Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198775/Gau-1499916.inp" -scrdir="/scratch/webmo-1704971/198775/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1499917. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C7H7O3NF(+1) arenium B ---------------------- 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 N 6 B10 7 A9 8 D8 0 O 11 B11 6 A10 7 D9 0 O 11 B12 6 A11 7 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 4 A13 3 D12 0 H 4 B15 5 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.41412 B2 1.38104 B3 1.34814 B4 1.54292 B5 1.59062 B6 1.50747 B7 1.35168 B8 1.32951 B9 1.10369 B10 1.51639 B11 1.21929 B12 1.22296 B13 1.11566 B14 1.0915 B15 1.10009 B16 1.11526 B17 1.11592 B18 1.11612 A1 119.42222 A2 124.00657 A3 121.275 A4 116.19028 A5 106.96526 A6 118.59413 A7 117.98454 A8 118.2423 A9 111.68075 A10 110.36063 A11 118.59972 A12 109.40081 A13 121.14907 A14 116.13922 A15 107.75242 A16 110.325 A17 110.25483 D1 -4.82741 D2 -167.43533 D3 -27.281 D4 23.88809 D5 14.23112 D6 179.71019 D7 179.74085 D8 109.37084 D9 -121.16803 D10 59.23646 D11 -129.6965 D12 138.42121 D13 163.71899 D14 -177.17796 D15 -59.26045 D16 64.87802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4141 estimate D2E/DX2 ! ! R2 R(1,17) 1.1153 estimate D2E/DX2 ! ! R3 R(1,18) 1.1159 estimate D2E/DX2 ! ! R4 R(1,19) 1.1161 estimate D2E/DX2 ! ! R5 R(2,3) 1.381 estimate D2E/DX2 ! ! R6 R(3,4) 1.3481 estimate D2E/DX2 ! ! R7 R(3,8) 1.3517 estimate D2E/DX2 ! ! R8 R(4,5) 1.5429 estimate D2E/DX2 ! ! R9 R(4,16) 1.1001 estimate D2E/DX2 ! ! R10 R(5,6) 1.5906 estimate D2E/DX2 ! ! R11 R(5,15) 1.0915 estimate D2E/DX2 ! ! R12 R(6,7) 1.5075 estimate D2E/DX2 ! ! R13 R(6,11) 1.5164 estimate D2E/DX2 ! ! R14 R(6,14) 1.1157 estimate D2E/DX2 ! ! R15 R(7,8) 1.3444 estimate D2E/DX2 ! ! R16 R(7,10) 1.1037 estimate D2E/DX2 ! ! R17 R(8,9) 1.3295 estimate D2E/DX2 ! ! R18 R(11,12) 1.2193 estimate D2E/DX2 ! ! R19 R(11,13) 1.223 estimate D2E/DX2 ! ! A1 A(2,1,17) 107.7524 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.325 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.2548 estimate D2E/DX2 ! ! A4 A(17,1,18) 108.194 estimate D2E/DX2 ! ! A5 A(17,1,19) 108.2486 estimate D2E/DX2 ! ! A6 A(18,1,19) 111.9293 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.4222 estimate D2E/DX2 ! ! A8 A(2,3,4) 124.0066 estimate D2E/DX2 ! ! A9 A(2,3,8) 117.3794 estimate D2E/DX2 ! ! A10 A(4,3,8) 118.5941 estimate D2E/DX2 ! ! A11 A(3,4,5) 121.275 estimate D2E/DX2 ! ! A12 A(3,4,16) 121.6322 estimate D2E/DX2 ! ! A13 A(5,4,16) 116.1392 estimate D2E/DX2 ! ! A14 A(4,5,6) 116.1903 estimate D2E/DX2 ! ! A15 A(4,5,15) 121.1491 estimate D2E/DX2 ! ! A16 A(6,5,15) 121.056 estimate D2E/DX2 ! ! A17 A(5,6,7) 106.9653 estimate D2E/DX2 ! ! A18 A(5,6,11) 111.4982 estimate D2E/DX2 ! ! A19 A(5,6,14) 108.0654 estimate D2E/DX2 ! ! A20 A(7,6,11) 111.6807 estimate D2E/DX2 ! ! A21 A(7,6,14) 109.4008 estimate D2E/DX2 ! ! A22 A(11,6,14) 109.1369 estimate D2E/DX2 ! ! A23 A(6,7,8) 126.2789 estimate D2E/DX2 ! ! A24 A(6,7,10) 115.4732 estimate D2E/DX2 ! ! A25 A(8,7,10) 118.2423 estimate D2E/DX2 ! ! A26 A(3,8,7) 125.2622 estimate D2E/DX2 ! ! A27 A(3,8,9) 117.9845 estimate D2E/DX2 ! ! A28 A(7,8,9) 116.7533 estimate D2E/DX2 ! ! A29 A(6,11,12) 110.3606 estimate D2E/DX2 ! ! A30 A(6,11,13) 118.5997 estimate D2E/DX2 ! ! A31 A(12,11,13) 131.0381 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -177.178 estimate D2E/DX2 ! ! D2 D(18,1,2,3) -59.2605 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 64.878 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -4.8274 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 173.5248 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -167.4353 estimate D2E/DX2 ! ! D7 D(2,3,4,16) 0.9585 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 14.2311 estimate D2E/DX2 ! ! D9 D(8,3,4,16) -177.3751 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -178.7436 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 1.2659 estimate D2E/DX2 ! ! D12 D(4,3,8,7) -0.2993 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 179.7102 estimate D2E/DX2 ! ! D14 D(3,4,5,6) -27.281 estimate D2E/DX2 ! ! D15 D(3,4,5,15) 138.4212 estimate D2E/DX2 ! ! D16 D(16,4,5,6) 163.719 estimate D2E/DX2 ! ! D17 D(16,4,5,15) -30.5788 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 23.8881 estimate D2E/DX2 ! ! D19 D(4,5,6,11) -98.475 estimate D2E/DX2 ! ! D20 D(4,5,6,14) 141.5856 estimate D2E/DX2 ! ! D21 D(15,5,6,7) -141.8284 estimate D2E/DX2 ! ! D22 D(15,5,6,11) 95.8085 estimate D2E/DX2 ! ! D23 D(15,5,6,14) -24.1309 estimate D2E/DX2 ! ! D24 D(5,6,7,8) -12.878 estimate D2E/DX2 ! ! D25 D(5,6,7,10) 168.008 estimate D2E/DX2 ! ! D26 D(11,6,7,8) 109.3708 estimate D2E/DX2 ! ! D27 D(11,6,7,10) -69.7432 estimate D2E/DX2 ! ! D28 D(14,6,7,8) -129.6965 estimate D2E/DX2 ! ! D29 D(14,6,7,10) 51.1895 estimate D2E/DX2 ! ! D30 D(5,6,11,12) -1.5594 estimate D2E/DX2 ! ! D31 D(5,6,11,13) 178.8451 estimate D2E/DX2 ! ! D32 D(7,6,11,12) -121.168 estimate D2E/DX2 ! ! D33 D(7,6,11,13) 59.2365 estimate D2E/DX2 ! ! D34 D(14,6,11,12) 117.7458 estimate D2E/DX2 ! ! D35 D(14,6,11,13) -61.8497 estimate D2E/DX2 ! ! D36 D(6,7,8,3) 0.6488 estimate D2E/DX2 ! ! D37 D(6,7,8,9) -179.3606 estimate D2E/DX2 ! ! D38 D(10,7,8,3) 179.7409 estimate D2E/DX2 ! ! D39 D(10,7,8,9) -0.2685 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 1.414124 3 6 0 1.202914 0.000000 2.092546 4 6 0 2.406717 -0.094049 1.492962 5 6 0 3.687096 -0.375203 2.306702 6 6 0 3.673963 0.102988 3.823682 7 6 0 2.229527 0.180080 4.248096 8 6 0 1.158494 0.135357 3.436694 9 9 0 -0.034777 0.232932 4.014778 10 1 0 2.058943 0.298203 5.332112 11 7 0 4.379353 1.434637 3.992709 12 8 0 4.823081 1.818345 2.923807 13 8 0 4.426756 1.934621 5.107791 14 1 0 4.198961 -0.669109 4.434377 15 1 0 4.447974 -1.067068 1.940972 16 1 0 2.502723 -0.162764 0.399229 17 1 0 -1.060869 0.052294 -0.340049 18 1 0 0.534874 0.899416 -0.387610 19 1 0 0.444543 -0.948052 -0.386396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414124 0.000000 3 C 2.413660 1.381036 0.000000 4 C 2.833738 2.409844 1.348143 0.000000 5 C 4.365356 3.812106 2.521468 1.542916 0.000000 6 C 5.303693 4.394836 3.018861 2.660262 1.590619 7 C 4.800993 3.610348 2.394317 2.774402 2.490353 8 C 3.629228 2.334785 1.351676 2.321375 2.816272 9 F 4.021680 2.611297 2.298067 3.525247 4.140012 10 H 5.723599 4.436079 3.364000 3.874775 3.501066 11 N 6.097429 5.280722 3.969706 3.532267 2.568533 12 O 5.925971 5.370999 4.135574 3.397555 2.546160 13 O 7.030537 6.081291 4.819503 4.611187 3.705197 14 H 6.143507 5.215449 3.861111 3.492099 2.208028 15 H 4.968952 4.604419 3.419360 2.305257 1.091499 16 H 2.539587 2.705574 2.140869 1.100087 2.255288 17 H 1.115263 2.050683 3.323397 3.924984 5.452634 18 H 1.115922 2.083575 2.721470 2.833253 4.338257 19 H 1.116119 2.082857 2.760269 2.848058 4.253832 6 7 8 9 10 6 C 0.000000 7 C 1.507471 0.000000 8 C 2.545269 1.344427 0.000000 9 F 3.715933 2.276906 1.329510 0.000000 10 H 2.218504 1.103695 2.104741 2.474528 0.000000 11 N 1.516388 2.502177 3.517274 4.574836 2.910290 12 O 2.252265 3.341284 4.065058 5.225183 3.968781 13 O 2.360193 2.940290 4.087964 4.898540 2.886992 14 H 1.115663 2.152787 3.299542 4.349055 2.514219 15 H 2.347918 3.435070 3.808371 5.107419 4.367066 16 H 3.628954 3.873752 3.334970 4.434826 4.974210 17 H 6.305384 5.647487 4.381354 4.477724 6.478202 18 H 5.312547 4.987891 3.949429 4.488844 5.949744 19 H 5.409122 5.092874 4.037266 4.582009 6.071307 11 12 13 14 15 11 N 0.000000 12 O 1.219294 0.000000 13 O 1.222963 2.222696 0.000000 14 H 2.157164 2.976369 2.699034 0.000000 15 H 3.236180 3.071201 4.363408 2.537213 0.000000 16 H 4.357353 3.960094 5.501952 4.406362 2.641730 17 H 7.090817 6.956475 7.958400 7.140124 6.066579 18 H 5.852664 5.495327 6.813062 6.255986 4.960011 19 H 6.351102 6.146705 7.372510 6.116643 4.632307 16 17 18 19 16 H 0.000000 17 H 3.645816 0.000000 18 H 2.370606 1.807284 0.000000 19 H 2.338801 1.808067 1.849675 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.505505 -1.063414 -0.481284 2 8 0 -2.732133 0.100925 -0.266903 3 6 0 -1.403855 -0.023132 0.090234 4 6 0 -0.798260 -1.200429 0.344624 5 6 0 0.592543 -1.258444 1.010126 6 6 0 1.536085 0.000440 0.775595 7 6 0 0.638790 1.169981 0.460153 8 6 0 -0.668896 1.109480 0.153919 9 9 0 -1.276950 2.263116 -0.104909 10 1 0 1.126604 2.159920 0.474373 11 7 0 2.536202 -0.253993 -0.335469 12 8 0 2.404535 -1.383970 -0.774212 13 8 0 3.313791 0.639739 -0.639174 14 1 0 2.087040 0.201448 1.724672 15 1 0 0.818075 -1.994845 1.783572 16 1 0 -1.337886 -2.155797 0.265459 17 1 0 -4.522092 -0.741099 -0.807590 18 1 0 -3.057918 -1.681569 -1.295428 19 1 0 -3.609637 -1.638602 0.469525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7460290 0.6040459 0.4968873 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 704.1878289169 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 2.81D-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) = -650.924138125 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0042 ********************************************************************** 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 -- -24.87111 -19.38966 -19.35252 -19.34715 -14.74219 Alpha occ. eigenvalues -- -10.48620 -10.47483 -10.46444 -10.45759 -10.41674 Alpha occ. eigenvalues -- -10.40774 -10.40311 -1.41917 -1.41770 -1.28672 Alpha occ. eigenvalues -- -1.25630 -1.08773 -1.01707 -0.96442 -0.92376 Alpha occ. eigenvalues -- -0.87395 -0.84165 -0.80054 -0.75921 -0.74119 Alpha occ. eigenvalues -- -0.73686 -0.71820 -0.70824 -0.69309 -0.68289 Alpha occ. eigenvalues -- -0.67269 -0.65127 -0.64617 -0.63110 -0.60431 Alpha occ. eigenvalues -- -0.59137 -0.57515 -0.56021 -0.53522 -0.50331 Alpha occ. eigenvalues -- -0.50229 -0.49323 -0.48378 -0.44807 Alpha virt. eigenvalues -- -0.34673 -0.25596 -0.24044 -0.15259 -0.14649 Alpha virt. eigenvalues -- -0.12652 -0.11920 -0.10979 -0.09503 -0.09094 Alpha virt. eigenvalues -- -0.08134 -0.07848 -0.07462 -0.06884 -0.05764 Alpha virt. eigenvalues -- -0.05428 -0.05216 -0.04495 -0.03511 -0.02887 Alpha virt. eigenvalues -- -0.01865 -0.01752 -0.00537 -0.00325 0.00236 Alpha virt. eigenvalues -- 0.00986 0.01286 0.02247 0.02597 0.02836 Alpha virt. eigenvalues -- 0.03329 0.03753 0.04137 0.05231 0.05523 Alpha virt. eigenvalues -- 0.05971 0.06271 0.06686 0.07094 0.08254 Alpha virt. eigenvalues -- 0.08564 0.08869 0.09498 0.09701 0.10541 Alpha virt. eigenvalues -- 0.11626 0.12230 0.12611 0.12921 0.13396 Alpha virt. eigenvalues -- 0.13913 0.14182 0.15821 0.17150 0.17699 Alpha virt. eigenvalues -- 0.18163 0.19035 0.20092 0.20328 0.21064 Alpha virt. eigenvalues -- 0.22484 0.22737 0.23796 0.24144 0.25164 Alpha virt. eigenvalues -- 0.26358 0.28094 0.28615 0.28917 0.30259 Alpha virt. eigenvalues -- 0.31635 0.32070 0.32715 0.34960 0.35725 Alpha virt. eigenvalues -- 0.36332 0.36726 0.37380 0.38129 0.38808 Alpha virt. eigenvalues -- 0.39877 0.40664 0.41574 0.42245 0.42924 Alpha virt. eigenvalues -- 0.43380 0.44804 0.45114 0.46033 0.47160 Alpha virt. eigenvalues -- 0.49408 0.49999 0.51034 0.51613 0.52714 Alpha virt. eigenvalues -- 0.53080 0.55460 0.55889 0.56418 0.58753 Alpha virt. eigenvalues -- 0.59271 0.61892 0.62741 0.63574 0.66004 Alpha virt. eigenvalues -- 0.66242 0.67348 0.69459 0.70800 0.72073 Alpha virt. eigenvalues -- 0.73490 0.74590 0.75535 0.79447 0.80477 Alpha virt. eigenvalues -- 0.81165 0.83575 0.84090 0.85993 0.86616 Alpha virt. eigenvalues -- 0.87924 0.90045 0.91715 0.92178 0.95458 Alpha virt. eigenvalues -- 0.96092 0.97067 0.97528 0.98343 0.99234 Alpha virt. eigenvalues -- 1.00311 1.00495 1.04477 1.05076 1.06146 Alpha virt. eigenvalues -- 1.07494 1.09469 1.10554 1.11711 1.11965 Alpha virt. eigenvalues -- 1.13202 1.15198 1.17652 1.19511 1.21347 Alpha virt. eigenvalues -- 1.22028 1.23250 1.24752 1.25819 1.26487 Alpha virt. eigenvalues -- 1.27301 1.29032 1.30742 1.33377 1.35341 Alpha virt. eigenvalues -- 1.37578 1.39174 1.42113 1.43894 1.46249 Alpha virt. eigenvalues -- 1.47305 1.48310 1.49158 1.51320 1.54163 Alpha virt. eigenvalues -- 1.55400 1.56568 1.57366 1.59861 1.64836 Alpha virt. eigenvalues -- 1.65821 1.67800 1.70576 1.72630 1.74472 Alpha virt. eigenvalues -- 1.75248 1.77236 1.83872 1.86595 1.87179 Alpha virt. eigenvalues -- 1.91195 1.95096 1.96598 1.98504 1.99558 Alpha virt. eigenvalues -- 1.99896 2.01555 2.05226 2.07871 2.10259 Alpha virt. eigenvalues -- 2.11867 2.14331 2.17297 2.19015 2.22721 Alpha virt. eigenvalues -- 2.24650 2.26936 2.28949 2.32800 2.36209 Alpha virt. eigenvalues -- 2.38063 2.39729 2.43098 2.45050 2.47718 Alpha virt. eigenvalues -- 2.50346 2.54922 2.56064 2.58182 2.63256 Alpha virt. eigenvalues -- 2.66063 2.67930 2.69896 2.70653 2.72691 Alpha virt. eigenvalues -- 2.75815 2.77611 2.79706 2.84155 2.86051 Alpha virt. eigenvalues -- 2.91167 2.92135 2.95236 2.96902 2.99934 Alpha virt. eigenvalues -- 3.02936 3.04642 3.09447 3.11425 3.11734 Alpha virt. eigenvalues -- 3.14764 3.16459 3.17655 3.24486 3.26027 Alpha virt. eigenvalues -- 3.26935 3.27167 3.28483 3.32851 3.33210 Alpha virt. eigenvalues -- 3.34915 3.36215 3.38283 3.40592 3.42179 Alpha virt. eigenvalues -- 3.44683 3.45555 3.46638 3.48249 3.52347 Alpha virt. eigenvalues -- 3.53250 3.56774 3.58364 3.59891 3.60623 Alpha virt. eigenvalues -- 3.64379 3.67024 3.69616 3.73430 3.76639 Alpha virt. eigenvalues -- 3.82015 3.86412 3.94536 3.95453 3.99805 Alpha virt. eigenvalues -- 4.05150 4.11543 4.18342 4.24428 4.33677 Alpha virt. eigenvalues -- 4.40607 4.47608 4.65281 4.69970 4.74561 Alpha virt. eigenvalues -- 4.81703 4.82473 4.86880 4.87539 4.90473 Alpha virt. eigenvalues -- 4.92562 5.11753 5.21481 5.25426 5.66172 Alpha virt. eigenvalues -- 5.75930 6.13660 6.18201 6.35411 6.55092 Alpha virt. eigenvalues -- 6.59664 6.61677 6.64050 6.67807 6.76061 Alpha virt. eigenvalues -- 6.77190 6.79301 6.82453 6.82611 6.85510 Alpha virt. eigenvalues -- 6.99480 7.08302 7.10516 7.23933 7.31204 Alpha virt. eigenvalues -- 8.92087 8.98183 9.10900 9.38159 9.58459 Alpha virt. eigenvalues -- 23.47110 23.53712 23.73353 23.79333 23.89022 Alpha virt. eigenvalues -- 23.96772 23.99334 35.34278 49.77103 49.81762 Alpha virt. eigenvalues -- 49.82828 66.68959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.976403 0.139534 -0.220016 -0.135187 -0.084799 0.047309 2 O 0.139534 8.169867 0.456947 0.107847 -0.005459 0.009258 3 C -0.220016 0.456947 10.950776 -0.357258 1.675783 -2.824548 4 C -0.135187 0.107847 -0.357258 8.228513 -1.018589 1.518449 5 C -0.084799 -0.005459 1.675783 -1.018589 7.720941 -2.863497 6 C 0.047309 0.009258 -2.824548 1.518449 -2.863497 10.740644 7 C 0.012017 0.012501 0.555147 -1.875802 1.751856 -2.859673 8 C 0.242114 -0.479077 -4.529146 -1.011218 -1.575730 1.969061 9 F 0.004560 0.017632 -0.217167 0.029211 0.000854 -0.012805 10 H 0.000410 0.000360 0.002029 -0.000821 0.001278 -0.008717 11 N -0.001586 0.000092 0.114015 -0.020463 0.208076 -0.346972 12 O 0.000822 -0.000057 -0.081479 0.061976 -0.001399 0.066898 13 O -0.000438 0.000014 0.010024 -0.045668 0.055075 -0.111011 14 H -0.000085 0.000108 -0.017298 0.006521 -0.087530 0.495146 15 H 0.000786 -0.000013 -0.007237 0.013946 0.339212 0.015135 16 H 0.003541 -0.010296 -0.097693 0.520660 -0.027455 0.014439 17 H 0.406156 -0.039413 0.006054 -0.009202 -0.000550 0.000001 18 H 0.400956 -0.021924 -0.012666 0.012539 0.016146 -0.002039 19 H 0.397196 -0.026285 -0.032733 0.010206 -0.006622 0.001695 7 8 9 10 11 12 1 C 0.012017 0.242114 0.004560 0.000410 -0.001586 0.000822 2 O 0.012501 -0.479077 0.017632 0.000360 0.000092 -0.000057 3 C 0.555147 -4.529146 -0.217167 0.002029 0.114015 -0.081479 4 C -1.875802 -1.011218 0.029211 -0.000821 -0.020463 0.061976 5 C 1.751856 -1.575730 0.000854 0.001278 0.208076 -0.001399 6 C -2.859673 1.969061 -0.012805 -0.008717 -0.346972 0.066898 7 C 8.987263 -0.943799 -0.257893 0.456079 0.149447 -0.071752 8 C -0.943799 12.129106 0.495031 -0.091927 -0.044787 0.021846 9 F -0.257893 0.495031 9.229612 -0.004340 -0.001071 0.000350 10 H 0.456079 -0.091927 -0.004340 0.464937 -0.007576 -0.001198 11 N 0.149447 -0.044787 -0.001071 -0.007576 6.088744 0.302947 12 O -0.071752 0.021846 0.000350 -0.001198 0.302947 7.851439 13 O 0.043939 0.043146 -0.000107 0.003112 0.451548 -0.044926 14 H -0.059388 0.018874 -0.000041 -0.003643 -0.012042 0.004404 15 H -0.008992 0.001058 0.000050 -0.000142 -0.002104 -0.004696 16 H -0.019746 -0.036927 0.000042 0.000053 -0.000846 -0.000478 17 H 0.001178 0.010689 -0.000037 -0.000000 0.000002 0.000000 18 H 0.000459 -0.023485 0.000276 -0.000002 -0.000017 0.000002 19 H -0.000430 0.023416 0.000089 -0.000001 0.000003 0.000004 13 14 15 16 17 18 1 C -0.000438 -0.000085 0.000786 0.003541 0.406156 0.400956 2 O 0.000014 0.000108 -0.000013 -0.010296 -0.039413 -0.021924 3 C 0.010024 -0.017298 -0.007237 -0.097693 0.006054 -0.012666 4 C -0.045668 0.006521 0.013946 0.520660 -0.009202 0.012539 5 C 0.055075 -0.087530 0.339212 -0.027455 -0.000550 0.016146 6 C -0.111011 0.495146 0.015135 0.014439 0.000001 -0.002039 7 C 0.043939 -0.059388 -0.008992 -0.019746 0.001178 0.000459 8 C 0.043146 0.018874 0.001058 -0.036927 0.010689 -0.023485 9 F -0.000107 -0.000041 0.000050 0.000042 -0.000037 0.000276 10 H 0.003112 -0.003643 -0.000142 0.000053 -0.000000 -0.000002 11 N 0.451548 -0.012042 -0.002104 -0.000846 0.000002 -0.000017 12 O -0.044926 0.004404 -0.004696 -0.000478 0.000000 0.000002 13 O 7.700332 -0.013021 -0.000435 0.000068 -0.000000 -0.000003 14 H -0.013021 0.470214 -0.003140 -0.000187 0.000000 0.000002 15 H -0.000435 -0.003140 0.449714 -0.001453 -0.000001 0.000019 16 H 0.000068 -0.000187 -0.001453 0.485739 -0.000022 -0.000050 17 H -0.000000 0.000000 -0.000001 -0.000022 0.464811 -0.019508 18 H -0.000003 0.000002 0.000019 -0.000050 -0.019508 0.503917 19 H 0.000000 -0.000003 -0.000012 0.000468 -0.018503 -0.033517 19 1 C 0.397196 2 O -0.026285 3 C -0.032733 4 C 0.010206 5 C -0.006622 6 C 0.001695 7 C -0.000430 8 C 0.023416 9 F 0.000089 10 H -0.000001 11 N 0.000003 12 O 0.000004 13 O 0.000000 14 H -0.000003 15 H -0.000012 16 H 0.000468 17 H -0.018503 18 H -0.033517 19 H 0.506381 Mulliken charges: 1 1 C -0.189694 2 O -0.331635 3 C 0.626468 4 C -0.035661 5 C -0.097590 6 C 0.151228 7 C 0.127588 8 C -0.218244 9 F -0.284248 10 H 0.190109 11 N 0.122588 12 O -0.104703 13 O -0.091648 14 H 0.201108 15 H 0.208304 16 H 0.170141 17 H 0.198345 18 H 0.178897 19 H 0.178648 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366196 2 O -0.331635 3 C 0.626468 4 C 0.134480 5 C 0.110714 6 C 0.352336 7 C 0.317697 8 C -0.218244 9 F -0.284248 11 N 0.122588 12 O -0.104703 13 O -0.091648 Electronic spatial extent (au): = 2164.5190 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3269 Y= -3.3832 Z= 3.7306 Tot= 6.0358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8758 YY= -58.0264 ZZ= -60.1276 XY= 10.3482 XZ= 10.1058 YZ= -2.1636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4674 YY= -3.6831 ZZ= -5.7843 XY= 10.3482 XZ= 10.1058 YZ= -2.1636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -81.9478 YYY= 1.6338 ZZZ= 0.8362 XYY= -6.1249 XXY= -25.6212 XXZ= 3.1353 XZZ= 3.0540 YZZ= -1.7096 YYZ= 7.6707 XYZ= -6.8778 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1533.2006 YYYY= -528.8893 ZZZZ= -182.8405 XXXY= 68.0578 XXXZ= 86.3859 YYYX= 13.9540 YYYZ= -10.9892 ZZZX= 13.1992 ZZZY= -9.0180 XXYY= -377.7461 XXZZ= -317.1722 YYZZ= -113.8045 XXYZ= 6.7049 YYXZ= 12.1869 ZZXY= -4.1654 N-N= 7.041878289169D+02 E-N=-2.918757083084D+03 KE= 6.482210588537D+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 -0.002558379 0.000562944 -0.035173810 2 8 0.046962841 0.000976465 0.047562871 3 6 -0.067610678 0.010789575 -0.076901324 4 6 0.131804744 -0.035782372 -0.002658836 5 6 -0.085522434 