0 0.111017 2.205340 0.060935 9 1 0 -0.828841 2.259668 -0.300080 10 1 0 0.675668 3.001018 -0.193936 11 1 0 2.708284 1.856450 0.016871 12 1 0 3.909827 -0.285261 0.010728 13 1 0 2.650304 -2.432681 -0.012680 14 1 0 0.177460 -2.378273 -0.030938 15 9 0 -1.983527 0.499200 -1.002439 16 9 0 -1.960787 0.262546 1.151203 17 9 0 -1.968883 -1.487487 -0.127382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8971567 0.9353488 0.7046743 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 635.9093947796 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= 1.58D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164748/Gau-487035.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.003280 0.000398 -0.000637 Ang= 0.39 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) = -624.853160259 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 0.000155947 0.000220017 0.000291871 2 6 -0.000061093 -0.000251710 -0.000372057 3 6 0.000265498 0.000124377 -0.000284467 4 6 0.000285205 -0.000037088 0.000233135 5 6 0.000064380 0.000096697 0.000435681 6 6 -0.000288248 -0.000131915 0.000024343 7 6 -0.000400732 0.000312925 -0.000026381 8 7 0.000020622 0.000227292 -0.000001571 9 1 0.000073879 -0.000173176 0.000046699 10 1 0.000104399 -0.000100081 0.000054631 11 1 0.000066009 -0.000066399 -0.000011718 12 1 -0.000021090 -0.000013747 -0.000108142 13 1 -0.000074994 0.000012620 -0.000052124 14 1 -0.000129146 -0.000080745 0.000139346 15 9 0.000072572 -0.000155612 -0.000093541 16 9 -0.000033518 0.000035091 -0.000122880 17 9 -0.000099689 -0.000018545 -0.000152822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435681 RMS 0.000171857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329931 RMS 0.000109778 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= -1.77D-05 DEPred=-1.75D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-02 DXNew= 8.5174D-01 2.0574D-01 Trust test= 1.01D+00 RLast= 6.86D-02 DXMaxT set to 5.06D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00406 0.01708 0.01984 0.02652 0.02781 Eigenvalues --- 0.02834 0.02837 0.02866 0.02870 0.02878 Eigenvalues --- 0.02974 0.03222 0.10318 0.12307 0.15847 Eigenvalues --- 0.15966 0.16000 0.16002 0.16035 0.16248 Eigenvalues --- 0.21915 0.22542 0.24638 0.24791 0.24993 Eigenvalues --- 0.25061 0.29545 0.32058 0.33251 0.33257 Eigenvalues --- 0.33388 0.33719 0.37230 0.43612 0.44658 Eigenvalues --- 0.45059 0.47138 0.48223 0.49885 0.50463 Eigenvalues --- 0.52777 0.56200 0.56525 0.57377 0.59464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.66762940D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28806 -0.39281 0.10475 Iteration 1 RMS(Cart)= 0.00280352 RMS(Int)= 0.00000732 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83079 0.00008 -0.00053 0.00068 0.00015 2.83094 R2 2.58436 -0.00012 0.00067 -0.00049 0.00019 2.58454 R3 2.56137 0.00003 0.00009 -0.00010 -0.00001 2.56136 R4 2.54076 -0.00003 -0.00015 -0.00010 -0.00025 2.54051 R5 2.63404 0.00025 -0.00022 0.00045 0.00023 2.63427 R6 2.66535 0.00033 0.00009 0.00044 0.00053 2.66588 R7 2.61836 0.00033 -0.00006 0.00052 0.00046 2.61882 R8 2.04403 -0.00018 0.00005 -0.00054 -0.00049 2.04355 R9 2.63132 0.00021 0.00003 0.00027 0.00030 2.63162 R10 2.04487 -0.00009 -0.00002 -0.00023 -0.00024 2.04463 R11 2.61423 0.00026 -0.00003 0.00033 0.00029 2.61452 R12 2.04820 -0.00011 0.00001 -0.00028 -0.00027 2.04793 R13 2.65069 0.00019 0.00012 0.00024 0.00036 2.65104 R14 2.04970 -0.00006 -0.00001 -0.00015 -0.00016 2.04953 R15 2.61904 -0.00022 -0.00062 -0.00047 -0.00109 2.61795 R16 1.90536 -0.00011 -0.00013 -0.00017 -0.00030 1.90506 R17 1.90562 -0.00008 -0.00018 -0.00010 -0.00029 1.90533 A1 1.95736 0.00018 -0.00064 0.00079 0.00014 1.95750 A2 1.96611 0.00010 -0.00017 0.00050 0.00033 1.96644 A3 1.97101 0.00025 -0.00069 0.00202 0.00133 1.97234 A4 1.84035 -0.00020 0.00056 -0.00179 -0.00123 1.83911 A5 1.85606 -0.00020 0.00046 -0.00086 -0.00040 1.85566 A6 1.86376 -0.00018 0.00065 -0.00104 -0.00039 1.86337 A7 2.08536 0.00001 0.00015 0.00044 0.00058 2.08594 A8 2.09830 0.00012 -0.00043 0.00024 -0.00020 2.09810 A9 2.09934 -0.00013 0.00033 -0.00067 -0.00034 2.09900 A10 2.11392 0.00006 -0.00011 0.00033 0.00022 2.11414 A11 2.07371 0.00002 -0.00005 0.00018 0.00013 2.07385 A12 2.09555 -0.00009 0.00016 -0.00051 -0.00035 2.09520 A13 2.07514 0.00001 -0.00007 0.00010 0.00004 2.07517 A14 2.09971 -0.00002 0.00014 -0.00010 0.00003 2.09974 A15 2.10834 0.00000 -0.00007 0.00000 -0.00007 2.10827 A16 2.10575 -0.00006 0.00014 -0.00030 -0.00016 2.10559 A17 2.09568 0.00005 -0.00019 0.00034 0.00015 2.09583 A18 2.08175 0.00001 0.00004 -0.00003 0.00001 2.08176 A19 2.11659 0.00005 -0.00002 0.00012 0.00009 2.11668 A20 2.09440 -0.00005 0.00000 -0.00021 -0.00021 2.09419 A21 2.07220 0.00000 0.00002 0.00009 0.00012 2.07231 A22 2.05564 0.00006 -0.00028 0.00043 0.00015 2.05579 A23 2.13954 -0.00001 0.00010 -0.00032 -0.00022 2.13933 A24 2.08703 -0.00006 0.00020 -0.00023 -0.00002 2.08701 A25 2.05111 0.00002 0.00113 0.00037 0.00149 2.05260 A26 2.01502 -0.00008 0.00087 0.00004 0.00090 2.01592 A27 1.97027 0.00013 0.00077 0.00146 0.00222 1.97249 D1 -2.21409 -0.00002 0.00635 -0.00056 0.00580 -2.20829 D2 0.94854 -0.00004 0.00400 -0.00108 0.00292 0.95146 D3 1.99606 0.00005 0.00620 0.00085 0.00705 2.00311 D4 -1.12450 0.00003 0.00385 0.00033 0.00418 -1.12032 D5 -0.11727 0.00003 0.00599 0.00034 0.00633 -0.11094 D6 3.04535 0.00001 0.00363 -0.00018 0.00346 3.04881 D7 -3.11889 -0.00002 -0.00138 -0.00032 -0.00170 -3.12059 D8 0.02510 -0.00005 -0.00161 -0.00145 -0.00306 0.02204 D9 0.00166 0.00001 0.00096 0.00021 0.00117 0.00283 D10 -3.13754 -0.00003 0.00074 -0.00092 -0.00018 -3.13772 D11 3.12027 -0.00003 0.00119 -0.00093 0.00027 3.12054 D12 0.02638 0.00006 0.00043 0.00199 0.00242 0.02880 D13 -0.00012 -0.00005 -0.00117 -0.00146 -0.00264 -0.00276 D14 -3.09401 0.00004 -0.00194 0.00145 -0.00049 -3.09450 D15 -0.00031 0.00001 -0.00017 0.00040 0.00023 -0.00008 D16 -3.14107 -0.00000 -0.00046 -0.00003 -0.00048 -3.14155 D17 3.13886 0.00005 0.00006 0.00154 0.00160 3.14046 D18 -0.00190 0.00003 -0.00023 0.00112 0.00088 -0.00101 D19 -0.00260 0.00001 -0.00038 0.00029 -0.00009 -0.00270 D20 -3.13896 -0.00003 -0.00024 -0.00096 -0.00120 -3.14016 D21 3.13815 0.00002 -0.00009 0.00072 0.00063 3.13877 D22 0.00179 -0.00001 0.00005 -0.00053 -0.00048 0.00131 D23 0.00422 -0.00005 0.00014 -0.00161 -0.00147 0.00274 D24 -3.14000 -0.00005 0.00063 -0.00169 -0.00106 -3.14106 D25 3.14061 -0.00001 -0.00000 -0.00037 -0.00038 3.14024 D26 -0.00360 -0.00001 0.00049 -0.00046 0.00003 -0.00357 D27 -0.00279 0.00007 0.00064 0.00216 0.00280 0.00001 D28 3.09258 -0.00001 0.00138 -0.00066 0.00071 3.09330 D29 3.14139 0.00007 0.00015 0.00225 0.00240 -3.13940 D30 -0.04642 -0.00001 0.00089 -0.00058 0.00031 -0.04611 D31 -0.45875 0.00005 0.00260 0.00140 0.00401 -0.45475 D32 -2.85327 -0.00009 -0.00122 -0.00159 -0.00282 -2.85608 D33 2.73137 0.00014 0.00184 0.00435 0.00619 2.73756 D34 0.33686 -0.00000 -0.00199 0.00136 -0.00063 0.33622 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.012083 0.001800 NO RMS Displacement 0.002804 0.001200 NO Predicted change in Energy=-2.319766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020722 0.009504 -0.012242 2 6 0 0.009799 0.049876 1.485245 3 6 0 1.217039 0.024474 2.181773 4 6 0 1.245204 0.035493 3.567263 5 6 0 0.040365 0.072751 4.264608 6 6 0 -1.165744 0.101592 3.587362 7 6 0 -1.214242 0.091010 2.185369 8 7 0 -2.441773 0.062581 1.543822 9 1 0 -2.482137 0.406566 0.597068 10 1 0 -3.230174 0.351288 2.102086 11 1 0 -2.097823 0.131001 4.141122 12 1 0 0.040047 0.083299 5.348275 13 1 0 2.189905 0.015502 4.094336 14 1 0 2.141637 -0.003268 1.621616 15 9 0 -0.691856 1.039751 -0.561219 16 9 0 -0.540461 -1.120087 -0.508471 17 9 0 1.258532 0.087694 -0.530960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498071 0.000000 3 C 2.499020 1.393996 0.000000 4 C 3.783238 2.420999 1.385820 0.000000 5 C 4.277363 2.779626 2.392717 1.392593 0.000000 6 C 3.791218 2.409040 2.767541 2.411938 1.383544 7 C 2.522156 1.410724 2.432194 2.821630 2.428500 8 N 2.913422 2.452304 3.714207 4.205811 3.682906 9 H 2.606380 2.669425 4.042423 4.780464 4.463777 10 H 3.893009 3.311913 4.459917 4.719691 3.930714 11 H 4.664057 3.391510 3.852104 3.393268 2.142543 12 H 5.361060 3.863294 3.378685 2.150975 1.083718 13 H 4.644285 3.400206 2.145798 1.081972 2.157032 14 H 2.677300 2.136856 1.081400 2.142577 3.377355 15 F 1.367681 2.379114 3.492659 4.669593 4.975927 16 F 1.355413 2.376237 3.411193 4.597344 4.954039 17 F 1.344380 2.371887 2.713787 4.098578 4.947892 6 7 8 9 10 6 C 0.000000 7 C 1.402872 0.000000 8 N 2.409529 1.385360 0.000000 9 H 3.281427 2.056656 1.008116 0.000000 10 H 2.555438 2.034370 1.008260 1.681575 0.000000 11 H 1.084567 2.146459 2.620869 3.575466 2.342737 12 H 2.134264 3.402540 4.542436 5.388867 4.615616 13 H 3.394822 3.903598 5.287700 5.849085 5.784381 14 H 3.848886 3.404207 4.584542 4.753625 5.404897 15 F 4.279654 2.952413 2.906590 2.224333 3.743025 16 F 4.319644 3.029440 3.037366 2.706103 4.026724 17 F 4.778901 3.673292 4.242359 3.920043 5.210653 11 12 13 14 15 11 H 0.000000 12 H 2.455602 0.000000 13 H 4.289538 2.489749 0.000000 14 H 4.933453 4.279271 2.473262 0.000000 15 F 4.991451 6.030970 5.570262 3.725767 0.000000 16 F 5.060565 6.007213 5.470859 3.602528 2.165780 17 F 5.752856 6.004177 4.718690 2.328462 2.170563 16 17 16 F 0.000000 17 F 2.166938 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 -1.450444 -0.254672 0.006857 2 6 0 0.047492 -0.245943 -0.011250 3 6 0 0.741302 -1.455001 -0.016803 4 6 0 2.126750 -1.486069 -0.008543 5 6 0 2.826830 -0.282321 0.005433 6 6 0 2.152347 0.925678 0.007791 7 6 0 0.750443 0.977121 -0.000454 8 7 0 0.110856 2.204496 0.060386 9 1 0 -0.830671 2.258790 -0.295813 10 1 0 0.674777 3.000933 -0.193126 11 1 0 2.708230 1.856898 0.018226 12 1 0 3.910534 -0.284220 0.010726 13 1 0 2.651697 -2.432153 -0.013037 14 1 0 0.179063 -2.378673 -0.028742 15 9 0 -1.982904 0.493844 -1.006435 16 9 0 -1.962139 0.268936 1.147535 17 9 0 -1.970284 -1.487870 -0.121002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8979075 0.9348790 0.7044287 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 635.8750417862 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= 1.58D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164748/Gau-487035.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000791 0.000063 -0.000042 Ang= 0.09 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) = -624.853162988 A.U. after 9 cycles NFock= 9 Conv=0.92D-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 -0.000029247 0.000257035 0.000023194 2 6 0.000012812 -0.000011512 -0.000233502 3 6 0.000067258 0.000023647 -0.000104485 4 6 0.000082430 -0.000038862 0.000079221 5 6 0.000043930 0.000028139 0.000125188 6 6 -0.000095118 -0.000008146 -0.000019577 7 6 -0.000120538 0.000005568 0.000013490 8 7 -0.000068684 0.000125211 0.000013436 9 1 0.000026068 -0.000081860 0.000009793 10 1 0.000022207 -0.000024296 0.000006496 11 1 0.000005413 -0.000035163 -0.000006504 12 1 -0.000015070 0.000001095 -0.000019895 13 1 0.000004691 0.000020589 -0.000025985 14 1 0.000019899 -0.000036621 0.000009846 15 9 0.000045741 -0.000019378 0.000058978 16 9 -0.000048021 -0.000198331 -0.000013347 17 9 0.000046228 -0.000007115 0.000083654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257035 RMS 0.000074952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189866 RMS 0.000053947 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= -2.73D-06 DEPred=-2.32D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.5174D-01 5.1035D-02 Trust test= 1.18D+00 RLast= 1.70D-02 DXMaxT set to 5.06D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00408 0.01631 0.01875 0.02556 0.02779 Eigenvalues --- 0.02835 0.02840 0.02847 0.02872 0.02877 Eigenvalues --- 0.02914 0.02986 0.10340 0.12444 0.15759 Eigenvalues --- 0.15991 0.15997 0.16002 0.16041 0.16181 Eigenvalues --- 0.21891 0.22489 0.24592 0.24822 0.24994 Eigenvalues --- 0.25115 0.29719 0.33168 0.33252 0.33260 Eigenvalues --- 0.33370 0.35514 0.38936 0.43765 0.44593 Eigenvalues --- 0.45503 0.46698 0.48053 0.50143 0.51818 Eigenvalues --- 0.52922 0.56443 0.56542 0.56998 0.57833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-9.79747334D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37272 -0.43964 0.10615 -0.03923 Iteration 1 RMS(Cart)= 0.00074592 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83094 -0.00015 0.00020 -0.00062 -0.00042 2.83052 R2 2.58454 -0.00006 -0.00006 -0.00005 -0.00011 2.58443 R3 2.56136 0.00019 -0.00005 0.00039 0.00034 2.56170 R4 2.54051 0.00001 -0.00007 0.00001 -0.00006 2.54045 R5 2.63427 0.00008 0.00012 0.00006 0.00017 2.63444 R6 2.66588 0.00015 0.00017 0.00018 0.00035 2.66623 R7 2.61882 0.00009 0.00017 0.00005 0.00022 2.61904 R8 2.04355 0.00001 -0.00018 0.00016 -0.00001 2.04354 R9 2.63162 0.00009 0.00009 0.00011 0.00020 2.63182 R10 2.04463 -0.00001 -0.00007 0.00003 -0.00005 2.04459 R11 2.61452 0.00013 0.00010 0.00015 0.00024 2.61476 R12 2.04793 -0.00002 -0.00009 0.00001 -0.00008 2.04785 R13 2.65104 0.00004 0.00010 0.00004 0.00014 2.65118 R14 2.04953 -0.00001 -0.00005 0.00001 -0.00004 2.04950 R15 2.61795 0.00000 -0.00029 0.00007 -0.00022 2.61773 R16 1.90506 -0.00004 -0.00008 -0.00005 -0.00013 1.90493 R17 1.90533 -0.00002 -0.00007 -0.00003 -0.00010 1.90523 A1 1.95750 -0.00000 0.00019 -0.00011 0.00008 1.95758 A2 1.96644 -0.00006 0.00019 -0.00030 -0.00011 1.96633 A3 1.97234 -0.00016 0.00072 -0.00104 -0.00031 1.97202 A4 1.83911 0.00009 -0.00066 0.00085 0.00019 1.83931 A5 1.85566 0.00008 -0.00027 0.00049 0.00022 1.85588 A6 1.86337 0.00008 -0.00031 0.00029 -0.00002 1.86335 A7 2.08594 -0.00012 0.00023 -0.00045 -0.00022 2.08572 A8 2.09810 0.00011 -0.00003 0.00026 0.00023 2.09833 A9 2.09900 0.00001 -0.00019 0.00019 -0.00000 2.09899 A10 2.11414 0.00001 0.00010 -0.00005 0.00005 2.11419 A11 2.07385 0.00002 0.00006 0.00007 0.00013 2.07398 A12 2.09520 -0.00002 -0.00016 -0.00002 -0.00018 2.09502 A13 2.07517 -0.00001 0.00003 -0.00006 -0.00004 2.07514 A14 2.09974 -0.00002 -0.00001 -0.00011 -0.00012 2.09962 A15 2.10827 0.00003 -0.00002 0.00018 0.00016 2.10843 A16 2.10559 -0.00000 -0.00008 0.00007 -0.00002 2.10557 A17 2.09583 0.00002 0.00009 0.00003 0.00012 2.09595 A18 2.08176 -0.00001 -0.00000 -0.00010 -0.00010 2.08166 A19 2.11668 0.00002 0.00003 0.00005 0.00009 2.11677 A20 2.09419 -0.00001 -0.00007 0.00003 -0.00004 2.09415 A21 2.07231 -0.00001 0.00004 -0.00009 -0.00004 2.07227 A22 2.05579 -0.00003 0.00011 -0.00019 -0.00008 2.05571 A23 2.13933 0.00005 -0.00010 0.00023 0.00013 2.13945 A24 2.08701 -0.00003 -0.00004 -0.00001 -0.00005 2.08696 A25 2.05260 0.00001 0.00036 0.00029 0.00064 2.05324 A26 2.01592 -0.00000 0.00021 0.00035 0.00055 2.01647 A27 1.97249 0.00003 0.00066 0.00029 0.00094 1.97343 D1 -2.20829 0.00003 0.00100 -0.00008 0.00092 -2.20737 D2 0.95146 0.00003 0.00033 -0.00008 0.00025 0.95172 D3 2.00311 -0.00005 0.00158 -0.00089 0.00069 2.00380 D4 -1.12032 -0.00005 0.00091 -0.00089 0.00002 -1.12030 D5 -0.11094 0.00001 0.00131 -0.00027 0.00104 -0.10991 D6 3.04881 0.00001 0.00065 -0.00027 0.00037 3.04918 D7 -3.12059 -0.00001 -0.00041 -0.00030 -0.00072 -3.12130 D8 0.02204 -0.00002 -0.00084 -0.00038 -0.00123 0.02082 D9 0.00283 -0.00001 0.00025 -0.00030 -0.00005 0.00279 D10 -3.13772 -0.00002 -0.00018 -0.00038 -0.00056 -3.13828 D11 3.12054 -0.00000 -0.00004 0.00035 0.00031 3.12085 D12 0.02880 0.00001 0.00074 -0.00031 0.00042 0.02922 D13 -0.00276 0.00000 -0.00071 0.00036 -0.00036 -0.00311 D14 -3.09450 0.00001 0.00006 -0.00031 -0.00024 -3.09474 D15 -0.00008 0.00000 0.00010 0.00002 0.00012 0.00004 D16 -3.14155 0.00001 -0.00009 0.00034 0.00025 -3.14130 D17 3.14046 0.00001 0.00054 0.00010 0.00064 3.14110 D18 -0.00101 0.00002 0.00035 0.00042 0.00077 -0.00024 D19 -0.00270 0.00001 0.00003 0.00018 0.00022 -0.00248 D20 -3.14016 -0.00000 -0.00037 0.00010 -0.00027 -3.14043 D21 3.13877 0.00000 0.00022 -0.00013 0.00009 3.13886 D22 0.00131 -0.00001 -0.00018 -0.00022 -0.00040 0.00091 D23 0.00274 -0.00001 -0.00052 -0.00012 -0.00064 0.00210 D24 -3.14106 -0.00002 -0.00046 -0.00034 -0.00079 3.14133 D25 3.14024 -0.00000 -0.00012 -0.00003 -0.00015 3.14008 D26 -0.00357 -0.00001 -0.00006 -0.00025 -0.00031 -0.00388 D27 0.00001 0.00001 0.00085 -0.00016 0.00070 0.00071 D28 3.09330 0.00000 0.00010 0.00050 0.00060 3.09389 D29 -3.13940 0.00002 0.00079 0.00006 0.00085 -3.13855 D30 -0.04611 0.00001 0.00003 0.00072 0.00075 -0.04536 D31 -0.45475 0.00005 0.00108 0.00199 0.00307 -0.45168 D32 -2.85608 -0.00001 -0.00076 0.00069 -0.00007 -2.85616 D33 2.73756 0.00006 0.00186 0.00132 0.00318 2.74074 D34 0.33622 -0.00000 0.00003 0.00001 0.00004 0.33626 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004121 0.001800 NO RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-4.898145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020814 0.009925 -0.012183 2 6 0 0.009646 0.049725 1.485094 3 6 0 1.217012 0.024308 2.181586 4 6 0 1.245356 0.035647 3.567187 5 6 0 0.040490 0.073098 4.264683 6 6 0 -1.165788 0.101556 3.587457 7 6 0 -1.214496 0.091151 2.185395 8 7 0 -2.442054 0.063045 1.544142 9 1 0 -2.482598 0.404385 0.596512 10 1 0 -3.230577 0.351774 2.102126 11 1 0 -2.097806 0.130373 4.141314 12 1 0 0.040136 0.083645 5.348308 13 1 0 2.190168 0.015872 4.094019 14 1 0 2.141619 -0.004186 1.621494 15 9 0 -0.690882 1.040800 -0.560976 16 9 0 -0.540918 -1.119411 -0.508869 17 9 0 1.258916 0.087317 -0.530238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497848 0.000000 3 C 2.498744 1.394088 0.000000 4 C 3.783128 2.421217 1.385938 0.000000 5 C 4.277377 2.779858 2.392880 1.392697 0.000000 6 C 3.791283 2.409203 2.767702 2.412130 1.383673 7 C 2.522288 1.410908 2.432430 2.821933 2.428735 8 N 2.913878 2.452447 3.714378 4.206003 3.682997 9 H 2.606373 2.669577 4.042776 4.781059 4.464438 10 H 3.893418 3.312251 4.460336 4.720204 3.931182 11 H 4.664182 3.391660 3.852246 3.393424 2.142618 12 H 5.361033 3.863483 3.378859 2.151105 1.083677 13 H 4.644032 3.400340 2.145811 1.081948 2.157201 14 H 2.677109 2.137012 1.081394 2.142567 3.377449 15 F 1.367622 2.378944 3.492129 4.669164 4.975775 16 F 1.355595 2.376108 3.411299 4.597735 4.954483 17 F 1.344346 2.371424 2.712879 4.097773 4.947325 6 7 8 9 10 6 C 0.000000 7 C 1.402946 0.000000 8 N 2.409455 1.385241 0.000000 9 H 3.281988 2.056878 1.008047 0.000000 10 H 2.555811 2.034561 1.008206 1.681997 0.000000 11 H 1.084548 2.146483 2.620752 3.576138 2.343176 12 H 2.134285 3.402673 4.542398 5.389493 4.615968 13 H 3.395053 3.903877 5.287871 5.849636 5.784889 14 H 3.849043 3.404495 4.584818 4.754041 5.405387 15 F 4.279862 2.952721 2.907599 2.225994 3.743918 16 F 4.319850 3.029558 3.037659 2.704430 4.026902 17 F 4.778577 3.673206 4.242737 3.920334 5.211029 11 12 13 14 15 11 H 0.000000 12 H 2.455568 0.000000 13 H 4.289763 2.490074 0.000000 14 H 4.933591 4.279379 2.473083 0.000000 15 F 4.991978 6.030770 5.569552 3.725351 0.000000 16 F 5.060637 6.007619 5.471223 3.602524 2.166037 17 F 5.752636 6.003561 4.717636 2.327550 2.170665 16 17 16 F 0.000000 17 F 2.167037 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 -1.450473 -0.254567 0.006709 2 6 0 0.047245 -0.245745 -0.010890 3 6 0 0.740910 -1.454992 -0.016471 4 6 0 2.126470 -1.486353 -0.008600 5 6 0 2.826812 -0.282635 0.005159 6 6 0 2.152453 0.925581 0.007944 7 6 0 0.750488 0.977366 -0.000406 8 7 0 0.111312 2.204835 0.060152 9 1 0 -0.831141 2.259307 -0.293365 10 1 0 0.675013 3.001346 -0.193403 11 1 0 2.708507 1.856670 0.018949 12 1 0 3.910474 -0.284596 0.010404 13 1 0 2.651094 -2.432587 -0.013347 14 1 0 0.178641 -2.378648 -0.027636 15 9 0 -1.982723 0.493143 -1.007209 16 9 0 -1.962521 0.269640 1.147171 17 9 0 -1.969779 -1.488036 -0.120334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8975298 0.9349296 0.7044225 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 635.8599879970 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= 1.58D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164748/Gau-487035.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000094 0.000021 0.000026 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.853163618 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 -0.000022932 0.000162110 0.000010404 2 6 -0.000013973 0.000045990 -0.000032824 3 6 -0.000006851 -0.000015566 0.000006461 4 6 -0.000020757 -0.000014382 0.000006975 5 6 0.000018472 -0.000005410 -0.000015007 6 6 0.000003862 0.000005527 -0.000023142 7 6 -0.000002677 -0.000024530 0.000011606 8 7 -0.000012257 0.000047607 0.000028900 9 1 0.000010979 -0.000037968 0.000001074 10 1 0.000008988 -0.000000579 -0.000007548 11 1 -0.000003169 -0.000013236 0.000001295 12 1 -0.000005947 0.000005410 0.000005300 13 1 0.000008857 0.000010840 -0.000005855 14 1 0.000008341 -0.000006872 -0.000000013 15 9 0.000039826 -0.000061691 0.000034709 16 9 -0.000046380 -0.000103474 -0.000024381 17 9 0.000035619 0.000006222 0.000002046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162110 RMS 0.000034351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114159 RMS 0.000019291 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= -6.30D-07 DEPred=-4.90D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.69D-03 DXMaxT set to 5.06D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00405 0.01276 0.01822 0.02511 0.02793 Eigenvalues --- 0.02817 0.02837 0.02844 0.02869 0.02877 Eigenvalues --- 0.02940 0.02989 0.10287 0.12510 0.15642 Eigenvalues --- 0.15943 0.15996 0.16001 0.16041 0.16227 Eigenvalues --- 0.21859 0.22457 0.24401 0.24826 0.25047 Eigenvalues --- 0.25115 0.29695 0.33014 0.33251 0.33259 Eigenvalues --- 0.33466 0.35118 0.39376 0.42912 0.43864 Eigenvalues --- 0.44878 0.45648 0.47936 0.49874 0.51125 Eigenvalues --- 0.52512 0.56337 0.56714 0.57425 0.61212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.78450767D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79363 -0.83189 0.00542 0.03433 -0.00149 Iteration 1 RMS(Cart)= 0.00049011 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83052 -0.00002 -0.00029 0.00016 -0.00013 2.83039 R2 2.58443 -0.00008 -0.00019 -0.00008 -0.00027 2.58416 R3 2.56170 0.00011 0.00028 0.00011 0.00039 2.56209 R4 2.54045 0.00003 -0.00002 0.00008 0.00007 2.54051 R5 2.63444 0.00000 0.00017 -0.00011 0.00005 2.63450 R6 2.66623 0.00000 0.00025 -0.00016 0.00010 2.66633 R7 2.61904 -0.00001 0.00018 -0.00013 0.00004 2.61909 R8 2.04354 0.00001 -0.00001 0.00001 -0.00000 2.04354 R9 2.63182 -0.00002 0.00015 -0.00014 0.00001 2.63182 R10 2.04459 0.00000 -0.00003 0.00003 -0.00000 2.04459 R11 2.61476 -0.00000 0.00020 -0.00015 0.00005 2.61481 R12 2.04785 0.00001 -0.00006 0.00006 -0.00000 2.04785 R13 2.65118 -0.00002 0.00009 -0.00010 -0.00001 2.65117 R14 2.04950 0.00000 -0.00003 0.00003 -0.00000 2.04950 R15 2.61773 -0.00002 -0.00005 -0.00010 -0.00014 2.61758 R16 1.90493 -0.00001 -0.00008 -0.00001 -0.00008 1.90485 R17 1.90523 -0.00001 -0.00005 -0.00002 -0.00007 1.90516 A1 1.95758 0.00001 0.00014 -0.00002 0.00012 1.95771 A2 1.96633 -0.00003 -0.00010 -0.00004 -0.00014 1.96620 A3 1.97202 -0.00002 -0.00027 0.00021 -0.00006 1.97197 A4 1.83931 0.00001 0.00018 -0.00018 0.00001 1.83931 A5 1.85588 0.00001 0.00014 -0.00009 0.00005 1.85593 A6 1.86335 0.00002 -0.00007 0.00009 0.00002 1.86337 A7 2.08572 -0.00002 -0.00025 0.00015 -0.00009 2.08563 A8 2.09833 0.00003 0.00028 -0.00012 0.00016 2.09850 A9 2.09899 -0.00001 -0.00004 -0.00004 -0.00007 2.09892 A10 2.11419 0.00000 0.00005 0.00001 0.00006 2.11425 A11 2.07398 0.00000 0.00010 -0.00005 0.00005 2.07403 A12 2.09502 -0.00001 -0.00015 0.00004 -0.00011 2.09491 A13 2.07514 -0.00000 -0.00002 0.00001 -0.00001 2.07512 A14 2.09962 -0.00001 -0.00012 0.00003 -0.00009 2.09953 A15 2.10843 0.00001 0.00014 -0.00004 0.00010 2.10853 A16 2.10557 -0.00000 -0.00003 0.00001 -0.00002 2.10555 A17 2.09595 0.00001 0.00012 -0.00002 0.00009 2.09604 A18 2.08166 -0.00001 -0.00009 0.00002 -0.00007 2.08159 A19 2.11677 0.00001 0.00007 -0.00003 0.00004 2.11681 A20 2.09415 -0.00000 -0.00003 0.00001 -0.00002 2.09412 A21 2.07227 -0.00000 -0.00004 0.00002 -0.00002 2.07225 A22 2.05571 0.00000 -0.00003 0.00004 0.00001 2.05572 A23 2.13945 0.00001 0.00009 -0.00003 0.00007 2.13952 A24 2.08696 -0.00001 -0.00007 -0.00001 -0.00008 2.08688 A25 2.05324 -0.00000 0.00028 0.00004 0.00032 2.05356 A26 2.01647 0.00001 0.00025 0.00009 0.00035 2.01682 A27 1.97343 0.00001 0.00057 -0.00005 0.00052 1.97395 D1 -2.20737 -0.00001 -0.00044 -0.00028 -0.00071 -2.20809 D2 0.95172 0.00000 -0.00049 0.00020 -0.00029 0.95143 D3 2.00380 -0.00001 -0.00070 -0.00001 -0.00071 2.00309 D4 -1.12030 -0.00000 -0.00075 0.00047 -0.00029 -1.12058 D5 -0.10991 -0.00000 -0.00034 -0.00026 -0.00060 -0.11050 D6 3.04918 0.00000 -0.00039 0.00022 -0.00017 3.04901 D7 -3.12130 0.00000 -0.00028 0.00029 0.00001 -3.12129 D8 0.02082 0.00000 -0.00062 0.00052 -0.00010 0.02072 D9 0.00279 -0.00001 -0.00022 -0.00019 -0.00041 0.00238 D10 -3.13828 -0.00001 -0.00056 0.00004 -0.00052 -3.13879 D11 3.12085 -0.00000 0.00001 -0.00018 -0.00017 3.12068 D12 0.02922 -0.00000 0.00024 -0.00033 -0.00009 0.02913 D13 -0.00311 0.00001 -0.00004 0.00030 0.00026 -0.00285 D14 -3.09474 0.00001 0.00019 0.00014 0.00033 -3.09441 D15 0.00004 0.00000 0.00013 0.00008 0.00020 0.00025 D16 -3.14130 0.00001 0.00028 0.00011 0.00039 -3.14091 D17 3.14110 0.00000 0.00047 -0.00016 0.00032 3.14141 D18 -0.00024 0.00001 0.00063 -0.00013 0.00050 0.00026 D19 -0.00248 0.00000 0.00023 -0.00009 0.00014 -0.00234 D20 -3.14043 0.00000 -0.00016 0.00014 -0.00002 -3.14045 D21 3.13886 -0.00000 0.00008 -0.00012 -0.00004 3.13882 D22 0.00091 -0.00000 -0.00031 0.00011 -0.00021 0.00071 D23 0.00210 -0.00000 -0.00051 0.00022 -0.00029 0.00182 D24 3.14133 -0.00001 -0.00072 0.00012 -0.00061 3.14072 D25 3.14008 -0.00000 -0.00012 -0.00001 -0.00012 3.13996 D26 -0.00388 -0.00001 -0.00033 -0.00011 -0.00044 -0.00432 D27 0.00071 -0.00000 0.00040 -0.00032 0.00009 0.00079 D28 3.09389 -0.00000 0.00018 -0.00017 0.00002 3.09391 D29 -3.13855 0.00000 0.00062 -0.00022 0.00040 -3.13815 D30 -0.04536 0.00000 0.00040 -0.00007 0.00033 -0.04503 D31 -0.45168 0.00003 0.00186 0.00057 0.00242 -0.44926 D32 -2.85616 0.00001 0.00019 0.00049 0.00067 -2.85548 D33 2.74074 0.00003 0.00209 0.00040 0.00250 2.74324 D34 0.33626 0.00001 0.00042 0.00032 0.00075 0.33701 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003052 0.001800 NO RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-1.384450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020853 0.010264 -0.012167 2 6 0 0.009563 0.050074 1.485040 3 6 0 1.216946 0.024191 2.181544 4 6 0 1.245378 0.035503 3.567168 5 6 0 0.040550 0.073156 4.264725 6 6 0 -1.165767 0.101668 3.587518 7 6 0 -1.214568 0.091464 2.185465 8 7 0 -2.442151 0.063426 1.544421 9 1 0 -2.482711 0.402770 0.596123 10 1 0 -3.230692 0.352636 2.102065 11 1 0 -2.097768 0.130075 4.141423 12 1 0 0.040149 0.083668 5.348349 13 1 0 2.190271 0.015724 4.093853 14 1 0 2.141566 -0.004753 1.621499 15 9 0 -0.691028 1.040735 -0.561120 16 9 0 -0.540593 -1.119492 -0.508782 17 9 0 1.259040 0.087919 -0.530071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497779 0.000000 3 C 2.498640 1.394116 0.000000 4 C 3.783085 2.421303 1.385961 0.000000 5 C 4.277399 2.779953 2.392894 1.392700 0.000000 6 C 3.791326 2.409248 2.767685 2.412138 1.383699 7 C 2.522388 1.410959 2.432447 2.821980 2.428781 8 N 2.914135 2.452470 3.714358 4.205967 3.682927 9 H 2.606130 2.669457 4.042814 4.781280 4.464766 10 H 3.893551 3.312328 4.460456 4.720413 3.931441 11 H 4.664249 3.391698 3.852228 3.393426 2.142626 12 H 5.361053 3.863576 3.378911 2.151164 1.083676 13 H 4.643899 3.400378 2.145777 1.081948 2.157266 14 H 2.677034 2.137069 1.081394 2.142523 3.377423 15 F 1.367477 2.378867 3.492267 4.669359 4.975961 16 F 1.355801 2.376107 3.410984 4.597508 4.954443 17 F 1.344382 2.371349 2.712691 4.097597 4.947221 6 7 8 9 10 6 C 0.000000 7 C 1.402939 0.000000 8 N 2.409329 1.385165 0.000000 9 H 3.282293 2.056965 1.008002 0.000000 10 H 2.556066 2.034680 1.008169 1.682216 0.000000 11 H 1.084548 2.146463 2.620584 3.576548 2.343508 12 H 2.134264 3.402678 4.542256 5.389833 4.616179 13 H 3.395107 3.903923 5.287837 5.849845 5.785116 14 H 3.849027 3.404549 4.584872 4.754094 5.405537 15 F 4.280002 2.952785 2.907726 2.226284 3.743785 16 F 4.319925 3.029789 3.038234 2.703687 4.027445 17 F 4.778537 3.673266 4.242987 3.920223 5.211133 11 12 13 14 15 11 H 0.000000 12 H 2.455507 0.000000 13 H 4.289828 2.490262 0.000000 14 H 4.933574 4.279391 2.472919 0.000000 15 F 4.992207 6.030955 5.569677 3.725648 0.000000 16 F 5.060694 6.007566 5.470885 3.602043 2.166090 17 F 5.752634 6.003461 4.717316 2.327379 2.170619 16 17 16 F 0.000000 17 F 2.167250 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 -1.450502 -0.254510 0.006550 2 6 0 0.047146 -0.245639 -0.011125 3 6 0 0.740757 -1.454951 -0.016335 4 6 0 2.126338 -1.486470 -0.008506 5 6 0 2.826803 -0.282818 0.005083 6 6 0 2.152524 0.925470 0.007911 7 6 0 0.750573 0.977425 -0.000569 8 7 0 0.111671 2.204950 0.060019 9 1 0 -0.831492 2.259437 -0.291467 10 1 0 0.675067 3.001481 -0.194004 11 1 0 2.708667 1.856501 0.019351 12 1 0 3.910465 -0.284787 0.010315 13 1 0 2.650767 -2.432811 -0.013327 14 1 0 0.178481 -2.378609 -0.027075 15 9 0 -1.982926 0.493451 -1.006896 16 9 0 -1.962408 0.269361 1.147474 17 9 0 -1.969720 -1.488024 -0.120799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8974214 0.9349268 0.7044103 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 635.8536056201 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= 1.58D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164748/Gau-487035.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000039 -0.000012 0.000022 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.853163803 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 -0.000013119 0.000062782 -0.000007847 2 6 -0.000001744 0.000022293 0.000034056 3 6 -0.000016859 -0.000015358 0.000028380 4 6 -0.000023339 0.000003042 -0.000018080 5 6 -0.000005435 -0.000007384 -0.000035018 6 6 0.000024674 0.000004957 0.000002394 7 6 0.000018456 -0.000029787 -0.000018616 8 7 0.000012673 0.000008371 0.000024730 9 1 -0.000003079 -0.000008782 -0.000004173 10 1 -0.000003554 0.000008718 -0.000008952 11 1 -0.000002709 0.000000781 0.000000799 12 1 0.000001746 0.000002613 0.000005655 13 1 0.000003266 -0.000000134 0.000002511 14 1 0.000003012 0.000007924 -0.000006337 15 9 0.000010911 -0.000031621 0.000010963 16 9 -0.000001885 -0.000018828 -0.000006826 17 9 -0.000003015 -0.000009588 -0.000003641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062782 RMS 0.000016930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034033 RMS 0.000009345 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= -1.85D-07 DEPred=-1.38D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.22D-03 DXMaxT set to 5.06D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00399 0.00911 0.01767 0.02574 0.02790 Eigenvalues --- 0.02828 0.02838 0.02869 0.02872 0.02879 Eigenvalues --- 0.02933 0.03138 0.10234 0.12518 0.15818 Eigenvalues --- 0.15989 0.16000 0.16007 0.16035 0.16430 Eigenvalues --- 0.21922 0.22516 0.24682 0.24841 0.25054 Eigenvalues --- 0.25127 0.29676 0.33094 0.33252 0.33260 Eigenvalues --- 0.33562 0.34882 0.39731 0.41736 0.43537 Eigenvalues --- 0.44762 0.45501 0.48111 0.50393 0.51439 Eigenvalues --- 0.52766 0.56165 0.56606 0.57389 0.61055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-5.77127087D-08. 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: 1.61489 -0.74993 0.13504 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00029328 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83039 0.00001 -0.00002 0.00001 -0.00001 2.83038 R2 2.58416 -0.00003 -0.00015 0.00001 -0.00014 2.58402 R3 2.56209 0.00002 0.00019 -0.00006 0.00013 2.56223 R4 2.54051 -0.00000 0.00005 -0.00005 -0.00000 2.54051 R5 2.63450 -0.00002 0.00001 -0.00003 -0.00002 2.63448 R6 2.66633 -0.00003 0.00001 -0.00004 -0.00003 2.66630 R7 2.61909 -0.00003 -0.00000 -0.00004 -0.00004 2.61905 R8 2.04354 0.00001 0.00000 0.00001 0.00001 2.04355 R9 2.63182 -0.00002 -0.00002 -0.00001 -0.00004 2.63179 R10 2.04459 0.00000 0.00001 0.00000 0.00001 2.04459 R11 2.61481 -0.00003 -0.00000 -0.00003 -0.00004 2.61477 R12 2.04785 0.00001 0.00001 0.00000 0.00001 2.04786 R13 2.65117 -0.00001 -0.00003 0.00001 -0.00002 2.65115 R14 2.04950 0.00000 0.00000 -0.00000 0.00000 2.04950 R15 2.61758 -0.00001 -0.00006 -0.00001 -0.00007 2.61752 R16 1.90485 0.00000 -0.00003 0.00001 -0.00002 1.90483 R17 1.90516 0.00000 -0.00003 0.00001 -0.00002 1.90515 A1 1.95771 0.00001 0.00006 0.00006 0.00013 1.95783 A2 1.96620 -0.00001 -0.00007 -0.00002 -0.00009 1.96610 A3 1.97197 0.00001 0.00001 -0.00001 -0.00000 1.97196 A4 1.83931 -0.00000 -0.00002 0.00003 0.00001 1.83933 A5 1.85593 0.00000 0.00000 0.00007 0.00008 1.85600 A6 1.86337 -0.00001 0.00002 -0.00014 -0.00012 1.86325 A7 2.08563 0.00001 -0.00003 0.00002 -0.00001 2.08562 A8 2.09850 -0.00001 0.00007 -0.00006 0.00001 2.09850 A9 2.09892 0.00000 -0.00005 0.00004 -0.00001 2.09891 A10 2.11425 -0.00000 0.00003 -0.00002 0.00001 2.11426 A11 2.07403 -0.00000 0.00001 -0.00003 -0.00001 2.07401 A12 2.09491 0.00000 -0.00004 0.00005 0.00000 2.09491 A13 2.07512 -0.00000 -0.00000 -0.00000 -0.00001 2.07512 A14 2.09953 0.00000 -0.00004 0.00003 -0.00001 2.09952 A15 2.10853 -0.00000 0.00004 -0.00003 0.00002 2.10855 A16 2.10555 0.00000 -0.00001 0.00002 0.00001 2.10555 A17 2.09604 -0.00000 0.00004 -0.00004 0.00001 2.09605 A18 2.08159 -0.00000 -0.00003 0.00002 -0.00001 2.08158 A19 2.11681 -0.00000 0.00002 -0.00001 0.00000 2.11681 A20 2.09412 0.00000 -0.00001 0.00001 0.00001 2.09413 A21 2.07225 0.00000 -0.00001 -0.00000 -0.00001 2.07224 A22 2.05572 -0.00000 0.00002 -0.00002 -0.00001 2.05571 A23 2.13952 0.00000 0.00002 0.00003 0.00006 2.13958 A24 2.08688 -0.00000 -0.00004 -0.00000 -0.00005 2.08683 A25 2.05356 0.00000 0.00011 0.00001 0.00012 2.05368 A26 2.01682 0.00001 0.00014 0.00002 0.00016 2.01698 A27 1.97395 -0.00001 0.00019 -0.00009 0.00010 1.97404 D1 -2.20809 -0.00001 -0.00056 -0.00003 -0.00059 -2.20868 D2 0.95143 -0.00001 -0.00021 -0.00011 -0.00032 0.95110 D3 2.00309 -0.00001 -0.00053 -0.00010 -0.00063 2.00246 D4 -1.12058 -0.00000 -0.00018 -0.00018 -0.00036 -1.12095 D5 -0.11050 0.00001 -0.00051 0.00010 -0.00040 -0.11091 D6 3.04901 0.00001 -0.00016 0.00002 -0.00014 3.04888 D7 -3.12129 0.00000 0.00011 -0.00002 0.00008 -3.12121 D8 0.02072 0.00000 0.00011 0.00009 0.00020 0.02092 D9 0.00238 -0.00000 -0.00024 0.00006 -0.00018 0.00219 D10 -3.13879 0.00000 -0.00024 0.00017 -0.00007 -3.13886 D11 3.12068 0.00000 -0.00015 0.00011 -0.00004 3.12065 D12 0.02913 -0.00000 -0.00011 -0.00008 -0.00020 0.02893 D13 -0.00285 0.00000 0.00021 0.00003 0.00023 -0.00262 D14 -3.09441 -0.00000 0.00024 -0.00016 0.00008 -3.09433 D15 0.00025 -0.00000 0.00011 -0.00006 0.00005 0.00029 D16 -3.14091 0.00000 0.00021 -0.00009 0.00011 -3.14080 D17 3.14141 -0.00000 0.00011 -0.00018 -0.00007 3.14134 D18 0.00026 -0.00000 0.00020 -0.00021 -0.00000 0.00025 D19 -0.00234 -0.00000 0.00006 -0.00002 0.00003 -0.00230 D20 -3.14045 0.00000 0.00002 0.00004 0.00007 -3.14038 D21 3.13882 -0.00000 -0.00004 0.00000 -0.00003 3.13878 D22 0.00071 0.00000 -0.00007 0.00007 -0.00000 0.00070 D23 0.00182 0.00000 -0.00009 0.00011 0.00002 0.00184 D24 3.14072 0.00000 -0.00026 0.00015 -0.00011 3.14061 D25 3.13996 0.00000 -0.00006 0.00005 -0.00001 3.13995 D26 -0.00432 -0.00000 -0.00023 0.00009 -0.00014 -0.00446 D27 0.00079 -0.00000 -0.00004 -0.00012 -0.00016 0.00064 D28 3.09391 0.00000 -0.00007 0.00007 0.00000 3.09391 D29 -3.13815 -0.00000 0.00013 -0.00015 -0.00002 -3.13817 D30 -0.04503 0.00000 0.00010 0.00003 0.00013 -0.04490 D31 -0.44926 0.00001 0.00107 0.00017 0.00124 -0.44801 D32 -2.85548 0.00001 0.00042 0.00030 0.00072 -2.85476 D33 2.74324 0.00001 0.00110 -0.00002 0.00108 2.74432 D34 0.33701 0.00000 0.00045 0.00010 0.00056 0.33757 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-2.836651D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4978 -DE/DX = 0.0 ! ! R2 R(1,15) 1.3675 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3558 -DE/DX = 0.0 ! ! R4 R(1,17) 1.3444 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3941 -DE/DX = 0.0 ! ! R6 R(2,7) 1.411 -DE/DX = 0.0 ! ! R7 R(3,4) 1.386 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0814 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3927 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3837 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0837 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4029 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0845 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3852 -DE/DX = 0.0 ! ! R16 R(8,9) 1.008 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0082 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.1683 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.6547 -DE/DX = 0.0 ! ! A3 A(2,1,17) 112.9854 -DE/DX = 0.0 ! ! A4 A(15,1,16) 105.385 -DE/DX = 0.0 ! ! A5 A(15,1,17) 106.3368 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.7634 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4978 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.235 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.2592 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1377 -DE/DX = 0.0 ! ! A11 A(2,3,14) 118.8329 -DE/DX = 0.0 ! ! A12 A(4,3,14) 120.0294 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.8958 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.2943 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.81 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.6389 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.0943 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.2665 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.2843 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9844 -DE/DX = 0.0 ! ! A21 A(7,6,11) 118.7311 -DE/DX = 0.0 ! ! A22 A(2,7,6) 117.7839 -DE/DX = 0.0 ! ! A23 A(2,7,8) 122.5854 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5692 -DE/DX = 0.0 ! ! A25 A(7,8,9) 117.6602 -DE/DX = 0.0 ! ! A26 A(7,8,10) 115.5553 -DE/DX = 0.0 ! ! A27 A(9,8,10) 113.0988 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -126.514 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 54.5128 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 114.7685 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -64.2048 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -6.3313 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 174.6955 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.8368 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) 1.1874 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.1362 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) -179.8397 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.8019 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 1.669 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.1635 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -177.2964 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0142 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -179.9609 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 179.9898 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 0.0147 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1339 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -179.9345 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 179.8411 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0404 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.104 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.9503 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.9063 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -0.2475 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0454 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 177.268 -DE/DX = 0.0 ! ! D29 D(11,6,7,2) -179.8027 