Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198781/Gau-1502279.inp" -scrdir="/scratch/webmo-1704971/198781/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1502280. 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 17-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- C7H7O3NF(+1) arenium B conformer 2 ---------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 F 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 4 A10 3 D9 0 N 4 B12 5 A11 6 D10 0 O 13 B13 4 A12 5 D11 0 O 13 B14 4 A13 5 D12 0 H 4 B15 5 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.47447 B2 1.28333 B3 1.49876 B4 1.4837 B5 1.34604 B6 1.4286 B7 1.40385 B8 1.33494 B9 1.08543 B10 1.08177 B11 1.08278 B12 1.6005 B13 1.20369 B14 1.20687 B15 1.09468 B16 1.0841 B17 1.08612 B18 1.08622 A1 125.61793 A2 113.49374 A3 117.47642 A4 120.73258 A5 119.90131 A6 118.10871 A7 119.81216 A8 117.22386 A9 118.89086 A10 116.74484 A11 106.7645 A12 113.85371 A13 116.83362 A14 110.7434 A15 103.54403 A16 108.9276 A17 109.14545 D1 0. D2 178.28017 D3 0.26034 D4 0.72663 D5 -1.15262 D6 -179.60966 D7 179.92413 D8 179.59204 D9 179.61458 D10 -123.67775 D11 -68.22343 D12 110.36238 D13 125.99147 D14 -177.2902 D15 -58.65164 D16 63.86113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4745 estimate D2E/DX2 ! ! R2 R(1,17) 1.0841 estimate D2E/DX2 ! ! R3 R(1,18) 1.0861 estimate D2E/DX2 ! ! R4 R(1,19) 1.0862 estimate D2E/DX2 ! ! R5 R(2,3) 1.2833 estimate D2E/DX2 ! ! R6 R(3,4) 1.4988 estimate D2E/DX2 ! ! R7 R(3,8) 1.4039 estimate D2E/DX2 ! ! R8 R(4,5) 1.4837 estimate D2E/DX2 ! ! R9 R(4,13) 1.6005 estimate D2E/DX2 ! ! R10 R(4,16) 1.0947 estimate D2E/DX2 ! ! R11 R(5,6) 1.346 estimate D2E/DX2 ! ! R12 R(5,12) 1.0828 estimate D2E/DX2 ! ! R13 R(6,7) 1.4286 estimate D2E/DX2 ! ! R14 R(6,11) 1.0818 estimate D2E/DX2 ! ! R15 R(7,8) 1.3721 estimate D2E/DX2 ! ! R16 R(7,10) 1.0854 estimate D2E/DX2 ! ! R17 R(8,9) 1.3349 estimate D2E/DX2 ! ! R18 R(13,14) 1.2037 estimate D2E/DX2 ! ! R19 R(13,15) 1.2069 estimate D2E/DX2 ! ! A1 A(2,1,17) 103.544 estimate D2E/DX2 ! ! A2 A(2,1,18) 108.9276 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.1455 estimate D2E/DX2 ! ! A4 A(17,1,18) 111.3949 estimate D2E/DX2 ! ! A5 A(17,1,19) 111.4893 estimate D2E/DX2 ! ! A6 A(18,1,19) 111.9576 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.6179 estimate D2E/DX2 ! ! A8 A(2,3,4) 113.4937 estimate D2E/DX2 ! ! A9 A(2,3,8) 128.3947 estimate D2E/DX2 ! ! A10 A(4,3,8) 118.1087 estimate D2E/DX2 ! ! A11 A(3,4,5) 117.4764 estimate D2E/DX2 ! ! A12 A(3,4,13) 109.9493 estimate D2E/DX2 ! ! A13 A(3,4,16) 108.73 estimate D2E/DX2 ! ! A14 A(5,4,13) 106.7645 estimate D2E/DX2 ! ! A15 A(5,4,16) 110.7434 estimate D2E/DX2 ! ! A16 A(13,4,16) 102.0607 estimate D2E/DX2 ! ! A17 A(4,5,6) 120.7326 estimate D2E/DX2 ! ! A18 A(4,5,12) 116.7448 estimate D2E/DX2 ! ! A19 A(6,5,12) 122.5193 estimate D2E/DX2 ! ! A20 A(5,6,7) 119.9013 estimate D2E/DX2 ! ! A21 A(5,6,11) 121.2061 estimate D2E/DX2 ! ! A22 A(7,6,11) 118.8909 estimate D2E/DX2 ! ! A23 A(6,7,8) 122.9468 estimate D2E/DX2 ! ! A24 A(6,7,10) 119.8293 estimate D2E/DX2 ! ! A25 A(8,7,10) 117.2239 estimate D2E/DX2 ! ! A26 A(3,8,7) 120.8196 estimate D2E/DX2 ! ! A27 A(3,8,9) 119.8122 estimate D2E/DX2 ! ! A28 A(7,8,9) 119.3648 estimate D2E/DX2 ! ! A29 A(4,13,14) 113.8537 estimate D2E/DX2 ! ! A30 A(4,13,15) 116.8336 estimate D2E/DX2 ! ! A31 A(14,13,15) 129.2943 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -177.2902 estimate D2E/DX2 ! ! D2 D(18,1,2,3) -58.6516 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 63.8611 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 179.3616 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 178.2802 estimate D2E/DX2 ! ! D7 D(2,3,4,13) -59.4014 estimate D2E/DX2 ! ! D8 D(2,3,4,16) 51.5629 estimate D2E/DX2 ! ! D9 D(8,3,4,5) -1.1526 estimate D2E/DX2 ! ! D10 D(8,3,4,13) 121.1658 estimate D2E/DX2 ! ! D11 D(8,3,4,16) -127.8699 estimate D2E/DX2 ! ! D12 D(2,3,8,7) -178.2698 estimate D2E/DX2 ! ! D13 D(2,3,8,9) 1.0541 estimate D2E/DX2 ! ! D14 D(4,3,8,7) 1.0665 estimate D2E/DX2 ! ! D15 D(4,3,8,9) -179.6097 estimate D2E/DX2 ! ! D16 D(3,4,5,6) 0.2603 estimate D2E/DX2 ! ! D17 D(3,4,5,12) 179.6146 estimate D2E/DX2 ! ! D18 D(13,4,5,6) -123.6778 estimate D2E/DX2 ! ! D19 D(13,4,5,12) 55.6765 estimate D2E/DX2 ! ! D20 D(16,4,5,6) 125.9915 estimate D2E/DX2 ! ! D21 D(16,4,5,12) -54.6543 estimate D2E/DX2 ! ! D22 D(3,4,13,14) 163.3168 estimate D2E/DX2 ! ! D23 D(3,4,13,15) -18.0974 estimate D2E/DX2 ! ! D24 D(5,4,13,14) -68.2234 estimate D2E/DX2 ! ! D25 D(5,4,13,15) 110.3624 estimate D2E/DX2 ! ! D26 D(16,4,13,14) 48.0476 estimate D2E/DX2 ! ! D27 D(16,4,13,15) -133.3665 estimate D2E/DX2 ! ! D28 D(4,5,6,7) 0.7266 estimate D2E/DX2 ! ! D29 D(4,5,6,11) -179.7515 estimate D2E/DX2 ! ! D30 D(12,5,6,7) -178.5895 estimate D2E/DX2 ! ! D31 D(12,5,6,11) 0.9324 estimate D2E/DX2 ! ! D32 D(5,6,7,8) -0.875 estimate D2E/DX2 ! ! D33 D(5,6,7,10) 179.127 estimate D2E/DX2 ! ! D34 D(11,6,7,8) 179.592 estimate D2E/DX2 ! ! D35 D(11,6,7,10) -0.406 estimate D2E/DX2 ! ! D36 D(6,7,8,3) -0.0739 estimate D2E/DX2 ! ! D37 D(6,7,8,9) -179.4007 estimate D2E/DX2 ! ! D38 D(10,7,8,3) 179.9241 estimate D2E/DX2 ! ! D39 D(10,7,8,9) 0.5973 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.474472 3 6 0 1.043246 0.000000 2.221857 4 6 0 2.329440 0.000000 1.452442 5 6 0 3.592361 0.039506 2.230146 6 6 0 3.570978 0.068588 3.575706 7 6 0 2.321966 0.045822 4.268773 8 6 0 1.111294 0.012258 3.624006 9 9 0 -0.013363 0.004761 4.343133 10 1 0 2.306471 0.054974 5.354050 11 1 0 4.486980 0.101486 4.150239 12 1 0 4.514490 0.032590 1.662654 13 7 0 2.404926 -1.294974 0.514917 14 8 0 3.232919 -1.218262 -0.355382 15 8 0 1.661432 -2.206662 0.784311 16 1 0 2.300245 0.812042 0.718919 17 1 0 -1.052776 0.049828 -0.253889 18 1 0 0.534491 0.877415 -0.352309 19 1 0 0.452063 -0.921193 -0.356244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.474472 0.000000 3 C 2.454590 1.283334 0.000000 4 C 2.745155 2.329544 1.498764 0.000000 5 C 4.228495 3.671193 2.549435 1.483696 0.000000 6 C 5.053936 4.143884 2.868282 2.460564 1.346045 7 C 4.859635 3.633420 2.413937 2.816714 2.402071 8 C 3.790586 2.419839 1.403853 2.489924 2.845924 9 F 4.343156 2.868696 2.369865 3.720867 4.179375 10 H 5.829982 4.513752 3.377779 3.902064 3.378244 11 H 6.112919 5.225229 3.948197 3.455921 2.119185 12 H 4.811040 4.518528 3.516149 2.195381 1.082782 13 N 2.779526 2.895060 2.538656 1.600503 2.476459 14 O 3.473072 3.909514 3.594578 2.359802 2.897608 15 O 2.871386 2.847110 2.705189 2.400414 3.296088 16 H 2.543105 2.553703 2.120915 1.094678 2.133115 17 H 1.084103 2.024365 3.244243 3.788592 5.267621 18 H 1.086121 2.095869 2.766770 2.692363 4.089221 19 H 1.086217 2.098685 2.800839 2.764866 4.180170 6 7 8 9 10 6 C 0.000000 7 C 1.428598 0.000000 8 C 2.460803 1.372071 0.000000 9 F 3.666132 2.336874 1.334936 0.000000 10 H 2.182125 1.085426 2.103170 2.531029 0.000000 11 H 1.081771 2.168971 3.417621 4.505514 2.491173 12 H 2.133373 3.405759 3.927984 5.261863 4.301425 13 N 3.547875 3.986986 3.612309 4.710910 5.024865 14 O 4.150148 4.879607 4.674506 5.840393 5.922589 15 O 4.076152 4.201364 3.645562 4.512266 5.139415 16 H 3.213833 3.631670 3.239257 4.374861 4.696555 17 H 6.003770 5.642993 4.441022 4.713282 6.537090 18 H 5.030284 5.024043 4.110021 4.807166 6.031488 19 H 5.115421 5.081578 4.141051 4.812292 6.082696 11 12 13 14 15 11 H 0.000000 12 H 2.488691 0.000000 13 N 4.415950 2.744083 0.000000 14 O 4.859530 2.698060 1.203694 0.000000 15 O 4.963943 3.731712 1.206868 2.178396 0.000000 16 H 4.130455 2.530033 2.119456 2.479142 3.086249 17 H 7.077281 5.887944 3.788834 4.470519 3.679203 18 H 6.041288 4.540286 2.994976 3.416633 3.474684 19 H 6.134722 4.635619 2.170785 2.796679 2.101397 16 17 18 19 16 H 0.000000 17 H 3.573524 0.000000 18 H 2.066322 1.792765 0.000000 19 H 2.752427 1.793850 1.800500 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562600 2.001481 -0.669285 2 8 0 -0.152095 1.796223 -0.291906 3 6 0 0.445404 0.662647 -0.221559 4 6 0 -0.435448 -0.499532 -0.567587 5 6 0 0.176937 -1.850872 -0.552860 6 6 0 1.474345 -2.014696 -0.233907 7 6 0 2.271856 -0.880450 0.110119 8 6 0 1.782355 0.401310 0.117657 9 9 0 2.594897 1.410461 0.439284 10 1 0 3.314254 -1.015487 0.380900 11 1 0 1.929658 -2.995937 -0.224621 12 1 0 -0.471618 -2.682449 -0.798366 13 7 0 -1.688778 -0.549805 0.426518 14 8 0 -2.593932 -1.239466 0.034165 15 8 0 -1.592343 0.071583 1.456619 16 1 0 -0.915652 -0.301956 -1.531272 17 1 0 -1.673550 3.079852 -0.660043 18 1 0 -1.724029 1.595077 -1.663486 19 1 0 -2.201826 1.529341 0.071215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3759770 0.8895205 0.6231411 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 734.8256574991 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.30D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -650.978440654 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.87837 -19.40575 -19.35928 -19.35713 -14.74960 Alpha occ. eigenvalues -- -10.50388 -10.47554 -10.45096 -10.42121 -10.41968 Alpha occ. eigenvalues -- -10.40313 -10.38848 -1.43913 -1.42105 -1.32383 Alpha occ. eigenvalues -- -1.27321 -1.08803 -1.00580 -0.98631 -0.93542 Alpha occ. eigenvalues -- -0.87740 -0.82995 -0.81575 -0.77022 -0.75276 Alpha occ. eigenvalues -- -0.73768 -0.73253 -0.72805 -0.70308 -0.69160 Alpha occ. eigenvalues -- -0.68284 -0.65841 -0.64656 -0.64330 -0.60803 Alpha occ. eigenvalues -- -0.59591 -0.58298 -0.57327 -0.54760 -0.53971 Alpha occ. eigenvalues -- -0.51216 -0.49884 -0.49511 -0.44965 Alpha virt. eigenvalues -- -0.32562 -0.26096 -0.20573 -0.15365 -0.14886 Alpha virt. eigenvalues -- -0.14143 -0.12078 -0.10916 -0.09562 -0.09435 Alpha virt. eigenvalues -- -0.08309 -0.07833 -0.06501 -0.06282 -0.05645 Alpha virt. eigenvalues -- -0.04852 -0.04490 -0.03617 -0.03112 -0.02669 Alpha virt. eigenvalues -- -0.01781 -0.00888 -0.00364 0.00226 0.00739 Alpha virt. eigenvalues -- 0.01031 0.01510 0.01952 0.02182 0.02463 Alpha virt. eigenvalues -- 0.03626 0.04356 0.04982 0.05611 0.06200 Alpha virt. eigenvalues -- 0.06924 0.07160 0.07607 0.08091 0.08696 Alpha virt. eigenvalues -- 0.08837 0.09662 0.10232 0.11047 0.11349 Alpha virt. eigenvalues -- 0.12009 0.12265 0.13141 0.14347 0.14741 Alpha virt. eigenvalues -- 0.15054 0.15456 0.16955 0.17501 0.17942 Alpha virt. eigenvalues -- 0.18664 0.19089 0.19965 0.20408 0.21505 Alpha virt. eigenvalues -- 0.22346 0.22894 0.24274 0.24868 0.25518 Alpha virt. eigenvalues -- 0.27225 0.27635 0.27978 0.29896 0.30857 Alpha virt. eigenvalues -- 0.31126 0.31821 0.33443 0.34099 0.34685 Alpha virt. eigenvalues -- 0.35701 0.36724 0.37325 0.37972 0.39568 Alpha virt. eigenvalues -- 0.40292 0.40511 0.42759 0.43946 0.44138 Alpha virt. eigenvalues -- 0.45348 0.46940 0.48273 0.48326 0.49478 Alpha virt. eigenvalues -- 0.49939 0.50335 0.51002 0.52207 0.53602 Alpha virt. eigenvalues -- 0.54131 0.56752 0.57310 0.58254 0.58546 Alpha virt. eigenvalues -- 0.59239 0.60830 0.61682 0.63216 0.64988 Alpha virt. eigenvalues -- 0.67069 0.67241 0.68824 0.69356 0.70462 Alpha virt. eigenvalues -- 0.75428 0.75553 0.79291 0.80707 0.81375 Alpha virt. eigenvalues -- 0.82935 0.85471 0.85776 0.87473 0.88186 Alpha virt. eigenvalues -- 0.90384 0.92562 0.93704 0.95456 0.97188 Alpha virt. eigenvalues -- 0.97815 0.98969 0.99520 1.00899 1.00995 Alpha virt. eigenvalues -- 1.01974 1.04167 1.05045 1.06148 1.08700 Alpha virt. eigenvalues -- 1.08943 1.09938 1.11450 1.11990 1.13416 Alpha virt. eigenvalues -- 1.14436 1.15389 1.19009 1.19695 1.21591 Alpha virt. eigenvalues -- 1.22397 1.24109 1.26614 1.27142 1.28742 Alpha virt. eigenvalues -- 1.29090 1.31602 1.33542 1.34914 1.35721 Alpha virt. eigenvalues -- 1.40368 1.42011 1.42809 1.44159 1.45421 Alpha virt. eigenvalues -- 1.47238 1.49589 1.50497 1.53311 1.54182 Alpha virt. eigenvalues -- 1.56177 1.58741 1.60608 1.62771 1.66454 Alpha virt. eigenvalues -- 1.68490 1.70108 1.70894 1.72981 1.77006 Alpha virt. eigenvalues -- 1.78917 1.85469 1.86566 1.90148 1.92655 Alpha virt. eigenvalues -- 1.93433 1.96900 1.98787 1.99839 2.02880 Alpha virt. eigenvalues -- 2.04645 2.06448 2.09568 2.10609 2.11796 Alpha virt. eigenvalues -- 2.17051 2.18892 2.21628 2.22515 2.24932 Alpha virt. eigenvalues -- 2.29825 2.33222 2.36837 2.40515 2.42251 Alpha virt. eigenvalues -- 2.42936 2.46113 2.48129 2.49397 2.52828 Alpha virt. eigenvalues -- 2.53736 2.56500 2.57954 2.58954 2.65399 Alpha virt. eigenvalues -- 2.65674 2.69093 2.70554 2.73305 2.75051 Alpha virt. eigenvalues -- 2.77730 2.81962 2.86070 2.86935 2.88936 Alpha virt. eigenvalues -- 2.94509 2.96552 2.98486 3.01971 3.03472 Alpha virt. eigenvalues -- 3.04233 3.06665 3.07020 3.09258 3.13771 Alpha virt. eigenvalues -- 3.14805 3.18269 3.20027 3.20632 3.22351 Alpha virt. eigenvalues -- 3.25461 3.26756 3.27397 3.29758 3.31317 Alpha virt. eigenvalues -- 3.36243 3.36899 3.38830 3.40009 3.42829 Alpha virt. eigenvalues -- 3.44162 3.46888 3.47148 3.51790 3.54047 Alpha virt. eigenvalues -- 3.54952 3.59416 3.60896 3.63295 3.65873 Alpha virt. eigenvalues -- 3.68285 3.70046 3.74523 3.79082 3.80475 Alpha virt. eigenvalues -- 3.84698 3.88972 3.92507 4.00242 4.08592 Alpha virt. eigenvalues -- 4.15062 4.24217 4.25144 4.28460 4.41675 Alpha virt. eigenvalues -- 4.45309 4.55883 4.65271 4.68541 4.78301 Alpha virt. eigenvalues -- 4.80500 4.83864 4.89026 4.91494 4.94477 Alpha virt. eigenvalues -- 4.96423 5.11947 5.19925 5.27813 5.77141 Alpha virt. eigenvalues -- 5.80581 6.16783 6.17404 6.32062 6.55653 Alpha virt. eigenvalues -- 6.59600 6.61725 6.63910 6.64796 6.77063 Alpha virt. eigenvalues -- 6.78779 6.81237 6.83276 6.84312 6.85951 Alpha virt. eigenvalues -- 6.99452 7.09637 7.10680 7.20870 7.33178 Alpha virt. eigenvalues -- 8.90968 8.97629 9.10142 9.36595 9.56751 Alpha virt. eigenvalues -- 23.50538 23.69141 23.76108 23.80817 23.83567 Alpha virt. eigenvalues -- 23.89000 24.04566 35.37854 49.75049 49.83356 Alpha virt. eigenvalues -- 49.85797 66.68384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002915 0.170300 -0.066816 -0.243325 -0.032995 -0.001738 2 O 0.170300 8.159187 0.374782 0.188031 -0.010356 -0.004971 3 C -0.066816 0.374782 10.135408 -1.585072 1.127376 -1.378867 4 C -0.243325 0.188031 -1.585072 8.669141 -1.765316 0.526281 5 C -0.032995 -0.010356 1.127376 -1.765316 8.428732 -0.687497 6 C -0.001738 -0.004971 -1.378867 0.526281 -0.687497 6.283992 7 C 0.059661 -0.045695 0.556685 -1.356585 0.980129 -0.261564 8 C 0.009386 -0.437197 -3.732948 1.046680 -1.897542 1.202380 9 F 0.004543 0.012050 -0.160731 -0.056362 0.008278 -0.018404 10 H 0.000093 0.000360 -0.020089 0.020677 0.004463 -0.020435 11 H 0.000191 0.000137 -0.000152 0.022301 -0.042357 0.422223 12 H 0.000204 -0.000254 0.012526 -0.019712 0.385449 -0.039244 13 N 0.042522 -0.027948 0.119496 -0.068861 -0.159001 0.003220 14 O -0.012421 -0.000534 0.034687 0.027679 -0.076974 0.047914 15 O 0.016314 0.016142 0.213702 -0.182573 0.087260 -0.023938 16 H 0.004667 -0.009425 -0.120989 0.456585 0.002039 0.033593 17 H 0.410381 -0.040599 0.004492 -0.001495 0.000440 -0.000231 18 H 0.391512 -0.013868 -0.050114 0.035257 0.037658 0.001314 19 H 0.395052 -0.018180 0.018040 -0.058086 -0.003717 0.000829 7 8 9 10 11 12 1 C 0.059661 0.009386 0.004543 0.000093 0.000191 0.000204 2 O -0.045695 -0.437197 0.012050 0.000360 0.000137 -0.000254 3 C 0.556685 -3.732948 -0.160731 -0.020089 -0.000152 0.012526 4 C -1.356585 1.046680 -0.056362 0.020677 0.022301 -0.019712 5 C 0.980129 -1.897542 0.008278 0.004463 -0.042357 0.385449 6 C -0.261564 1.202380 -0.018404 -0.020435 0.422223 -0.039244 7 C 6.834152 -1.198470 -0.192141 0.427421 -0.055454 0.022514 8 C -1.198470 10.945934 0.441416 -0.061723 0.007781 -0.008500 9 F -0.192141 0.441416 9.259755 -0.003812 -0.000217 0.000072 10 H 0.427421 -0.061723 -0.003812 0.474040 -0.003780 -0.000193 11 H -0.055454 0.007781 -0.000217 -0.003780 0.498459 -0.004595 12 H 0.022514 -0.008500 0.000072 -0.000193 -0.004595 0.471209 13 N -0.011506 -0.017207 0.000648 -0.000156 -0.000682 0.000327 14 O -0.001147 0.020819 0.000025 -0.000014 0.000034 0.005029 15 O 0.045387 -0.139725 -0.000095 -0.000032 0.000117 -0.001484 16 H -0.007912 -0.019926 -0.000050 0.000004 -0.000225 -0.002342 17 H 0.000831 0.004449 -0.000025 0.000000 -0.000000 -0.000003 18 H 0.002111 -0.036899 0.000062 -0.000001 -0.000000 0.000080 19 H 0.002214 0.014592 0.000122 -0.000002 0.000001 0.000013 13 14 15 16 17 18 1 C 0.042522 -0.012421 0.016314 0.004667 0.410381 0.391512 2 O -0.027948 -0.000534 0.016142 -0.009425 -0.040599 -0.013868 3 C 0.119496 0.034687 0.213702 -0.120989 0.004492 -0.050114 4 C -0.068861 0.027679 -0.182573 0.456585 -0.001495 0.035257 5 C -0.159001 -0.076974 0.087260 0.002039 0.000440 0.037658 6 C 0.003220 0.047914 -0.023938 0.033593 -0.000231 0.001314 7 C -0.011506 -0.001147 0.045387 -0.007912 0.000831 0.002111 8 C -0.017207 0.020819 -0.139725 -0.019926 0.004449 -0.036899 9 F 0.000648 0.000025 -0.000095 -0.000050 -0.000025 0.000062 10 H -0.000156 -0.000014 -0.000032 0.000004 0.000000 -0.000001 11 H -0.000682 0.000034 0.000117 -0.000225 -0.000000 -0.000000 12 H 0.000327 0.005029 -0.001484 -0.002342 -0.000003 0.000080 13 N 6.247045 0.415648 0.199658 -0.021529 -0.005464 -0.014253 14 O 0.415648 7.700411 -0.038478 -0.018640 0.000112 0.000873 15 O 0.199658 -0.038478 7.971296 0.010282 0.001716 0.002971 16 H -0.021529 -0.018640 0.010282 0.485526 0.000365 0.007570 17 H -0.005464 0.000112 0.001716 0.000365 0.455135 -0.017264 18 H -0.014253 0.000873 0.002971 0.007570 -0.017264 0.492965 19 H 0.049224 -0.004415 -0.017703 -0.003223 -0.015918 -0.022401 19 1 C 0.395052 2 O -0.018180 3 C 0.018040 4 C -0.058086 5 C -0.003717 6 C 0.000829 7 C 0.002214 8 C 0.014592 9 F 0.000122 10 H -0.000002 11 H 0.000001 12 H 0.000013 13 N 0.049224 14 O -0.004415 15 O -0.017703 16 H -0.003223 17 H -0.015918 18 H -0.022401 19 H 0.449325 Mulliken charges: 1 1 C -0.150445 2 O -0.311964 3 C 0.518583 4 C 0.344756 5 C -0.386069 6 C -0.084858 7 C 0.199369 8 C -0.143301 9 F -0.295133 10 H 0.183179 11 H 0.156218 12 H 0.178904 13 N 0.248818 14 O -0.100610 15 O -0.160817 16 H 0.203630 17 H 0.203077 18 H 0.182429 19 H 0.214233 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.449295 2 O -0.311964 3 C 0.518583 4 C 0.548386 5 C -0.207165 6 C 0.071360 7 C 0.382548 8 C -0.143301 9 F -0.295133 13 N 0.248818 14 O -0.100610 15 O -0.160817 Electronic spatial extent (au): = 1780.4826 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5740 Y= -1.3677 Z= -3.3667 Tot= 3.9601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7665 YY= -48.8887 ZZ= -64.0186 XY= -14.5673 XZ= 5.0766 YZ= -1.9287 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1248 YY= 6.0025 ZZ= -9.1273 XY= -14.5673 XZ= 5.0766 YZ= -1.9287 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.0666 YYY= 2.7447 ZZZ= -0.5636 XYY= -5.4169 XXY= 0.5471 XXZ= -1.0977 XZZ= -3.3100 YZZ= 6.9086 YYZ= -7.5242 XYZ= 2.6952 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1047.3038 YYYY= -639.3859 ZZZZ= -197.4651 XXXY= -65.1195 XXXZ= 22.7245 YYYX= -46.4522 YYYZ= -0.1984 ZZZX= 15.4614 ZZZY= -3.6742 XXYY= -272.2448 XXZZ= -223.6337 YYZZ= -160.7109 XXYZ= -12.8876 YYXZ= 10.3787 ZZXY= 9.3218 N-N= 7.348256574991D+02 E-N=-2.979937600443D+03 KE= 6.487382612744D+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 -0.004558368 0.000750414 0.005270100 2 8 -0.022779232 -0.000397599 0.020378658 3 6 0.021342808 -0.001013747 -0.033845428 4 6 0.010454238 -0.002447967 0.009700593 5 6 0.003171096 -0.000095733 -0.000636109 6 6 0.000319632 0.000256950 -0.002224885 7 6 -0.001237030 -0.000082472 -0.001767871 8 6 -0.017432370 0.000918366 0.003694528 9 9 0.003681880 -0.000132532 -0.006325363 10 1 -0.000618238 -0.000153791 -0.000233528 11 1 0.000134100 0.000064464 -0.000138737 12 1 0.000394050 -0.000125083 0.000455609 13 7 0.011194498 0.001446478 0.007492911 14 8 -0.000642724 -0.000881980 -0.001719051 15 8 0.003282754 -0.006292311 0.002073198 16 1 0.002278030 0.000540822 0.001675065 17 1 0.000326307 0.000698545 -0.000123847 18 1 -0.000730663 0.002816701 -0.001417174 19 1 -0.008580769 0.004130475 -0.002308667 ------------------------------------------------------------------- Cartesian Forces: Max 0.033845428 RMS 0.007887091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076173446 RMS 0.012930610 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00234 0.00707 0.00987 0.01587 Eigenvalues --- 0.01762 0.01916 0.02043 0.02173 0.02258 Eigenvalues --- 0.02398 0.03235 0.04486 0.06364 0.07181 Eigenvalues --- 0.10210 0.10791 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17499 0.19916 Eigenvalues --- 0.22123 0.23767 0.24254 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.31585 0.33356 Eigenvalues --- 0.34278 0.35210 0.35254 0.35265 0.35347 Eigenvalues --- 0.35503 0.35660 0.35781 0.39973 0.43577 Eigenvalues --- 0.49003 0.54398 0.58355 0.72042 1.01447 Eigenvalues --- 1.02989 RFO step: Lambda=-5.54069269D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.23957607 RMS(Int)= 0.01282258 Iteration 2 RMS(Cart)= 0.02602126 RMS(Int)= 0.00099668 Iteration 3 RMS(Cart)= 0.00042388 RMS(Int)= 0.00098350 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00098350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78635 -0.00142 0.00000 -0.00266 -0.00266 2.78369 R2 2.04866 -0.00026 0.00000 -0.00047 -0.00047 2.04818 R3 2.05247 0.00238 0.00000 0.00444 0.00444 2.05691 R4 2.05265 -0.00632 0.00000 -0.01180 -0.01180 2.04085 R5 2.42515 0.01683 0.00000 0.01653 0.01653 2.44168 R6 2.83225 0.01836 0.00000 0.03776 0.03768 2.86993 R7 2.65290 -0.00373 0.00000 -0.00555 -0.00547 2.64743 R8 2.80378 0.00106 0.00000 0.00276 0.00266 2.80644 R9 3.02451 0.00069 0.00000 0.00179 0.00179 3.02631 R10 2.06864 -0.00078 0.00000 -0.00150 -0.00150 2.06715 R11 2.54366 -0.00401 0.00000 -0.00511 -0.00516 2.53850 R12 2.04616 0.00010 0.00000 0.00018 0.00018 2.04634 R13 2.69966 -0.00062 0.00000 -0.00178 -0.00174 2.69792 R14 2.04425 0.00004 0.00000 0.00008 0.00008 2.04433 R15 2.59284 -0.00164 0.00000 -0.00276 -0.00265 2.59019 R16 2.05116 -0.00023 0.00000 -0.00042 -0.00042 2.05074 R17 2.52266 -0.00651 0.00000 -0.00776 -0.00776 2.51490 R18 2.27465 0.00074 0.00000 0.00052 0.00052 2.27517 R19 2.28065 0.00319 0.00000 0.00227 0.00227 2.28292 A1 1.80718 -0.00294 0.00000 -0.01344 -0.01346 1.79372 A2 1.90115 0.00097 0.00000 0.00496 0.00473 1.90588 A3 1.90495 0.00823 0.00000 0.03092 0.03074 1.93569 A4 1.94421 -0.00260 0.00000 -0.01292 -0.01300 1.93121 A5 1.94585 -0.00470 0.00000 -0.01958 -0.01955 1.92630 A6 1.95403 0.00118 0.00000 0.01011 0.00974 1.96377 A7 2.19245 0.04701 0.00000 0.11724 0.11724 2.30969 A8 1.98084 0.07617 0.00000 0.18892 0.18843 2.16927 A9 2.24091 -0.06531 0.00000 -0.16413 -0.16405 2.07686 A10 2.06139 -0.01090 0.00000 -0.02519 -0.02555 2.03583 A11 2.05035 0.00353 0.00000 0.00819 0.00837 2.05872 A12 1.91898 0.01363 0.00000 0.04431 0.04373 1.96271 A13 1.89770 -0.00387 0.00000 -0.00784 -0.00841 1.88928 A14 1.86339 -0.01871 0.00000 -0.06622 -0.06490 1.79849 A15 1.93284 -0.00016 0.00000 -0.00801 -0.00831 1.92453 A16 1.78129 0.00615 0.00000 0.03373 0.03299 1.81429 A17 2.10718 -0.00063 0.00000 -0.00047 -0.00077 2.10641 A18 2.03758 0.00091 0.00000 0.00234 0.00244 2.04002 A19 2.13836 -0.00028 0.00000 -0.00202 -0.00190 2.13647 A20 2.09267 -0.00069 0.00000 -0.00305 -0.00320 2.08947 A21 2.11545 0.00015 0.00000 0.00082 0.00088 2.11633 A22 2.07504 0.00055 0.00000 0.00220 0.00227 2.07730 A23 2.14583 0.00232 0.00000 0.00457 0.00462 2.15045 A24 2.09142 -0.00052 0.00000 -0.00002 -0.00008 2.09134 A25 2.04594 -0.00180 0.00000 -0.00455 -0.00462 2.04132 A26 2.10870 0.00635 0.00000 0.01539 0.01546 2.12416 A27 2.09112 -0.00738 0.00000 -0.01825 -0.01839 2.07273 A28 2.08331 0.00103 0.00000 0.00268 0.00262 2.08593 A29 1.98712 0.00007 0.00000 -0.00013 -0.00044 1.98669 A30 2.03913 0.00323 0.00000 0.00777 0.00746 2.04659 A31 2.25661 -0.00339 0.00000 -0.00875 -0.00906 2.24755 D1 -3.09430 0.00323 0.00000 0.03709 0.03700 -3.05730 D2 -1.02366 -0.00085 0.00000 0.01745 0.01723 -1.00643 D3 1.11459 0.00639 0.00000 0.05243 0.05274 1.16733 D4 0.00000 -0.00784 0.00000 -0.06180 -0.06193 -0.06193 D5 3.13045 -0.01149 0.00000 -0.10591 -0.10578 3.02467 D6 3.11158 -0.00555 0.00000 -0.07435 -0.07784 3.03373 D7 -1.03675 -0.01677 0.00000 -0.12066 -0.12309 -1.15984 D8 0.89994 -0.00470 0.00000 -0.06280 -0.06548 0.83446 D9 -0.02012 -0.00185 0.00000 -0.03401 -0.03394 -0.05405 D10 2.11474 -0.01307 0.00000 -0.08032 -0.07918 2.03557 D11 -2.23175 -0.00100 0.00000 -0.02246 -0.02158 -2.25333 D12 -3.11139 0.00345 0.00000 0.06195 0.05701 -3.05438 D13 0.01840 0.00294 0.00000 0.04360 0.03957 0.05796 D14 0.01861 0.00011 0.00000 0.01720 0.01777 0.03639 D15 -3.13478 -0.00041 0.00000 -0.00114 0.00033 -3.13445 D16 0.00454 0.00253 0.00000 0.02806 0.02775 0.03229 D17 3.13487 0.00210 0.00000 0.01370 0.01392 -3.13440 D18 -2.15858 -0.00265 0.00000 0.01805 0.01741 -2.14118 D19 0.97174 -0.00308 0.00000 0.00369 0.00358 0.97532 D20 2.19897 -0.00009 0.00000 0.01660 0.01534 2.21431 D21 -0.95390 -0.00052 0.00000 0.00225 0.00152 -0.95238 D22 2.85042 0.00044 0.00000 0.00004 0.00079 2.85121 D23 -0.31586 -0.00279 0.00000 -0.04253 -0.04176 -0.35762 D24 -1.19072 0.00091 0.00000 -0.00637 -0.00623 -1.19695 D25 1.92619 -0.00232 0.00000 -0.04894 -0.04878 1.87741 D26 0.83859 -0.00379 0.00000 -0.02603 -0.02694 0.81165 D27 -2.32769 -0.00702 0.00000 -0.06859 -0.06950 -2.39718 D28 0.01268 -0.00130 0.00000 -0.00422 -0.00386 0.00882 D29 -3.13726 -0.00077 0.00000 -0.00941 -0.00915 3.13678 D30 -3.11697 -0.00085 0.00000 0.01096 0.01072 -3.10626 D31 0.01627 -0.00032 0.00000 0.00576 0.00542 0.02170 D32 -0.01527 -0.00064 0.00000 -0.01486 -0.01459 -0.02986 D33 3.12636 0.00045 0.00000 -0.00075 -0.00130 3.12505 D34 3.13447 -0.00116 0.00000 -0.00978 -0.00941 3.12506 D35 -0.00709 -0.00007 0.00000 0.00433 0.00388 -0.00321 D36 -0.00129 0.00110 0.00000 0.00743 0.00642 0.00513 D37 -3.13113 0.00167 0.00000 0.02583 0.02414 -3.10700 D38 3.14027 0.00004 0.00000 -0.00634 -0.00651 3.13376 D39 0.01043 0.00061 0.00000 0.01206 0.01121 0.02163 Item Value Threshold Converged? Maximum Force 0.076173 0.000450 NO RMS Force 0.012931 0.000300 NO Maximum Displacement 0.919016 0.001800 NO RMS Displacement 0.252877 0.001200 NO Predicted change in Energy=-3.057516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330630 0.125203 0.026492 2 8 0 -0.000094 0.014687 1.457734 3 6 0 1.125925 -0.037410 2.089271 4 6 0 2.485486 -0.068241 1.413181 5 6 0 3.693029 0.013136 2.273853 6 6 0 3.579106 0.073627 3.610963 7 6 0 2.284739 0.048710 4.212839 8 6 0 1.121381 -0.001076 3.489752 9 9 0 -0.047364 0.018521 4.125959 10 1 0 2.191287 0.081936 5.293500 11 1 0 4.452587 0.128668 4.246824 12 1 0 4.653134 -0.003387 1.773305 13 7 0 2.724569 -1.415680 0.581378 14 8 0 3.630028 -1.345196 -0.209015 15 8 0 2.042894 -2.371065 0.867726 16 1 0 2.508064 0.718303 0.653295 17 1 0 -1.410511 0.217372 0.036374 18 1 0 0.127794 1.025646 -0.378246 19 1 0 -0.034259 -0.765575 -0.507383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.473066 0.000000 3 C 2.530425 1.292080 0.000000 4 C 3.144970 2.487362 1.518702 0.000000 5 C 4.610100 3.782223 2.574228 1.485105 0.000000 6 C 5.304444 4.177384 2.888940 2.458938 1.343317 7 C 4.936751 3.579416 2.420704 2.809281 2.396708 8 C 3.757453 2.321002 1.400960 2.485446 2.844641 9 F 4.110627 2.668646 2.351135 3.712415 4.173831 10 H 5.839804 4.418119 3.378806 3.894353 3.373163 11 H 6.378900 5.255319 3.968538 3.455110 2.117283 12 H 5.282593 4.663951 3.541497 2.198316 1.082878 13 N 3.466476 3.199646 2.594038 1.601452 2.417416 14 O 4.231353 4.219611 3.641834 2.360532 2.830843 15 O 3.545792 3.195891 2.789077 2.407573 3.222507 16 H 2.966956 2.726363 2.131534 1.093886 2.127819 17 H 1.083852 2.012616 3.273042 4.141976 5.576212 18 H 1.088468 2.099814 2.866180 3.156661 4.557379 19 H 1.079974 2.114631 2.935790 3.244065 4.715331 6 7 8 9 10 6 C 0.000000 7 C 1.427676 0.000000 8 C 2.461846 1.370670 0.000000 9 F 3.663269 2.333916 1.330830 0.000000 10 H 2.181064 1.085203 2.098833 2.525616 0.000000 11 H 1.081812 2.169588 3.418614 4.502921 2.492226 12 H 2.129896 3.400490 3.926764 5.256439 4.296480 13 N 3.482334 3.940228 3.609703 4.722775 4.973061 14 O 4.075277 4.827584 4.666995 5.845933 5.863817 15 O 3.982689 4.135648 3.652541 4.549218 5.062284 16 H 3.211003 3.628854 3.238191 4.367986 4.694339 17 H 6.139595 5.579084 4.287658 4.315370 6.374062 18 H 5.360194 5.165740 4.123443 4.618749 6.108789 19 H 5.542693 5.321777 4.230491 4.699238 6.270692 11 12 13 14 15 11 H 0.000000 12 H 2.485146 0.000000 13 N 4.336651 2.671072 0.000000 14 O 4.764806 2.603227 1.203970 0.000000 15 O 4.844954 3.638588 1.208071 2.175033 0.000000 16 H 4.128231 2.525190 2.146143 2.502081 3.131542 17 H 7.218841 6.311375 4.479149 5.282884 4.395129 18 H 6.395285 5.115348 3.691096 4.232632 4.093617 19 H 6.598025 5.268219 3.036309 3.721826 2.963628 16 17 18 19 16 H 0.000000 17 H 3.998343 0.000000 18 H 2.612321 1.786505 0.000000 19 H 3.164249 1.776492 1.803167 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687158 2.756206 -0.630983 2 8 0 0.397526 1.859345 -0.196216 3 6 0 0.511154 0.572309 -0.186360 4 6 0 -0.591136 -0.387142 -0.599718 5 6 0 -0.264980 -1.834371 -0.668185 6 6 0 0.958915 -2.277766 -0.336550 7 6 0 1.954265 -1.350483 0.096677 8 6 0 1.741594 0.001873 0.164793 9 9 0 2.734710 0.803578 0.541753 10 1 0 2.938809 -1.708559 0.379735 11 1 0 1.205137 -3.330337 -0.378822 12 1 0 -1.061758 -2.502082 -0.971387 13 7 0 -1.843820 -0.345659 0.397132 14 8 0 -2.843664 -0.838900 -0.057368 15 8 0 -1.654752 0.096732 1.505274 16 1 0 -1.002240 -0.045792 -1.554214 17 1 0 -0.247476 3.739604 -0.511211 18 1 0 -0.914198 2.562124 -1.677667 19 1 0 -1.552725 2.651287 0.006300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2135485 0.9061000 0.6027940 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 723.3986546778 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.26D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198781/Gau-1502280.