0.033146436 -0.010703875 6 6 -0.029757330 -0.056442892 -0.031780927 7 6 0.008555670 0.009041264 0.025418125 8 6 -0.009741806 0.003295681 0.090544387 9 9 -0.005917976 -0.001030599 -0.002628775 10 1 -0.000830160 0.004138392 -0.012748743 11 7 0.000608074 -0.000039148 0.010541423 12 8 0.009118331 0.017784423 0.006786245 13 8 0.000909913 -0.009316993 -0.029328405 14 1 -0.003425052 0.013160952 -0.004620915 15 1 0.003703637 0.016706053 -0.005864290 16 1 -0.001125647 -0.006095658 0.013171081 17 1 0.015283238 -0.000993041 0.010549766 18 1 -0.005888734 -0.013517823 0.003953924 19 1 -0.004568252 0.013616339 0.003882079 ------------------------------------------------------------------- Cartesian Forces: Max 0.131804744 RMS 0.032703241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101760881 RMS 0.018767139 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 0.00230 0.00282 0.00722 0.01505 Eigenvalues --- 0.01510 0.01541 0.01681 0.01943 0.02561 Eigenvalues --- 0.02695 0.02777 0.05570 0.05692 0.06625 Eigenvalues --- 0.10189 0.10640 0.14263 0.15623 0.15757 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.19195 Eigenvalues --- 0.21770 0.24271 0.24364 0.24991 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.27769 0.30717 Eigenvalues --- 0.30949 0.31961 0.31981 0.32008 0.32049 Eigenvalues --- 0.33277 0.33673 0.34640 0.43358 0.48913 Eigenvalues --- 0.51846 0.52877 0.55549 0.59621 0.94082 Eigenvalues --- 0.95697 RFO step: Lambda=-7.88913870D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.05350188 RMS(Int)= 0.00124573 Iteration 2 RMS(Cart)= 0.00152087 RMS(Int)= 0.00054160 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00054160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67231 0.01679 0.00000 0.02284 0.02284 2.69515 R2 2.10754 -0.01780 0.00000 -0.03107 -0.03107 2.07647 R3 2.10879 -0.01509 0.00000 -0.02639 -0.02639 2.08240 R4 2.10916 -0.01473 0.00000 -0.02577 -0.02577 2.08339 R5 2.60978 -0.05800 0.00000 -0.07119 -0.07119 2.53859 R6 2.54762 0.04769 0.00000 0.05730 0.05665 2.60427 R7 2.55430 0.07497 0.00000 0.08882 0.08848 2.64278 R8 2.91569 -0.10176 0.00000 -0.19783 -0.19830 2.71739 R9 2.07886 -0.01281 0.00000 -0.02149 -0.02149 2.05737 R10 3.00583 -0.02832 0.00000 -0.06970 -0.06923 2.93660 R11 2.06263 -0.00604 0.00000 -0.00991 -0.00991 2.05273 R12 2.84871 -0.00337 0.00000 -0.01257 -0.01193 2.83677 R13 2.86556 0.01101 0.00000 0.01989 0.01989 2.88544 R14 2.10830 -0.01325 0.00000 -0.02315 -0.02315 2.08515 R15 2.54060 -0.01143 0.00000 -0.01154 -0.01127 2.52933 R16 2.08568 -0.01195 0.00000 -0.02024 -0.02024 2.06544 R17 2.51241 0.00409 0.00000 0.00423 0.00423 2.51664 R18 2.30413 0.00297 0.00000 0.00200 0.00200 2.30613 R19 2.31106 -0.03051 0.00000 -0.02086 -0.02086 2.29020 A1 1.88063 -0.00879 0.00000 -0.02596 -0.02594 1.85470 A2 1.92553 0.00294 0.00000 0.00880 0.00879 1.93433 A3 1.92431 0.00262 0.00000 0.00774 0.00773 1.93204 A4 1.88834 0.00276 0.00000 0.00792 0.00794 1.89629 A5 1.88929 0.00244 0.00000 0.00665 0.00667 1.89596 A6 1.95353 -0.00227 0.00000 -0.00608 -0.00611 1.94742 A7 2.08431 0.00566 0.00000 0.01199 0.01199 2.09630 A8 2.16432 0.00388 0.00000 -0.00070 -0.00015 2.16417 A9 2.04866 -0.00859 0.00000 -0.02714 -0.02660 2.02206 A10 2.06986 0.00473 0.00000 0.02816 0.02700 2.09686 A11 2.11665 -0.00775 0.00000 -0.01463 -0.01623 2.10042 A12 2.12288 0.00621 0.00000 0.01370 0.01430 2.13719 A13 2.02701 0.00234 0.00000 0.00445 0.00517 2.03218 A14 2.02790 0.02070 0.00000 0.03640 0.03658 2.06449 A15 2.11445 -0.01036 0.00000 -0.02017 -0.02077 2.09368 A16 2.11283 -0.00886 0.00000 -0.00908 -0.00924 2.10359 A17 1.86690 0.02828 0.00000 0.06435 0.06498 1.93188 A18 1.94601 -0.01681 0.00000 -0.03420 -0.03360 1.91241 A19 1.88610 0.00021 0.00000 0.00885 0.00701 1.89311 A20 1.94920 -0.00792 0.00000 -0.02421 -0.02481 1.92438 A21 1.90940 -0.00532 0.00000 0.00423 0.00346 1.91286 A22 1.90480 0.00210 0.00000 -0.01640 -0.01640 1.88840 A23 2.20398 -0.01699 0.00000 -0.04999 -0.04920 2.15478 A24 2.01539 0.01147 0.00000 0.03366 0.03326 2.04864 A25 2.06372 0.00553 0.00000 0.01624 0.01581 2.07953 A26 2.18624 -0.02462 0.00000 -0.04264 -0.04282 2.14342 A27 2.05922 0.00599 0.00000 0.00792 0.00801 2.06723 A28 2.03773 0.01863 0.00000 0.03472 0.03481 2.07254 A29 1.92616 0.02895 0.00000 0.06135 0.06135 1.98751 A30 2.06996 -0.00976 0.00000 -0.02070 -0.02070 2.04925 A31 2.28705 -0.01919 0.00000 -0.04067 -0.04068 2.24637 D1 -3.09234 -0.00021 0.00000 -0.00090 -0.00089 -3.09323 D2 -1.03429 -0.00042 0.00000 -0.00174 -0.00179 -1.03608 D3 1.13234 0.00056 0.00000 0.00204 0.00208 1.13441 D4 -0.08425 -0.00014 0.00000 -0.00481 -0.00476 -0.08901 D5 3.02858 0.00070 0.00000 0.00873 0.00867 3.03725 D6 -2.92230 -0.00402 0.00000 -0.02019 -0.01980 -2.94210 D7 0.01673 0.00106 0.00000 0.00146 0.00130 0.01803 D8 0.24838 -0.00467 0.00000 -0.03303 -0.03294 0.21544 D9 -3.09578 0.00041 0.00000 -0.01138 -0.01184 -3.10761 D10 -3.11966 -0.00178 0.00000 -0.00709 -0.00677 -3.12643 D11 0.02209 -0.00101 0.00000 -0.00755 -0.00767 0.01442 D12 -0.00522 -0.00098 0.00000 0.00527 0.00569 0.00047 D13 3.13653 -0.00021 0.00000 0.00481 0.00479 3.14132 D14 -0.47614 0.01019 0.00000 0.05703 0.05638 -0.41976 D15 2.41591 0.01558 0.00000 0.08735 0.08622 2.50213 D16 2.85744 0.00486 0.00000 0.03533 0.03530 2.89273 D17 -0.53370 0.01025 0.00000 0.06565 0.06513 -0.46857 D18 0.41693 -0.00041 0.00000 -0.02718 -0.02894 0.38798 D19 -1.71871 0.00099 0.00000 -0.01881 -0.01929 -1.73800 D20 2.47113 0.00841 0.00000 0.01635 0.01602 2.48716 D21 -2.47537 -0.00556 0.00000 -0.05576 -0.05723 -2.53261 D22 1.67217 -0.00415 0.00000 -0.04739 -0.04758 1.62459 D23 -0.42116 0.00326 0.00000 -0.01223 -0.01227 -0.43343 D24 -0.22476 0.01012 0.00000 0.03061 0.02997 -0.19480 D25 2.93229 0.00943 0.00000 0.03816 0.03804 2.97033 D26 1.90888 0.00321 0.00000 0.01611 0.01525 1.92414 D27 -1.21725 0.00251 0.00000 0.02366 0.02333 -1.19392 D28 -2.26363 -0.00288 0.00000 -0.01736 -0.01851 -2.28214 D29 0.89343 -0.00357 0.00000 -0.00981 -0.01043 0.88299 D30 -0.02722 0.00895 0.00000 0.01783 0.01826 -0.00895 D31 3.12144 0.00928 0.00000 0.02068 0.02111 -3.14064 D32 -2.11478 -0.01020 0.00000 -0.02431 -0.02465 -2.13943 D33 1.03387 -0.00987 0.00000 -0.02146 -0.02180 1.01207 D34 2.05505 0.00016 0.00000 -0.00296 -0.00305 2.05200 D35 -1.07948 0.00049 0.00000 -0.00011 -0.00020 -1.07968 D36 0.01132 -0.00131 0.00000 -0.00504 -0.00533 0.00599 D37 -3.13043 -0.00208 0.00000 -0.00459 -0.00443 -3.13486 D38 3.13707 -0.00056 0.00000 -0.01266 -0.01342 3.12365 D39 -0.00469 -0.00132 0.00000 -0.01221 -0.01251 -0.01720 Item Value Threshold Converged? Maximum Force 0.101761 0.000450 NO RMS Force 0.018767 0.000300 NO Maximum Displacement 0.128460 0.001800 NO RMS Displacement 0.053775 0.001200 NO Predicted change in Energy=-4.059388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044761 -0.000133 0.012799 2 8 0 0.055166 0.011007 1.438928 3 6 0 1.222110 0.005776 2.104394 4 6 0 2.454261 -0.111630 1.498388 5 6 0 3.631761 -0.354033 2.287388 6 6 0 3.617274 0.071578 3.781879 7 6 0 2.208487 0.179061 4.289064 8 6 0 1.133122 0.148591 3.492731 9 9 0 -0.074605 0.259601 4.042842 10 1 0 2.070376 0.310158 5.365333 11 7 0 4.339622 1.407455 3.940327 12 8 0 4.780651 1.857514 2.895246 13 8 0 4.412873 1.873199 5.056783 14 1 0 4.164323 -0.687466 4.366777 15 1 0 4.417654 -0.999090 1.904991 16 1 0 2.568909 -0.193383 0.418819 17 1 0 -1.010556 0.057973 -0.287755 18 1 0 0.574678 0.878176 -0.389783 19 1 0 0.469406 -0.941725 -0.372624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426210 0.000000 3 C 2.400199 1.343366 0.000000 4 C 2.832860 2.402963 1.378123 0.000000 5 C 4.262108 3.693937 2.443228 1.437979 0.000000 6 C 5.193646 4.264001 2.924909 2.569143 1.553982 7 C 4.795859 3.576075 2.403278 2.816518 2.513285 8 C 3.649188 2.323581 1.398497 2.406351 2.819340 9 F 4.040167 2.618971 2.345949 3.606552 4.146723 10 H 5.731406 4.423485 3.383182 3.908776 3.514658 11 N 5.987705 5.153991 3.879978 3.438789 2.517164 12 O 5.847051 5.278320 4.088715 3.352735 2.565225 13 O 6.930480 5.962068 4.731262 4.520828 3.638716 14 H 6.033270 5.093657 3.775656 3.388739 2.172248 15 H 4.868316 4.502090 3.355744 2.192675 1.086257 16 H 2.563888 2.720533 2.166725 1.088714 2.155693 17 H 1.098819 2.029631 3.272599 3.901798 5.324680 18 H 1.101958 2.089511 2.720509 2.842136 4.246331 19 H 1.102483 2.088303 2.756799 2.851209 4.173910 6 7 8 9 10 6 C 0.000000 7 C 1.501156 0.000000 8 C 2.502109 1.338463 0.000000 9 F 3.705863 2.297742 1.331747 0.000000 10 H 2.226464 1.092985 2.100283 2.520413 0.000000 11 N 1.526911 2.484412 3.473718 4.562178 2.895544 12 O 2.308491 3.372827 4.072084 5.238684 3.980104 13 O 2.346102 2.884236 4.022101 4.875370 2.832948 14 H 1.103412 2.140608 3.263607 4.355500 2.525269 15 H 2.304268 3.457204 3.824427 5.131773 4.381531 16 H 3.532626 3.904793 3.409892 4.508536 4.997008 17 H 6.162704 5.596800 4.346912 4.435170 6.443070 18 H 5.225969 5.004967 3.989745 4.522429 5.973367 19 H 5.309967 5.100185 4.070660 4.608196 6.087238 11 12 13 14 15 11 N 0.000000 12 O 1.220351 0.000000 13 O 1.211923 2.192658 0.000000 14 H 2.145060 3.003696 2.663624 0.000000 15 H 3.152799 3.045088 4.264254 2.494329 0.000000 16 H 4.254306 3.902649 5.402006 4.286705 2.505141 17 H 6.951416 6.848936 7.827690 6.999981 5.949032 18 H 5.762359 5.425930 6.736979 6.161302 4.853718 19 H 6.252900 6.091103 7.276894 6.014896 4.558451 16 17 18 19 16 H 0.000000 17 H 3.657184 0.000000 18 H 2.403961 1.787767 0.000000 19 H 2.365229 1.787984 1.823024 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449499 -1.099899 -0.464898 2 8 0 -2.663763 0.073040 -0.262640 3 6 0 -1.372247 -0.033732 0.091222 4 6 0 -0.748448 -1.228311 0.379455 5 6 0 0.556779 -1.239252 0.982817 6 6 0 1.467781 0.004789 0.789687 7 6 0 0.646733 1.217091 0.458518 8 6 0 -0.652060 1.164099 0.139436 9 9 0 -1.288387 2.298721 -0.145641 10 1 0 1.155174 2.184612 0.461379 11 7 0 2.478533 -0.268930 -0.321581 12 8 0 2.380266 -1.380349 -0.815896 13 8 0 3.264716 0.613315 -0.590500 14 1 0 2.024298 0.179264 1.726364 15 1 0 0.808313 -1.998575 1.717742 16 1 0 -1.264550 -2.185284 0.323430 17 1 0 -4.439951 -0.754260 -0.791916 18 1 0 -3.016278 -1.729679 -1.258628 19 1 0 -3.565234 -1.658814 0.478335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7084585 0.6252161 0.5073319 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 708.1926093674 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 2.79D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 0.003350 0.000736 -0.001211 Ang= 0.42 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -650.967886178 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0039 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 -0.004886406 -0.000163782 -0.025272705 2 8 0.036307274 0.000362032 0.033309516 3 6 -0.051665882 0.014404021 -0.040640724 4 6 0.082934085 -0.023855002 0.005952236 5 6 -0.058036340 0.016968004 -0.003013381 6 6 -0.019651789 -0.039954281 -0.026536984 7 6 0.007350540 0.006585145 0.013524214 8 6 -0.007258092 -0.000696149 0.044144018 9 9 0.000814727 -0.001485189 -0.006605315 10 1 0.000190745 0.003500570 -0.006207608 11 7 0.008080176 0.006750720 0.003855103 12 8 0.001588857 0.004446556 0.005199795 13 8 -0.001050496 -0.004821766 -0.010865676 14 1 -0.000306116 0.008714108 -0.000284277 15 1 0.007540484 0.015809654 -0.003985790 16 1 -0.005182857 -0.006254690 0.005188810 17 1 0.007011404 -0.000496220 0.005381218 18 1 -0.002178275 -0.006497518 0.003556407 19 1 -0.001602040 0.006683790 0.003301142 ------------------------------------------------------------------- Cartesian Forces: Max 0.082934085 RMS 0.020874849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059477142 RMS 0.010607789 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.37D-02 DEPred=-4.06D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0418D+00 Trust test= 1.08D+00 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00268 0.00653 0.01470 Eigenvalues --- 0.01505 0.01538 0.01643 0.01943 0.02551 Eigenvalues --- 0.02695 0.02778 0.05233 0.06087 0.06429 Eigenvalues --- 0.10120 0.10746 0.14853 0.15480 0.15893 Eigenvalues --- 0.15980 0.16000 0.16013 0.16077 0.19361 Eigenvalues --- 0.20602 0.22411 0.24449 0.24667 0.24998 Eigenvalues --- 0.25000 0.25000 0.25427 0.27662 0.30707 Eigenvalues --- 0.30910 0.31962 0.31986 0.32019 0.32198 Eigenvalues --- 0.33295 0.33772 0.34658 0.42857 0.45964 Eigenvalues --- 0.52109 0.53001 0.56303 0.60118 0.94223 Eigenvalues --- 0.95879 RFO step: Lambda=-1.27543672D-02 EMin= 2.30017144D-03 Quartic linear search produced a step of 1.05291. Iteration 1 RMS(Cart)= 0.07544367 RMS(Int)= 0.02559509 Iteration 2 RMS(Cart)= 0.02158874 RMS(Int)= 0.00245201 Iteration 3 RMS(Cart)= 0.00079415 RMS(Int)= 0.00229663 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00229663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69515 0.01305 0.02405 0.02049 0.04454 2.73969 R2 2.07647 -0.00823 -0.03272 0.00589 -0.02683 2.04964 R3 2.08240 -0.00753 -0.02778 0.00172 -0.02606 2.05633 R4 2.08339 -0.00748 -0.02713 0.00087 -0.02626 2.05713 R5 2.53859 -0.04014 -0.07495 -0.04431 -0.11926 2.41933 R6 2.60427 0.02759 0.05965 0.01503 0.07270 2.67698 R7 2.64278 0.03219 0.09316 -0.01820 0.07370 2.71647 R8 2.71739 -0.05948 -0.20879 -0.03919 -0.24901 2.46838 R9 2.05737 -0.00522 -0.02263 0.00791 -0.01472 2.04265 R10 2.93660 -0.01966 -0.07290 -0.03463 -0.10595 2.83065 R11 2.05273 -0.00253 -0.01043 0.00321 -0.00722 2.04551 R12 2.83677 -0.00247 -0.01256 -0.00618 -0.01688 2.81990 R13 2.88544 0.00947 0.02094 0.02343 0.04437 2.92981 R14 2.08515 -0.00630 -0.02438 0.00337 -0.02101 2.06414 R15 2.52933 -0.00351 -0.01187 0.00625 -0.00501 2.52431 R16 2.06544 -0.00572 -0.02131 0.00259 -0.01872 2.04672 R17 2.51664 -0.00359 0.00445 -0.01844 -0.01399 2.50264 R18 2.30613 -0.00224 0.00210 -0.00757 -0.00547 2.30066 R19 2.29020 -0.01193 -0.02197 0.00588 -0.01609 2.27411 A1 1.85470 -0.00417 -0.02731 0.01118 -0.01623 1.83847 A2 1.93433 -0.00061 0.00926 -0.02763 -0.01858 1.91574 A3 1.93204 -0.00048 0.00814 -0.02396 -0.01604 1.91600 A4 1.89629 0.00278 0.00837 0.01723 0.02550 1.92178 A5 1.89596 0.00250 0.00702 0.01643 0.02334 1.91930 A6 1.94742 -0.00006 -0.00644 0.00870 0.00195 1.94937 A7 2.09630 0.00757 0.01263 0.03480 0.04742 2.14373 A8 2.16417 0.00480 -0.00016 0.01895 0.02022 2.18439 A9 2.02206 -0.00381 -0.02801 0.00375 -0.02270 1.99935 A10 2.09686 -0.00097 0.02843 -0.02198 0.00141 2.09827 A11 2.10042 -0.00329 -0.01709 0.01961 -0.00238 2.09804 A12 2.13719 -0.00121 0.01506 -0.05627 -0.03967 2.09752 A13 2.03218 0.00498 0.00544 0.04089 0.04821 2.08039 A14 2.06449 0.01319 0.03852 0.03251 0.06644 2.13093 A15 2.09368 -0.00453 -0.02187 0.02359 -0.00428 2.08940 A16 2.10359 -0.00766 -0.00972 -0.02572 -0.04132 2.06227 A17 1.93188 0.01445 0.06842 -0.00181 0.06663 1.99851 A18 1.91241 -0.00678 -0.03538 0.01612 -0.01536 1.89705 A19 1.89311 0.00067 0.00738 0.02829 0.02895 1.92206 A20 1.92438 -0.00569 -0.02612 -0.01991 -0.04847 1.87591 A21 1.91286 -0.00123 0.00364 0.02323 0.02292 1.93578 A22 1.88840 -0.00169 -0.01726 -0.04610 -0.06302 1.82538 A23 2.15478 -0.00946 -0.05181 -0.00348 -0.05407 2.10071 A24 2.04864 0.00545 0.03502 -0.00908 0.02539 2.07403 A25 2.07953 0.00400 0.01665 0.01248 0.02830 2.10783 A26 2.14342 -0.01095 -0.04508 0.01556 -0.03127 2.11215 A27 2.06723 -0.00175 0.00843 -0.03731 -0.02801 2.03922 A28 2.07254 0.01270 0.03665 0.02176 0.05926 2.13180 A29 1.98751 0.01054 0.06460 -0.03638 0.02786 2.01537 A30 2.04925 -0.00572 -0.02180 -0.00403 -0.02618 2.02307 A31 2.24637 -0.00481 -0.04283 0.04090 -0.00229 2.24408 D1 -3.09323 -0.00004 -0.00093 0.00478 0.00385 -3.08938 D2 -1.03608 0.00052 -0.00188 0.01722 0.01517 -1.02091 D3 1.13441 -0.00035 0.00219 -0.00863 -0.00628 1.12814 D4 -0.08901 -0.00050 -0.00501 -0.01511 -0.01987 -0.10888 D5 3.03725 0.00126 0.00913 0.03873 0.04760 3.08486 D6 -2.94210 -0.00296 -0.02085 -0.03116 -0.04926 -2.99136 D7 0.01803 0.00080 0.00137 0.00161 0.00219 0.02022 D8 0.21544 -0.00478 -0.03468 -0.08742 -0.12010 0.09534 D9 -3.10761 -0.00102 -0.01246 -0.05465 -0.06864 3.10693 D10 -3.12643 -0.00139 -0.00712 -0.03418 -0.03896 3.11779 D11 0.01442 -0.00103 -0.00807 -0.02296 -0.03155 -0.01713 D12 0.00047 0.00036 0.00599 0.01781 0.02506 0.02553 D13 3.14132 0.00072 0.00504 0.02903 0.03247 -3.10939 D14 -0.41976 0.00765 0.05937 0.11956 0.17646 -0.24330 D15 2.50213 0.01177 0.09078 0.26974 0.35847 2.86060 D16 2.89273 0.00467 0.03717 0.09842 0.13429 3.02703 D17 -0.46857 0.00880 0.06858 0.24859 0.31630 -0.15226 D18 0.38798 -0.00283 -0.03047 -0.08902 -0.12616 0.26183 D19 -1.73800 -0.00062 -0.02031 -0.07362 -0.09776 -1.83577 D20 2.48716 0.00486 0.01687 -0.04368 -0.02987 2.45729 D21 -2.53261 -0.00741 -0.06026 -0.24657 -0.31002 -2.84263 D22 1.62459 -0.00520 -0.05010 -0.23117 -0.28163 1.34296 D23 -0.43343 0.00028 -0.01292 -0.20123 -0.21374 -0.64717 D24 -0.19480 0.00579 0.03155 0.02955 0.05748 -0.13732 D25 2.97033 0.00593 0.04005 0.03290 0.07117 3.04151 D26 1.92414 0.00304 0.01606 0.03532 0.04785 1.97199 D27 -1.19392 0.00318 0.02456 0.03867 0.06154 -1.13237 D28 -2.28214 -0.00328 -0.01949 -0.01913 -0.04347 -2.32561 D29 0.88299 -0.00314 -0.01099 -0.01578 -0.02977 0.85322 D30 -0.00895 0.00462 0.01923 0.02933 0.04964 0.04069 D31 -3.14064 0.00450 0.02223 -0.01941 0.00391 -3.13673 D32 -2.13943 -0.00526 -0.02595 0.03394 0.00809 -2.13133 D33 1.01207 -0.00538 -0.02295 -0.01480 -0.03764 0.97443 D34 2.05200 0.00064 -0.00321 0.04571 0.04130 2.09330 D35 -1.07968 0.00052 -0.00021 -0.00303 -0.00443 -1.08412 D36 0.00599 -0.00060 -0.00561 0.00977 0.00157 0.00757 D37 -3.13486 -0.00095 -0.00466 -0.00146 -0.00620 -3.14106 D38 3.12365 -0.00072 -0.01413 0.00609 -0.01246 3.11120 D39 -0.01720 -0.00108 -0.01317 -0.00514 -0.02023 -0.03743 Item Value Threshold Converged? Maximum Force 0.059477 0.000450 NO RMS Force 0.010608 0.000300 NO Maximum Displacement 0.519535 0.001800 NO RMS Displacement 0.090548 0.001200 NO Predicted change in Energy=-3.465045D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051247 -0.024278 0.015684 2 8 0 0.130803 0.052511 1.461241 3 6 0 1.242347 0.046331 2.096446 4 6 0 2.515564 -0.159335 1.510475 5 6 0 3.569708 -0.313580 2.266237 6 6 0 3.556732 0.016732 3.727219 7 6 0 2.194182 0.188781 4.310825 8 6 0 1.117830 0.203774 3.519857 9 9 0 -0.107211 0.354737 3.999822 10 1 0 2.098477 0.335739 5.379612 11 7 0 4.327028 1.344768 3.943262 12 8 0 4.743841 1.878822 2.931702 13 8 0 4.400936 1.730824 5.080668 14 1 0 4.129040 -0.727249 4.285849 15 1 0 4.477612 -0.724164 1.843388 16 1 0 2.604939 -0.309627 0.443789 17 1 0 -1.004758 0.056692 -0.218206 18 1 0 0.597353 0.806050 -0.427514 19 1 0 0.434603 -0.984900 -0.323829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449779 0.000000 3 C 2.398598 1.280255 0.000000 4 C 2.885394 2.394658 1.416596 0.000000 5 C 4.186675 3.550789 2.361138 1.306210 0.000000 6 C 5.105448 4.107666 2.831374 2.455399 1.497913 7 C 4.804768 3.520828 2.414489 2.840146 2.514911 8 C 3.669992 2.288013 1.437496 2.474495 2.801950 9 F 4.005261 2.567564 2.353564 3.652406 4.119671 10 H 5.752607 4.393813 3.405275 3.922917 3.504174 11 N 5.965104 5.043675 3.822555 3.385584 2.477108 12 O 5.843406 5.174726 4.039324 3.337542 2.574502 13 O 6.903205 5.843888 4.660449 4.457983 3.576528 14 H 5.946164 4.957049 3.704714 3.260142 2.136072 15 H 4.839736 4.432156 3.335362 2.068693 1.082437 16 H 2.605004 2.699574 2.171322 1.080923 2.062064 17 H 1.084623 2.027328 3.226019 3.927808 5.218744 18 H 1.088165 2.086357 2.713588 2.892629 4.164704 19 H 1.088588 2.086861 2.752020 2.894240 4.121649 6 7 8 9 10 6 C 0.000000 7 C 1.492226 0.000000 8 C 2.454837 1.335810 0.000000 9 F 3.689585 2.328234 1.324342 0.000000 10 H 2.226808 1.083080 2.106601 2.601776 0.000000 11 N 1.550390 2.453658 