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -2.5802 -DE/DX = 0.0 ! ! D31 D(2,7,8,9) -25.7405 -DE/DX = 0.0 ! ! D32 D(2,7,8,10) -163.6072 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 157.176 -DE/DX = 0.0 ! ! D34 D(6,7,8,10) 19.3093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020853 0.010264 -0.012167 2 6 0 0.009563 0.050074 1.485040 3 6 0 1.216946 0.024191 2.181544 4 6 0 1.245378 0.035503 3.567168 5 6 0 0.040550 0.073156 4.264725 6 6 0 -1.165767 0.101668 3.587518 7 6 0 -1.214568 0.091464 2.185465 8 7 0 -2.442151 0.063426 1.544421 9 1 0 -2.482711 0.402770 0.596123 10 1 0 -3.230692 0.352636 2.102065 11 1 0 -2.097768 0.130075 4.141423 12 1 0 0.040149 0.083668 5.348349 13 1 0 2.190271 0.015724 4.093853 14 1 0 2.141566 -0.004753 1.621499 15 9 0 -0.691028 1.040735 -0.561120 16 9 0 -0.540593 -1.119492 -0.508782 17 9 0 1.259040 0.087919 -0.530071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497779 0.000000 3 C 2.498640 1.394116 0.000000 4 C 3.783085 2.421303 1.385961 0.000000 5 C 4.277399 2.779953 2.392894 1.392700 0.000000 6 C 3.791326 2.409248 2.767685 2.412138 1.383699 7 C 2.522388 1.410959 2.432447 2.821980 2.428781 8 N 2.914135 2.452470 3.714358 4.205967 3.682927 9 H 2.606130 2.669457 4.042814 4.781280 4.464766 10 H 3.893551 3.312328 4.460456 4.720413 3.931441 11 H 4.664249 3.391698 3.852228 3.393426 2.142626 12 H 5.361053 3.863576 3.378911 2.151164 1.083676 13 H 4.643899 3.400378 2.145777 1.081948 2.157266 14 H 2.677034 2.137069 1.081394 2.142523 3.377423 15 F 1.367477 2.378867 3.492267 4.669359 4.975961 16 F 1.355801 2.376107 3.410984 4.597508 4.954443 17 F 1.344382 2.371349 2.712691 4.097597 4.947221 6 7 8 9 10 6 C 0.000000 7 C 1.402939 0.000000 8 N 2.409329 1.385165 0.000000 9 H 3.282293 2.056965 1.008002 0.000000 10 H 2.556066 2.034680 1.008169 1.682216 0.000000 11 H 1.084548 2.146463 2.620584 3.576548 2.343508 12 H 2.134264 3.402678 4.542256 5.389833 4.616179 13 H 3.395107 3.903923 5.287837 5.849845 5.785116 14 H 3.849027 3.404549 4.584872 4.754094 5.405537 15 F 4.280002 2.952785 2.907726 2.226284 3.743785 16 F 4.319925 3.029789 3.038234 2.703687 4.027445 17 F 4.778537 3.673266 4.242987 3.920223 5.211133 11 12 13 14 15 11 H 0.000000 12 H 2.455507 0.000000 13 H 4.289828 2.490262 0.000000 14 H 4.933574 4.279391 2.472919 0.000000 15 F 4.992207 6.030955 5.569677 3.725648 0.000000 16 F 5.060694 6.007566 5.470885 3.602043 2.166090 17 F 5.752634 6.003461 4.717316 2.327379 2.170619 16 17 16 F 0.000000 17 F 2.167250 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 -1.450502 -0.254510 0.006550 2 6 0 0.047146 -0.245639 -0.011125 3 6 0 0.740757 -1.454951 -0.016335 4 6 0 2.126338 -1.486470 -0.008506 5 6 0 2.826803 -0.282818 0.005083 6 6 0 2.152524 0.925470 0.007911 7 6 0 0.750573 0.977425 -0.000569 8 7 0 0.111671 2.204950 0.060019 9 1 0 -0.831492 2.259437 -0.291467 10 1 0 0.675067 3.001481 -0.194004 11 1 0 2.708667 1.856501 0.019351 12 1 0 3.910465 -0.284787 0.010315 13 1 0 2.650767 -2.432811 -0.013327 14 1 0 0.178481 -2.378609 -0.027075 15 9 0 -1.982926 0.493451 -1.006896 16 9 0 -1.962408 0.269361 1.147474 17 9 0 -1.969720 -1.488024 -0.120799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8974214 0.9349268 0.7044103 ********************************************************************** 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 -- -24.71793 -24.71446 -24.71078 -14.33776 -10.43143 Alpha occ. eigenvalues -- -10.24084 -10.20162 -10.19292 -10.19047 -10.18487 Alpha occ. eigenvalues -- -10.17831 -1.31906 -1.23394 -1.22685 -0.94603 Alpha occ. eigenvalues -- -0.86491 -0.79574 -0.75265 -0.70933 -0.64445 Alpha occ. eigenvalues -- -0.63376 -0.59844 -0.59583 -0.57821 -0.53538 Alpha occ. eigenvalues -- -0.52652 -0.48411 -0.48083 -0.47733 -0.45354 Alpha occ. eigenvalues -- -0.45021 -0.44107 -0.43345 -0.41827 -0.41600 Alpha occ. eigenvalues -- -0.40291 -0.37853 -0.36553 -0.33444 -0.27719 Alpha occ. eigenvalues -- -0.22963 Alpha virt. eigenvalues -- -0.03796 -0.01828 -0.00531 0.00902 0.01907 Alpha virt. eigenvalues -- 0.03897 0.04015 0.04848 0.05466 0.06956 Alpha virt. eigenvalues -- 0.07046 0.07613 0.08152 0.10224 0.10406 Alpha virt. eigenvalues -- 0.10746 0.11825 0.12193 0.12418 0.12842 Alpha virt. eigenvalues -- 0.13407 0.15064 0.15157 0.15899 0.16442 Alpha virt. eigenvalues -- 0.16936 0.17194 0.18486 0.18948 0.19355 Alpha virt. eigenvalues -- 0.19615 0.20201 0.20998 0.21509 0.21587 Alpha virt. eigenvalues -- 0.22129 0.22529 0.22922 0.24320 0.24409 Alpha virt. eigenvalues -- 0.24825 0.25279 0.25845 0.27160 0.27825 Alpha virt. eigenvalues -- 0.28632 0.28811 0.30761 0.32519 0.33196 Alpha virt. eigenvalues -- 0.33955 0.35736 0.36158 0.36380 0.37803 Alpha virt. eigenvalues -- 0.38194 0.38867 0.41663 0.43337 0.44079 Alpha virt. eigenvalues -- 0.45358 0.47430 0.47529 0.49198 0.50321 Alpha virt. eigenvalues -- 0.50722 0.51997 0.52216 0.52619 0.54097 Alpha virt. eigenvalues -- 0.56063 0.57039 0.57670 0.59847 0.60564 Alpha virt. eigenvalues -- 0.61241 0.62457 0.63034 0.63663 0.64744 Alpha virt. eigenvalues -- 0.65667 0.66384 0.69055 0.69212 0.69826 Alpha virt. eigenvalues -- 0.71944 0.72118 0.72775 0.75992 0.76418 Alpha virt. eigenvalues -- 0.77861 0.78550 0.79057 0.79845 0.81384 Alpha virt. eigenvalues -- 0.82892 0.83149 0.83453 0.84496 0.84984 Alpha virt. eigenvalues -- 0.86427 0.87859 0.90286 0.94347 0.98287 Alpha virt. eigenvalues -- 1.00729 1.03388 1.04573 1.05015 1.09315 Alpha virt. eigenvalues -- 1.14681 1.16250 1.17076 1.19092 1.20516 Alpha virt. eigenvalues -- 1.21671 1.23255 1.27118 1.27624 1.28733 Alpha virt. eigenvalues -- 1.29299 1.30666 1.32014 1.33356 1.33424 Alpha virt. eigenvalues -- 1.34888 1.36260 1.37441 1.38438 1.40800 Alpha virt. eigenvalues -- 1.42170 1.43767 1.45212 1.45506 1.47591 Alpha virt. eigenvalues -- 1.48749 1.49315 1.50927 1.54578 1.56251 Alpha virt. eigenvalues -- 1.57749 1.58481 1.60936 1.62368 1.64746 Alpha virt. eigenvalues -- 1.65774 1.68867 1.71133 1.75498 1.80509 Alpha virt. eigenvalues -- 1.83972 1.86462 1.90254 1.92041 1.94480 Alpha virt. eigenvalues -- 1.96022 1.96699 1.98231 2.00384 2.05939 Alpha virt. eigenvalues -- 2.07641 2.09176 2.09781 2.14103 2.14907 Alpha virt. eigenvalues -- 2.16997 2.18507 2.21492 2.24584 2.26679 Alpha virt. eigenvalues -- 2.33271 2.35185 2.37743 2.45605 2.54231 Alpha virt. eigenvalues -- 2.56506 2.59755 2.61502 2.61995 2.64510 Alpha virt. eigenvalues -- 2.65067 2.65747 2.67321 2.69221 2.70903 Alpha virt. eigenvalues -- 2.74568 2.75169 2.78204 2.82233 2.83232 Alpha virt. eigenvalues -- 2.83967 2.84772 2.87181 2.90722 2.93801 Alpha virt. eigenvalues -- 3.01787 3.08315 3.09454 3.11022 3.14181 Alpha virt. eigenvalues -- 3.14424 3.19389 3.20391 3.22593 3.24614 Alpha virt. eigenvalues -- 3.28054 3.28576 3.29223 3.34526 3.37322 Alpha virt. eigenvalues -- 3.37767 3.41429 3.42763 3.44506 3.47217 Alpha virt. eigenvalues -- 3.47768 3.48834 3.51563 3.53283 3.56012 Alpha virt. eigenvalues -- 3.58543 3.58899 3.61679 3.63062 3.63453 Alpha virt. eigenvalues -- 3.64176 3.65800 3.71191 3.73772 3.77063 Alpha virt. eigenvalues -- 3.79025 3.81724 3.86612 3.90185 3.92404 Alpha virt. eigenvalues -- 3.93733 3.95353 3.96926 4.01372 4.07308 Alpha virt. eigenvalues -- 4.10753 4.19894 4.20394 4.26283 4.36528 Alpha virt. eigenvalues -- 4.56769 4.62176 4.76747 4.85340 4.90431 Alpha virt. eigenvalues -- 4.98879 5.04261 5.06619 5.12286 5.28744 Alpha virt. eigenvalues -- 5.39128 5.42170 6.32908 6.36414 6.39050 Alpha virt. eigenvalues -- 6.40993 6.42612 6.46526 6.51141 6.69779 Alpha virt. eigenvalues -- 6.80015 9.00700 9.03075 9.04033 9.13539 Alpha virt. eigenvalues -- 9.14385 9.16569 9.16859 9.24251 9.29624 Alpha virt. eigenvalues -- 9.43774 9.59555 9.59744 9.67230 9.77509 Alpha virt. eigenvalues -- 9.83398 23.64576 23.87063 24.00069 24.05287 Alpha virt. eigenvalues -- 24.10335 24.14657 24.16970 35.72689 66.82055 Alpha virt. eigenvalues -- 66.85267 66.90049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223286 -1.008409 1.962126 0.055951 0.029239 -0.421688 2 C -1.008409 15.266844 -5.288329 0.471294 -1.647258 -0.103516 3 C 1.962126 -5.288329 18.107095 -1.926954 0.965738 -3.025300 4 C 0.055951 0.471294 -1.926954 6.919509 0.033974 0.712942 5 C 0.029239 -1.647258 0.965738 0.033974 5.903014 0.016912 6 C -0.421688 -0.103516 -3.025300 0.712942 0.016912 9.965408 7 C -1.357903 -2.707760 -4.119347 -0.608378 0.521973 -1.519218 8 N 0.029445 0.112178 0.045326 -0.000229 0.028149 -0.168649 9 H 0.002278 -0.174023 -0.030115 0.001292 0.002624 0.089583 10 H -0.001626 0.021013 -0.017299 0.002232 0.002921 0.022309 11 H 0.000137 0.014543 -0.025310 0.038526 -0.031608 0.489551 12 H 0.000407 -0.000995 0.012133 -0.062755 0.418453 -0.060528 13 H 0.000919 0.027528 -0.062234 0.436926 -0.083873 0.035651 14 H -0.009974 -0.055109 0.410769 -0.047562 0.025757 -0.003949 15 F 0.137741 -0.005753 -0.032609 0.007881 -0.003658 0.071519 16 F 0.181668 0.216802 -0.065920 0.003625 -0.008027 -0.003454 17 F 0.114876 0.139408 -0.445457 0.063279 -0.002461 0.024084 7 8 9 10 11 12 1 C -1.357903 0.029445 0.002278 -0.001626 0.000137 0.000407 2 C -2.707760 0.112178 -0.174023 0.021013 0.014543 -0.000995 3 C -4.119347 0.045326 -0.030115 -0.017299 -0.025310 0.012133 4 C -0.608378 -0.000229 0.001292 0.002232 0.038526 -0.062755 5 C 0.521973 0.028149 0.002624 0.002921 -0.031608 0.418453 6 C -1.519218 -0.168649 0.089583 0.022309 0.489551 -0.060528 7 C 16.101863 -0.005758 0.102395 -0.051561 -0.147678 0.029803 8 N -0.005758 6.743141 0.348836 0.355347 -0.009490 -0.000869 9 H 0.102395 0.348836 0.439832 -0.031081 -0.000097 0.000030 10 H -0.051561 0.355347 -0.031081 0.464562 0.007768 -0.000057 11 H -0.147678 -0.009490 -0.000097 0.007768 0.596069 -0.006669 12 H 0.029803 -0.000869 0.000030 -0.000057 -0.006669 0.588773 13 H -0.014336 0.000369 -0.000005 -0.000007 -0.000413 -0.005229 14 H 0.012380 -0.000254 -0.000038 0.000032 0.000083 -0.000407 15 F -0.020195 -0.026210 0.022703 -0.000072 0.000006 -0.000004 16 F -0.155045 0.023777 -0.002916 0.001355 0.000033 -0.000001 17 F 0.248746 -0.001367 0.000380 -0.000009 0.000023 -0.000002 13 14 15 16 17 1 C 0.000919 -0.009974 0.137741 0.181668 0.114876 2 C 0.027528 -0.055109 -0.005753 0.216802 0.139408 3 C -0.062234 0.410769 -0.032609 -0.065920 -0.445457 4 C 0.436926 -0.047562 0.007881 0.003625 0.063279 5 C -0.083873 0.025757 -0.003658 -0.008027 -0.002461 6 C 0.035651 -0.003949 0.071519 -0.003454 0.024084 7 C -0.014336 0.012380 -0.020195 -0.155045 0.248746 8 N 0.000369 -0.000254 -0.026210 0.023777 -0.001367 9 H -0.000005 -0.000038 0.022703 -0.002916 0.000380 10 H -0.000007 0.000032 -0.000072 0.001355 -0.000009 11 H -0.000413 0.000083 0.000006 0.000033 0.000023 12 H -0.005229 -0.000407 -0.000004 -0.000001 -0.000002 13 H 0.584205 -0.005264 0.000023 0.000022 -0.000029 14 H -0.005264 0.557841 0.000462 0.000407 0.009233 15 F 0.000023 0.000462 9.152848 -0.002748 0.007487 16 F 0.000022 0.000407 -0.002748 9.095181 0.000568 17 F -0.000029 0.009233 0.007487 0.000568 9.192719 Mulliken charges: 1 1 C 1.061527 2 C 0.721541 3 C -0.464314 4 C -0.101553 5 C -0.171870 6 C -0.121656 7 C -0.309982 8 N -0.473743 9 H 0.228321 10 H 0.224172 11 H 0.074526 12 H 0.087916 13 H 0.085748 14 H 0.105592 15 F -0.309420 16 F -0.285326 17 F -0.351477 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.061527 2 C 0.721541 3 C -0.358722 4 C -0.015805 5 C -0.083954 6 C -0.047130 7 C -0.309982 8 N -0.021250 15 F -0.309420 16 F -0.285326 17 F -0.351477 Electronic spatial extent (au): = 1575.5419 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3997 Y= 1.3516 Z= -0.7883 Tot= 2.8648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9321 YY= -53.2547 ZZ= -67.3010 XY= 0.1175 XZ= 0.3152 YZ= -2.4165 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4362 YY= 7.2413 ZZ= -6.8051 XY= 0.1175 XZ= 0.3152 YZ= -2.4165 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.2933 YYY= 16.7363 ZZZ= -0.5581 XYY= -4.6148 XXY= 4.1047 XXZ= 0.1076 XZZ= -18.3110 YZZ= -1.2009 YYZ= -6.7063 XYZ= 0.5677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.8772 YYYY= -514.1437 ZZZZ= -140.5486 XXXY= 4.6824 XXXZ= 0.9198 YYYX= 15.4748 YYYZ= -20.3491 ZZZX= 0.7048 ZZZY= -1.9907 XXYY= -277.7286 XXZZ= -241.8893 YYZZ= -135.9328 XXYZ= -1.0357 YYXZ= 0.3160 ZZXY= 7.2302 N-N= 6.358536056201D+02 E-N=-2.742224628427D+03 KE= 6.227011404254D+02 B after Tr= -0.027334 -0.006167 0.001943 Rot= 0.999867 -0.000063 -0.002292 -0.016145 Ang= -1.87 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 N,7,B7,2,A6,3,D5,0 H,8,B8,7,A7,2,D6,0 H,8,B9,7,A8,2,D7,0 H,6,B10,7,A9,2,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=1.49777862 B2=1.39411642 B3=1.38596135 B4=1.3927001 B5=1.38369851 B6=1.41095886 B7=1.38516533 B8=1.00800237 B9=1.00816928 B10=1.08454802 B11=1.08367577 B12=1.08194814 B13=1.0813937 B14=1.3674773 B15=1.35580067 B16=1.34438183 A1=119.49780273 A2=121.1376617 A3=118.89577269 A4=120.6388798 A5=120.25921696 A6=122.58538032 A7=117.6602153 A8=115.55527857 A9=118.73110999 A10=119.26647588 A11=120.29426695 A12=120.02940225 A13=112.16828601 A14=112.65470951 A15=112.98536496 D1=-178.83675198 D2=0.01416316 D3=-0.13391354 D4=0.13624051 D5=-177.29639163 D6=-25.74045434 D7=-163.60717626 D8=-179.80267373 D9=179.90628032 D10=-179.96094203 D11=179.98977511 D12=-126.5139905 D13=114.76846746 D14=-6.33128597 