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.992241 -0.037565 0.013386 0.117759 Ang= -14.28 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) = -650.987687945 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005152378 0.003538659 0.006157363 2 8 0.000346418 -0.002480604 0.012535683 3 6 0.007247442 0.000334362 -0.018335604 4 6 -0.007926111 -0.000814201 -0.003393113 5 6 0.000122999 0.003112292 0.004221538 6 6 0.000423078 -0.000507397 0.000195951 7 6 -0.000964111 0.000180794 0.001847900 8 6 -0.007547850 -0.000463498 0.005574839 9 9 0.002750545 -0.000304568 -0.003641959 10 1 -0.000014975 0.000150974 0.000051922 11 1 0.000029859 -0.000091001 0.000024573 12 1 -0.000800832 -0.000107734 -0.000780165 13 7 -0.000064863 -0.000546931 0.000349974 14 8 -0.001012375 0.001232052 -0.002309294 15 8 -0.004052030 0.002337890 0.000207746 16 1 0.001085411 -0.000909894 -0.002075577 17 1 -0.000369868 0.000411533 -0.000309541 18 1 0.001581319 0.000053039 0.000032795 19 1 0.004013566 -0.005125768 -0.000355032 ------------------------------------------------------------------- Cartesian Forces: Max 0.018335604 RMS 0.004037208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030359246 RMS 0.004867164 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.25D-03 DEPred=-3.06D-02 R= 3.02D-01 Trust test= 3.02D-01 RLast= 3.99D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00261 0.00712 0.01062 0.01586 Eigenvalues --- 0.01739 0.01916 0.02044 0.02175 0.02261 Eigenvalues --- 0.02398 0.03412 0.04553 0.06259 0.07386 Eigenvalues --- 0.10039 0.10831 0.15991 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16042 0.17695 0.19951 Eigenvalues --- 0.22079 0.23128 0.23786 0.24293 0.24988 Eigenvalues --- 0.25000 0.25000 0.30759 0.33217 0.34273 Eigenvalues --- 0.34837 0.35216 0.35262 0.35347 0.35503 Eigenvalues --- 0.35660 0.35781 0.39951 0.43454 0.45562 Eigenvalues --- 0.49020 0.54586 0.58308 0.75402 1.01439 Eigenvalues --- 1.02988 RFO step: Lambda=-9.39988463D-03 EMin= 2.33222376D-03 Quartic linear search produced a step of -0.36779. Iteration 1 RMS(Cart)= 0.15628473 RMS(Int)= 0.02133242 Iteration 2 RMS(Cart)= 0.02643271 RMS(Int)= 0.00418868 Iteration 3 RMS(Cart)= 0.00124805 RMS(Int)= 0.00400046 Iteration 4 RMS(Cart)= 0.00001060 RMS(Int)= 0.00400045 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00400045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78369 -0.00778 0.00098 -0.01581 -0.01483 2.76886 R2 2.04818 0.00040 0.00017 0.00038 0.00055 2.04874 R3 2.05691 0.00070 -0.00163 0.00436 0.00273 2.05963 R4 2.04085 0.00551 0.00434 0.00159 0.00593 2.04678 R5 2.44168 -0.01832 -0.00608 -0.00368 -0.00976 2.43192 R6 2.86993 -0.01161 -0.01386 0.00285 -0.01111 2.85882 R7 2.64743 0.00098 0.00201 -0.00280 -0.00069 2.64674 R8 2.80644 0.00285 -0.00098 0.00692 0.00578 2.81223 R9 3.02631 -0.00240 -0.00066 -0.00514 -0.00580 3.02051 R10 2.06715 0.00081 0.00055 0.00045 0.00100 2.06814 R11 2.53850 0.00308 0.00190 -0.00010 0.00171 2.54021 R12 2.04634 -0.00035 -0.00007 -0.00049 -0.00056 2.04579 R13 2.69792 0.00217 0.00064 0.00253 0.00326 2.70117 R14 2.04433 0.00003 -0.00003 0.00011 0.00009 2.04441 R15 2.59019 -0.00042 0.00097 -0.00231 -0.00116 2.58903 R16 2.05074 0.00006 0.00015 -0.00019 -0.00004 2.05070 R17 2.51490 -0.00416 0.00285 -0.01035 -0.00750 2.50741 R18 2.27517 0.00083 -0.00019 0.00092 0.00073 2.27591 R19 2.28292 0.00049 -0.00084 0.00208 0.00124 2.28417 A1 1.79372 0.00220 0.00495 0.00464 0.00960 1.80332 A2 1.90588 -0.00065 -0.00174 -0.00182 -0.00354 1.90234 A3 1.93569 -0.00523 -0.01131 -0.00508 -0.01636 1.91932 A4 1.93121 0.00109 0.00478 0.00164 0.00643 1.93764 A5 1.92630 0.00218 0.00719 0.00083 0.00802 1.93433 A6 1.96377 0.00048 -0.00358 0.00009 -0.00347 1.96031 A7 2.30969 -0.03036 -0.04312 0.00073 -0.04239 2.26730 A8 2.16927 -0.00684 -0.06930 0.10780 0.03749 2.20676 A9 2.07686 -0.00185 0.06034 -0.10941 -0.04978 2.02708 A10 2.03583 0.00873 0.00940 0.00496 0.01301 2.04885 A11 2.05872 -0.00488 -0.00308 -0.00625 -0.00984 2.04888 A12 1.96271 -0.00686 -0.01608 0.00085 -0.01455 1.94815 A13 1.88928 0.00387 0.00309 0.00402 0.00715 1.89643 A14 1.79849 0.01059 0.02387 0.00333 0.02647 1.82495 A15 1.92453 0.00010 0.00306 0.00329 0.00707 1.93160 A16 1.81429 -0.00266 -0.01213 -0.00536 -0.01742 1.79687 A17 2.10641 0.00098 0.00028 0.00282 0.00240 2.10881 A18 2.04002 -0.00156 -0.00090 -0.00407 -0.00488 2.03514 A19 2.13647 0.00057 0.00070 0.00193 0.00272 2.13919 A20 2.08947 0.00089 0.00118 0.00216 0.00298 2.09246 A21 2.11633 -0.00044 -0.00032 -0.00138 -0.00157 2.11476 A22 2.07730 -0.00045 -0.00083 -0.00064 -0.00134 2.07597 A23 2.15045 -0.00291 -0.00170 -0.00373 -0.00562 2.14483 A24 2.09134 0.00146 0.00003 0.00333 0.00324 2.09458 A25 2.04132 0.00145 0.00170 0.00072 0.00229 2.04361 A26 2.12416 -0.00280 -0.00569 0.00368 -0.00230 2.12186 A27 2.07273 -0.00098 0.00676 -0.01426 -0.00773 2.06500 A28 2.08593 0.00377 -0.00096 0.01150 0.01032 2.09625 A29 1.98669 0.00204 0.00016 0.01285 -0.00772 1.97896 A30 2.04659 -0.00462 -0.00274 0.00139 -0.02204 2.02455 A31 2.24755 0.00285 0.00333 0.00927 -0.00925 2.23830 D1 -3.05730 -0.00020 -0.01361 -0.06431 -0.07792 -3.13522 D2 -1.00643 0.00188 -0.00634 -0.06086 -0.06719 -1.07362 D3 1.16733 -0.00155 -0.01940 -0.06551 -0.08493 1.08240 D4 -0.06193 0.00186 0.02278 0.01912 0.04252 -0.01942 D5 3.02467 0.00301 0.03890 0.09413 0.13242 -3.12609 D6 3.03373 0.00074 0.02863 0.14784 0.17931 -3.07015 D7 -1.15984 0.00566 0.04527 0.14826 0.19567 -0.96417 D8 0.83446 0.00101 0.02408 0.14464 0.17098 1.00544 D9 -0.05405 -0.00010 0.01248 0.07784 0.09019 0.03614 D10 2.03557 0.00483 0.02912 0.07826 0.10655 2.14212 D11 -2.25333 0.00017 0.00794 0.07464 0.08186 -2.17146 D12 -3.05438 0.00014 -0.02097 -0.11490 -0.13168 3.09712 D13 0.05796 -0.00016 -0.01455 -0.07790 -0.08923 -0.03126 D14 0.03639 0.00074 -0.00654 -0.04197 -0.04922 -0.01283 D15 -3.13445 0.00045 -0.00012 -0.00497 -0.00676 -3.14122 D16 0.03229 -0.00069 -0.01021 -0.06194 -0.07148 -0.03919 D17 -3.13440 -0.00112 -0.00512 -0.03248 -0.03752 3.11127 D18 -2.14118 0.00291 -0.00640 -0.06168 -0.06728 -2.20846 D19 0.97532 0.00248 -0.00132 -0.03223 -0.03332 0.94200 D20 2.21431 0.00079 -0.00564 -0.05847 -0.06320 2.15110 D21 -0.95238 0.00036 -0.00056 -0.02901 -0.02924 -0.98162 D22 2.85121 -0.00094 -0.00029 -0.06062 -0.05875 2.79246 D23 -0.35762 0.00302 0.01536 0.27441 0.28772 -0.06990 D24 -1.19695 -0.00379 0.00229 -0.06554 -0.06149 -1.25844 D25 1.87741 0.00017 0.01794 0.26950 0.28498 2.16238 D26 0.81165 -0.00061 0.00991 -0.06265 -0.05034 0.76130 D27 -2.39718 0.00334 0.02556 0.27238 0.29613 -2.10106 D28 0.00882 0.00065 0.00142 0.00738 0.00869 0.01751 D29 3.13678 0.00009 0.00337 0.01860 0.02173 -3.12468 D30 -3.10626 0.00114 -0.00394 -0.02365 -0.02723 -3.13348 D31 0.02170 0.00057 -0.00199 -0.01243 -0.01419 0.00751 D32 -0.02986 -0.00002 0.00537 0.03317 0.03813 0.00826 D33 3.12505 -0.00024 0.00048 0.00427 0.00492 3.12997 D34 3.12506 0.00053 0.00346 0.02221 0.02538 -3.13274 D35 -0.00321 0.00031 -0.00143 -0.00669 -0.00783 -0.01104 D36 0.00513 -0.00052 -0.00236 -0.01360 -0.01538 -0.01025 D37 -3.10700 -0.00014 -0.00888 -0.05046 -0.05828 3.11791 D38 3.13376 -0.00030 0.00239 0.01454 0.01694 -3.13249 D39 0.02163 0.00008 -0.00412 -0.02231 -0.02597 -0.00434 Item Value Threshold Converged? Maximum Force 0.030359 0.000450 NO RMS Force 0.004867 0.000300 NO Maximum Displacement 0.677821 0.001800 NO RMS Displacement 0.173330 0.001200 NO Predicted change in Energy=-9.512228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286881 -0.038819 0.069466 2 8 0 0.026419 0.034014 1.498942 3 6 0 1.167292 0.059013 2.093871 4 6 0 2.526737 -0.006212 1.433350 5 6 0 3.718582 -0.056043 2.323104 6 6 0 3.583603 0.002067 3.659270 7 6 0 2.280713 0.091503 4.240357 8 6 0 1.132633 0.112575 3.493012 9 9 0 -0.050183 0.169781 4.091545 10 1 0 2.168866 0.127620 5.319157 11 1 0 4.447145 -0.018087 4.310655 12 1 0 4.683225 -0.131788 1.837599 13 7 0 2.667131 -1.296773 0.500840 14 8 0 3.543855 -1.200858 -0.319301 15 8 0 1.730527 -2.060795 0.509038 16 1 0 2.610229 0.820964 0.721626 17 1 0 -1.370798 -0.027381 0.050377 18 1 0 0.122164 0.840109 -0.428603 19 1 0 0.095905 -0.962709 -0.346502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465218 0.000000 3 C 2.494475 1.286917 0.000000 4 C 3.126930 2.501502 1.512824 0.000000 5 C 4.595967 3.784102 2.564151 1.488166 0.000000 6 C 5.279110 4.161922 2.879631 2.464093 1.344223 7 C 4.899577 3.549719 2.418298 2.819462 2.401062 8 C 3.709260 2.281709 1.400595 2.489949 2.843282 9 F 4.034434 2.597285 2.342054 3.706413 4.169169 10 H 5.798073 4.380968 3.377918 3.904547 3.378120 11 H 6.356030 5.239396 3.959485 3.459334 2.117217 12 H 5.276068 4.672047 3.530420 2.197641 1.082584 13 N 3.239556 3.120988 2.573990 1.598384 2.442459 14 O 4.021942 4.147683 3.613687 2.352338 2.885037 15 O 2.889905 2.876130 2.706015 2.389480 3.355925 16 H 3.091567 2.810620 2.132064 1.094414 2.135959 17 H 1.084145 2.013536 3.259637 4.135679 5.573859 18 H 1.089911 2.091503 2.839943 3.156754 4.616189 19 H 1.083111 2.098559 2.854331 3.160965 4.590493 6 7 8 9 10 6 C 0.000000 7 C 1.429400 0.000000 8 C 2.459087 1.370057 0.000000 9 F 3.663249 2.336953 1.326863 0.000000 10 H 2.184599 1.085184 2.099717 2.536333 0.000000 11 H 1.081857 2.170342 3.416373 4.506580 2.495769 12 H 2.132034 3.405168 3.925151 5.251320 4.302388 13 N 3.535899 4.007570 3.646099 4.735793 5.049093 14 O 4.156638 4.904713 4.698174 5.852463 5.953794 15 O 4.196814 4.342561 3.739668 4.580475 5.302692 16 H 3.201218 3.608624 3.219579 4.342602 4.670420 17 H 6.129524 5.559101 4.258931 4.256047 6.349275 18 H 5.421676 5.197973 4.114537 4.572830 6.142749 19 H 5.398243 5.188836 4.119819 4.582590 6.130716 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 N 4.395245 2.684911 0.000000 14 O 4.863268 2.663324 1.204357 0.000000 15 O 5.099506 3.768894 1.208728 2.171128 0.000000 16 H 4.118179 2.539773 2.129975 2.458242 3.020531 17 H 7.211000 6.313181 4.256659 5.066313 3.736759 18 H 6.473216 5.184933 3.450650 3.985657 3.446919 19 H 6.443191 5.148225 2.727781 3.456271 2.147028 16 17 18 19 16 H 0.000000 17 H 4.125390 0.000000 18 H 2.741142 1.791897 0.000000 19 H 3.262547 1.784257 1.804878 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167502 2.467123 -0.513080 2 8 0 0.115579 1.819980 -0.227121 3 6 0 0.435049 0.573574 -0.250962 4 6 0 -0.484440 -0.583695 -0.573302 5 6 0 0.074961 -1.957279 -0.450932 6 6 0 1.361368 -2.149435 -0.111565 7 6 0 2.202648 -1.025526 0.157252 8 6 0 1.757373 0.268691 0.095698 9 9 0 2.579653 1.269799 0.382408 10 1 0 3.238562 -1.178728 0.441916 11 1 0 1.777811 -3.145076 -0.036148 12 1 0 -0.602138 -2.776607 -0.656424 13 7 0 -1.775579 -0.590174 0.368903 14 8 0 -2.692058 -1.229435 -0.080417 15 8 0 -1.805113 0.254439 1.233067 16 1 0 -0.908744 -0.426684 -1.569824 17 1 0 -0.953337 3.520317 -0.370643 18 1 0 -1.446215 2.261147 -1.546423 19 1 0 -1.917763 2.128062 0.190676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2807135 0.9208886 0.5940409 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 728.5682868188 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.23D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198781/Gau-1502280.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996487 0.031829 0.004044 -0.077358 Ang= 9.61 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -650.984059260 A.U. after 15 cycles NFock= 15 Conv=0.80D-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 0.002008818 0.004035503 0.000305618 2 8 0.001671089 0.001902275 0.003135913 3 6 0.000727713 -0.009440174 -0.007437047 4 6 -0.000268180 -0.008497104 0.005813447 5 6 -0.001173495 0.006577514 0.003594698 6 6 0.000606839 0.001100874 -0.000762342 7 6 -0.001690865 -0.000095557 0.002025835 8 6 0.000515470 0.002179040 0.007269326 9 9 0.001551316 0.000269695 -0.001665468 10 1 0.000429439 -0.000333444 0.000085360 11 1 -0.000022136 -0.000627031 0.000006490 12 1 -0.000352826 -0.000326075 -0.000624534 13 7 -0.023721157 0.027918844 -0.028193191 14 8 0.011318736 -0.009078385 0.007927718 15 8 0.007014957 -0.015004730 0.011249486 16 1 0.001124722 -0.000959423 -0.002000335 17 1 -0.000141476 0.001222686 -0.000407241 18 1 0.000252398 -0.000088793 -0.000088222 19 1 0.000148640 -0.000755714 -0.000235512 ------------------------------------------------------------------- Cartesian Forces: Max 0.028193191 RMS 0.007537854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013868652 RMS 0.003961450 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.63D-03 DEPred=-9.51D-04 R=-3.81D+00 Trust test=-3.81D+00 RLast= 6.98D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00512 0.00739 0.01320 0.01726 Eigenvalues --- 0.01904 0.02041 0.02173 0.02256 0.02395 Eigenvalues --- 0.02741 0.04333 0.05560 0.06299 0.07325 Eigenvalues --- 0.10065 0.10814 0.15899 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.17724 0.19087 Eigenvalues --- 0.22029 0.23184 0.23791 0.24306 0.24997 Eigenvalues --- 0.25000 0.25460 0.27246 0.31498 0.33274 Eigenvalues --- 0.34276 0.35094 0.35253 0.35271 0.35347 Eigenvalues --- 0.35503 0.35660 0.35781 0.39988 0.43749 Eigenvalues --- 0.49012 0.54396 0.58208 0.71549 1.01508 Eigenvalues --- 1.02993 RFO step: Lambda=-8.99870059D-03 EMin= 2.14724071D-03 Quartic linear search produced a step of -0.61260. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.07507204 RMS(Int)= 0.01010822 Iteration 2 RMS(Cart)= 0.01085550 RMS(Int)= 0.00293829 Iteration 3 RMS(Cart)= 0.00024579 RMS(Int)= 0.00292813 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00292813 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00292813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76886 -0.00029 0.00909 -0.01996 -0.01088 2.75798 R2 2.04874 0.00016 -0.00034 0.00104 0.00070 2.04944 R3 2.05963 0.00006 -0.00167 0.00243 0.00076 2.06039 R4 2.04678 0.00079 -0.00363 0.01257 0.00893 2.05572 R5 2.43192 -0.00487 0.00598 -0.02136 -0.01538 2.41654 R6 2.85882 -0.00393 0.00680 -0.02988 -0.02300 2.83582 R7 2.64674 0.00640 0.00042 0.00478 0.00517 2.65191 R8 2.81223 0.00150 -0.00354 0.00858 0.00513 2.81736 R9 3.02051 0.00169 0.00355 -0.00663 -0.00308 3.01743 R10 2.06814 0.00066 -0.00061 0.00237 0.00176 2.06991 R11 2.54021 0.00053 -0.00105 0.00435 0.00333 2.54354 R12 2.04579 -0.00001 0.00034 -0.00084 -0.00050 2.04529 R13 2.70117 0.00020 -0.00200 0.00492 0.00285 2.70402 R14 2.04441 -0.00000 -0.00005 0.00009 0.00004 2.04445 R15 2.58903 -0.00096 0.00071 -0.00143 -0.00082 2.58821 R16 2.05070 0.00003 0.00002 0.00010 0.00013 2.05083 R17 2.50741 -0.00212 0.00459 -0.00871 -0.00411 2.50329 R18 2.27591 0.00212 -0.00045 0.00139 0.00094 2.27684 R19 2.28417 0.00412 -0.00076 0.00200 0.00124 2.28540 A1 1.80332 0.00060 -0.00588 0.01606 0.01018 1.81350 A2 1.90234 -0.00027 0.00217 -0.00599 -0.00386 1.89848 A3 1.91932 0.00004 0.01002 -0.02856 -0.01856 1.90077 A4 1.93764 -0.00064 -0.00394 0.00895 0.00501 1.94265 A5 1.93433 0.00041 -0.00492 0.01534 0.01044 1.94477 A6 1.96031 -0.00009 0.00212 -0.00517 -0.00310 1.95721 A7 2.26730 -0.00696 0.02597 -0.09938 -0.07341 2.19388 A8 2.20676 -0.00308 -0.02297 -0.00608 -0.02859 2.17818 A9 2.02708 0.00157 0.03049 -0.02224 0.00869 2.03577 A10 2.04885 0.00162 -0.00797 0.02749 0.02035 2.06920 A11 2.04888 -0.00302 0.00603 -0.02156 -0.01521 2.03367 A12 1.94815 0.00316 0.00892 -0.02473 -0.01600 1.93215 A13 1.89643 0.00055 -0.00438 0.01410 0.00971 1.90614 A14 1.82495 0.00108 -0.01621 0.05063 0.03452 1.85948 A15 1.93160 -0.00014 -0.00433 0.00694 0.00239 1.93400 A16 1.79687 -0.00140 0.01067 -0.02625 -0.01556 1.78131 A17 2.10881 0.00275 -0.00147 0.00714 0.00607 2.11489 A18 2.03514 -0.00210 0.00299 -0.01044 -0.00753 2.02762 A19 2.13919 -0.00064 -0.00167 0.00323 0.00149 2.14068 A20 2.09246 0.00050 -0.00183 0.00508 0.00343 2.09589 A21 2.11476 -0.00027 0.00096 -0.00258 -0.00168 2.11308 A22 2.07597 -0.00023 0.00082 -0.00251 -0.00175 2.07421 A23 2.14483 -0.00233 0.00344 -0.01241 -0.00884 2.13599 A24 2.09458 0.00072 -0.00199 0.00549 0.00357 2.09815 A25 2.04361 0.00163 -0.00140 0.00667 0.00534 2.04895 A26 2.12186 0.00056 0.00141 -0.00708 -0.00544 2.11642 A27 2.06500 -0.00127 0.00474 -0.00711 -0.00225 2.06274 A28 2.09625 0.00072 -0.00632 0.01394 0.00773 2.10399 A29 1.97896 0.00369 0.00473 0.02680 0.01573 1.99469 A30 2.02455 0.00769 0.01350 0.00891 0.00662 2.03116 A31 2.23830 -0.00358 0.00567 0.02143 0.01113 2.24943 D1 -3.13522 0.00156 0.04773 -0.02073 0.02699 -3.10823 D2 -1.07362 0.00101 0.04116 -0.00484 0.03628 -1.03734 D3 1.08240 0.00075 0.05203 -0.03395 0.01814 1.10054 D4 -0.01942 -0.00180 -0.02604 0.04806 0.02151 0.00209 D5 -3.12609 -0.00578 -0.08112 0.07691 -0.00370 -3.12979 D6 -3.07015 -0.00586 -0.10984 0.07512 -0.03550 -3.10564 D7 -0.96417 -0.00406 -0.11986 0.10688 -0.01355 -0.97772 D8 1.00544 -0.00374 -0.10474 0.07023 -0.03519 0.97024 D9 0.03614 -0.00184 -0.05525 0.04506 -0.01007 0.02607 D10 2.14212 -0.00004 -0.06527 0.07682 0.01187 2.15398 D11 -2.17146 0.00029 -0.05015 0.04017 -0.00977 -2.18123 D12 3.09712 0.00367 0.08067 -0.05605 0.02361 3.12074 D13 -0.03126 0.00286 0.05466 -0.03450 0.01950 -0.01176 D14 -0.01283 0.00016 0.03015 -0.02932 0.00105 -0.01178 D15 -3.14122 -0.00065 0.00414 -0.00777 -0.00306 3.13891 D16 -0.03919 0.00223 0.04379 -0.03022 0.01322 -0.02597 D17 3.11127 0.00134 0.02298 -0.02038 0.00246 3.11373 D18 -2.20846 -0.00076 0.04122 -0.02417 0.01685 -2.19161 D19 0.94200 -0.00165 0.02041 -0.01433 0.00609 0.94809 D20 2.15110 0.00036 0.03872 -0.02214 0.01630 2.16741 D21 -0.98162 -0.00053 0.01792 -0.01231 0.00554 -0.97608 D22 2.79246 0.01232 0.03599 0.12902 0.16427 2.95673 D23 -0.06990 -0.01257 -0.17626 -0.06197 -0.23760 -0.30750 D24 -1.25844 0.01132 0.03767 0.12196 0.15910 -1.09935 D25 2.16238 -0.01357 -0.17458 -0.06903 -0.24278 1.91961 D26 0.76130 0.01102 0.03084 0.13838 0.16845 0.92975 D27 -2.10106 -0.01387 -0.18141 -0.05261 -0.23342 -2.33448 D28 0.01751 -0.00095 -0.00532 -0.00137 -0.00678 0.01073 D29 -3.12468 -0.00112 -0.01331 0.00411 -0.00916 -3.13384 D30 -3.13348 -0.00002 0.01668 -0.01188 0.00464 -3.12884 D31 0.00751 -0.00019 0.00869 -0.00640 0.00226 0.00977 D32 0.00826 -0.00077 -0.02336 0.02038 -0.00281 0.00545 D33 3.12997 0.00022 -0.00301 0.00496 0.00203 3.13199 D34 -3.13274 -0.00060 -0.01555 0.01502 -0.00049 -3.13323 D35 -0.01104 0.00038 0.00480 -0.00041 0.00435 -0.00669 D36 -0.01025 0.00116 0.00942 -0.00380 0.00558 -0.00466 D37 3.11791 0.00197 0.03570 -0.02590 0.00971 3.12762 D38 -3.13249 0.00020 -0.01037 0.01121 0.00089 -3.13161 D39 -0.00434 0.00101 0.01591 -0.01089 0.00501 0.00068 Item Value Threshold Converged? Maximum Force 0.013869 0.000450 NO RMS Force 0.003961 0.000300 NO Maximum Displacement 0.282201 0.001800 NO RMS Displacement 0.078793 0.001200 NO Predicted change in Energy=-7.494565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207554 -0.012805 0.078029 2 8 0 0.002887 0.037918 1.521349 3 6 0 1.138036 0.046516 2.110110 4 6 0 2.465541 0.008065 1.411394 5 6 0 3.675440 -0.022251 2.282001 6 6 0 3.569739 0.014758 3.623317 7 6 0 2.279728 0.071231 4.239901 8 6 0 1.119094 0.083571 3.512825 9 9 0 -0.056657 0.120505 4.121955 10 1 0 2.191749 0.092150 5.321378 11 1 0 4.449133 -0.000152 4.253321 12 1 0 4.628855 -0.076961 1.772663 13 7 0 2.562669 -1.265839 0.453605 14 8 0 3.512032 -1.256876 -0.288219 15 8 0 1.767363 -2.153692 0.658092 16 1 0 2.520940 0.836411 0.696861 17 1 0 -1.285811 0.030788 -0.029847 18 1 0 0.271499 0.854438 -0.377136 19 1 0 0.192482 -0.949595 -0.303793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.459462 0.000000 3 C 2.437925 1.278779 0.000000 4 C 2.987261 2.465288 1.500651 0.000000 5 C 4.464888 3.750981 2.544150 1.490883 0.000000 6 C 5.180518 4.140198 2.864260 2.472226 1.345983 7 C 4.849207 3.546214 2.416626 2.835308 2.406267 8 C 3.683354 2.283413 1.403332 2.496925 2.839196 9 F 4.048935 2.602598 2.341001 3.704223 4.163455 10 H 5.767180 4.385690 3.380035 3.920460 3.384115 11 H 6.254434 5.218642 3.944477 3.465726 2.117827 12 H 5.125109 4.634213 3.509264 2.194919 1.082321 13 N 3.063541 3.064692 2.548698 1.596754 2.475440 14 O 3.939183 4.155132 3.617550 2.363028 2.856052 15 O 2.969877 2.943083 2.710225 2.393346 3.289510 16 H 2.923833 2.767303 2.129233 1.095347 2.140757 17 H 1.084517 2.016682 3.233373 4.018748 5.473707 18 H 1.090311 2.084012 2.754999 2.954490 4.407541 19 H 1.087839 2.083812 2.777271 3.004292 4.435910 6 7 8 9 10 6 C 0.000000 7 C 1.430907 0.000000 8 C 2.454100 1.369622 0.000000 9 F 3.662045 2.339879 1.324687 0.000000 10 H 2.188208 1.085251 2.102743 2.548480 0.000000 11 H 1.081879 2.170621 3.412405 4.509320 2.499009 12 H 2.134258 3.409930 3.920759 5.245206 4.308301 13 N 3.563873 4.025400 3.641928 4.715889 5.067240 14 O 4.113453 4.877121 4.687311 5.838010 5.918665 15 O 4.091857 4.247605 3.684440 4.527402 5.193278 16 H 3.215469 3.632742 3.234439 4.346010 4.695578 17 H 6.076367 5.562864 4.282158 4.330858 6.382225 18 H 5.252340 5.095432 4.055176 4.570357 6.061477 19 H 5.268589 5.103316 4.061109 4.560091 6.060103 11 12 13 14 15 11 H 0.000000 12 H 2.488346 0.000000 13 N 4.427025 2.724420 0.000000 14 O 4.804488 2.624257 1.204854 0.000000 15 O 4.975469 3.707184 1.209384 2.177993 0.000000 16 H 4.131123 2.536711 2.116688 2.516842 3.083844 17 H 7.157938 6.184167 4.089715 4.974347 3.816685 18 H 6.294767 4.947291 3.230351 3.868670 3.515417 19 H 6.307758 4.975395 2.508276 3.333778 2.203480 16 17 18 19 16 H 0.000000 17 H 3.958344 0.000000 18 H 2.492746 1.795612 0.000000 19 H 3.100459 1.794867 1.807252 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.126272 2.408050 -0.557102 2 8 0 0.172555 1.825224 -0.235556 3 6 0 0.454361 0.577941 -0.247620 4 6 0 -0.511463 -0.514932 -0.600839 5 6 0 0.001193 -1.911869 -0.508731 6 6 0 1.275271 -2.164626 -0.155875 7 6 0 2.162069 -1.084646 0.151903 8 6 0 1.764930 0.225446 0.109447 9 9 0 2.612263 1.196178 0.416858 10 1 0 3.187244 -1.286429 0.445279 11 1 0 1.647500 -3.178716 -0.096464 12 1 0 -0.707699 -2.696706 -0.738780 13 7 0 -1.808175 -0.444398 0.328240 14 8 0 -2.711233 -1.158911 -0.026204 15 8 0 -1.706046 0.202241 1.345116 16 1 0 -0.930348 -0.318814 -1.593742 17 1 0 -0.961454 3.476381 -0.469458 18 1 0 -1.392472 2.130666 -1.577383 19 1 0 -1.858647 2.058194 0.167205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3028599 0.9184537 0.6075377 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 731.2948696816 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.26D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/198781/Gau-1502280.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997473 0.028895 -0.000589 -0.064909 Ang= 8.15 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999905 -0.003696 -0.004123 0.012660 Ang= -1.58 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -650.990075260 A.U. after 13 cycles NFock= 13 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 0.001366445 0.000848174 -0.001359482 2 8 -0.004921134 0.000632869 -0.000766914 3 6 0.002346908 -0.004146134 -0.000926140 4 6 -0.003957790 -0.002298223 -0.003733456 5 6 0.000575611 0.001333045 0.000539786 6 6 -0.000115145 0.001086179 -0.003677360 7 6 -0.003049200 -0.000429315 0.000809247 8 6 0.003132870 0.001491133 0.005768657 9 9 0.000269314 0.000161338 -0.000989212 10 1 0.000519636 -0.000276951 -0.000075640 11 1 0.000219673 0.000030694 -0.000361834 12 1 0.000122269 -0.000175615 0.000173833 13 7 0.014129616 -0.004316946 0.012822663 14 8 -0.005226631 0.002509506 -0.003652347 15 8 -0.002216767 -0.001506868 -0.002832790 16 1 0.001115446 0.001998457 0.000976772 17 1 0.000496775 0.000728861 -0.001061304 18 1 -0.000929645 0.000196316 -0.000916448 19 1 -0.003878249 0.002133479 -0.000738029 ------------------------------------------------------------------- Cartesian Forces: Max 0.014129616 RMS 0.003343439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009523402 RMS 0.002791062 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.39D-03 DEPred=-7.49D-03 R= 3.19D-01 Trust test= 3.19D-01 RLast= 4.85D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00618 0.00796 0.01393 0.01732 Eigenvalues --- 0.01898 0.02038 0.02176 0.02263 0.02393 Eigenvalues --- 0.03157 0.04533 0.06246 0.07150 0.07916 Eigenvalues --- 0.10322 0.10775 0.15711 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16126 0.17921 0.19339 Eigenvalues --- 0.21429 0.22732 0.23817 0.24364 0.24986 Eigenvalues --- 0.25007 0.25713 0.29313 0.31833 0.33341 Eigenvalues --- 0.34281 0.35231 0.35256 0.35346 0.35501 Eigenvalues --- 0.35660 0.35694 0.35781 0.39986 0.43980 Eigenvalues --- 0.49021 0.54531 0.57951 0.73032 1.01375 Eigenvalues --- 1.03083 RFO step: Lambda=-1.37127531D-03 EMin= 2.20529913D-03 Quartic linear search produced a step of -0.31584. Iteration 1 RMS(Cart)= 0.06164880 RMS(Int)= 0.00171157 Iteration 2 RMS(Cart)= 0.00258754 RMS(Int)= 0.00034628 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00034627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75798 0.00432 0.00812 -0.00329 0.00483 2.76281 R2 2.04944 -0.00036 -0.00040 -0.00002 -0.00042 2.04902 R3 2.06039 0.00013 -0.00110 0.00151 0.00041 2.06080 R4 2.05572 -0.00300 -0.00469 0.00169 -0.00300 2.05271 R5 2.41654 0.00918 0.00794 -0.00374 0.00420 2.42074 R6 2.83582 0.00307 0.01077 -0.01047 0.00055 2.83637 R7 2.65191 0.00460 -0.00142 0.00979 0.00851 2.66042 R8 2.81736 -0.00127 -0.00345 0.00262 -0.00074 2.81662 R9 3.01743 -0.00075 0.00280 -0.00499 -0.00218 3.01525 R10 2.06991 0.00093 -0.00087 0.00298 0.00211 2.07201 R11 2.54354 -0.00304 -0.00159 -0.00117 -0.00290 2.54064 R12 2.04529 0.00003 0.00033 -0.00038 -0.00005 2.04524 R13 2.70402 0.00092 -0.00193 0.00356 0.00139 2.70542 R14 2.04445 -0.00003 -0.00004 -0.00001 -0.00005 2.04441 R15 2.58821 -0.00173 0.00063 -0.00290 -0.00238 2.58583 R16 2.05083 -0.00012 -0.00003 -0.00015 -0.00017 2.05065 R17 2.50329 -0.00069 0.00367 -0.00529 -0.00162 2.50167 R18 2.27684 -0.00185 -0.00053 -0.00024 -0.00077 2.27608 R19 2.28540 0.00208 -0.00078 0.00246 0.00168 2.28708 A1 1.81350 0.00016 -0.00625 0.00834 0.00208 1.81558 A2 1.89848 0.00119 0.00234 0.00141 0.00381 1.90229 A3 1.90077 0.00366 0.01103 -0.00145 0.00961 1.91038 A4 1.94265 -0.00209 -0.00361 -0.00531 -0.00891 1.93374 A5 1.94477 -0.00239 -0.00583 -0.00123 -0.00709 1.93767 A6 1.95721 -0.00024 0.00207 -0.00095 0.00122 1.95843 A7 2.19388 0.00952 0.03658 -0.03237 0.00421 2.19809 A8 2.17818 0.00589 -0.00281 0.01144 0.00703 2.18520 A9 2.03577 -0.00229 0.01298 -0.01932 -0.00782 2.02795 A10 2.06920 -0.00358 -0.01054 0.00852 -0.00243 2.06676 A11 2.03367 0.00163 0.00791 -0.00965 -0.00135 2.03232 A12 1.93215 0.00544 0.00965 0.01061 0.01987 1.95202 A13 1.90614 -0.00211 -0.00533 -0.00119 -0.00666 1.89948 A14 1.85948 -0.00667 -0.01926 0.00786 -0.01143 1.84805 A15 1.93400 -0.00078 -0.00299 -0.01022 -0.01360 1.92040 A16 1.78131 0.00270 0.01041 0.00495 0.01550 1.79681 A17 2.11489 0.00003 -0.00268 0.00444 0.00206 2.11694 A18 2.02762 0.00020 0.00392 -0.00564 -0.00185 2.02577 A19 2.14068 -0.00023 -0.00133 0.00119 -0.00026 2.14042 A20 2.09589 0.00118 -0.00203 0.00502 0.00296 2.09885 A21 2.11308 -0.00102 0.00103 -0.00414 -0.00309 2.10999 A22 2.07421 -0.00016 0.00098 -0.00089 0.00011 2.07432 A23 2.13599 -0.00047 0.00457 -0.00912 -0.00454 2.13145 A24 2.09815 -0.00028 -0.00215 0.00218 0.00004 2.09819 A25 2.04895 0.00077 -0.00241 0.00700 0.00459 2.05355 A26 2.11642 0.00125 0.00245 0.00019 0.00307 2.11949 A27 2.06274 -0.00157 0.00315 -0.00845 -0.00543 2.05732 A28 2.10399 0.00033 -0.00570 0.00823 0.00239 2.10638 A29 1.99469 -0.00022 -0.00253 0.00603 0.00259 1.99728 A30 2.03116 0.00290 0.00487 0.00483 0.00878 2.03995 A31 2.24943 -0.00182 -0.00059 -0.00301 -0.00451 2.24492 D1 -3.10823 0.00184 0.01609 0.05531 0.07144 -3.03679 D2 -1.03734 0.00007 0.00976 0.05419 0.06402 -0.97332 D3 1.10054 0.00279 0.02110 0.05301 0.07400 1.17453 D4 0.00209 -0.00260 -0.02022 0.01507 -0.00544 -0.00335 D5 -3.12979 -0.00548 -0.04066 -0.06333 -0.10370 3.04970 D6 -3.10564 -0.00397 -0.04542 -0.04449 -0.09032 3.08722 D7 -0.97772 -0.00727 -0.05752 -0.03245 -0.09038 -1.06810 D8 0.97024 -0.00235 -0.04289 -0.02164 -0.06497 0.90527 D9 0.02607 -0.00103 -0.02530 0.03514 0.00990 0.03597 D10 2.15398 -0.00433 -0.03740 0.04719 0.00985 2.16383 D11 -2.18123 0.00059 -0.02277 0.05800 0.03526 -2.14598 D12 3.12074 0.00256 0.03413 0.03703 0.07042 -3.09203 D13 -0.01176 0.00220 0.02202 0.04092 0.06249 0.05073 D14 -0.01178 -0.00019 0.01521 -0.03629 -0.02091 -0.03269 D15 3.13891 -0.00054 0.00310 -0.03239 -0.02884 3.11007 D16 -0.02597 0.00146 0.01840 -0.01615 0.00195 -0.02402 D17 3.11373 0.00132 0.01107 -0.01833 -0.00740 3.10633 D18 -2.19161 -0.00147 0.01593 -0.02971 -0.01407 -2.20568 D19 0.94809 -0.00161 0.00860 -0.03190 -0.02342 0.92467 D20 2.16741 -0.00081 0.01481 -0.03484 -0.02013 2.14728 D21 -0.97608 -0.00096 0.00749 -0.03703 -0.02948 -1.00556 D22 2.95673 -0.00450 -0.03333 -0.00418 -0.03773 2.91900 D23 -0.30750 0.00195 -0.01583 0.05614 0.04010 -0.26740 D24 -1.09935 -0.00354 -0.03083 -0.00372 -0.03435 -1.13369 D25 1.91961 0.00291 -0.01333 0.05659 0.04349 1.96310 D26 0.92975 -0.00580 -0.03730 -0.00990 -0.04721 0.88254 D27 -2.33448 0.00065 -0.01980 0.05041 0.03062 -2.30385 D28 0.01073 -0.00072 -0.00060 -0.00288 -0.00354 0.00719 D29 -3.13384 -0.00045 -0.00397 -0.00447 -0.00837 3.14097 D30 -3.12884 -0.00057 0.00713 -0.00054 0.00643 -3.12241 D31 0.00977 -0.00030 0.00377 -0.00213 0.00161 0.01138 D32 0.00545 -0.00061 -0.01115 0.00363 -0.00735 -0.00189 D33 3.13199 0.00029 -0.00219 0.00823 0.00615 3.13815 D34 -3.13323 -0.00087 -0.00786 0.00519 -0.00261 -3.13584 D35 -0.00669 0.00003 0.00110 0.00980 0.01088 0.00420 D36 -0.00466 0.00110 0.00309 0.01700 0.02014 0.01548 D37 3.12762 0.00145 0.01534 0.01292 0.02824 -3.12732 D38 -3.13161 0.00023 -0.00563 0.01255 0.00700 -3.12460 D39 0.00068 0.00058 0.00662 0.00847 0.01511 0.01579 Item Value Threshold Converged? Maximum Force 0.009523 0.000450 NO RMS Force 0.002791 0.000300 NO Maximum Displacement 0.256014 0.001800 NO RMS Displacement 0.061441 0.001200 NO Predicted change in Energy=-2.495406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233282 0.035415 0.082272 2 8 0 -0.007420 -0.001724 1.526260 3 6 0 1.133249 -0.034875 2.108270 4 6 0 2.461363 -0.045904 1.409117 5 6 0 3.670339 -0.013579 2.280265 6 6 0 3.564864 0.050964 3.619013 7 6 0 2.275444 0.081414 4.240363 8 6 0 1.116548 0.049055 3.513501 9 9 0 -0.060889 0.094799 4.116881 10 1 0 2.191019 0.130282 5.321129 11 1 0 4.446756 0.073530 4.245245 12 1 0 4.624555 -0.055983 1.771310 13 7 0 2.630063 -1.328702 0.475357 14 8 0 3.560422 -1.270878 -0.287391 15 8 0 1.853285 -2.239887 0.651754 16 1 0 2.491647 0.784457 0.693709 17 1 0 -1.305455 0.166265 -0.012718 18 1 0 0.299680 0.888739 -0.338490 19 1 0 0.084975 -0.905209 -0.358043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.462018 0.000000 3 C 2.444794 1.281000 0.000000 4 C 3.004704 2.471956 1.500941 0.000000 5 C 4.480160 3.754275 2.543003 1.490492 0.000000 6 C 5.189865 4.140484 2.863994 2.471990 1.344447 7 C 4.856495 3.547497 2.421560 2.840198 2.407642 8 C 3.687216 2.283640 1.407834 2.499194 2.836660 9 F 4.038728 2.592970 2.340363 3.703179 4.160165 10 H 5.773375 4.387663 3.386534 3.925297 3.384662 11 H 6.263750 5.219026 3.944330 3.464054 2.114606 12 H 5.143908 4.638770 3.507592 2.193327 1.082294 13 N 3.195947 3.133941 2.565316 1.595599 2.463618 14 O 4.029298 4.198759 3.627404 2.363605 2.861073 15 O 3.139279 3.039138 2.738972 2.399357 3.303056 16 H 2.891394 2.748920 2.125449 1.096461 2.131511 17 H 1.084296 2.020289 3.238259 4.031817 5.481664 18 H 1.090528 2.089145 2.744910 2.932671 4.362728 19 H 1.086249 2.091750 2.817633 3.083582 4.539880 6 7 8 9 10 6 C 0.000000 7 C 1.431645 0.000000 8 C 2.450589 1.368362 0.000000 9 F 3.660038 2.339631 1.323827 0.000000 10 H 2.188821 1.085159 2.104425 2.553930 0.000000 11 H 1.081855 2.171333 3.409741 4.509523 2.499820 12 H 2.132696 3.410781 3.918210 5.241929 4.307901 13 N 3.558075 4.036019 3.663230 4.746396 5.079655 14 O 4.123988 4.896980 4.707602 5.863154 5.940876 15 O 4.120937 4.294737 3.737864 4.595860 5.247363 16 H 3.201127 3.622122 3.222257 4.325411 4.683090 17 H 6.076411 5.560461 4.279492 4.313657 6.377816 18 H 5.198569 5.051861 4.026186 4.539899 6.015289 19 H 5.370369 5.188151 4.118690 4.587618 6.144969 11 12 13 14 15 11 H 0.000000 12 H 2.483695 0.000000 13 N 4.413465 2.697647 0.000000 14 O 4.810177 2.616600 1.204448 0.000000 15 O 4.999116 3.701726 1.210272 2.176071 0.000000 16 H 4.115978 2.533152 2.128915 2.515798 3.091265 17 H 7.157288 6.196544 4.238094 5.081100 4.026006 18 H 6.234856 4.903906 3.318143 3.911392 3.630781 19 H 6.416644 5.085579 2.711342 3.495344 2.434743 16 17 18 19 16 H 0.000000 17 H 3.911417 0.000000 18 H 2.425083 1.790127 0.000000 19 H 3.123015 1.789023 1.806857 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964881 2.501063 -0.615438 2 8 0 0.269257 1.832920 -0.205578 3 6 0 0.467611 0.567563 -0.183511 4 6 0 -0.540818 -0.473278 -0.574080 5 6 0 -0.078724 -1.889978 -0.542502 6 6 0 1.184779 -2.205077 -0.208118 7 6 0 2.118010 -1.175418 0.136106 8 6 0 1.772708 0.148658 0.137797 9 9 0 2.663196 1.078694 0.445341 10 1 0 3.136803 -1.430675 0.409006 11 1 0 1.513166 -3.235666 -0.186738 12 1 0 -0.820177 -2.637764 -0.792350 13 7 0 -1.840346 -0.417067 0.350042 14 8 0 -2.773486 -1.056882 -0.062975 15 8 0 -1.751691 0.210043 1.381367 16 1 0 -0.935065 -0.228894 -1.567595 17 1 0 -0.709967 3.554889 -0.602453 18 1 0 -1.225231 2.178106 -1.623985 19 1 0 -1.750611 2.281387 0.101715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2855822 0.9048115 0.6022941 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 728.3275377441 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.21D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198781/Gau-1502280.