3.432213 4.543769 2.836843 12 O 2.347223 3.355440 4.037285 5.195808 3.920627 13 O 2.341499 2.800057 3.942943 4.835828 2.708680 14 H 1.092296 2.140890 3.243598 4.381589 2.539576 15 H 2.223908 3.483642 3.867784 5.180235 4.391874 16 H 3.434142 3.920599 3.455036 4.521339 5.003533 17 H 6.031183 5.546421 4.301178 4.322752 6.406520 18 H 5.161662 5.038128 4.026832 4.505707 6.016417 19 H 5.211712 5.094473 4.080891 4.558744 6.086197 11 12 13 14 15 11 N 0.000000 12 O 1.217457 0.000000 13 O 1.203409 2.181179 0.000000 14 H 2.109459 3.000549 2.597651 0.000000 15 H 2.951716 2.833874 4.063598 2.467210 0.000000 16 H 4.236617 3.943846 5.374913 4.154361 2.374367 17 H 6.885121 6.803563 7.752568 6.874369 5.909000 18 H 5.770994 5.443210 6.757405 6.086017 4.749206 19 H 6.227872 6.113012 7.232948 5.913068 4.594641 16 17 18 19 16 H 0.000000 17 H 3.688135 0.000000 18 H 2.456483 1.781041 0.000000 19 H 2.399081 1.779840 1.801317 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.457798 -1.072326 -0.425693 2 8 0 -2.579773 0.068030 -0.250998 3 6 0 -1.345940 -0.048808 0.070026 4 6 0 -0.704981 -1.263373 0.417517 5 6 0 0.512560 -1.252088 0.890434 6 6 0 1.388498 -0.040027 0.804499 7 6 0 0.666671 1.222994 0.472113 8 6 0 -0.622637 1.192282 0.124079 9 9 0 -1.297167 2.291100 -0.178397 10 1 0 1.215172 2.156834 0.484451 11 7 0 2.452137 -0.272873 -0.299207 12 8 0 2.360703 -1.327639 -0.900298 13 8 0 3.233139 0.625667 -0.474863 14 1 0 1.966637 0.071864 1.724469 15 1 0 0.901101 -2.128556 1.392939 16 1 0 -1.258201 -2.191943 0.407537 17 1 0 -4.407892 -0.656800 -0.743601 18 1 0 -3.059607 -1.728560 -1.196993 19 1 0 -3.578465 -1.593017 0.522645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7288412 0.6411751 0.5168515 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 714.5773008340 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= 1.93D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999969 -0.007828 0.000342 0.000721 Ang= -0.90 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) = -650.994427784 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0031 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 -0.001168950 -0.000839272 -0.008817403 2 8 -0.001558880 0.003033829 0.001844233 3 6 -0.012836415 0.003969546 -0.000414755 4 6 -0.023951105 -0.004224773 -0.033202021 5 6 0.035740778 -0.003605648 0.029547658 6 6 -0.008877896 -0.014627523 -0.005801090 7 6 0.003937843 0.002183349 0.002974816 8 6 -0.001162933 -0.001529173 0.008202992 9 9 0.000997328 -0.000147457 -0.001262591 10 1 0.000136180 0.001576095 0.000014949 11 7 0.002445682 0.007745770 -0.005219744 12 8 0.001963280 0.000554269 0.004883484 13 8 0.002825739 0.000120795 0.002650245 14 1 0.000069956 0.000335356 0.002478396 15 1 0.004333804 0.007735933 0.000164803 16 1 -0.003681404 -0.002371318 -0.000851870 17 1 -0.000467227 0.000164432 0.001769917 18 1 0.000704805 0.000260442 0.000442039 19 1 0.000549415 -0.000334651 0.000595940 ------------------------------------------------------------------- Cartesian Forces: Max 0.035740778 RMS 0.009186691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046766210 RMS 0.005864761 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.65D-02 DEPred=-3.47D-02 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 8.50D-01 DXNew= 8.4853D-01 2.5496D+00 Trust test= 7.66D-01 RLast= 8.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00281 0.00485 0.01381 Eigenvalues --- 0.01505 0.01520 0.01556 0.01942 0.02568 Eigenvalues --- 0.02688 0.02781 0.04702 0.06216 0.06745 Eigenvalues --- 0.10346 0.10872 0.14902 0.15926 0.15982 Eigenvalues --- 0.15994 0.16000 0.16094 0.16415 0.19342 Eigenvalues --- 0.21266 0.22935 0.24471 0.24731 0.24979 Eigenvalues --- 0.25000 0.25001 0.26462 0.29570 0.30872 Eigenvalues --- 0.31941 0.31976 0.32008 0.32080 0.33269 Eigenvalues --- 0.33695 0.34638 0.39391 0.42567 0.45111 Eigenvalues --- 0.51918 0.53187 0.56664 0.60187 0.94248 Eigenvalues --- 0.95954 RFO step: Lambda=-1.43949539D-02 EMin= 2.29766169D-03 Quartic linear search produced a step of -0.03090. Iteration 1 RMS(Cart)= 0.08977363 RMS(Int)= 0.00719118 Iteration 2 RMS(Cart)= 0.00748350 RMS(Int)= 0.00107951 Iteration 3 RMS(Cart)= 0.00008234 RMS(Int)= 0.00107625 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00107625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73969 0.00605 -0.00138 0.01420 0.01282 2.75251 R2 2.04964 0.00009 0.00083 -0.00331 -0.00248 2.04716 R3 2.05633 0.00037 0.00081 -0.00210 -0.00129 2.05504 R4 2.05713 0.00030 0.00081 -0.00221 -0.00140 2.05573 R5 2.41933 0.00376 0.00369 -0.00147 0.00221 2.42155 R6 2.67698 0.01210 -0.00225 0.02599 0.02382 2.70080 R7 2.71647 0.00949 -0.00228 0.02376 0.02209 2.73856 R8 2.46838 0.04677 0.00770 0.11210 0.11926 2.58764 R9 2.04265 0.00087 0.00045 -0.00024 0.00021 2.04286 R10 2.83065 -0.00173 0.00327 -0.01642 -0.01381 2.81684 R11 2.04551 0.00064 0.00022 0.00043 0.00065 2.04616 R12 2.81990 0.00101 0.00052 -0.00247 -0.00195 2.81795 R13 2.92981 0.01113 -0.00137 0.03219 0.03081 2.96063 R14 2.06414 0.00108 0.00065 0.00010 0.00075 2.06489 R15 2.52431 0.00579 0.00015 0.00622 0.00694 2.53126 R16 2.04672 0.00022 0.00058 -0.00175 -0.00118 2.04555 R17 2.50264 -0.00140 0.00043 -0.00177 -0.00134 2.50131 R18 2.30066 -0.00314 0.00017 -0.00267 -0.00250 2.29816 R19 2.27411 0.00272 0.00050 0.00063 0.00113 2.27524 A1 1.83847 -0.00244 0.00050 -0.01579 -0.01530 1.82316 A2 1.91574 -0.00045 0.00057 -0.00124 -0.00067 1.91507 A3 1.91600 -0.00065 0.00050 -0.00241 -0.00192 1.91408 A4 1.92178 0.00140 -0.00079 0.00843 0.00763 1.92941 A5 1.91930 0.00139 -0.00072 0.00799 0.00725 1.92654 A6 1.94937 0.00057 -0.00006 0.00202 0.00196 1.95133 A7 2.14373 0.00203 -0.00147 0.00857 0.00711 2.15083 A8 2.18439 0.00015 -0.00063 -0.00341 -0.00361 2.18078 A9 1.99935 0.00357 0.00070 0.00388 0.00506 2.00441 A10 2.09827 -0.00370 -0.00004 -0.00087 -0.00181 2.09645 A11 2.09804 -0.00547 0.00007 -0.00973 -0.01243 2.08561 A12 2.09752 -0.00046 0.00123 -0.00767 -0.00610 2.09142 A13 2.08039 0.00615 -0.00149 0.02527 0.02418 2.10457 A14 2.13093 -0.00184 -0.00205 0.00255 -0.00313 2.12780 A15 2.08940 0.00353 0.00013 0.01286 0.01361 2.10301 A16 2.06227 -0.00168 0.00128 -0.01265 -0.01073 2.05154 A17 1.99851 0.00218 -0.00206 0.02556 0.02201 2.02052 A18 1.89705 0.00148 0.00047 -0.00036 0.00005 1.89710 A19 1.92206 0.00001 -0.00089 0.01436 0.01410 1.93616 A20 1.87591 -0.00199 0.00150 -0.01416 -0.01211 1.86380 A21 1.93578 0.00009 -0.00071 0.00592 0.00502 1.94079 A22 1.82538 -0.00219 0.00195 -0.03833 -0.03667 1.78871 A23 2.10071 0.00463 0.00167 0.00489 0.00559 2.10630 A24 2.07403 -0.00235 -0.00078 -0.00174 -0.00215 2.07188 A25 2.10783 -0.00229 -0.00087 -0.00362 -0.00399 2.10384 A26 2.11215 0.00487 0.00097 0.01150 0.01211 2.12426 A27 2.03922 -0.00345 0.00087 -0.01117 -0.01014 2.02907 A28 2.13180 -0.00143 -0.00183 -0.00036 -0.00201 2.12979 A29 2.01537 0.00538 -0.00086 0.02646 0.02123 2.03659 A30 2.02307 -0.00175 0.00081 -0.00651 -0.01007 2.01300 A31 2.24408 -0.00350 0.00007 -0.01402 -0.01837 2.22571 D1 -3.08938 0.00004 -0.00012 0.00202 0.00191 -3.08747 D2 -1.02091 0.00010 -0.00047 0.00252 0.00206 -1.01885 D3 1.12814 0.00009 0.00019 0.00263 0.00280 1.13094 D4 -0.10888 0.00078 0.00061 0.01200 0.01233 -0.09654 D5 3.08486 0.00043 -0.00147 0.02116 0.01997 3.10483 D6 -2.99136 -0.00312 0.00152 -0.08788 -0.08573 -3.07709 D7 0.02022 -0.00075 -0.00007 -0.01564 -0.01583 0.00439 D8 0.09534 -0.00255 0.00371 -0.09741 -0.09355 0.00179 D9 3.10693 -0.00018 0.00212 -0.02517 -0.02366 3.08327 D10 3.11779 0.00043 0.00120 -0.00770 -0.00634 3.11145 D11 -0.01713 0.00005 0.00098 -0.00301 -0.00135 -0.01848 D12 0.02553 -0.00001 -0.00077 0.00107 0.00097 0.02650 D13 -3.10939 -0.00039 -0.00100 0.00576 0.00596 -3.10343 D14 -0.24330 0.00395 -0.00545 0.17280 0.16688 -0.07642 D15 2.86060 0.00419 -0.01108 0.26036 0.24972 3.11032 D16 3.02703 0.00208 -0.00415 0.10367 0.09872 3.12575 D17 -0.15226 0.00233 -0.00977 0.19124 0.18156 0.02930 D18 0.26183 -0.00315 0.00390 -0.14743 -0.14364 0.11818 D19 -1.83577 -0.00310 0.00302 -0.14583 -0.14268 -1.97845 D20 2.45729 -0.00132 0.00092 -0.10763 -0.10647 2.35082 D21 -2.84263 -0.00350 0.00958 -0.23421 -0.22465 -3.06728 D22 1.34296 -0.00345 0.00870 -0.23261 -0.22369 1.11927 D23 -0.64717 -0.00167 0.00661 -0.19441 -0.18748 -0.83464 D24 -0.13732 0.00031 -0.00178 0.04922 0.04842 -0.08889 D25 3.04151 0.00061 -0.00220 0.06368 0.06263 3.10414 D26 1.97199 0.00215 -0.00148 0.05492 0.05373 2.02572 D27 -1.13237 0.00245 -0.00190 0.06938 0.06795 -1.06443 D28 -2.32561 -0.00150 0.00134 0.00459 0.00637 -2.31923 D29 0.85322 -0.00121 0.00092 0.01905 0.02058 0.87380 D30 0.04069 -0.00038 -0.00153 -0.05736 -0.05948 -0.01879 D31 -3.13673 0.00277 -0.00012 0.10170 0.10062 -3.03611 D32 -2.13133 -0.00270 -0.00025 -0.07949 -0.07877 -2.21011 D33 0.97443 0.00045 0.00116 0.07957 0.08133 1.05577 D34 2.09330 -0.00080 -0.00128 -0.06078 -0.06189 2.03141 D35 -1.08412 0.00235 0.00014 0.09828 0.09822 -0.98590 D36 0.00757 -0.00033 -0.00005 0.01195 0.01343 0.02100 D37 -3.14106 0.00006 0.00019 0.00697 0.00814 -3.13293 D38 3.11120 -0.00063 0.00038 -0.00274 -0.00099 3.11020 D39 -0.03743 -0.00024 0.00063 -0.00772 -0.00629 -0.04372 Item Value Threshold Converged? Maximum Force 0.046766 0.000450 NO RMS Force 0.005865 0.000300 NO Maximum Displacement 0.469943 0.001800 NO RMS Displacement 0.091220 0.001200 NO Predicted change in Energy=-1.012609D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000129 -0.064706 -0.009738 2 8 0 0.101594 0.060472 1.437867 3 6 0 1.217814 0.048314 2.067119 4 6 0 2.492154 -0.198747 1.469097 5 6 0 3.607786 -0.260571 2.260661 6 6 0 3.552035 0.017232 3.724088 7 6 0 2.188393 0.210521 4.295733 8 6 0 1.110840 0.233783 3.500401 9 9 0 -0.110481 0.413163 3.978113 10 1 0 2.090063 0.380024 5.360306 11 7 0 4.355729 1.329779 4.017064 12 8 0 4.884392 1.870619 3.064705 13 8 0 4.484727 1.605788 5.181887 14 1 0 4.113103 -0.733647 4.285655 15 1 0 4.576986 -0.475481 1.828364 16 1 0 2.559841 -0.390114 0.407291 17 1 0 -1.058417 0.039321 -0.216540 18 1 0 0.562463 0.733867 -0.487637 19 1 0 0.351381 -1.046989 -0.317910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.456564 0.000000 3 C 2.410290 1.281427 0.000000 4 C 2.901102 2.404776 1.429200 0.000000 5 C 4.267332 3.615722 2.417609 1.369318 0.000000 6 C 5.154225 4.139350 2.862708 2.500996 1.490605 7 C 4.837609 3.541842 2.436197 2.872220 2.525495 8 C 3.693836 2.302751 1.449185 2.494255 2.831268 9 F 4.017896 2.573367 2.355712 3.666511 4.150791 10 H 5.779624 4.409268 3.422853 3.954511 3.510220 11 N 6.093704 5.134303 3.910364 3.507341 2.484670 12 O 6.087383 5.366414 4.214234 3.542746 2.611165 13 O 7.060981 5.968043 4.774957 4.583831 3.575735 14 H 5.984694 4.983245 3.730424 3.293417 2.140035 15 H 4.949479 4.524253 3.408137 2.133584 1.082781 16 H 2.614049 2.703348 2.179056 1.081034 2.133061 17 H 1.083310 2.020677 3.224346 3.937588 5.291494 18 H 1.087482 2.091274 2.725114 2.902117 4.220905 19 H 1.087847 2.090842 2.763831 2.914758 4.227488 6 7 8 9 10 6 C 0.000000 7 C 1.491193 0.000000 8 C 2.460967 1.339483 0.000000 9 F 3.692602 2.329542 1.323635 0.000000 10 H 2.224002 1.082457 2.107014 2.598835 0.000000 11 N 1.566697 2.455146 3.463734 4.559466 2.799924 12 O 2.375922 3.397024 4.136274 5.282731 3.911513 13 O 2.349170 2.829344 4.011596 4.897689 2.696061 14 H 1.092691 2.143843 3.250558 4.387301 2.547122 15 H 2.210670 3.501983 3.913174 5.232920 4.403554 16 H 3.485904 3.952053 3.472201 4.530634 5.034497 17 H 6.065089 5.561627 4.308032 4.316649 6.413284 18 H 5.214377 5.079190 4.056507 4.527541 6.054519 19 H 5.264456 5.122660 4.098372 4.560831 6.107497 11 12 13 14 15 11 N 0.000000 12 O 1.216134 0.000000 13 O 1.204007 2.170790 0.000000 14 H 2.094930 2.977886 2.532645 0.000000 15 H 2.845756 2.669687 3.947950 2.513984 0.000000 16 H 4.383345 4.192411 5.521375 4.191939 2.468929 17 H 6.992973 7.031160 7.894509 6.900135 6.017011 18 H 5.919148 5.708801 6.948949 6.127394 4.789862 19 H 6.362062 6.364174 7.373570 5.953280 4.773767 16 17 18 19 16 H 0.000000 17 H 3.696669 0.000000 18 H 2.460436 1.784136 0.000000 19 H 2.415511 1.782660 1.801336 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.546045 -1.046864 -0.393300 2 8 0 -2.631951 0.077675 -0.246939 3 6 0 -1.396205 -0.057636 0.063994 4 6 0 -0.771465 -1.293518 0.417418 5 6 0 0.541990 -1.298549 0.804512 6 6 0 1.375841 -0.063263 0.778711 7 6 0 0.652448 1.200575 0.457663 8 6 0 -0.641967 1.178802 0.113816 9 9 0 -1.307376 2.283117 -0.185731 10 1 0 1.205205 2.131255 0.460656 11 7 0 2.492548 -0.233753 -0.306847 12 8 0 2.514753 -1.291737 -0.906145 13 8 0 3.307541 0.651382 -0.351076 14 1 0 1.955075 0.036073 1.699904 15 1 0 1.023182 -2.221334 1.103406 16 1 0 -1.352333 -2.205134 0.430890 17 1 0 -4.479296 -0.597355 -0.710387 18 1 0 -3.171982 -1.727231 -1.154742 19 1 0 -3.671636 -1.543905 0.566173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7653984 0.6139150 0.4970261 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 708.4634655345 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= 1.57D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999967 -0.007734 0.002410 -0.001163 Ang= -0.94 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -650.999724788 A.U. after 13 cycles NFock= 13 Conv=0.93D-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 -0.000658438 -0.000958692 -0.003993358 2 8 -0.000447298 0.004367923 0.001646928 3 6 -0.001553244 -0.005844860 0.001953345 4 6 0.019057954 -0.004695708 0.012101664 5 6 -0.017623856 0.005123341 -0.009832484 6 6 -0.012531477 -0.000131260 -0.007051172 7 6 0.001866423 0.000980538 -0.001803101 8 6 0.000920323 -0.001511826 0.001545432 9 9 0.000822246 0.000375677 -0.000694724 10 1 0.000070949 0.000146074 0.000618144 11 7 0.024346776 -0.001289394 0.000266986 12 8 -0.007642006 0.000798214 0.000476485 13 8 -0.006536326 0.002801711 0.003367134 14 1 -0.000183721 -0.001383412 0.000717000 15 1 -0.000468412 0.000498646 -0.000505367 16 1 0.000292559 0.000593046 0.000220061 17 1 -0.000876585 0.000160136 0.000183252 18 1 0.000676768 0.000683337 0.000317094 19 1 0.000467365 -0.000713491 0.000466682 ------------------------------------------------------------------- Cartesian Forces: Max 0.024346776 RMS 0.005906816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021307991 RMS 0.002973822 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.30D-03 DEPred=-1.01D-02 R= 5.23D-01 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 1.4270D+00 1.9315D+00 Trust test= 5.23D-01 RLast= 6.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00269 0.00357 0.00739 0.01448 Eigenvalues --- 0.01469 0.01505 0.01655 0.01935 0.02610 Eigenvalues --- 0.02642 0.02782 0.04562 0.05853 0.06993 Eigenvalues --- 0.10368 0.10954 0.14529 0.15964 0.15982 Eigenvalues --- 0.15997 0.16000 0.16108 0.16791 0.19526 Eigenvalues --- 0.20880 0.23000 0.24487 0.24751 0.24919 Eigenvalues --- 0.24989 0.25000 0.26624 0.28880 0.30886 Eigenvalues --- 0.31963 0.31986 0.32017 0.32248 0.33299 Eigenvalues --- 0.33765 0.34651 0.40349 0.43491 0.45842 Eigenvalues --- 0.50586 0.53416 0.56581 0.60140 0.94182 Eigenvalues --- 0.95806 RFO step: Lambda=-8.05125007D-03 EMin= 2.30069873D-03 Quartic linear search produced a step of -0.19397. Iteration 1 RMS(Cart)= 0.06341753 RMS(Int)= 0.01990403 Iteration 2 RMS(Cart)= 0.02000774 RMS(Int)= 0.00881336 Iteration 3 RMS(Cart)= 0.00083670 RMS(Int)= 0.00876420 Iteration 4 RMS(Cart)= 0.00002863 RMS(Int)= 0.00876418 Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00876418 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00876418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75251 0.00310 -0.00249 0.01794 0.01545 2.76796 R2 2.04716 0.00084 0.00048 -0.00008 0.00040 2.04756 R3 2.05504 0.00071 0.00025 0.00076 0.00101 2.05605 R4 2.05573 0.00066 0.00027 0.00053 0.00080 2.05653 R5 2.42155 0.00144 -0.00043 0.00485 0.00442 2.42597 R6 2.70080 0.00161 -0.00462 0.02572 0.02135 2.72215 R7 2.73856 -0.00061 -0.00428 0.02122 0.01735 2.75591 R8 2.58764 -0.02131 -0.02313 0.06711 0.04382 2.63146 R9 2.04286 -0.00030 -0.00004 -0.00014 -0.00018 2.04268 R10 2.81684 -0.00189 0.00268 -0.01858 -0.01631 2.80052 R11 2.04616 -0.00032 -0.00013 0.00012 -0.00001 2.04615 R12 2.81795 -0.00310 0.00038 -0.00866 -0.00852 2.80942 R13 2.96063 0.00792 -0.00598 0.04932 0.04334 3.00397 R14 2.06489 0.00122 -0.00014 0.00391 0.00377 2.06866 R15 2.53126 -0.00216 -0.00135 0.00460 0.00342 2.53468 R16 2.04555 0.00062 0.00023 0.00050 0.00072 2.04627 R17 2.50131 -0.00096 0.00026 -0.00255 -0.00229 2.49901 R18 2.29816 -0.00334 0.00048 -0.00512 -0.00463 2.29353 R19 2.27524 0.00320 -0.00022 0.00362 0.00340 2.27865 A1 1.82316 -0.00015 0.00297 -0.01442 -0.01147 1.81169 A2 1.91507 -0.00088 0.00013 -0.00514 -0.00503 1.91004 A3 1.91408 -0.00087 0.00037 -0.00621 -0.00587 1.90821 A4 1.92941 0.00060 -0.00148 0.01016 0.00865 1.93806 A5 1.92654 0.00063 -0.00141 0.01005 0.00861 1.93516 A6 1.95133 0.00059 -0.00038 0.00414 0.00373 1.95506 A7 2.15083 -0.00042 -0.00138 0.00553 0.00415 2.15498 A8 2.18078 0.00025 0.00070 -0.00155 -0.00115 2.17963 A9 2.00441 0.00103 -0.00098 0.01007 0.00878 2.01319 A10 2.09645 -0.00118 0.00035 -0.00618 -0.00617 2.09029 A11 2.08561 0.00140 0.00241 -0.01113 -0.01008 2.07553 A12 2.09142 -0.00047 0.00118 -0.00585 -0.00519 2.08623 A13 2.10457 -0.00088 -0.00469 0.02192 0.01668 2.12125 A14 2.12780 0.00287 0.00061 0.00161 0.00026 2.12806 A15 2.10301 -0.00200 -0.00264 0.00964 0.00688 2.10989 A16 2.05154 -0.00084 0.00208 -0.00884 -0.00682 2.04472 A17 2.02052 0.00007 -0.00427 0.01975 0.01439 2.03491 A18 1.89710 0.00115 -0.00001 0.01566 0.01577 1.91287 A19 1.93616 -0.00012 -0.00273 0.00575 0.00351 1.93966 A20 1.86380 0.00084 0.00235 0.00229 0.00437 1.86817 A21 1.94079 -0.00052 -0.00097 -0.00728 -0.00774 1.93306 A22 1.78871 -0.00151 0.00711 -0.04340 -0.03646 1.75225 A23 2.10630 -0.00156 -0.00108 0.00123 -0.00066 2.10564 A24 2.07188 0.00060 0.00042 -0.00062 0.00015 2.07203 A25 2.10384 0.00098 0.00077 -0.00005 0.00109 2.10493 A26 2.12426 -0.00154 -0.00235 0.00857 0.00609 2.13036 A27 2.02907 0.00038 0.00197 -0.00911 -0.00709 2.02199 A28 2.12979 0.00117 0.00039 0.00057 0.00103 2.13081 A29 2.03659 -0.00102 -0.00412 0.03947 -0.00959 2.02700 A30 2.01300 -0.00114 0.00195 0.00980 -0.03342 1.97958 A31 2.22571 0.00328 0.00356 0.01504 -0.03143 2.19429 D1 -3.08747 0.00006 -0.00037 0.00298 0.00261 -3.08486 D2 -1.01885 0.00025 -0.00040 0.00444 0.00404 -1.01480 D3 1.13094 -0.00018 -0.00054 0.00211 0.00156 1.13250 D4 -0.09654 0.00157 -0.00239 0.05508 0.05264 -0.04390 D5 3.10483 -0.00016 -0.00387 0.00975 0.00592 3.11075 D6 -3.07709 -0.00220 0.01663 -0.12229 -0.10520 3.10090 D7 0.00439 -0.00114 0.00307 -0.02794 -0.02517 -0.02077 D8 0.00179 -0.00031 0.01815 -0.07421 -0.05607 -0.05429 D9 3.08327 0.00075 0.00459 0.02014 0.02395 3.10722 D10 3.11145 0.00132 0.00123 0.03001 0.03133 -3.14040 D11 -0.01848 0.00114 0.00026 0.02677 0.02719 0.00871 D12 0.02650 -0.00037 -0.00019 -0.01308 -0.01297 0.01353 D13 -3.10343 -0.00055 -0.00116 -0.01632 -0.01711 -3.12054 D14 -0.07642 0.00078 -0.03237 0.16437 0.13174 0.05532 D15 3.11032 -0.00008 -0.04844 0.09997 0.05084 -3.12203 D16 3.12575 -0.00029 -0.01915 0.07029 0.05083 -3.10661 D17 0.02930 -0.00116 -0.03522 0.00588 -0.03007 -0.00077 D18 0.11818 -0.00059 0.02786 -0.16258 -0.13487 -0.01669 D19 -1.97845 -0.00260 0.02768 -0.19063 -0.16301 -2.14146 D20 2.35082 -0.00137 0.02065 -0.15057 -0.13002 2.22080 D21 -3.06728 0.00021 0.04357 -0.09955 -0.05651 -3.12380 D22 1.11927 -0.00179 0.04339 -0.12759 -0.08465 1.03462 D23 -0.83464 -0.00056 0.03636 -0.08753 -0.05166 -0.88630 D24 -0.08889 0.00026 -0.00939 0.07334 0.06379 -0.02510 D25 3.10414 -0.00020 -0.01215 0.06096 0.04892 -3.13013 D26 2.02572 0.00241 -0.01042 