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 ortho-trifluoromethylaniline\\0,1\C,0.0208531125,0.0102636019,-0.0121 666755\C,0.009563042,0.0500742574,1.4850402048\C,1.2169455578,0.024190 6169,2.1815443985\C,1.2453779977,0.0355032263,3.5671678997\C,0.0405500 323,0.0731561692,4.2647246304\C,-1.1657665317,0.1016683193,3.587517888 2\C,-1.2145682079,0.091463527,2.1854647282\N,-2.4421511812,0.063426093 3,1.5444210955\H,-2.4827114428,0.4027704772,0.596123128\H,-3.230691893 6,0.3526356336,2.1020649598\H,-2.0977679382,0.130074578,4.1414230019\H ,0.0401487978,0.08366808,5.3483493419\H,2.1902713709,0.0157236784,4.09 38528771\H,2.1415661438,-0.0047533407,1.6214985393\F,-0.6910275448,1.0 407346292,-0.5611198186\F,-0.5405927948,-1.1194915352,-0.5087824981\F, 1.2590402841,0.0879186566,-0.5300708423\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-624.8531638\RMSD=6.889e-09\RMSF=1.693e-05\Dipole=-0.522794,0 .341801,0.938192\Quadrupole=5.2494406,-4.9306881,-0.3187525,-2.148929, -0.0527172,-0.1683561\PG=C01 [X(C7H6F3N1)]\\@ The archive entry for this job was punched. FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 1 hours 6 minutes 32.2 seconds. Elapsed time: 0 days 1 hours 6 minutes 45.1 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 11:19:32 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-1704971/164748/Gau-487035.chk" ------------------------------------ C7H6NF3 ortho-trifluoromethylaniline ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0208531125,0.0102636019,-0.0121666755 C,0,0.009563042,0.0500742574,1.4850402048 C,0,1.2169455578,0.0241906169,2.1815443985 C,0,1.2453779977,0.0355032263,3.5671678997 C,0,0.0405500323,0.0731561692,4.2647246304 C,0,-1.1657665317,0.1016683193,3.5875178882 C,0,-1.2145682079,0.091463527,2.1854647282 N,0,-2.4421511812,0.0634260933,1.5444210955 H,0,-2.4827114428,0.4027704772,0.596123128 H,0,-3.2306918936,0.3526356336,2.1020649598 H,0,-2.0977679382,0.130074578,4.1414230019 H,0,0.0401487978,0.08366808,5.3483493419 H,0,2.1902713709,0.0157236784,4.0938528771 H,0,2.1415661438,-0.0047533407,1.6214985393 F,0,-0.6910275448,1.0407346292,-0.5611198186 F,0,-0.5405927948,-1.1194915352,-0.5087824981 F,0,1.2590402841,0.0879186566,-0.5300708423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4978 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.3675 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.3558 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.3444 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3941 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.411 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.386 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0814 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3927 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3837 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0837 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4029 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3852 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.008 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.0082 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 112.1683 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 112.6547 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 112.9854 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 105.385 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 106.3368 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 106.7634 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.4978 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.235 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.2592 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1377 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 118.8329 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 120.0294 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.8958 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.2943 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.81 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.6389 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.0943 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.2665 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.2843 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.9844 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 118.7311 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 117.7839 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 122.5854 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.5692 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 117.6602 calculate D2E/DX2 analytically ! ! A26 A(7,8,10) 115.5553 calculate D2E/DX2 analytically ! ! A27 A(9,8,10) 113.0988 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -126.514 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,7) 54.5128 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 114.7685 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -64.2048 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -6.3313 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) 174.6955 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -178.8368 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,14) 1.1874 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.1362 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,14) -179.8397 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 178.8019 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 1.669 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.1635 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -177.2964 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0142 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) -179.9609 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 179.9898 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,13) 0.0147 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.1339 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) -179.9345 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 179.8411 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.0404 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.104 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 179.9503 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 179.9063 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) -0.2475 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) 0.0454 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 177.268 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,2) -179.8027 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,8) -2.5802 calculate D2E/DX2 analytically ! ! D31 D(2,7,8,9) -25.7405 calculate D2E/DX2 analytically ! ! D32 D(2,7,8,10) -163.6072 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 157.176 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,10) 19.3093 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 0.020853 0.010264 -0.012167 2 6 0 0.009563 0.050074 1.485040 3 6 0 1.216946 0.024191 2.181544 4 6 0 1.245378 0.035503 3.567168 5 6 0 0.040550 0.073156 4.264725 6 6 0 -1.165767 0.101668 3.587518 7 6 0 -1.214568 0.091464 2.185465 8 7 0 -2.442151 0.063426 1.544421 9 1 0 -2.482711 0.402770 0.596123 10 1 0 -3.230692 0.352636 2.102065 11 1 0 -2.097768 0.130075 4.141423 12 1 0 0.040149 0.083668 5.348349 13 1 0 2.190271 0.015724 4.093853 14 1 0 2.141566 -0.004753 1.621499 15 9 0 -0.691028 1.040735 -0.561120 16 9 0 -0.540593 -1.119492 -0.508782 17 9 0 1.259040 0.087919 -0.530071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497779 0.000000 3 C 2.498640 1.394116 0.000000 4 C 3.783085 2.421303 1.385961 0.000000 5 C 4.277399 2.779953 2.392894 1.392700 0.000000 6 C 3.791326 2.409248 2.767685 2.412138 1.383699 7 C 2.522388 1.410959 2.432447 2.821980 2.428781 8 N 2.914135 2.452470 3.714358 4.205967 3.682927 9 H 2.606130 2.669457 4.042814 4.781280 4.464766 10 H 3.893551 3.312328 4.460456 4.720413 3.931441 11 H 4.664249 3.391698 3.852228 3.393426 2.142626 12 H 5.361053 3.863576 3.378911 2.151164 1.083676 13 H 4.643899 3.400378 2.145777 1.081948 2.157266 14 H 2.677034 2.137069 1.081394 2.142523 3.377423 15 F 1.367477 2.378867 3.492267 4.669359 4.975961 16 F 1.355801 2.376107 3.410984 4.597508 4.954443 17 F 1.344382 2.371349 2.712691 4.097597 4.947221 6 7 8 9 10 6 C 0.000000 7 C 1.402939 0.000000 8 N 2.409329 1.385165 0.000000 9 H 3.282293 2.056965 1.008002 0.000000 10 H 2.556066 2.034680 1.008169 1.682216 0.000000 11 H 1.084548 2.146463 2.620584 3.576548 2.343508 12 H 2.134264 3.402678 4.542256 5.389833 4.616179 13 H 3.395107 3.903923 5.287837 5.849845 5.785116 14 H 3.849027 3.404549 4.584872 4.754094 5.405537 15 F 4.280002 2.952785 2.907726 2.226284 3.743785 16 F 4.319925 3.029789 3.038234 2.703687 4.027445 17 F 4.778537 3.673266 4.242987 3.920223 5.211133 11 12 13 14 15 11 H 0.000000 12 H 2.455507 0.000000 13 H 4.289828 2.490262 0.000000 14 H 4.933574 4.279391 2.472919 0.000000 15 F 4.992207 6.030955 5.569677 3.725648 0.000000 16 F 5.060694 6.007566 5.470885 3.602043 2.166090 17 F 5.752634 6.003461 4.717316 2.327379 2.170619 16 17 16 F 0.000000 17 F 2.167250 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 -1.450502 -0.254510 0.006550 2 6 0 0.047146 -0.245639 -0.011125 3 6 0 0.740757 -1.454951 -0.016335 4 6 0 2.126338 -1.486470 -0.008506 5 6 0 2.826803 -0.282818 0.005083 6 6 0 2.152524 0.925470 0.007911 7 6 0 0.750573 0.977425 -0.000569 8 7 0 0.111671 2.204950 0.060019 9 1 0 -0.831492 2.259437 -0.291467 10 1 0 0.675067 3.001481 -0.194004 11 1 0 2.708667 1.856501 0.019351 12 1 0 3.910465 -0.284787 0.010315 13 1 0 2.650767 -2.432811 -0.013327 14 1 0 0.178481 -2.378609 -0.027075 15 9 0 -1.982926 0.493451 -1.006896 16 9 0 -1.962408 0.269361 1.147474 17 9 0 -1.969720 -1.488024 -0.120799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8974214 0.9349268 0.7044103 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 635.8536056201 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= 1.58D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164748/Gau-487035.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) = -624.853163803 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 333 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 0.17871427D+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= 1.36D+02 5.85D+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= 3.21D+01 9.69D-01. 51 vectors produced by pass 2 Test12= 2.22D-14 1.85D-09 XBig12= 3.82D-01 9.88D-02. 51 vectors produced by pass 3 Test12= 2.22D-14 1.85D-09 XBig12= 2.28D-03 5.29D-03. 51 vectors produced by pass 4 Test12= 2.22D-14 1.85D-09 XBig12= 9.06D-06 2.73D-04. 50 vectors produced by pass 5 Test12= 2.22D-14 1.85D-09 XBig12= 1.62D-08 1.15D-05. 20 vectors produced by pass 6 Test12= 2.22D-14 1.85D-09 XBig12= 2.03D-11 4.44D-07. 3 vectors produced by pass 7 Test12= 2.22D-14 1.85D-09 XBig12= 2.41D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 328 with 54 vectors. Isotropic polarizability for W= 0.000000 92.68 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 -- -24.71793 -24.71446 -24.71078 -14.33776 -10.43143 Alpha occ. eigenvalues -- -10.24084 -10.20162 -10.19292 -10.19047 -10.18487 Alpha occ. eigenvalues -- -10.17831 -1.31906 -1.23394 -1.22685 -0.94603 Alpha occ. eigenvalues -- -0.86491 -0.79574 -0.75265 -0.70933 -0.64445 Alpha occ. eigenvalues -- -0.63376 -0.59844 -0.59583 -0.57821 -0.53538 Alpha occ. eigenvalues -- -0.52652 -0.48411 -0.48083 -0.47733 -0.45354 Alpha occ. eigenvalues -- -0.45021 -0.44107 -0.43345 -0.41827 -0.41600 Alpha occ. eigenvalues -- -0.40291 -0.37853 -0.36553 -0.33444 -0.27719 Alpha occ. eigenvalues -- -0.22963 Alpha virt. eigenvalues -- -0.03796 -0.01828 -0.00531 0.00902 0.01907 Alpha virt. eigenvalues -- 0.03897 0.04015 0.04848 0.05466 0.06956 Alpha virt. eigenvalues -- 0.07046 0.07613 0.08152 0.10224 0.10406 Alpha virt. eigenvalues -- 0.10746 0.11825 0.12193 0.12418 0.12842 Alpha virt. eigenvalues -- 0.13407 0.15064 0.15157 0.15899 0.16442 Alpha virt. eigenvalues -- 0.16936 0.17195 0.18486 0.18948 0.19355 Alpha virt. eigenvalues -- 0.19615 0.20201 0.20998 0.21509 0.21587 Alpha virt. eigenvalues -- 0.22129 0.22529 0.22922 0.24320 0.24409 Alpha virt. eigenvalues -- 0.24825 0.25279 0.25845 0.27160 0.27825 Alpha virt. eigenvalues -- 0.28632 0.28811 0.30761 0.32519 0.33196 Alpha virt. eigenvalues -- 0.33955 0.35736 0.36158 0.36380 0.37803 Alpha virt. eigenvalues -- 0.38194 0.38867 0.41663 0.43337 0.44079 Alpha virt. eigenvalues -- 0.45358 0.47430 0.47529 0.49198 0.50321 Alpha virt. eigenvalues -- 0.50722 0.51997 0.52216 0.52619 0.54097 Alpha virt. eigenvalues -- 0.56063 0.57039 0.57670 0.59847 0.60564 Alpha virt. eigenvalues -- 0.61241 0.62457 0.63034 0.63663 0.64744 Alpha virt. eigenvalues -- 0.65667 0.66384 0.69055 0.69212 0.69826 Alpha virt. eigenvalues -- 0.71944 0.72118 0.72775 0.75992 0.76418 Alpha virt. eigenvalues -- 0.77861 0.78550 0.79057 0.79845 0.81384 Alpha virt. eigenvalues -- 0.82892 0.83149 0.83453 0.84496 0.84984 Alpha virt. eigenvalues -- 0.86427 0.87859 0.90286 0.94347 0.98287 Alpha virt. eigenvalues -- 1.00729 1.03388 1.04573 1.05015 1.09315 Alpha virt. eigenvalues -- 1.14681 1.16250 1.17076 1.19092 1.20516 Alpha virt. eigenvalues -- 1.21671 1.23255 