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999737 -0.005957 0.003455 0.021877 Ang= -2.63 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -650.991900316 A.U. after 13 cycles NFock= 13 Conv=0.80D-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 0.001999368 0.000481538 0.000107215 2 8 -0.003430433 -0.001643409 -0.002247310 3 6 0.001402442 0.004397951 0.001280561 4 6 -0.001175383 -0.003375198 -0.001409428 5 6 0.000242231 0.000922469 0.000601293 6 6 0.000247594 0.000124794 -0.001404884 7 6 -0.001184526 -0.000541785 0.000160428 8 6 0.001947149 -0.002524032 0.001852381 9 9 -0.000129330 0.000022894 -0.000224587 10 1 0.000320442 0.000343362 -0.000125000 11 1 0.000112592 0.000183709 -0.000100110 12 1 0.000190076 -0.000167115 0.000109102 13 7 0.002966767 -0.000895402 0.002007946 14 8 -0.001708575 0.001680730 -0.000226049 15 8 -0.001744175 0.001294790 0.000520414 16 1 0.000464908 0.000048425 -0.000121412 17 1 0.000109127 0.000253556 -0.000294651 18 1 -0.000187385 -0.000249466 -0.000403313 19 1 -0.000442890 -0.000357811 -0.000082594 ------------------------------------------------------------------- Cartesian Forces: Max 0.004397951 RMS 0.001363365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004263852 RMS 0.001089501 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.83D-03 DEPred=-2.50D-03 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 2.5227D-01 8.0776D-01 Trust test= 7.31D-01 RLast= 2.69D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00657 0.00769 0.01669 0.01881 Eigenvalues --- 0.02007 0.02174 0.02230 0.02276 0.02435 Eigenvalues --- 0.03659 0.04437 0.06273 0.06739 0.07262 Eigenvalues --- 0.10212 0.10760 0.15370 0.15999 0.16000 Eigenvalues --- 0.16003 0.16015 0.16084 0.18199 0.20424 Eigenvalues --- 0.20947 0.22601 0.24142 0.24688 0.24999 Eigenvalues --- 0.25394 0.26662 0.31081 0.33333 0.34269 Eigenvalues --- 0.34947 0.35257 0.35337 0.35413 0.35505 Eigenvalues --- 0.35665 0.35781 0.37133 0.39984 0.43647 Eigenvalues --- 0.48903 0.54467 0.57948 0.74384 1.01246 Eigenvalues --- 1.03036 RFO step: Lambda=-1.22782334D-03 EMin= 2.06508628D-03 Quartic linear search produced a step of -0.02420. Iteration 1 RMS(Cart)= 0.07672863 RMS(Int)= 0.00326268 Iteration 2 RMS(Cart)= 0.00370092 RMS(Int)= 0.00027598 Iteration 3 RMS(Cart)= 0.00001335 RMS(Int)= 0.00027579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76281 0.00044 -0.00012 -0.00147 -0.00159 2.76122 R2 2.04902 -0.00005 0.00001 0.00019 0.00020 2.04923 R3 2.06080 -0.00013 -0.00001 -0.00089 -0.00090 2.05990 R4 2.05271 0.00021 0.00007 0.00346 0.00354 2.05625 R5 2.42074 0.00303 -0.00010 -0.00127 -0.00137 2.41937 R6 2.83637 -0.00111 -0.00001 -0.00773 -0.00793 2.82844 R7 2.66042 0.00114 -0.00021 -0.00003 -0.00030 2.66012 R8 2.81662 -0.00013 0.00002 0.00033 0.00025 2.81687 R9 3.01525 -0.00307 0.00005 -0.00939 -0.00934 3.00590 R10 2.07201 0.00013 -0.00005 -0.00043 -0.00048 2.07153 R11 2.54064 -0.00111 0.00007 0.00037 0.00052 2.54116 R12 2.04524 0.00012 0.00000 0.00030 0.00030 2.04554 R13 2.70542 0.00075 -0.00003 0.00097 0.00111 2.70653 R14 2.04441 0.00004 0.00000 0.00011 0.00011 2.04452 R15 2.58583 -0.00034 0.00006 0.00071 0.00088 2.58670 R16 2.05065 -0.00013 0.00000 -0.00019 -0.00019 2.05047 R17 2.50167 0.00001 0.00004 0.00123 0.00127 2.50294 R18 2.27608 -0.00110 0.00002 -0.00034 -0.00032 2.27576 R19 2.28708 0.00022 -0.00004 -0.00049 -0.00053 2.28655 A1 1.81558 0.00024 -0.00005 0.00028 0.00022 1.81581 A2 1.90229 0.00078 -0.00009 0.00238 0.00228 1.90457 A3 1.91038 -0.00005 -0.00023 -0.00608 -0.00632 1.90406 A4 1.93374 -0.00045 0.00022 0.00137 0.00158 1.93532 A5 1.93767 -0.00037 0.00017 0.00173 0.00190 1.93957 A6 1.95843 -0.00009 -0.00003 0.00022 0.00019 1.95862 A7 2.19809 -0.00401 -0.00010 -0.02791 -0.02801 2.17008 A8 2.18520 -0.00391 -0.00017 -0.03116 -0.03140 2.15381 A9 2.02795 0.00426 0.00019 0.03063 0.03083 2.05878 A10 2.06676 -0.00029 0.00006 0.00437 0.00336 2.07012 A11 2.03232 0.00078 0.00003 0.00151 0.00102 2.03334 A12 1.95202 -0.00166 -0.00048 -0.01790 -0.01833 1.93369 A13 1.89948 0.00011 0.00016 0.00509 0.00541 1.90489 A14 1.84805 0.00101 0.00028 0.01401 0.01478 1.86283 A15 1.92040 -0.00058 0.00033 0.00206 0.00233 1.92273 A16 1.79681 0.00028 -0.00038 -0.00567 -0.00618 1.79063 A17 2.11694 -0.00040 -0.00005 -0.00126 -0.00180 2.11514 A18 2.02577 0.00039 0.00004 0.00135 0.00156 2.02733 A19 2.14042 0.00001 0.00001 -0.00029 -0.00011 2.14030 A20 2.09885 0.00030 -0.00007 -0.00011 -0.00036 2.09849 A21 2.10999 -0.00029 0.00007 0.00009 0.00023 2.11022 A22 2.07432 -0.00001 -0.00000 -0.00007 -0.00001 2.07431 A23 2.13145 -0.00005 0.00011 0.00087 0.00080 2.13225 A24 2.09819 -0.00029 -0.00000 -0.00133 -0.00130 2.09689 A25 2.05355 0.00034 -0.00011 0.00049 0.00040 2.05395 A26 2.11949 -0.00032 -0.00007 -0.00298 -0.00356 2.11593 A27 2.05732 -0.00016 0.00013 0.00266 0.00284 2.06016 A28 2.10638 0.00048 -0.00006 0.00035 0.00036 2.10674 A29 1.99728 -0.00015 -0.00006 0.00006 -0.00014 1.99714 A30 2.03995 -0.00197 -0.00021 -0.00841 -0.00875 2.03119 A31 2.24492 0.00221 0.00011 0.00986 0.00983 2.25475 D1 -3.03679 0.00045 -0.00173 0.07039 0.06866 -2.96813 D2 -0.97332 0.00042 -0.00155 0.07323 0.07168 -0.90164 D3 1.17453 0.00078 -0.00179 0.07113 0.06934 1.24388 D4 -0.00335 0.00021 0.00013 -0.01530 -0.01516 -0.01851 D5 3.04970 0.00108 0.00251 0.03720 0.03970 3.08940 D6 3.08722 0.00034 0.00219 -0.02943 -0.02807 3.05915 D7 -1.06810 0.00095 0.00219 -0.02411 -0.02246 -1.09056 D8 0.90527 0.00044 0.00157 -0.03768 -0.03664 0.86863 D9 0.03597 -0.00075 -0.00024 -0.08415 -0.08452 -0.04855 D10 2.16383 -0.00015 -0.00024 -0.07883 -0.07891 2.08492 D11 -2.14598 -0.00065 -0.00085 -0.09241 -0.09309 -2.23907 D12 -3.09203 0.00030 -0.00170 0.02101 0.01819 -3.07384 D13 0.05073 -0.00023 -0.00151 -0.00890 -0.01133 0.03940 D14 -0.03269 0.00089 0.00051 0.06776 0.06841 0.03572 D15 3.11007 0.00036 0.00070 0.03784 0.03889 -3.13422 D16 -0.02402 0.00008 -0.00005 0.04941 0.04922 0.02520 D17 3.10633 -0.00011 0.00018 0.03008 0.03028 3.13661 D18 -2.20568 0.00090 0.00034 0.06062 0.06074 -2.14493 D19 0.92467 0.00072 0.00057 0.04129 0.04180 0.96647 D20 2.14728 0.00034 0.00049 0.05929 0.05943 2.20671 D21 -1.00556 0.00015 0.00071 0.03996 0.04049 -0.96507 D22 2.91900 -0.00163 0.00091 -0.13527 -0.13410 2.78490 D23 -0.26740 0.00046 -0.00097 -0.10260 -0.10331 -0.37071 D24 -1.13369 -0.00101 0.00083 -0.13517 -0.13449 -1.26819 D25 1.96310 0.00108 -0.00105 -0.10250 -0.10370 1.85939 D26 0.88254 -0.00115 0.00114 -0.12982 -0.12878 0.75376 D27 -2.30385 0.00094 -0.00074 -0.09714 -0.09799 -2.40184 D28 0.00719 0.00047 0.00009 0.00476 0.00491 0.01209 D29 3.14097 0.00013 0.00020 -0.00761 -0.00731 3.13367 D30 -3.12241 0.00067 -0.00016 0.02537 0.02508 -3.09732 D31 0.01138 0.00033 -0.00004 0.01299 0.01287 0.02425 D32 -0.00189 -0.00039 0.00018 -0.02650 -0.02617 -0.02806 D33 3.13815 -0.00015 -0.00015 -0.00892 -0.00910 3.12905 D34 -3.13584 -0.00006 0.00006 -0.01438 -0.01421 3.13314 D35 0.00420 0.00019 -0.00026 0.00321 0.00286 0.00706 D36 0.01548 -0.00033 -0.00049 -0.01208 -0.01268 0.00280 D37 -3.12732 0.00022 -0.00068 0.01867 0.01763 -3.10969 D38 -3.12460 -0.00057 -0.00017 -0.02924 -0.02935 3.12924 D39 0.01579 -0.00002 -0.00037 0.00151 0.00096 0.01675 Item Value Threshold Converged? Maximum Force 0.004264 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.319620 0.001800 NO RMS Displacement 0.077205 0.001200 NO Predicted change in Energy=-7.097372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166416 0.054129 0.064102 2 8 0 -0.011039 0.008937 1.516291 3 6 0 1.116853 -0.022450 2.121249 4 6 0 2.433444 -0.039896 1.409539 5 6 0 3.652564 0.033346 2.264143 6 6 0 3.561249 0.081782 3.604886 7 6 0 2.278987 0.048727 4.242073 8 6 0 1.111726 0.000494 3.528730 9 9 0 -0.059573 0.007154 4.147042 10 1 0 2.207532 0.076137 5.324431 11 1 0 4.449359 0.127527 4.221087 12 1 0 4.601700 0.015499 1.744021 13 7 0 2.576548 -1.350043 0.518907 14 8 0 3.395281 -1.267525 -0.360385 15 8 0 1.870537 -2.285152 0.820890 16 1 0 2.448052 0.760796 0.660972 17 1 0 -1.222527 0.252611 -0.081391 18 1 0 0.440348 0.867085 -0.334844 19 1 0 0.112539 -0.910979 -0.353941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.461177 0.000000 3 C 2.425799 1.280273 0.000000 4 C 2.928876 2.447300 1.496746 0.000000 5 C 4.407406 3.739233 2.540346 1.490626 0.000000 6 C 5.141343 4.138692 2.861313 2.471093 1.344722 7 C 4.841020 3.560293 2.419404 2.838126 2.408143 8 C 3.693261 2.304470 1.407677 2.497908 2.838329 9 F 4.084608 2.631199 2.342796 3.702874 4.162445 10 H 5.771238 4.407778 3.385214 3.923122 3.384570 11 H 6.212189 5.217770 3.941751 3.463632 2.115037 12 H 5.055547 4.618361 3.505409 2.194602 1.082453 13 N 3.114867 3.088236 2.541793 1.590656 2.473343 14 O 3.822649 4.093199 3.591650 2.358990 2.940512 15 O 3.192827 3.047418 2.716394 2.388419 3.260986 16 H 2.773279 2.709980 2.125552 1.096208 2.133117 17 H 1.084404 2.019819 3.224900 3.959111 5.414436 18 H 1.090054 2.089705 2.698393 2.799628 4.215232 19 H 1.088121 2.087889 2.815083 3.042244 4.503098 6 7 8 9 10 6 C 0.000000 7 C 1.432234 0.000000 8 C 2.452054 1.368825 0.000000 9 F 3.661947 2.340860 1.324498 0.000000 10 H 2.188474 1.085061 2.105007 2.555537 0.000000 11 H 1.081913 2.171903 3.411053 4.511146 2.499159 12 H 2.133014 3.411211 3.919863 5.244239 4.307558 13 N 3.541613 3.988366 3.609527 4.685561 5.026254 14 O 4.191843 4.915409 4.684838 5.820457 5.960982 15 O 4.026353 4.161528 3.623861 4.476972 5.096188 16 H 3.219767 3.655121 3.253899 4.359913 4.719583 17 H 6.041716 5.567271 4.306423 4.392306 6.404636 18 H 5.087062 4.999847 4.016084 4.590937 5.981299 19 H 5.343359 5.170868 4.111483 4.596894 6.132479 11 12 13 14 15 11 H 0.000000 12 H 2.484273 0.000000 13 N 4.404176 2.732554 0.000000 14 O 4.903788 2.744107 1.204279 0.000000 15 O 4.902314 3.688417 1.209990 2.180784 0.000000 16 H 4.132877 2.523224 2.119513 2.460590 3.104336 17 H 7.120200 6.108189 4.166753 4.869579 4.101390 18 H 6.113560 4.729030 3.194980 3.645387 3.649351 19 H 6.388848 5.041068 2.650657 3.302054 2.521733 16 17 18 19 16 H 0.000000 17 H 3.779220 0.000000 18 H 2.243618 1.790801 0.000000 19 H 3.046227 1.791822 1.808130 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153665 2.371035 -0.650536 2 8 0 0.144107 1.840686 -0.238765 3 6 0 0.439740 0.595301 -0.211983 4 6 0 -0.524132 -0.488550 -0.581397 5 6 0 0.013450 -1.878734 -0.600293 6 6 0 1.291764 -2.135569 -0.271314 7 6 0 2.163699 -1.069213 0.120997 8 6 0 1.752781 0.236228 0.146550 9 9 0 2.593869 1.203663 0.479622 10 1 0 3.191663 -1.279610 0.397368 11 1 0 1.675214 -3.147217 -0.279555 12 1 0 -0.689513 -2.658654 -0.863492 13 7 0 -1.772772 -0.493752 0.404026 14 8 0 -2.749269 -1.047227 -0.032328 15 8 0 -1.611173 0.036880 1.479382 16 1 0 -0.982965 -0.247669 -1.547379 17 1 0 -0.989776 3.440532 -0.722985 18 1 0 -1.419043 1.951925 -1.621175 19 1 0 -1.892135 2.138284 0.113987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2967942 0.9070318 0.6175544 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 730.6373554093 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.28D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198781/Gau-1502280.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999642 -0.002887 -0.008316 -0.025282 Ang= -3.07 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) = -650.992267338 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390218 0.000369822 0.000732089 2 8 -0.004760447 -0.000849367 0.000237388 3 6 0.003957219 -0.000514789 0.001230976 4 6 0.001030030 0.001556232 0.000036784 5 6 0.000358448 -0.001503004 -0.000310845 6 6 0.000391817 -0.000968766 -0.001683425 7 6 -0.001234517 0.000862295 -0.000486336 8 6 -0.000673210 0.000640252 0.000529232 9 9 0.000030124 -0.000429982 -0.000526349 10 1 0.000168505 -0.000259977 -0.000051197 11 1 0.000032973 0.000297458 -0.000063918 12 1 0.000385481 0.000435168 0.000218739 13 7 0.000477051 0.001837773 0.000645403 14 8 -0.000160877 -0.000846604 0.000642298 15 8 0.000169497 -0.000806136 -0.000161468 16 1 0.000878224 -0.000006695 0.000974277 17 1 0.000216322 -0.000098576 -0.000749103 18 1 -0.000654663 -0.000202146 -0.001107945 19 1 -0.001002195 0.000487040 -0.000106599 ------------------------------------------------------------------- Cartesian Forces: Max 0.004760447 RMS 0.001087864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005581536 RMS 0.001116200 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 5 6 DE= -3.67D-04 DEPred=-7.10D-04 R= 5.17D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 4.2426D-01 1.1711D+00 Trust test= 5.17D-01 RLast= 3.90D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00578 0.00821 0.01734 0.01880 Eigenvalues --- 0.02041 0.02198 0.02245 0.02325 0.02466 Eigenvalues --- 0.03860 0.04736 0.06108 0.06319 0.07300 Eigenvalues --- 0.10197 0.10797 0.14790 0.15993 0.15998 Eigenvalues --- 0.16006 0.16076 0.16108 0.18456 0.19775 Eigenvalues --- 0.20540 0.22560 0.24175 0.24619 0.25023 Eigenvalues --- 0.25211 0.26961 0.30862 0.33218 0.34281 Eigenvalues --- 0.34974 0.35255 0.35266 0.35347 0.35501 Eigenvalues --- 0.35662 0.35781 0.39056 0.40189 0.43447 Eigenvalues --- 0.48865 0.54610 0.57906 0.77076 1.01221 Eigenvalues --- 1.02959 RFO step: Lambda=-2.37763022D-04 EMin= 2.36427868D-03 Quartic linear search produced a step of -0.28969. Iteration 1 RMS(Cart)= 0.02895034 RMS(Int)= 0.00049864 Iteration 2 RMS(Cart)= 0.00053205 RMS(Int)= 0.00006475 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00006475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76122 0.00135 0.00046 0.00259 0.00305 2.76428 R2 2.04923 -0.00013 -0.00006 -0.00029 -0.00035 2.04887 R3 2.05990 -0.00011 0.00026 -0.00017 0.00009 2.06000 R4 2.05625 -0.00065 -0.00102 -0.00050 -0.00153 2.05472 R5 2.41937 0.00558 0.00040 0.00582 0.00622 2.42559 R6 2.82844 0.00215 0.00230 0.00078 0.00310 2.83154 R7 2.66012 -0.00074 0.00009 0.00182 0.00192 2.66205 R8 2.81687 -0.00071 -0.00007 -0.00112 -0.00117 2.81570 R9 3.00590 -0.00074 0.00271 -0.00752 -0.00482 3.00109 R10 2.07153 -0.00066 0.00014 -0.00063 -0.00049 2.07104 R11 2.54116 -0.00150 -0.00015 -0.00274 -0.00291 2.53825 R12 2.04554 0.00023 -0.00009 0.00049 0.00040 2.04594 R13 2.70653 0.00083 -0.00032 0.00262 0.00227 2.70880 R14 2.04452 0.00000 -0.00003 0.00004 0.00001 2.04453 R15 2.58670 -0.00059 -0.00025 -0.00156 -0.00183 2.58487 R16 2.05047 -0.00007 0.00005 -0.00028 -0.00023 2.05024 R17 2.50294 -0.00027 -0.00037 -0.00117 -0.00153 2.50141 R18 2.27576 -0.00064 0.00009 -0.00084 -0.00074 2.27501 R19 2.28655 0.00048 0.00015 0.00085 0.00101 2.28756 A1 1.81581 0.00058 -0.00007 0.00411 0.00403 1.81983 A2 1.90457 0.00197 -0.00066 0.01129 0.01060 1.91517 A3 1.90406 0.00026 0.00183 0.00014 0.00195 1.90601 A4 1.93532 -0.00103 -0.00046 -0.00627 -0.00675 1.92856 A5 1.93957 -0.00116 -0.00055 -0.00739 -0.00795 1.93162 A6 1.95862 -0.00044 -0.00005 -0.00096 -0.00105 1.95757 A7 2.17008 0.00355 0.00811 -0.00430 0.00382 2.17390 A8 2.15381 0.00448 0.00910 0.00469 0.01385 2.16765 A9 2.05878 -0.00359 -0.00893 -0.00405 -0.01295 2.04583 A10 2.07012 -0.00090 -0.00097 -0.00040 -0.00113 2.06899 A11 2.03334 0.00093 -0.00029 0.00166 0.00146 2.03480 A12 1.93369 0.00007 0.00531 -0.00330 0.00200 1.93568 A13 1.90489 0.00016 -0.00157 0.00562 0.00401 1.90890 A14 1.86283 -0.00148 -0.00428 -0.00309 -0.00748 1.85535 A15 1.92273 -0.00054 -0.00068 -0.00679 -0.00742 1.91531 A16 1.79063 0.00082 0.00179 0.00622 0.00800 1.79863 A17 2.11514 -0.00073 0.00052 -0.00206 -0.00146 2.11368 A18 2.02733 0.00078 -0.00045 0.00259 0.00209 2.02941 A19 2.14030 -0.00004 0.00003 -0.00034 -0.00036 2.13994 A20 2.09849 0.00036 0.00011 0.00233 0.00247 2.10096 A21 2.11022 -0.00025 -0.00007 -0.00202 -0.00212 2.10811 A22 2.07431 -0.00011 0.00000 -0.00022 -0.00025 2.07406 A23 2.13225 0.00049 -0.00023 -0.00057 -0.00077 2.13148 A24 2.09689 -0.00040 0.00038 -0.00157 -0.00123 2.09566 A25 2.05395 -0.00009 -0.00012 0.00223 0.00209 2.05603 A26 2.11593 -0.00013 0.00103 -0.00094 0.00019 2.11612 A27 2.06016 -0.00052 -0.00082 -0.00289 -0.00374 2.05642 A28 2.10674 0.00066 -0.00011 0.00393 0.00379 2.11054 A29 1.99714 0.00050 0.00004 0.00187 0.00196 1.99909 A30 2.03119 0.00045 0.00254 -0.00100 0.00158 2.03277 A31 2.25475 -0.00096 -0.00285 -0.00076 -0.00357 2.25118 D1 -2.96813 -0.00002 -0.01989 0.06142 0.04152 -2.92661 D2 -0.90164 0.00002 -0.02077 0.06166 0.04088 -0.86076 D3 1.24388 0.00089 -0.02009 0.06775 0.04768 1.29156 D4 -0.01851 0.00028 0.00439 0.00635 0.01075 -0.00776 D5 3.08940 0.00030 -0.01150 0.01485 0.00335 3.09274 D6 3.05915 0.00050 0.00813 0.00859 0.01692 3.07607 D7 -1.09056 -0.00073 0.00651 0.00293 0.00956 -1.08100 D8 0.86863 0.00036 0.01061 0.01171 0.02246 0.89109 D9 -0.04855 0.00052 0.02448 0.00010 0.02463 -0.02392 D10 2.08492 -0.00071 0.02286 -0.00555 0.01727 2.10219 D11 -2.23907 0.00039 0.02697 0.00323 0.03016 -2.20891 D12 -3.07384 -0.00038 -0.00527 -0.00362 -0.00861 -3.08244 D13 0.03940 -0.00000 0.00328 0.00058 0.00406 0.04347 D14 0.03572 -0.00025 -0.01982 0.00457 -0.01526 0.02046 D15 -3.13422 0.00013 -0.01127 0.00876 -0.00259 -3.13681 D16 0.02520 -0.00043 -0.01426 -0.00379 -0.01802 0.00719 D17 3.13661 -0.00016 -0.00877 0.00294 -0.00583 3.13078 D18 -2.14493 0.00001 -0.01760 0.00190 -0.01564 -2.16057 D19 0.96647 0.00028 -0.01211 0.00864 -0.00345 0.96302 D20 2.20671 0.00006 -0.01722 -0.00062 -0.01778 2.18893 D21 -0.96507 0.00033 -0.01173 0.00611 -0.00559 -0.97066 D22 2.78490 0.00055 0.03885 -0.00444 0.03436 2.81926 D23 -0.37071 -0.00004 0.02993 0.00245 0.03234 -0.33837 D24 -1.26819 0.00073 0.03896 -0.00677 0.03223 -1.23596 D25 1.85939 0.00013 0.03004 0.00012 0.03020 1.88959 D26 0.75376 -0.00009 0.03731 -0.01282 0.02450 0.77826 D27 -2.40184 -0.00069 0.02839 -0.00593 0.02247 -2.37937 D28 0.01209 0.00003 -0.00142 0.00280 0.00136 0.01345 D29 3.13367 0.00027 0.00212 0.00730 0.00938 -3.14013 D30 -3.09732 -0.00027 -0.00727 -0.00442 -0.01165 -3.10898 D31 0.02425 -0.00003 -0.00373 0.00007 -0.00363 0.02062 D32 -0.02806 0.00030 0.00758 0.00214 0.00968 -0.01839 D33 3.12905 -0.00012 0.00264 -0.00458 -0.00193 3.12712 D34 3.13314 0.00007 0.00412 -0.00225 0.00183 3.13497 D35 0.00706 -0.00035 -0.00083 -0.00897 -0.00977 -0.00271 D36 0.00280 -0.00022 0.00367 -0.00600 -0.00228 0.00051 D37 -3.10969 -0.00059 -0.00511 -0.01019 -0.01522 -3.12491 D38 3.12924 0.00018 0.00850 0.00053 0.00904 3.13828 D39 0.01675 -0.00018 -0.00028 -0.00366 -0.00390 0.01285 Item Value Threshold Converged? Maximum Force 0.005582 0.000450 NO RMS Force 0.001116 0.000300 NO Maximum Displacement 0.142418 0.001800 NO RMS Displacement 0.028944 0.001200 NO Predicted change in Energy=-1.983729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188592 0.038286 0.069402 2 8 0 -0.013464 0.005886 1.521311 3 6 0 1.123127 -0.020751 2.117123 4 6 0 2.444360 -0.032226 1.410455 5 6 0 3.660536 0.023447 2.269483 6 6 0 3.562834 0.072471 3.608210 7 6 0 2.277371 0.055573 4.242274 8 6 0 1.113248 0.011266 3.525419 9 9 0 -0.061662 0.015448 4.135104 10 1 0 2.204577 0.081796 5.324451 11 1 0 4.449362 0.114129 4.226980 12 1 0 4.612557 0.004405 1.754254 13 7 0 2.593940 -1.331519 0.509595 14 8 0 3.442465 -1.255216 -0.341007 15 8 0 1.863589 -2.259525 0.775604 16 1 0 2.471526 0.781852 0.677218 17 1 0 -1.236894 0.278504 -0.068023 18 1 0 0.441108 0.817689 -0.359939 19 1 0 0.037174 -0.943335 -0.340110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.462792 0.000000 3 C 2.432541 1.283565 0.000000 4 C 2.955643 2.460617 1.498388 0.000000 5 C 4.433549 3.749445 2.542363 1.490004 0.000000 6 C 5.157278 4.141193 2.860804 2.468212 1.343182 7 C 4.847075 3.557250 2.419581 2.838097 2.409581 8 C 3.693179 2.299121 1.408695 2.499365 2.840106 9 F 4.067748 2.614255 2.340360 3.702179 4.163576 10 H 5.774486 4.403332 3.386296 3.922991 3.384679 11 H 6.229111 5.220074 3.941259 3.460385 2.112408 12 H 5.088310 4.631882 3.508337 2.195591 1.082667 13 N 3.132510 3.100125 2.542744 1.588107 2.463892 14 O 3.876358 4.123354 3.598004 2.357867 2.914994 15 O 3.160712 3.035044 2.712944 2.387716 3.266902 16 H 2.828172 2.736749 2.129713 1.095947 2.127024 17 H 1.084218 2.024126 3.230189 3.979206 5.432661 18 H 1.090103 2.098753 2.702586 2.805293 4.231949 19 H 1.087313 2.090089 2.840502 3.112738 4.568741 6 7 8 9 10 6 C 0.000000 7 C 1.433436 0.000000 8 C 2.451748 1.367855 0.000000 9 F 3.663036 2.341830 1.323687 0.000000 10 H 2.188705 1.084939 2.105347 2.560231 0.000000 11 H 1.081917 2.172834 3.410634 4.513038 2.498909 12 H 2.131597 3.412617 3.922020 5.245655 4.307048 13 N 3.537139 3.994638 3.618109 4.691573 5.033080 14 O 4.168160 4.907349 4.688121 5.824866 5.951250 15 O 4.043426 4.189117 3.644309 4.490917 5.127383 16 H 3.207006 3.643460 3.248226 4.354468 4.707241 17 H 6.049341 5.565826 4.302024 4.372260 6.400093 18 H 5.103599 5.013287 4.024687 4.593668 5.996970 19 H 5.389932 5.197552 4.124502 4.577836 6.151079 11 12 13 14 15 11 H 0.000000 12 H 2.480534 0.000000 13 N 4.399027 2.721890 0.000000 14 O 4.873957 2.710328 1.203886 0.000000 15 O 4.922647 3.693232 1.210524 2.179061 0.000000 16 H 4.118070 2.519612 2.123540 2.475712 3.103102 17 H 7.127943 6.132854 4.195367 4.931857 4.094666 18 H 6.131959 4.746813 3.163838 3.647661 3.575214 19 H 6.437697 5.120420 2.722084 3.419543 2.512562 16 17 18 19 16 H 0.000000 17 H 3.815904 0.000000 18 H 2.280258 1.786512 0.000000 19 H 3.152348 1.786105 1.806864 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115135 2.404986 -0.634308 2 8 0 0.174540 1.841488 -0.235599 3 6 0 0.444986 0.586952 -0.212371 4 6 0 -0.527451 -0.491183 -0.582719 5 6 0 -0.008293 -1.887809 -0.578026 6 6 0 1.266453 -2.153140 -0.248234 7 6 0 2.154779 -1.091624 0.124323 8 6 0 1.757899 0.217297 0.139815 9 9 0 2.603547 1.180691 0.469811 10 1 0 3.179748 -1.312958 0.402786 11 1 0 1.638363 -3.169125 -0.247844 12 1 0 -0.717783 -2.663764 -0.836261 13 7 0 -1.783789 -0.479295 0.388650 14 8 0 -2.749832 -1.058573 -0.036249 15 8 0 -1.640629 0.086849 1.449006 16 1 0 -0.968004 -0.263344 -1.560012 17 1 0 -0.919418 3.465159 -0.749440 18 1 0 -1.429509 1.969606 -1.582959 19 1 0 -1.840854 2.232291 0.156740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2925012 0.9099882 0.6140737 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 730.2578465020 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.26D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198781/Gau-1502280.