0.10788 0.09726 2.12298 D27 -1.06443 0.00195 -0.01318 0.09550 0.08238 -0.98204 D28 -2.31923 0.00084 -0.00124 0.05479 0.05344 -2.26580 D29 0.87380 0.00038 -0.00399 0.04242 0.03856 0.91236 D30 -0.01879 0.00501 0.01154 0.27026 0.27489 0.25609 D31 -3.03611 -0.00403 -0.01952 -0.23533 -0.24860 2.99848 D32 -2.21011 0.00369 0.01528 0.23511 0.24426 -1.96585 D33 1.05577 -0.00536 -0.01578 -0.27047 -0.27922 0.77654 D34 2.03141 0.00461 0.01200 0.26192 0.26723 2.29865 D35 -0.98590 -0.00443 -0.01905 -0.24366 -0.25625 -1.24215 D36 0.02100 0.00044 -0.00261 0.00748 0.00529 0.02629 D37 -3.13293 0.00062 -0.00158 0.01085 0.00964 -3.12329 D38 3.11020 0.00089 0.00019 0.02006 0.02042 3.13063 D39 -0.04372 0.00107 0.00122 0.02343 0.02477 -0.01896 Item Value Threshold Converged? Maximum Force 0.021308 0.000450 NO RMS Force 0.002974 0.000300 NO Maximum Displacement 0.262698 0.001800 NO RMS Displacement 0.069927 0.001200 NO Predicted change in Energy=-6.757499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024046 -0.076915 -0.019630 2 8 0 0.098226 0.085834 1.430898 3 6 0 1.217110 0.029912 2.057820 4 6 0 2.491221 -0.248348 1.446062 5 6 0 3.636583 -0.230599 2.237838 6 6 0 3.574587 -0.002325 3.700811 7 6 0 2.225841 0.229649 4.281582 8 6 0 1.138718 0.256196 3.496390 9 9 0 -0.071626 0.480338 3.979740 10 1 0 2.141755 0.410942 5.345822 11 7 0 4.468719 1.255325 4.082621 12 8 0 4.809407 1.968546 3.161605 13 8 0 4.345713 1.599779 5.231618 14 1 0 4.101219 -0.791998 4.246168 15 1 0 4.612571 -0.417386 1.807766 16 1 0 2.540595 -0.447076 0.384696 17 1 0 -1.078323 0.085222 -0.209979 18 1 0 0.583390 0.673912 -0.520687 19 1 0 0.268615 -1.088380 -0.294614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464741 0.000000 3 C 2.422329 1.283767 0.000000 4 C 2.916198 2.416264 1.440498 0.000000 5 C 4.303485 3.642973 2.440107 1.392508 0.000000 6 C 5.176621 4.152754 2.873702 2.513584 1.481973 7 C 4.863784 3.560032 2.450011 2.887747 2.525651 8 C 3.718249 2.319031 1.458367 2.507524 2.839059 9 F 4.038285 2.584778 2.357435 3.676777 4.158181 10 H 5.806614 4.428130 3.436730 3.970506 3.507941 11 N 6.228022 5.244096 4.021743 3.622564 2.510705 12 O 6.137299 5.360520 4.228622 3.637540 2.658026 13 O 7.034323 5.897342 4.725001 4.602733 3.579925 14 H 5.977139 4.971950 3.712477 3.275400 2.136457 15 H 4.995349 4.557913 3.433913 2.158594 1.082776 16 H 2.622572 2.709925 2.185972 1.080938 2.163836 17 H 1.083522 2.019095 3.227225 3.949098 5.321831 18 H 1.088016 2.095209 2.732221 2.891104 4.213026 19 H 1.088268 2.094088 2.772033 2.945434 4.300269 6 7 8 9 10 6 C 0.000000 7 C 1.486682 0.000000 8 C 2.458065 1.341294 0.000000 9 F 3.688582 2.330732 1.322422 0.000000 10 H 2.220328 1.082841 2.109604 2.601933 0.000000 11 N 1.589633 2.474287 3.525739 4.607160 2.779104 12 O 2.387437 3.309520 4.064257 5.168036 3.783292 13 O 2.346218 2.696976 3.886007 4.725805 2.506752 14 H 1.094686 2.135897 3.230680 4.370636 2.548685 15 H 2.198478 3.497843 3.920819 5.240714 4.394189 16 H 3.501937 3.967713 3.484607 4.539618 5.050548 17 H 6.078776 5.577856 4.322229 4.327042 6.429768 18 H 5.217816 5.094782 4.076736 4.551961 6.075654 19 H 5.298339 5.148739 4.115419 4.565823 6.129530 11 12 13 14 15 11 N 0.000000 12 O 1.213681 0.000000 13 O 1.205808 2.153126 0.000000 14 H 2.086464 3.049330 2.598362 0.000000 15 H 2.827299 2.750327 3.982829 2.519449 0.000000 16 H 4.504495 4.323651 5.562438 4.179173 2.513781 17 H 7.110922 7.041296 7.831029 6.888716 6.058892 18 H 6.051798 5.752788 6.935511 6.103025 4.779845 19 H 6.503384 6.473719 7.374834 5.949403 4.872390 16 17 18 19 16 H 0.000000 17 H 3.705879 0.000000 18 H 2.430428 1.790080 0.000000 19 H 2.456548 1.788503 1.804401 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.601433 -0.964665 -0.405694 2 8 0 -2.637405 0.128535 -0.260671 3 6 0 -1.414171 -0.047598 0.086799 4 6 0 -0.830298 -1.318749 0.430750 5 6 0 0.525565 -1.374521 0.743171 6 6 0 1.367734 -0.156379 0.799071 7 6 0 0.696499 1.131821 0.482515 8 6 0 -0.599297 1.160813 0.137349 9 9 0 -1.219456 2.287748 -0.169602 10 1 0 1.282175 2.042386 0.502480 11 7 0 2.588445 -0.305382 -0.208199 12 8 0 2.499882 -1.196366 -1.027544 13 8 0 3.231024 0.706957 -0.335627 14 1 0 1.904070 -0.090683 1.751104 15 1 0 1.001155 -2.315774 0.988650 16 1 0 -1.445744 -2.207339 0.422947 17 1 0 -4.499012 -0.472394 -0.760719 18 1 0 -3.231573 -1.678715 -1.138575 19 1 0 -3.770688 -1.426881 0.564891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7663245 0.6108469 0.4977905 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 707.0750664948 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= 1.50D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999839 -0.016702 0.000106 0.006620 Ang= -2.06 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) = -650.990780325 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0037 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 0.000448607 -0.000361971 0.000476117 2 8 0.001954570 0.001627064 0.002818163 3 6 0.006054095 -0.003195326 0.000786475 4 6 0.026096258 0.003140409 0.026596709 5 6 -0.031966717 -0.004627096 -0.019340861 6 6 0.005901501 -0.005200931 -0.002218882 7 6 0.000455700 0.001675410 -0.002744080 8 6 0.001316484 -0.002822193 -0.004703078 9 9 0.000385366 -0.000201418 0.000274048 10 1 -0.000051069 0.000126250 -0.000280826 11 7 -0.046567206 0.037242874 -0.005548327 12 8 0.018791040 -0.011833344 -0.005558974 13 8 0.019071988 -0.011339515 0.012994969 14 1 -0.002724915 -0.005794581 -0.001630216 15 1 -0.000832694 0.001209536 -0.002222255 16 1 0.002006379 0.000289306 0.000704408 17 1 -0.000372682 0.000002680 -0.000798483 18 1 -0.000020545 0.000329731 0.000123449 19 1 0.000053841 -0.000266886 0.000271641 ------------------------------------------------------------------- Cartesian Forces: Max 0.046567206 RMS 0.011709602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041071847 RMS 0.006453011 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 8.94D-03 DEPred=-6.76D-03 R=-1.32D+00 Trust test=-1.32D+00 RLast= 7.54D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00329 0.00512 0.01371 0.01437 Eigenvalues --- 0.01505 0.01572 0.01918 0.02419 0.02623 Eigenvalues --- 0.02776 0.04126 0.05673 0.07107 0.08048 Eigenvalues --- 0.10424 0.11028 0.14469 0.15946 0.15985 Eigenvalues --- 0.15992 0.16000 0.16102 0.17081 0.19584 Eigenvalues --- 0.20598 0.22889 0.24327 0.24719 0.24892 Eigenvalues --- 0.25003 0.25051 0.25767 0.27748 0.30874 Eigenvalues --- 0.31325 0.31969 0.31999 0.32029 0.33100 Eigenvalues --- 0.33499 0.34502 0.34985 0.40780 0.44801 Eigenvalues --- 0.50879 0.53096 0.56443 0.60137 0.94046 Eigenvalues --- 0.95606 RFO step: Lambda=-5.94380341D-03 EMin= 2.30218224D-03 Quartic linear search produced a step of -0.75002. Iteration 1 RMS(Cart)= 0.07714988 RMS(Int)= 0.00971267 Iteration 2 RMS(Cart)= 0.01040223 RMS(Int)= 0.00168174 Iteration 3 RMS(Cart)= 0.00016514 RMS(Int)= 0.00167481 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00167481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76796 -0.00005 -0.01159 0.01647 0.00488 2.77284 R2 2.04756 0.00050 -0.00030 0.00292 0.00262 2.05018 R3 2.05605 0.00016 -0.00076 0.00224 0.00149 2.05754 R4 2.05653 0.00019 -0.00060 0.00196 0.00137 2.05790 R5 2.42597 -0.00315 -0.00332 -0.00441 -0.00773 2.41824 R6 2.72215 -0.00662 -0.01601 0.01257 -0.00366 2.71849 R7 2.75591 -0.00694 -0.01301 0.00542 -0.00806 2.74786 R8 2.63146 -0.04107 -0.03287 -0.10605 -0.13867 2.49279 R9 2.04268 -0.00065 0.00014 -0.00145 -0.00132 2.04136 R10 2.80052 -0.00189 0.01223 -0.02046 -0.00776 2.79276 R11 2.04615 -0.00008 0.00001 -0.00107 -0.00106 2.04509 R12 2.80942 -0.00470 0.00639 -0.01758 -0.01098 2.79844 R13 3.00397 0.00669 -0.03251 0.05171 0.01921 3.02318 R14 2.06866 0.00206 -0.00283 0.00665 0.00382 2.07248 R15 2.53468 -0.00526 -0.00257 -0.00470 -0.00752 2.52716 R16 2.04627 -0.00025 -0.00054 0.00168 0.00114 2.04741 R17 2.49901 -0.00029 0.00172 -0.00424 -0.00251 2.49650 R18 2.29353 0.00254 0.00348 -0.00550 -0.00203 2.29150 R19 2.27865 0.00720 -0.00255 0.00596 0.00341 2.28206 A1 1.81169 0.00126 0.00861 -0.00142 0.00721 1.81890 A2 1.91004 -0.00044 0.00377 -0.01128 -0.00750 1.90254 A3 1.90821 -0.00059 0.00440 -0.01128 -0.00687 1.90134 A4 1.93806 -0.00031 -0.00648 0.00840 0.00195 1.94001 A5 1.93516 -0.00016 -0.00646 0.00893 0.00251 1.93766 A6 1.95506 0.00028 -0.00280 0.00536 0.00254 1.95761 A7 2.15498 -0.00223 -0.00311 0.00101 -0.00210 2.15288 A8 2.17963 0.00029 0.00086 0.00312 0.00368 2.18331 A9 2.01319 -0.00176 -0.00659 0.00661 -0.00028 2.01291 A10 2.09029 0.00147 0.00463 -0.00873 -0.00408 2.08620 A11 2.07553 0.00379 0.00756 0.00443 0.01354 2.08907 A12 2.08623 0.00016 0.00389 -0.00713 -0.00310 2.08313 A13 2.12125 -0.00395 -0.01251 0.00123 -0.01108 2.11017 A14 2.12806 0.00234 -0.00019 0.01497 0.01673 2.14478 A15 2.10989 -0.00347 -0.00516 -0.01181 -0.01731 2.09258 A16 2.04472 0.00115 0.00511 -0.00628 -0.00162 2.04310 A17 2.03491 0.00059 -0.01079 0.00743 -0.00261 2.03230 A18 1.91287 -0.00091 -0.01183 0.02874 0.01668 1.92956 A19 1.93966 -0.00205 -0.00263 -0.01612 -0.01953 1.92014 A20 1.86817 0.00075 -0.00328 0.02178 0.01838 1.88655 A21 1.93306 -0.00066 0.00580 -0.02292 -0.01775 1.91530 A22 1.75225 0.00270 0.02735 -0.01982 0.00796 1.76022 A23 2.10564 -0.00469 0.00050 -0.01319 -0.01207 2.09357 A24 2.07203 0.00244 -0.00011 0.00497 0.00424 2.07627 A25 2.10493 0.00227 -0.00082 0.00985 0.00841 2.11334 A26 2.13036 -0.00346 -0.00457 -0.00675 -0.01115 2.11921 A27 2.02199 0.00221 0.00531 -0.00218 0.00304 2.02503 A28 2.13081 0.00126 -0.00077 0.00900 0.00814 2.13895 A29 2.02700 0.00052 0.00719 -0.00584 0.01018 2.03718 A30 1.97958 0.00873 0.02506 -0.00594 0.02795 2.00754 A31 2.19429 0.00413 0.02357 0.01177 0.04417 2.23846 D1 -3.08486 -0.00005 -0.00196 0.00239 0.00043 -3.08443 D2 -1.01480 0.00006 -0.00303 0.00605 0.00298 -1.01182 D3 1.13250 -0.00025 -0.00117 -0.00192 -0.00305 1.12944 D4 -0.04390 0.00064 -0.03948 0.08458 0.04527 0.00137 D5 3.11075 0.00007 -0.00444 -0.00548 -0.01009 3.10066 D6 3.10090 -0.00014 0.07890 -0.11205 -0.03342 3.06748 D7 -0.02077 -0.00031 0.01888 -0.02953 -0.01028 -0.03105 D8 -0.05429 0.00042 0.04206 -0.01819 0.02411 -0.03017 D9 3.10722 0.00025 -0.01797 0.06433 0.04726 -3.12870 D10 -3.14040 0.00064 -0.02350 0.05694 0.03352 -3.10688 D11 0.00871 0.00041 -0.02039 0.04775 0.02720 0.03591 D12 0.01353 0.00011 0.00973 -0.02825 -0.01859 -0.00507 D13 -3.12054 -0.00012 0.01283 -0.03743 -0.02492 3.13772 D14 0.05532 -0.00098 -0.09880 0.10011 0.00153 0.05685 D15 -3.12203 -0.00019 -0.03813 -0.00666 -0.04425 3.11690 D16 -3.10661 -0.00075 -0.03812 0.01577 -0.02188 -3.12849 D17 -0.00077 0.00004 0.02255 -0.09100 -0.06766 -0.06844 D18 -0.01669 0.00073 0.10115 -0.13239 -0.03139 -0.04808 D19 -2.14146 0.00004 0.12226 -0.19011 -0.06805 -2.20951 D20 2.22080 -0.00161 0.09751 -0.17367 -0.07616 2.14465 D21 -3.12380 0.00007 0.04239 -0.02930 0.01350 -3.11030 D22 1.03462 -0.00063 0.06349 -0.08701 -0.02316 1.01146 D23 -0.88630 -0.00228 0.03875 -0.07057 -0.03127 -0.91757 D24 -0.02510 0.00004 -0.04784 0.08460 0.03667 0.01157 D25 -3.13013 -0.00069 -0.03669 0.03356 -0.00331 -3.13343 D26 2.12298 -0.00015 -0.07295 0.14488 0.07198 2.19496 D27 -0.98204 -0.00089 -0.06179 0.09384 0.03201 -0.95004 D28 -2.26580 0.00306 -0.04008 0.12250 0.08221 -2.18359 D29 0.91236 0.00232 -0.02892 0.07147 0.04223 0.95459 D30 0.25609 -0.01438 -0.20617 0.04194 -0.16367 0.09242 D31 2.99848 0.01726 0.18645 0.04488 0.23187 -3.05283 D32 -1.96585 -0.01503 -0.18320 -0.00105 -0.18486 -2.15070 D33 0.77654 0.01661 0.20942 0.00190 0.21069 0.98723 D34 2.29865 -0.01572 -0.20043 0.02508 -0.17526 2.12339 D35 -1.24215 0.01592 0.19219 0.02803 0.22029 -1.02187 D36 0.02629 -0.00068 -0.00397 -0.00925 -0.01382 0.01247 D37 -3.12329 -0.00044 -0.00723 0.00045 -0.00711 -3.13040 D38 3.13063 0.00006 -0.01532 0.04264 0.02692 -3.12564 D39 -0.01896 0.00031 -0.01858 0.05234 0.03363 0.01468 Item Value Threshold Converged? Maximum Force 0.041072 0.000450 NO RMS Force 0.006453 0.000300 NO Maximum Displacement 0.402358 0.001800 NO RMS Displacement 0.079577 0.001200 NO Predicted change in Energy=-4.713970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012975 -0.118427 -0.024919 2 8 0 0.087887 0.053098 1.428850 3 6 0 1.195864 0.007185 2.067480 4 6 0 2.486015 -0.213415 1.470565 5 6 0 3.570677 -0.156927 2.219174 6 6 0 3.526686 0.057413 3.680754 7 6 0 2.187759 0.272706 4.275654 8 6 0 1.100322 0.252672 3.497525 9 9 0 -0.116760 0.450739 3.971617 10 1 0 2.108877 0.441604 5.342942 11 7 0 4.458798 1.289488 4.096093 12 8 0 4.969115 1.916166 3.192064 13 8 0 4.558632 1.476445 5.284961 14 1 0 4.032864 -0.767530 4.196528 15 1 0 4.540883 -0.344971 1.778119 16 1 0 2.554854 -0.383584 0.406034 17 1 0 -1.065350 0.035544 -0.238976 18 1 0 0.601911 0.635105 -0.514405 19 1 0 0.294215 -1.130681 -0.283533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467324 0.000000 3 C 2.419753 1.279676 0.000000 4 C 2.913837 2.413253 1.438563 0.000000 5 C 4.228475 3.577506 2.385305 1.319127 0.000000 6 C 5.127586 4.110527 2.835120 2.457901 1.477867 7 C 4.846767 3.544289 2.435239 2.862481 2.515185 8 C 3.712783 2.311768 1.454104 2.499190 2.811513 9 F 4.038195 2.581794 2.354879 3.670258 4.127651 10 H 5.799123 4.422154 3.427967 3.945451 3.500431 11 N 6.241932 5.267609 4.050470 3.611646 2.530553 12 O 6.269750 5.514194 4.375651 3.696547 2.683255 13 O 7.185961 6.073143 4.880483 4.658432 3.611510 14 H 5.883091 4.888385 3.630646 3.182869 2.120467 15 H 4.903049 4.484376 3.375929 2.081917 1.082216 16 H 2.617207 2.706062 2.181733 1.080242 2.090633 17 H 1.084906 2.027784 3.230114 3.949267 5.250933 18 H 1.088802 2.092652 2.722718 2.865299 4.112583 19 H 1.088992 2.091927 2.763145 2.953341 4.236383 6 7 8 9 10 6 C 0.000000 7 C 1.480873 0.000000 8 C 2.441095 1.337313 0.000000 9 F 3.676140 2.331296 1.321091 0.000000 10 H 2.218255 1.083444 2.111502 2.614206 0.000000 11 N 1.599796 2.494736 3.565478 4.653463 2.792072 12 O 2.402994 3.407502 4.222331 5.349888 3.870604 13 O 2.377403 2.844069 4.080742 4.963490 2.659992 14 H 1.096708 2.119614 3.182643 4.330605 2.545190 15 H 2.193291 3.486603 3.892428 5.209436 4.386492 16 H 3.444231 3.942009 3.475313 4.532879 5.025225 17 H 6.037512 5.569637 4.324201 4.336046 6.434159 18 H 5.146590 5.058746 4.060819 4.546962 6.051190 19 H 5.251286 5.132367 4.106077 4.558079 6.117376 11 12 13 14 15 11 N 0.000000 12 O 1.212608 0.000000 13 O 1.207612 2.177629 0.000000 14 H 2.103053 3.014588 2.548832 0.000000 15 H 2.837464 2.700993 3.951685 2.507058 0.000000 16 H 4.476685 4.345051 5.592742 4.086535 2.414212 17 H 7.133121 7.191908 8.013691 6.805175 5.970202 18 H 6.046527 5.869540 7.070795 5.994306 4.661729 19 H 6.510153 6.574020 7.482679 5.846393 4.785597 16 17 18 19 16 H 0.000000 17 H 3.701025 0.000000 18 H 2.387241 1.793069 0.000000 19 H 2.478739 1.791782 1.807201 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.600117 -1.042032 -0.353018 2 8 0 -2.667227 0.085269 -0.243707 3 6 0 -1.440949 -0.046880 0.097393 4 6 0 -0.801503 -1.295037 0.417821 5 6 0 0.492016 -1.319401 0.675336 6 6 0 1.324333 -0.099036 0.720614 7 6 0 0.643738 1.175720 0.396930 8 6 0 -0.659808 1.179594 0.098333 9 9 0 -1.315142 2.284449 -0.210072 10 1 0 1.217304 2.094793 0.410270 11 7 0 2.589949 -0.246091 -0.246825 12 8 0 2.639555 -1.245561 -0.931674 13 8 0 3.377739 0.667970 -0.199859 14 1 0 1.818550 -0.017718 1.696271 15 1 0 0.971993 -2.252780 0.939185 16 1 0 -1.381813 -2.206073 0.404547 17 1 0 -4.519388 -0.593059 -0.714110 18 1 0 -3.205724 -1.760477 -1.069804 19 1 0 -3.741074 -1.481090 0.633522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8102283 0.5940667 0.4819695 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 705.6759480922 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= 1.36D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 -0.005015 0.004277 -0.000064 Ang= -0.76 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999909 0.011106 0.004087 -0.006468 Ang= 1.55 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) = -651.001940785 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001198416 -0.000195508 0.000688730 2 8 -0.001625894 -0.001056247 0.000389270 3 6 0.001670022 0.005492138 0.002403913 4 6 -0.025914270 0.001020202 -0.014910630 5 6 0.025416672 -0.005106261 0.015413712 6 6 0.000765853 0.003387962 0.003160792 7 6 0.003176207 0.000142405 0.000879084 8 6 -0.002446746 -0.003359988 -0.006414745 9 9 -0.000820411 -0.000174502 0.000992639 10 1 -0.000004536 0.001601796 -0.000211237 11 7 0.001833938 0.004161146 0.000655158 12 8 -0.002399007 -0.004199883 0.001868192 13 8 -0.001484392 -0.002353967 -0.003095924 14 1 -0.000029762 -0.001327091 -0.000638460 15 1 0.001613416 0.003520487 -0.000293889 16 1 -0.000469869 -0.001576626 -0.000517531 17 1 0.000540943 -0.000067924 0.000091547 18 1 -0.000760320 -0.000322544 -0.000295136 19 1 -0.000260261 0.000414406 -0.000165486 ------------------------------------------------------------------- Cartesian Forces: Max 0.025914270 RMS 0.005970282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029340914 RMS 0.003418023 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 5 4 6 DE= -2.22D-03 DEPred=-4.71D-03 R= 4.70D-01 Trust test= 4.70D-01 RLast= 5.95D-01 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00371 0.00536 0.01373 0.01490 Eigenvalues --- 0.01507 0.01589 0.01919 0.02588 0.02661 Eigenvalues --- 0.02786 0.04063 0.05644 0.06956 0.07762 Eigenvalues --- 0.10513 0.11015 0.14605 0.15929 0.15969 Eigenvalues --- 0.16000 0.16002 0.16137 0.17276 0.20040 Eigenvalues --- 0.20900 0.22915 0.24354 0.24561 0.24906 Eigenvalues --- 0.24975 0.25024 0.26131 0.27932 0.30915 Eigenvalues --- 0.31879 0.31968 0.31991 0.32108 0.33259 Eigenvalues --- 0.33723 0.34633 0.40568 0.44334 0.48462 Eigenvalues --- 0.50782 0.53158 0.58874 0.60454 0.94110 Eigenvalues --- 0.96326 RFO step: Lambda=-1.59546566D-03 EMin= 2.31486373D-03 Quartic linear search produced a step of -0.30909. Iteration 1 RMS(Cart)= 0.03620186 RMS(Int)= 0.00129828 Iteration 2 RMS(Cart)= 0.00113781 RMS(Int)= 0.00045731 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00045731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77284 -0.00035 -0.00629 -0.00057 -0.00686 2.76599 R2 2.05018 -0.00055 -0.00093 0.00094 0.00000 2.05018 R3 2.05754 -0.00052 -0.00077 0.00078 0.00001 2.05755 R4 2.05790 -0.00042 -0.00067 0.00095 0.00028 2.05818 R5 2.41824 0.00039 0.00102 0.00605 0.00707 2.42530 R6 2.71849 -0.00089 -0.00547 -0.00519 -0.01080 2.70769 R7 2.74786 -0.00353 -0.00287 -0.00844 -0.01180 2.73605 R8 2.49279 0.02934 0.02932 0.01420 0.04387 2.53666 R9 2.04136 0.00073 0.00046 0.00078 0.00125 2.04261 R10 2.79276 0.00042 0.00744 0.00193 0.00987 2.80263 R11 2.04509 0.00095 0.00033 0.00123 0.00156 2.04666 R12 2.79844 0.00001 0.00603 -0.00502 0.00113 2.79957 R13 3.02318 -0.00319 -0.01933 0.00253 -0.01680 3.00638 R14 2.07248 0.00068 -0.00235 0.00386 0.00151 2.07399 R15 2.52716 0.00445 0.00127 0.00138 0.00229 2.52945 R16 2.04741 0.00004 -0.00058 0.00125 0.00067 2.04808 R17 2.49650 0.00109 0.00149 0.00152 0.00300 2.49950 R18 2.29150 -0.00457 0.00206 -0.00319 -0.00113 2.29036 R19 2.28206 -0.00354 -0.00211 0.00033 -0.00177 2.28028 A1 1.81890 -0.00031 0.00132 0.00017 0.00149 1.82040 A2 1.90254 0.00091 0.00387 0.00248 0.00636 1.90890 A3 1.90134 0.00039 0.00394 0.00050 0.00445 1.90578 A4 1.94001 -0.00050 -0.00328 -0.00250 -0.00577 1.93424 A5 1.93766 -0.00026 -0.00344 -0.00131 -0.00474 1.93292 A6 1.95761 -0.00018 -0.00194 0.00077 -0.00116 1.95645 A7 2.15288 -0.00084 -0.00063 -0.00666 -0.00730 2.14558 A8 2.18331 0.00032 -0.00078 -0.00027 -0.00060 2.18271 A9 2.01291 -0.00083 -0.00263 -0.00132 -0.00350 2.00941 A10 2.08620 0.00056 0.00317 0.00114 0.00464 2.09084 A11 2.08907 -0.00142 -0.00107 0.00136 0.00144 2.09051 A12 2.08313 0.00029 0.00256 0.00368 0.00622 2.08935 A13 2.11017 0.00116 -0.00173 -0.00519 -0.00695 2.10322 A14 2.14478 -0.00441 -0.00525 -0.00671 -0.01209 2.13269 A15 2.09258 0.00309 0.00322 0.00417 0.00511 2.09769 A16 2.04310 0.00142 0.00261 0.00846 0.00880 2.05190 A17 2.03230 -0.00005 -0.00364 -0.00038 -0.00281 2.02949 A18 1.92956 0.00003 -0.01003 0.00761 -0.00265 1.92691 A19 1.92014 -0.00028 0.00495 -0.01315 -0.00843 1.91170 A20 1.88655 -0.00020 -0.00703 0.01101 0.00407 1.89063 A21 1.91530 0.00030 0.00788 -0.00790 -0.00051 1.91479 A22 1.76022 0.00027 0.00881 0.00377 0.01260 1.77282 A23 2.09357 0.00299 0.00394 0.00264 0.00700 2.10057 A24 2.07627 -0.00135 -0.00136 -0.00081 -0.00218 2.07409 A25 2.11334 -0.00165 -0.00294 -0.00191 -0.00486 2.10848 A26 2.11921 0.00234 0.00156 0.00054 0.00179 2.12100 A27 2.02503 -0.00044 0.00125 0.00358 0.00497 2.03000 A28 2.13895 -0.00190 -0.00283 -0.00410 -0.00680 2.13216 A29 2.03718 -0.00191 -0.00018 -0.00920 -0.00852 2.02866 A30 2.00754 -0.00155 0.00169 -0.00269 -0.00014 2.00740 A31 2.23846 0.00346 -0.00394 0.01174 0.00866 2.24712 D1 -3.08443 -0.00018 -0.00094 -0.00628 -0.00722 -3.09165 D2 -1.01182 -0.00049 -0.00217 -0.00790 -0.01007 -1.02189 D3 1.12944 0.00011 0.00046 -0.00508 -0.00463 1.12482 D4 0.00137 -0.00056 -0.03026 0.02387 -0.00644 -0.00508 D5 3.10066 0.00086 0.00129 0.01143 0.01277 3.11342 D6 3.06748 0.00119 0.04285 -0.00743 0.03512 3.10260 D7 -0.03105 0.00054 0.01096 -0.00332 0.00761 -0.02344 D8 -0.03017 -0.00025 0.00988 0.00556 0.01527 -0.01490 D9 -3.12870 -0.00090 -0.02201 0.00967 -0.01224 -3.14094 D10 -3.10688 -0.00051 -0.02004 0.01117 -0.00907 -3.11595 D11 0.03591 -0.00074 -0.01681 -0.00259 -0.01950 0.01641 D12 -0.00507 0.00082 0.00976 -0.00057 0.00892 0.00386 D13 3.13772 0.00059 0.01299 -0.01433 -0.00151 3.13621 D14 0.05685 -0.00025 -0.04119 0.02658 -0.01430 0.04255 D15 3.11690 0.00123 -0.00204 0.11573 0.11392 -3.05236 D16 -3.12849 0.00039 -0.00895 0.02264 0.01377 -3.11472 D17 -0.06844 0.00187 0.03021 0.11178 0.14199 0.07356 D18 -0.04808 0.00026 0.05139 -0.06026 -0.00864 -0.05672 D19 -2.20951 0.00056 0.07142 -0.08146 -0.00975 -2.21926 D20 2.14465 0.00038 0.06373 -0.08292 -0.01884 2.12581 D21 -3.11030 -0.00126 0.01330 -0.14688 -0.13353 3.03936 D22 1.01146 -0.00096 0.03333 -0.16807 -0.13464 0.87681 D23 -0.91757 -0.00114 0.02563 -0.16954 -0.14373 -1.06131 D24 0.01157 0.00046 -0.03105 0.06365 0.03297 0.04454 D25 -3.13343 0.00052 -0.01410 0.03989 0.02595 -3.10749 D26 2.19496 0.00028 -0.05231 0.08281 0.03072 2.22568 D27 -0.95004 0.00034 -0.03536 0.05905 0.02369 -0.92635 D28 -2.18359 0.00063 -0.04193 0.08891 0.04718 -2.13642 D29 0.95459 0.00069 -0.02497 0.06515 0.04015 0.99474 D30 0.09242 -0.00048 -0.03438 0.00889 -0.02530 0.06712 D31 -3.05283 0.00010 0.00517 -0.02930 -0.02394 -3.07677 D32 -2.15070 -0.00028 -0.01836 -0.00421 -0.02280 -2.17350 D33 0.98723 0.00030 0.02118 -0.04239 -0.02144 0.96579 D34 2.12339 -0.00066 -0.02843 -0.00113 -0.02952 2.09387 D35 -1.02187 -0.00007 0.01112 -0.03932 -0.02816 -1.05003 D36 0.01247 -0.00071 0.00264 -0.03541 -0.03277 -0.02030 D37 -3.13040 -0.00047 -0.00078 -0.02074 -0.02172 3.13107 D38 -3.12564 -0.00077 -0.01463 -0.01114 -0.02561 3.13193 D39 0.01468 -0.00053 -0.01805 0.00354 -0.01456 0.00012 Item Value Threshold Converged? Maximum Force 0.029341 0.000450 NO RMS Force 0.003418 0.000300 NO Maximum Displacement 0.210125 0.001800 NO RMS Displacement 0.036038 0.001200 NO Predicted change in Energy=-1.478404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019565 -0.136874 -0.019152 2 8 0 0.077832 0.048897 1.429437 3 6 0 1.193786 0.022729 2.062775 4 6 0 2.476468 -0.192771 1.461661 5 6 0 3.583169 -0.154402 2.220358 6 6 0 3.528404 0.053575 3.687769 7 6 0 2.185834 0.292300 4.266795 8 6 0 1.097978 0.262047 3.487499 9 9 0 -0.118392 0.458485 3.968475 10 1 0 2.101444 0.481279 5.330648 11 7 0 4.477829 1.257151 4.113188 12 8 0 5.025766 1.852125 3.210562 13 8 0 4.550857 1.454003 5.301454 14 1 0 4.005588 -0.793762 4.196536 15 1 0 4.561016 -0.233778 1.761556 16 1 0 2.546443 -0.370707 0.397804 17 1 0 -1.074735 -0.007300 -0.235609 18 1 0 0.574979 0.624369 -0.521671 19 1 0 0.305574 -1.144739 -0.273558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.463696 0.000000 3 C 2.414978 1.283416 0.000000 4 C 2.902777 2.410995 1.432847 0.000000 5 C 4.242100 3.599205 2.401116 1.342342 0.000000 6 C 5.134747 4.123899 2.844644 2.474433 1.483088 7 C 4.839145 3.543095 2.431981 2.861562 2.517934 8 C 3.701979 2.306892 1.447857 2.492211 2.820506 9 F 4.033038 2.579338 2.354440 3.666272 4.139215 10 H 5.788019 4.416041 3.422441 3.945130 3.503356 11 N 6.264671 5.293616 4.063610 3.624682 2.525016 12 O 6.312095 5.559325 4.398656 3.706640 2.662281 13 O 7.192253 6.080691 4.879294 4.664651 3.607844 14 H 5.865610 4.877928 3.622957 3.190445 2.119552 15 H 4.915489 4.504348 3.390393 2.106409 1.083044 16 H 2.610159 2.708205 2.180963 1.080902 2.107912 17 H 1.084908 2.025819 3.229498 3.940325 5.267778 18 H 1.088807 2.094074 2.724749 2.866528 4.144203 19 H 1.089142 2.092087 2.758688 2.937688 4.235920 6 7 8 9 10 6 C 0.000000 7 C 1.481470 0.000000 8 C 2.447558 1.338525 0.000000 9 F 3.679928 2.329392 1.322679 0.000000 10 H 2.217701 1.083798 2.110025 2.604555 0.000000 11 N 1.590907 2.491540 3.578423 4.667339 2.780537 12 O 2.388431 3.407916 4.246476 5.383217 3.863371 13 O 2.368668 2.830796 4.078427 4.956791 2.635653 14 H 1.097510 2.120370 3.173588 4.315940 2.556893 15 H 2.204349 3.492058 3.900943 5.219825 4.393088 16 H 3.459499 3.941917 3.470540 4.531953 5.025620 17 H 6.048594 5.567109 4.319116 4.336574 6.427289 18 H 5.173772 5.063055 4.059341 4.546394 6.049811 19 H 5.245447 5.120085 4.092983 4.554660 6.105425 11 12 13 14 15 11 N 0.000000 12 O 1.212008 0.000000 13 O 1.206673 2.180796 0.000000 14 H 2.106230 3.002270 2.563320 0.000000 15 H 2.785671 2.581976 3.921681 2.559533 0.000000 16 H 4.492689 4.358857 5.602948 4.091264 2.436611 17 H 7.165322 7.249115 8.027562 6.787644 5.983448 18 H 6.092173 5.936872 7.099626 6.003470 4.673118 19 H 6.513089 6.587906 7.473731 5.813349 4.804199 16 17 18 19 16 H 0.000000 17 H 3.694077 0.000000 18 H 2.392129 1.789524 0.000000 19 H 2.464010 1.788983 1.806623 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.608538 -1.041248 -0.330394 2 8 0 -2.680426 0.086362 -0.232866 3 6 0 -1.443957 -0.052852 0.081653 4 6 0 -0.806541 -1.300425 0.382175 5 6 0 0.507407 -1.328957 0.655319 6 6 0 1.329872 -0.096071 0.710940 7 6 0 0.637801 1.169870 0.374510 8 6 0 -0.670720 1.171188 0.092693 9 9 0 -1.326658 2.281645 -0.200753 10 1 0 1.207329 2.091956 0.370768 11 7 0 2.603374 -0.235875 -0.232263 12 8 0 2.675320 -1.252586 -0.888074 13 8 0 3.369553 0.695656 -0.196506 14 1 0 1.796971 -0.010904 1.700431 15 1 0 1.012759 -2.275595 0.801880 16 1 0 -1.384996 -2.213471 0.372943 17 1 0 -4.540197 -0.593755 -0.660223 18 1 0 -3.237830 -1.751386 -1.067808 19 1 0 -3.725256 -1.495002 0.652822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8257201 0.5917522 0.4786696 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 705.3796158805 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= 1.39D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000659 0.000225 -0.001579 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -651.003213106 A.U. after 13 cycles NFock= 13 Conv=0.51D-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 -0.000113605 -0.000385284 -0.000946929 2 8 0.001052874 0.000347525 0.000901850 3 6 -0.002094778 0.000141748 0.000265779 4 6 -0.003196969 -0.002109996 -0.002545000 5 6 0.004149116 0.004297757 0.003363101 6 6 -0.000505153 0.002578414 -0.002058571 7 6 0.002257077 -0.000773176 0.001654691 8 6 -0.001349006 -0.001097375 -0.001580628 9 9 0.000188203 -0.000003692 -0.000066761 10 1 0.000078163 0.000498283 -0.000266178 11 7 0.000443041 0.000948376 -0.000608618 12 8 -0.000459611 -0.001403695 0.002618684 13 8 -0.000260110 -0.000643166 -0.002122244 14 1 0.000060916 -0.000963625 0.000211305 15 1 0.000096018 -0.002221663 0.000871450 16 1 -0.000359922 0.000650865 -0.000160105 17 1 0.000363923 -0.000045458 0.000215521 18 1 -0.000333055 -0.000217085 0.000129987 19 1 -0.000017121 0.000401248 0.000122666 ------------------------------------------------------------------- Cartesian Forces: Max 0.004297757 RMS 0.001477713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005039397 RMS 0.000852815 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 6 7 DE= -1.27D-03 DEPred=-1.48D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 1.2000D+00 9.9697D-01 Trust test= 8.61D-01 RLast= 3.32D-01 DXMaxT set to 9.97D-01 ITU= 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00483 0.00629 0.01365 0.01503 Eigenvalues --- 0.01516 0.01612 0.01919 0.02590 0.02679 Eigenvalues --- 0.02793 0.04227 0.05679 0.06911 0.07714 Eigenvalues --- 0.10448 0.10993 0.14762 0.15928 0.15979 Eigenvalues --- 0.15999 0.16000 0.16136 0.17268 0.19900 Eigenvalues --- 0.21029 0.22993 0.24199 0.24629 0.24815 Eigenvalues --- 0.24994 0.25030 0.25436 0.27601 0.30769 Eigenvalues --- 0.31704 0.31957 0.31973 0.32038 0.33210 Eigenvalues --- 0.33652 0.34596 0.39066 0.40671 0.44845 Eigenvalues --- 0.50625 0.53026 0.56195 0.60106 0.93874 Eigenvalues --- 0.94949 RFO step: Lambda=-1.41401727D-03 EMin= 2.25163717D-03 Quartic linear search produced a step of -0.07046. Iteration 1 RMS(Cart)= 0.06104849 RMS(Int)= 0.00231161 Iteration 2 RMS(Cart)= 0.00279165 RMS(Int)= 0.00118867 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00118867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76599 0.00051 0.00048 0.00122 0.00170 2.76769 R2 2.05018 -0.00040 -0.00000 -0.00428 -0.00428 2.04590 R3 2.05755 -0.00039 -0.00000 -0.00384 -0.00384 2.05371 R4 2.05818 -0.00041 -0.00002 -0.00370 -0.00372 2.05446 R5 2.42530 -0.00104 -0.00050 -0.00589 -0.00639 2.41891 R6 2.70769 0.00064 0.00076 0.00400 0.00485 2.71253 R7 2.73605 -0.00069 0.00083 0.00215 0.00245 2.73850 R8 2.53666 0.00504 -0.00309 0.05626 0.05379 2.59045 R9 2.04261 0.00003 -0.00009 -0.00029 -0.00038 2.04223 R10 2.80263 -0.00166 -0.00070 -0.01125 -0.01141 2.79122 R11 2.04666 -0.00012 -0.00011 0.00023 0.00012 2.04677 R12 2.79957 -0.00069 -0.00008 -0.00202 -0.00221 2.79737 R13 3.00638 -0.00103 0.00118 -0.00938 -0.00820 2.99818 R14 2.07399 0.00087 -0.00011 0.00117 0.00106 2.07506 R15 2.52945 0.00192 -0.00016 0.00647 0.00568 2.53512 R16 2.04808 -0.00018 -0.00005 -0.00205 -0.00210 2.04599 R17 2.49950 -0.00020 -0.00021 0.00077 0.00056 2.50006 R18 2.29036 -0.00285 0.00008 -0.00400 -0.00392 2.28644 R19 2.28028 -0.00221 0.00013 -0.00512 -0.00499 2.27529 A1 1.82040 -0.00024 -0.00011 -0.00515 -0.00525 1.81514 A2 1.90890 0.00012 -0.00045 0.00445 0.00400 1.91290 A3 1.90578 -0.00003 -0.00031 0.00237 0.00205 1.90784 A4 1.93424 -0.00001 0.00041 -0.00120 -0.00079 1.93345 A5 1.93292 0.00011 0.00033 -0.00004 0.00029 1.93321 A6 1.95645 0.00003 0.00008 -0.00056 -0.00048 1.95596 A7 2.14558 0.00045 0.00051 0.00200 0.00251 2.14810 A8 2.18271 0.00034 0.00004 0.00173 0.00167 2.18437 A9 2.00941 0.00010 0.00025 -0.00311 -0.00297 2.00644 A10 2.09084 -0.00044 -0.00033 0.00196 0.00152 2.09236 A11 2.09051 -0.00035 -0.00010 -0.00754 -0.00641 2.08410 A12 2.08935 -0.00025 -0.00044 -0.00021 -0.00127 2.08808 A13 2.10322 0.00059 0.00049 0.00762 0.00747 2.11069 A14 2.13269 -0.00028 0.00085 -0.00986 -0.01337 2.11933 A15 2.09769 0.00079 -0.00036 0.01520 0.00775 2.10544 A16 2.05190 -0.00046 -0.00062 0.00250 -0.00491 2.04699 A17 2.02949 0.00031 0.00020 0.00790 0.00874 2.03822 A18 1.92691 0.00054 0.00019 0.00339 0.00316 1.93007 A19 1.91170 -0.00019 0.00059 -0.00211 -0.00153 1.91017 A20 1.89063 0.00003 -0.00029 0.00116 0.00044 1.89107 A21 1.91479 -0.00049 0.00004 -0.00473 -0.00473 1.91006 A22 1.77282 -0.00027 -0.00089 -0.00772 -0.00851 1.76431 A23 2.10057 0.00034 -0.00049 0.00078 -0.00007 2.10050 A24 2.07409 -0.00018 0.00015 0.00081 0.00113 2.07523 A25 2.10848 -0.00016 0.00034 -0.00168 -0.00118 2.10730 A26 2.12100 0.00042 -0.00013 0.00238 0.00151 2.12251 A27 2.03000 -0.00019 -0.00035 -0.00109 -0.00106 2.02893 A28 2.13216 -0.00022 0.00048 -0.00132 -0.00047 2.13169 A29 2.02866 0.00129 0.00060 0.00772 0.00814 2.03681 A30 2.00740 -0.00099 0.00001 -0.00716 -0.00733 2.00007 A31 2.24712 -0.00030 -0.00061 -0.00048 -0.00127 2.24585 D1 -3.09165 -0.00014 0.00051 -0.01316 -0.01265 -3.10430 D2 -1.02189 -0.00022 0.00071 -0.01519 -0.01449 -1.03638 D3 1.12482 -0.00013 0.00033 -0.01150 -0.01117 1.11365 D4 -0.00508 0.00004 0.00045 -0.00656 -0.00625 -0.01132 D5 3.11342 0.00021 -0.00090 0.02263 0.02188 3.13530 D6 3.10260 0.00002 -0.00247 0.00147 -0.00099 3.10161 D7 -0.02344 0.00012 -0.00054 0.01069 0.01001 -0.01344 D8 -0.01490 -0.00016 -0.00108 -0.02891 -0.03034 -0.04524 D9 -3.14094 -0.00006 0.00086 -0.01969 -0.01935 3.12289 D10 -3.11595 -0.00008 0.00064 -0.02362 -0.02309 -3.13905 D11 0.01641 -0.00007 0.00137 -0.02687 -0.02537 -0.00897 D12 0.00386 0.00009 -0.00063 0.00391 0.00343 0.00729 D13 3.13621 0.00010 0.00011 0.00066 0.00115 3.13737 D14 0.04255 0.00017 0.00101 0.07802 0.07876 0.12131 D15 -3.05236 -0.00102 -0.00803 -0.12552 -0.13417 3.09665 D16 -3.11472 0.00006 -0.00097 0.06865 0.06754 -3.04718 D17 0.07356 -0.00113 -0.01000 -0.13488 -0.14539 -0.07184 D18 -0.05672 -0.00008 0.00061 -0.09867 -0.09786 -0.15458 D19 -2.21926 -0.00082 0.00069 -0.10928 -0.10808 -2.32734 D20 2.12581 -0.00068 0.00133 -0.10075 -0.09880 2.02700 D21 3.03936 0.00110 0.00941 0.10012 0.10857 -3.13526 D22 0.87681 0.00037 0.00949 0.08952 0.09835 0.97516 D23 -1.06131 0.00051 0.01013 0.09805 0.10763 -0.95368 D24 0.04454 0.00002 -0.00232 0.07205 0.07006 0.11460 D25 -3.10749 -0.00008 -0.00183 0.06252 0.06114 -3.04635 D26 2.22568 0.00100 -0.00216 0.08349 0.08134 2.30702 D27 -0.92635 0.00090 -0.00167 0.07396 0.07242 -0.85393 D28 -2.13642 0.00046 -0.00332 0.07278 0.06937 -2.06704 D29 0.99474 0.00036 -0.00283 0.06325 0.06046 1.05520 D30 0.06712 -0.00015 0.00178 -0.07593 -0.07400 -0.00688 D31 -3.07677 0.00037 0.00169 -0.04396 -0.04214 -3.11891 D32 -2.17350 -0.00095 0.00161 -0.08937 -0.08790 -2.26140 D33 0.96579 -0.00043 0.00151 -0.05740 -0.05603 0.90976 D34 2.09387 -0.00028 0.00208 -0.08092 -0.07885 2.01502 D35 -1.05003 0.00024 0.00198 -0.04896 -0.04698 -1.09700 D36 -0.02030 0.00000 0.00231 -0.02804 -0.02518 -0.04548 D37 3.13107 -0.00001 0.00153 -0.02460 -0.02276 3.10831 D38 3.13193 0.00011 0.00180 -0.01834 -0.01611 3.11583 D39 0.00012 0.00009 0.00103 -0.01490 -0.01369 -0.01357 Item Value Threshold Converged? Maximum Force 0.005039 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.248816 0.001800 NO RMS Displacement 0.060402 0.001200 NO Predicted change in Energy=-8.332031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046681 -0.176706 -0.017991 2 8 0 0.067363 0.036473 1.426512 3 6 0 1.188484 0.051905 2.044036 4 6 0 2.471841 -0.145866 1.432248 5 6 0 3.604181 -0.058266 2.199873 6 6 0 3.530168 0.084596 3.668133 7 6 0 2.190476 0.330983 4.247631 8 6 0 1.097307 0.285324 3.471357 9 9 0 -0.119745 0.463232 3.958588 10 1 0 2.107832 0.529895 5.308678 11 7 0 4.508538 1.229549 4.167211 12 8 0 5.157434 1.798160 3.318946 13 8 0 4.523715 1.390951 5.360278 14 1 0 3.977610 -0.797920 4.144291 15 1 0 4.579671 -0.244774 1.767722 16 1 0 2.533947 -0.336905 0.370382 17 1 0 -1.108360 -0.091791 -0.212263 18 1 0 0.504866 0.597074 -0.545379 19 1 0 0.311627 -1.173285 -0.263727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464596 0.000000 3 C 2.414509 1.280033 0.000000 4 C 2.906390 2.411388 1.435411 0.000000 5 C 4.273376 3.621621 2.423225 1.370808 0.000000 6 C 5.142922 4.125312 2.849955 2.484422 1.477050 7 C 4.843362 3.543029 2.436741 2.869309 2.518609 8 C 3.701045 2.303064 1.449153 2.496645 2.831809 9 F 4.028404 2.574595 2.355029 3.670111 4.151225 10 H 5.789181 4.413410 3.425136 3.951691 3.499952 11 N 6.343776 5.353400 4.113086 3.676944 2.519275 12 O 6.489842 5.709086 4.519664 3.814613 2.666690 13 O 7.229927 6.096572 4.890222 4.690566 3.596378 14 H 5.822836 4.834518 3.593396 3.169810 2.113599 15 H 4.959490 4.533922 3.415336 2.136650 1.083107 16 H 2.614601 2.709032 2.182329 1.080700 2.137774 17 H 1.082642 2.020980 3.222891 3.940201 5.294107 18 H 1.086774 2.096196 2.733059 2.886513 4.191853 19 H 1.087171 2.092866 2.756037 2.932311 4.260693 6 7 8 9 10 6 C 0.000000 7 C 1.480303 0.000000 8 C 2.449045 1.341530 0.000000 9 F 3.680978 2.331986 1.322975 0.000000 10 H 2.216465 1.082689 2.111095 2.605626 0.000000 11 N 1.586569 2.487428 3.607251 4.695931 2.748790 12 O 2.388771 3.437718 4.335496 5.480857 3.855852 13 O 2.357340 2.793836 4.065796 4.938332 2.565262 14 H 1.098073 2.116352 3.149984 4.291073 2.571956 15 H 2.195792 3.491375 3.912829 5.233133 4.387307 16 H 3.470631 3.949317 3.473780 4.534040 5.031866 17 H 6.050168 5.563427 4.310017 4.322200 6.419593 18 H 5.212367 5.087733 4.072142 4.549040 6.069925 19 H 5.234577 5.113243 4.086036 4.548870 6.097448 11 12 13 14 15 11 N 0.000000 12 O 1.209933 0.000000 13 O 1.204031 2.175881 0.000000 14 H 2.095957 2.968637 2.562812 0.000000 15 H 2.817132 2.629388 3.947807 2.513270 0.000000 16 H 4.557268 4.487227 5.643024 4.066828 2.479120 17 H 7.243982 7.436499 8.060521 6.733890 6.024736 18 H 6.215940 6.166198 7.187362 5.999914 4.760586 19 H 6.559031 6.719142 7.479734 5.745516 4.817169 16 17 18 19 16 H 0.000000 17 H 3.696749 0.000000 18 H 2.414147 1.785497 0.000000 19 H 2.457708 1.785677 1.803009 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.652569 -1.025927 -0.287061 2 8 0 -2.706540 0.089488 -0.210118 3 6 0 -1.463731 -0.065531 0.054232 4 6 0 -0.826366 -1.323460 0.322162 5 6 0 0.525608 -1.358934 0.545817 6 6 0 1.318883 -0.118968 0.667788 7 6 0 0.629589 1.148961 0.338351 8 6 0 -0.686431 1.157284 0.078111 9 9 0 -1.344960 2.274425 -0.183804 10 1 0 1.201331 2.068333 0.329240 11 7 0 2.638339 -0.212440 -0.208283 12 8 0 2.811612 -1.240569 -0.822178 13 8 0 3.353322 0.754054 -0.142114 14 1 0 1.741206 -0.053207 1.679264 15 1 0 1.020209 -2.290877 0.790711 16 1 0 -1.413163 -2.230972 0.320446 17 1 0 -4.588809 -0.556819 -0.561844 18 1 0 -3.331167 -1.724238 -1.055267 19 1 0 -3.730379 -1.499301 0.688544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8647425 0.5811841 0.4687716 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.7774696236 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.52D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999984 -0.004603 0.001820 -0.002717 Ang= -0.65 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) = -651.002399354 A.U. after 14 cycles NFock= 14 Conv=0.30D-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 -0.000463301 0.000149713 0.000462598 2 8 -0.001985343 0.000257924 -0.002135137 3 6 0.003825986 -0.001696086 0.002499358 4 6 0.016061856 0.005157601 0.012699188 5 6 -0.019133341 -0.014489949 -0.010725423 6 6 -0.001176033 0.009850776 -0.000880193 7 6 -0.001746071 -0.001739703 -0.001188823 8 6 0.001693852 -0.000248955 -0.000388093 9 9 0.000658964 0.000407518 -0.000233811 10 1 0.000255724 0.000114330 0.000498438 11 7 0.002600624 -0.002605826 -0.000562934 12 8 -0.000841271 -0.000056863 -0.000432062 13 8 -0.000359307 0.001856751 0.003131162 14 1 0.000123373 -0.001688376 -0.000790832 15 1 -0.000262407 0.004378437 -0.001613756 16 1 0.000773591 0.000310075 0.000124784 17 1 -0.001092542 -0.000016773 -0.000523553 18 1 0.000625333 0.000896715 -0.000091659 19 1 0.000440311 -0.000837311 0.000150747 ------------------------------------------------------------------- Cartesian Forces: Max 0.019133341 RMS 0.004845404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021654081 RMS 0.002568238 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 8.14D-04 DEPred=-8.33D-04 R=-9.77D-01 Trust test=-9.77D-01 RLast= 4.23D-01 DXMaxT set to 4.98D-01 