1.27118 1.27624 1.28733 Alpha virt. eigenvalues -- 1.29299 1.30666 1.32014 1.33356 1.33424 Alpha virt. eigenvalues -- 1.34888 1.36260 1.37441 1.38438 1.40800 Alpha virt. eigenvalues -- 1.42170 1.43767 1.45212 1.45506 1.47591 Alpha virt. eigenvalues -- 1.48749 1.49315 1.50927 1.54578 1.56251 Alpha virt. eigenvalues -- 1.57749 1.58481 1.60936 1.62368 1.64746 Alpha virt. eigenvalues -- 1.65774 1.68867 1.71133 1.75498 1.80509 Alpha virt. eigenvalues -- 1.83972 1.86462 1.90254 1.92041 1.94480 Alpha virt. eigenvalues -- 1.96022 1.96699 1.98231 2.00384 2.05939 Alpha virt. eigenvalues -- 2.07641 2.09176 2.09781 2.14103 2.14907 Alpha virt. eigenvalues -- 2.16997 2.18507 2.21492 2.24584 2.26679 Alpha virt. eigenvalues -- 2.33271 2.35185 2.37743 2.45605 2.54231 Alpha virt. eigenvalues -- 2.56506 2.59755 2.61502 2.61995 2.64510 Alpha virt. eigenvalues -- 2.65067 2.65747 2.67321 2.69221 2.70903 Alpha virt. eigenvalues -- 2.74568 2.75169 2.78204 2.82233 2.83232 Alpha virt. eigenvalues -- 2.83967 2.84772 2.87181 2.90722 2.93801 Alpha virt. eigenvalues -- 3.01787 3.08315 3.09454 3.11022 3.14181 Alpha virt. eigenvalues -- 3.14424 3.19389 3.20391 3.22593 3.24614 Alpha virt. eigenvalues -- 3.28054 3.28576 3.29223 3.34526 3.37322 Alpha virt. eigenvalues -- 3.37767 3.41429 3.42763 3.44506 3.47217 Alpha virt. eigenvalues -- 3.47768 3.48834 3.51563 3.53283 3.56012 Alpha virt. eigenvalues -- 3.58543 3.58899 3.61679 3.63062 3.63453 Alpha virt. eigenvalues -- 3.64176 3.65800 3.71191 3.73772 3.77063 Alpha virt. eigenvalues -- 3.79025 3.81724 3.86612 3.90185 3.92404 Alpha virt. eigenvalues -- 3.93733 3.95353 3.96926 4.01372 4.07308 Alpha virt. eigenvalues -- 4.10753 4.19894 4.20394 4.26283 4.36528 Alpha virt. eigenvalues -- 4.56769 4.62176 4.76747 4.85340 4.90431 Alpha virt. eigenvalues -- 4.98879 5.04261 5.06619 5.12286 5.28744 Alpha virt. eigenvalues -- 5.39128 5.42170 6.32908 6.36414 6.39050 Alpha virt. eigenvalues -- 6.40993 6.42612 6.46526 6.51141 6.69779 Alpha virt. eigenvalues -- 6.80015 9.00700 9.03075 9.04033 9.13539 Alpha virt. eigenvalues -- 9.14385 9.16569 9.16859 9.24251 9.29624 Alpha virt. eigenvalues -- 9.43774 9.59555 9.59744 9.67230 9.77509 Alpha virt. eigenvalues -- 9.83398 23.64576 23.87063 24.00069 24.05287 Alpha virt. eigenvalues -- 24.10335 24.14657 24.16970 35.72689 66.82055 Alpha virt. eigenvalues -- 66.85267 66.90049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223286 -1.008410 1.962126 0.055950 0.029239 -0.421688 2 C -1.008410 15.266844 -5.288329 0.471294 -1.647258 -0.103516 3 C 1.962126 -5.288329 18.107095 -1.926954 0.965738 -3.025300 4 C 0.055950 0.471294 -1.926954 6.919508 0.033974 0.712942 5 C 0.029239 -1.647258 0.965738 0.033974 5.903014 0.016912 6 C -0.421688 -0.103516 -3.025300 0.712942 0.016912 9.965407 7 C -1.357903 -2.707761 -4.119347 -0.608378 0.521973 -1.519218 8 N 0.029445 0.112178 0.045326 -0.000229 0.028149 -0.168649 9 H 0.002278 -0.174023 -0.030115 0.001292 0.002624 0.089583 10 H -0.001626 0.021013 -0.017299 0.002232 0.002921 0.022309 11 H 0.000137 0.014543 -0.025310 0.038526 -0.031608 0.489551 12 H 0.000407 -0.000995 0.012133 -0.062755 0.418453 -0.060528 13 H 0.000919 0.027528 -0.062234 0.436926 -0.083873 0.035651 14 H -0.009974 -0.055109 0.410769 -0.047562 0.025757 -0.003949 15 F 0.137741 -0.005753 -0.032609 0.007881 -0.003658 0.071519 16 F 0.181668 0.216802 -0.065920 0.003625 -0.008027 -0.003454 17 F 0.114876 0.139408 -0.445457 0.063279 -0.002461 0.024084 7 8 9 10 11 12 1 C -1.357903 0.029445 0.002278 -0.001626 0.000137 0.000407 2 C -2.707761 0.112178 -0.174023 0.021013 0.014543 -0.000995 3 C -4.119347 0.045326 -0.030115 -0.017299 -0.025310 0.012133 4 C -0.608378 -0.000229 0.001292 0.002232 0.038526 -0.062755 5 C 0.521973 0.028149 0.002624 0.002921 -0.031608 0.418453 6 C -1.519218 -0.168649 0.089583 0.022309 0.489551 -0.060528 7 C 16.101864 -0.005758 0.102395 -0.051561 -0.147678 0.029803 8 N -0.005758 6.743141 0.348836 0.355347 -0.009490 -0.000869 9 H 0.102395 0.348836 0.439832 -0.031081 -0.000097 0.000030 10 H -0.051561 0.355347 -0.031081 0.464563 0.007768 -0.000057 11 H -0.147678 -0.009490 -0.000097 0.007768 0.596069 -0.006669 12 H 0.029803 -0.000869 0.000030 -0.000057 -0.006669 0.588773 13 H -0.014336 0.000369 -0.000005 -0.000007 -0.000413 -0.005229 14 H 0.012380 -0.000254 -0.000038 0.000032 0.000083 -0.000407 15 F -0.020195 -0.026210 0.022703 -0.000072 0.000006 -0.000004 16 F -0.155045 0.023777 -0.002916 0.001355 0.000033 -0.000001 17 F 0.248746 -0.001367 0.000380 -0.000009 0.000023 -0.000002 13 14 15 16 17 1 C 0.000919 -0.009974 0.137741 0.181668 0.114876 2 C 0.027528 -0.055109 -0.005753 0.216802 0.139408 3 C -0.062234 0.410769 -0.032609 -0.065920 -0.445457 4 C 0.436926 -0.047562 0.007881 0.003625 0.063279 5 C -0.083873 0.025757 -0.003658 -0.008027 -0.002461 6 C 0.035651 -0.003949 0.071519 -0.003454 0.024084 7 C -0.014336 0.012380 -0.020195 -0.155045 0.248746 8 N 0.000369 -0.000254 -0.026210 0.023777 -0.001367 9 H -0.000005 -0.000038 0.022703 -0.002916 0.000380 10 H -0.000007 0.000032 -0.000072 0.001355 -0.000009 11 H -0.000413 0.000083 0.000006 0.000033 0.000023 12 H -0.005229 -0.000407 -0.000004 -0.000001 -0.000002 13 H 0.584205 -0.005264 0.000023 0.000022 -0.000029 14 H -0.005264 0.557842 0.000462 0.000407 0.009233 15 F 0.000023 0.000462 9.152848 -0.002748 0.007487 16 F 0.000022 0.000407 -0.002748 9.095181 0.000568 17 F -0.000029 0.009233 0.007487 0.000568 9.192719 Mulliken charges: 1 1 C 1.061527 2 C 0.721541 3 C -0.464313 4 C -0.101552 5 C -0.171870 6 C -0.121656 7 C -0.309982 8 N -0.473743 9 H 0.228321 10 H 0.224172 11 H 0.074526 12 H 0.087916 13 H 0.085748 14 H 0.105592 15 F -0.309420 16 F -0.285326 17 F -0.351477 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.061527 2 C 0.721541 3 C -0.358722 4 C -0.015805 5 C -0.083954 6 C -0.047130 7 C -0.309982 8 N -0.021250 15 F -0.309420 16 F -0.285326 17 F -0.351477 APT charges: 1 1 C 1.712687 2 C -0.309825 3 C 0.088250 4 C -0.209743 5 C 0.130537 6 C -0.177435 7 C 0.544331 8 N -0.676641 9 H 0.217361 10 H 0.194070 11 H 0.027936 12 H 0.037513 13 H 0.040178 14 H 0.067624 15 F -0.579093 16 F -0.571565 17 F -0.536185 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.712687 2 C -0.309825 3 C 0.155874 4 C -0.169564 5 C 0.168050 6 C -0.149498 7 C 0.544331 8 N -0.265210 15 F -0.579093 16 F -0.571565 17 F -0.536185 Electronic spatial extent (au): = 1575.5419 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3997 Y= 1.3516 Z= -0.7883 Tot= 2.8648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9321 YY= -53.2547 ZZ= -67.3010 XY= 0.1175 XZ= 0.3152 YZ= -2.4165 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4362 YY= 7.2413 ZZ= -6.8051 XY= 0.1175 XZ= 0.3152 YZ= -2.4165 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.2933 YYY= 16.7363 ZZZ= -0.5581 XYY= -4.6148 XXY= 4.1047 XXZ= 0.1076 XZZ= -18.3110 YZZ= -1.2009 YYZ= -6.7063 XYZ= 0.5677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.8772 YYYY= -514.1437 ZZZZ= -140.5486 XXXY= 4.6824 XXXZ= 0.9198 YYYX= 15.4748 YYYZ= -20.3491 ZZZX= 0.7048 ZZZY= -1.9907 XXYY= -277.7286 XXZZ= -241.8893 YYZZ= -135.9328 XXYZ= -1.0357 YYXZ= 0.3160 ZZXY= 7.2302 N-N= 6.358536056201D+02 E-N=-2.742224625651D+03 KE= 6.227011392470D+02 Exact polarizability: 109.966 -6.174 109.078 -0.028 0.445 58.985 Approx polarizability: 166.846 -9.712 178.875 -0.080 1.503 91.051 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 --- -4.5858 -2.1438 0.0005 0.0011 0.0012 1.3439 Low frequencies --- 47.5758 117.2980 198.5202 Diagonal vibrational polarizability: 18.8343605 23.4657093 27.0200438 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 -- 47.5751 117.2979 198.5202 Red. masses -- 8.9286 4.9802 6.5760 Frc consts -- 0.0119 0.0404 0.1527 IR Inten -- 0.2995 0.2529 2.1017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.00 -0.00 0.03 0.04 -0.02 -0.05 2 6 0.00 -0.02 0.03 -0.00 0.00 0.18 0.02 -0.15 -0.10 3 6 0.01 -0.01 -0.14 -0.00 0.00 0.25 0.09 -0.11 0.04 4 6 0.01 0.00 -0.21 -0.00 -0.00 0.06 0.10 0.02 0.15 5 6 0.00 0.01 -0.09 0.00 0.00 -0.24 -0.00 0.09 0.01 6 6 -0.01 0.00 0.09 0.01 0.00 -0.23 -0.09 0.04 -0.12 7 6 -0.01 -0.01 0.15 0.00 0.00 0.05 -0.09 -0.10 -0.06 8 7 -0.02 -0.03 0.30 0.03 0.01 0.15 -0.23 -0.18 0.13 9 1 -0.07 -0.01 0.42 -0.05 0.01 0.35 -0.25 -0.22 0.19 10 1 -0.07 0.00 0.29 -0.02 -0.00 0.00 -0.33 -0.07 0.24 11 1 -0.02 0.01 0.19 0.01 0.00 -0.43 -0.17 0.08 -0.18 12 1 0.00 0.02 -0.13 0.00 -0.00 -0.47 -0.00 0.17 0.02 13 1 0.02 0.01 -0.34 -0.00 -0.00 0.10 0.19 0.07 0.30 14 1 0.02 -0.01 -0.23 -0.00 0.00 0.39 0.15 -0.15 0.09 15 9 0.06 -0.24 -0.22 0.15 0.03 -0.03 0.11 0.10 -0.01 16 9 -0.04 0.30 -0.17 -0.19 -0.04 -0.04 0.25 0.09 0.00 17 9 -0.01 -0.02 0.28 0.02 -0.00 -0.09 -0.21 0.10 -0.04 4 5 6 A A A Frequencies -- 212.2580 320.6320 331.6732 Red. masses -- 5.3623 7.0064 1.5224 Frc consts -- 0.1423 0.4244 0.0987 IR Inten -- 3.2541 1.0769 12.5178 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.10 0.13 0.06 0.01 -0.01 0.01 0.04 2 6 0.01 -0.08 0.19 0.01 0.06 0.01 0.00 -0.00 -0.02 3 6 0.05 -0.05 -0.02 -0.18 -0.01 0.01 0.01 0.01 -0.08 4 6 0.06 0.01 -0.22 -0.21 -0.10 -0.01 0.02 0.01 0.03 5 6 0.01 0.04 -0.03 -0.20 -0.11 -0.02 0.02 0.00 0.05 6 6 -0.04 0.02 0.18 -0.09 -0.02 -0.00 0.01 0.00 -0.09 7 6 -0.04 -0.05 0.08 -0.07 0.07 0.00 0.01 -0.01 -0.05 8 7 -0.11 -0.07 -0.25 -0.26 -0.02 -0.00 -0.02 -0.03 0.03 9 1 -0.03 -0.18 -0.47 -0.14 -0.13 -0.35 0.20 0.11 -0.55 10 1 -0.08 -0.10 -0.28 -0.30 0.10 0.29 0.15 0.07 0.71 11 1 -0.08 0.04 0.24 0.02 -0.09 -0.04 0.01 0.00 -0.18 12 1 0.01 0.09 -0.08 -0.20 -0.16 -0.05 0.02 0.00 0.12 13 1 0.10 0.04 -0.46 -0.23 -0.11 -0.02 0.01 0.01 0.07 14 1 0.08 -0.07 -0.08 -0.29 0.06 0.03 0.02 0.00 -0.12 15 9 0.25 0.07 0.03 0.14 0.04 -0.01 0.04 0.02 0.01 16 9 -0.11 0.01 0.03 0.14 0.04 0.02 -0.09 -0.02 0.00 17 9 -0.09 0.05 0.01 0.36 -0.01 -0.01 -0.00 -0.00 0.05 7 8 9 A A A Frequencies -- 352.1831 359.8988 460.0531 Red. masses -- 8.0950 2.0602 4.0134 Frc consts -- 0.5916 0.1572 0.5005 IR Inten -- 1.2497 6.2693 8.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.01 0.01 0.01 0.03 0.00 -0.04 -0.04 2 6 -0.04 0.06 -0.02 0.00 -0.01 -0.02 -0.05 -0.10 -0.14 3 6 -0.11 0.06 -0.08 0.00 -0.01 -0.15 0.03 -0.09 0.09 4 6 -0.13 0.01 0.02 0.00 -0.01 0.03 0.03 0.00 -0.03 5 6 -0.15 0.01 0.06 -0.00 -0.00 0.12 -0.07 0.07 -0.05 6 6 -0.11 0.03 -0.06 -0.00 -0.00 -0.10 -0.16 -0.02 0.09 7 6 -0.09 0.12 -0.04 -0.00 -0.01 -0.07 -0.13 -0.07 -0.11 8 7 0.15 0.28 0.03 -0.00 -0.02 0.01 0.14 0.05 -0.01 9 1 0.13 0.48 0.11 -0.23 -0.13 0.62 0.09 0.42 0.21 10 1 0.32 0.11 -0.13 -0.20 -0.04 -0.48 0.38 -0.04 0.25 11 1 -0.06 -0.00 -0.06 -0.00 -0.00 -0.09 -0.24 0.03 0.32 12 1 -0.15 0.01 0.15 -0.01 -0.00 0.31 -0.07 0.18 -0.04 13 1 -0.13 0.01 0.05 0.01 -0.01 0.09 0.12 0.05 0.01 14 1 -0.17 0.10 -0.13 0.01 -0.01 -0.27 0.09 -0.13 0.31 15 9 0.31 -0.12 -0.10 0.07 0.05 0.04 0.04 0.15 0.08 16 9 0.17 -0.19 0.09 -0.10 0.00 0.00 -0.03 0.04 -0.09 17 9 -0.21 -0.05 0.06 0.05 -0.00 0.05 0.09 -0.10 0.08 10 11 12 A A A Frequencies -- 464.3709 509.1823 542.5071 Red. masses -- 3.8738 1.7321 2.9971 Frc consts -- 0.4922 0.2646 0.5197 IR Inten -- 16.5774 188.9165 53.9263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.01 -0.01 0.03 0.01 -0.01 -0.06 2 6 -0.03 -0.08 0.20 -0.01 0.01 0.05 -0.02 0.00 0.03 3 6 0.03 -0.07 -0.12 -0.01 0.01 0.04 -0.03 0.01 -0.11 4 6 0.03 0.00 0.04 -0.02 0.01 -0.07 -0.04 0.03 0.15 5 6 -0.05 0.05 0.07 -0.01 0.01 0.06 -0.02 0.03 -0.09 6 6 -0.12 -0.02 -0.12 0.01 0.02 -0.01 0.02 0.03 0.04 7 6 -0.09 -0.06 0.15 0.00 0.01 -0.07 0.01 -0.00 0.22 8 7 0.08 0.07 -0.00 0.04 -0.06 -0.09 0.05 -0.07 -0.16 9 1 0.20 0.20 -0.30 -0.19 0.15 0.60 -0.15 0.03 0.44 10 1 0.33 -0.16 -0.19 -0.04 0.21 0.66 -0.00 0.12 0.43 11 1 -0.17 0.02 -0.44 0.02 0.01 0.04 0.01 0.04 -0.30 12 1 -0.05 0.13 0.04 -0.01 -0.01 0.17 -0.02 -0.01 -0.41 13 1 0.09 0.04 -0.02 -0.02 0.01 -0.13 -0.03 0.03 0.15 14 1 0.07 -0.09 -0.41 -0.02 0.01 0.09 -0.02 0.01 -0.37 15 9 -0.05 -0.05 0.07 0.01 -0.08 0.02 -0.01 0.08 -0.03 16 9 0.06 0.15 -0.00 0.01 0.05 0.04 0.03 -0.06 -0.05 17 9 0.06 -0.04 -0.15 -0.01 0.01 -0.08 -0.00 -0.03 0.09 13 14 15 A A A Frequencies -- 555.9730 583.7568 598.3901 Red. masses -- 6.4819 6.8260 5.4001 Frc consts -- 1.1805 1.3705 1.1393 IR Inten -- 1.8608 3.6776 0.1146 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.13 -0.01 0.02 0.13 -0.02 -0.00 -0.01 -0.11 2 6 0.10 0.07 0.01 0.04 -0.02 0.03 -0.00 -0.00 0.24 3 6 0.13 0.06 -0.01 0.20 -0.06 -0.01 -0.01 0.00 0.16 4 6 0.13 -0.20 0.02 0.23 -0.21 0.01 -0.01 0.01 -0.22 5 6 0.03 -0.17 -0.01 0.00 -0.08 0.00 0.00 0.00 0.23 6 6 0.02 -0.09 0.01 -0.19 -0.16 -0.00 0.01 0.01 -0.17 7 6 -0.02 0.23 0.03 -0.17 0.05 0.03 0.01 -0.00 0.03 8 7 -0.17 0.22 -0.04 -0.05 0.14 -0.05 -0.00 -0.01 0.02 9 1 -0.23 0.10 0.11 -0.16 0.36 0.30 0.00 -0.01 0.01 10 1 -0.31 0.40 0.24 0.04 0.16 0.22 -0.00 0.00 0.05 11 1 0.22 -0.21 -0.07 -0.14 -0.19 -0.07 0.01 0.01 -0.38 12 1 0.04 -0.06 -0.07 0.00 0.22 -0.03 0.00 -0.02 0.45 13 1 0.05 -0.25 0.01 0.25 -0.19 -0.02 -0.01 0.01 -0.56 14 1 -0.01 0.15 -0.06 0.16 -0.04 -0.06 -0.01 0.00 0.08 15 9 0.00 0.04 0.20 -0.09 -0.02 -0.20 -0.09 0.16 -0.08 16 9 -0.01 0.08 -0.18 -0.05 -0.12 0.13 0.11 -0.12 -0.14 17 9 -0.13 -0.15 -0.02 0.08 0.24 0.06 -0.01 -0.05 0.13 16 17 18 A A A Frequencies -- 659.4715 749.0516 759.3843 Red. masses -- 8.0231 