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999983 0.001977 0.001546 0.005352 Ang= 0.68 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -650.992495437 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -0.000098149 0.000746875 0.000019360 2 8 -0.000741129 -0.000862513 -0.001240628 3 6 0.000578081 0.000616352 0.001341635 4 6 0.000347517 -0.000123624 -0.000568186 5 6 0.000189152 -0.000254330 -0.000096491 6 6 0.000237581 -0.000080738 0.000138191 7 6 -0.000052564 0.000038947 -0.000307515 8 6 -0.000244205 -0.000239566 -0.000765241 9 9 -0.000049929 -0.000015820 0.000177628 10 1 0.000084461 -0.000010906 0.000008269 11 1 -0.000057441 0.000056853 0.000144419 12 1 0.000029983 0.000098547 0.000065870 13 7 -0.000382197 0.001190875 -0.000150957 14 8 0.000241452 -0.000268068 0.000129424 15 8 -0.000062059 -0.000460335 0.000295657 16 1 0.000123789 -0.000086197 0.000245109 17 1 -0.000198045 0.000127676 0.000194523 18 1 0.000009363 -0.000295159 -0.000123228 19 1 0.000044340 -0.000178870 0.000492165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341635 RMS 0.000419738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001177656 RMS 0.000289752 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 5 6 7 DE= -2.28D-04 DEPred=-1.98D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 7.1352D-01 3.8920D-01 Trust test= 1.15D+00 RLast= 1.30D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00445 0.00813 0.01727 0.01881 Eigenvalues --- 0.02038 0.02196 0.02312 0.02325 0.02513 Eigenvalues --- 0.03827 0.04598 0.06245 0.06621 0.07295 Eigenvalues --- 0.10240 0.10649 0.15085 0.15870 0.15998 Eigenvalues --- 0.16001 0.16032 0.16882 0.18230 0.20007 Eigenvalues --- 0.21023 0.22519 0.23944 0.24816 0.24950 Eigenvalues --- 0.25414 0.27063 0.31078 0.33359 0.34265 Eigenvalues --- 0.34965 0.35268 0.35346 0.35413 0.35506 Eigenvalues --- 0.35668 0.35781 0.39806 0.40779 0.43746 Eigenvalues --- 0.48997 0.54866 0.57951 0.75053 1.01127 Eigenvalues --- 1.03087 RFO step: Lambda=-7.25369263D-05 EMin= 2.49380532D-03 Quartic linear search produced a step of 0.21592. Iteration 1 RMS(Cart)= 0.02258202 RMS(Int)= 0.00058463 Iteration 2 RMS(Cart)= 0.00060568 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76428 -0.00054 0.00066 -0.00208 -0.00142 2.76285 R2 2.04887 0.00020 -0.00008 0.00071 0.00063 2.04951 R3 2.06000 -0.00016 0.00002 -0.00061 -0.00059 2.05940 R4 2.05472 -0.00002 -0.00033 0.00027 -0.00006 2.05466 R5 2.42559 0.00117 0.00134 0.00148 0.00283 2.42841 R6 2.83154 0.00053 0.00067 0.00115 0.00182 2.83336 R7 2.66205 -0.00065 0.00042 -0.00179 -0.00138 2.66067 R8 2.81570 0.00025 -0.00025 0.00108 0.00082 2.81652 R9 3.00109 -0.00055 -0.00104 -0.00303 -0.00407 2.99702 R10 2.07104 -0.00022 -0.00011 -0.00076 -0.00086 2.07018 R11 2.53825 0.00003 -0.00063 0.00026 -0.00036 2.53788 R12 2.04594 -0.00001 0.00009 -0.00005 0.00004 2.04599 R13 2.70880 -0.00003 0.00049 -0.00002 0.00048 2.70928 R14 2.04453 0.00004 0.00000 0.00013 0.00013 2.04466 R15 2.58487 0.00007 -0.00040 0.00010 -0.00029 2.58458 R16 2.05024 0.00000 -0.00005 0.00002 -0.00003 2.05021 R17 2.50141 0.00013 -0.00033 0.00031 -0.00002 2.50139 R18 2.27501 0.00006 -0.00016 0.00005 -0.00011 2.27491 R19 2.28756 0.00046 0.00022 0.00053 0.00074 2.28830 A1 1.81983 -0.00024 0.00087 -0.00137 -0.00051 1.81932 A2 1.91517 0.00050 0.00229 0.00416 0.00644 1.92160 A3 1.90601 -0.00089 0.00042 -0.00812 -0.00771 1.89830 A4 1.92856 0.00017 -0.00146 0.00248 0.00101 1.92958 A5 1.93162 0.00029 -0.00172 0.00204 0.00031 1.93193 A6 1.95757 0.00012 -0.00023 0.00057 0.00034 1.95791 A7 2.17390 0.00118 0.00082 0.00297 0.00379 2.17770 A8 2.16765 0.00049 0.00299 -0.00081 0.00217 2.16982 A9 2.04583 -0.00038 -0.00280 0.00084 -0.00196 2.04387 A10 2.06899 -0.00011 -0.00024 0.00032 0.00006 2.06905 A11 2.03480 0.00012 0.00032 0.00006 0.00036 2.03517 A12 1.93568 -0.00021 0.00043 -0.00343 -0.00300 1.93268 A13 1.90890 0.00006 0.00087 0.00203 0.00290 1.91180 A14 1.85535 -0.00003 -0.00162 -0.00001 -0.00162 1.85373 A15 1.91531 -0.00009 -0.00160 -0.00043 -0.00202 1.91328 A16 1.79863 0.00015 0.00173 0.00193 0.00365 1.80228 A17 2.11368 -0.00016 -0.00032 -0.00050 -0.00083 2.11285 A18 2.02941 0.00016 0.00045 0.00081 0.00126 2.03067 A19 2.13994 0.00000 -0.00008 -0.00027 -0.00035 2.13959 A20 2.10096 -0.00017 0.00053 -0.00071 -0.00018 2.10078 A21 2.10811 0.00024 -0.00046 0.00158 0.00112 2.10922 A22 2.07406 -0.00007 -0.00005 -0.00086 -0.00092 2.07315 A23 2.13148 0.00034 -0.00017 0.00149 0.00132 2.13280 A24 2.09566 -0.00026 -0.00026 -0.00147 -0.00174 2.09392 A25 2.05603 -0.00008 0.00045 -0.00002 0.00042 2.05646 A26 2.11612 -0.00002 0.00004 -0.00078 -0.00075 2.11537 A27 2.05642 0.00018 -0.00081 0.00131 0.00050 2.05692 A28 2.11054 -0.00016 0.00082 -0.00053 0.00028 2.11082 A29 1.99909 0.00024 0.00042 0.00122 0.00163 2.00073 A30 2.03277 -0.00012 0.00034 -0.00100 -0.00067 2.03211 A31 2.25118 -0.00012 -0.00077 -0.00034 -0.00112 2.25007 D1 -2.92661 0.00005 0.00896 0.04348 0.05244 -2.87417 D2 -0.86076 0.00037 0.00883 0.04764 0.05647 -0.80429 D3 1.29156 0.00027 0.01029 0.04571 0.05600 1.34755 D4 -0.00776 0.00018 0.00232 0.00455 0.00687 -0.00089 D5 3.09274 0.00032 0.00072 0.01458 0.01530 3.10805 D6 3.07607 0.00016 0.00365 0.00508 0.00873 3.08481 D7 -1.08100 0.00005 0.00206 0.00228 0.00435 -1.07666 D8 0.89109 0.00015 0.00485 0.00387 0.00872 0.89981 D9 -0.02392 0.00002 0.00532 -0.00509 0.00023 -0.02369 D10 2.10219 -0.00009 0.00373 -0.00789 -0.00416 2.09803 D11 -2.20891 0.00001 0.00651 -0.00630 0.00021 -2.20869 D12 -3.08244 -0.00011 -0.00186 -0.00433 -0.00619 -3.08863 D13 0.04347 -0.00010 0.00088 -0.00448 -0.00361 0.03986 D14 0.02046 0.00004 -0.00330 0.00509 0.00180 0.02226 D15 -3.13681 0.00005 -0.00056 0.00494 0.00438 -3.13244 D16 0.00719 -0.00008 -0.00389 0.00201 -0.00188 0.00531 D17 3.13078 -0.00004 -0.00126 0.00454 0.00328 3.13406 D18 -2.16057 0.00014 -0.00338 0.00650 0.00312 -2.15745 D19 0.96302 0.00018 -0.00074 0.00902 0.00828 0.97130 D20 2.18893 0.00002 -0.00384 0.00447 0.00063 2.18956 D21 -0.97066 0.00006 -0.00121 0.00700 0.00579 -0.96487 D22 2.81926 0.00026 0.00742 -0.00968 -0.00226 2.81700 D23 -0.33837 -0.00019 0.00698 -0.01655 -0.00957 -0.34794 D24 -1.23596 0.00025 0.00696 -0.01189 -0.00493 -1.24090 D25 1.88959 -0.00020 0.00652 -0.01876 -0.01224 1.87735 D26 0.77826 0.00020 0.00529 -0.01154 -0.00625 0.77201 D27 -2.37937 -0.00025 0.00485 -0.01841 -0.01356 -2.39293 D28 0.01345 0.00006 0.00029 0.00118 0.00148 0.01493 D29 -3.14013 0.00006 0.00203 0.00214 0.00416 -3.13597 D30 -3.10898 0.00001 -0.00252 -0.00152 -0.00403 -3.11301 D31 0.02062 0.00001 -0.00078 -0.00056 -0.00134 0.01928 D32 -0.01839 0.00000 0.00209 -0.00145 0.00064 -0.01775 D33 3.12712 -0.00004 -0.00042 -0.00228 -0.00269 3.12443 D34 3.13497 0.00001 0.00040 -0.00240 -0.00201 3.13296 D35 -0.00271 -0.00003 -0.00211 -0.00323 -0.00533 -0.00804 D36 0.00051 -0.00006 -0.00049 -0.00185 -0.00234 -0.00183 D37 -3.12491 -0.00007 -0.00329 -0.00171 -0.00501 -3.12992 D38 3.13828 -0.00002 0.00195 -0.00105 0.00091 3.13919 D39 0.01285 -0.00003 -0.00084 -0.00091 -0.00175 0.01110 Item Value Threshold Converged? Maximum Force 0.001178 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.116853 0.001800 NO RMS Displacement 0.022621 0.001200 NO Predicted change in Energy=-4.336462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194718 0.029599 0.068439 2 8 0 -0.013105 0.008361 1.518999 3 6 0 1.125250 -0.013755 2.114850 4 6 0 2.448461 -0.022307 1.409803 5 6 0 3.663970 0.026962 2.270919 6 6 0 3.563502 0.070153 3.609450 7 6 0 2.276363 0.051231 4.240619 8 6 0 1.113049 0.010052 3.522563 9 9 0 -0.062516 0.006628 4.130969 10 1 0 2.203066 0.070258 5.322896 11 1 0 4.448062 0.111068 4.231201 12 1 0 4.617257 0.013293 1.757817 13 7 0 2.596319 -1.319185 0.508975 14 8 0 3.442895 -1.244070 -0.343593 15 8 0 1.871363 -2.250113 0.781249 16 1 0 2.480548 0.794943 0.680988 17 1 0 -1.230292 0.322227 -0.066506 18 1 0 0.472352 0.764409 -0.381797 19 1 0 -0.024662 -0.971573 -0.320036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.462039 0.000000 3 C 2.435569 1.285060 0.000000 4 C 2.964515 2.464178 1.499351 0.000000 5 C 4.443017 3.753214 2.543839 1.490439 0.000000 6 C 5.163779 4.143177 2.861108 2.467855 1.342990 7 C 4.849103 3.556785 2.418301 2.836996 2.409515 8 C 3.693455 2.298368 1.407967 2.499625 2.841495 9 F 4.064745 2.612438 2.340072 3.702781 4.164960 10 H 5.775842 4.402827 3.385307 3.921873 3.383885 11 H 6.236236 5.221935 3.941523 3.460705 2.112955 12 H 5.099938 4.636519 3.510316 2.196828 1.082689 13 N 3.131003 3.097034 2.539100 1.585953 2.460983 14 O 3.876110 4.120894 3.595705 2.357116 2.915488 15 O 3.158145 3.032524 2.708593 2.385633 3.258471 16 H 2.849214 2.745775 2.132319 1.095490 2.125597 17 H 1.084553 2.023334 3.227968 3.978872 5.431808 18 H 1.089790 2.102452 2.695378 2.780964 4.215111 19 H 1.087280 2.083855 2.858039 3.163825 4.616939 6 7 8 9 10 6 C 0.000000 7 C 1.433687 0.000000 8 C 2.452729 1.367699 0.000000 9 F 3.663880 2.341873 1.323677 0.000000 10 H 2.187849 1.084923 2.105460 2.560782 0.000000 11 H 1.081987 2.172544 3.410965 4.512900 2.496692 12 H 2.131238 3.412555 3.923495 5.247110 4.305967 13 N 3.532513 3.988180 3.612295 4.684658 5.025837 14 O 4.167526 4.904447 4.684887 5.820124 5.947582 15 O 4.030594 4.174621 3.632932 4.478101 5.110843 16 H 3.205307 3.642221 3.249716 4.357864 4.706323 17 H 6.046209 5.560701 4.297687 4.368306 6.395084 18 H 5.095807 5.012965 4.027850 4.607100 6.001729 19 H 5.422266 5.209647 4.125960 4.557385 6.155556 11 12 13 14 15 11 H 0.000000 12 H 2.481091 0.000000 13 N 4.396538 2.723838 0.000000 14 O 4.876012 2.715881 1.203829 0.000000 15 O 4.910879 3.690071 1.210918 2.178785 0.000000 16 H 4.116164 2.517153 2.124272 2.476580 3.107012 17 H 7.124506 6.133304 4.203376 4.936470 4.117753 18 H 6.124776 4.724654 3.105813 3.586024 3.520973 19 H 6.472336 5.180235 2.770854 3.478327 2.538189 16 17 18 19 16 H 0.000000 17 H 3.814780 0.000000 18 H 2.272288 1.787158 0.000000 19 H 3.224702 1.786545 1.806785 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.121366 2.408872 -0.623792 2 8 0 0.170731 1.842208 -0.240473 3 6 0 0.443380 0.586565 -0.220352 4 6 0 -0.527459 -0.495321 -0.587842 5 6 0 -0.006784 -1.891801 -0.575558 6 6 0 1.268118 -2.152996 -0.243860 7 6 0 2.153885 -1.087691 0.124927 8 6 0 1.755460 0.220642 0.135903 9 9 0 2.598091 1.185917 0.468077 10 1 0 3.178122 -1.307565 0.407153 11 1 0 1.643984 -3.167596 -0.241059 12 1 0 -0.713203 -2.670336 -0.834539 13 7 0 -1.779223 -0.480934 0.385876 14 8 0 -2.747918 -1.059596 -0.033629 15 8 0 -1.629212 0.080302 1.448341 16 1 0 -0.967814 -0.275465 -1.566540 17 1 0 -0.912308 3.459593 -0.792714 18 1 0 -1.480106 1.938149 -1.538870 19 1 0 -1.817140 2.283570 0.202269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2908402 0.9126321 0.6145919 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 730.4000244400 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.27D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198781/Gau-1502280.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000224 -0.000752 -0.000728 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -650.992550734 A.U. after 11 cycles NFock= 11 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 -0.000302116 0.000519156 0.000115197 2 8 0.000895599 -0.000430154 -0.000206541 3 6 -0.000744198 0.000103544 0.000211354 4 6 0.000005955 -0.000352411 -0.000466301 5 6 0.000061724 0.000178767 0.000132190 6 6 0.000027186 0.000176100 0.000296268 7 6 0.000233693 -0.000133313 0.000001932 8 6 -0.000120899 0.000014184 -0.000441508 9 9 0.000021906 0.000083315 0.000178004 10 1 -0.000022342 0.000000956 0.000027259 11 1 -0.000045308 -0.000061360 0.000046699 12 1 -0.000063107 -0.000035975 -0.000047616 13 7 -0.000071004 0.000471479 0.000139206 14 8 0.000211272 -0.000010562 -0.000252117 15 8 -0.000323028 -0.000211009 0.000066101 16 1 -0.000055910 0.000050589 0.000047519 17 1 -0.000035388 0.000105764 0.000086244 18 1 0.000096502 -0.000264039 -0.000063690 19 1 0.000229464 -0.000205030 0.000129801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895599 RMS 0.000251181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000815791 RMS 0.000169271 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 DE= -5.53D-05 DEPred=-4.34D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 7.1352D-01 3.0834D-01 Trust test= 1.28D+00 RLast= 1.03D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00296 0.00844 0.01726 0.01892 Eigenvalues --- 0.02037 0.02199 0.02324 0.02342 0.02558 Eigenvalues --- 0.03770 0.04734 0.06329 0.06821 0.07385 Eigenvalues --- 0.10292 0.10664 0.14894 0.15732 0.16001 Eigenvalues --- 0.16031 0.16059 0.16982 0.17939 0.20063 Eigenvalues --- 0.21633 0.22605 0.23634 0.24801 0.24963 Eigenvalues --- 0.25501 0.27104 0.30991 0.33418 0.34282 Eigenvalues --- 0.35023 0.35252 0.35348 0.35492 0.35657 Eigenvalues --- 0.35778 0.35992 0.39646 0.40892 0.43596 Eigenvalues --- 0.49021 0.55113 0.57932 0.83659 1.00996 Eigenvalues --- 1.03801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-3.75029866D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94074 -0.94074 Iteration 1 RMS(Cart)= 0.02474352 RMS(Int)= 0.00070499 Iteration 2 RMS(Cart)= 0.00072848 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76285 -0.00026 -0.00134 0.00030 -0.00103 2.76182 R2 2.04951 0.00005 0.00060 -0.00024 0.00035 2.04986 R3 2.05940 -0.00009 -0.00056 0.00008 -0.00048 2.05893 R4 2.05466 0.00018 -0.00006 0.00049 0.00044 2.05510 R5 2.42841 -0.00082 0.00266 -0.00204 0.00061 2.42903 R6 2.83336 -0.00006 0.00171 -0.00150 0.00021 2.83357 R7 2.66067 -0.00013 -0.00129 0.00165 0.00035 2.66102 R8 2.81652 0.00026 0.00077 0.00051 0.00128 2.81780 R9 2.99702 -0.00019 -0.00383 -0.00052 -0.00435 2.99267 R10 2.07018 0.00000 -0.00081 0.00068 -0.00013 2.07004 R11 2.53788 0.00023 -0.00034 0.00007 -0.00027 2.53762 R12 2.04599 -0.00003 0.00004 -0.00008 -0.00004 2.04594 R13 2.70928 -0.00014 0.00045 -0.00008 0.00037 2.70965 R14 2.04466 -0.00001 0.00012 -0.00012 0.00001 2.04467 R15 2.58458 0.00016 -0.00028 0.00007 -0.00020 2.58437 R16 2.05021 0.00003 -0.00003 0.00006 0.00003 2.05024 R17 2.50139 0.00006 -0.00002 -0.00042 -0.00043 2.50095 R18 2.27491 0.00033 -0.00010 0.00030 0.00020 2.27511 R19 2.28830 0.00037 0.00070 0.00043 0.00113 2.28943 A1 1.81932 -0.00002 -0.00048 0.00165 0.00116 1.82048 A2 1.92160 0.00017 0.00606 -0.00042 0.00564 1.92724 A3 1.89830 -0.00043 -0.00725 0.00117 -0.00608 1.89222 A4 1.92958 0.00013 0.00095 -0.00053 0.00041 1.92999 A5 1.93193 0.00025 0.00029 0.00058 0.00086 1.93279 A6 1.95791 -0.00011 0.00032 -0.00215 -0.00182 1.95610 A7 2.17770 0.00009 0.00357 -0.00321 0.00036 2.17806 A8 2.16982 -0.00044 0.00204 -0.00107 0.00096 2.17078 A9 2.04387 0.00033 -0.00185 0.00033 -0.00152 2.04235 A10 2.06905 0.00011 0.00005 0.00045 0.00050 2.06955 A11 2.03517 -0.00014 0.00034 -0.00101 -0.00067 2.03450 A12 1.93268 -0.00018 -0.00283 0.00201 -0.00081 1.93187 A13 1.91180 0.00005 0.00273 -0.00225 0.00047 1.91228 A14 1.85373 0.00036 -0.00153 0.00355 0.00202 1.85574 A15 1.91328 -0.00001 -0.00190 -0.00150 -0.00341 1.90987 A16 1.80228 -0.00006 0.00343 -0.00061 0.00283 1.80511 A17 2.11285 0.00008 -0.00078 0.00100 0.00022 2.11306 A18 2.03067 -0.00011 0.00118 -0.00158 -0.00040 2.03027 A19 2.13959 0.00004 -0.00033 0.00055 0.00021 2.13980 A20 2.10078 -0.00011 -0.00017 0.00025 0.00008 2.10086 A21 2.10922 0.00012 0.00105 -0.00050 0.00055 2.10978 A22 2.07315 -0.00001 -0.00086 0.00023 -0.00064 2.07251 A23 2.13280 0.00004 0.00124 -0.00121 0.00003 2.13284 A24 2.09392 -0.00000 -0.00164 0.00085 -0.00079 2.09313 A25 2.05646 -0.00004 0.00040 0.00036 0.00076 2.05721 A26 2.11537 0.00002 -0.00070 0.00064 -0.00007 2.11530 A27 2.05692 0.00021 0.00047 -0.00043 0.00003 2.05695 A28 2.11082 -0.00022 0.00026 -0.00021 0.00005 2.11087 A29 2.00073 0.00011 0.00153 0.00014 0.00166 2.00239 A30 2.03211 -0.00013 -0.00063 -0.00007 -0.00070 2.03140 A31 2.25007 0.00002 -0.00105 0.00017 -0.00089 2.24918 D1 -2.87417 0.00007 0.04933 0.01016 0.05949 -2.81468 D2 -0.80429 0.00030 0.05313 0.01025 0.06340 -0.74089 D3 1.34755 -0.00001 0.05268 0.00808 0.06074 1.40829 D4 -0.00089 0.00016 0.00646 0.00294 0.00941 0.00851 D5 3.10805 0.00017 0.01440 -0.00729 0.00711 3.11515 D6 3.08481 -0.00000 0.00822 -0.00484 0.00338 3.08819 D7 -1.07666 0.00023 0.00409 0.00084 0.00493 -1.07173 D8 0.89981 0.00008 0.00820 -0.00005 0.00815 0.90796 D9 -0.02369 -0.00001 0.00022 0.00553 0.00575 -0.01795 D10 2.09803 0.00022 -0.00391 0.01121 0.00730 2.10533 D11 -2.20869 0.00007 0.00020 0.01032 0.01052 -2.19817 D12 -3.08863 -0.00001 -0.00582 0.00261 -0.00320 -3.09183 D13 0.03986 -0.00003 -0.00339 0.00202 -0.00137 0.03849 D14 0.02226 -0.00002 0.00169 -0.00704 -0.00535 0.01691 D15 -3.13244 -0.00004 0.00412 -0.00763 -0.00352 -3.13595 D16 0.00531 0.00002 -0.00177 -0.00196 -0.00373 0.00158 D17 3.13406 -0.00001 0.00309 -0.00499 -0.00190 3.13216 D18 -2.15745 0.00007 0.00293 -0.00675 -0.00382 -2.16127 D19 0.97130 0.00004 0.00779 -0.00978 -0.00198 0.96932 D20 2.18956 -0.00003 0.00059 -0.00713 -0.00654 2.18302 D21 -0.96487 -0.00006 0.00544 -0.01015 -0.00471 -0.96958 D22 2.81700 -0.00002 -0.00213 0.01047 0.00834 2.82533 D23 -0.34794 0.00007 -0.00900 0.02061 0.01160 -0.33634 D24 -1.24090 -0.00006 -0.00464 0.01302 0.00838 -1.23252 D25 1.87735 0.00002 -0.01151 0.02315 0.01164 1.88899 D26 0.77201 0.00005 -0.00588 0.01249 0.00661 0.77862 D27 -2.39293 0.00013 -0.01276 0.02263 0.00987 -2.38306 D28 0.01493 0.00000 0.00139 -0.00030 0.00109 0.01602 D29 -3.13597 -0.00004 0.00392 -0.00361 0.00031 -3.13567 D30 -3.11301 0.00004 -0.00379 0.00293 -0.00086 -3.11386 D31 0.01928 -0.00001 -0.00126 -0.00038 -0.00164 0.01763 D32 -0.01775 -0.00004 0.00060 -0.00101 -0.00041 -0.01816 D33 3.12443 -0.00000 -0.00253 0.00229 -0.00024 3.12419 D34 3.13296 0.00001 -0.00189 0.00224 0.00035 3.13331 D35 -0.00804 0.00004 -0.00502 0.00554 0.00053 -0.00752 D36 -0.00183 0.00005 -0.00221 0.00488 0.00267 0.00084 D37 -3.12992 0.00007 -0.00471 0.00549 0.00078 -3.12914 D38 3.13919 0.00001 0.00085 0.00164 0.00250 -3.14150 D39 0.01110 0.00003 -0.00165 0.00226 0.00061 0.01171 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.120966 0.001800 NO RMS Displacement 0.024801 0.001200 NO Predicted change in Energy=-1.898791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196448 0.017278 0.070207 2 8 0 -0.012941 0.004699 1.520077 3 6 0 1.126284 -0.014547 2.115066 4 6 0 2.449693 -0.016596 1.410105 5 6 0 3.664969 0.030758 2.272831 6 6 0 3.563576 0.070977 3.611242 7 6 0 2.275913 0.049342 4.241699 8 6 0 1.113119 0.008942 3.522962 9 9 0 -0.062618 0.003846 4.130521 10 1 0 2.202821 0.065781 5.324047 11 1 0 4.447356 0.110782 4.234181 12 1 0 4.618477 0.019972 1.760123 13 7 0 2.598080 -1.305795 0.502414 14 8 0 3.450143 -1.229911 -0.344754 15 8 0 1.864528 -2.234420 0.761889 16 1 0 2.482468 0.807321 0.688972 17 1 0 -1.213106 0.369272 -0.068246 18 1 0 0.512311 0.700397 -0.396806 19 1 0 -0.087463 -0.999918 -0.298727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.461492 0.000000 3 C 2.435587 1.285386 0.000000 4 C 2.966233 2.465181 1.499463 0.000000 5 C 4.445478 3.754243 2.543985 1.491118 0.000000 6 C 5.165230 4.143530 2.861163 2.468484 1.342849 7 C 4.849222 3.556413 2.418325 2.837689 2.409619 8 C 3.692770 2.297733 1.408153 2.500250 2.841696 9 F 4.062542 2.610917 2.340061 3.703079 4.164930 10 H 5.775958 4.402672 3.385697 3.922586 3.383641 11 H 6.237976 5.222248 3.941558 3.461545 2.113156 12 H 5.102875 4.637661 3.510355 2.197151 1.082665 13 N 3.121972 3.093617 2.536563 1.583652 2.461504 14 O 3.876248 4.122476 3.595573 2.356387 2.913278 15 O 3.129887 3.018840 2.702578 2.383557 3.264286 16 H 2.860705 2.749910 2.132709 1.095420 2.123668 17 H 1.084740 2.023877 3.222874 3.968692 5.421332 18 H 1.089538 2.105784 2.682836 2.744531 4.185048 19 H 1.087510 2.079148 2.875853 3.213127 4.664326 6 7 8 9 10 6 C 0.000000 7 C 1.433883 0.000000 8 C 2.452831 1.367591 0.000000 9 F 3.663802 2.341615 1.323448 0.000000 10 H 2.187552 1.084938 2.105847 2.561358 0.000000 11 H 1.081991 2.172325 3.410769 4.512433 2.495550 12 H 2.131211 3.412725 3.923679 5.247066 4.305700 13 N 3.534473 3.990294 3.613495 4.685898 5.028479 14 O 4.165943 4.904167 4.685687 5.821489 5.947263 15 O 4.039856 4.182569 3.636044 4.480114 5.120416 16 H 3.201665 3.638553 3.247156 4.355146 4.702341 17 H 6.036912 5.554389 4.293942 4.368845 6.390422 18 H 5.076498 5.004987 4.025376 4.616537 5.999060 19 H 5.455709 5.225128 4.130920 4.541630 6.164147 11 12 13 14 15 11 H 0.000000 12 H 2.481631 0.000000 13 N 4.399159 2.724242 0.000000 14 O 4.874273 2.712512 1.203937 0.000000 15 O 4.922173 3.696348 1.211515 2.178961 0.000000 16 H 4.112719 2.515913 2.124483 2.480987 3.104731 17 H 7.114670 6.121463 4.201980 4.937583 4.115844 18 H 6.105593 4.687848 3.030483 3.515630 3.432814 19 H 6.507341 5.236880 2.819135 3.545372 2.541489 16 17 18 19 16 H 0.000000 17 H 3.797701 0.000000 18 H 2.252080 1.787361 0.000000 19 H 3.293358 1.787422 1.805663 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131446 2.402236 -0.617503 2 8 0 0.164943 1.840483 -0.243648 3 6 0 0.441461 0.585395 -0.221100 4 6 0 -0.525016 -0.501182 -0.586699 5 6 0 0.001104 -1.896254 -0.566598 6 6 0 1.276977 -2.151025 -0.234208 7 6 0 2.159044 -1.080574 0.129267 8 6 0 1.755977 0.226263 0.133820 9 9 0 2.595223 1.196129 0.460224 10 1 0 3.184008 -1.296176 0.412205 11 1 0 1.657026 -3.164040 -0.225902 12 1 0 -0.702396 -2.678440 -0.822403 13 7 0 -1.778365 -0.484086 0.381174 14 8 0 -2.742442 -1.074558 -0.032785 15 8 0 -1.636360 0.094736 1.435958 16 1 0 -0.959856 -0.289897 -1.569663 17 1 0 -0.916537 3.439203 -0.852397 18 1 0 -1.531733 1.886907 -1.490028 19 1 0 -1.796691 2.331447 0.239886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929189 0.9135825 0.6139136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 730.5662959217 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.26D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198781/Gau-1502280.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.001896 0.000078 -0.001631 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -650.992571553 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000627418 0.000246669 -0.000101890 2 8 0.001600994 -0.000232374 -0.000106594 3 6 -0.001509527 0.000372663 0.000228791 4 6 0.000381207 -0.000590027 0.000041860 5 6 -0.000030975 0.000167632 0.000058821 6 6 -0.000091531 0.000103074 0.000359614 7 6 0.000359857 -0.000050789 0.000000364 8 6 0.000204284 -0.000000978 -0.000469386 9 9 -0.000143129 0.000028134 0.000222247 10 1 -0.000101586 0.000003305 0.000006422 11 1 -0.000007267 -0.000034084 -0.000014161 12 1 -0.000059608 -0.000070586 -0.000065199 13 7 -0.000476007 0.000218977 -0.000211996 14 8 0.000268384 0.000003603 -0.000101677 15 8 0.000081254 -0.000041846 0.000066503 16 1 -0.000172465 0.000058657 -0.000097942 17 1 -0.000012872 0.000068447 0.000115869 18 1 0.000084853 -0.000185840 0.000024292 19 1 0.000251550 -0.000064637 0.000044062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600994 RMS 0.000358265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001140433 RMS 0.000185307 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 9 DE= -2.08D-05 DEPred=-1.90D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 7.1352D-01 3.3600D-01 Trust test= 1.10D+00 RLast= 1.12D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00215 0.00268 0.00823 0.01719 0.01871 Eigenvalues --- 0.02030 0.02198 0.02319 0.02355 0.02588 Eigenvalues --- 0.03511 0.04716 0.06375 0.07148 0.07450 Eigenvalues --- 0.10073 0.10784 0.14679 0.15729 0.16011 Eigenvalues --- 0.16027 0.16160 0.16966 0.17657 0.19517 Eigenvalues --- 0.21857 0.22814 0.23329 0.24671 0.24983 Eigenvalues --- 0.25702 0.27012 0.30885 0.33342 0.34183 Eigenvalues --- 0.34413 0.35248 0.35347 0.35396 0.35501 Eigenvalues --- 0.35658 0.35784 0.36905 0.40150 0.43456 Eigenvalues --- 0.48949 0.54912 0.58007 0.83052 1.00917 Eigenvalues --- 1.03523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-1.33633758D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12950 0.02359 -0.15309 Iteration 1 RMS(Cart)= 0.00751073 RMS(Int)= 0.00004809 Iteration 2 RMS(Cart)= 0.00005113 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76182 -0.00004 -0.00035 0.00025 -0.00010 2.76172 R2 2.04986 0.00002 0.00014 -0.00003 0.00011 2.04997 R3 2.05893 -0.00007 -0.00015 -0.00017 -0.00032 2.05860 R4 2.05510 0.00007 0.00005 0.00011 0.00015 2.05525 R5 2.42903 -0.00114 0.00051 -0.00146 -0.00094 2.42808 R6 2.83357 0.00010 0.00031 0.00042 0.00072 2.83429 R7 2.66102 -0.00011 -0.00017 -0.00029 -0.00045 2.66057 R8 2.81780 0.00011 0.00029 0.00008 0.00037 2.81818 R9 2.99267 -0.00002 -0.00119 0.00038 -0.00081 2.99186 R10 2.07004 0.00010 -0.00015 0.00026 0.00011 2.07015 R11 2.53762 0.00021 -0.00009 0.00032 0.00023 2.53785 R12 2.04594 -0.00002 0.00000 -0.00004 -0.00004 2.04590 R13 2.70965 -0.00021 0.00012 -0.00045 -0.00033 2.70932 R14 2.04467 -0.00002 0.00002 -0.00006 -0.00004 2.04463 R15 2.58437 0.00014 -0.00007 0.00031 0.00023 2.58461 R16 2.05024 0.00001 -0.00000 0.00004 0.00004 2.05028 R17 2.50095 0.00023 -0.00006 0.00041 0.00035 2.50131 R18 2.27511 0.00026 0.00001 0.00023 0.00024 2.27535 R19 2.28943 -0.00000 0.00026 -0.00007 0.00019 2.28962 A1 1.82048 -0.00007 0.00007 0.00008 0.00014 1.82062 A2 1.92724 -0.00003 0.00172 -0.00037 0.00134 1.92858 A3 1.89222 -0.00018 -0.00197 -0.00043 -0.00240 1.88982 A4 1.92999 0.00015 0.00021 0.00086 0.00106 1.93106 A5 1.93279 0.00025 0.00016 0.00140 0.00155 1.93434 A6 1.95610 -0.00012 -0.00018 -0.00144 -0.00162 1.95447 A7 2.17806 0.00080 0.00063 0.00343 0.00405 2.18211 A8 2.17078 -0.00033 0.00046 -0.00105 -0.00060 2.17018 A9 2.04235 0.00037 -0.00050 0.00147 0.00097 2.04332 A10 2.06955 -0.00003 0.00007 -0.00040 -0.00033 2.06922 A11 2.03450 -0.00010 -0.00003 0.00003 0.00000 2.03450 A12 1.93187 0.00008 -0.00057 0.00118 0.00061 1.93248 A13 1.91228 -0.00008 0.00051 -0.00179 -0.00129 1.91099 A14 1.85574 0.00016 0.00001 0.00139 0.00141 1.85715 A15 1.90987 0.00009 -0.00075 0.00049 -0.00026 1.90961 A16 1.80511 -0.00014 0.00092 -0.00138 -0.00045 1.80465 A17 2.11306 0.00011 -0.00010 0.00027 0.00017 2.11323 A18 2.03027 -0.00015 0.00014 -0.00062 -0.00048 2.02979 A19 2.13980 0.00004 -0.00003 0.00035 0.00032 2.14012 A20 2.10086 -0.00011 -0.00002 -0.00039 -0.00041 2.10045 A21 2.10978 0.00005 0.00024 0.00007 0.00031 2.11009 A22 2.07251 0.00006 -0.00022 0.00032 0.00009 2.07260 A23 2.13284 0.00003 0.00021 0.00019 0.00039 2.13323 A24 2.09313 0.00009 -0.00037 0.00059 0.00022 2.09335 A25 2.05721 -0.00012 0.00016 -0.00077 -0.00061 2.05660 A26 2.11530 0.00011 -0.00012 0.00034 0.00022 2.11552 A27 2.05695 0.00011 0.00008 0.00051 0.00059 2.05754 A28 2.11087 -0.00022 0.00005 -0.00084 -0.00079 2.11008 A29 2.00239 -0.00005 0.00047 -0.00028 0.00018 2.00257 A30 2.03140 0.00003 -0.00019 0.00023 0.00004 2.03144 A31 2.24918 0.00002 -0.00029 0.00002 -0.00027 2.24892 D1 -2.81468 0.00003 0.01573 -0.00077 0.01496 -2.79972 D2 -0.74089 0.00015 0.01686 0.00010 0.01696 -0.72393 D3 1.40829 -0.00014 0.01644 -0.00222 0.01422 1.42251 D4 0.00851 -0.00002 0.00227 -0.00062 0.00165 0.01016 D5 3.11515 0.00003 0.00326 -0.00001 0.00325 3.11840 D6 3.08819 -0.00001 0.00177 0.00280 0.00458 3.09276 D7 -1.07173 0.00020 0.00130 0.00567 0.00698 -1.06475 D8 0.90796 0.00002 0.00239 0.00365 0.00604 0.91400 D9 -0.01795 -0.00006 0.00078 0.00215 0.00293 -0.01502 D10 2.10533 0.00015 0.00031 0.00502 0.00533 2.11065 D11 -2.19817 -0.00003 0.00140 0.00299 0.00439 -2.19378 D12 -3.09183 -0.00002 -0.00136 -0.00254 -0.00390 -3.09574 D13 0.03849 -0.00002 -0.00073 -0.00149 -0.00222 0.03627 D14 0.01691 0.00002 -0.00042 -0.00199 -0.00240 0.01450 D15 -3.13595 0.00001 0.00021 -0.00094 -0.00072 -3.13667 D16 0.00158 0.00007 -0.00077 -0.00108 -0.00185 -0.00027 D17 3.13216 0.00005 0.00026 -0.00161 -0.00135 3.13081 D18 -2.16127 -0.00009 -0.00002 -0.00376 -0.00378 -2.16505 D19 0.96932 -0.00012 0.00101 -0.00430 -0.00328 0.96604 D20 2.18302 -0.00005 -0.00075 -0.00308 -0.00383 2.17919 D21 -0.96958 -0.00007 0.00028 -0.00361 -0.00333 -0.97291 D22 2.82533 0.00002 0.00073 -0.00144 -0.00071 2.82463 D23 -0.33634 -0.00014 0.00004 -0.00291 -0.00288 -0.33922 D24 -1.23252 0.00006 0.00033 0.00035 0.00068 -1.23183 D25 1.88899 -0.00009 -0.00037 -0.00112 -0.00148 1.88751 D26 0.77862 0.00016 -0.00010 0.00086 0.00076 0.77937 D27 -2.38306 0.00000 -0.00080 -0.00062 -0.00141 -2.38447 D28 0.01602 -0.00003 0.00037 -0.00022 0.00015 0.01617 D29 -3.13567 -0.00004 0.00068 -0.00082 -0.00014 -3.13580 D30 -3.11386 -0.00000 -0.00073 0.00035 -0.00037 -3.11424 D31 0.01763 -0.00001 -0.00042 -0.00024 -0.00066 0.01698 D32 -0.01816 -0.00002 0.00004 0.00050 0.00054 -0.01762 D33 3.12419 0.00000 -0.00044 0.00009 -0.00035 3.12384 D34 3.13331 -0.00001 -0.00026 0.00108 0.00082 3.13413 D35 -0.00752 0.00002 -0.00075 0.00067 -0.00007 -0.00759 D36 0.00084 0.00003 -0.00001 0.00067 0.00066 0.00150 D37 -3.12914 0.00003 -0.00067 -0.00042 -0.00108 -3.13022 D38 -3.14150 0.00000 0.00046 0.00107 0.00153 -3.13997 D39 0.01171 0.00001 -0.00019 -0.00002 -0.00021 0.01150 Item Value Threshold Converged? Maximum Force 0.001140 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.037915 0.001800 NO RMS Displacement 0.007514 0.001200 NO Predicted change in Energy=-6.588253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198640 0.011982 0.069818 2 8 0 -0.011053 0.004296 1.519145 3 6 0 1.126999 -0.012554 2.115372 4 6 0 2.451215 -0.014498 1.411112 5 6 0 3.666122 0.029754 2.274862 6 6 0 3.564058 0.069372 3.613364 7 6 0 2.275903 0.049882 4.242492 8 6 0 1.113352 0.011582 3.523011 9 9 0 -0.062409 0.007253 4.130937 10 1 0 2.201569 0.065463 5.324791 11 1 0 4.447364 0.106791 4.237089 12 1 0 4.619707 0.017720 1.762369 13 7 0 2.598251 -1.299517 0.498034 14 8 0 3.450793 -1.221190 -0.348609 15 8 0 1.864959 -2.229294 0.754575 16 1 0 2.484602 0.812239 0.693155 17 1 0 -1.210536 0.377961 -0.067713 18 1 0 0.519207 0.680334 -0.404230 19 1 0 -0.104300 -1.009394 -0.291771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.461437 0.000000 3 C 2.437665 1.284886 0.000000 4 C 2.970101 2.464709 1.499844 0.000000 5 C 4.449598 3.754114 2.544479 1.491315 0.000000 6 C 5.168937 4.143840 2.861809 2.468880 1.342972 7 C 4.851392 3.556524 2.418372 2.837533 2.409291 8 C 3.694031 2.297786 1.407913 2.500135 2.841626 9 F 4.063406 2.612299 2.340425 3.703543 4.165029 10 H 5.777422 4.402542 3.385434 3.922448 3.383528 11 H 6.241833 5.222567 3.942176 3.462003 2.113435 12 H 5.106978 4.637163 3.510632 2.196993 1.082644 13 N 3.118653 3.090479 2.537052 1.583226 2.462606 14 O 3.874811 4.120037 3.596112 2.356243 2.914417 15 O 3.122602 3.015446 2.703754 2.383287 3.264775 16 H 2.868579 2.750150 2.132151 1.095478 2.123693 17 H 1.084799 2.023982 3.222178 3.968548 5.421319 18 H 1.089366 2.106555 2.682890 2.740605 4.183762 19 H 1.087592 2.077422 2.881688 3.228047 4.677982 6 7 8 9 10 6 C 0.000000 7 C 1.433710 0.000000 8 C 2.453052 1.367715 0.000000 9 F 3.663742 2.341360 1.323635 0.000000 10 H 2.187550 1.084961 2.105595 2.560131 0.000000 11 H 1.081971 2.172213 3.410954 4.512120 2.495676 12 H 2.131488 3.412544 3.923572 5.247136 4.305870 13 N 3.537219 3.993213 3.615852 4.688789 5.031711 14 O 4.168406 4.906547 4.687515 5.823916 5.950084 15 O 4.042707 4.186775 3.640148 4.485166 5.125046 16 H 3.200734 3.636281 3.244913 4.353575 4.699983 17 H 6.036747 5.553446 4.292784 4.368556 6.388992 18 H 5.077938 5.007542 4.027836 4.621586 6.002507 19 H 5.465406 5.229434 4.132509 4.538246 6.165884 11 12 13 14 15 11 H 0.000000 12 H 2.482312 0.000000 13 N 4.401983 2.723957 0.000000 14 O 4.877019 2.712469 1.204063 0.000000 15 O 4.924837 3.695045 1.211617 2.179027 0.000000 16 H 4.112123 2.516576 2.123794 2.480651 3.104617 17 H 7.114541 6.121333 4.200102 4.936009 4.114924 18 H 6.107472 4.684796 3.009370 3.494723 3.408784 19 H 6.517215 5.252685 2.830502 3.561850 2.541844 16 17 18 19 16 H 0.000000 17 H 3.797573 0.000000 18 H 2.254868 1.787927 0.000000 19 H 3.315243 1.788495 1.804601 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138667 2.400783 -0.611907 2 8 0 0.159332 1.839028 -0.243900 3 6 0 0.440972 0.585579 -0.222051 4 6 0 -0.522730 -0.504632 -0.585713 5 6 0 0.006851 -1.898536 -0.561288 6 6 0 1.283667 -2.149337 -0.229003 7 6 0 2.162997 -1.075451 0.130266 8 6 0 1.756695 0.230520 0.131534 9 9 0 2.594474 1.202698 0.455579 10 1 0 3.188700 -1.287161 0.413552 11 1 0 1.666272 -3.161335 -0.217388 12 1 0 -0.695184 -2.682870 -0.814439 13 7 0 -1.778774 -0.486509 0.377941 14 8 0 -2.740701 -1.080157 -0.036843 15 8 0 -1.640387 0.094219 1.432275 16 1 0 -0.955264 -0.296674 -1.570466 17 1 0 -0.922598 3.434053 -0.861823 18 1 0 -1.551412 1.875756 -1.472551 19 1 0 -1.794009 2.341238 0.254024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2937942 0.9132783 0.6132092 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 730.5163117358 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.26D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198781/Gau-1502280.