ITU= -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00528 0.01269 0.01463 0.01501 Eigenvalues --- 0.01548 0.01860 0.02029 0.02592 0.02726 Eigenvalues --- 0.02793 0.03820 0.05707 0.07041 0.07797 Eigenvalues --- 0.10420 0.11010 0.14823 0.15767 0.15980 Eigenvalues --- 0.15997 0.15999 0.16143 0.17400 0.20224 Eigenvalues --- 0.21014 0.22918 0.24525 0.24610 0.24907 Eigenvalues --- 0.25000 0.25022 0.26519 0.27692 0.30755 Eigenvalues --- 0.31883 0.31961 0.31992 0.32200 0.33281 Eigenvalues --- 0.33754 0.34641 0.40542 0.44806 0.50165 Eigenvalues --- 0.50629 0.53410 0.57663 0.60090 0.93951 Eigenvalues --- 0.94595 RFO step: Lambda=-3.67090347D-04 EMin= 2.12733802D-03 Quartic linear search produced a step of -0.68474. Iteration 1 RMS(Cart)= 0.02808359 RMS(Int)= 0.00088537 Iteration 2 RMS(Cart)= 0.00098679 RMS(Int)= 0.00025096 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00025096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76769 0.00001 -0.00116 0.00202 0.00086 2.76854 R2 2.04590 0.00116 0.00293 -0.00005 0.00289 2.04878 R3 2.05371 0.00100 0.00263 -0.00018 0.00245 2.05615 R4 2.05446 0.00088 0.00255 -0.00031 0.00224 2.05670 R5 2.41891 0.00319 0.00438 0.00043 0.00481 2.42372 R6 2.71253 -0.00175 -0.00332 0.00092 -0.00250 2.71003 R7 2.73850 -0.00156 -0.00168 -0.00242 -0.00401 2.73449 R8 2.59045 -0.02165 -0.03683 -0.00052 -0.03754 2.55291 R9 2.04223 -0.00013 0.00026 0.00010 0.00037 2.04259 R10 2.79122 0.00127 0.00781 -0.00602 0.00171 2.79293 R11 2.04677 -0.00035 -0.00008 -0.00032 -0.00040 2.04638 R12 2.79737 -0.00109 0.00151 -0.00485 -0.00323 2.79414 R13 2.99818 0.00095 0.00561 0.00026 0.00587 3.00405 R14 2.07506 0.00106 -0.00073 0.00421 0.00348 2.07853 R15 2.53512 -0.00263 -0.00389 0.00214 -0.00156 2.53356 R16 2.04599 0.00049 0.00144 0.00012 0.00155 2.04754 R17 2.50006 -0.00064 -0.00038 -0.00056 -0.00094 2.49912 R18 2.28644 -0.00018 0.00268 -0.00377 -0.00108 2.28536 R19 2.27529 0.00335 0.00342 -0.00104 0.00238 2.27767 A1 1.81514 0.00078 0.00360 -0.00041 0.00318 1.81833 A2 1.91290 -0.00072 -0.00274 -0.00054 -0.00328 1.90961 A3 1.90784 -0.00057 -0.00141 -0.00149 -0.00290 1.90494 A4 1.93345 0.00012 0.00054 0.00018 0.00072 1.93417 A5 1.93321 0.00009 -0.00020 0.00117 0.00097 1.93419 A6 1.95596 0.00030 0.00033 0.00094 0.00127 1.95723 A7 2.14810 -0.00015 -0.00172 0.00076 -0.00096 2.14714 A8 2.18437 -0.00068 -0.00114 0.00029 -0.00084 2.18353 A9 2.00644 0.00088 0.00203 0.00109 0.00313 2.00957 A10 2.09236 -0.00019 -0.00104 -0.00134 -0.00250 2.08985 A11 2.08410 0.00215 0.00439 0.00133 0.00535 2.08945 A12 2.08808 -0.00030 0.00087 -0.00190 -0.00084 2.08724 A13 2.11069 -0.00185 -0.00512 0.00045 -0.00447 2.10623 A14 2.11933 0.00231 0.00915 -0.00148 0.00848 2.12781 A15 2.10544 -0.00219 -0.00531 0.00247 -0.00148 2.10396 A16 2.04699 0.00033 0.00336 -0.00041 0.00431 2.05130 A17 2.03822 -0.00086 -0.00598 0.00374 -0.00253 2.03569 A18 1.93007 0.00144 -0.00216 0.01639 0.01425 1.94432 A19 1.91017 -0.00100 0.00105 -0.01441 -0.01348 1.89669 A20 1.89107 0.00062 -0.00030 0.01206 0.01179 1.90286 A21 1.91006 0.00017 0.00324 -0.01371 -0.01060 1.89946 A22 1.76431 -0.00029 0.00583 -0.00541 0.00053 1.76484 A23 2.10050 -0.00197 0.00005 -0.00222 -0.00194 2.09856 A24 2.07523 0.00069 -0.00078 0.00049 -0.00040 2.07483 A25 2.10730 0.00128 0.00081 0.00169 0.00239 2.10969 A26 2.12251 -0.00118 -0.00103 0.00021 -0.00065 2.12186 A27 2.02893 0.00070 0.00073 0.00017 0.00076 2.02969 A28 2.13169 0.00048 0.00032 -0.00055 -0.00036 2.13133 A29 2.03681 -0.00163 -0.00558 0.00124 -0.00424 2.03257 A30 2.00007 0.00172 0.00502 -0.00283 0.00228 2.00235 A31 2.24585 -0.00005 0.00087 0.00128 0.00225 2.24810 D1 -3.10430 -0.00008 0.00866 -0.01219 -0.00353 -3.10783 D2 -1.03638 0.00014 0.00992 -0.01247 -0.00254 -1.03893 D3 1.11365 -0.00033 0.00765 -0.01263 -0.00498 1.10867 D4 -0.01132 0.00002 0.00428 0.00879 0.01315 0.00182 D5 3.13530 -0.00060 -0.01498 -0.00011 -0.01516 3.12014 D6 3.10161 -0.00004 0.00067 0.00211 0.00282 3.10443 D7 -0.01344 -0.00009 -0.00685 0.00766 0.00092 -0.01252 D8 -0.04524 0.00061 0.02077 0.01143 0.03235 -0.01289 D9 3.12289 0.00055 0.01325 0.01698 0.03045 -3.12984 D10 -3.13905 0.00074 0.01581 0.01419 0.03009 -3.10896 D11 -0.00897 0.00023 0.01737 -0.00190 0.01547 0.00650 D12 0.00729 0.00017 -0.00235 0.00579 0.00341 0.01070 D13 3.13737 -0.00034 -0.00079 -0.01030 -0.01121 3.12616 D14 0.12131 -0.00172 -0.05393 -0.01543 -0.06928 0.05203 D15 3.09665 0.00147 0.09187 -0.01129 0.08091 -3.10562 D16 -3.04718 -0.00164 -0.04625 -0.02109 -0.06730 -3.11448 D17 -0.07184 0.00155 0.09956 -0.01695 0.08289 0.01105 D18 -0.15458 0.00202 0.06701 0.00299 0.06994 -0.08464 D19 -2.32734 0.00059 0.07401 -0.03089 0.04298 -2.28437 D20 2.02700 0.00071 0.06765 -0.02527 0.04231 2.06931 D21 -3.13526 -0.00084 -0.07434 -0.00128 -0.07538 3.07255 D22 0.97516 -0.00227 -0.06734 -0.03516 -0.10234 0.87282 D23 -0.95368 -0.00214 -0.07370 -0.02954 -0.10301 -1.05668 D24 0.11460 -0.00150 -0.04797 0.01418 -0.03385 0.08075 D25 -3.04635 -0.00119 -0.04187 0.01161 -0.03035 -3.07670 D26 2.30702 0.00034 -0.05569 0.04969 -0.00599 2.30102 D27 -0.85393 0.00065 -0.04959 0.04711 -0.00250 -0.85643 D28 -2.06704 0.00039 -0.04750 0.04279 -0.00473 -2.07177 D29 1.05520 0.00070 -0.04140 0.04022 -0.00124 1.05396 D30 -0.00688 0.00080 0.05067 -0.08417 -0.03340 -0.04029 D31 -3.11891 -0.00049 0.02885 -0.07417 -0.04523 3.11905 D32 -2.26140 0.00038 0.06019 -0.11014 -0.05006 -2.31146 D33 0.90976 -0.00091 0.03837 -0.10015 -0.06188 0.84788 D34 2.01502 0.00009 0.05399 -0.09683 -0.04283 1.97220 D35 -1.09700 -0.00120 0.03217 -0.08683 -0.05465 -1.15166 D36 -0.04548 0.00009 0.01724 -0.01819 -0.00113 -0.04661 D37 3.10831 0.00063 0.01558 -0.00116 0.01433 3.12264 D38 3.11583 -0.00022 0.01103 -0.01556 -0.00467 3.11116 D39 -0.01357 0.00032 0.00937 0.00147 0.01080 -0.00277 Item Value Threshold Converged? Maximum Force 0.021654 0.000450 NO RMS Force 0.002568 0.000300 NO Maximum Displacement 0.131555 0.001800 NO RMS Displacement 0.028322 0.001200 NO Predicted change in Energy=-4.111622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038101 -0.161810 -0.019002 2 8 0 0.067314 0.031550 1.429400 3 6 0 1.186587 0.026055 2.055665 4 6 0 2.471261 -0.163306 1.447091 5 6 0 3.587048 -0.105999 2.206550 6 6 0 3.526510 0.083796 3.671017 7 6 0 2.188330 0.319195 4.254196 8 6 0 1.094907 0.260963 3.480555 9 9 0 -0.121104 0.444420 3.966975 10 1 0 2.108491 0.523537 5.315265 11 7 0 4.509842 1.238417 4.147438 12 8 0 5.184902 1.759227 3.289765 13 8 0 4.490147 1.460567 5.331914 14 1 0 3.977048 -0.793137 4.158679 15 1 0 4.565759 -0.213934 1.755840 16 1 0 2.537736 -0.327720 0.380845 17 1 0 -1.098571 -0.066359 -0.223250 18 1 0 0.525662 0.616174 -0.529692 19 1 0 0.316507 -1.159008 -0.272724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465049 0.000000 3 C 2.416484 1.282579 0.000000 4 C 2.906257 2.411896 1.434089 0.000000 5 C 4.254163 3.607133 2.408822 1.350942 0.000000 6 C 5.136440 4.122331 2.843930 2.473956 1.477955 7 C 4.842373 3.544139 2.433713 2.862289 2.515961 8 C 3.702612 2.305604 1.447031 2.491853 2.822856 9 F 4.032668 2.577837 2.353336 3.665993 4.141552 10 H 5.790678 4.416831 3.423797 3.945393 3.499508 11 N 6.324843 5.346055 4.109666 3.662310 2.534965 12 O 6.474417 5.712752 4.529174 3.802029 2.684318 13 O 7.195098 6.069032 4.868793 4.669552 3.610764 14 H 5.828637 4.838914 3.588930 3.164931 2.105959 15 H 4.934400 4.516949 3.400926 2.117737 1.082896 16 H 2.611961 2.707679 2.180776 1.080894 2.117408 17 H 1.084170 2.024877 3.228612 3.942478 5.278307 18 H 1.088068 2.095211 2.732971 2.881079 4.169010 19 H 1.088358 2.092068 2.753689 2.931237 4.236988 6 7 8 9 10 6 C 0.000000 7 C 1.478593 0.000000 8 C 2.445477 1.340703 0.000000 9 F 3.677327 2.330593 1.322476 0.000000 10 H 2.215334 1.083511 2.112453 2.606768 0.000000 11 N 1.589675 2.499156 3.614129 4.701984 2.764301 12 O 2.388030 3.461685 4.359960 5.508270 3.885085 13 O 2.362768 2.786138 4.048979 4.915206 2.559412 14 H 1.099913 2.108535 3.142884 4.285225 2.561802 15 H 2.199223 3.489724 3.904738 5.223909 4.387657 16 H 3.460094 3.942516 3.469367 4.530558 5.025673 17 H 6.048077 5.567754 4.317019 4.332934 6.427158 18 H 5.189843 5.073288 4.065992 4.546187 6.056191 19 H 5.234670 5.116816 4.087704 4.553847 6.104734 11 12 13 14 15 11 N 0.000000 12 O 1.209361 0.000000 13 O 1.205289 2.177672 0.000000 14 H 2.100286 2.954400 2.592090 0.000000 15 H 2.798605 2.574806 3.949427 2.540804 0.000000 16 H 4.530917 4.452488 5.614531 4.069430 2.452843 17 H 7.229083 7.426713 8.026525 6.744732 6.001933 18 H 6.175469 6.132156 7.126610 5.989912 4.715413 19 H 6.547482 6.701395 7.462801 5.759405 4.802539 16 17 18 19 16 H 0.000000 17 H 3.695398 0.000000 18 H 2.401761 1.788264 0.000000 19 H 2.460091 1.788511 1.805837 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.633700 -1.044936 -0.319404 2 8 0 -2.701984 0.081283 -0.219875 3 6 0 -1.461026 -0.061810 0.070911 4 6 0 -0.814643 -1.314715 0.333641 5 6 0 0.511842 -1.343581 0.587897 6 6 0 1.318923 -0.108107 0.668973 7 6 0 0.626297 1.158372 0.348758 8 6 0 -0.690377 1.162676 0.096101 9 9 0 -1.350916 2.276211 -0.173474 10 1 0 1.197708 2.078890 0.337226 11 7 0 2.635773 -0.216427 -0.214904 12 8 0 2.820416 -1.269687 -0.779798 13 8 0 3.327793 0.770395 -0.211566 14 1 0 1.747199 -0.032924 1.679288 15 1 0 1.019824 -2.285188 0.755212 16 1 0 -1.390400 -2.229003 0.303436 17 1 0 -4.572967 -0.587788 -0.609605 18 1 0 -3.286409 -1.734977 -1.085645 19 1 0 -3.720813 -1.523243 0.654329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8487262 0.5841775 0.4700578 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 704.1698675472 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= 1.41D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.001861 0.002009 -0.003920 Ang= -0.55 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.002779 0.000250 -0.001168 Ang= 0.35 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) = -651.003719232 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 -0.000024786 -0.000118807 0.000233735 2 8 -0.000171673 -0.000022569 -0.000338152 3 6 0.000478438 0.000356294 0.000388107 4 6 0.002378905 0.000001916 0.002076771 5 6 -0.002795796 0.000126889 -0.002200684 6 6 -0.000262778 0.001929488 0.000248252 7 6 -0.000536477 -0.000586996 0.000122731 8 6 0.000260504 -0.000009352 -0.000475060 9 9 -0.000003039 -0.000170755 0.000134408 10 1 0.000035439 0.000259213 -0.000180445 11 7 0.000207589 -0.001490966 -0.001100052 12 8 -0.000050228 -0.000341496 0.000409538 13 8 -0.000029835 0.000615411 0.000656083 14 1 0.000504759 -0.000564415 0.000023567 15 1 -0.000124737 0.000227429 -0.000021564 16 1 0.000099910 -0.000268881 0.000096183 17 1 -0.000082625 -0.000046948 -0.000031832 18 1 0.000020779 0.000135630 0.000015075 19 1 0.000095652 -0.000031087 -0.000056660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795796 RMS 0.000768452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003336405 RMS 0.000441779 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 DE= -5.06D-04 DEPred=-4.11D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 8.3835D-01 1.0315D+00 Trust test= 1.23D+00 RLast= 3.44D-01 DXMaxT set to 8.38D-01 ITU= 1 -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00473 0.01323 0.01487 0.01534 Eigenvalues --- 0.01594 0.01847 0.02016 0.02596 0.02703 Eigenvalues --- 0.02803 0.03697 0.05754 0.06996 0.07790 Eigenvalues --- 0.10451 0.11004 0.14931 0.15978 0.15998 Eigenvalues --- 0.16006 0.16023 0.16146 0.17875 0.20434 Eigenvalues --- 0.21068 0.23001 0.24520 0.24595 0.24879 Eigenvalues --- 0.24993 0.25039 0.26695 0.27580 0.30843 Eigenvalues --- 0.31768 0.31963 0.31996 0.32224 0.33280 Eigenvalues --- 0.33761 0.34646 0.40603 0.44823 0.50559 Eigenvalues --- 0.51895 0.53875 0.59930 0.63223 0.94292 Eigenvalues --- 0.95491 RFO step: Lambda=-3.98776430D-04 EMin= 1.12846458D-03 Quartic linear search produced a step of 0.29532. Iteration 1 RMS(Cart)= 0.07658222 RMS(Int)= 0.00478260 Iteration 2 RMS(Cart)= 0.00566269 RMS(Int)= 0.00011222 Iteration 3 RMS(Cart)= 0.00003046 RMS(Int)= 0.00011018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76854 -0.00015 0.00075 -0.00091 -0.00015 2.76839 R2 2.04878 0.00008 -0.00041 0.00066 0.00024 2.04903 R3 2.05615 0.00010 -0.00041 0.00063 0.00022 2.05637 R4 2.05670 0.00007 -0.00044 0.00051 0.00008 2.05678 R5 2.42372 0.00023 -0.00047 0.00295 0.00249 2.42621 R6 2.71003 -0.00032 0.00069 -0.00297 -0.00225 2.70778 R7 2.73449 -0.00047 -0.00046 -0.00541 -0.00587 2.72862 R8 2.55291 -0.00334 0.00480 -0.00564 -0.00082 2.55209 R9 2.04259 -0.00005 -0.00000 0.00030 0.00030 2.04289 R10 2.79293 0.00026 -0.00286 0.00091 -0.00195 2.79098 R11 2.04638 -0.00013 -0.00008 -0.00022 -0.00030 2.04607 R12 2.79414 0.00013 -0.00161 -0.00168 -0.00330 2.79083 R13 3.00405 -0.00082 -0.00069 -0.00626 -0.00695 2.99710 R14 2.07853 0.00067 0.00134 0.00555 0.00689 2.08542 R15 2.53356 -0.00032 0.00122 0.00091 0.00210 2.53566 R16 2.04754 -0.00013 -0.00016 -0.00010 -0.00026 2.04728 R17 2.49912 0.00003 -0.00011 0.00042 0.00031 2.49943 R18 2.28536 -0.00047 -0.00148 -0.00286 -0.00434 2.28102 R19 2.27767 0.00076 -0.00077 0.00043 -0.00034 2.27732 A1 1.81833 0.00006 -0.00061 0.00090 0.00029 1.81861 A2 1.90961 -0.00014 0.00021 -0.00034 -0.00013 1.90948 A3 1.90494 0.00007 -0.00025 0.00071 0.00046 1.90540 A4 1.93417 0.00001 -0.00002 -0.00123 -0.00125 1.93292 A5 1.93419 0.00000 0.00037 -0.00026 0.00012 1.93430 A6 1.95723 0.00000 0.00023 0.00029 0.00052 1.95775 A7 2.14714 -0.00013 0.00046 -0.00229 -0.00183 2.14531 A8 2.18353 -0.00018 0.00024 -0.00075 -0.00046 2.18307 A9 2.00957 0.00017 0.00005 0.00128 0.00136 2.01093 A10 2.08985 0.00001 -0.00029 -0.00037 -0.00077 2.08909 A11 2.08945 0.00038 -0.00031 0.00245 0.00206 2.09151 A12 2.08724 -0.00006 -0.00062 0.00080 0.00021 2.08745 A13 2.10623 -0.00031 0.00089 -0.00309 -0.00217 2.10405 A14 2.12781 0.00038 -0.00144 -0.00256 -0.00437 2.12344 A15 2.10396 -0.00025 0.00185 0.00112 0.00273 2.10669 A16 2.05130 -0.00014 -0.00018 0.00128 0.00086 2.05216 A17 2.03569 -0.00032 0.00183 -0.00156 -0.00037 2.03533 A18 1.94432 -0.00020 0.00514 0.00819 0.01307 1.95739 A19 1.89669 0.00005 -0.00443 -0.01152 -0.01592 1.88077 A20 1.90286 0.00082 0.00361 0.01688 0.02029 1.92315 A21 1.89946 0.00005 -0.00453 -0.00759 -0.01211 1.88735 A22 1.76484 -0.00041 -0.00236 -0.00580 -0.00796 1.75688 A23 2.09856 -0.00027 -0.00059 -0.00122 -0.00201 2.09655 A24 2.07483 0.00013 0.00022 0.00044 0.00071 2.07554 A25 2.10969 0.00013 0.00036 0.00061 0.00102 2.11071 A26 2.12186 -0.00018 0.00025 -0.00020 -0.00011 2.12175 A27 2.02969 0.00022 -0.00009 0.00244 0.00242 2.03211 A28 2.13133 -0.00003 -0.00024 -0.00216 -0.00234 2.12899 A29 2.03257 -0.00017 0.00115 -0.00293 -0.00186 2.03071 A30 2.00235 0.00047 -0.00149 0.00107 -0.00050 2.00185 A31 2.24810 -0.00030 0.00029 0.00163 0.00184 2.24995 D1 -3.10783 -0.00010 -0.00478 -0.01781 -0.02259 -3.13042 D2 -1.03893 -0.00012 -0.00503 -0.01893 -0.02396 -1.06288 D3 1.10867 -0.00016 -0.00477 -0.01833 -0.02310 1.08557 D4 0.00182 -0.00019 0.00204 -0.00782 -0.00580 -0.00398 D5 3.12014 -0.00001 0.00198 0.00042 0.00242 3.12256 D6 3.10443 0.00015 0.00054 0.00770 0.00821 3.11265 D7 -0.01252 -0.00001 0.00323 0.00029 0.00349 -0.00903 D8 -0.01289 -0.00003 0.00059 -0.00091 -0.00037 -0.01326 D9 -3.12984 -0.00020 0.00328 -0.00832 -0.00510 -3.13494 D10 -3.10896 -0.00015 0.00207 -0.01339 -0.01137 -3.12033 D11 0.00650 -0.00003 -0.00293 -0.00984 -0.01276 -0.00626 D12 0.01070 0.00002 0.00202 -0.00564 -0.00362 0.00708 D13 3.12616 0.00014 -0.00297 -0.00208 -0.00502 3.12114 D14 0.05203 0.00004 0.00280 0.02966 0.03244 0.08447 D15 -3.10562 -0.00011 -0.01573 0.01769 0.00192 -3.10370 D16 -3.11448 0.00021 0.00007 0.03721 0.03725 -3.07723 D17 0.01105 0.00006 -0.01846 0.02524 0.00673 0.01778 D18 -0.08464 -0.00002 -0.00825 -0.04999 -0.05822 -0.14286 D19 -2.28437 -0.00071 -0.01923 -0.07979 -0.09900 -2.38337 D20 2.06931 -0.00015 -0.01668 -0.07078 -0.08735 1.98196 D21 3.07255 0.00013 0.00980 -0.03837 -0.02863 3.04392 D22 0.87282 -0.00057 -0.00118 -0.06817 -0.06941 0.80341 D23 -1.05668 -0.00000 0.00137 -0.05916 -0.05777 -1.11445 D24 0.08075 -0.00003 0.01070 0.04277 0.05350 0.13425 D25 -3.07670 0.00000 0.00909 0.03068 0.03981 -3.03689 D26 2.30102 0.00016 0.02225 0.06788 0.09021 2.39123 D27 -0.85643 0.00019 0.02065 0.05579 0.07651 -0.77992 D28 -2.07177 0.00011 0.01909 0.06561 0.08467 -1.98711 D29 1.05396 0.00013 0.01749 0.05352 0.07098 1.12493 D30 -0.04029 -0.00007 -0.03172 -0.13592 -0.16751 -0.20779 D31 3.11905 -0.00013 -0.02580 -0.12340 -0.14908 2.96997 D32 -2.31146 -0.00014 -0.04074 -0.15381 -0.19469 -2.50614 D33 0.84788 -0.00021 -0.03482 -0.14129 -0.17626 0.67162 D34 1.97220 -0.00031 -0.03593 -0.14889 -0.18481 1.78739 D35 -1.15166 -0.00038 -0.03001 -0.13637 -0.16638 -1.31803 D36 -0.04661 -0.00001 -0.00777 -0.01667 -0.02438 -0.07100 D37 3.12264 -0.00013 -0.00249 -0.02051 -0.02298 3.09966 D38 3.11116 -0.00003 -0.00613 -0.00434 -0.01041 3.10075 D39 -0.00277 -0.00016 -0.00085 -0.00817 -0.00901 -0.01178 Item Value Threshold Converged? Maximum Force 0.003336 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.379462 0.001800 NO RMS Displacement 0.076114 0.001200 NO Predicted change in Energy=-2.659594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053070 -0.196999 -0.015335 2 8 0 0.053041 0.006517 1.431543 3 6 0 1.177144 0.038649 2.051015 4 6 0 2.461380 -0.120402 1.435683 5 6 0 3.581104 -0.034383 2.185811 6 6 0 3.521174 0.116636 3.653770 7 6 0 2.187108 0.355894 4.240362 8 6 0 1.089457 0.273608 3.472992 9 9 0 -0.125924 0.434719 3.969248 10 1 0 2.111293 0.569810 5.299696 11 7 0 4.554813 1.195068 4.186654 12 8 0 5.385704 1.576148 3.398364 13 8 0 4.420000 1.491464 5.346939 14 1 0 3.934572 -0.802259 4.103853 15 1 0 4.559677 -0.117477 1.729953 16 1 0 2.525558 -0.290080 0.369960 17 1 0 -1.118751 -0.159148 -0.211796 18 1 0 0.463175 0.609232 -0.532663 19 1 0 0.352820 -1.174370 -0.269523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464969 0.000000 3 C 2.416352 1.283895 0.000000 4 C 2.904097 2.411685 1.432898 0.000000 5 C 4.251906 3.608022 2.408844 1.350508 0.000000 6 C 5.131853 4.120482 2.840666 2.469668 1.476923 7 C 4.840976 3.544823 2.431854 2.858026 2.513309 8 C 3.700711 2.304996 1.443923 2.487578 2.821347 9 F 4.035006 2.579793 2.352547 3.663504 4.140382 10 H 5.789820 4.417726 3.421797 3.940755 3.495951 11 N 6.389613 5.410106 4.160158 3.698753 2.542250 12 O 6.661656 5.896561 4.678807 3.909229 2.705675 13 O 7.184236 6.050267 4.846638 4.661784 3.608973 14 H 5.765010 4.781386 3.539023 3.123197 2.096059 15 H 4.932523 4.518207 3.401321 2.118832 1.082735 16 H 2.608915 2.707078 2.179961 1.081052 2.115862 17 H 1.084299 2.025118 3.229639 3.941196 5.277567 18 H 1.088185 2.095133 2.740567 2.898202 4.186385 19 H 1.088399 2.092364 2.745145 2.909399 4.213081 6 7 8 9 10 6 C 0.000000 7 C 1.476844 0.000000 8 C 2.443475 1.341815 0.000000 9 F 3.674511 2.330201 1.322641 0.000000 10 H 2.214092 1.083372 2.113938 2.606431 0.000000 11 N 1.585999 2.512594 3.656104 4.747073 2.756919 12 O 2.381571 3.525479 4.489980 5.657457 3.917850 13 O 2.358996 2.738583 4.010906 4.866228 2.486324 14 H 1.103559 2.100854 3.106471 4.246865 2.576230 15 H 2.198719 3.486447 3.903019 5.222473 4.382922 16 H 3.455441 3.938507 3.465391 4.528859 5.021286 17 H 6.045458 5.569172 4.317536 4.338146 6.429705 18 H 5.207709 5.081131 4.068187 4.543644 6.060879 19 H 5.205515 5.103468 4.079913 4.559116 6.095128 11 12 13 14 15 11 N 0.000000 12 O 1.207064 0.000000 13 O 1.205108 2.176397 0.000000 14 H 2.093054 2.874078 2.653690 0.000000 15 H 2.785351 2.516800 3.961160 2.548545 0.000000 16 H 4.570634 4.564479 5.615436 4.023631 2.452960 17 H 7.305450 7.638877 8.018841 6.676413 6.001388 18 H 6.273489 6.373319 