9.1780 1.2919 Frc consts -- 2.0558 3.0340 0.4389 IR Inten -- 19.0986 0.9569 79.0318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.02 0.01 0.18 0.02 -0.02 0.00 -0.00 0.00 2 6 -0.25 0.11 -0.00 -0.04 0.10 -0.06 0.00 0.00 0.09 3 6 0.04 0.37 -0.00 0.00 0.28 0.03 0.00 0.01 -0.06 4 6 0.06 0.10 0.00 -0.04 0.10 -0.03 -0.00 0.00 -0.05 5 6 0.29 -0.09 -0.00 0.06 -0.01 0.03 -0.00 0.00 -0.08 6 6 -0.08 -0.28 0.00 -0.18 -0.19 -0.02 -0.00 -0.00 -0.04 7 6 -0.13 -0.09 0.00 -0.11 -0.11 0.06 -0.00 0.00 0.04 8 7 -0.03 -0.07 -0.01 0.05 -0.14 -0.01 0.00 -0.01 -0.02 9 1 -0.06 -0.04 0.06 0.05 -0.03 0.01 0.00 0.00 -0.02 10 1 -0.03 -0.07 -0.00 0.17 -0.24 -0.06 0.02 -0.00 0.04 11 1 -0.24 -0.19 0.01 -0.33 -0.10 -0.15 -0.01 -0.00 0.43 12 1 0.29 0.04 0.00 0.06 0.13 -0.01 -0.00 0.00 0.48 13 1 -0.32 -0.11 0.01 -0.28 -0.03 -0.05 -0.01 -0.01 0.70 14 1 0.15 0.30 0.00 -0.03 0.31 0.07 -0.00 0.01 0.26 15 9 0.08 0.10 -0.12 0.04 -0.19 0.27 -0.01 0.01 -0.01 16 9 0.07 0.08 0.14 0.02 -0.13 -0.28 0.02 -0.01 -0.02 17 9 0.05 -0.19 -0.02 0.00 0.29 0.03 -0.00 0.00 0.01 19 20 21 A A A Frequencies -- 761.1647 855.9302 863.2111 Red. masses -- 3.4675 3.8890 1.7637 Frc consts -- 1.1836 1.6787 0.7743 IR Inten -- 3.2423 2.7533 0.4840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.02 2 6 0.00 -0.00 -0.28 -0.09 -0.12 0.04 -0.02 -0.03 -0.08 3 6 0.01 -0.02 0.05 -0.12 -0.18 -0.04 -0.03 -0.05 0.07 4 6 0.01 -0.01 -0.16 -0.08 0.15 -0.04 -0.02 0.03 0.06 5 6 -0.02 0.00 0.10 0.27 -0.01 0.01 0.07 -0.00 -0.02 6 6 0.01 0.02 -0.07 0.09 -0.05 0.08 0.03 -0.01 -0.15 7 6 0.00 0.01 0.29 -0.05 -0.02 -0.05 -0.02 -0.00 0.11 8 7 0.00 0.01 -0.05 -0.10 0.18 -0.00 -0.03 0.04 -0.03 9 1 -0.01 -0.06 0.00 -0.14 0.29 0.12 -0.03 0.07 -0.01 10 1 0.00 0.01 -0.02 -0.07 0.18 0.05 0.00 0.04 0.05 11 1 0.04 0.01 -0.56 -0.01 0.02 -0.43 -0.01 0.00 0.73 12 1 -0.01 0.00 0.17 0.27 -0.23 -0.11 0.07 -0.06 0.23 13 1 0.03 -0.01 0.27 -0.13 0.11 0.29 -0.03 0.03 -0.45 14 1 0.00 -0.02 0.59 0.10 -0.32 0.20 0.03 -0.08 -0.35 15 9 0.03 -0.01 0.00 0.01 -0.02 0.03 0.01 -0.01 0.02 16 9 -0.04 0.03 0.06 0.02 -0.02 -0.04 -0.01 0.00 0.00 17 9 0.00 -0.02 -0.01 0.04 0.06 0.01 0.01 0.02 0.00 22 23 24 A A A Frequencies -- 958.0479 981.6884 1037.3131 Red. masses -- 1.3695 1.3031 4.7283 Frc consts -- 0.7406 0.7399 2.9976 IR Inten -- 8.4464 0.3992 93.9849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.00 -0.00 0.01 0.20 -0.11 0.15 2 6 0.00 -0.00 0.03 0.00 -0.00 -0.00 0.19 -0.01 -0.03 3 6 -0.00 0.00 -0.13 0.00 -0.00 -0.05 0.01 -0.05 0.02 4 6 -0.00 0.00 0.06 -0.00 0.00 0.09 -0.09 0.27 -0.00 5 6 0.00 -0.00 0.07 -0.00 0.00 -0.12 -0.05 -0.02 0.00 6 6 -0.00 -0.00 -0.06 -0.00 -0.00 0.05 -0.15 -0.27 -0.00 7 6 -0.00 0.00 0.02 0.00 0.00 0.01 0.07 0.06 0.00 8 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.05 0.03 -0.00 9 1 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.04 -0.42 -0.04 10 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.28 0.29 0.09 11 1 -0.01 -0.00 0.31 0.01 -0.00 -0.33 -0.04 -0.35 0.01 12 1 0.00 -0.00 -0.41 -0.00 -0.00 0.71 -0.07 -0.01 -0.01 13 1 -0.00 0.00 -0.31 0.00 0.01 -0.50 0.05 0.37 0.03 14 1 -0.00 -0.01 0.78 0.00 -0.00 0.32 0.18 -0.14 -0.08 15 9 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.07 0.06 -0.09 16 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.04 0.02 0.02 17 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.02 25 26 27 A A A Frequencies -- 1072.7522 1073.2038 1083.0351 Red. masses -- 8.1861 2.6180 2.0075 Frc consts -- 5.5504 1.7766 1.3874 IR Inten -- 219.3094 55.6053 65.4710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.18 0.64 0.16 0.05 -0.04 0.10 -0.11 -0.01 2 6 -0.10 -0.02 -0.11 0.17 0.06 0.01 0.06 -0.04 -0.00 3 6 -0.05 0.02 0.04 -0.10 -0.05 -0.00 0.11 0.08 0.00 4 6 0.02 -0.16 -0.01 -0.04 -0.08 -0.00 -0.08 0.04 -0.00 5 6 0.10 0.03 -0.00 0.18 0.06 0.00 -0.04 -0.05 -0.00 6 6 0.03 0.14 0.01 -0.07 0.02 0.00 0.08 0.05 0.00 7 6 -0.05 0.00 0.01 -0.04 0.00 0.00 -0.09 -0.04 0.00 8 7 0.03 0.00 -0.01 -0.02 -0.04 -0.00 -0.07 -0.02 -0.00 9 1 -0.01 -0.06 0.08 -0.01 0.19 0.03 -0.07 0.50 0.08 10 1 0.01 0.02 0.01 0.19 -0.19 -0.03 0.39 -0.37 -0.08 11 1 -0.20 0.30 -0.03 -0.43 0.24 -0.01 0.19 -0.01 -0.01 12 1 0.11 0.10 0.01 0.19 0.27 0.01 -0.04 -0.44 -0.00 13 1 -0.22 -0.30 0.03 -0.24 -0.21 -0.01 -0.26 -0.05 -0.00 14 1 -0.19 0.10 -0.21 -0.51 0.20 0.01 0.22 0.02 0.00 15 9 -0.06 0.08 -0.14 -0.03 0.01 -0.02 -0.03 0.03 -0.03 16 9 0.07 -0.04 -0.17 -0.04 0.02 0.04 -0.03 0.02 0.03 17 9 0.02 0.06 -0.05 -0.05 -0.07 -0.00 -0.01 0.02 0.00 28 29 30 A A A Frequencies -- 1123.9251 1185.0491 1190.3108 Red. masses -- 3.8161 1.4554 1.1250 Frc consts -- 2.8401 1.2042 0.9391 IR Inten -- 141.1013 4.8082 17.8799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.37 0.18 -0.00 -0.12 -0.01 0.01 0.02 0.00 2 6 0.07 0.07 -0.03 -0.02 0.04 0.00 -0.01 -0.00 0.00 3 6 0.03 -0.03 0.01 -0.09 -0.02 -0.00 0.03 -0.02 -0.00 4 6 0.01 0.07 0.00 0.05 0.01 0.00 -0.05 -0.02 -0.00 5 6 -0.05 -0.01 -0.00 0.01 0.04 0.00 -0.01 0.06 0.00 6 6 0.04 -0.07 0.00 0.05 -0.06 -0.00 0.03 -0.02 -0.00 7 6 -0.02 -0.04 0.01 -0.02 0.03 -0.00 -0.00 0.01 -0.00 8 7 -0.08 -0.03 -0.01 -0.03 -0.03 0.00 -0.00 -0.00 0.00 9 1 -0.11 0.49 0.16 -0.03 0.18 0.03 0.00 -0.01 -0.01 10 1 0.29 -0.31 -0.07 0.20 -0.21 -0.04 0.00 -0.01 -0.00 11 1 0.29 -0.22 -0.00 0.45 -0.30 0.00 0.35 -0.22 0.00 12 1 -0.06 -0.11 -0.00 0.01 0.36 0.00 -0.01 0.62 0.00 13 1 0.31 0.25 0.01 0.44 0.22 0.00 -0.50 -0.27 -0.01 14 1 -0.00 -0.01 -0.03 -0.38 0.15 0.00 0.28 -0.18 0.00 15 9 0.01 -0.03 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 16 9 0.04 -0.05 -0.08 -0.00 0.01 0.01 0.00 -0.00 -0.00 17 9 -0.05 -0.12 -0.02 0.01 0.03 0.00 -0.00 -0.01 -0.00 31 32 33 A A A Frequencies -- 1291.2363 1306.8072 1348.6450 Red. masses -- 2.9846 4.8274 3.0728 Frc consts -- 2.9319 4.8572 3.2929 IR Inten -- 84.6316 217.1824 33.6035 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 -0.01 0.38 0.13 -0.01 0.01 0.07 0.00 2 6 -0.15 0.21 0.01 -0.26 -0.15 0.00 -0.01 -0.19 -0.00 3 6 -0.00 -0.11 -0.00 -0.00 0.11 -0.00 -0.10 0.02 0.00 4 6 -0.02 -0.06 -0.00 0.06 -0.04 0.00 0.15 0.09 0.00 5 6 0.06 0.01 0.00 -0.05 0.03 -0.00 0.06 -0.11 -0.00 6 6 0.01 0.02 0.00 0.10 0.03 -0.00 -0.17 0.13 0.00 7 6 -0.16 0.17 -0.01 -0.06 -0.18 -0.00 -0.02 0.19 -0.00 8 7 0.06 -0.11 0.01 0.02 0.10 0.01 0.05 -0.08 0.00 9 1 0.08 -0.26 -0.07 0.03 -0.22 -0.09 0.05 -0.12 -0.00 10 1 0.07 -0.13 -0.02 -0.33 0.37 0.04 0.11 -0.14 -0.03 11 1 0.04 0.01 -0.00 0.32 -0.10 0.01 0.59 -0.32 0.00 12 1 0.07 -0.34 -0.00 -0.04 0.04 0.00 0.06 -0.28 -0.00 13 1 0.27 0.09 0.00 0.21 0.05 0.00 -0.39 -0.21 -0.00 14 1 0.56 -0.46 0.00 -0.31 0.30 0.00 -0.17 0.06 -0.00 15 9 -0.00 -0.00 0.00 -0.04 0.00 -0.02 -0.00 -0.01 0.00 16 9 -0.01 0.00 0.00 -0.04 0.00 0.03 -0.00 -0.01 -0.00 17 9 -0.02 -0.02 -0.00 -0.05 -0.06 -0.01 0.00 -0.01 -0.00 34 35 36 A A A Frequencies -- 1354.6130 1499.0722 1531.7203 Red. masses -- 2.0442 2.5933 2.4569 Frc consts -- 2.2101 3.4336 3.3963 IR Inten -- 44.6410 73.0277 53.7223 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.00 -0.03 0.05 0.00 0.02 0.02 -0.00 2 6 -0.07 -0.02 -0.00 0.07 -0.15 -0.00 -0.13 -0.04 0.00 3 6 -0.13 0.06 0.00 0.04 0.09 0.00 0.12 -0.11 -0.00 4 6 0.07 0.01 0.00 -0.18 -0.02 -0.00 0.04 0.11 0.00 5 6 -0.03 -0.12 -0.00 0.06 -0.17 -0.00 -0.09 -0.05 -0.00 6 6 -0.03 0.02 0.00 0.06 0.06 0.00 0.14 -0.09 0.00 7 6 0.18 0.02 0.01 -0.14 0.09 -0.00 0.01 0.18 -0.00 8 7 -0.06 -0.00 -0.00 0.05 -0.02 0.00 -0.01 -0.05 0.00 9 1 -0.07 0.35 0.07 0.05 -0.21 -0.04 -0.00 0.03 0.00 10 1 0.19 -0.19 -0.05 -0.02 0.02 0.01 0.13 -0.16 -0.04 11 1 -0.33 0.19 -0.00 -0.08 0.17 -0.00 -0.50 0.29 -0.01 12 1 -0.03 0.41 0.00 0.07 0.62 0.00 -0.11 0.20 0.00 13 1 0.16 0.05 0.00 0.48 0.36 0.01 -0.35 -0.09 -0.00 14 1 0.51 -0.33 -0.00 0.11 0.07 0.00 -0.49 0.26 0.00 15 9 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 16 9 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 9 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1617.2543 1651.1880 1674.6337 Red. masses -- 5.7988 4.2744 1.2269 Frc consts -- 8.9360 6.8662 2.0271 IR Inten -- 28.4195 57.8071 119.5228 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.03 -0.03 0.00 -0.00 -0.00 0.00 2 6 -0.11 -0.24 -0.00 -0.15 0.13 0.00 0.02 -0.03 -0.00 3 6 0.10 0.10 0.00 0.25 -0.14 -0.00 -0.03 0.02 -0.00 4 6 -0.23 -0.21 -0.00 -0.17 0.03 -0.00 0.01 -0.01 0.00 5 6 0.08 0.31 0.00 0.10 -0.16 -0.00 -0.01 0.03 -0.00 6 6 -0.09 -0.14 -0.00 -0.22 0.16 -0.00 0.03 -0.03 -0.00 7 6 0.24 0.23 -0.00 0.18 -0.07 0.01 -0.03 0.04 0.01 8 7 -0.05 -0.02 -0.00 -0.01 -0.03 0.00 0.04 -0.09 0.01 9 1 -0.07 0.09 0.06 0.04 0.47 -0.04 0.14 0.68 -0.16 10 1 0.29 -0.27 -0.03 -0.26 0.13 -0.09 -0.58 0.30 -0.20 11 1 -0.07 -0.17 -0.00 0.31 -0.16 0.00 -0.04 0.01 0.00 12 1 0.09 -0.44 -0.00 0.11 0.21 0.00 -0.01 -0.04 0.00 13 1 0.35 0.10 0.00 0.08 0.19 0.00 0.00 -0.02 -0.00 14 1 0.07 0.13 0.00 -0.34 0.22 0.00 0.05 -0.03 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 -- 3157.0644 3175.0563 3191.0267 Red. masses -- 1.0874 1.0910 1.0914 Frc consts -- 6.3857 6.4799 6.5481 IR Inten -- 8.1755 10.1164 6.2617 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 0.02 0.03 0.00 4 6 -0.00 0.01 0.00 0.02 -0.03 -0.00 0.03 -0.06 -0.00 5 6 0.04 0.00 0.00 -0.07 0.00 -0.00 0.04 0.00 0.00 6 6 -0.04 -0.06 -0.00 -0.02 -0.03 -0.00 0.00 0.01 0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 1 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 0.46 0.76 0.01 0.22 0.38 0.00 -0.05 -0.09 -0.00 12 1 -0.44 -0.00 -0.00 0.78 -0.00 0.00 -0.41 -0.00 -0.00 13 1 0.05 -0.09 -0.00 -0.21 0.37 0.00 -0.37 0.67 0.00 14 1 0.02 0.03 0.00 -0.05 -0.09 -0.00 -0.24 -0.40 -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 -- 3206.8703 3579.1691 3676.8999 Red. masses -- 1.0941 1.0472 1.1000 Frc consts -- 6.6296 7.9036 8.7623 IR Inten -- 3.9690 41.7083 38.7606 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 -0.04 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.01 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 7 -0.00 -0.00 0.00 -0.02 0.05 -0.03 -0.08 -0.04 -0.01 9 1 0.00 0.00 -0.00 0.64 -0.03 0.22 0.68 -0.04 0.25 10 1 -0.00 -0.00 0.00 -0.42 -0.58 0.17 0.38 0.54 -0.17 11 1 -0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.12 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 1 -0.23 0.40 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 0.46 0.75 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 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 951.154641 1930.355560 2562.059466 X 0.999896 -0.014424 0.000347 Y 0.014426 0.999876 -0.006244 Z -0.000257 0.006248 0.999980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09106 0.04487 0.03381 Rotational constants (GHZ): 1.89742 0.93493 0.70441 Zero-point vibrational energy 318619.8 (Joules/Mol) 76.15195 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.45 168.77 285.63 305.39 461.32 (Kelvin) 477.20 506.71 517.81 661.91 668.13 732.60 780.55 799.92 839.90 860.95 948.83 1077.72 1092.58 1095.15 1231.49 1241.97 1378.42 1412.43 1492.46 1543.45 1544.10 1558.25 1617.08 1705.02 1712.59 1857.80 1880.20 1940.40 1948.99 2156.83 2203.80 2326.87 2375.69 2409.42 4542.31 4568.20 4591.18 4613.97 5149.63 5290.24 Zero-point correction= 0.121356 (Hartree/Particle) Thermal correction to Energy= 0.130601 Thermal correction to Enthalpy= 0.131545 Thermal correction to Gibbs Free Energy= 0.086635 Sum of electronic and zero-point Energies= -624.731808 Sum of electronic and thermal Energies= -624.722563 Sum of electronic and thermal Enthalpies= -624.721619 Sum of electronic and thermal Free Energies= -624.766529 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.953 35.965 94.