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000411 0.000084 -0.001151 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -650.992579737 A.U. after 10 cycles NFock= 10 Conv=0.86D-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 -0.000320744 0.000042456 -0.000050993 2 8 0.000978330 -0.000050379 0.000161042 3 6 -0.001054812 0.000111965 -0.000234479 4 6 0.000229651 -0.000518904 0.000066496 5 6 -0.000058177 0.000108412 -0.000016693 6 6 -0.000106114 0.000100759 0.000147005 7 6 0.000178241 -0.000070140 0.000006951 8 6 0.000201279 0.000041426 -0.000088079 9 9 -0.000094256 0.000035422 0.000076632 10 1 -0.000073227 0.000011039 -0.000002569 11 1 0.000015226 -0.000011064 -0.000032695 12 1 -0.000019820 -0.000057057 -0.000036549 13 7 -0.000176930 0.000039037 0.000081315 14 8 0.000128218 0.000061810 -0.000104123 15 8 0.000040773 0.000060918 -0.000012637 16 1 -0.000110896 0.000119138 -0.000068551 17 1 0.000029038 0.000025521 0.000093375 18 1 0.000099551 -0.000040340 0.000029877 19 1 0.000114669 -0.000010018 -0.000015324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054812 RMS 0.000226178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899060 RMS 0.000116074 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 5 6 7 8 9 10 DE= -8.18D-06 DEPred=-6.59D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 7.1352D-01 9.6416D-02 Trust test= 1.24D+00 RLast= 3.21D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00184 0.00298 0.00774 0.01712 0.01878 Eigenvalues --- 0.02040 0.02197 0.02342 0.02357 0.02600 Eigenvalues --- 0.03598 0.04787 0.06262 0.07005 0.07468 Eigenvalues --- 0.09854 0.10719 0.15029 0.15320 0.16024 Eigenvalues --- 0.16036 0.16063 0.16863 0.17907 0.19861 Eigenvalues --- 0.20962 0.22585 0.23177 0.24563 0.25029 Eigenvalues --- 0.25478 0.27058 0.30616 0.32863 0.33888 Eigenvalues --- 0.34373 0.35289 0.35340 0.35360 0.35555 Eigenvalues --- 0.35664 0.35783 0.36903 0.40020 0.43663 Eigenvalues --- 0.49003 0.54835 0.57873 0.75589 1.01126 Eigenvalues --- 1.02883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-6.42279231D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76022 -0.53404 -0.50032 0.27413 Iteration 1 RMS(Cart)= 0.00532256 RMS(Int)= 0.00001948 Iteration 2 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76172 -0.00005 0.00008 -0.00022 -0.00014 2.76157 R2 2.04997 -0.00003 -0.00001 -0.00008 -0.00009 2.04989 R3 2.05860 0.00003 -0.00019 0.00021 0.00002 2.05862 R4 2.05525 0.00002 0.00023 -0.00021 0.00002 2.05527 R5 2.42808 -0.00090 -0.00135 -0.00031 -0.00167 2.42642 R6 2.83429 0.00004 0.00010 0.00053 0.00062 2.83492 R7 2.66057 0.00003 0.00011 -0.00006 0.00005 2.66062 R8 2.81818 -0.00004 0.00035 -0.00052 -0.00017 2.81800 R9 2.99186 -0.00011 -0.00048 -0.00098 -0.00146 2.99040 R10 2.07015 0.00013 0.00029 0.00029 0.00058 2.07073 R11 2.53785 0.00008 0.00022 -0.00012 0.00010 2.53795 R12 2.04590 0.00000 -0.00005 0.00006 0.00001 2.04591 R13 2.70932 -0.00011 -0.00029 -0.00002 -0.00031 2.70901 R14 2.04463 -0.00001 -0.00006 0.00003 -0.00003 2.04460 R15 2.58461 0.00003 0.00021 -0.00013 0.00008 2.58469 R16 2.05028 0.00000 0.00005 -0.00004 0.00001 2.05029 R17 2.50131 0.00012 0.00018 0.00018 0.00036 2.50167 R18 2.27535 0.00017 0.00026 0.00000 0.00026 2.27561 R19 2.28962 -0.00007 0.00020 -0.00018 0.00002 2.28964 A1 1.82062 -0.00009 0.00051 -0.00104 -0.00053 1.82010 A2 1.92858 -0.00010 0.00053 -0.00058 -0.00005 1.92853 A3 1.88982 0.00001 -0.00108 0.00030 -0.00078 1.88904 A4 1.93106 0.00010 0.00063 0.00040 0.00103 1.93209 A5 1.93434 0.00013 0.00129 0.00033 0.00163 1.93597 A6 1.95447 -0.00005 -0.00174 0.00047 -0.00127 1.95320 A7 2.18211 0.00021 0.00212 0.00074 0.00287 2.18498 A8 2.17018 -0.00014 -0.00083 0.00067 -0.00016 2.17002 A9 2.04332 0.00019 0.00093 -0.00010 0.00084 2.04415 A10 2.06922 -0.00005 -0.00015 -0.00059 -0.00074 2.06848 A11 2.03450 -0.00003 -0.00025 0.00057 0.00031 2.03481 A12 1.93248 0.00010 0.00110 0.00107 0.00217 1.93465 A13 1.91099 -0.00008 -0.00167 -0.00096 -0.00262 1.90836 A14 1.85715 0.00004 0.00197 -0.00060 0.00137 1.85852 A15 1.90961 0.00003 -0.00042 -0.00036 -0.00078 1.90883 A16 1.80465 -0.00006 -0.00070 0.00026 -0.00044 1.80421 A17 2.11323 0.00006 0.00040 -0.00029 0.00011 2.11334 A18 2.02979 -0.00007 -0.00080 0.00032 -0.00048 2.02930 A19 2.14012 0.00002 0.00039 -0.00002 0.00038 2.14050 A20 2.10045 -0.00002 -0.00025 0.00003 -0.00021 2.10023 A21 2.11009 -0.00002 0.00006 -0.00028 -0.00022 2.10986 A22 2.07260 0.00005 0.00018 0.00025 0.00043 2.07303 A23 2.13323 -0.00002 -0.00006 0.00015 0.00010 2.13333 A24 2.09335 0.00008 0.00047 0.00016 0.00063 2.09398 A25 2.05660 -0.00006 -0.00041 -0.00032 -0.00072 2.05588 A26 2.11552 0.00006 0.00036 0.00010 0.00046 2.11598 A27 2.05754 0.00000 0.00032 -0.00033 -0.00001 2.05753 A28 2.11008 -0.00006 -0.00067 0.00022 -0.00045 2.10963 A29 2.00257 -0.00008 0.00007 -0.00036 -0.00029 2.00228 A30 2.03144 0.00003 0.00005 0.00017 0.00022 2.03166 A31 2.24892 0.00005 -0.00010 0.00017 0.00007 2.24899 D1 -2.79972 0.00004 0.01046 0.00024 0.01069 -2.78903 D2 -0.72393 0.00005 0.01176 -0.00017 0.01158 -0.71235 D3 1.42251 -0.00007 0.00920 0.00025 0.00945 1.43196 D4 0.01016 -0.00005 0.00150 -0.00206 -0.00056 0.00960 D5 3.11840 -0.00007 -0.00012 -0.00269 -0.00280 3.11560 D6 3.09276 -0.00006 0.00185 -0.00104 0.00081 3.09357 D7 -1.06475 0.00005 0.00523 -0.00053 0.00469 -1.06006 D8 0.91400 -0.00001 0.00404 -0.00017 0.00387 0.91787 D9 -0.01502 -0.00004 0.00346 -0.00041 0.00305 -0.01196 D10 2.11065 0.00007 0.00684 0.00010 0.00694 2.11759 D11 -2.19378 0.00001 0.00566 0.00046 0.00611 -2.18767 D12 -3.09574 0.00002 -0.00199 0.00158 -0.00042 -3.09615 D13 0.03627 0.00001 -0.00101 0.00051 -0.00051 0.03577 D14 0.01450 0.00000 -0.00353 0.00101 -0.00252 0.01199 D15 -3.13667 -0.00002 -0.00254 -0.00006 -0.00261 -3.13928 D16 -0.00027 0.00005 -0.00173 -0.00069 -0.00242 -0.00269 D17 3.13081 0.00004 -0.00236 0.00027 -0.00209 3.12873 D18 -2.16505 -0.00009 -0.00459 -0.00201 -0.00660 -2.17165 D19 0.96604 -0.00010 -0.00522 -0.00105 -0.00627 0.95977 D20 2.17919 -0.00006 -0.00456 -0.00186 -0.00642 2.17277 D21 -0.97291 -0.00006 -0.00519 -0.00090 -0.00608 -0.97899 D22 2.82463 -0.00005 0.00197 -0.00018 0.00178 2.82641 D23 -0.33922 -0.00005 0.00306 -0.00106 0.00200 -0.33722 D24 -1.23183 0.00001 0.00377 0.00082 0.00459 -1.22724 D25 1.88751 0.00001 0.00486 -0.00006 0.00481 1.89232 D26 0.77937 0.00003 0.00379 0.00029 0.00408 0.78345 D27 -2.38447 0.00004 0.00488 -0.00058 0.00429 -2.38018 D28 0.01617 -0.00002 -0.00005 0.00118 0.00113 0.01730 D29 -3.13580 -0.00002 -0.00118 0.00147 0.00029 -3.13551 D30 -3.11424 -0.00001 0.00063 0.00015 0.00078 -3.11346 D31 0.01698 -0.00001 -0.00050 0.00045 -0.00006 0.01692 D32 -0.01762 -0.00002 0.00014 -0.00058 -0.00043 -0.01805 D33 3.12384 0.00001 0.00042 0.00003 0.00044 3.12428 D34 3.13413 -0.00002 0.00125 -0.00086 0.00039 3.13452 D35 -0.00759 0.00001 0.00152 -0.00025 0.00127 -0.00632 D36 0.00150 0.00003 0.00175 -0.00057 0.00118 0.00267 D37 -3.13022 0.00005 0.00072 0.00054 0.00126 -3.12896 D38 -3.13997 -0.00000 0.00148 -0.00117 0.00032 -3.13965 D39 0.01150 0.00001 0.00046 -0.00006 0.00040 0.01190 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.021564 0.001800 NO RMS Displacement 0.005323 0.001200 NO Predicted change in Energy=-3.018868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200530 0.009193 0.070266 2 8 0 -0.009901 0.001421 1.519119 3 6 0 1.126926 -0.014721 2.115802 4 6 0 2.451854 -0.016386 1.412178 5 6 0 3.666438 0.027610 2.276237 6 6 0 3.564096 0.069573 3.614698 7 6 0 2.275819 0.051487 4.243237 8 6 0 1.113448 0.012732 3.523410 9 9 0 -0.062432 0.011182 4.131534 10 1 0 2.200339 0.069355 5.325425 11 1 0 4.447422 0.107068 4.238363 12 1 0 4.619943 0.013725 1.763630 13 7 0 2.600200 -1.296544 0.493841 14 8 0 3.455658 -1.214808 -0.349730 15 8 0 1.864985 -2.226750 0.743264 16 1 0 2.484180 0.813481 0.697322 17 1 0 -1.209059 0.385056 -0.064970 18 1 0 0.523487 0.669134 -0.406195 19 1 0 -0.115711 -1.013629 -0.289627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.461361 0.000000 3 C 2.438633 1.284004 0.000000 4 C 2.972629 2.464141 1.500174 0.000000 5 C 4.451976 3.753582 2.544927 1.491224 0.000000 6 C 5.170982 4.143616 2.862445 2.468920 1.343024 7 C 4.852606 3.556380 2.418743 2.837339 2.409042 8 C 3.694693 2.297656 1.407940 2.499896 2.841376 9 F 4.063616 2.612961 2.340602 3.703686 4.164957 10 H 5.777932 4.402015 3.385405 3.922259 3.383599 11 H 6.243883 5.222373 3.942815 3.461915 2.113336 12 H 5.109253 4.636313 3.510841 2.196597 1.082650 13 N 3.119047 3.090071 2.538575 1.582452 2.463165 14 O 3.878439 4.120912 3.597506 2.355453 2.912685 15 O 3.117486 3.013618 2.705857 2.382765 3.267626 16 H 2.871889 2.748678 2.130761 1.095784 2.123276 17 H 1.084754 2.023485 3.220623 3.968047 5.420284 18 H 1.089375 2.106461 2.681840 2.737702 4.181523 19 H 1.087604 2.076797 2.885836 3.237749 4.687482 6 7 8 9 10 6 C 0.000000 7 C 1.433544 0.000000 8 C 2.453007 1.367757 0.000000 9 F 3.663637 2.341264 1.323824 0.000000 10 H 2.187790 1.084964 2.105183 2.559080 0.000000 11 H 1.081956 2.172320 3.411076 4.512138 2.496500 12 H 2.131756 3.412448 3.923307 5.247058 4.306271 13 N 3.540497 3.997548 3.619796 4.693886 5.036842 14 O 4.168702 4.908245 4.689778 5.827670 5.952503 15 O 4.050335 4.196304 3.648191 4.494847 5.136221 16 H 3.198547 3.632846 3.241431 4.350026 4.696130 17 H 6.035105 5.551242 4.290586 4.366369 6.385923 18 H 5.076648 5.006933 4.027494 4.622466 6.001920 19 H 5.473396 5.234572 4.135638 4.538694 6.169745 11 12 13 14 15 11 H 0.000000 12 H 2.482495 0.000000 13 N 4.404975 2.721862 0.000000 14 O 4.876633 2.707608 1.204201 0.000000 15 O 4.932687 3.694682 1.211625 2.179198 0.000000 16 H 4.110026 2.517560 2.122987 2.480735 3.102985 17 H 7.112786 6.120370 4.201250 4.939660 4.113941 18 H 6.106153 4.681736 2.997781 3.485693 3.392199 19 H 6.525399 5.262864 2.840781 3.577536 2.541984 16 17 18 19 16 H 0.000000 17 H 3.795345 0.000000 18 H 2.254529 1.788533 0.000000 19 H 3.327436 1.789469 1.803844 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137199 2.402294 -0.610247 2 8 0 0.159466 1.837720 -0.242152 3 6 0 0.441667 0.585316 -0.219468 4 6 0 -0.521845 -0.505812 -0.582244 5 6 0 0.007628 -1.899628 -0.556088 6 6 0 1.285087 -2.150044 -0.225781 7 6 0 2.164618 -1.075698 0.130946 8 6 0 1.758191 0.230279 0.131255 9 9 0 2.597271 1.202769 0.451756 10 1 0 3.191096 -1.286149 0.412371 11 1 0 1.667367 -3.162138 -0.213268 12 1 0 -0.695259 -2.684017 -0.806717 13 7 0 -1.781640 -0.485971 0.375188 14 8 0 -2.740580 -1.083157 -0.041831 15 8 0 -1.649354 0.099446 1.427720 16 1 0 -0.950291 -0.298297 -1.569217 17 1 0 -0.916616 3.432016 -0.870451 18 1 0 -1.556238 1.870716 -1.463811 19 1 0 -1.789167 2.352417 0.258851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2945852 0.9124519 0.6122570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 730.4229188598 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.26D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198781/Gau-1502280.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000385 0.000400 0.000078 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -650.992583791 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000356 -0.000012036 -0.000024855 2 8 0.000146537 -0.000018852 0.000162462 3 6 -0.000212651 0.000055345 -0.000187409 4 6 0.000084250 -0.000272048 -0.000029930 5 6 -0.000034348 0.000057395 -0.000031283 6 6 -0.000033493 0.000002978 0.000040721 7 6 0.000008353 0.000012206 -0.000011717 8 6 0.000099438 0.000008845 0.000074289 9 9 -0.000027637 -0.000012447 -0.000002803 10 1 -0.000011011 0.000006301 0.000001934 11 1 0.000006161 0.000003221 -0.000005001 12 1 -0.000002133 -0.000024001 0.000003404 13 7 -0.000140698 0.000107659 0.000139482 14 8 0.000057288 -0.000012636 -0.000067668 15 8 0.000034781 0.000034006 -0.000031068 16 1 -0.000013846 0.000060769 -0.000008794 17 1 0.000012140 -0.000009418 -0.000009687 18 1 0.000020347 0.000014528 0.000003685 19 1 0.000006166 -0.000001815 -0.000015764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272048 RMS 0.000073467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218016 RMS 0.000039823 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 5 6 7 8 9 10 11 DE= -4.05D-06 DEPred=-3.02D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 7.1352D-01 8.4597D-02 Trust test= 1.34D+00 RLast= 2.82D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00191 0.00290 0.00689 0.01710 0.01887 Eigenvalues --- 0.02039 0.02196 0.02344 0.02376 0.02595 Eigenvalues --- 0.03545 0.04227 0.06263 0.06998 0.07455 Eigenvalues --- 0.09983 0.10642 0.14996 0.15366 0.15971 Eigenvalues --- 0.16038 0.16075 0.17307 0.17853 0.20136 Eigenvalues --- 0.20859 0.22511 0.23990 0.24549 0.25023 Eigenvalues --- 0.25359 0.27085 0.30260 0.32227 0.34055 Eigenvalues --- 0.34200 0.35283 0.35347 0.35394 0.35554 Eigenvalues --- 0.35674 0.35786 0.37270 0.39984 0.43637 Eigenvalues --- 0.49160 0.55034 0.57665 0.71001 1.01128 Eigenvalues --- 1.02704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-9.01076857D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16458 0.03551 -0.19040 -0.08901 0.07933 Iteration 1 RMS(Cart)= 0.00135895 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76157 0.00004 0.00006 0.00003 0.00009 2.76166 R2 2.04989 -0.00001 -0.00004 -0.00000 -0.00004 2.04985 R3 2.05862 0.00002 -0.00002 0.00008 0.00006 2.05868 R4 2.05527 0.00001 0.00004 -0.00004 -0.00000 2.05527 R5 2.42642 -0.00022 -0.00068 0.00019 -0.00049 2.42592 R6 2.83492 -0.00002 0.00010 -0.00007 0.00004 2.83495 R7 2.66062 0.00006 0.00003 0.00018 0.00021 2.66084 R8 2.81800 -0.00002 -0.00001 -0.00007 -0.00007 2.81793 R9 2.99040 -0.00013 -0.00012 -0.00064 -0.00076 2.98964 R10 2.07073 0.00005 0.00018 0.00006 0.00025 2.07098 R11 2.53795 0.00003 0.00009 -0.00004 0.00005 2.53800 R12 2.04591 -0.00000 -0.00001 -0.00000 -0.00001 2.04590 R13 2.70901 -0.00003 -0.00015 0.00006 -0.00009 2.70892 R14 2.04460 0.00000 -0.00002 0.00003 0.00000 2.04460 R15 2.58469 -0.00003 0.00008 -0.00014 -0.00006 2.58463 R16 2.05029 0.00000 0.00001 -0.00001 0.00001 2.05029 R17 2.50167 0.00002 0.00013 -0.00007 0.00006 2.50172 R18 2.27561 0.00009 0.00010 0.00001 0.00011 2.27572 R19 2.28964 -0.00005 -0.00001 -0.00002 -0.00003 2.28961 A1 1.82010 0.00002 -0.00001 0.00009 0.00008 1.82018 A2 1.92853 -0.00003 -0.00020 -0.00001 -0.00021 1.92832 A3 1.88904 0.00002 -0.00006 0.00010 0.00005 1.88909 A4 1.93209 0.00000 0.00031 -0.00020 0.00011 1.93219 A5 1.93597 -0.00001 0.00056 -0.00035 0.00022 1.93619 A6 1.95320 -0.00000 -0.00058 0.00035 -0.00023 1.95298 A7 2.18498 -0.00016 0.00099 -0.00113 -0.00014 2.18484 A8 2.17002 -0.00005 -0.00031 0.00033 0.00002 2.17004 A9 2.04415 0.00006 0.00047 -0.00033 0.00014 2.04429 A10 2.06848 -0.00001 -0.00019 0.00001 -0.00017 2.06831 A11 2.03481 -0.00001 0.00002 -0.00000 0.00001 2.03482 A12 1.93465 -0.00002 0.00071 -0.00014 0.00057 1.93522 A13 1.90836 -0.00001 -0.00091 0.00010 -0.00082 1.90755 A14 1.85852 0.00006 0.00066 0.00009 0.00074 1.85926 A15 1.90883 -0.00001 -0.00005 -0.00036 -0.00041 1.90841 A16 1.80421 -0.00001 -0.00042 0.00035 -0.00007 1.80414 A17 2.11334 0.00002 0.00012 -0.00003 0.00009 2.11343 A18 2.02930 -0.00001 -0.00028 0.00016 -0.00012 2.02918 A19 2.14050 -0.00001 0.00016 -0.00012 0.00004 2.14053 A20 2.10023 0.00000 -0.00010 0.00010 -0.00000 2.10023 A21 2.10986 -0.00001 -0.00006 -0.00004 -0.00010 2.10976 A22 2.07303 0.00001 0.00016 -0.00005 0.00010 2.07314 A23 2.13333 -0.00002 -0.00001 -0.00008 -0.00009 2.13324 A24 2.09398 0.00002 0.00028 -0.00010 0.00018 2.09416 A25 2.05588 -0.00000 -0.00027 0.00018 -0.00009 2.05579 A26 2.11598 0.00002 0.00018 -0.00000 0.00017 2.11616 A27 2.05753 -0.00003 0.00008 -0.00025 -0.00017 2.05736 A28 2.10963 0.00001 -0.00025 0.00025 0.00000 2.10963 A29 2.00228 0.00002 -0.00013 0.00015 0.00003 2.00231 A30 2.03166 0.00002 0.00009 0.00004 0.00013 2.03179 A31 2.24899 -0.00003 0.00004 -0.00020 -0.00016 2.24883 D1 -2.78903 -0.00000 0.00117 -0.00013 0.00104 -2.78798 D2 -0.71235 -0.00000 0.00143 -0.00032 0.00111 -0.71123 D3 1.43196 -0.00002 0.00055 0.00018 0.00073 1.43269 D4 0.00960 -0.00002 -0.00022 -0.00049 -0.00070 0.00890 D5 3.11560 -0.00001 -0.00096 -0.00016 -0.00111 3.11449 D6 3.09357 -0.00001 0.00039 0.00021 0.00060 3.09417 D7 -1.06006 0.00005 0.00187 0.00021 0.00208 -1.05798 D8 0.91787 0.00002 0.00123 0.00061 0.00184 0.91971 D9 -0.01196 -0.00002 0.00113 -0.00012 0.00100 -0.01096 D10 2.11759 0.00004 0.00261 -0.00012 0.00249 2.12008 D11 -2.18767 0.00001 0.00197 0.00028 0.00225 -2.18542 D12 -3.09615 0.00001 -0.00039 0.00035 -0.00004 -3.09620 D13 0.03577 0.00001 -0.00025 0.00031 0.00006 0.03582 D14 0.01199 0.00002 -0.00109 0.00067 -0.00042 0.01156 D15 -3.13928 0.00001 -0.00095 0.00063 -0.00032 -3.13960 D16 -0.00269 0.00001 -0.00066 -0.00036 -0.00102 -0.00371 D17 3.12873 0.00000 -0.00089 -0.00011 -0.00100 3.12772 D18 -2.17165 -0.00000 -0.00213 -0.00025 -0.00237 -2.17402 D19 0.95977 -0.00001 -0.00236 0.00000 -0.00236 0.95741 D20 2.17277 -0.00002 -0.00193 -0.00053 -0.00247 2.17030 D21 -0.97899 -0.00002 -0.00217 -0.00028 -0.00246 -0.98145 D22 2.82641 -0.00001 0.00041 0.00030 0.00071 2.82712 D23 -0.33722 -0.00001 0.00062 0.00008 0.00070 -0.33652 D24 -1.22724 0.00000 0.00136 0.00026 0.00163 -1.22561 D25 1.89232 0.00001 0.00158 0.00004 0.00162 1.89393 D26 0.78345 0.00001 0.00138 0.00005 0.00143 0.78488 D27 -2.38018 0.00002 0.00160 -0.00017 0.00142 -2.37875 D28 0.01730 0.00000 0.00011 0.00032 0.00043 0.01773 D29 -3.13551 -0.00000 -0.00031 0.00048 0.00018 -3.13533 D30 -3.11346 0.00001 0.00037 0.00005 0.00041 -3.11304 D31 0.01692 0.00001 -0.00005 0.00021 0.00016 0.01708 D32 -0.01805 -0.00000 -0.00002 0.00024 0.00023 -0.01783 D33 3.12428 -0.00000 0.00021 -0.00015 0.00006 3.12434 D34 3.13452 0.00000 0.00039 0.00008 0.00047 3.13500 D35 -0.00632 0.00000 0.00062 -0.00031 0.00031 -0.00602 D36 0.00267 -0.00001 0.00054 -0.00075 -0.00022 0.00246 D37 -3.12896 -0.00000 0.00040 -0.00072 -0.00032 -3.12928 D38 -3.13965 -0.00001 0.00031 -0.00037 -0.00005 -3.13971 D39 0.01190 -0.00000 0.00017 -0.00033 -0.00016 0.01174 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007221 0.001800 NO RMS Displacement 0.001359 0.001200 NO Predicted change in Energy=-4.409819D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200219 0.008318 0.070578 2 8 0 -0.009802 0.000383 1.519504 3 6 0 1.126795 -0.015337 2.116076 4 6 0 2.451755 -0.017139 1.412474 5 6 0 3.666303 0.026611 2.276530 6 6 0 3.564050 0.069658 3.614992 7 6 0 2.275843 0.052470 4.243595 8 6 0 1.113517 0.013255 3.523776 9 9 0 -0.062406 0.012189 4.131880 10 1 0 2.200230 0.071263 5.325761 11 1 0 4.447493 0.107130 4.238495 12 1 0 4.619751 0.011647 1.763860 13 7 0 2.599829 -1.295544 0.492349 14 8 0 3.456133 -1.213116 -0.350381 15 8 0 1.863712 -2.225640 0.739443 16 1 0 2.483883 0.813884 0.698753 17 1 0 -1.208482 0.384751 -0.064879 18 1 0 0.524403 0.667877 -0.405571 19 1 0 -0.115625 -1.014481 -0.289431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.461406 0.000000 3 C 2.438358 1.283743 0.000000 4 C 2.972255 2.463945 1.500193 0.000000 5 C 4.451579 3.753335 2.544918 1.491185 0.000000 6 C 5.170721 4.143463 2.862549 2.468971 1.343052 7 C 4.852515 3.556340 2.418935 2.837434 2.409023 8 C 3.694660 2.297634 1.408054 2.499880 2.841217 9 F 4.063642 2.612933 2.340604 3.703652 4.164830 10 H 5.777809 4.401916 3.385535 3.922359 3.383663 11 H 6.243599 5.222239 3.942930 3.461908 2.113303 12 H 5.108750 4.636011 3.510773 2.196476 1.082644 13 N 3.117406 3.089441 2.538750 1.582048 2.463486 14 O 3.877889 4.120892 3.597763 2.355163 2.912346 15 O 3.114124 3.012263 2.706216 2.382487 3.268732 16 H 2.871923 2.748432 2.130281 1.095915 2.123040 17 H 1.084732 2.023571 3.220272 3.967546 5.419778 18 H 1.089409 2.106379 2.681111 2.736644 4.180482 19 H 1.087603 2.076870 2.885889 3.237686 4.687324 6 7 8 9 10 6 C 0.000000 7 C 1.433497 0.000000 8 C 2.452878 1.367727 0.000000 9 F 3.663559 2.341263 1.323854 0.000000 10 H 2.187862 1.084968 2.105103 2.558978 0.000000 11 H 1.081957 2.172343 3.411015 4.512158 2.496722 12 H 2.131797 3.412427 3.923135 5.246916 4.306365 13 N 3.541807 3.999244 3.620998 4.695088 5.038821 14 O 4.169093 4.909115 4.690515 5.828564 5.953613 15 O 4.053187 4.199847 3.650747 4.497382 5.140362 16 H 3.197668 3.631657 3.240319 4.348869 4.694800 17 H 6.034716 5.551025 4.290471 4.366358 6.385655 18 H 5.075652 5.006097 4.026830 4.621984 6.001043 19 H 5.473562 5.235057 4.136131 4.539259 6.170284 11 12 13 14 15 11 H 0.000000 12 H 2.482461 0.000000 13 N 4.406242 2.721318 0.000000 14 O 4.876847 2.706301 1.204261 0.000000 15 O 4.935697 3.694677 1.211612 2.179157 0.000000 16 H 4.109141 2.517930 2.122671 2.480864 3.102415 17 H 7.112394 6.119787 4.199658 4.938960 4.110894 18 H 6.105114 4.680699 2.994774 3.483708 3.387809 19 H 6.525501 5.262388 2.839695 3.577796 2.538359 16 17 18 19 16 H 0.000000 17 H 3.794845 0.000000 18 H 2.253977 1.788609 0.000000 19 H 3.328193 1.789583 1.803732 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138262 2.400868 -0.610164 2 8 0 0.158748 1.837279 -0.241597 3 6 0 0.441653 0.585304 -0.218775 4 6 0 -0.521329 -0.506509 -0.580973 5 6 0 0.008778 -1.900027 -0.553972 6 6 0 1.286652 -2.149678 -0.224578 7 6 0 2.165939 -1.074767 0.130860 8 6 0 1.758719 0.230931 0.131040 9 9 0 2.597436 1.204056 0.450680 10 1 0 3.192798 -1.284392 0.411525 11 1 0 1.669257 -3.161646 -0.211662 12 1 0 -0.694069 -2.684870 -0.803260 13 7 0 -1.782238 -0.486055 0.374310 14 8 0 -2.740085 -1.084893 -0.043023 15 8 0 -1.652186 0.101363 1.425989 16 1 0 -0.948422 -0.299667 -1.568818 17 1 0 -0.918293 3.430427 -0.871440 18 1 0 -1.556979 1.868028 -1.463141 19 1 0 -1.790271 2.351283 0.258919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952340 0.9122002 0.6120280 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 730.4299811480 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.25D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198781/Gau-1502280.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000213 0.000125 -0.000212 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -650.992584278 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 0.000025136 -0.000013341 -0.000044529 2 8 -0.000054609 0.000000238 0.000040902 3 6 -0.000005017 0.000019590 -0.000014535 4 6 0.000047869 -0.000149143 -0.000062621 5 6 -0.000006829 0.000012145 -0.000018311 6 6 -0.000002273 -0.000005374 -0.000003203 7 6 -0.000022167 0.000007713 -0.000014434 8 6 0.000047257 -0.000005928 0.000032355 9 9 -0.000016830 -0.000007844 -0.000003745 10 1 0.000002238 0.000007307 -0.000000160 11 1 0.000001542 0.000008691 -0.000000774 12 1 0.000006006 -0.000006566 0.000008048 13 7 -0.000051155 0.000091226 0.000125010 14 8 0.000035853 -0.000002932 -0.000048518 15 8 0.000008514 -0.000003540 -0.000004162 16 1 0.000012212 0.000031790 0.000015223 17 1 0.000001511 -0.000006045 -0.000006924 18 1 -0.000010050 0.000014310 0.000004010 19 1 -0.000019208 0.000007704 -0.000003633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149143 RMS 0.000036121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111249 RMS 0.000018917 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 5 6 7 8 9 10 11 12 DE= -4.87D-07 DEPred=-4.41D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.06D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00197 0.00305 0.00614 0.01690 0.01867 Eigenvalues --- 0.02051 0.02196 0.02347 0.02387 0.02455 Eigenvalues --- 0.03514 0.03882 0.06482 0.07010 0.07449 Eigenvalues --- 0.10028 0.10678 0.15036 0.15209 0.15973 Eigenvalues --- 0.16044 0.16086 0.17257 0.17912 0.19922 Eigenvalues --- 0.20242 0.22459 0.23304 0.24375 0.24961 Eigenvalues --- 0.25258 0.27021 0.30558 0.33475 0.34028 Eigenvalues --- 0.35028 0.35286 0.35346 0.35525 0.35557 Eigenvalues --- 0.35685 0.35790 0.37835 0.40362 0.43522 Eigenvalues --- 0.49002 0.55119 0.57622 0.79081 1.00931 Eigenvalues --- 1.02375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-2.22973789D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23288 -0.08454 -0.19072 -0.03661 0.13191 RFO-DIIS coefs: -0.05293 Iteration 1 RMS(Cart)= 0.00060357 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76166 0.00005 0.00001 0.00013 0.00014 2.76179 R2 2.04985 -0.00000 -0.00002 0.00001 -0.00001 2.04984 R3 2.05868 0.00000 0.00004 -0.00003 0.00001 2.05870 R4 2.05527 -0.00001 -0.00004 0.00003 -0.00001 2.05526 R5 2.42592 0.00006 -0.00022 0.00019 -0.00003 2.42589 R6 2.83495 0.00004 0.00015 -0.00005 0.00010 2.83505 R7 2.66084 0.00002 -0.00002 0.00011 0.00008 2.66092 R8 2.81793 -0.00001 -0.00012 0.00008 -0.00003 2.81790 R9 2.98964 -0.00011 -0.00023 -0.00041 -0.00064 2.98900 R10 2.07098 0.00001 0.00010 -0.00001 0.00009 2.07107 R11 2.53800 -0.00001 0.00002 -0.00001 0.00001 2.53801 R12 2.04590 0.00000 0.00001 -0.00001 0.00000 2.04590 R13 2.70892 0.00000 -0.00006 0.00004 -0.00002 2.70890 R14 2.04460 0.00000 0.00000 -0.00000 0.00000 2.04461 R15 2.58463 -0.00002 -0.00001 -0.00004 -0.00005 2.58458 R16 2.05029 -0.00000 -0.00000 0.00000 0.00000 2.05029 R17 2.50172 0.00001 0.00008 -0.00006 0.00003 2.50175 R18 2.27572 0.00006 0.00003 0.00005 0.00009 2.27581 R19 2.28961 -0.00000 -0.00006 0.00006 -0.00001 2.28961 A1 1.82018 0.00000 -0.00018 0.00017 -0.00002 1.82016 A2 1.92832 -0.00000 -0.00022 0.00011 -0.00010 1.92822 A3 1.88909 0.00002 0.00007 0.00004 0.00011 1.88920 A4 1.93219 -0.00001 0.00015 -0.00021 -0.00005 1.93214 A5 1.93619 -0.00002 0.00017 -0.00024 -0.00006 1.93612 A6 1.95298 0.00001 -0.00001 0.00013 0.00012 1.95310 A7 2.18484 -0.00000 0.00039 -0.00056 -0.00017 2.18467 A8 2.17004 0.00004 0.00004 0.00003 0.00007 2.17012 A9 2.04429 -0.00001 0.00013 -0.00012 0.00001 2.04431 A10 2.06831 -0.00002 -0.00017 0.00008 -0.00009 2.06822 A11 2.03482 0.00001 0.00012 -0.00010 0.00002 2.03484 A12 1.93522 -0.00000 0.00033 -0.00020 0.00013 1.93535 A13 1.90755 -0.00000 -0.00041 0.00017 -0.00024 1.90731 A14 1.85926 -0.00000 0.00007 0.00020 0.00027 1.85953 A15 1.90841 -0.00002 -0.00004 -0.00029 -0.00033 1.90808 A16 1.80414 0.00002 -0.00009 0.00027 0.00018 1.80432 A17 2.11343 -0.00000 -0.00003 0.00004 0.00001 2.11343 A18 2.02918 0.00001 0.00002 0.00002 0.00003 2.02921 A19 2.14053 -0.00001 0.00002 -0.00005 -0.00004 2.14049 A20 2.10023 0.00000 -0.00003 0.00004 0.00001 2.10024 A21 2.10976 -0.00000 -0.00005 0.00002 -0.00003 2.10973 A22 2.07314 -0.00000 0.00009 -0.00006 0.00002 2.07316 A23 2.13324 0.00001 0.00004 -0.00005 -0.00001 2.13323 A24 2.09416 -0.00001 0.00010 -0.00009 0.00000 2.09417 A25 2.05579 0.00000 -0.00014 0.00015 0.00001 2.05579 A26 2.11616 0.00001 0.00006 -0.00001 0.00006 2.11621 A27 2.05736 -0.00002 -0.00004 -0.00005 -0.00010 2.05726 A28 2.10963 0.00001 -0.00002 0.00006 0.00004 2.10967 A29 2.00231 0.00001 -0.00009 0.00013 0.00004 2.00235 A30 2.03179 0.00001 0.00008 -0.00005 0.00003 2.03182 A31 2.24883 -0.00001 -0.00000 -0.00006 -0.00007 2.24876 D1 -2.78798 -0.00000 -0.00073 0.00001 -0.00072 -2.78870 D2 -0.71123 -0.00002 -0.00076 -0.00008 -0.00084 -0.71207 D3 1.43269 0.00001 -0.00086 0.00018 -0.00069 1.43201 D4 0.00890 -0.00002 -0.00070 0.00007 -0.00063 0.00827 D5 3.11449 -0.00002 -0.00056 -0.00014 -0.00070 3.11378 D6 3.09417 -0.00001 0.00026 -0.00022 0.00004 3.09421 D7 -1.05798 -0.00001 0.00072 -0.00019 0.00053 -1.05745 D8 0.91971 0.00001 0.00056 0.00011 0.00068 0.92039 D9 -0.01096 -0.00001 0.00012 -0.00001 0.00011 -0.01085 D10 2.12008 -0.00000 0.00059 0.00002 0.00060 2.12068 D11 -2.18542 0.00001 0.00043 0.00032 0.00075 -2.18467 D12 -3.09620 0.00001 0.00002 0.00037 0.00038 -3.09582 D13 0.03582 0.00001 -0.00005 0.00021 0.00016 0.03598 D14 0.01156 0.00001 0.00015 0.00017 0.00032 0.01188 D15 -3.13960 0.00001 0.00008 0.00002 0.00009 -3.13951 D16 -0.00371 0.00000 -0.00032 -0.00013 -0.00045 -0.00416 D17 3.12772 0.00000 -0.00016 -0.00013 -0.00030 3.12742 D18 -2.17402 -0.00000 -0.00091 0.00005 -0.00086 -2.17488 D19 0.95741 0.00000 -0.00075 0.00004 -0.00070 0.95671 D20 2.17030 -0.00001 -0.00082 -0.00023 -0.00104 2.16926 D21 -0.98145 -0.00001 -0.00065 -0.00023 -0.00089 -0.98234 D22 2.82712 -0.00001 -0.00032 -0.00041 -0.00073 2.82639 D23 -0.33652 -0.00001 -0.00084 0.00012 -0.00072 -0.33724 D24 -1.22561 0.00000 0.00011 -0.00052 -0.00042 -1.22603 D25 1.89393 0.00000 -0.00041 0.00000 -0.00041 1.89352 D26 0.78488 -0.00001 0.00005 -0.00066 -0.00060 0.78428 D27 -2.37875 -0.00001 -0.00047 -0.00013 -0.00060 -2.37935 D28 0.01773 0.00000 0.00025 0.00011 0.00036 0.01809 D29 -3.13533 0.00001 0.00029 0.00006 0.00035 -3.13498 D30 -3.11304 0.00000 0.00008 0.00011 0.00020 -3.11285 D31 0.01708 0.00000 0.00012 0.00007 0.00018 0.01726 D32 -0.01783 -0.00000 0.00003 0.00006 0.00009 -0.01774 D33 3.12434 0.00000 -0.00003 0.00009 0.00007 3.12441 D34 3.13500 -0.00000 -0.00000 0.00010 0.00010 3.13510 D35 -0.00602 -0.00000 -0.00006 0.00014 0.00008 -0.00594 D36 0.00246 -0.00001 -0.00024 -0.00021 -0.00044 0.00201 D37 -3.12928 -0.00000 -0.00017 -0.00004 -0.00021 -3.12949 D38 -3.13971 -0.00001 -0.00018 -0.00024 -0.00042 -3.14013 D39 0.01174 -0.00000 -0.00011 -0.00008 -0.00019 0.01155 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002233 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-1.056120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200082 0.008451 0.070562 2 8 0 -0.009857 -0.000029 1.519582 3 6 0 1.126744 -0.015724 2.116109 4 6 0 2.451777 -0.017707 1.412533 5 6 0 3.666301 0.026047 2.276593 6 6 0 3.564032 0.069775 3.615036 7 6 0 2.275833 0.052881 4.243643 8 6 0 1.113541 0.013168 3.523848 9 9 0 -0.062423 0.012149 4.131908 10 1 0 2.200214 0.072285 5.325799 11 1 0 4.447489 0.107574 4.238504 12 1 0 4.619776 0.010666 1.763983 13 7 0 2.599651 -1.295526 0.492144 14 8 0 3.455552 -1.212700 -0.351022 15 8 0 1.863864 -2.225868 0.739280 16 1 0 2.484001 0.813733 0.699227 17 1 0 -1.208678 0.383997 -0.064834 18 1 0 0.523951 0.669059 -0.405041 19 1 0 -0.114520 -1.014051 -0.290050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.461478 0.000000 3 C 2.438301 1.283726 0.000000 4 C 2.972192 2.464024 1.500244 0.000000 5 C 4.451494 3.753383 2.544965 1.491168 0.000000 6 C 5.170649 4.143487 2.862598 2.468964 1.343056 7 C 4.852498 3.556359 2.418990 2.837450 2.409026 8 C 3.694701 2.297668 1.408098 2.499896 2.841196 9 F 4.063680 2.612883 2.340586 3.703659 4.164825 10 H 5.777803 4.401923 3.385586 3.922376 3.383668 11 H 6.243515 5.222265 3.942982 3.461889 2.113290 12 H 5.108690 4.636092 3.510834 2.196484 1.082645 13 N 3.117145 3.089252 2.538624 1.581709 2.463444 14 O 3.877190 4.120533 3.597615 2.354931 2.912605 15 O 3.114360 3.012319 2.706241 2.382202 3.268522 16 H 2.871933 2.748549 2.130187 1.095964 2.122820 17 H 1.084727 2.023616 3.220323 3.967733 5.419947 18 H 1.089415 2.106372 2.681135 2.737104 4.180788 19 H 1.087599 2.077009 2.885653 3.236877 4.686584 6 7 8 9 10 6 C 0.000000 7 C 1.433489 0.000000 8 C 2.452841 1.367700 0.000000 9 F 3.663558 2.341279 1.323869 0.000000 10 H 2.187857 1.084968 2.105084 2.559007 0.000000 11 H 1.081959 2.172350 3.410990 4.512181 2.496738 12 H 2.131779 3.412413 3.923113 5.246909 4.306345 13 N 3.542109 3.999601 3.621110 4.695161 5.039314 14 O 4.169667 4.909621 4.690670 5.828642 5.954272 15 O 4.053459 4.200355 3.651040 4.497692 5.141090 16 H 3.197168 3.631132 3.239992 4.348576 4.694193 17 H 6.034810 5.551074 4.290554 4.366327 6.385658 18 H 5.075653 5.005900 4.026659 4.621609 6.000710 19 H 5.473219 5.235122 4.136319 4.539770 6.170566 11 12 13 14 15 11 H 0.000000 12 H 2.482403 0.000000 13 N 4.406632 2.721143 0.000000 14 O 4.877582 2.706527 1.204307 0.000000 15 O 4.936055 3.694206 1.211609 2.179160 0.000000 16 H 4.108580 2.517967 2.122553 2.480598 3.102475 17 H 7.112478 6.120034 4.199332 4.938258 4.110779 18 H 6.105074 4.681232 2.995507 3.483995 3.389017 19 H 6.525164 5.261431 2.838623 3.576115 2.538114 16 17 18 19 16 H 0.000000 17 H 3.795304 0.000000 18 H 2.254359 1.788576 0.000000 19 H 3.327428 1.789537 1.803809 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138710 2.400439 -0.610449 2 8 0 0.158390 1.837259 -0.241295 3 6 0 0.441519 0.585352 -0.218471 4 6 0 -0.521282 -0.506760 -0.580464 5 6 0 0.009125 -1.900144 -0.553420 6 6 0 1.287236 -2.149459 -0.224671 7 6 0 2.166387 -1.074345 0.130452 8 6 0 1.758766 0.231200 0.131067 9 9 0 2.597262 1.204563 0.450626 10 1 0 3.193460 -1.283701 0.410536 11 1 0 1.670109 -3.161331 -0.212047 12 1 0 -0.693631 -2.685209 -0.802272 13 7 0 -1.782222 -0.486240 0.374216 14 8 0 -2.740138 -1.084765 -0.043540 15 8 0 -1.652401 0.100894 1.426079 16 1 0 -0.947935 -0.300213 -1.568615 17 1 0 -0.919080 3.430287 -0.870851 18 1 0 -1.556368 1.867975 -1.464187 19 1 0 -1.791408 2.349991 0.258063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953658 0.9121252 0.6120040 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 730.4311016220 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.25D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198781/Gau-1502280.