7.141745 5.961559 4.735912 19 H 6.567229 6.807986 7.429217 5.665142 4.776251 16 17 18 19 16 H 0.000000 17 H 3.692772 0.000000 18 H 2.424235 1.787695 0.000000 19 H 2.431398 1.788723 1.806283 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.655871 -1.057927 -0.296761 2 8 0 -2.729638 0.072272 -0.192476 3 6 0 -1.477566 -0.072046 0.052214 4 6 0 -0.818201 -1.327308 0.258974 5 6 0 0.514274 -1.358475 0.476719 6 6 0 1.306675 -0.119655 0.613569 7 6 0 0.609484 1.147913 0.316477 8 6 0 -0.713865 1.152645 0.094685 9 9 0 -1.382795 2.271645 -0.128364 10 1 0 1.178733 2.069647 0.308955 11 7 0 2.673963 -0.192905 -0.186776 12 8 0 2.995145 -1.280507 -0.600258 13 8 0 3.269784 0.851880 -0.262322 14 1 0 1.679711 -0.071557 1.651053 15 1 0 1.032434 -2.301162 0.599873 16 1 0 -1.390363 -2.243735 0.220707 17 1 0 -4.612742 -0.598129 -0.517413 18 1 0 -3.343237 -1.707566 -1.111854 19 1 0 -3.689026 -1.582018 0.656571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8827250 0.5763094 0.4604049 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.2133527778 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= 1.43D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999981 -0.002546 0.001903 -0.005190 Ang= -0.70 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -651.003991762 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 -0.000154337 -0.000198974 0.000390418 2 8 0.000333183 0.000563399 -0.000266173 3 6 -0.000514846 -0.001456535 -0.000901923 4 6 0.001966345 0.000435966 0.000880406 5 6 -0.001738262 -0.001772439 -0.001248730 6 6 -0.000184388 0.002403243 0.000105566 7 6 -0.001344522 -0.000929249 0.000128113 8 6 0.000662091 0.000667571 0.001424451 9 9 0.000019106 0.000172980 -0.000125710 10 1 -0.000103217 -0.000204921 -0.000202164 11 7 -0.001552454 -0.003177506 -0.000946790 12 8 0.001322031 0.000679225 -0.000897975 13 8 0.000604557 0.001710888 0.001958468 14 1 0.000416859 0.000192195 -0.000386899 15 1 0.000064737 0.000328211 0.000085297 16 1 0.000071433 0.000567392 0.000062687 17 1 -0.000017601 -0.000091247 0.000021760 18 1 0.000145928 0.000077693 0.000102141 19 1 0.000003358 0.000032110 -0.000182942 ------------------------------------------------------------------- Cartesian Forces: Max 0.003177506 RMS 0.000959432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002238815 RMS 0.000554897 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 9 10 DE= -2.73D-04 DEPred=-2.66D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 1.4099D+00 1.4961D+00 Trust test= 1.02D+00 RLast= 4.99D-01 DXMaxT set to 1.41D+00 ITU= 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00076 0.00567 0.01327 0.01486 0.01543 Eigenvalues --- 0.01725 0.01928 0.02111 0.02598 0.02723 Eigenvalues --- 0.02856 0.03598 0.05828 0.06990 0.07838 Eigenvalues --- 0.10449 0.11002 0.14896 0.15978 0.15993 Eigenvalues --- 0.16011 0.16035 0.16147 0.18050 0.20543 Eigenvalues --- 0.21081 0.22996 0.24591 0.24596 0.24951 Eigenvalues --- 0.24996 0.25623 0.26687 0.27887 0.31006 Eigenvalues --- 0.31820 0.31966 0.31994 0.32221 0.33285 Eigenvalues --- 0.33768 0.34648 0.40627 0.45039 0.50695 Eigenvalues --- 0.51424 0.53768 0.59776 0.61325 0.94221 Eigenvalues --- 0.97064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-2.57880096D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.90748 -0.90748 Iteration 1 RMS(Cart)= 0.06406991 RMS(Int)= 0.00506976 Iteration 2 RMS(Cart)= 0.00552100 RMS(Int)= 0.00014672 Iteration 3 RMS(Cart)= 0.00003511 RMS(Int)= 0.00014384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76839 -0.00030 -0.00014 -0.00015 -0.00029 2.76810 R2 2.04903 0.00001 0.00022 -0.00022 -0.00000 2.04903 R3 2.05637 0.00008 0.00020 0.00003 0.00023 2.05660 R4 2.05678 0.00002 0.00007 -0.00016 -0.00009 2.05668 R5 2.42621 -0.00031 0.00226 -0.00202 0.00024 2.42645 R6 2.70778 0.00016 -0.00204 0.00174 -0.00034 2.70745 R7 2.72862 0.00101 -0.00533 0.00346 -0.00191 2.72671 R8 2.55209 -0.00213 -0.00074 0.00039 -0.00035 2.55174 R9 2.04289 -0.00015 0.00027 -0.00038 -0.00011 2.04278 R10 2.79098 0.00023 -0.00177 -0.00045 -0.00218 2.78880 R11 2.04607 -0.00000 -0.00028 0.00019 -0.00009 2.04599 R12 2.79083 0.00068 -0.00300 0.00256 -0.00041 2.79042 R13 2.99710 -0.00025 -0.00630 0.00128 -0.00503 2.99207 R14 2.08542 -0.00016 0.00625 -0.00168 0.00457 2.09000 R15 2.53566 -0.00078 0.00191 -0.00117 0.00074 2.53640 R16 2.04728 -0.00023 -0.00024 -0.00082 -0.00105 2.04622 R17 2.49943 -0.00004 0.00028 -0.00034 -0.00006 2.49937 R18 2.28102 0.00171 -0.00394 0.00248 -0.00146 2.27957 R19 2.27732 0.00224 -0.00031 0.00268 0.00237 2.27969 A1 1.81861 0.00001 0.00026 -0.00055 -0.00029 1.81832 A2 1.90948 -0.00030 -0.00012 -0.00232 -0.00244 1.90704 A3 1.90540 0.00031 0.00042 0.00207 0.00249 1.90790 A4 1.93292 0.00013 -0.00114 0.00147 0.00033 1.93326 A5 1.93430 -0.00007 0.00011 -0.00006 0.00005 1.93435 A6 1.95775 -0.00007 0.00047 -0.00062 -0.00015 1.95760 A7 2.14531 0.00005 -0.00166 0.00112 -0.00054 2.14477 A8 2.18307 0.00003 -0.00042 0.00025 -0.00013 2.18294 A9 2.01093 0.00006 0.00124 -0.00046 0.00082 2.01176 A10 2.08909 -0.00009 -0.00070 -0.00005 -0.00092 2.08817 A11 2.09151 0.00009 0.00187 -0.00035 0.00139 2.09290 A12 2.08745 0.00002 0.00019 -0.00112 -0.00089 2.08655 A13 2.10405 -0.00011 -0.00197 0.00122 -0.00072 2.10334 A14 2.12344 0.00044 -0.00397 0.00245 -0.00167 2.12177 A15 2.10669 -0.00009 0.00247 0.00177 0.00412 2.11081 A16 2.05216 -0.00034 0.00078 -0.00275 -0.00210 2.05006 A17 2.03533 -0.00006 -0.00033 0.00265 0.00149 2.03682 A18 1.95739 -0.00088 0.01186 -0.00476 0.00651 1.96390 A19 1.88077 -0.00011 -0.01445 -0.00368 -0.01817 1.86260 A20 1.92315 0.00132 0.01841 0.00908 0.02720 1.95035 A21 1.88735 -0.00003 -0.01099 0.00098 -0.01001 1.87734 A22 1.75688 -0.00029 -0.00722 -0.00577 -0.01270 1.74418 A23 2.09655 -0.00025 -0.00183 -0.00040 -0.00230 2.09425 A24 2.07554 0.00023 0.00065 0.00119 0.00183 2.07737 A25 2.11071 0.00002 0.00093 -0.00051 0.00042 2.11113 A26 2.12175 -0.00008 -0.00010 0.00102 0.00081 2.12256 A27 2.03211 -0.00006 0.00219 -0.00188 0.00036 2.03247 A28 2.12899 0.00014 -0.00212 0.00069 -0.00139 2.12760 A29 2.03071 -0.00062 -0.00169 -0.00204 -0.00383 2.02688 A30 2.00185 0.00192 -0.00046 0.00822 0.00767 2.00951 A31 2.24995 -0.00129 0.00167 -0.00616 -0.00458 2.24536 D1 -3.13042 -0.00001 -0.02050 0.00159 -0.01891 3.13385 D2 -1.06288 -0.00000 -0.02174 0.00189 -0.01985 -1.08273 D3 1.08557 -0.00008 -0.02096 0.00097 -0.02000 1.06557 D4 -0.00398 0.00018 -0.00526 0.01375 0.00849 0.00451 D5 3.12256 -0.00017 0.00220 -0.00620 -0.00401 3.11855 D6 3.11265 -0.00010 0.00745 -0.00693 0.00049 3.11314 D7 -0.00903 -0.00004 0.00317 0.00719 0.01037 0.00134 D8 -0.01326 0.00026 -0.00034 0.01385 0.01348 0.00022 D9 -3.13494 0.00032 -0.00463 0.02797 0.02336 -3.11158 D10 -3.12033 0.00027 -0.01032 0.01937 0.00903 -3.11130 D11 -0.00626 0.00012 -0.01158 0.01283 0.00125 -0.00501 D12 0.00708 -0.00005 -0.00329 0.00058 -0.00273 0.00435 D13 3.12114 -0.00020 -0.00455 -0.00597 -0.01050 3.11063 D14 0.08447 -0.00046 0.02944 -0.03909 -0.00962 0.07486 D15 -3.10370 -0.00009 0.00174 -0.00122 0.00060 -3.10311 D16 -3.07723 -0.00053 0.03380 -0.05339 -0.01959 -3.09682 D17 0.01778 -0.00016 0.00611 -0.01551 -0.00938 0.00840 D18 -0.14286 0.00048 -0.05283 0.04855 -0.00431 -0.14717 D19 -2.38337 -0.00052 -0.08984 0.03758 -0.05217 -2.43553 D20 1.98196 0.00031 -0.07927 0.04876 -0.03037 1.95158 D21 3.04392 0.00011 -0.02598 0.01171 -0.01434 3.02957 D22 0.80341 -0.00089 -0.06299 0.00073 -0.06220 0.74121 D23 -1.11445 -0.00006 -0.05242 0.01191 -0.04040 -1.15485 D24 0.13425 -0.00032 0.04855 -0.03365 0.01492 0.14918 D25 -3.03689 -0.00015 0.03612 -0.02309 0.01303 -3.02386 D26 2.39123 -0.00039 0.08186 -0.02948 0.05259 2.44381 D27 -0.77992 -0.00021 0.06943 -0.01892 0.05069 -0.72922 D28 -1.98711 -0.00011 0.07683 -0.03142 0.04539 -1.94172 D29 1.12493 0.00006 0.06441 -0.02085 0.04350 1.16843 D30 -0.20779 0.00029 -0.15201 -0.02536 -0.17712 -0.38491 D31 2.96997 0.00004 -0.13528 -0.02585 -0.16088 2.80909 D32 -2.50614 -0.00002 -0.17667 -0.03286 -0.20985 -2.71599 D33 0.67162 -0.00027 -0.15995 -0.03335 -0.19361 0.47801 D34 1.78739 -0.00033 -0.16771 -0.03452 -0.20217 1.58522 D35 -1.31803 -0.00058 -0.15098 -0.03500 -0.18593 -1.50396 D36 -0.07100 0.00010 -0.02213 0.01074 -0.01134 -0.08233 D37 3.09966 0.00026 -0.02086 0.01770 -0.00317 3.09649 D38 3.10075 -0.00008 -0.00945 -0.00007 -0.00943 3.09132 D39 -0.01178 0.00008 -0.00818 0.00688 -0.00126 -0.01304 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.363901 0.001800 NO RMS Displacement 0.064704 0.001200 NO Predicted change in Energy=-1.536732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061405 -0.211619 -0.013018 2 8 0 0.044361 -0.014335 1.434594 3 6 0 1.169458 0.031018 2.051689 4 6 0 2.454529 -0.095944 1.431076 5 6 0 3.575466 0.000645 2.177760 6 6 0 3.516231 0.142883 3.645466 7 6 0 2.181984 0.367045 4.237045 8 6 0 1.083210 0.261964 3.473388 9 9 0 -0.132455 0.405312 3.974297 10 1 0 2.106347 0.586319 5.294723 11 7 0 4.583775 1.173128 4.198550 12 8 0 5.536307 1.383580 3.488944 13 8 0 4.359056 1.599910 5.304292 14 1 0 3.917315 -0.795190 4.072481 15 1 0 4.555342 -0.057327 1.720924 16 1 0 2.518171 -0.241033 0.361756 17 1 0 -1.128686 -0.208125 -0.204330 18 1 0 0.425078 0.616545 -0.524773 19 1 0 0.376191 -1.172150 -0.278338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464817 0.000000 3 C 2.415971 1.284020 0.000000 4 C 2.903224 2.411552 1.432720 0.000000 5 C 4.251047 3.608494 2.409500 1.350321 0.000000 6 C 5.129294 4.119048 2.839011 2.467342 1.475772 7 C 4.840525 3.545224 2.431851 2.856939 2.513304 8 C 3.699926 2.304828 1.442915 2.485891 2.821043 9 F 4.035385 2.580205 2.351913 3.662201 4.140046 10 H 5.788607 4.417371 3.421022 3.938843 3.495252 11 N 6.421256 5.445715 4.191776 3.715259 2.544601 12 O 6.792847 6.027934 4.792128 3.990134 2.734338 13 O 7.148140 6.016390 4.818130 4.637343 3.598175 14 H 5.732545 4.750574 3.509549 3.099308 2.083310 15 H 4.934037 4.520264 3.403149 2.121066 1.082690 16 H 2.606824 2.705940 2.179200 1.080993 2.115219 17 H 1.084298 2.024763 3.229285 3.940376 5.277024 18 H 1.088308 2.093341 2.745014 2.907173 4.196184 19 H 1.088349 2.093987 2.739692 2.898241 4.200384 6 7 8 9 10 6 C 0.000000 7 C 1.476628 0.000000 8 C 2.442004 1.342206 0.000000 9 F 3.672861 2.329620 1.322611 0.000000 10 H 2.214601 1.082814 2.114066 2.605480 0.000000 11 N 1.583337 2.533743 3.689178 4.783583 2.771930 12 O 2.375823 3.583920 4.592203 5.772992 3.957409 13 O 2.363257 2.720040 3.984153 4.834214 2.470255 14 H 1.105980 2.095053 3.083608 4.225102 2.584967 15 H 2.196293 3.484794 3.902407 5.221798 4.379944 16 H 3.453443 3.937085 3.463289 4.527033 5.018792 17 H 6.043128 5.569306 4.317300 4.339320 6.429321 18 H 5.212531 5.081720 4.067451 4.538402 6.057567 19 H 5.194747 5.100852 4.078235 4.564209 6.094642 11 12 13 14 15 11 N 0.000000 12 O 1.206294 0.000000 13 O 1.206361 2.174443 0.000000 14 H 2.081908 2.776453 2.729285 0.000000 15 H 2.766489 2.482821 3.952909 2.545848 0.000000 16 H 4.581218 4.639808 5.586285 4.004269 2.455840 17 H 7.343393 7.784339 7.983058 6.640623 6.003126 18 H 6.317778 6.543923 7.100788 5.943354 4.749351 19 H 6.576216 6.881203 7.396843 5.622390 4.764995 16 17 18 19 16 H 0.000000 17 H 3.690678 0.000000 18 H 2.429488 1.788001 0.000000 19 H 2.421730 1.788708 1.806253 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.659869 -1.080463 -0.304481 2 8 0 -2.745030 0.056412 -0.176912 3 6 0 -1.488786 -0.081643 0.050026 4 6 0 -0.812696 -1.335547 0.202718 5 6 0 0.521877 -1.360558 0.406823 6 6 0 1.301701 -0.118504 0.571373 7 6 0 0.591658 1.149994 0.312175 8 6 0 -0.736057 1.147631 0.115490 9 9 0 -1.417211 2.266130 -0.069683 10 1 0 1.152924 2.075988 0.313433 11 7 0 2.695808 -0.173989 -0.177188 12 8 0 3.129344 -1.274934 -0.411950 13 8 0 3.208565 0.897906 -0.385584 14 1 0 1.649451 -0.097865 1.621056 15 1 0 1.054933 -2.299336 0.489060 16 1 0 -1.373482 -2.256478 0.125585 17 1 0 -4.627440 -0.624268 -0.481660 18 1 0 -3.359056 -1.689797 -1.154562 19 1 0 -3.663093 -1.646018 0.625381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8996424 0.5709123 0.4546984 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 702.4075603924 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= 1.42D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999985 -0.001400 0.000840 -0.005179 Ang= -0.62 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) = -651.004151504 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 -0.000140538 0.000051978 0.000436110 2 8 0.000094142 -0.000002379 -0.000206522 3 6 0.000201981 -0.000366420 -0.001723167 4 6 0.001086135 0.000360194 0.000442225 5 6 -0.001112883 0.000189005 -0.001068869 6 6 -0.000064811 -0.001045751 0.000921176 7 6 -0.000345567 -0.000048327 -0.000367539 8 6 0.000705125 0.000996618 0.002167859 9 9 -0.000030889 -0.000085394 -0.000128727 10 1 -0.000227923 -0.000290101 0.000056023 11 7 -0.001843817 -0.001686766 0.000950876 12 8 0.001208381 0.000146586 -0.002108968 13 8 -0.000106862 0.001224435 0.000788887 14 1 0.000158527 0.000488096 -0.000199680 15 1 0.000207492 0.000220765 0.000046597 16 1 0.000125998 -0.000083506 0.000122372 17 1 -0.000002720 -0.000054076 -0.000041561 18 1 0.000056517 -0.000008680 -0.000021767 19 1 0.000031712 -0.000006278 -0.000065326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002167859 RMS 0.000743955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002220112 RMS 0.000540005 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 10 11 DE= -1.60D-04 DEPred=-1.54D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 2.3712D+00 1.4633D+00 Trust test= 1.04D+00 RLast= 4.88D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00075 0.00573 0.01357 0.01476 0.01542 Eigenvalues --- 0.01757 0.01928 0.02080 0.02602 0.02711 Eigenvalues --- 0.02830 0.04163 0.05927 0.06765 0.07876 Eigenvalues --- 0.10448 0.11003 0.14846 0.15860 0.15979 Eigenvalues --- 0.16002 0.16048 0.16146 0.17139 0.20953 Eigenvalues --- 0.21226 0.22936 0.24498 0.24598 0.24844 Eigenvalues --- 0.24989 0.25118 0.27099 0.28049 0.31231 Eigenvalues --- 0.31883 0.31964 0.31997 0.32223 0.33297 Eigenvalues --- 0.33768 0.34655 0.40436 0.44757 0.50585 Eigenvalues --- 0.51416 0.54032 0.59214 0.60336 0.93949 Eigenvalues --- 0.94774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-1.52176712D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.52623 -0.89948 0.37326 Iteration 1 RMS(Cart)= 0.01960126 RMS(Int)= 0.00035366 Iteration 2 RMS(Cart)= 0.00040670 RMS(Int)= 0.00004220 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76810 -0.00030 -0.00009 -0.00112 -0.00122 2.76689 R2 2.04903 0.00001 -0.00009 0.00022 0.00013 2.04915 R3 2.05660 0.00003 0.00004 0.00017 0.00021 2.05681 R4 2.05668 0.00003 -0.00008 0.00026 0.00018 2.05686 R5 2.42645 -0.00008 -0.00080 0.00042 -0.00039 2.42606 R6 2.70745 -0.00007 0.00066 -0.00122 -0.00057 2.70688 R7 2.72671 0.00175 0.00119 0.00215 0.00333 2.73004 R8 2.55174 -0.00148 0.00012 -0.00401 -0.00389 2.54784 R9 2.04278 -0.00010 -0.00017 -0.00007 -0.00024 2.04254 R10 2.78880 0.00032 -0.00042 0.00232 0.00191 2.79071 R11 2.04599 0.00016 0.00007 0.00045 0.00052 2.04651 R12 2.79042 -0.00016 0.00102 -0.00061 0.00042 2.79084 R13 2.99207 -0.00084 -0.00005 -0.00392 -0.00398 2.98810 R14 2.09000 -0.00043 -0.00016 -0.00129 -0.00146 2.08854 R15 2.53640 -0.00088 -0.00039 -0.00124 -0.00163 2.53477 R16 2.04622 0.00001 -0.00046 0.00037 -0.00009 2.04614 R17 2.49937 -0.00003 -0.00015 0.00000 -0.00014 2.49923 R18 2.27957 0.00222 0.00085 0.00218 0.00304 2.28260 R19 2.27969 0.00118 0.00137 0.00047 0.00184 2.28153 A1 1.81832 0.00008 -0.00026 0.00118 0.00092 1.81924 A2 1.90704 -0.00001 -0.00123 0.00070 -0.00054 1.90650 A3 1.90790 0.00005 0.00114 -0.00040 0.00074 1.90864 A4 1.93326 0.00002 0.00064 -0.00033 0.00032 1.93357 A5 1.93435 -0.00005 -0.00002 -0.00047 -0.00049 1.93386 A6 1.95760 -0.00008 -0.00027 -0.00055 -0.00082 1.95678 A7 2.14477 0.00012 0.00040 0.00038 0.00077 2.14555 A8 2.18294 0.00013 0.00010 0.00052 0.00058 2.18351 A9 2.01176 -0.00014 -0.00008 -0.00045 -0.00056 2.01119 A10 2.08817 0.00001 -0.00020 0.00017 0.00000 2.08818 A11 2.09290 -0.00022 -0.00003 -0.00098 -0.00097 2.09193 A12 2.08655 0.00025 -0.00055 0.00168 0.00109 2.08765 A13 2.10334 -0.00002 0.00043 -0.00054 -0.00014 2.10320 A14 2.12177 0.00026 0.00075 0.00136 0.00218 2.12395 A15 2.11081 0.00002 0.00115 -0.00037 0.00075 2.11155 A16 2.05006 -0.00028 -0.00142 -0.00122 -0.00269 2.04738 A17 2.03682 0.00043 0.00092 -0.00082 0.00038 2.03720 A18 1.96390 -0.00150 -0.00145 -0.01234 -0.01372 1.95017 A19 1.86260 0.00014 -0.00362 0.00670 0.00307 1.86567 A20 1.95035 0.00072 0.00674 -0.00384 0.00293 1.95328 A21 1.87734 -0.00001 -0.00075 0.00672 0.00597 1.88330 A22 1.74418 0.00025 -0.00371 0.00686 0.00304 1.74721 A23 2.09425 -0.00044 -0.00046 -0.00065 -0.00102 2.09322 A24 2.07737 0.00042 0.00070 0.00140 0.00207 2.07944 A25 2.11113 0.00002 -0.00016 -0.00079 -0.00097 2.11015 A26 2.12256 -0.00006 0.00047 0.00054 0.00105 2.12361 A27 2.03247 -0.00015 -0.00071 -0.00048 -0.00124 2.03123 A28 2.12760 0.00021 0.00014 0.00031 0.00041 2.12801 A29 2.02688 -0.00177 -0.00132 -0.00654 -0.00783 2.01905 A30 2.00951 0.00153 0.00422 0.00446 0.00871 2.01822 A31 2.24536 0.00027 -0.00310 0.00256 -0.00051 2.24486 D1 3.13385 -0.00004 -0.00152 -0.00066 -0.00218 3.13167 D2 -1.08273 0.00002 -0.00150 -0.00007 -0.00157 -1.08431 D3 1.06557 -0.00005 -0.00190 -0.00056 -0.00246 1.06311 D4 0.00451 0.00004 0.00663 -0.00535 0.00129 0.00580 D5 3.11855 0.00002 -0.00301 0.00515 0.00213 3.12068 D6 3.11314 0.00009 -0.00281 0.00417 0.00138 3.11451 D7 0.00134 0.00000 0.00416 -0.00203 0.00214 0.00348 D8 0.00022 0.00011 0.00723 -0.00674 0.00051 0.00073 D9 -3.11158 0.00003 0.01419 -0.01294 0.00127 -3.11031 D10 -3.11130 -0.00006 0.00899 -0.01401 -0.00500 -3.11630 D11 -0.00501 -0.00003 0.00542 -0.00245 0.00297 -0.00204 D12 0.00435 -0.00008 -0.00008 -0.00412 -0.00420 0.00014 D13 3.11063 -0.00005 -0.00365 0.00744 0.00377 3.11441 D14 0.07486 -0.00001 -0.01717 0.01299 -0.00418 0.07068 D15 -3.10311 0.00002 -0.00040 0.00535 0.00498 -3.09812 D16 -3.09682 0.00008 -0.02421 0.01929 -0.00493 -3.10175 D17 0.00840 0.00012 -0.00745 0.01165 0.00424 0.01264 D18 -0.14717 -0.00018 0.01946 -0.00881 0.01067 -0.13650 D19 -2.43553 -0.00013 0.00950 0.01044 0.01991 -2.41562 D20 1.95158 0.00019 0.01662 0.00441 0.02098 1.97256 D21 3.02957 -0.00022 0.00314 -0.00143 0.00177 3.03134 D22 0.74121 -0.00017 -0.00682 0.01781 0.01101 0.75222 D23 -1.15485 0.00015 0.00030 0.01178 0.01207 -1.14278 D24 0.14918 0.00016 -0.01212 -0.00223 -0.01435 0.13483 D25 -3.02386 0.00023 -0.00800 -0.00372 -0.01173 -3.03559 D26 2.44381 -0.00092 -0.00600 -0.02529 -0.03132 2.41249 D27 -0.72922 -0.00085 -0.00188 -0.02678 -0.02870 -0.75792 D28 -1.94172 -0.00029 -0.00772 -0.01548 -0.02317 -1.96489 D29 1.16843 -0.00022 -0.00360 -0.01697 -0.02055 1.14788 D30 -0.38491 0.00034 -0.03068 -0.01191 -0.04265 -0.42756 D31 2.80909 -0.00041 -0.02901 -0.02095 -0.05002 2.75907 D32 -2.71599 0.00047 -0.03776 0.00458 -0.03312 -2.74911 D33 0.47801 -0.00028 -0.03609 -0.00446 -0.04049 0.43752 D34 1.58522 0.00008 -0.03740 -0.00517 -0.04257 1.54265 D35 -1.50396 -0.00067 -0.03574 -0.01420 -0.04994 -1.55390 D36 -0.08233 -0.00004 0.00314 0.00815 0.01127 -0.07107 D37 3.09649 -0.00006 0.00691 -0.00402 0.00289 3.09938 D38 3.09132 -0.00012 -0.00108 0.00964 0.00854 3.09986 D39 -0.01304 -0.00014 0.00270 -0.00253 0.00016 -0.01288 Item Value Threshold Converged? Maximum Force 0.002220 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.114843 0.001800 NO RMS Displacement 0.019604 0.001200 NO Predicted change in Energy=-7.440665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058583 -0.202750 -0.012038 2 8 0 0.047458 -0.009024 