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.138 Rotational 0.889 2.981 29.932 Vibrational 80.176 30.003 23.451 Vibration 1 0.595 1.978 4.916 Vibration 2 0.608 1.935 3.144 Vibration 3 0.637 1.842 2.147 Vibration 4 0.643 1.822 2.024 Vibration 5 0.706 1.634 1.307 Vibration 6 0.714 1.612 1.252 Vibration 7 0.729 1.571 1.156 Vibration 8 0.734 1.555 1.123 Vibration 9 0.818 1.339 0.766 Vibration 10 0.822 1.329 0.753 Vibration 11 0.864 1.230 0.636 Vibration 12 0.898 1.156 0.560 Vibration 13 0.911 1.127 0.532 Vibration 14 0.941 1.066 0.478 Vibration 15 0.956 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.141540D-39 -39.849120 -91.755989 Total V=0 0.934659D+16 15.970653 36.773788 Vib (Bot) 0.226945D-53 -53.644080 -123.520059 Vib (Bot) 1 0.434618D+01 0.638108 1.469298 Vib (Bot) 2 0.174329D+01 0.241369 0.555772 Vib (Bot) 3 0.100497D+01 0.002154 0.004961 Vib (Bot) 4 0.934879D+00 -0.029245 -0.067339 Vib (Bot) 5 0.586065D+00 -0.232054 -0.534325 Vib (Bot) 6 0.562763D+00 -0.249674 -0.574896 Vib (Bot) 7 0.523129D+00 -0.281391 -0.647926 Vib (Bot) 8 0.509317D+00 -0.293011 -0.674684 Vib (Bot) 9 0.369697D+00 -0.432154 -0.995071 Vib (Bot) 10 0.364949D+00 -0.437768 -1.007998 Vib (Bot) 11 0.320138D+00 -0.494663 -1.139003 Vib (Bot) 12 0.291349D+00 -0.535587 -1.233234 Vib (Bot) 13 0.280645D+00 -0.551842 -1.270664 Vib (Bot) 14 0.260054D+00 -0.584937 -1.346867 Vib (Bot) 15 0.249948D+00 -0.602150 -1.386501 Vib (V=0) 0.149863D+03 2.175693 5.009719 Vib (V=0) 1 0.487485D+01 0.687961 1.584090 Vib (V=0) 2 0.231357D+01 0.364283 0.838793 Vib (V=0) 3 0.162248D+01 0.210180 0.483958 Vib (V=0) 4 0.156019D+01 0.193177 0.444806 Vib (V=0) 5 0.127037D+01 0.103931 0.239309 Vib (V=0) 6 0.125280D+01 0.097880 0.225378 Vib (V=0) 7 0.122365D+01 0.087656 0.201835 Vib (V=0) 8 0.121373D+01 0.084121 0.193695 Vib (V=0) 9 0.112183D+01 0.049928 0.114964 Vib (V=0) 10 0.111902D+01 0.048838 0.112455 Vib (V=0) 11 0.109371D+01 0.038901 0.089573 Vib (V=0) 12 0.107869D+01 0.032897 0.075749 Vib (V=0) 13 0.107338D+01 0.030752 0.070810 Vib (V=0) 14 0.106358D+01 0.026772 0.061645 Vib (V=0) 15 0.105899D+01 0.024893 0.057319 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.803296D+08 7.904876 18.201649 Rotational 0.776398D+06 5.890084 13.562421 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013118 0.000062779 -0.000007830 2 6 -0.000001713 0.000022296 0.000034088 3 6 -0.000016881 -0.000015358 0.000028370 4 6 -0.000023335 0.000003043 -0.000018112 5 6 -0.000005400 -0.000007385 -0.000035039 6 6 0.000024661 0.000004963 0.000002415 7 6 0.000018511 -0.000029791 -0.000018611 8 7 0.000012657 0.000008359 0.000024722 9 1 -0.000003080 -0.000008776 -0.000004185 10 1 -0.000003566 0.000008723 -0.000008945 11 1 -0.000002718 0.000000780 0.000000804 12 1 0.000001743 0.000002612 0.000005660 13 1 0.000003250 -0.000000136 0.000002506 14 1 0.000002986 0.000007923 -0.000006322 15 9 0.000010903 -0.000031608 0.000010954 16 9 -0.000001888 -0.000018836 -0.000006831 17 9 -0.000003013 -0.000009589 -0.000003642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062779 RMS 0.000016932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034016 RMS 0.000009347 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 --- 0.00288 0.00636 0.01194 0.01404 0.01566 Eigenvalues --- 0.01699 0.01883 0.02103 0.02363 0.02699 Eigenvalues --- 0.02828 0.02964 0.11015 0.11768 0.11807 Eigenvalues --- 0.12358 0.12524 0.12697 0.13224 0.15353 Eigenvalues --- 0.19137 0.19367 0.19623 0.21278 0.23047 Eigenvalues --- 0.23417 0.24105 0.27038 0.31213 0.33163 Eigenvalues --- 0.34764 0.35229 0.35593 0.36015 0.36209 Eigenvalues --- 0.39044 0.39353 0.44090 0.45146 0.46327 Eigenvalues --- 0.46973 0.47169 0.49140 0.50472 0.51212 Angle between quadratic step and forces= 69.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038630 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83039 0.00001 0.00000 0.00002 0.00002 2.83042 R2 2.58416 -0.00003 0.00000 -0.00017 -0.00017 2.58398 R3 2.56209 0.00002 0.00000 0.00015 0.00015 2.56224 R4 2.54051 -0.00000 0.00000 -0.00000 -0.00000 2.54051 R5 2.63450 -0.00002 0.00000 -0.00001 -0.00001 2.63449 R6 2.66633 -0.00003 0.00000 -0.00007 -0.00007 2.66625 R7 2.61909 -0.00003 0.00000 -0.00008 -0.00008 2.61901 R8 2.04354 0.00001 0.00000 0.00002 0.00002 2.04356 R9 2.63182 -0.00002 0.00000 -0.00003 -0.00003 2.63180 R10 2.04459 0.00000 0.00000 0.00001 0.00001 2.04460 R11 2.61481 -0.00003 0.00000 -0.00008 -0.00008 2.61473 R12 2.04785 0.00001 0.00000 0.00002 0.00002 2.04787 R13 2.65117 -0.00001 0.00000 0.00001 0.00001 2.65118 R14 2.04950 0.00000 0.00000 0.00001 0.00001 2.04951 R15 2.61758 -0.00001 0.00000 -0.00006 -0.00006 2.61752 R16 1.90485 0.00000 0.00000 -0.00001 -0.00001 1.90483 R17 1.90516 0.00000 0.00000 -0.00001 -0.00001 1.90516 A1 1.95771 0.00001 0.00000 0.00011 0.00011 1.95782 A2 1.96620 -0.00001 0.00000 -0.00011 -0.00011 1.96609 A3 1.97197 0.00001 0.00000 0.00002 0.00002 1.97199 A4 1.83931 -0.00000 0.00000 -0.00002 -0.00002 1.83929 A5 1.85593 0.00000 0.00000 0.00006 0.00006 1.85599 A6 1.86337 -0.00001 0.00000 -0.00007 -0.00007 1.86330 A7 2.08563 0.00001 0.00000 0.00000 0.00000 2.08563 A8 2.09850 -0.00001 0.00000 -0.00002 -0.00002 2.09848 A9 2.09892 0.00000 0.00000 0.00001 0.00001 2.09893 A10 2.11425 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A11 2.07403 -0.00000 0.00000 -0.00004 -0.00004 2.07399 A12 2.09491 0.00000 0.00000 0.00004 0.00004 2.09495 A13 2.07512 -0.00000 0.00000 -0.00001 -0.00001 2.07511 A14 2.09953 0.00000 0.00000 0.00002 0.00002 2.09955 A15 2.10853 -0.00000 0.00000 -0.00001 -0.00001 2.10852 A16 2.10555 0.00000 0.00000 0.00002 0.00002 2.10556 A17 2.09604 -0.00000 0.00000 -0.00002 -0.00002 2.09602 A18 2.08159 -0.00000 0.00000 0.00000 0.00000 2.08160 A19 2.11681 -0.00000 0.00000 -0.00001 -0.00001 2.11680 A20 2.09412 0.00000 0.00000 0.00002 0.00002 2.09415 A21 2.07225 0.00000 0.00000 -0.00002 -0.00002 2.07223 A22 2.05572 -0.00000 0.00000 -0.00002 -0.00002 2.05570 A23 2.13952 0.00000 0.00000 0.00011 0.00011 2.13963 A24 2.08688 -0.00000 0.00000 -0.00009 -0.00009 2.08679 A25 2.05356 0.00000 0.00000 0.00011 0.00011 2.05367 A26 2.01682 0.00001 0.00000 0.00016 0.00016 2.01698 A27 1.97395 -0.00001 0.00000 0.00000 0.00000 1.97395 D1 -2.20809 -0.00001 0.00000 -0.00054 -0.00054 -2.20863 D2 0.95143 -0.00001 0.00000 -0.00024 -0.00024 0.95119 D3 2.00309 -0.00001 0.00000 -0.00052 -0.00052 2.00257 D4 -1.12058 -0.00000 0.00000 -0.00022 -0.00022 -1.12080 D5 -0.11050 0.00001 0.00000 -0.00036 -0.00036 -0.11086 D6 3.04901 0.00001 0.00000 -0.00006 -0.00006 3.04895 D7 -3.12129 0.00000 0.00000 0.00009 0.00009 -3.12120 D8 0.02072 0.00000 0.00000 0.00033 0.00033 0.02105 D9 0.00238 -0.00000 0.00000 -0.00021 -0.00021 0.00217 D10 -3.13879 0.00000 0.00000 0.00002 0.00002 -3.13877 D11 3.12068 0.00000 0.00000 0.00000 0.00000 3.12069 D12 0.02913 -0.00000 0.00000 -0.00022 -0.00022 0.02891 D13 -0.00285 0.00000 0.00000 0.00031 0.00031 -0.00254 D14 -3.09441 -0.00000 0.00000 0.00009 0.00009 -3.09432 D15 0.00025 -0.00000 0.00000 0.00003 0.00003 0.00028 D16 -3.14091 0.00000 0.00000 0.00005 0.00005 -3.14087 D17 3.14141 -0.00000 0.00000 -0.00021 -0.00021 3.14120 D18 0.00026 -0.00000 0.00000 -0.00019 -0.00019 0.00006 D19 -0.00234 -0.00000 0.00000 0.00004 0.00004 -0.00229 D20 -3.14045 0.00000 0.00000 0.00009 0.00009 -3.14036 D21 3.13882 -0.00000 0.00000 0.00003 0.00003 3.13885 D22 0.00071 0.00000 0.00000 0.00007 0.00007 0.00078 D23 0.00182 0.00000 0.00000 0.00006 0.00006 0.00188 D24 3.14072 0.00000 0.00000 -0.00006 -0.00006 3.14067 D25 3.13996 0.00000 0.00000 0.00002 0.00002 3.13998 D26 -0.00432 -0.00000 0.00000 -0.00010 -0.00010 -0.00442 D27 0.00079 -0.00000 0.00000 -0.00024 -0.00024 0.00055 D28 3.09391 0.00000 0.00000 -0.00002 -0.00002 3.09389 D29 -3.13815 -0.00000 0.00000 -0.00012 -0.00012 -3.13827 D30 -0.04503 0.00000 0.00000 0.00010 0.00010 -0.04493 D31 -0.44926 0.00001 0.00000 0.00168 0.00168 -0.44758 D32 -2.85548 0.00001 0.00000 0.00131 0.00131 -2.85417 D33 2.74324 0.00001 0.00000 0.00145 0.00145 2.74469 D34 0.33701 0.00000 0.00000 0.00108 0.00108 0.33809 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002131 0.001800 NO RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-4.393820D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4978 -DE/DX = 0.0 ! ! R2 R(1,15) 1.3674 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3559 -DE/DX = 0.0 ! ! R4 R(1,17) 1.3444 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3941 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4109 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3859 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0814 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3927 -DE/DX = 0.0 ! ! R10 R(4,13) 1.082 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3837 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0837 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4029 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0846 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3851 -DE/DX = 0.0 ! ! R16 R(8,9) 1.008 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0082 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.1748 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.6487 -DE/DX = 0.0 ! ! A3 A(2,1,17) 112.9868 -DE/DX = 0.0 ! ! A4 A(15,1,16) 105.3838 -DE/DX = 0.0 ! ! A5 A(15,1,17) 106.3402 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.7591 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4978 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.2339 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.26 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1376 -DE/DX = 0.0 ! ! A11 A(2,3,14) 118.8306 -DE/DX = 0.0 ! ! A12 A(4,3,14) 120.0318 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.8953 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.2954 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.8093 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.64 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.0929 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.2668 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.2839 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9858 -DE/DX = 0.0 ! ! A21 A(7,6,11) 118.7301 -DE/DX = 0.0 ! ! A22 A(2,7,6) 117.783 -DE/DX = 0.0 ! ! A23 A(2,7,8) 122.5917 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5643 -DE/DX = 0.0 ! ! A25 A(7,8,9) 117.6668 -DE/DX = 0.0 ! ! A26 A(7,8,10) 115.5647 -DE/DX = 0.0 ! ! A27 A(9,8,10) 113.0988 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -126.5449 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 54.4992 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 114.7387 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -64.2172 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -6.352 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 174.6921 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.8315 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) 1.2061 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.1241 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) -179.8383 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.8022 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 1.6565 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.1457 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -177.2914 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0158 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -179.9584 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 179.9778 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 0.0036 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1314 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -179.9295 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 179.8427 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0445 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1077 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.9469 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.9076 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -0.2533 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0317 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 177.267 -DE/DX = 0.0 ! ! D29 D(11,6,7,2) -179.8095 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -2.5742 -DE/DX = 0.0 ! ! D31 D(2,7,8,9) -25.6443 -DE/DX = 0.0 ! ! D32 D(2,7,8,10) -163.5319 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 157.259 -DE/DX = 0.0 ! ! D34 D(6,7,8,10) 19.3713 -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 0.112710D+01 0.286479D+01 0.955591D+01 x -0.522793D+00 -0.132881D+01 -0.443242D+01 y 0.341801D+00 0.868770D+00 0.289791D+01 z 0.938192D+00 0.238465D+01 0.795432D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.926762D+02 0.137332D+02 0.152802D+02 aniso 0.516675D+02 0.765634D+01 0.851883D+01 xx 0.109025D+03 0.161558D+02 0.179758D+02 yx -0.117347D+01 -0.173890D+00 -0.193478D+00 yy 0.590182D+02 0.874559D+01 0.973078D+01 zx 0.618681D+01 0.916791D+00 0.102007D+01 zy 0.558951D+00 0.828279D-01 0.921585D-01 zz 0.109985D+03 0.162982D+02 0.181341D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02560419 0.02841942 -0.03153485 6 1.32489932 -0.75977390 2.35628819 6 3.94538179 -1.03023277 2.37874912 6 5.20898750 -1.79986887 4.53990149 6 3.81641231 -2.30681559 6.71480956 6 1.21500382 -2.04254309 6.72327560 6 -0.09681507 -1.26445803 4.55476846 7 -2.71019785 -1.12549459 4.60635278 1 -3.55983318 0.02115055 3.34469823 1 -3.49461603 -1.04035765 6.34044881 1 0.15020485 -2.44418609 8.42777878 1 4.76710003 -2.90900379 8.42573140 1 7.24371180 -2.00013034 4.52881440 1 4.99241013 -0.62710647 0.67074791 9 -1.49339423 2.08931750 0.31948263 9 -1.50998831 -1.79620733 -0.96802190 9 1.64801576 0.64421551 -1.88700906 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.112710D+01 0.286479D+01 0.955591D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.112710D+01 0.286479D+01 0.955591D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.926762D+02 0.137332D+02 0.152802D+02 aniso 0.516675D+02 0.765634D+01 0.851883D+01 xx 0.113883D+03 0.168758D+02 0.187768D+02 yx -0.597418D+01 -0.885283D+00 -0.985010D+00 yy 0.632189D+02 0.936807D+01 0.104234D+02 zx 0.226284D+01 0.335318D+00 0.373091D+00 zy -0.125005D+02 -0.185239D+01 -0.206106D+01 zz 0.100926D+03 0.149558D+02 0.166405D+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 ortho-trifluoromethylaniline\\0,1\C,0.0208531 125,0.0102636019,-0.0121666755\C,0.009563042,0.0500742574,1.4850402048 \C,1.2169455578,0.0241906169,2.1815443985\C,1.2453779977,0.0355032263, 3.5671678997\C,0.0405500323,0.0731561692,4.2647246304\C,-1.1657665317, 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IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 59 minutes 39.9 seconds. Elapsed time: 0 days 0 hours 59 minutes 53.1 seconds. File lengths (MBytes): RWF= 179 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 12:19:25 2024.