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000002 0.000013 -0.000085 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -650.992584442 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013206 -0.000015564 -0.000028373 2 8 -0.000046300 0.000009435 0.000001498 3 6 0.000025047 0.000002846 0.000037009 4 6 0.000011729 -0.000070709 -0.000064960 5 6 0.000006698 0.000000397 0.000007544 6 6 0.000006351 -0.000004282 -0.000011568 7 6 -0.000012172 0.000005074 -0.000005145 8 6 0.000001583 -0.000001837 -0.000005692 9 9 -0.000003246 -0.000004074 0.000000138 10 1 0.000002125 0.000003550 -0.000000364 11 1 -0.000000810 0.000003878 0.000000444 12 1 0.000004019 -0.000000148 0.000002159 13 7 -0.000014163 0.000084412 0.000074282 14 8 0.000024884 -0.000009317 -0.000030514 15 8 -0.000008511 -0.000027376 0.000003727 16 1 0.000009900 0.000013595 0.000016932 17 1 -0.000001314 -0.000003909 -0.000001864 18 1 -0.000006394 0.000006329 0.000005831 19 1 -0.000012631 0.000007701 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084412 RMS 0.000023573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066041 RMS 0.000013145 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 5 6 7 8 9 10 11 12 13 DE= -1.64D-07 DEPred=-1.06D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 3.42D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00194 0.00299 0.00564 0.01692 0.01805 Eigenvalues --- 0.02038 0.02196 0.02284 0.02381 0.02456 Eigenvalues --- 0.03576 0.03880 0.06276 0.06978 0.07451 Eigenvalues --- 0.09784 0.10666 0.15075 0.15147 0.15853 Eigenvalues --- 0.15998 0.16091 0.16255 0.17350 0.18359 Eigenvalues --- 0.20111 0.21304 0.22551 0.24625 0.25041 Eigenvalues --- 0.25420 0.27102 0.30413 0.33635 0.34268 Eigenvalues --- 0.35073 0.35330 0.35351 0.35454 0.35580 Eigenvalues --- 0.35703 0.35786 0.36995 0.40269 0.44148 Eigenvalues --- 0.49192 0.55007 0.57755 0.76962 1.00979 Eigenvalues --- 1.02472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-1.14400071D-07. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.04865 -1.10502 0.02485 0.07032 -0.03498 RFO-DIIS coefs: -0.00382 0.00000 Iteration 1 RMS(Cart)= 0.00043241 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76179 0.00002 0.00013 -0.00001 0.00013 2.76192 R2 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R3 2.05870 -0.00000 -0.00001 -0.00000 -0.00001 2.05869 R4 2.05526 -0.00001 0.00000 -0.00002 -0.00002 2.05524 R5 2.42589 0.00006 0.00001 0.00003 0.00004 2.42593 R6 2.83505 0.00003 0.00011 0.00005 0.00016 2.83521 R7 2.66092 -0.00001 0.00006 -0.00005 0.00000 2.66092 R8 2.81790 0.00001 -0.00000 0.00005 0.00004 2.81794 R9 2.98900 -0.00007 -0.00063 -0.00012 -0.00075 2.98825 R10 2.07107 -0.00000 0.00007 -0.00002 0.00005 2.07112 R11 2.53801 -0.00001 0.00001 -0.00003 -0.00002 2.53799 R12 2.04590 0.00000 -0.00000 0.00001 0.00001 2.04591 R13 2.70890 0.00001 -0.00001 0.00002 0.00001 2.70891 R14 2.04461 -0.00000 0.00000 -0.00000 0.00000 2.04461 R15 2.58458 -0.00000 -0.00004 0.00002 -0.00003 2.58455 R16 2.05029 -0.00000 0.00000 -0.00000 -0.00000 2.05029 R17 2.50175 0.00000 0.00003 -0.00001 0.00002 2.50177 R18 2.27581 0.00004 0.00009 0.00002 0.00011 2.27592 R19 2.28961 0.00003 0.00001 0.00004 0.00005 2.28966 A1 1.82016 -0.00000 0.00000 -0.00006 -0.00006 1.82010 A2 1.92822 -0.00001 -0.00002 -0.00009 -0.00012 1.92810 A3 1.88920 0.00001 0.00002 0.00009 0.00011 1.88930 A4 1.93214 -0.00000 -0.00005 0.00003 -0.00002 1.93211 A5 1.93612 -0.00001 -0.00007 -0.00001 -0.00008 1.93604 A6 1.95310 0.00001 0.00011 0.00004 0.00015 1.95325 A7 2.18467 0.00002 -0.00010 0.00006 -0.00004 2.18462 A8 2.17012 0.00002 0.00006 0.00000 0.00006 2.17018 A9 2.04431 -0.00001 0.00001 -0.00004 -0.00003 2.04428 A10 2.06822 -0.00001 -0.00007 0.00004 -0.00004 2.06818 A11 2.03484 0.00000 0.00001 -0.00002 -0.00001 2.03483 A12 1.93535 0.00000 0.00006 0.00004 0.00010 1.93545 A13 1.90731 -0.00000 -0.00017 0.00001 -0.00017 1.90714 A14 1.85953 -0.00001 0.00026 -0.00010 0.00016 1.85969 A15 1.90808 -0.00001 -0.00032 -0.00005 -0.00037 1.90771 A16 1.80432 0.00001 0.00020 0.00014 0.00034 1.80466 A17 2.11343 -0.00001 0.00001 -0.00001 -0.00000 2.11343 A18 2.02921 0.00001 0.00004 -0.00002 0.00002 2.02923 A19 2.14049 -0.00000 -0.00004 0.00002 -0.00002 2.14047 A20 2.10024 0.00000 0.00000 0.00001 0.00001 2.10025 A21 2.10973 -0.00000 -0.00001 -0.00001 -0.00001 2.10972 A22 2.07316 -0.00000 0.00000 -0.00000 0.00000 2.07316 A23 2.13323 0.00001 0.00001 0.00002 0.00002 2.13325 A24 2.09417 -0.00001 -0.00002 -0.00001 -0.00003 2.09414 A25 2.05579 -0.00000 0.00001 -0.00001 0.00001 2.05580 A26 2.11621 0.00000 0.00004 -0.00003 0.00002 2.11623 A27 2.05726 -0.00000 -0.00007 0.00004 -0.00003 2.05723 A28 2.10967 0.00000 0.00002 -0.00001 0.00001 2.10968 A29 2.00235 0.00001 0.00007 0.00005 0.00012 2.00247 A30 2.03182 0.00000 0.00001 -0.00000 0.00001 2.03183 A31 2.24876 -0.00002 -0.00008 -0.00005 -0.00013 2.24863 D1 -2.78870 -0.00000 -0.00034 -0.00001 -0.00035 -2.78905 D2 -0.71207 -0.00001 -0.00041 -0.00005 -0.00047 -0.71254 D3 1.43201 0.00001 -0.00027 -0.00000 -0.00028 1.43173 D4 0.00827 -0.00000 -0.00050 0.00021 -0.00030 0.00797 D5 3.11378 -0.00001 -0.00043 0.00008 -0.00035 3.11343 D6 3.09421 -0.00000 0.00017 -0.00002 0.00015 3.09436 D7 -1.05745 -0.00001 0.00058 -0.00015 0.00044 -1.05701 D8 0.92039 0.00001 0.00075 0.00006 0.00081 0.92120 D9 -0.01085 -0.00000 0.00010 0.00010 0.00020 -0.01065 D10 2.12068 -0.00001 0.00051 -0.00002 0.00049 2.12117 D11 -2.18467 0.00001 0.00068 0.00018 0.00086 -2.18380 D12 -3.09582 0.00000 0.00026 -0.00002 0.00024 -3.09558 D13 0.03598 0.00000 0.00009 0.00005 0.00014 0.03612 D14 0.01188 0.00000 0.00033 -0.00013 0.00019 0.01207 D15 -3.13951 0.00000 0.00016 -0.00007 0.00009 -3.13942 D16 -0.00416 0.00000 -0.00043 -0.00002 -0.00044 -0.00461 D17 3.12742 0.00000 -0.00025 0.00003 -0.00022 3.12720 D18 -2.17488 0.00000 -0.00072 0.00003 -0.00069 -2.17558 D19 0.95671 0.00000 -0.00054 0.00007 -0.00047 0.95623 D20 2.16926 -0.00001 -0.00093 -0.00007 -0.00099 2.16827 D21 -0.98234 -0.00000 -0.00075 -0.00002 -0.00077 -0.98311 D22 2.82639 0.00000 -0.00085 0.00006 -0.00079 2.82560 D23 -0.33724 -0.00000 -0.00092 0.00001 -0.00091 -0.33815 D24 -1.22603 0.00000 -0.00061 -0.00001 -0.00063 -1.22666 D25 1.89352 -0.00000 -0.00069 -0.00006 -0.00075 1.89277 D26 0.78428 -0.00001 -0.00079 -0.00005 -0.00083 0.78345 D27 -2.37935 -0.00001 -0.00086 -0.00010 -0.00096 -2.38030 D28 0.01809 0.00000 0.00033 -0.00005 0.00028 0.01837 D29 -3.13498 0.00000 0.00034 -0.00002 0.00032 -3.13466 D30 -3.11285 -0.00000 0.00014 -0.00009 0.00005 -3.11280 D31 0.01726 0.00000 0.00015 -0.00007 0.00009 0.01735 D32 -0.01774 0.00000 0.00012 0.00002 0.00014 -0.01760 D33 3.12441 0.00000 0.00004 0.00004 0.00007 3.12448 D34 3.13510 -0.00000 0.00010 -0.00000 0.00010 3.13520 D35 -0.00594 -0.00000 0.00002 0.00001 0.00004 -0.00590 D36 0.00201 -0.00000 -0.00046 0.00007 -0.00038 0.00163 D37 -3.12949 -0.00000 -0.00028 0.00001 -0.00028 -3.12977 D38 -3.14013 -0.00000 -0.00038 0.00006 -0.00032 -3.14045 D39 0.01155 -0.00000 -0.00020 -0.00001 -0.00021 0.01134 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001567 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-5.668275D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0847 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0876 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2837 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.5002 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4081 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4912 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5817 -DE/DX = -0.0001 ! ! R10 R(4,16) 1.096 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3431 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0826 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4335 -DE/DX = 0.0 ! ! R14 R(6,11) 1.082 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3677 -DE/DX = 0.0 ! ! R16 R(7,10) 1.085 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3239 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2043 -DE/DX = 0.0 ! ! R19 R(13,15) 1.2116 -DE/DX = 0.0 ! ! A1 A(2,1,17) 104.2876 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.4788 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.2429 -DE/DX = 0.0 ! ! A4 A(17,1,18) 110.7034 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.9316 -DE/DX = 0.0 ! ! A6 A(18,1,19) 111.9043 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.1722 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.3384 -DE/DX = 0.0 ! ! A9 A(2,3,8) 117.1301 -DE/DX = 0.0 ! ! A10 A(4,3,8) 118.5003 -DE/DX = 0.0 ! ! A11 A(3,4,5) 116.5879 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.8875 -DE/DX = 0.0 ! ! A13 A(3,4,16) 109.2807 -DE/DX = 0.0 ! ! A14 A(5,4,13) 106.5433 -DE/DX = 0.0 ! ! A15 A(5,4,16) 109.325 -DE/DX = 0.0 ! ! A16 A(13,4,16) 103.38 -DE/DX = 0.0 ! ! A17 A(4,5,6) 121.0909 -DE/DX = 0.0 ! ! A18 A(4,5,12) 116.2653 -DE/DX = 0.0 ! ! A19 A(6,5,12) 122.6412 -DE/DX = 0.0 ! ! A20 A(5,6,7) 120.3349 -DE/DX = 0.0 ! ! A21 A(5,6,11) 120.8787 -DE/DX = 0.0 ! ! A22 A(7,6,11) 118.7832 -DE/DX = 0.0 ! ! A23 A(6,7,8) 122.2248 -DE/DX = 0.0 ! ! A24 A(6,7,10) 119.9868 -DE/DX = 0.0 ! ! A25 A(8,7,10) 117.7883 -DE/DX = 0.0 ! ! A26 A(3,8,7) 121.2501 -DE/DX = 0.0 ! ! A27 A(3,8,9) 117.8722 -DE/DX = 0.0 ! ! A28 A(7,8,9) 120.8753 -DE/DX = 0.0 ! ! A29 A(4,13,14) 114.7262 -DE/DX = 0.0 ! ! A30 A(4,13,15) 116.4146 -DE/DX = 0.0 ! ! A31 A(14,13,15) 128.8446 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -159.7808 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -40.7989 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 82.0481 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.4738 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 178.4067 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 177.2851 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) -60.5874 -DE/DX = 0.0 ! ! D8 D(2,3,4,16) 52.7346 -DE/DX = 0.0 ! ! D9 D(8,3,4,5) -0.6216 -DE/DX = 0.0 ! ! D10 D(8,3,4,13) 121.5059 -DE/DX = 0.0 ! ! D11 D(8,3,4,16) -125.1721 -DE/DX = 0.0 ! ! D12 D(2,3,8,7) -177.3771 -DE/DX = 0.0 ! ! D13 D(2,3,8,9) 2.0617 -DE/DX = 0.0 ! ! D14 D(4,3,8,7) 0.6807 -DE/DX = 0.0 ! ! D15 D(4,3,8,9) -179.8805 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) -0.2386 -DE/DX = 0.0 ! ! D17 D(3,4,5,12) 179.1882 -DE/DX = 0.0 ! ! D18 D(13,4,5,6) -124.6116 -DE/DX = 0.0 ! ! D19 D(13,4,5,12) 54.8152 -DE/DX = 0.0 ! ! D20 D(16,4,5,6) 124.2894 -DE/DX = 0.0 ! ! D21 D(16,4,5,12) -56.2838 -DE/DX = 0.0 ! ! D22 D(3,4,13,14) 161.9403 -DE/DX = 0.0 ! ! D23 D(3,4,13,15) -19.3224 -DE/DX = 0.0 ! ! D24 D(5,4,13,14) -70.2464 -DE/DX = 0.0 ! ! D25 D(5,4,13,15) 108.4909 -DE/DX = 0.0 ! ! D26 D(16,4,13,14) 44.9361 -DE/DX = 0.0 ! ! D27 D(16,4,13,15) -136.3266 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 1.0365 -DE/DX = 0.0 ! ! D29 D(4,5,6,11) -179.6213 -DE/DX = 0.0 ! ! D30 D(12,5,6,7) -178.353 -DE/DX = 0.0 ! ! D31 D(12,5,6,11) 0.9891 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -1.0163 -DE/DX = 0.0 ! ! D33 D(5,6,7,10) 179.0155 -DE/DX = 0.0 ! ! D34 D(11,6,7,8) 179.6279 -DE/DX = 0.0 ! ! D35 D(11,6,7,10) -0.3403 -DE/DX = 0.0 ! ! D36 D(6,7,8,3) 0.1152 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) -179.3068 -DE/DX = 0.0 ! ! D38 D(10,7,8,3) -179.916 -DE/DX = 0.0 ! ! D39 D(10,7,8,9) 0.662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200082 0.008451 0.070562 2 8 0 -0.009857 -0.000029 1.519582 3 6 0 1.126744 -0.015724 2.116109 4 6 0 2.451777 -0.017707 1.412533 5 6 0 3.666301 0.026047 2.276593 6 6 0 3.564032 0.069775 3.615036 7 6 0 2.275833 0.052881 4.243643 8 6 0 1.113541 0.013168 3.523848 9 9 0 -0.062423 0.012149 4.131908 10 1 0 2.200214 0.072285 5.325799 11 1 0 4.447489 0.107574 4.238504 12 1 0 4.619776 0.010666 1.763983 13 7 0 2.599651 -1.295526 0.492144 14 8 0 3.455552 -1.212700 -0.351022 15 8 0 1.863864 -2.225868 0.739280 16 1 0 2.484001 0.813733 0.699227 17 1 0 -1.208678 0.383997 -0.064834 18 1 0 0.523951 0.669059 -0.405041 19 1 0 -0.114520 -1.014051 -0.290050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.461478 0.000000 3 C 2.438301 1.283726 0.000000 4 C 2.972192 2.464024 1.500244 0.000000 5 C 4.451494 3.753383 2.544965 1.491168 0.000000 6 C 5.170649 4.143487 2.862598 2.468964 1.343056 7 C 4.852498 3.556359 2.418990 2.837450 2.409026 8 C 3.694701 2.297668 1.408098 2.499896 2.841196 9 F 4.063680 2.612883 2.340586 3.703659 4.164825 10 H 5.777803 4.401923 3.385586 3.922376 3.383668 11 H 6.243515 5.222265 3.942982 3.461889 2.113290 12 H 5.108690 4.636092 3.510834 2.196484 1.082645 13 N 3.117145 3.089252 2.538624 1.581709 2.463444 14 O 3.877190 4.120533 3.597615 2.354931 2.912605 15 O 3.114360 3.012319 2.706241 2.382202 3.268522 16 H 2.871933 2.748549 2.130187 1.095964 2.122820 17 H 1.084727 2.023616 3.220323 3.967733 5.419947 18 H 1.089415 2.106372 2.681135 2.737104 4.180788 19 H 1.087599 2.077009 2.885653 3.236877 4.686584 6 7 8 9 10 6 C 0.000000 7 C 1.433489 0.000000 8 C 2.452841 1.367700 0.000000 9 F 3.663558 2.341279 1.323869 0.000000 10 H 2.187857 1.084968 2.105084 2.559007 0.000000 11 H 1.081959 2.172350 3.410990 4.512181 2.496738 12 H 2.131779 3.412413 3.923113 5.246909 4.306345 13 N 3.542109 3.999601 3.621110 4.695161 5.039314 14 O 4.169667 4.909621 4.690670 5.828642 5.954272 15 O 4.053459 4.200355 3.651040 4.497692 5.141090 16 H 3.197168 3.631132 3.239992 4.348576 4.694193 17 H 6.034810 5.551074 4.290554 4.366327 6.385658 18 H 5.075653 5.005900 4.026659 4.621609 6.000710 19 H 5.473219 5.235122 4.136319 4.539770 6.170566 11 12 13 14 15 11 H 0.000000 12 H 2.482403 0.000000 13 N 4.406632 2.721143 0.000000 14 O 4.877582 2.706527 1.204307 0.000000 15 O 4.936055 3.694206 1.211609 2.179160 0.000000 16 H 4.108580 2.517967 2.122553 2.480598 3.102475 17 H 7.112478 6.120034 4.199332 4.938258 4.110779 18 H 6.105074 4.681232 2.995507 3.483995 3.389017 19 H 6.525164 5.261431 2.838623 3.576115 2.538114 16 17 18 19 16 H 0.000000 17 H 3.795304 0.000000 18 H 2.254359 1.788576 0.000000 19 H 3.327428 1.789537 1.803809 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138710 2.400439 -0.610449 2 8 0 0.158390 1.837259 -0.241295 3 6 0 0.441519 0.585352 -0.218471 4 6 0 -0.521282 -0.506760 -0.580464 5 6 0 0.009125 -1.900144 -0.553420 6 6 0 1.287236 -2.149459 -0.224671 7 6 0 2.166387 -1.074345 0.130452 8 6 0 1.758766 0.231200 0.131067 9 9 0 2.597262 1.204563 0.450626 10 1 0 3.193460 -1.283701 0.410536 11 1 0 1.670109 -3.161331 -0.212047 12 1 0 -0.693631 -2.685209 -0.802272 13 7 0 -1.782222 -0.486240 0.374216 14 8 0 -2.740138 -1.084765 -0.043540 15 8 0 -1.652401 0.100894 1.426079 16 1 0 -0.947935 -0.300213 -1.568615 17 1 0 -0.919080 3.430287 -0.870851 18 1 0 -1.556368 1.867975 -1.464187 19 1 0 -1.791408 2.349991 0.258063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953658 0.9121252 0.6120040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.88014 -19.40853 -19.35405 -19.35209 -14.74611 Alpha occ. eigenvalues -- -10.50419 -10.47028 -10.45557 -10.41724 -10.41692 Alpha occ. eigenvalues -- -10.40189 -10.38691 -1.43224 -1.42712 -1.32537 Alpha occ. eigenvalues -- -1.26580 -1.08777 -1.00624 -0.98749 -0.93126 Alpha occ. eigenvalues -- -0.87405 -0.82983 -0.81154 -0.76571 -0.74857 Alpha occ. eigenvalues -- -0.74058 -0.73199 -0.72244 -0.69903 -0.69181 Alpha occ. eigenvalues -- -0.68018 -0.65853 -0.65125 -0.64282 -0.60947 Alpha occ. eigenvalues -- -0.59334 -0.57853 -0.56948 -0.55205 -0.53848 Alpha occ. eigenvalues -- -0.50751 -0.49429 -0.49227 -0.44664 Alpha virt. eigenvalues -- -0.32368 -0.25627 -0.20588 -0.14966 -0.14679 Alpha virt. eigenvalues -- -0.13529 -0.11958 -0.10766 -0.09515 -0.09296 Alpha virt. eigenvalues -- -0.08156 -0.07868 -0.06631 -0.06371 -0.05665 Alpha virt. eigenvalues -- -0.05296 -0.04403 -0.03462 -0.02999 -0.02774 Alpha virt. eigenvalues -- -0.01697 -0.00809 -0.00617 -0.00328 0.00094 Alpha virt. eigenvalues -- 0.01314 0.01592 0.01908 0.02021 0.02816 Alpha virt. eigenvalues -- 0.03729 0.04167 0.04774 0.05589 0.06193 Alpha virt. eigenvalues -- 0.06948 0.07278 0.07615 0.08096 0.08301 Alpha virt. eigenvalues -- 0.09162 0.09982 0.10555 0.11170 0.11602 Alpha virt. eigenvalues -- 0.12133 0.12869 0.13278 0.13933 0.14625 Alpha virt. eigenvalues -- 0.14780 0.15213 0.16547 0.17538 0.17581 Alpha virt. eigenvalues -- 0.18836 0.19811 0.20646 0.21096 0.21310 Alpha virt. eigenvalues -- 0.22211 0.23079 0.23598 0.24747 0.26301 Alpha virt. eigenvalues -- 0.27201 0.28089 0.29060 0.29502 0.30522 Alpha virt. eigenvalues -- 0.31303 0.32161 0.33362 0.34304 0.34715 Alpha virt. eigenvalues -- 0.35032 0.36790 0.37501 0.38706 0.39583 Alpha virt. eigenvalues -- 0.39969 0.40467 0.42561 0.43346 0.43802 Alpha virt. eigenvalues -- 0.44831 0.46600 0.48109 0.48660 0.49370 Alpha virt. eigenvalues -- 0.49629 0.49970 0.50707 0.52648 0.52992 Alpha virt. eigenvalues -- 0.54327 0.56308 0.57389 0.57802 0.58178 Alpha virt. eigenvalues -- 0.58422 0.61997 0.62219 0.63899 0.64395 Alpha virt. eigenvalues -- 0.67391 0.67721 0.69703 0.70390 0.70898 Alpha virt. eigenvalues -- 0.74368 0.75502 0.80290 0.81140 0.82609 Alpha virt. eigenvalues -- 0.83142 0.85009 0.85552 0.87191 0.87993 Alpha virt. eigenvalues -- 0.90122 0.92001 0.92782 0.95051 0.95869 Alpha virt. eigenvalues -- 0.97406 0.97970 0.99411 1.00137 1.00275 Alpha virt. eigenvalues -- 1.00619 1.01348 1.05091 1.05745 1.08059 Alpha virt. eigenvalues -- 1.08746 1.09903 1.10898 1.12038 1.12794 Alpha virt. eigenvalues -- 1.15052 1.15706 1.18803 1.20288 1.21006 Alpha virt. eigenvalues -- 1.22103 1.24460 1.26534 1.27588 1.28336 Alpha virt. eigenvalues -- 1.29458 1.30721 1.32148 1.34515 1.36940 Alpha virt. eigenvalues -- 1.39778 1.40776 1.42397 1.43828 1.45088 Alpha virt. eigenvalues -- 1.46145 1.48998 1.50824 1.51728 1.55039 Alpha virt. eigenvalues -- 1.56222 1.56684 1.57604 1.62364 1.66157 Alpha virt. eigenvalues -- 1.68393 1.69020 1.71404 1.73905 1.75235 Alpha virt. eigenvalues -- 1.78001 1.84512 1.85276 1.86700 1.92182 Alpha virt. eigenvalues -- 1.92684 1.95587 1.98409 2.01439 2.02201 Alpha virt. eigenvalues -- 2.03831 2.06094 2.07477 2.09540 2.12003 Alpha virt. eigenvalues -- 2.15840 2.16965 2.20636 2.21629 2.22462 Alpha virt. eigenvalues -- 2.27939 2.32453 2.33530 2.40526 2.41672 Alpha virt. eigenvalues -- 2.43289 2.46185 2.47827 2.49135 2.51066 Alpha virt. eigenvalues -- 2.53678 2.55345 2.57818 2.59080 2.62623 Alpha virt. eigenvalues -- 2.65569 2.69900 2.70602 2.73313 2.75798 Alpha virt. eigenvalues -- 2.76014 2.80401 2.83875 2.86520 2.90715 Alpha virt. eigenvalues -- 2.93428 2.97030 2.98949 2.99558 3.02609 Alpha virt. eigenvalues -- 3.04720 3.06305 3.07394 3.10463 3.10734 Alpha virt. eigenvalues -- 3.13688 3.18733 3.19364 3.19970 3.23412 Alpha virt. eigenvalues -- 3.25626 3.26836 3.28011 3.30366 3.32390 Alpha virt. eigenvalues -- 3.35899 3.37109 3.38730 3.39153 3.41049 Alpha virt. eigenvalues -- 3.44458 3.46523 3.47424 3.51154 3.53447 Alpha virt. eigenvalues -- 3.55202 3.56043 3.60036 3.60231 3.65249 Alpha virt. eigenvalues -- 3.65831 3.68796 3.73599 3.76963 3.80144 Alpha virt. eigenvalues -- 3.84126 3.90264 3.90747 4.00481 4.07324 Alpha virt. eigenvalues -- 4.14110 4.22575 4.22754 4.30204 4.40945 Alpha virt. eigenvalues -- 4.43860 4.55442 4.65930 4.66930 4.77272 Alpha virt. eigenvalues -- 4.80663 4.84366 4.88271 4.89003 4.93882 Alpha virt. eigenvalues -- 4.95277 5.13801 5.23741 5.26578 5.76608 Alpha virt. eigenvalues -- 5.79149 6.16776 6.17282 6.33195 6.55670 Alpha virt. eigenvalues -- 6.59812 6.63294 6.63817 6.65176 6.75279 Alpha virt. eigenvalues -- 6.77636 6.80777 6.84120 6.85320 6.86752 Alpha virt. eigenvalues -- 6.99687 7.09824 7.10805 7.18556 7.35225 Alpha virt. eigenvalues -- 8.90929 8.97735 9.10537 9.38092 9.57464 Alpha virt. eigenvalues -- 23.50033 23.69056 23.75007 23.81576 23.83806 Alpha virt. eigenvalues -- 23.90779 24.05706 35.36320 49.75270 49.82960 Alpha virt. eigenvalues -- 49.83642 66.68442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950882 0.130034 -0.086415 -0.262116 -0.011799 -0.007699 2 O 0.130034 8.148763 0.343160 0.218653 -0.025965 -0.000783 3 C -0.086415 0.343160 10.647699 -1.541502 1.366723 -1.304787 4 C -0.262116 0.218653 -1.541502 9.970924 -2.430429 0.516094 5 C -0.011799 -0.025965 1.366723 -2.430429 8.541485 -0.794640 6 C -0.007699 -0.000783 -1.304787 0.516094 -0.794640 6.321050 7 C 0.050902 -0.005922 0.074385 -1.502815 1.039049 -0.150291 8 C 0.154359 -0.443457 -3.891856 0.552885 -1.796604 1.050592 9 F 0.005068 0.018348 -0.142337 -0.074645 0.009749 -0.020514 10 H -0.000024 0.000217 -0.026741 0.020471 0.007246 -0.020021 11 H 0.000173 0.000160 -0.001106 0.016012 -0.035210 0.420271 12 H 0.000218 -0.000112 0.008230 -0.017266 0.386800 -0.034446 13 N 0.020977 -0.013561 0.092229 -0.056419 0.008105 0.041313 14 O -0.005704 -0.000813 0.037198 0.031281 -0.113403 0.051844 15 O 0.013087 0.004356 0.197797 -0.185396 0.078313 -0.036351 16 H -0.001672 -0.005137 -0.129749 0.485128 -0.023232 0.034063 17 H 0.413924 -0.039668 -0.005893 -0.000567 0.000584 0.000107 18 H 0.381309 -0.021839 0.004541 -0.002629 0.038374 0.000667 19 H 0.405801 -0.025220 0.006360 -0.036845 -0.007139 0.000409 7 8 9 10 11 12 1 C 0.050902 0.154359 0.005068 -0.000024 0.000173 0.000218 2 O -0.005922 -0.443457 0.018348 0.000217 0.000160 -0.000112 3 C 0.074385 -3.891856 -0.142337 -0.026741 -0.001106 0.008230 4 C -1.502815 0.552885 -0.074645 0.020471 0.016012 -0.017266 5 C 1.039049 -1.796604 0.009749 0.007246 -0.035210 0.386800 6 C -0.150291 1.050592 -0.020514 -0.020021 0.420271 -0.034446 7 C 6.914024 -0.888442 -0.198510 0.430108 -0.054367 0.021847 8 C -0.888442 11.266801 0.453834 -0.059975 0.007802 -0.010408 9 F -0.198510 0.453834 9.243658 -0.003504 -0.000251 0.000067 10 H 0.430108 -0.059975 -0.003504 0.475989 -0.003766 -0.000185 11 H -0.054367 0.007802 -0.000251 -0.003766 0.500524 -0.004784 12 H 0.021847 -0.010408 0.000067 -0.000185 -0.004784 0.470729 13 N -0.006930 -0.126050 0.001852 -0.000177 -0.000831 -0.001455 14 O -0.002967 0.030097 0.000020 -0.000019 0.000072 0.004918 15 O 0.044112 -0.097450 -0.000474 -0.000019 0.000142 -0.001634 16 H -0.006574 -0.014767 0.000122 -0.000002 -0.000225 -0.002114 17 H 0.000179 0.004855 -0.000015 -0.000000 0.000000 -0.000002 18 H 0.003528 -0.043706 0.000179 -0.000002 -0.000001 0.000067 19 H 0.001451 0.024505 0.000090 -0.000002 0.000000 0.000004 13 14 15 16 17 18 1 C 0.020977 -0.005704 0.013087 -0.001672 0.413924 0.381309 2 O -0.013561 -0.000813 0.004356 -0.005137 -0.039668 -0.021839 3 C 0.092229 0.037198 0.197797 -0.129749 -0.005893 0.004541 4 C -0.056419 0.031281 -0.185396 0.485128 -0.000567 -0.002629 5 C 0.008105 -0.113403 0.078313 -0.023232 0.000584 0.038374 6 C 0.041313 0.051844 -0.036351 0.034063 0.000107 0.000667 7 C -0.006930 -0.002967 0.044112 -0.006574 0.000179 0.003528 8 C -0.126050 0.030097 -0.097450 -0.014767 0.004855 -0.043706 9 F 0.001852 0.000020 -0.000474 0.000122 -0.000015 0.000179 10 H -0.000177 -0.000019 -0.000019 -0.000002 -0.000000 -0.000002 11 H -0.000831 0.000072 0.000142 -0.000225 0.000000 -0.000001 12 H -0.001455 0.004918 -0.001634 -0.002114 -0.000002 0.000067 13 N 6.027690 0.425143 0.319510 -0.011695 -0.002285 -0.001017 14 O 0.425143 7.717082 -0.054177 -0.020916 -0.000033 -0.000043 15 O 0.319510 -0.054177 7.889431 0.006174 0.001673 -0.001636 16 H -0.011695 -0.020916 0.006174 0.468411 0.000187 0.006089 17 H -0.002285 -0.000033 0.001673 0.000187 0.462917 -0.018517 18 H -0.001017 -0.000043 -0.001636 0.006089 -0.018517 0.503753 19 H 0.015676 -0.000369 -0.004029 -0.000939 -0.016883 -0.023874 19 1 C 0.405801 2 O -0.025220 3 C 0.006360 4 C -0.036845 5 C -0.007139 6 C 0.000409 7 C 0.001451 8 C 0.024505 9 F 0.000090 10 H -0.000002 11 H 0.000000 12 H 0.000004 13 N 0.015676 14 O -0.000369 15 O -0.004029 16 H -0.000939 17 H -0.016883 18 H -0.023874 19 H 0.447979 Mulliken charges: 1 1 C -0.151306 2 O -0.281213 3 C 0.352063 4 C 0.299182 5 C -0.238006 6 C -0.066877 7 C 0.237233 8 C -0.173013 9 F -0.292736 10 H 0.180406 11 H 0.155387 12 H 0.179527 13 N 0.267927 14 O -0.099211 15 O -0.173429 16 H 0.216847 17 H 0.199438 18 H 0.174759 19 H 0.213023 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.435914 2 O -0.281213 3 C 0.352063 4 C 0.516029 5 C -0.058478 6 C 0.088510 7 C 0.417639 8 C -0.173013 9 F -0.292736 13 N 0.267927 14 O -0.099211 15 O -0.173429 Electronic spatial extent (au): = 1806.0116 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7469 Y= -0.9492 Z= -3.3587 Tot= 3.9031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0402 YY= -43.7705 ZZ= -64.0974 XY= -13.6627 XZ= 4.7034 YZ= -2.3555 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4042 YY= 10.8655 ZZ= -9.4614 XY= -13.6627 XZ= 4.7034 YZ= -2.3555 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.5126 YYY= 13.0452 ZZZ= -0.1681 XYY= -4.9860 XXY= -4.0694 XXZ= 0.5526 XZZ= -2.2018 YZZ= 7.7524 YYZ= -9.4945 XYZ= 0.7791 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1045.1306 YYYY= -664.4926 ZZZZ= -192.7921 XXXY= -54.8316 XXXZ= 19.3066 YYYX= -46.4125 YYYZ= -11.0593 ZZZX= 14.3465 ZZZY= -3.0983 XXYY= -282.4748 XXZZ= -216.2000 YYZZ= -171.0658 XXYZ= -10.2827 YYXZ= 10.1710 ZZXY= 9.0556 N-N= 7.304311016220D+02 E-N=-2.971294322893D+03 KE= 6.487079831393D+02 B after Tr= -0.147968 0.052907 0.123270 Rot= 0.999915 -0.000022 -0.010829 0.007243 Ang= -1.49 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 F,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,4,A10,3,D9,0 N,4,B12,5,A11,6,D10,0 O,13,B13,4,A12,5,D11,0 O,13,B14,4,A13,5,D12,0 H,4,B15,5,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.46147771 B2=1.28372637 B3=1.50024437 B4=1.49116832 B5=1.34305638 B6=1.43348878 B7=1.40809792 B8=1.32386926 B9=1.08496841 B10=1.08195947 B11=1.08264464 B12=1.58170902 B13=1.2043068 B14=1.21160897 B15=1.09596445 B16=1.08472685 B17=1.0894146 B18=1.08759939 A1=125.17216689 A2=124.33843695 A3=116.58786594 A4=121.09088961 A5=120.33492731 A6=118.50029588 A7=117.87222479 A8=117.7883307 A9=118.78319283 A10=116.26530944 A11=106.54328719 A12=114.72618559 A13=116.41464414 A14=109.32503234 A15=104.28756491 A16=110.47875608 A17=108.2429202 D1=0.4737739 D2=177.28507827 D3=-0.23855329 D4=1.03651596 D5=-0.62159932 D6=-179.88046626 D7=-179.91596989 D8=179.62788975 D9=179.18822244 D10=-124.61158595 D11=-70.24640869 D12=108.49094064 D13=124.28940617 D14=-159.78076421 D15=-40.79886506 D16=82.04808254 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H7F1N1O3(1+)\BESSELMA N\17-Dec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7 H7O3NF(+1) arenium B conformer 2\\1,1\C,-0.2000819154,0.0084507492,0.0 705619423\O,-0.0098574424,-0.0000288842,1.5195822451\C,1.126744209,-0. 0157236851,2.1161086468\C,2.4517765613,-0.0177073908,1.4125331331\C,3. 6663007832,0.0260474713,2.2765929517\C,3.5640323356,0.0697751001,3.615 0358877\C,2.2758328843,0.05288074,4.2436429471\C,1.1135409377,0.013168 138,3.5238482122\F,-0.0624234419,0.0121492525,4.1319078854\H,2.2002136 628,0.072285397,5.3257989634\H,4.4474886439,0.1075735921,4.2385040336\ H,4.6197756737,0.0106662723,1.763983481\N,2.5996509361,-1.2955257431,0 .4921436217\O,3.455552421,-1.2127002665,-0.351021517\O,1.863863639,-2. 2258682406,0.7392795985\H,2.4840007062,0.8137333899,0.6992268179\H,-1. 2086777494,0.3839967459,-0.064833699\H,0.5239506498,0.6690586038,-0.40 50411247\H,-0.1145201264,-1.0140512944,-0.2900502818\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-650.9925844\RMSD=9.909e-09\RMSF=2.357e-05\Dipol e=0.3749107,1.4390381,0.3829411\Quadrupole=2.5088043,-8.5731794,6.0643 752,0.749435,10.7058754,-1.7115395\PG=C01 [X(C7H7F1N1O3)]\\@ The archive entry for this job was punched. I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 2 hours 8 minutes 18.3 seconds. Elapsed time: 0 days 2 hours 8 minutes 45.0 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 09:26:00 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-1704971/198781/Gau-1502280.chk" ---------------------------------- C7H7O3NF(+1) arenium B conformer 2 ---------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.2000819154,0.0084507492,0.0705619423 O,0,-0.0098574424,-0.0000288842,1.5195822451 C,0,1.126744209,-0.0157236851,2.1161086468 C,0,2.4517765613,-0.0177073908,1.4125331331 C,0,3.6663007832,0.0260474713,2.2765929517 C,0,3.5640323356,0.0697751001,3.6150358877 C,0,2.2758328843,0.05288074,4.2436429471 C,0,1.1135409377,0.013168138,3.5238482122 F,0,-0.0624234419,0.0121492525,4.1319078854 H,0,2.2002136628,0.072285397,5.3257989634 H,0,4.4474886439,0.1075735921,4.2385040336 H,0,4.6197756737,0.0106662723,1.763983481 N,0,2.5996509361,-1.2955257431,0.4921436217 O,0,3.455552421,-1.2127002665,-0.351021517 O,0,1.863863639,-2.2258682406,0.7392795985 H,0,2.4840007062,0.8137333899,0.6992268179 H,0,-1.2086777494,0.3839967459,-0.064833699 H,0,0.5239506498,0.6690586038,-0.4050411247 H,0,-0.1145201264,-1.0140512944,-0.2900502818 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0847 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0876 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2837 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5002 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4081 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4912 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.5817 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.096 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3431 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0826 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4335 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.082 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3677 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.085 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3239 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.2043 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.2116 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 104.2876 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.4788 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 108.2429 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 110.7034 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 110.9316 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 111.9043 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.1722 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.3384 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 117.1301 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 118.5003 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 116.5879 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 110.8875 calculate D2E/DX2 analytically ! ! A13 A(3,4,16) 109.2807 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 106.5433 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 109.325 calculate D2E/DX2 analytically ! ! A16 A(13,4,16) 103.38 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 121.0909 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 116.2653 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 122.6412 calculate D2E/DX2 analytically ! ! A20 A(5,6,7) 120.3349 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 120.8787 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 118.7832 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 122.2248 calculate D2E/DX2 analytically ! ! A24 A(6,7,10) 119.9868 calculate D2E/DX2 analytically ! ! A25 A(8,7,10) 117.7883 calculate D2E/DX2 analytically ! ! A26 A(3,8,7) 121.2501 calculate D2E/DX2 analytically ! ! A27 A(3,8,9) 117.8722 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 120.8753 calculate D2E/DX2 analytically ! ! A29 A(4,13,14) 114.7262 calculate D2E/DX2 analytically ! ! A30 A(4,13,15) 116.4146 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 128.8446 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -159.7808 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -40.7989 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 82.0481 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.4738 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 178.4067 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 177.2851 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,13) -60.5874 calculate D2E/DX2 analytically ! ! D8 D(2,3,4,16) 52.7346 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,5) -0.6216 calculate D2E/DX2 analytically ! ! D10 D(8,3,4,13) 121.5059 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,16) -125.1721 calculate D2E/DX2 analytically ! ! D12 D(2,3,8,7) -177.3771 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,9) 2.0617 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,7) 0.6807 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,9) -179.8805 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,6) -0.2386 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,12) 179.1882 calculate D2E/DX2 analytically ! ! D18 D(13,4,5,6) -124.6116 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,12) 54.8152 calculate D2E/DX2 analytically ! ! D20 D(16,4,5,6) 124.2894 calculate D2E/DX2 analytically ! ! D21 D(16,4,5,12) -56.2838 calculate D2E/DX2 analytically ! ! D22 D(3,4,13,14) 161.9403 calculate D2E/DX2 analytically ! ! D23 D(3,4,13,15) -19.3224 calculate D2E/DX2 analytically ! ! D24 D(5,4,13,14) -70.2464 calculate D2E/DX2 analytically ! ! D25 D(5,4,13,15) 108.4909 calculate D2E/DX2 analytically ! ! D26 D(16,4,13,14) 44.9361 calculate D2E/DX2 analytically ! ! D27 D(16,4,13,15) -136.3266 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) 1.0365 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,11) -179.6213 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,7) -178.353 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,11) 0.9891 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -1.0163 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,10) 179.0155 calculate D2E/DX2 analytically ! ! D34 D(11,6,7,8) 179.6279 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,10) -0.3403 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,3) 0.1152 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,9) -179.3068 calculate D2E/DX2 analytically ! ! D38 D(10,7,8,3) -179.916 calculate D2E/DX2 analytically ! ! D39 D(10,7,8,9) 0.662 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 -0.200082 0.008451 0.070562 2 8 0 -0.009857 -0.000029 1.519582 3 6 0 1.126744 -0.015724 2.116109 4 6 0 2.451777 -0.017707 1.412533 5 6 0 3.666301 0.026047 2.276593 6 6 0 3.564032 0.069775 3.615036 7 6 0 2.275833 0.052881 4.243643 8 6 0 1.113541 0.013168 3.523848 9 9 0 -0.062423 0.012149 4.131908 10 1 0 2.200214 0.072285 5.325799 11 1 0 4.447489 0.107574 4.238504 12 1 0 4.619776 0.010666 1.763983 13 7 0 2.599651 -1.295526 0.492144 14 8 0 3.455552 -1.212700 -0.351022 15 8 0 1.863864 -2.225868 0.739280 16 1 0 2.484001 0.813733 0.699227 17 1 0 -1.208678 0.383997 -0.064834 18 1 0 0.523951 0.669059 -0.405041 19 1 0 -0.114520 -1.014051 -0.290050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.461478 0.000000 3 C 2.438301 1.283726 0.000000 4 C 2.972192 2.464024 1.500244 0.000000 5 C 4.451494 3.753383 2.544965 1.491168 0.000000 6 C 5.170649 4.143487 2.862598 2.468964 1.343056 7 C 4.852498 3.556359 2.418990 2.837450 2.409026 8 C 3.694701 2.297668 1.408098 2.499896 2.841196 9 F 4.063680 2.612883 2.340586 3.703659 4.164825 10 H 5.777803 4.401923 3.385586 3.922376 3.383668 11 H 6.243515 5.222265 3.942982 3.461889 2.113290 12 H 5.108690 4.636092 3.510834 2.196484 1.082645 13 N 3.117145 3.089252 2.538624 1.581709 2.463444 14 O 3.877190 4.120533 3.597615 2.354931 2.912605 15 O 3.114360 3.012319 2.706241 2.382202 3.268522 16 H 2.871933 2.748549 2.130187 1.095964 2.122820 17 H 1.084727 2.023616 3.220323 3.967733 5.419947 18 H 1.089415 2.106372 2.681135 2.737104 4.180788 19 H 1.087599 2.077009 2.885653 3.236877 4.686584 6 7 8 9 10 6 C 0.000000 7 C 1.433489 0.000000 8 C 2.452841 1.367700 0.000000 9 F 3.663558 2.341279 1.323869 0.000000 10 H 2.187857 1.084968 2.105084 2.559007 0.000000 11 H 1.081959 2.172350 3.410990 4.512181 2.496738 12 H 2.131779 3.412413 3.923113 5.246909 4.306345 13 N 3.542109 3.999601 3.621110 4.695161 5.039314 14 O 4.169667 4.909621 4.690670 5.828642 5.954272 15 O 4.053459 4.200355 3.651040 4.497692 5.141090 16 H 3.197168 3.631132 3.239992 4.348576 4.694193 17 H 6.034810 5.551074 4.290554 4.366327 6.385658 18 H 5.075653 5.005900 4.026659 4.621609 6.000710 19 H 5.473219 5.235122 4.136319 4.539770 6.170566 11 12 13 14 15 11 H 0.000000 12 H 2.482403 0.000000 13 N 4.406632 2.721143 0.000000 14 O 4.877582 2.706527 1.204307 0.000000 15 O 4.936055 3.694206 1.211609 2.179160 0.000000 16 H 4.108580 2.517967 2.122553 2.480598 3.102475 17 H 7.112478 6.120034 4.199332 4.938258 4.110779 18 H 6.105074 4.681232 2.995507 3.483995 3.389017 19 H 6.525164 5.261431 2.838623 3.576115 2.538114 16 17 18 19 16 H 0.000000 17 H 3.795304 0.000000 18 H 2.254359 1.788576 0.000000 19 H 3.327428 1.789537 1.803809 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138710 2.400439 -0.610449 2 8 0 0.158390 1.837259 -0.241295 3 6 0 0.441519 0.585352 -0.218471 4 6 0 -0.521282 -0.506760 -0.580464 5 6 0 0.009125 -1.900144 -0.553420 6 6 0 1.287236 -2.149459 -0.224671 7 6 0 2.166387 -1.074345 0.130452 8 6 0 1.758766 0.231200 0.131067 9 9 0 2.597262 1.204563 0.450626 10 1 0 3.193460 -1.283701 0.410536 11 1 0 1.670109 -3.161331 -0.212047 12 1 0 -0.693631 -2.685209 -0.802272 13 7 0 -1.782222 -0.486240 0.374216 14 8 0 -2.740138 -1.084765 -0.043540 15 8 0 -1.652401 0.100894 1.426079 16 1 0 -0.947935 -0.300213 -1.568615 17 1 0 -0.919080 3.430287 -0.870851 18 1 0 -1.556368 1.867975 -1.464187 19 1 0 -1.791408 2.349991 0.258063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953658 0.9121252 0.6120040 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 730.4311016220 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.25D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198781/Gau-1502280.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -650.992584442 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 366 NBasis= 366 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 366 NOA= 44 NOB= 44 NVA= 322 NVB= 322 **** Warning!!: The largest alpha MO coefficient is 0.15379128D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.36D-14 1.67D-09 XBig12= 2.32D+02 1.22D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.36D-14 1.67D-09 XBig12= 8.29D+01 2.43D+00. 57 vectors produced by pass 2 Test12= 2.36D-14 1.67D-09 XBig12= 8.73D-01 1.20D-01. 57 vectors produced by pass 3 Test12= 2.36D-14 1.67D-09 XBig12= 4.16D-03 7.94D-03. 57 vectors produced by pass 4 Test12= 2.36D-14 1.67D-09 XBig12= 1.40D-05 3.35D-04. 53 vectors produced by pass 5 Test12= 2.36D-14 1.67D-09 XBig12= 2.75D-08 1.95D-05. 24 vectors produced by pass 6 Test12= 2.36D-14 1.67D-09 XBig12= 4.51D-11 8.05D-07. 3 vectors produced by pass 7 Test12= 2.36D-14 1.67D-09 XBig12= 6.10D-14 3.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 365 with 60 vectors. Isotropic polarizability for W= 0.000000 103.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.88014 -19.40853 -19.35405 -19.35209 -14.74611 Alpha occ. eigenvalues -- -10.50419 -10.47028 -10.45557 -10.41724 -10.41692 Alpha occ. eigenvalues -- -10.40189 -10.38691 -1.43224 -1.42712 -1.32537 Alpha occ. eigenvalues -- -1.26580 -1.08777 -1.00624 -0.98749 -0.93126 Alpha occ. eigenvalues -- -0.87405 -0.82983 -0.81154 -0.76571 -0.74857 Alpha occ. eigenvalues -- -0.74058 -0.73199 -0.72244 -0.69903 -0.69181 Alpha occ. eigenvalues -- -0.68018 -0.65853 -0.65125 -0.64282 -0.60947 Alpha occ. eigenvalues -- -0.59334 -0.57853 -0.56948 -0.55205 -0.53848 Alpha occ. eigenvalues -- -0.50751 -0.49429 -0.49227 -0.44664 Alpha virt. eigenvalues -- -0.32369 -0.25627 -0.20588 -0.14966 -0.14679 Alpha virt. eigenvalues -- -0.13529 -0.11958 -0.10766 -0.09515 -0.09296 Alpha virt. eigenvalues -- -0.08156 -0.07868 -0.06631 -0.06371 -0.05665 Alpha virt. eigenvalues -- -0.05296 -0.04403 -0.03462 -0.02999 -0.02774 Alpha virt. eigenvalues -- -0.01697 -0.00809 -0.00617 -0.00328 0.00094 Alpha virt. eigenvalues -- 0.01314 0.01592 0.01908 0.02021 0.02816 Alpha virt. eigenvalues -- 0.03729 0.04167 0.04774 0.05589 0.06193 Alpha virt. eigenvalues -- 0.06948 0.07278 0.07615 0.08096 0.08301 Alpha virt. eigenvalues -- 0.09162 0.09982 0.10555 0.11170 0.11602 Alpha virt. eigenvalues -- 0.12133 0.12869 0.13278 0.13933 0.14625 Alpha virt. eigenvalues -- 0.14780 0.15213 0.16547 0.17538 0.17581 Alpha virt. eigenvalues -- 0.18836 0.19811 0.20646 0.21096 0.21310 Alpha virt. eigenvalues -- 0.22211 0.23079 0.23598 0.24747 0.26301 Alpha virt. eigenvalues -- 0.27201 0.28089 0.29060 0.29502 0.30522 Alpha virt. eigenvalues -- 0.31303 0.32161 0.33362 0.34303 0.34715 Alpha virt. eigenvalues -- 0.35032 0.36790 0.37501 0.38706 0.39583 Alpha virt. eigenvalues -- 0.39969 0.40467 0.42561 0.43346 0.43802 Alpha virt. eigenvalues -- 0.44831 0.46600 0.48109 0.48660 0.49370 Alpha virt. eigenvalues -- 0.49629 0.49970 0.50707 0.52648 0.52992 Alpha virt. eigenvalues -- 0.54327 0.56308 0.57389 0.57802 0.58178 Alpha virt. eigenvalues -- 0.58422 0.61997 0.62219 0.63899 0.64395 Alpha virt. eigenvalues -- 0.67391 0.67721 0.69703 0.70390 0.70898 Alpha virt. eigenvalues -- 0.74368 0.75502 0.80290 0.81140 0.82609 Alpha virt. eigenvalues -- 0.83142 0.85009 0.85552 0.87191 0.87993 Alpha virt. eigenvalues -- 0.90122 0.92001 0.92782 0.95051 0.95869 Alpha virt. eigenvalues -- 0.97406 0.97970 0.99411 1.00137 1.00275 Alpha virt. eigenvalues -- 1.00619 1.01348 1.05091 1.05745 1.08059 Alpha virt. eigenvalues -- 1.08746 1.09903 1.10898 1.12038 1.12794 Alpha virt. eigenvalues -- 1.15052 1.15706 1.18803 1.20288 1.21006 Alpha virt. eigenvalues -- 1.22103 1.24460 1.26534 1.27588 1.28336 Alpha virt. eigenvalues -- 1.29458 1.30721 1.32148 1.34515 1.36940 Alpha virt. eigenvalues -- 1.39778 1.40776 1.42397 1.43828 1.45088 Alpha virt. eigenvalues -- 1.46145 1.48998 1.50824 1.51728 1.55039 Alpha virt. eigenvalues -- 1.56222 1.56684 1.57604 1.62364 1.66157 Alpha virt. eigenvalues -- 1.68393 1.69020 1.71404 1.73905 1.75235 Alpha virt. eigenvalues -- 1.78001 1.84512 1.85276 1.86700 1.92182 Alpha virt. eigenvalues -- 1.92684 1.95587 1.98409 2.01439 2.02201 Alpha virt. eigenvalues -- 2.03831 2.06094 2.07477 2.09540 2.12003 Alpha virt. eigenvalues -- 2.15840 2.16965 2.20636 2.21629 2.22462 Alpha virt. eigenvalues -- 2.27939 2.32453 2.33530 2.40526 2.41672 Alpha virt. eigenvalues -- 2.43289 2.46185 2.47827 2.49135 2.51066 Alpha virt. eigenvalues -- 2.53678 2.55345 2.57818 2.59080 2.62623 Alpha virt. eigenvalues -- 2.65569 2.69900 2.70602 2.73313 2.75798 Alpha virt. eigenvalues -- 2.76014 2.80401 2.83875 2.86520 2.90715 Alpha virt. eigenvalues -- 2.93428 2.97030 2.98949 2.99558 3.02609 Alpha virt. eigenvalues -- 3.04720 3.06305 3.07394 3.10463 3.10734 Alpha virt. eigenvalues -- 3.13688 3.18733 3.19364 3.19970 3.23412 Alpha virt. eigenvalues -- 3.25626 3.26836 3.28011 3.30366 3.32390 Alpha virt. eigenvalues -- 3.35899 3.37109 3.38730 3.39153 3.41049 Alpha virt. eigenvalues -- 3.44458 3.46523 3.47424 3.51154 3.53447 Alpha virt. eigenvalues -- 3.55202 3.56043 3.60036 3.60231 3.65249 Alpha virt. eigenvalues -- 3.65831 3.68796 3.73599 3.76963 3.80144 Alpha virt. eigenvalues -- 3.84126 3.90264 3.90747 4.00481 4.07324 Alpha virt. eigenvalues -- 4.14110 4.22575 4.22754 4.30204 4.40945 Alpha virt. eigenvalues -- 4.43860 4.55442 4.65930 4.66930 4.77272 Alpha virt. eigenvalues -- 4.80663 4.84366 4.88271 4.89003 4.93882 Alpha virt. eigenvalues -- 4.95277 5.13801 5.23741 5.26578 5.76608 Alpha virt. eigenvalues -- 5.79149 6.16776 6.17282 6.33195 6.55670 Alpha virt. eigenvalues -- 6.59812 6.63294 6.63817 6.65176 6.75279 Alpha virt. eigenvalues -- 6.77636 6.80777 6.84120 6.85320 6.86752 Alpha virt. eigenvalues -- 6.99687 7.09824 7.10805 7.18556 7.35225 Alpha virt. eigenvalues -- 8.90929 8.97735 9.10537 9.38092 9.57464 Alpha virt. eigenvalues -- 23.50033 23.69056 23.75007 23.81576 23.83806 Alpha virt. eigenvalues -- 23.90779 24.05706 35.36320 49.75270 49.82960 Alpha virt. eigenvalues -- 49.83642 66.68442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950882 0.130034 -0.086415 -0.262116 -0.011799 -0.007699 2 O 0.130034 8.148763 0.343160 0.218653 -0.025965 -0.000783 3 C -0.086415 0.343160 10.647701 -1.541503 1.366724 -1.304788 4 C -0.262116 0.218653 -1.541503 9.970926 -2.430431 0.516095 5 C -0.011799 -0.025965 1.366724 -2.430431 8.541486 -0.794641 6 C -0.007699 -0.000783 -1.304788 0.516095 -0.794641 6.321050 7 C 0.050902 -0.005922 0.074386 -1.502816 1.039050 -0.150291 8 C 0.154359 -0.443457 -3.891857 0.552886 -1.796605 1.050592 9 F 0.005068 0.018348 -0.142337 -0.074645 0.009749 -0.020514 10 H -0.000024 0.000217 -0.026741 0.020471 0.007246 -0.020021 11 H 0.000173 0.000160 -0.001106 0.016012 -0.035210 0.420271 12 H 0.000218 -0.000112 0.008230 -0.017266 0.386800 -0.034446 13 N 0.020977 -0.013561 0.092229 -0.056419 0.008105 0.041313 14 O -0.005704 -0.000813 0.037198 0.031281 -0.113403 0.051844 15 O 0.013087 0.004356 0.197797 -0.185396 0.078313 -0.036351 16 H -0.001672 -0.005137 -0.129749 0.485128 -0.023232 0.034063 17 H 0.413924 -0.039668 -0.005893 -0.000567 0.000584 0.000107 18 H 0.381309 -0.021839 0.004541 -0.002629 0.038374 0.000667 19 H 0.405801 -0.025220 0.006360 -0.036845 -0.007139 0.000409 7 8 9 10 11 12 1 C 0.050902 0.154359 0.005068 -0.000024 0.000173 0.000218 2 O -0.005922 -0.443457 0.018348 0.000217 0.000160 -0.000112 3 C 0.074386 -3.891857 -0.142337 -0.026741 -0.001106 0.008230 4 C -1.502816 0.552886 -0.074645 0.020471 0.016012 -0.017266 5 C 1.039050 -1.796605 0.009749 0.007246 -0.035210 0.386800 6 C -0.150291 1.050592 -0.020514 -0.020021 0.420271 -0.034446 7 C 6.914025 -0.888443 -0.198510 0.430108 -0.054367 0.021847 8 C -0.888443 11.266802 0.453834 -0.059975 0.007802 -0.010408 9 F -0.198510 0.453834 9.243658 -0.003504 -0.000251 0.000067 10 H 0.430108 -0.059975 -0.003504 0.475989 -0.003766 -0.000185 11 H -0.054367 0.007802 -0.000251 -0.003766 0.500524 -0.004784 12 H 0.021847 -0.010408 0.000067 -0.000185 -0.004784 0.470729 13 N -0.006930 -0.126050 0.001852 -0.000177 -0.000831 -0.001455 14 O -0.002967 0.030097 0.000020 -0.000019 0.000072 0.004918 15 O 0.044112 -0.097450 -0.000474 -0.000019 0.000142 -0.001634 16 H -0.006574 -0.014767 0.000122 -0.000002 -0.000225 -0.002114 17 H 0.000179 0.004855 -0.000015 -0.000000 0.000000 -0.000002 18 H 0.003528 -0.043706 0.000179 -0.000002 -0.000001 0.000067 19 H 0.001451 0.024505 0.000090 -0.000002 0.000000 0.000004 13 14 15 16 17 18 1 C 0.020977 -0.005704 0.013087 -0.001672 0.413924 0.381309 2 O -0.013561 -0.000813 0.004356 -0.005137 -0.039668 -0.021839 3 C 0.092229 0.037198 0.197797 -0.129749 -0.005893 0.004541 4 C -0.056419 0.031281 -0.185396 0.485128 -0.000567 -0.002629 5 C 0.008105 -0.113403 0.078313 -0.023232 0.000584 0.038374 6 C 0.041313 0.051844 -0.036351 0.034063 0.000107 0.000667 7 C -0.006930 -0.002967 0.044112 -0.006574 0.000179 0.003528 8 C -0.126050 0.030097 -0.097450 -0.014767 0.004855 -0.043706 9 F 0.001852 0.000020 -0.000474 0.000122 -0.000015 0.000179 10 H -0.000177 -0.000019 -0.000019 -0.000002 -0.000000 -0.000002 11 H -0.000831 0.000072 0.000142 -0.000225 0.000000 -0.000001 12 H -0.001455 0.004918 -0.001634 -0.002114 -0.000002 0.000067 13 N 6.027690 0.425143 0.319510 -0.011695 -0.002285 -0.001017 14 O 0.425143 7.717082 -0.054177 -0.020916 -0.000033 -0.000043 15 O 0.319510 -0.054177 7.889431 0.006174 0.001673 -0.001636 16 H -0.011695 -0.020916 0.006174 0.468411 0.000187 0.006089 17 H -0.002285 -0.000033 0.001673 0.000187 0.462917 -0.018517 18 H -0.001017 -0.000043 -0.001636 0.006089 -0.018517 0.503753 19 H 0.015676 -0.000369 -0.004029 -0.000939 -0.016883 -0.023874 19 1 C 0.405801 2 O -0.025220 3 C 0.006360 4 C -0.036845 5 C -0.007139 6 C 0.000409 7 C 0.001451 8 C 0.024505 9 F 0.000090 10 H -0.000002 11 H 0.000000 12 H 0.000004 13 N 0.015676 14 O -0.000369 15 O -0.004029 16 H -0.000939 17 H -0.016883 18 H -0.023874 19 H 0.447979 Mulliken charges: 1 1 C -0.151306 2 O -0.281214 3 C 0.352062 4 C 0.299181 5 C -0.238006 6 C -0.066877 7 C 0.237233 8 C -0.173013 9 F -0.292736 10 H 0.180406 11 H 0.155387 12 H 0.179527 13 N 0.267927 14 O -0.099211 15 O -0.173429 16 H 0.216847 17 H 0.199438 18 H 0.174759 19 H 0.213023 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.435914 2 O -0.281214 3 C 0.352062 4 C 0.516029 5 C -0.058478 6 C 0.088510 7 C 0.417639 8 C -0.173013 9 F -0.292736 13 N 0.267927 14 O -0.099211 15 O -0.173429 APT charges: 1 1 C 0.429604 2 O -0.823199 3 C 0.859468 4 C -0.210876 5 C 0.006522 6 C -0.113758 7 C 0.378498 8 C 0.134142 9 F -0.441509 10 H 0.136486 11 H 0.109329 12 H 0.114852 13 N 1.270031 14 O -0.583109 15 O -0.544879 16 H 0.133756 17 H 0.082080 18 H 0.007542 19 H 0.055020 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.574246 2 O -0.823199 3 C 0.859468 4 C -0.077120 5 C 0.121374 6 C -0.004429 7 C 0.514984 8 C 0.134142 9 F -0.441509 13 N 1.270031 14 O -0.583109 15 O -0.544879 Electronic spatial extent (au): = 1806.0116 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7469 Y= -0.9493 Z= -3.3587 Tot= 3.9031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0402 YY= -43.7705 ZZ= -64.0974 XY= -13.6627 XZ= 4.7034 YZ= -2.3555 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4042 YY= 10.8655 ZZ= -9.4614 XY= -13.6627 XZ= 4.7034 YZ= -2.3555 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.5126 YYY= 13.0452 ZZZ= -0.1681 XYY= -4.9860 XXY= -4.0694 XXZ= 0.5526 XZZ= -2.2018 YZZ= 7.7524 YYZ= -9.4945 XYZ= 0.7791 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1045.1305 YYYY= -664.4925 ZZZZ= -192.7921 XXXY= -54.8316 XXXZ= 19.3066 YYYX= -46.4125 YYYZ= -11.0593 ZZZX= 14.3465 ZZZY= -3.0983 XXYY= -282.4748 XXZZ= -216.2000 YYZZ= -171.0657 XXYZ= -10.2827 YYXZ= 10.1710 ZZXY= 9.0556 N-N= 7.304311016220D+02 E-N=-2.971294326793D+03 KE= 6.487079837769D+02 Exact polarizability: 120.940 -9.417 121.777 5.699 3.629 67.443 Approx polarizability: 200.436 -6.966 216.833 20.577 18.556 119.334 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 --- -4.4838 -2.4568 -0.0008 -0.0005 0.0002 2.6526 Low frequencies --- 52.1101 59.7938 114.8656 Diagonal vibrational polarizability: 30.6078634 29.1219064 45.8160078 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 -- 52.1091 59.7930 114.8653 Red. masses -- 11.0092 4.9883 1.5857 Frc consts -- 0.0176 0.0105 0.0123 IR Inten -- 1.0045 4.9025 0.6955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.12 0.03 0.01 -0.02 -0.24 -0.04 0.00 0.09 2 8 -0.05 -0.02 -0.03 -0.01 0.02 -0.10 -0.01 -0.01 -0.07 3 6 0.01 -0.01 -0.02 -0.02 0.02 -0.06 -0.00 -0.01 -0.05 4 6 0.03 -0.04 0.01 -0.02 0.04 -0.08 0.00 -0.02 -0.05 5 6 0.03 -0.04 0.13 -0.02 0.04 -0.17 0.01 -0.02 -0.03 6 6 0.02 -0.00 0.17 -0.04 0.02 -0.09 -0.00 -0.01 0.01 7 6 0.02 0.03 0.07 -0.07 -0.00 0.05 -0.02 -0.00 0.04 8 6 0.02 0.03 -0.04 -0.06 -0.00 0.07 -0.02 -0.00 0.00 9 9 0.02 0.06 -0.13 -0.09 -0.02 0.20 -0.04 -0.00 0.06 10 1 0.02 0.06 0.09 -0.10 -0.03 0.13 -0.04 -0.00 0.11 11 1 0.03 -0.00 0.26 -0.04 0.02 -0.13 0.00 -0.01 0.03 12 1 0.04 -0.06 0.16 -0.01 0.05 -0.25 0.02 -0.02 -0.05 13 7 0.01 0.03 -0.04 0.07 -0.01 0.08 0.04 0.01 -0.02 14 8 -0.17 0.48 -0.27 0.01 0.04 0.15 0.00 0.03 0.02 15 8 0.19 -0.41 0.18 0.22 -0.09 0.11 0.09 0.03 -0.03 16 1 0.08 -0.10 -0.03 -0.14 0.09 -0.02 -0.00 -0.03 -0.05 17 1 -0.22 -0.06 0.16 -0.03 0.06 0.04 0.00 -0.13 -0.39 18 1 -0.04 -0.06 -0.04 0.26 0.14 -0.46 -0.40 -0.28 0.44 19 1 -0.11 -0.29 0.02 -0.18 -0.27 -0.40 0.24 0.41 0.32 4 5 6 A A A Frequencies -- 138.4015 170.4610 205.0459 Red. masses -- 4.3200 2.9165 3.4796 Frc consts -- 0.0488 0.0499 0.0862 IR Inten -- 6.4395 3.8503 1.4044 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.12 -0.12 -0.10 0.12 -0.05 -0.11 -0.15 2 8 0.05 0.06 -0.04 -0.07 -0.05 0.07 -0.11 0.00 0.25 3 6 0.00 0.05 -0.08 -0.00 -0.03 -0.03 -0.00 0.03 0.08 4 6 -0.01 0.07 -0.11 0.02 -0.04 -0.06 0.02 0.05 -0.03 5 6 -0.04 0.06 -0.09 0.02 -0.05 -0.02 -0.01 0.05 -0.12 6 6 -0.12 0.00 0.19 0.01 -0.03 0.04 -0.06 0.01 0.02 7 6 -0.12 -0.02 0.22 -0.00 -0.02 0.03 -0.05 -0.02 0.08 8 6 -0.02 0.01 -0.03 -0.00 -0.02 -0.03 0.01 0.01 0.03 9 9 0.03 0.00 -0.14 -0.03 -0.01 0.00 0.10 -0.03 -0.11 10 1 -0.17 -0.05 0.41 -0.02 -0.01 0.10 -0.07 -0.04 0.10 11 1 -0.18 -0.02 0.32 0.01 -0.03 0.08 -0.08 -0.00 0.02 12 1 -0.03 0.08 -0.18 0.03 -0.05 -0.04 0.00 0.08 -0.26 13 7 0.03 -0.07 -0.03 0.06 0.06 -0.06 0.04 0.02 -0.01 14 8 0.07 -0.16 0.01 0.02 0.06 0.04 0.04 0.00 -0.00 15 8 0.05 -0.11 -0.01 0.11 0.18 -0.12 0.04 0.01 -0.01 16 1 -0.07 0.11 -0.07 0.04 -0.06 -0.08 0.02 0.12 -0.01 17 1 0.02 0.21 0.38 -0.23 0.04 0.58 0.01 -0.22 -0.56 18 1 0.04 0.34 -0.01 0.12 0.19 -0.18 0.01 -0.45 0.04 19 1 0.05 -0.09 0.12 -0.25 -0.54 -0.01 -0.15 0.28 -0.19 7 8 9 A A A Frequencies -- 217.1829 270.2572 334.7817 Red. masses -- 4.5586 4.5873 5.5070 Frc consts -- 0.1267 0.1974 0.3637 IR Inten -- 4.5022 2.9108 2.5629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.23 0.05 -0.07 0.08 -0.04 -0.15 0.28 -0.05 2 8 0.02 0.08 -0.20 -0.08 0.08 0.05 -0.19 0.04 -0.07 3 6 0.08 0.08 -0.01 -0.03 0.08 -0.01 -0.08 0.05 0.02 4 6 0.03 0.11 0.05 -0.00 0.05 -0.02 0.03 -0.10 0.05 5 6 -0.05 0.09 -0.02 -0.12 0.00 0.24 0.13 -0.09 -0.02 6 6 -0.06 0.03 -0.04 -0.10 -0.03 0.11 0.15 -0.04 -0.05 7 6 -0.04 -0.02 0.02 -0.03 0.01 -0.23 -0.03 0.03 0.08 8 6 0.06 0.02 0.02 -0.03 0.02 -0.07 -0.05 0.03 0.04 9 9 0.19 -0.10 0.07 0.03 -0.09 0.11 0.22 -0.19 0.01 10 1 -0.06 -0.07 0.06 0.03 0.04 -0.42 -0.02 0.15 0.15 11 1 -0.09 0.01 -0.07 -0.16 -0.05 0.30 0.26 0.00 -0.15 12 1 -0.09 0.14 -0.02 -0.25 0.02 0.53 0.19 -0.12 -0.11 13 7 -0.00 0.04 0.04 0.10 0.01 -0.09 -0.02 -0.05 0.01 14 8 0.07 -0.03 -0.04 0.13 -0.08 -0.05 -0.08 0.04 0.03 15 8 -0.11 0.01 0.06 0.14 -0.06 -0.05 0.00 0.01 -0.02 16 1 0.01 0.15 0.07 0.09 -0.07 -0.09 0.03 -0.15 0.03 17 1 -0.52 -0.16 0.07 -0.03 0.07 -0.08 0.06 0.27 0.06 18 1 -0.20 -0.28 0.08 -0.03 0.05 -0.04 -0.22 0.42 -0.10 19 1 -0.04 -0.45 0.15 -0.11 0.13 -0.07 -0.16 0.31 -0.05 10 11 12 A A A Frequencies -- 360.3988 370.8125 464.7943 Red. masses -- 8.3528 8.6774 3.3505 Frc consts -- 0.6392 0.7030 0.4265 IR Inten -- 4.5369 0.5863 7.8697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 -0.05 0.11 -0.02 -0.03 0.06 -0.00 2 8 0.01 0.00 -0.15 -0.13 -0.05 0.08 -0.08 -0.12 -0.08 3 6 -0.11 -0.01 0.31 0.05 -0.02 -0.27 0.01 -0.08 0.08 4 6 -0.01 -0.01 0.24 0.10 -0.01 0.04 0.04 -0.01 -0.08 5 6 -0.07 -0.05 0.04 0.04 -0.05 -0.02 0.00 -0.00 -0.18 6 6 -0.03 -0.07 -0.18 0.03 -0.11 -0.02 -0.09 -0.01 0.19 7 6 -0.12 -0.06 0.07 -0.03 -0.08 0.06 0.07 0.01 -0.15 8 6 -0.16 -0.06 0.31 0.01 -0.05 -0.27 0.04 -0.00 0.14 9 9 -0.12 0.04 -0.18 -0.15 -0.03 0.04 0.04 0.06 0.01 10 1 -0.06 -0.04 -0.16 -0.13 -0.07 0.44 0.19 -0.02 -0.59 11 1 0.07 -0.04 -0.49 0.03 -0.11 -0.01 -0.15 -0.02 0.39 12 1 -0.14 0.03 -0.01 0.00 0.00 -0.07 0.05 -0.00 -0.30 13 7 0.20 0.02 -0.04 0.14 0.11 0.19 0.02 -0.00 0.06 14 8 0.24 0.02 -0.16 0.32 0.08 -0.18 0.04 0.04 -0.02 15 8 0.11 0.05 -0.01 -0.21 0.06 0.24 -0.06 0.03 0.05 16 1 0.20 0.08 0.16 -0.20 -0.12 0.15 -0.08 0.21 0.03 17 1 -0.03 0.07 0.08 0.12 0.08 -0.00 0.12 0.04 0.08 18 1 -0.10 0.13 -0.02 -0.07 0.16 -0.05 -0.16 0.19 -0.02 19 1 0.04 -0.03 0.05 -0.12 0.21 -0.06 0.01 0.08 0.04 13 14 15 A A A Frequencies -- 476.1112 546.6156 570.9043 Red. masses -- 6.3442 6.6703 5.4171 Frc consts -- 0.8473 1.1742 1.0403 IR Inten -- 9.0784 18.2730 0.4888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.06 0.04 -0.01 0.18 -0.13 0.06 2 8 0.10 0.22 0.01 -0.12 -0.20 -0.03 0.04 -0.07 0.02 3 6 -0.08 0.13 0.05 -0.01 -0.13 -0.04 -0.14 -0.07 -0.10 4 6 0.08 0.10 -0.07 -0.08 0.18 -0.12 -0.16 -0.08 -0.07 5 6 0.24 0.10 -0.06 0.03 0.30 0.15 0.00 -0.03 0.00 6 6 0.15 -0.12 0.17 0.08 0.19 -0.07 0.03 0.22 0.04 7 6 0.08 -0.06 -0.09 0.25 -0.07 0.11 -0.09 0.25 -0.02 8 6 -0.21 -0.14 0.04 0.01 -0.17 0.11 -0.21 0.10 0.06 9 9 -0.19 -0.20 -0.08 -0.05 -0.11 -0.06 0.07 -0.16 -0.02 10 1 0.21 0.23 -0.35 0.24 -0.08 0.15 -0.03 0.43 -0.13 11 1 0.04 -0.16 0.30 -0.17 0.10 -0.19 0.20 0.28 0.06 12 1 0.22 0.14 -0.15 0.05 0.22 0.37 0.17 -0.18 0.02 13 7 -0.02 -0.01 0.04 -0.07 0.16 -0.07 0.05 0.01 0.05 14 8 -0.02 0.03 0.03 0.04 -0.06 0.02 0.10 0.02 -0.07 15 8 -0.04 0.02 0.02 0.03 -0.05 0.03 -0.02 0.04 0.05 16 1 0.00 0.05 -0.03 0.00 0.12 -0.16 -0.32 -0.16 -0.02 17 1 -0.29 -0.01 -0.09 0.19 0.01 0.08 0.10 -0.11 0.05 18 1 0.07 -0.20 0.05 -0.18 0.20 -0.05 0.16 -0.12 0.06 19 1 0.00 -0.13 0.02 -0.05 0.12 0.00 0.16 -0.13 0.05 16 17 18 A A A Frequencies -- 599.7602 697.3588 723.4120 Red. masses -- 7.1503 4.0882 2.3966 Frc consts -- 1.5154 1.1714 0.7389 IR Inten -- 6.0539 26.5267 25.2516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.03 -0.02 0.01 0.07 -0.04 0.02 2 8 0.01 0.07 0.07 -0.01 -0.03 -0.04 -0.05 -0.07 -0.05 3 6 0.09 0.05 -0.21 -0.04 -0.01 0.11 -0.03 -0.03 0.15 4 6 0.17 -0.03 -0.34 0.01 0.01 0.05 0.17 0.04 -0.06 5 6 -0.04 -0.16 0.11 0.03 -0.10 -0.02 0.04 0.04 -0.03 6 6 0.03 -0.13 -0.13 0.02 -0.06 0.08 0.03 -0.02 -0.08 7 6 -0.09 -0.03 -0.02 -0.05 0.04 -0.01 -0.11 0.05 -0.03 8 6 -0.08 0.02 0.39 -0.00 0.04 -0.12 -0.04 0.05 -0.08 9 9 0.06 0.10 -0.07 -0.01 -0.02 0.02 -0.01 -0.02 -0.00 10 1 -0.04 -0.03 -0.20 -0.01 0.13 -0.12 -0.20 0.09 0.31 11 1 0.13 -0.10 -0.10 0.22 0.02 -0.25 -0.06 -0.04 0.45 12 1 -0.17 -0.14 0.39 0.18 -0.05 -0.61 -0.21 0.07 0.58 13 7 -0.06 0.15 -0.01 -0.10 0.33 -0.17 0.02 -0.01 -0.00 14 8 0.02 -0.01 0.09 0.05 -0.08 0.08 -0.01 0.03 0.05 15 8 -0.10 -0.06 0.09 -0.00 -0.09 0.08 -0.05 -0.02 -0.00 16 1 0.05 -0.26 -0.33 0.42 -0.03 -0.15 0.24 0.24 -0.06 17 1 -0.09 0.02 0.01 0.05 -0.02 0.03 0.14 -0.04 0.04 18 1 0.00 -0.03 0.03 0.01 0.01 -0.00 -0.01 0.05 -0.00 19 1 0.01 -0.03 0.03 0.04 -0.01 0.01 0.05 0.02 0.00 19 20 21 A A A Frequencies -- 763.3848 814.2600 850.3323 Red. masses -- 2.8491 7.1049 7.7677 Frc consts -- 0.9782 2.7755 3.3092 IR Inten -- 5.7550 90.9368 56.4352 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 -0.11 0.06 -0.03 -0.15 0.08 -0.04 2 8 -0.07 -0.08 -0.01 0.08 0.02 0.02 0.11 0.04 0.03 3 6 0.07 0.00 -0.13 0.06 -0.01 0.05 0.14 -0.05 0.05 4 6 0.20 0.04 0.09 0.12 -0.08 -0.05 0.31 -0.12 -0.00 5 6 0.01 0.14 0.11 -0.13 -0.07 0.05 -0.13 -0.15 -0.05 6 6 -0.04 -0.02 0.05 -0.10 0.26 0.03 -0.07 0.30 -0.01 7 6 -0.13 0.02 -0.02 0.06 0.05 0.05 0.02 0.09 0.01 8 6 -0.05 0.04 0.03 0.05 -0.04 -0.03 0.04 -0.02 0.01 9 9 -0.02 -0.02 -0.01 -0.09 -0.10 -0.03 -0.12 -0.13 -0.05 10 1 -0.04 0.09 -0.30 0.09 -0.09 -0.14 -0.03 -0.10 0.06 11 1 0.09 0.02 -0.50 0.08 0.33 -0.38 0.11 0.38 0.19 12 1 0.04 0.33 -0.53 0.04 -0.12 -0.30 -0.05 -0.25 0.03 13 7 -0.02 -0.08 0.04 0.28 -0.09 -0.12 -0.25 0.04 0.14 14 8 -0.05 -0.00 -0.00 0.03 0.16 0.23 -0.05 -0.13 -0.17 15 8 0.03 0.01 -0.05 -0.24 -0.12 -0.10 0.18 0.10 0.09 16 1 0.20 -0.11 0.05 0.31 -0.08 -0.14 0.35 0.14 0.04 17 1 0.15 -0.04 0.07 -0.08 0.05 -0.05 -0.12 0.07 -0.05 18 1 -0.02 0.06 0.01 -0.04 -0.01 -0.02 -0.08 0.02 -0.03 19 1 0.05 0.02 0.01 -0.05 -0.00 -0.00 -0.11 0.05 -0.02 22 23 24 A A A Frequencies -- 873.7187 965.5935 983.1177 Red. masses -- 4.1646 8.8130 1.3998 Frc consts -- 1.8731 4.8413 0.7971 IR Inten -- 14.7005 62.6506 5.7465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.40 0.15 -0.11 0.01 0.00 0.00 2 8 -0.01 -0.02 0.04 0.40 -0.19 0.11 -0.00 0.01 -0.01 3 6 0.13 0.02 -0.22 0.05 -0.22 0.01 -0.03 -0.00 0.02 4 6 -0.01 -0.01 0.33 -0.10 0.02 -0.02 0.01 -0.04 -0.01 5 6 0.04 -0.01 -0.17 0.15 0.18 0.06 -0.01 0.02 0.07 6 6 0.00 0.04 -0.01 0.05 -0.10 0.00 -0.01 0.01 -0.01 7 6 -0.01 0.03 -0.07 -0.28 0.09 -0.09 0.05 -0.00 -0.14 8 6 -0.03 -0.01 0.15 -0.03 0.03 -0.01 -0.02 -0.01 0.05 9 9 -0.03 -0.03 -0.03 0.03 0.04 0.01 0.01 0.01 -0.01 10 1 -0.07 0.01 0.13 -0.30 0.24 0.02 -0.21 -0.12 0.73 11 1 -0.13 0.00 0.67 0.10 -0.08 0.06 -0.15 -0.03 0.23 12 1 -0.13 -0.03 0.36 0.14 0.23 -0.02 0.14 0.07 -0.48 13 7 0.02 0.09 -0.12 0.01 0.00 -0.00 0.00 -0.00 0.00 14 8 -0.02 -0.01 0.07 0.00 0.00 0.00 0.01 0.00 0.00 15 8 -0.02 -0.07 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.07 0.01 0.28 -0.05 -0.09 -0.06 0.06 -0.19 -0.06 17 1 0.04 -0.01 0.00 -0.04 0.07 -0.08 -0.02 0.01 -0.00 18 1 0.01 0.01 -0.01 -0.20 0.06 -0.13 0.03 -0.02 0.01 19 1 -0.03 0.03 -0.01 -0.18 0.06 0.02 0.00 -0.01 -0.00 25 26 27 A A A Frequencies -- 1014.7050 1032.7422 1065.8938 Red. masses -- 1.4667 2.0910 2.1002 Frc consts -- 0.8898 1.3140 1.4058 IR Inten -- 7.9857 29.0229 13.8234 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.03 0.02 -0.00 2 8 0.00 0.02 -0.00 -0.01 -0.04 0.00 0.05 -0.02 0.02 3 6 -0.04 -0.01 0.00 0.09 0.03 -0.01 -0.08 -0.04 -0.04 4 6 0.02 -0.08 0.01 -0.05 0.18 -0.01 0.07 -0.02 0.03 5 6 0.01 0.05 0.05 -0.07 -0.13 0.10 -0.10 -0.00 -0.03 6 6 0.01 0.04 -0.12 0.07 -0.05 -0.08 -0.04 -0.11 -0.03 7 6 -0.03 -0.04 0.09 0.00 0.05 0.02 0.17 0.10 0.06 8 6 0.00 -0.00 -0.03 0.03 0.01 0.01 -0.08 0.03 -0.02 9 9 0.01 0.01 0.01 -0.03 -0.03 -0.01 0.03 0.00 0.01 10 1 0.12 -0.07 -0.48 0.06 0.23 -0.04 0.28 0.63 0.12 11 1 -0.32 -0.07 0.62 0.15 -0.01 0.47 -0.26 -0.21 -0.07 12 1 0.11 0.07 -0.29 0.07 -0.08 -0.50 -0.42 0.29 -0.07 13 7 -0.00 0.01 -0.00 0.02 -0.04 0.01 -0.00 -0.00 0.00 14 8 0.01 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 15 8 -0.00 -0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.00 16 1 0.09 -0.31 -0.07 -0.14 0.53 0.11 0.14 0.00 -0.00 17 1 -0.05 0.02 -0.01 0.12 -0.03 0.04 -0.05 0.02 -0.03 18 1 0.03 -0.03 0.02 -0.10 0.08 -0.03 0.04 -0.05 0.01 19 1 0.01 -0.02 0.00 0.02 0.03 0.02 -0.02 -0.02 -0.00 28 29 30 A A A Frequencies -- 1148.6452 1156.8746 1178.0933 Red. masses -- 1.2919 1.3953 1.6667 Frc consts -- 1.0043 1.1003 1.3629 IR Inten -- 14.1972 63.7165 34.3899 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.12 -0.01 -0.01 0.03 -0.03 -0.08 0.03 2 8 -0.01 -0.00 0.05 -0.00 -0.01 -0.01 0.00 0.03 -0.02 3 6 0.02 0.03 0.01 0.02 0.03 -0.03 0.12 0.08 0.07 4 6 -0.03 0.00 0.00 -0.09 0.06 0.00 -0.03 -0.07 -0.03 5 6 0.00 0.00 -0.02 0.00 -0.02 -0.03 0.01 0.03 -0.01 6 6 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.03 -0.04 -0.01 7 6 0.00 0.02 -0.00 0.00 0.01 -0.00 -0.00 0.05 0.01 8 6 0.02 0.00 -0.00 0.02 -0.00 0.02 0.06 0.03 0.02 9 9 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.04 -0.04 -0.02 10 1 0.00 0.07 0.03 0.01 0.01 -0.02 0.05 0.31 0.04 11 1 -0.03 -0.02 -0.01 0.07 0.02 0.04 -0.23 -0.11 -0.07 12 1 -0.03 0.01 0.04 -0.05 0.00 0.04 0.04 -0.01 0.04 13 7 0.01 -0.01 -0.00 0.04 -0.06 0.01 0.00 0.02 -0.01 14 8 -0.01 -0.01 -0.01 -0.03 -0.01 -0.02 -0.00 -0.01 -0.00 15 8 0.00 0.01 0.02 -0.00 0.05 0.07 0.00 -0.00 0.01 16 1 0.15 -0.19 -0.12 0.78 -0.22 -0.45 -0.32 -0.39 0.03 17 1 -0.11 0.11 0.27 0.16 -0.06 -0.04 0.51 -0.18 0.12 18 1 -0.54 0.17 0.04 0.14 -0.02 -0.03 -0.08 0.25 -0.16 19 1 0.59 -0.24 0.28 -0.17 0.10 -0.08 -0.15 0.31 -0.03 31 32 33 A A A Frequencies -- 1201.2159 1203.5718 1298.0123 Red. masses -- 1.1156 1.8088 1.9828 Frc consts -- 0.9485 1.5438 1.9683 IR Inten -- 11.1567 72.3689 55.5905 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.05 -0.11 -0.01 -0.01 0.03 0.00 2 8 -0.01 -0.01 -0.01 0.06 0.04 0.02 -0.00 -0.05 -0.01 3 6 0.00 -0.00 0.03 -0.11 -0.00 -0.04 0.02 0.05 0.04 4 6 -0.01 0.01 -0.01 0.04 0.03 0.02 0.06 0.13 0.02 5 6 -0.03 0.00 -0.02 -0.02 -0.03 -0.01 -0.03 -0.04 -0.03 6 6 0.04 -0.01 0.01 0.02 0.05 0.01 -0.02 0.07 0.00 7 6 0.01 0.02 0.00 0.03 -0.06 0.00 -0.03 -0.08 -0.02 8 6 0.05 0.01 0.01 -0.10 -0.04 -0.03 -0.07 -0.16 -0.04 9 9 -0.02 -0.02 -0.01 0.05 0.05 0.02 0.05 0.07 0.02 10 1 -0.03 -0.17 -0.02 -0.01 -0.31 -0.04 0.08 0.61 0.08 11 1 0.50 0.16 0.17 0.22 0.12 0.08 0.11 0.13 0.06 12 1 -0.49 0.43 -0.09 -0.16 0.10 -0.04 0.16 -0.24 0.05 13 7 0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 14 8 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 15 8 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.01 -0.02 16 1 -0.23 -0.40 0.00 0.05 0.03 0.02 -0.20 -0.58 -0.01 17 1 -0.08 0.03 -0.03 0.53 -0.19 0.21 -0.01 0.02 -0.02 18 1 0.07 -0.07 0.03 -0.30 0.37 -0.20 0.12 -0.12 0.04 19 1 -0.00 -0.04 -0.01 -0.01 0.31 0.04 0.03 -0.08 0.02 34 35 36 A A A Frequencies -- 1314.4556 1344.4036 1419.9665 Red. masses -- 2.0019 5.3356 1.6899 Frc consts -- 2.0379 5.6819 2.0076 IR Inten -- 34.0840 109.0247 266.1740 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.02 0.02 -0.00 -0.08 0.04 -0.01 2 8 -0.03 0.07 -0.00 0.01 -0.04 0.00 -0.00 -0.06 -0.00 3 6 0.08 -0.04 -0.00 -0.02 0.11 -0.01 -0.03 0.16 -0.01 4 6 -0.07 -0.17 -0.02 0.06 -0.11 -0.03 -0.01 -0.07 -0.01 5 6 -0.05 0.09 0.01 0.04 -0.00 0.04 0.01 0.02 0.01 6 6 0.03 0.02 0.01 0.00 0.07 0.00 -0.03 -0.02 -0.01 7 6 -0.06 -0.06 -0.02 -0.02 -0.04 -0.01 0.01 0.02 0.01 8 6 0.01 -0.11 -0.00 -0.06 -0.10 -0.02 0.02 -0.04 0.00 9 9 0.01 0.03 0.01 0.03 0.04 0.01 -0.00 -0.00 -0.00 10 1 0.05 0.58 0.07 -0.00 0.08 0.01 -0.01 -0.07 -0.01 11 1 0.41 0.17 0.13 -0.05 0.05 -0.02 0.11 0.04 0.03 12 1 -0.12 0.17 -0.04 -0.24 0.31 -0.10 -0.00 0.04 0.01 13 7 -0.02 0.01 0.02 0.24 0.01 -0.22 -0.06 -0.00 0.03 14 8 0.04 0.02 0.01 -0.23 -0.13 -0.06 0.05 0.03 0.01 15 8 -0.00 -0.01 -0.02 -0.00 0.12 0.25 0.00 -0.02 -0.03 16 1 0.25 0.44 -0.05 -0.34 0.46 0.26 0.09 0.21 0.00 17 1 -0.08 0.01 0.02 0.20 -0.05 -0.05 0.49 -0.10 -0.04 18 1 -0.12 0.11 -0.01 0.12 -0.09 -0.00 0.46 -0.25 -0.07 19 1 -0.06 0.09 -0.05 0.09 -0.15 0.07 0.40 -0.29 0.31 37 38 39 A A A Frequencies -- 1435.1810 1460.6370 1473.6247 Red. masses -- 1.7120 3.7656 1.2458 Frc consts -- 2.0776 4.7333 1.5940 IR Inten -- 32.6631 142.9942 66.3034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.01 -0.06 0.01 0.03 0.03 -0.03 2 8 0.01 0.01 0.00 -0.01 0.07 0.00 0.02 0.00 -0.00 3 6 -0.05 -0.02 -0.01 -0.24 -0.08 -0.08 -0.07 0.03 -0.02 4 6 0.05 -0.01 0.01 0.05 0.07 0.02 0.01 -0.00 0.00 5 6 -0.07 0.12 -0.01 0.12 -0.06 0.03 0.04 -0.01 0.01 6 6 -0.11 -0.11 -0.04 -0.10 0.02 -0.03 -0.04 -0.00 -0.01 7 6 0.06 0.02 0.02 -0.09 0.08 -0.02 -0.01 0.03 -0.00 8 6 0.01 0.04 0.01 0.31 -0.13 0.08 0.07 -0.04 0.02 9 9 -0.01 -0.02 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 10 1 0.06 -0.03 0.01 -0.05 0.39 0.02 -0.01 0.05 -0.00 11 1 0.65 0.17 0.20 -0.08 0.04 -0.02 0.03 0.03 0.01 12 1 0.50 -0.42 0.11 -0.04 0.10 0.01 0.01 0.02 0.01 13 7 0.03 -0.00 -0.04 0.00 -0.01 -0.02 -0.01 -0.00 0.00 14 8 -0.03 -0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 15 8 -0.00 0.02 0.03 0.00 0.01 0.01 0.00 -0.00 -0.00 16 1 -0.03 -0.06 0.04 -0.02 0.04 0.05 -0.01 0.04 0.02 17 1 -0.00 -0.01 -0.01 -0.20 -0.03 -0.07 0.32 0.04 0.32 18 1 0.01 0.03 -0.03 0.29 0.27 -0.34 -0.39 -0.37 0.43 19 1 0.02 0.02 0.02 0.27 0.35 0.24 -0.37 -0.22 -0.32 40 41 42 A A A Frequencies -- 1498.0530 1531.4876 1604.7668 Red. masses -- 1.0602 2.3836 6.5268 Frc consts -- 1.4018 3.2939 9.9032 IR Inten -- 32.5603 246.4872 100.1881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.05 0.06 -0.03 0.02 -0.00 0.01 0.00 2 8 -0.00 -0.01 -0.01 0.05 -0.14 0.01 -0.09 0.16 -0.02 3 6 0.01 0.01 0.00 -0.01 0.23 0.01 0.21 -0.21 0.05 4 6 -0.00 -0.01 -0.00 -0.01 -0.05 -0.01 -0.03 0.03 -0.01 5 6 -0.01 0.00 0.00 0.06 -0.01 0.02 0.12 -0.02 0.03 6 6 0.00 -0.00 0.00 -0.08 -0.02 -0.03 -0.16 -0.09 -0.05 7 6 0.00 0.00 0.00 0.03 0.09 0.02 0.04 0.39 0.05 8 6 -0.02 0.00 -0.00 -0.03 -0.10 -0.02 -0.16 -0.34 -0.08 9 9 0.00 0.00 0.00 0.01 0.01 0.00 0.05 0.06 0.02 10 1 0.00 -0.03 -0.01 -0.02 -0.19 -0.02 -0.15 -0.59 -0.10 11 1 0.00 -0.00 -0.00 0.08 0.04 0.02 -0.01 -0.03 -0.01 12 1 0.00 -0.00 -0.00 -0.01 0.06 0.01 0.02 0.09 0.02 13 7 0.01 0.01 0.00 -0.04 -0.01 0.01 0.02 0.01 0.02 14 8 -0.01 -0.00 -0.00 0.03 0.01 0.01 -0.01 -0.01 -0.01 15 8 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 16 1 0.01 0.04 0.00 0.02 0.08 0.01 -0.03 -0.07 -0.02 17 1 -0.18 0.19 0.62 -0.63 0.07 -0.15 0.23 -0.03 0.00 18 1 0.27 -0.36 0.06 -0.25 0.37 -0.09 0.13 -0.10 0.01 19 1 0.08 0.57 0.07 -0.26 0.31 -0.20 0.12 -0.13 0.09 43 44 45 A A A Frequencies -- 1658.1926 1671.0855 3042.2889 Red. masses -- 10.2559 6.0883 1.0811 Frc consts -- 16.6148 10.0172 5.8953 IR Inten -- 343.2557 47.2364 16.9620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 2 8 0.01 -0.02 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.02 0.02 -0.11 0.08 -0.02 -0.00 -0.00 -0.00 4 6 -0.05 -0.02 -0.03 0.05 -0.04 0.01 -0.03 0.01 -0.07 5 6 0.21 -0.06 0.05 -0.33 0.13 -0.08 -0.00 0.00 -0.00 6 6 -0.22 0.03 -0.06 0.34 -0.06 0.09 0.00 0.00 0.00 7 6 0.05 -0.12 0.00 -0.08 0.19 -0.01 -0.00 -0.00 0.00 8 6 -0.03 0.11 -0.00 0.12 -0.20 0.02 0.00 -0.00 -0.00 9 9 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 10 1 0.12 0.21 0.06 -0.20 -0.30 -0.09 0.00 -0.00 0.00 11 1 0.21 0.22 0.08 -0.29 -0.34 -0.10 0.00 -0.00 -0.00 12 1 -0.03 0.21 0.01 0.16 -0.39 0.00 -0.01 -0.01 0.00 13 7 0.32 0.35 0.42 0.14 0.12 0.13 0.00 -0.00 -0.00 14 8 -0.24 -0.15 -0.11 -0.09 -0.06 -0.04 -0.00 0.00 0.00 15 8 -0.03 -0.14 -0.24 -0.01 -0.04 -0.07 -0.00 0.00 0.00 16 1 0.21 0.11 -0.10 0.09 -0.09 -0.03 0.41 -0.19 0.89 17 1 0.03 -0.02 -0.08 -0.03 -0.01 -0.04 -0.00 -0.01 0.00 18 1 0.02 0.02 -0.01 -0.04 0.05 -0.01 0.01 0.01 0.02 19 1 0.03 -0.09 0.02 -0.02 -0.01 -0.02 0.00 -0.00 -0.01 46 47 48 A A A Frequencies -- 3062.9398 3158.4560 3185.6821 Red. masses -- 1.0298 1.1085 1.0921 Frc consts -- 5.6925 6.5154 6.5302 IR Inten -- 4.0739 0.8639 10.6984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.02 0.01 -0.04 -0.09 -0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.08 0.02 -0.02 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.92 -0.20 0.25 11 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.18 -0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.02 13 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 -0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 17 1 -0.09 -0.38 0.09 0.04 0.16 -0.06 0.00 0.01 -0.00 18 1 0.27 0.36 0.57 0.24 0.33 0.50 0.00 0.00 0.00 19 1 0.33 0.03 -0.45 -0.44 -0.05 0.59 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 3190.4474 3199.4018 3212.0325 Red. masses -- 1.1080 1.0892 1.0987 Frc consts -- 6.6449 6.5689 6.6787 IR Inten -- 1.4550 11.6421 10.7385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.05 -0.05 -0.02 -0.04 -0.04 -0.01 6 6 -0.00 0.00 -0.00 -0.01 0.05 0.00 0.03 -0.07 0.00 7 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 8 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 9 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.01 0.00 -0.00 0.16 -0.03 0.04 -0.11 0.02 -0.03 11 1 0.00 -0.00 0.00 0.20 -0.53 0.01 -0.28 0.74 -0.01 12 1 0.00 0.00 0.00 0.52 0.58 0.18 0.38 0.42 0.14 13 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 17 1 0.19 0.85 -0.21 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 0.06 0.09 0.15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.22 0.01 -0.31 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 9 and mass 18.99840 Atom 10 has atomic number 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 7 and mass 14.00307 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 172.04100 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.229047 1978.611252 2948.904434 X 0.992039 -0.125458 0.010906 Y 0.125579 0.992021 -0.011186 Z -0.009415 0.012466 0.999878 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.04378 0.02937 Rotational constants (GHZ): 1.29537 0.91213 0.61200 Zero-point vibrational energy 361190.5 (Joules/Mol) 86.32659 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.97 86.03 165.27 199.13 245.26 (Kelvin) 295.02 312.48 388.84 481.68 518.53 533.52 668.74 685.02 786.46 821.40 862.92 1003.34 1040.83 1098.34 1171.54 1223.44 1257.09 1389.27 1414.49 1459.93 1485.89 1533.58 1652.64 1664.48 1695.01 1728.28 1731.67 1867.55 1891.21 1934.30 2043.02 2064.91 2101.53 2120.22 2155.36 2203.47 2308.90 2385.77 2404.32 4377.18 4406.89 4544.31 4583.49 4590.34 4603.23 4621.40 Zero-point correction= 0.137570 (Hartree/Particle) Thermal correction to Energy= 0.148510 Thermal correction to Enthalpy= 0.149454 Thermal correction to Gibbs Free Energy= 0.100169 Sum of electronic and zero-point Energies= -650.855014 Sum of electronic and thermal Energies= -650.844074 Sum of electronic and thermal Enthalpies= -650.843130 Sum of electronic and thermal Free Energies= -650.892415 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.192 39.669 103.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.335 Rotational 0.889 2.981 30.476 Vibrational 91.414 33.707 31.918 Vibration 1 0.596 1.977 4.736 Vibration 2 0.597 1.973 4.464 Vibration 3 0.608 1.937 3.185 Vibration 4 0.614 1.915 2.826 Vibration 5 0.626 1.879 2.430 Vibration 6 0.640 1.833 2.087 Vibration 7 0.646 1.815 1.982 Vibration 8 0.674 1.728 1.595 Vibration 9 0.716 1.606 1.237 Vibration 10 0.735 1.554 1.120 Vibration 11 0.743 1.532 1.076 Vibration 12 0.822 1.328 0.752 Vibration 13 0.833 1.303 0.721 Vibration 14 0.902 1.147 0.551 Vibration 15 0.927 1.094 0.503 Vibration 16 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.841958D-46 -46.074709 -106.090939 Total V=0 0.159634D+18 17.203124 39.611658 Vib (Bot) 0.930082D-60 -60.031479 -138.227588 Vib (Bot) 1 0.396628D+01 0.598384 1.377830 Vib (Bot) 2 0.345371D+01 0.538286 1.239449 Vib (Bot) 3 0.178118D+01 0.250707 0.577273 Vib (Bot) 4 0.146980D+01 0.167259 0.385127 Vib (Bot) 5 0.118206D+01 0.072640 0.167260 Vib (Bot) 6 0.970545D+00 -0.012984 -0.029898 Vib (Bot) 7 0.911839D+00 -0.040082 -0.092292 Vib (Bot) 8 0.715008D+00 -0.145689 -0.335462 Vib (Bot) 9 0.556464D+00 -0.254563 -0.586154 Vib (Bot) 10 0.508441D+00 -0.293759 -0.676405 Vib (Bot) 11 0.490700D+00 -0.309184 -0.711922 Vib (Bot) 12 0.364488D+00 -0.438317 -1.009263 Vib (Bot) 13 0.352445D+00 -0.452908 -1.042860 Vib (Bot) 14 0.288030D+00 -0.540563 -1.244691 Vib (Bot) 15 0.269340D+00 -0.569698 -1.311779 Vib (Bot) 16 0.249027D+00 -0.603754 -1.390195 Vib (V=0) 0.176342D+04 3.246355 7.475009 Vib (V=0) 1 0.449768D+01 0.652988 1.503561 Vib (V=0) 2 0.398971D+01 0.600942 1.383720 Vib (V=0) 3 0.235002D+01 0.371072 0.854425 Vib (V=0) 4 0.205252D+01 0.312287 0.719068 Vib (V=0) 5 0.178346D+01 0.251263 0.578555 Vib (V=0) 6 0.159177D+01 0.201880 0.464845 Vib (V=0) 7 0.153993D+01 0.187500 0.431735 Vib (V=0) 8 0.137249D+01 0.137509 0.316625 Vib (V=0) 9 0.124810D+01 0.096249 0.221621 Vib (V=0) 10 0.121310D+01 0.083897 0.193180 Vib (V=0) 11 0.120056D+01 0.079384 0.182790 Vib (V=0) 12 0.111875D+01 0.048733 0.112212 Vib (V=0) 13 0.111173D+01 0.046001 0.105920 Vib (V=0) 14 0.107703D+01 0.032227 0.074205 Vib (V=0) 15 0.106793D+01 0.028543 0.065722 Vib (V=0) 16 0.105858D+01 0.024725 0.056931 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.886955D+08 7.947902 18.300720 Rotational 0.102063D+07 6.008867 13.835929 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013192 -0.000015582 -0.000028375 2 8 -0.000046332 0.000009433 0.000001461 3 6 0.000025032 0.000002872 0.000036995 4 6 0.000011767 -0.000070743 -0.000064944 5 6 0.000006738 0.000000435 0.000007565 6 6 0.000006361 -0.000004290 -0.000011532 7 6 -0.000012173 0.000005074 -0.000005125 8 6 0.000001529 -0.000001844 -0.000005638 9 9 -0.000003230 -0.000004078 0.000000129 10 1 0.000002126 0.000003550 -0.000000369 11 1 -0.000000811 0.000003876 0.000000440 12 1 0.000004028 -0.000000149 0.000002149 13 7 -0.000014129 0.000084302 0.000074210 14 8 0.000024850 -0.000009283 -0.000030498 15 8 -0.000008519 -0.000027338 0.000003736 16 1 0.000009900 0.000013626 0.000016910 17 1 -0.000001317 -0.000003904 -0.000001862 18 1 -0.000006379 0.000006341 0.000005827 19 1 -0.000012632 0.000007702 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084302 RMS 0.000023562 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065983 RMS 0.000013142 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 --- 0.00175 0.00230 0.00535 0.01092 0.01315 Eigenvalues --- 0.01607 0.01818 0.02341 0.02780 0.03096 Eigenvalues --- 0.03326 0.03843 0.04833 0.05550 0.07753 Eigenvalues --- 0.08099 0.08393 0.10850 0.11263 0.11655 Eigenvalues --- 0.12181 0.12454 0.15325 0.16388 0.17263 Eigenvalues --- 0.18260 0.18361 0.19034 0.20217 0.20673 Eigenvalues --- 0.22302 0.25354 0.28502 0.30636 0.32745 Eigenvalues --- 0.33097 0.34194 0.34674 0.34807 0.35663 Eigenvalues --- 0.35791 0.35870 0.36172 0.36333 0.41264 Eigenvalues --- 0.43069 0.51098 0.54816 0.61694 0.63143 Eigenvalues --- 0.80606 Angle between quadratic step and forces= 73.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055000 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76179 0.00002 0.00000 0.00013 0.00013 2.76192 R2 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R3 2.05870 -0.00000 0.00000 -0.00001 -0.00001 2.05869 R4 2.05526 -0.00001 0.00000 -0.00003 -0.00003 2.05524 R5 2.42589 0.00006 0.00000 0.00007 0.00007 2.42596 R6 2.83505 0.00003 0.00000 0.00020 0.00020 2.83525 R7 2.66092 -0.00001 0.00000 -0.00003 -0.00003 2.66089 R8 2.81790 0.00001 0.00000 0.00014 0.00014 2.81804 R9 2.98900 -0.00007 0.00000 -0.00105 -0.00105 2.98795 R10 2.07107 -0.00000 0.00000 0.00004 0.00004 2.07111 R11 2.53801 -0.00001 0.00000 -0.00004 -0.00004 2.53797 R12 2.04590 0.00000 0.00000 0.00001 0.00001 2.04591 R13 2.70890 0.00001 0.00000 0.00002 0.00002 2.70892 R14 2.04461 -0.00000 0.00000 0.00000 0.00000 2.04461 R15 2.58458 -0.00000 0.00000 -0.00001 -0.00001 2.58457 R16 2.05029 -0.00000 0.00000 0.00000 0.00000 2.05029 R17 2.50175 0.00000 0.00000 -0.00000 -0.00000 2.50175 R18 2.27581 0.00004 0.00000 0.00013 0.00013 2.27594 R19 2.28961 0.00003 0.00000 0.00013 0.00013 2.28974 A1 1.82016 -0.00000 0.00000 -0.00006 -0.00006 1.82010 A2 1.92822 -0.00001 0.00000 -0.00012 -0.00012 1.92810 A3 1.88920 0.00001 0.00000 0.00010 0.00010 1.88930 A4 1.93214 -0.00000 0.00000 -0.00002 -0.00002 1.93212 A5 1.93612 -0.00001 0.00000 -0.00008 -0.00008 1.93604 A6 1.95310 0.00001 0.00000 0.00017 0.00017 1.95327 A7 2.18467 0.00002 0.00000 -0.00005 -0.00005 2.18461 A8 2.17012 0.00002 0.00000 0.00002 0.00002 2.17013 A9 2.04431 -0.00001 0.00000 -0.00002 -0.00002 2.04428 A10 2.06822 -0.00001 0.00000 0.00000 0.00000 2.06822 A11 2.03484 0.00000 0.00000 -0.00006 -0.00006 2.03479 A12 1.93535 0.00000 0.00000 0.00011 0.00011 1.93546 A13 1.90731 -0.00000 0.00000 -0.00019 -0.00019 1.90711 A14 1.85953 -0.00001 0.00000 0.00011 0.00011 1.85964 A15 1.90808 -0.00001 0.00000 -0.00042 -0.00042 1.90766 A16 1.80432 0.00001 0.00000 0.00053 0.00053 1.80485 A17 2.11343 -0.00001 0.00000 -0.00000 -0.00000 2.11343 A18 2.02921 0.00001 0.00000 -0.00001 -0.00001 2.02920 A19 2.14049 -0.00000 0.00000 0.00002 0.00002 2.14051 A20 2.10024 0.00000 0.00000 0.00001 0.00001 2.10025 A21 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10974 A22 2.07316 -0.00000 0.00000 -0.00001 -0.00001 2.07314 A23 2.13323 0.00001 0.00000 0.00004 0.00004 2.13327 A24 2.09417 -0.00001 0.00000 -0.00005 -0.00005 2.09411 A25 2.05579 -0.00000 0.00000 0.00001 0.00001 2.05580 A26 2.11621 0.00000 0.00000 -0.00000 -0.00000 2.11621 A27 2.05726 -0.00000 0.00000 0.00000 0.00000 2.05726 A28 2.10967 0.00000 0.00000 -0.00000 -0.00000 2.10967 A29 2.00235 0.00001 0.00000 0.00021 0.00021 2.00256 A30 2.03182 0.00000 0.00000 -0.00003 -0.00003 2.03179 A31 2.24876 -0.00002 0.00000 -0.00018 -0.00018 2.24858 D1 -2.78870 -0.00000 0.00000 -0.00086 -0.00086 -2.78956 D2 -0.71207 -0.00001 0.00000 -0.00098 -0.00098 -0.71306 D3 1.43201 0.00001 0.00000 -0.00078 -0.00078 1.43123 D4 0.00827 -0.00000 0.00000 0.00012 0.00012 0.00839 D5 3.11378 -0.00001 0.00000 -0.00007 -0.00007 3.11371 D6 3.09421 -0.00000 0.00000 0.00012 0.00012 3.09433 D7 -1.05745 -0.00001 0.00000 0.00032 0.00032 -1.05713 D8 0.92039 0.00001 0.00000 0.00090 0.00090 0.92129 D9 -0.01085 -0.00000 0.00000 0.00031 0.00031 -0.01054 D10 2.12068 -0.00001 0.00000 0.00051 0.00051 2.12118 D11 -2.18467 0.00001 0.00000 0.00109 0.00109 -2.18358 D12 -3.09582 0.00000 0.00000 0.00020 0.00020 -3.09561 D13 0.03598 0.00000 0.00000 0.00016 0.00016 0.03614 D14 0.01188 0.00000 0.00000 0.00003 0.00003 0.01191 D15 -3.13951 0.00000 0.00000 -0.00002 -0.00002 -3.13952 D16 -0.00416 0.00000 0.00000 -0.00045 -0.00045 -0.00461 D17 3.12742 0.00000 0.00000 -0.00021 -0.00021 3.12721 D18 -2.17488 0.00000 0.00000 -0.00064 -0.00064 -2.17553 D19 0.95671 0.00000 0.00000 -0.00041 -0.00041 0.95630 D20 2.16926 -0.00001 0.00000 -0.00111 -0.00111 2.16815 D21 -0.98234 -0.00000 0.00000 -0.00088 -0.00088 -0.98322 D22 2.82639 0.00000 0.00000 -0.00117 -0.00117 2.82522 D23 -0.33724 -0.00000 0.00000 -0.00136 -0.00136 -0.33859 D24 -1.22603 0.00000 0.00000 -0.00109 -0.00109 -1.22712 D25 1.89352 -0.00000 0.00000 -0.00127 -0.00127 1.89225 D26 0.78428 -0.00001 0.00000 -0.00128 -0.00128 0.78300 D27 -2.37935 -0.00001 0.00000 -0.00147 -0.00147 -2.38081 D28 0.01809 0.00000 0.00000 0.00024 0.00024 0.01833 D29 -3.13498 0.00000 0.00000 0.00028 0.00028 -3.13470 D30 -3.11285 -0.00000 0.00000 -0.00001 -0.00001 -3.11285 D31 0.01726 0.00000 0.00000 0.00003 0.00003 0.01730 D32 -0.01774 0.00000 0.00000 0.00012 0.00012 -0.01762 D33 3.12441 0.00000 0.00000 0.00007 0.00007 3.12448 D34 3.13510 -0.00000 0.00000 0.00008 0.00008 3.13518 D35 -0.00594 -0.00000 0.00000 0.00004 0.00004 -0.00590 D36 0.00201 -0.00000 0.00000 -0.00026 -0.00026 0.00175 D37 -3.12949 -0.00000 0.00000 -0.00021 -0.00021 -3.12971 D38 -3.14013 -0.00000 0.00000 -0.00021 -0.00021 -3.14034 D39 0.01155 -0.00000 0.00000 -0.00017 -0.00017 0.01139 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001828 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-7.927310D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0847 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0876 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2838 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.5003 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4081 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4912 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5812 -DE/DX = -0.0001 ! ! R10 R(4,16) 1.096 -DE/DX = 0.0 ! ! R11 R(5,6) 1.343 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0827 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4335 -DE/DX = 0.0 ! ! R14 R(6,11) 1.082 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3677 -DE/DX = 0.0 ! ! R16 R(7,10) 1.085 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3239 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2044 -DE/DX = 0.0 ! ! R19 R(13,15) 1.2117 -DE/DX = 0.0 ! ! A1 A(2,1,17) 104.284 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.472 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.2487 -DE/DX = 0.0 ! ! A4 A(17,1,18) 110.7021 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.9267 -DE/DX = 0.0 ! ! A6 A(18,1,19) 111.9141 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.1692 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.3394 -DE/DX = 0.0 ! ! A9 A(2,3,8) 117.1287 -DE/DX = 0.0 ! ! A10 A(4,3,8) 118.5004 -DE/DX = 0.0 ! ! A11 A(3,4,5) 116.5847 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.8937 -DE/DX = 0.0 ! ! A13 A(3,4,16) 109.2695 -DE/DX = 0.0 ! ! A14 A(5,4,13) 106.5496 -DE/DX = 0.0 ! ! A15 A(5,4,16) 109.301 -DE/DX = 0.0 ! ! A16 A(13,4,16) 103.4101 -DE/DX = 0.0 ! ! A17 A(4,5,6) 121.0908 -DE/DX = 0.0 ! ! A18 A(4,5,12) 116.2645 -DE/DX = 0.0 ! ! A19 A(6,5,12) 122.6422 -DE/DX = 0.0 ! ! A20 A(5,6,7) 120.3355 -DE/DX = 0.0 ! ! A21 A(5,6,11) 120.8789 -DE/DX = 0.0 ! ! A22 A(7,6,11) 118.7824 -DE/DX = 0.0 ! ! A23 A(6,7,8) 122.2274 -DE/DX = 0.0 ! ! A24 A(6,7,10) 119.9839 -DE/DX = 0.0 ! ! A25 A(8,7,10) 117.7887 -DE/DX = 0.0 ! ! A26 A(3,8,7) 121.2501 -DE/DX = 0.0 ! ! A27 A(3,8,9) 117.8723 -DE/DX = 0.0 ! ! A28 A(7,8,9) 120.8752 -DE/DX = 0.0 ! ! A29 A(4,13,14) 114.7381 -DE/DX = 0.0 ! ! A30 A(4,13,15) 116.4131 -DE/DX = 0.0 ! ! A31 A(14,13,15) 128.8341 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -159.8301 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -40.8552 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 82.0035 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.4804 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 178.4027 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 177.292 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) -60.5692 -DE/DX = 0.0 ! ! D8 D(2,3,4,16) 52.786 -DE/DX = 0.0 ! ! D9 D(8,3,4,5) -0.6038 -DE/DX = 0.0 ! ! D10 D(8,3,4,13) 121.5349 -DE/DX = 0.0 ! ! D11 D(8,3,4,16) -125.1098 -DE/DX = 0.0 ! ! D12 D(2,3,8,7) -177.3656 -DE/DX = 0.0 ! ! D13 D(2,3,8,9) 2.0706 -DE/DX = 0.0 ! ! D14 D(4,3,8,7) 0.6823 -DE/DX = 0.0 ! ! D15 D(4,3,8,9) -179.8815 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) -0.2643 -DE/DX = 0.0 ! ! D17 D(3,4,5,12) 179.1759 -DE/DX = 0.0 ! ! D18 D(13,4,5,6) -124.6484 -DE/DX = 0.0 ! ! D19 D(13,4,5,12) 54.7918 -DE/DX = 0.0 ! ! D20 D(16,4,5,6) 124.2257 -DE/DX = 0.0 ! ! D21 D(16,4,5,12) -56.3341 -DE/DX = 0.0 ! ! D22 D(3,4,13,14) 161.8733 -DE/DX = 0.0 ! ! D23 D(3,4,13,15) -19.4 -DE/DX = 0.0 ! ! D24 D(5,4,13,14) -70.3087 -DE/DX = 0.0 ! ! D25 D(5,4,13,15) 108.418 -DE/DX = 0.0 ! ! D26 D(16,4,13,14) 44.8627 -DE/DX = 0.0 ! ! D27 D(16,4,13,15) -136.4106 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 1.0504 -DE/DX = 0.0 ! ! D29 D(4,5,6,11) -179.6052 -DE/DX = 0.0 ! ! D30 D(12,5,6,7) -178.3534 -DE/DX = 0.0 ! ! D31 D(12,5,6,11) 0.991 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -1.0093 -DE/DX = 0.0 ! ! D33 D(5,6,7,10) 179.0198 -DE/DX = 0.0 ! ! D34 D(11,6,7,8) 179.6327 -DE/DX = 0.0 ! ! D35 D(11,6,7,10) -0.3382 -DE/DX = 0.0 ! ! D36 D(6,7,8,3) 0.1003 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) -179.319 -DE/DX = 0.0 ! ! D38 D(10,7,8,3) -179.9282 -DE/DX = 0.0 ! ! D39 D(10,7,8,9) 0.6525 -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 0.153559D+01 0.390307D+01 0.130193D+02 x 0.374911D+00 0.952929D+00 0.317863D+01 y 0.143904D+01 0.365767D+01 0.122007D+02 z 0.382941D+00 0.973339D+00 0.324671D+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 0.103387D+03 0.153203D+02 0.170462D+02 aniso 0.575362D+02 0.852598D+01 0.948644D+01 xx 0.117815D+03 0.174585D+02 0.194251D+02 yx 0.293491D+00 0.434909D-01 0.483902D-01 yy 0.682643D+02 0.101157D+02 0.112553D+02 zx 0.808128D+01 0.119752D+01 0.133242D+01 zy 0.101524D+02 0.150443D+01 0.167391D+01 zz 0.124081D+03 0.183869D+02 0.204581D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.39554060 -0.05097328 -0.04409428 8 -0.71882397 -2.68764639 0.71151219 6 1.05677616 -4.14618819 1.48923218 6 3.76655739 -3.35987956 1.76549018 6 5.53837818 -5.28578887 2.81051806 6 4.72168478 -7.59610841 3.47152019 6 2.11930826 -8.27299970 3.14349530 6 0.37352397 -6.61837701 2.19771016 9 -2.02289199 -7.28880853 1.93989850 1 1.47723319 -10.15233611 3.65294231 1 6.01079076 -8.98472519 4.23987384 1 7.49604682 -4.71660265 2.98161736 7 4.89951706 -2.49851421 -0.86292271 8 6.80011970 -1.25504273 -0.71870226 8 3.78335484 -3.20384845 -2.73348291 1 3.86591590 -1.64104738 2.91661385 1 -2.27807070 0.74867574 0.09181819 1 0.89822224 0.91159012 1.23570082 1 0.27866135 -0.01601985 -1.98531660 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.153559D+01 0.390307D+01 0.130193D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.153559D+01 0.390307D+01 0.130193D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.103387D+03 0.153203D+02 0.170462D+02 aniso 0.575362D+02 0.852598D+01 0.948644D+01 xx 0.113575D+03 0.168301D+02 0.187260D+02 yx -0.162243D+01 -0.240419D+00 -0.267502D+00 yy 0.116033D+03 0.171943D+02 0.191312D+02 zx 0.702199D+01 0.104055D+01 0.115777D+01 zy -0.256705D+02 -0.380397D+01 -0.423249D+01 zz 0.805527D+02 0.119367D+02 0.132813D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H7F1N1O3(1+)\BESSELMA N\17-Dec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-311+G(2d,p) Freq\\C7H7O3NF(+1) arenium B conformer 2\\1,1\C,-0.200 0819154,0.0084507492,0.0705619423\O,-0.0098574424,-0.0000288842,1.5195 822451\C,1.126744209,-0.0157236851,2.1161086468\C,2.4517765613,-0.0177 073908,1.4125331331\C,3.6663007832,0.0260474713,2.2765929517\C,3.56403 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Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 1 hours 13 minutes 12.7 seconds. Elapsed time: 0 days 1 hours 13 minutes 27.1 seconds. File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 10:39:28 2024.