1.435383 3 6 0 1.171881 0.030926 2.053652 4 6 0 2.457287 -0.097815 1.434792 5 6 0 3.574836 -0.008468 2.183729 6 6 0 3.515249 0.132885 3.652522 7 6 0 2.180136 0.350553 4.245127 8 6 0 1.083918 0.256774 3.477852 9 9 0 -0.132904 0.397560 3.976474 10 1 0 2.101077 0.558179 5.304858 11 7 0 4.574449 1.180000 4.183504 12 8 0 5.537123 1.355801 3.475421 13 8 0 4.336777 1.660682 5.265222 14 1 0 3.930011 -0.797261 4.081808 15 1 0 4.556328 -0.063089 1.729299 16 1 0 2.523444 -0.237695 0.365062 17 1 0 -1.125751 -0.197247 -0.204316 18 1 0 0.429944 0.625808 -0.521438 19 1 0 0.377595 -1.163192 -0.280386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464173 0.000000 3 C 2.415724 1.283815 0.000000 4 C 2.904123 2.411464 1.432421 0.000000 5 C 4.249809 3.605887 2.406795 1.348261 0.000000 6 C 5.129710 4.118424 2.838688 2.467961 1.476781 7 C 4.841639 3.545740 2.433373 2.859341 2.514647 8 C 3.700785 2.305771 1.444677 2.487161 2.819536 9 F 4.034120 2.579726 2.352473 3.662599 4.138372 10 H 5.789001 4.417229 3.422242 3.941399 3.497785 11 N 6.401528 5.427670 4.175417 3.697379 2.531953 12 O 6.775203 6.013395 4.778290 3.970209 2.716665 13 O 7.116252 5.987808 4.794460 4.614866 3.586392 14 H 5.746469 4.764358 3.522299 3.108832 2.085916 15 H 4.934487 4.518763 3.401253 2.119885 1.082966 16 H 2.609653 2.707099 2.179499 1.080863 2.113178 17 H 1.084365 2.024959 3.229488 3.941411 5.275785 18 H 1.088418 2.092476 2.745077 2.908709 4.196497 19 H 1.088445 2.094030 2.739442 2.898617 4.198524 6 7 8 9 10 6 C 0.000000 7 C 1.476851 0.000000 8 C 2.440743 1.341342 0.000000 9 F 3.672058 2.329063 1.322535 0.000000 10 H 2.216071 1.082769 2.112678 2.604049 0.000000 11 N 1.581233 2.534663 3.678872 4.776426 2.785976 12 O 2.369570 3.587803 4.586818 5.772216 3.973594 13 O 2.368517 2.721788 3.968216 4.820206 2.493078 14 H 1.105209 2.099098 3.094511 4.236268 2.584196 15 H 2.195686 3.485223 3.900946 5.220238 4.381649 16 H 3.453751 3.939391 3.464996 4.527917 5.021294 17 H 6.043431 5.570145 4.318233 4.338035 6.429159 18 H 5.213830 5.085183 4.069176 4.538735 6.061600 19 H 5.195426 5.101064 4.079161 4.562611 6.093313 11 12 13 14 15 11 N 0.000000 12 O 1.207902 0.000000 13 O 1.207334 2.176504 0.000000 14 H 2.082115 2.754303 2.758153 0.000000 15 H 2.751131 2.454414 3.939839 2.542750 0.000000 16 H 4.560371 4.614739 5.559098 4.013196 2.454434 17 H 7.324074 7.768288 7.950280 6.655194 6.003572 18 H 6.294485 6.526182 7.058310 5.955289 4.750520 19 H 6.559760 6.860914 7.375849 5.637579 4.765592 16 17 18 19 16 H 0.000000 17 H 3.693569 0.000000 18 H 2.431926 1.788343 0.000000 19 H 2.424421 1.788543 1.805926 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.648573 -1.088450 -0.319437 2 8 0 -2.737792 0.049995 -0.184438 3 6 0 -1.482690 -0.084290 0.049802 4 6 0 -0.802571 -1.335586 0.203173 5 6 0 0.528554 -1.354329 0.416627 6 6 0 1.304745 -0.109477 0.586199 7 6 0 0.590035 1.158235 0.334838 8 6 0 -0.734672 1.149400 0.124428 9 9 0 -1.421350 2.264924 -0.057729 10 1 0 1.144450 2.088167 0.350320 11 7 0 2.685378 -0.170964 -0.182156 12 8 0 3.123665 -1.278425 -0.383314 13 8 0 3.184113 0.896325 -0.446376 14 1 0 1.664712 -0.095210 1.631047 15 1 0 1.067430 -2.290406 0.495288 16 1 0 -1.357678 -2.259122 0.118303 17 1 0 -4.617076 -0.635202 -0.499482 18 1 0 -3.341576 -1.694360 -1.169896 19 1 0 -3.654611 -1.657620 0.608313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8889598 0.5738880 0.4569460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 702.8307812012 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= 1.41D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000809 -0.000282 -0.000911 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) = -651.004261455 A.U. after 12 cycles NFock= 12 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 0.000003351 0.000022816 -0.000007646 2 8 0.000153339 0.000043924 0.000232652 3 6 -0.000119536 -0.000169050 -0.001059503 4 6 -0.000364978 0.000071458 -0.000476685 5 6 0.000249652 0.000246646 -0.000156389 6 6 -0.000116074 -0.000967641 0.000643937 7 6 0.000212293 0.000106830 -0.000365557 8 6 0.000102636 0.000319538 0.001318829 9 9 -0.000092777 -0.000018847 -0.000130400 10 1 -0.000145678 -0.000114719 0.000032308 11 7 -0.000465912 0.000101460 0.000899704 12 8 0.000603947 0.000200645 -0.000237500 13 8 0.000004522 -0.000071676 -0.000791477 14 1 0.000009823 0.000279267 -0.000055999 15 1 -0.000075922 0.000071603 0.000139535 16 1 0.000003518 -0.000101167 -0.000003424 17 1 0.000034350 0.000001497 0.000029406 18 1 -0.000025376 -0.000041249 -0.000032347 19 1 0.000028824 0.000018666 0.000020555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318829 RMS 0.000362384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914803 RMS 0.000190024 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 10 11 12 DE= -1.10D-04 DEPred=-7.44D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.4610D+00 3.8606D-01 Trust test= 1.48D+00 RLast= 1.29D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00045 0.00490 0.01296 0.01475 0.01543 Eigenvalues --- 0.01748 0.01933 0.02124 0.02603 0.02697 Eigenvalues --- 0.02820 0.04154 0.05901 0.06959 0.07634 Eigenvalues --- 0.10447 0.10998 0.14974 0.15799 0.15979 Eigenvalues --- 0.16011 0.16069 0.16138 0.17925 0.20861 Eigenvalues --- 0.21257 0.22848 0.24408 0.24844 0.24933 Eigenvalues --- 0.25087 0.25969 0.27432 0.28843 0.31227 Eigenvalues --- 0.31744 0.31964 0.31998 0.32248 0.33297 Eigenvalues --- 0.33768 0.34782 0.40273 0.44488 0.50438 Eigenvalues --- 0.51921 0.53924 0.59954 0.61257 0.93418 Eigenvalues --- 0.98883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-1.22034498D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.49556 -0.93677 -0.35510 -0.20369 Iteration 1 RMS(Cart)= 0.06134696 RMS(Int)= 0.00593977 Iteration 2 RMS(Cart)= 0.00624325 RMS(Int)= 0.00008336 Iteration 3 RMS(Cart)= 0.00005749 RMS(Int)= 0.00006581 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76689 -0.00001 -0.00201 0.00118 -0.00083 2.76606 R2 2.04915 -0.00004 0.00024 -0.00028 -0.00004 2.04911 R3 2.05681 -0.00003 0.00049 -0.00035 0.00014 2.05695 R4 2.05686 -0.00001 0.00023 -0.00021 0.00002 2.05688 R5 2.42606 -0.00029 0.00006 -0.00114 -0.00108 2.42498 R6 2.70688 0.00002 -0.00149 0.00084 -0.00067 2.70621 R7 2.73004 0.00091 0.00272 0.00060 0.00329 2.73334 R8 2.54784 0.00050 -0.00619 0.00520 -0.00098 2.54686 R9 2.04254 0.00002 -0.00037 0.00028 -0.00008 2.04245 R10 2.79071 0.00037 0.00124 0.00066 0.00193 2.79264 R11 2.04651 -0.00013 0.00067 -0.00097 -0.00029 2.04622 R12 2.79084 -0.00011 -0.00027 -0.00088 -0.00113 2.78971 R13 2.98810 0.00020 -0.01017 0.00547 -0.00471 2.98339 R14 2.08854 -0.00025 0.00178 -0.00092 0.00086 2.08940 R15 2.53477 -0.00023 -0.00160 0.00055 -0.00105 2.53372 R16 2.04614 0.00002 -0.00077 0.00030 -0.00047 2.04567 R17 2.49923 0.00003 -0.00018 0.00000 -0.00018 2.49905 R18 2.28260 0.00065 0.00285 -0.00094 0.00190 2.28451 R19 2.28153 -0.00074 0.00400 -0.00286 0.00114 2.28267 A1 1.81924 -0.00004 0.00127 -0.00095 0.00031 1.81955 A2 1.90650 0.00009 -0.00219 0.00132 -0.00087 1.90563 A3 1.90864 -0.00005 0.00260 -0.00167 0.00092 1.90956 A4 1.93357 -0.00001 0.00041 -0.00004 0.00036 1.93394 A5 1.93386 0.00003 -0.00068 0.00076 0.00009 1.93395 A6 1.95678 -0.00002 -0.00120 0.00046 -0.00074 1.95604 A7 2.14555 -0.00006 0.00048 -0.00038 0.00010 2.14565 A8 2.18351 0.00011 0.00070 0.00035 0.00106 2.18458 A9 2.01119 -0.00012 -0.00011 -0.00048 -0.00057 2.01063 A10 2.08818 0.00002 -0.00066 0.00014 -0.00059 2.08759 A11 2.09193 -0.00022 -0.00026 -0.00079 -0.00108 2.09085 A12 2.08765 0.00011 0.00118 -0.00050 0.00068 2.08833 A13 2.10320 0.00010 -0.00105 0.00136 0.00031 2.10351 A14 2.12395 0.00009 0.00144 -0.00001 0.00143 2.12538 A15 2.11155 0.00006 0.00397 -0.00056 0.00335 2.11490 A16 2.04738 -0.00015 -0.00502 0.00046 -0.00462 2.04276 A17 2.03720 0.00001 0.00133 -0.00118 -0.00011 2.03709 A18 1.95017 -0.00010 -0.01423 0.00673 -0.00787 1.94231 A19 1.86567 0.00011 -0.00880 0.00424 -0.00465 1.86103 A20 1.95328 -0.00007 0.02371 -0.00941 0.01419 1.96747 A21 1.88330 0.00003 0.00086 -0.00084 -0.00001 1.88330 A22 1.74721 0.00005 -0.00418 0.00134 -0.00285 1.74436 A23 2.09322 0.00012 -0.00323 0.00213 -0.00109 2.09213 A24 2.07944 0.00008 0.00426 -0.00108 0.00317 2.08261 A25 2.11015 -0.00020 -0.00102 -0.00112 -0.00215 2.10800 A26 2.12361 -0.00003 0.00200 -0.00066 0.00129 2.12490 A27 2.03123 -0.00018 -0.00116 -0.00078 -0.00193 2.02931 A28 2.12801 0.00021 -0.00064 0.00134 0.00071 2.12872 A29 2.01905 0.00029 -0.01423 0.00838 -0.00589 2.01316 A30 2.01822 -0.00013 0.01721 -0.00825 0.00891 2.02713 A31 2.24486 -0.00015 -0.00294 -0.00037 -0.00337 2.24149 D1 3.13167 -0.00003 -0.01843 0.00277 -0.01565 3.11602 D2 -1.08431 -0.00002 -0.01833 0.00285 -0.01548 -1.09979 D3 1.06311 -0.00002 -0.01956 0.00319 -0.01637 1.04675 D4 0.00580 0.00003 0.00549 0.00151 0.00701 0.01281 D5 3.12068 0.00003 0.00144 0.00191 0.00335 3.12403 D6 3.11451 0.00001 0.00401 -0.00174 0.00224 3.11676 D7 0.00348 -0.00001 0.00970 -0.00404 0.00567 0.00915 D8 0.00073 0.00001 0.00822 -0.00214 0.00605 0.00678 D9 -3.11031 -0.00001 0.01391 -0.00445 0.00948 -3.10083 D10 -3.11630 -0.00004 -0.00475 0.00257 -0.00221 -3.11851 D11 -0.00204 -0.00002 0.00254 -0.00128 0.00127 -0.00077 D12 0.00014 -0.00004 -0.00855 0.00294 -0.00562 -0.00548 D13 3.11441 -0.00002 -0.00125 -0.00090 -0.00215 3.11226 D14 0.07068 0.00005 -0.00502 0.00214 -0.00285 0.06782 D15 -3.09812 0.00005 0.00818 -0.00259 0.00568 -3.09244 D16 -3.10175 0.00008 -0.01073 0.00444 -0.00631 -3.10806 D17 0.01264 0.00007 0.00246 -0.00029 0.00222 0.01486 D18 -0.13650 -0.00010 0.00169 -0.00261 -0.00094 -0.13744 D19 -2.41562 0.00010 -0.01953 0.00561 -0.01381 -2.42943 D20 1.97256 0.00003 -0.00339 -0.00122 -0.00458 1.96799 D21 3.03134 -0.00010 -0.01121 0.00197 -0.00925 3.02209 D22 0.75222 0.00010 -0.03243 0.01019 -0.02212 0.73010 D23 -1.14278 0.00003 -0.01629 0.00336 -0.01289 -1.15567 D24 0.13483 0.00007 -0.00223 0.00348 0.00125 0.13608 D25 -3.03559 0.00005 -0.00215 0.00076 -0.00143 -3.03702 D26 2.41249 -0.00014 0.00091 0.00281 0.00387 2.41636 D27 -0.75792 -0.00016 0.00099 0.00009 0.00119 -0.75673 D28 -1.96489 -0.00010 0.00796 -0.00061 0.00738 -1.95750 D29 1.14788 -0.00012 0.00803 -0.00333 0.00470 1.15259 D30 -0.42756 -0.00011 -0.19687 -0.00823 -0.20504 -0.63259 D31 2.75907 -0.00029 -0.19507 -0.00294 -0.19795 2.56112 D32 -2.74911 0.00004 -0.20645 -0.00410 -0.21067 -2.95978 D33 0.43752 -0.00014 -0.20465 0.00119 -0.20358 0.23394 D34 1.54265 0.00001 -0.21428 -0.00030 -0.21453 1.32813 D35 -1.55390 -0.00018 -0.21247 0.00498 -0.20744 -1.76134 D36 -0.07107 -0.00001 0.00555 -0.00372 0.00186 -0.06920 D37 3.09938 -0.00003 -0.00214 0.00038 -0.00177 3.09761 D38 3.09986 0.00000 0.00539 -0.00095 0.00449 3.10436 D39 -0.01288 -0.00001 -0.00230 0.00314 0.00086 -0.01201 Item Value Threshold Converged? Maximum Force 0.000915 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.331429 0.001800 NO RMS Displacement 0.063187 0.001200 NO Predicted change in Energy=-7.117541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064636 -0.203981 -0.007967 2 8 0 0.044724 -0.015582 1.439468 3 6 0 1.170270 0.029329 2.054156 4 6 0 2.455157 -0.079922 1.431311 5 6 0 3.572194 0.010710 2.179925 6 6 0 3.514845 0.137238 3.651185 7 6 0 2.180075 0.339950 4.248361 8 6 0 1.084127 0.244671 3.481859 9 9 0 -0.133459 0.369932 3.982500 10 1 0 2.098338 0.535398 5.309951 11 7 0 4.583054 1.172762 4.179438 12 8 0 5.635021 1.180417 3.583811 13 8 0 4.267953 1.811702 5.154929 14 1 0 3.934254 -0.798016 4.065781 15 1 0 4.554996 -0.023530 1.726707 16 1 0 2.521130 -0.202885 0.359537 17 1 0 -1.132588 -0.221174 -0.195009 18 1 0 0.403126 0.638212 -0.514651 19 1 0 0.391693 -1.152603 -0.284764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.463736 0.000000 3 C 2.414908 1.283244 0.000000 4 C 2.904526 2.411306 1.432064 0.000000 5 C 4.249647 3.604444 2.405286 1.347742 0.000000 6 C 5.130157 4.117862 2.838869 2.469400 1.477804 7 C 4.842615 3.546266 2.435308 2.861422 2.514920 8 C 3.701328 2.306393 1.446419 2.487938 2.817845 9 F 4.032114 2.578252 2.352495 3.662222 4.136446 10 H 5.788384 4.416055 3.423100 3.943322 3.499230 11 N 6.405529 5.432866 4.179874 3.694505 2.523936 12 O 6.877755 6.105738 4.857864 4.041441 2.755787 13 O 7.034899 5.914329 4.731520 4.552999 3.546590 14 H 5.739288 4.757958 3.517206 3.105450 2.083646 15 H 4.937880 4.519417 3.400939 2.121264 1.082811 16 H 2.611752 2.708122 2.179560 1.080819 2.112858 17 H 1.084344 2.024808 3.228723 3.941673 5.275325 18 H 1.088493 2.091526 2.749185 2.917759 4.206838 19 H 1.088456 2.094321 2.733806 2.890232 4.188505 6 7 8 9 10 6 C 0.000000 7 C 1.476253 0.000000 8 C 2.438977 1.340786 0.000000 9 F 3.670701 2.328953 1.322440 0.000000 10 H 2.217325 1.082522 2.110703 2.602004 0.000000 11 N 1.578744 2.544137 3.686524 4.788404 2.803231 12 O 2.363875 3.617272 4.647220 5.838767 3.987948 13 O 2.373236 2.710564 3.923200 4.777627 2.521946 14 H 1.105664 2.098915 3.090532 4.232886 2.587767 15 H 2.193484 3.482974 3.898644 5.217761 4.380320 16 H 3.455155 3.941312 3.466148 4.527784 5.022988 17 H 6.043203 5.570649 4.318587 4.335810 6.427742 18 H 5.223788 5.092425 4.073172 4.536989 6.067149 19 H 5.187433 5.096591 4.076676 4.561079 6.087924 11 12 13 14 15 11 N 0.000000 12 O 1.208910 0.000000 13 O 1.207938 2.176190 0.000000 14 H 2.077938 2.653130 2.847495 0.000000 15 H 2.729064 2.462676 3.899124 2.540948 0.000000 16 H 4.553633 4.691031 5.486869 4.010903 2.457220 17 H 7.331262 7.876831 7.868943 6.645297 6.006719 18 H 6.308091 6.668141 6.961185 5.959193 4.764411 19 H 6.550109 6.921079 7.307718 5.621629 4.759613 16 17 18 19 16 H 0.000000 17 H 3.695607 0.000000 18 H 2.440818 1.788612 0.000000 19 H 2.419006 1.788588 1.805546 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.643548 -1.105713 -0.338236 2 8 0 -2.740680 0.035329 -0.178939 3 6 0 -1.484150 -0.095343 0.046386 4 6 0 -0.791622 -1.343859 0.157820 5 6 0 0.539523 -1.354890 0.368391 6 6 0 1.305265 -0.107756 0.573820 7 6 0 0.579085 1.159706 0.360451 8 6 0 -0.745414 1.143644 0.152726 9 9 0 -1.444606 2.256469 0.005755 10 1 0 1.121794 2.095378 0.403329 11 7 0 2.688911 -0.153189 -0.185054 12 8 0 3.231778 -1.233128 -0.207198 13 8 0 3.093709 0.899590 -0.617384 14 1 0 1.660981 -0.123657 1.620580 15 1 0 1.092556 -2.284837 0.411196 16 1 0 -1.336530 -2.269890 0.040721 17 1 0 -4.618891 -0.655709 -0.486574 18 1 0 -3.344813 -1.678654 -1.214201 19 1 0 -3.629302 -1.707594 0.568556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8957536 0.5713940 0.4563767 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 702.6464929030 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= 1.39D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 -0.001213 -0.000320 -0.004708 Ang= -0.56 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) = -651.004295815 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091436 0.000013696 -0.000257729 2 8 -0.000132100 -0.000140309 0.000279890 3 6 0.000372851 0.000362773 -0.000268595 4 6 -0.001080043 -0.000065357 -0.000734218 5 6 0.001078581 0.001313554 0.000850623 6 6 0.000168397 -0.002316689 0.000264638 7 6 0.000488102 0.000686639 -0.000367884 8 6 -0.000350244 0.000108511 0.000545654 9 9 -0.000026830 -0.000111377 -0.000051638 10 1 -0.000157762 -0.000061095 0.000124104 11 7 0.001343021 0.000638690 0.001910345 12 8 -0.001198766 -0.000115126 -0.000872534 13 8 -0.000625984 -0.000295046 -0.001195904 14 1 -0.000209265 0.000415994 -0.000167207 15 1 0.000264778 -0.000269006 -0.000058374 16 1 0.000027465 -0.000172422 -0.000040170 17 1 0.000028430 0.000042570 0.000012600 18 1 -0.000077673 -0.000037068 -0.000034642 19 1 -0.000004394 0.000001067 0.000061039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316689 RMS 0.000636293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296186 RMS 0.000343521 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 12 13 DE= -3.44D-05 DEPred=-7.12D-05 R= 4.83D-01 Trust test= 4.83D-01 RLast= 5.09D-01 DXMaxT set to 1.46D+00 ITU= 0 1 1 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00073 0.00490 0.01292 0.01475 0.01541 Eigenvalues --- 0.01752 0.01933 0.02130 0.02603 0.02697 Eigenvalues --- 0.02814 0.04298 0.05991 0.06985 0.07853 Eigenvalues --- 0.10452 0.10995 0.14961 0.15795 0.15978 Eigenvalues --- 0.16015 0.16069 0.16138 0.17938 0.20914 Eigenvalues --- 0.21381 0.22897 0.24387 0.24910 0.24974 Eigenvalues --- 0.25427 0.25969 0.27417 0.29804 0.31242 Eigenvalues --- 0.31781 0.31964 0.31998 0.32233 0.33310 Eigenvalues --- 0.33769 0.34880 0.40260 0.44579 0.50422 Eigenvalues --- 0.51803 0.53681 0.59918 0.61372 0.93872 Eigenvalues --- 0.98451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-9.49577776D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76440 0.55971 -0.61109 0.18064 0.10634 Iteration 1 RMS(Cart)= 0.03840987 RMS(Int)= 0.00165914 Iteration 2 RMS(Cart)= 0.00181959 RMS(Int)= 0.00003183 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00003175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76606 0.00021 -0.00010 0.00064 0.00054 2.76660 R2 2.04911 -0.00003 0.00003 -0.00008 -0.00005 2.04906 R3 2.05695 -0.00005 -0.00006 -0.00008 -0.00013 2.05682 R4 2.05688 -0.00002 0.00007 -0.00006 0.00001 2.05689 R5 2.42498 0.00006 -0.00020 -0.00023 -0.00044 2.42454 R6 2.70621 0.00003 0.00031 0.00020 0.00051 2.70672 R7 2.73334 0.00038 0.00148 -0.00021 0.00127 2.73460 R8 2.54686 0.00115 -0.00084 0.00174 0.00091 2.54777 R9 2.04245 0.00006 -0.00006 0.00017 0.00011 2.04256 R10 2.79264 -0.00027 0.00099 -0.00044 0.00056 2.79320 R11 2.04622 0.00027 0.00030 0.00004 0.00034 2.04655 R12 2.78971 -0.00010 0.00087 0.00046 0.00133 2.79104 R13 2.98339 -0.00023 0.00200 0.00159 0.00359 2.98699 R14 2.08940 -0.00049 -0.00272 -0.00056 -0.00328 2.08612 R15 2.53372 0.00007 -0.00072 0.00026 -0.00047 2.53325 R16 2.04567 0.00012 0.00041 0.00004 0.00045 2.04612 R17 2.49905 -0.00001 -0.00002 0.00000 -0.00002 2.49903 R18 2.28451 -0.00061 0.00142 -0.00105 0.00037 2.28488 R19 2.28267 -0.00096 -0.00032 -0.00102 -0.00134 2.28134 A1 1.81955 -0.00004 0.00028 -0.00056 -0.00028 1.81927 A2 1.90563 0.00012 0.00075 0.00019 0.00094 1.90657 A3 1.90956 -0.00009 -0.00074 -0.00029 -0.00103 1.90853 A4 1.93394 -0.00006 0.00005 -0.00015 -0.00010 1.93384 A5 1.93395 0.00003 -0.00020 0.00036 0.00016 1.93411 A6 1.95604 0.00003 -0.00010 0.00038 0.00027 1.95631 A7 2.14565 -0.00008 0.00058 -0.00061 -0.00003 2.14562 A8 2.18458 -0.00004 0.00002 -0.00027 -0.00025 2.18433 A9 2.01063 -0.00016 -0.00043 -0.00013 -0.00056 2.01007 A10 2.08759 0.00020 0.00048 0.00039 0.00090 2.08849 A11 2.09085 -0.00021 -0.00068 -0.00005 -0.00071 2.09014 A12 2.08833 0.00013 0.00043 -0.00009 0.00033 2.08866 A13 2.10351 0.00008 0.00032 0.00018 0.00050 2.10400 A14 2.12538 -0.00027 0.00131 -0.00023 0.00108 2.12646 A15 2.11490 0.00017 -0.00202 -0.00016 -0.00219 2.11272 A16 2.04276 0.00009 0.00073 0.00034 0.00106 2.04382 A17 2.03709 0.00036 -0.00024 -0.00049 -0.00069 2.03640 A18 1.94231 -0.00067 -0.00585 0.00023 -0.00547 1.93683 A19 1.86103 0.00009 0.00900 0.00052 0.00957 1.87059 A20 1.96747 -0.00020 -0.01236 -0.00226 -0.01469 1.95278 A21 1.88330 0.00004 0.00610 0.00096 0.00704 1.89033 A22 1.74436 0.00043 0.00615 0.00163 0.00781 1.75217 A23 2.09213 0.00002 0.00080 0.00090 0.00170 2.09383 A24 2.08261 0.00013 -0.00068 -0.00010 -0.00077 2.08184 A25 2.10800 -0.00015 -0.00004 -0.00084 -0.00088 2.10713 A26 2.12490 -0.00015 -0.00019 -0.00083 -0.00102 2.12388 A27 2.02931 -0.00002 -0.00031 0.00009 -0.00023 2.02908 A28 2.12872 0.00017 0.00061 0.00068 0.00128 2.13000 A29 2.01316 -0.00102 0.00015 0.00148 0.00161 2.01477 A30 2.02713 -0.00022 -0.00142 -0.00220 -0.00364 2.02350 A31 2.24149 0.00130 0.00175 0.00102 0.00276 2.24425 D1 3.11602 0.00000 0.01081 -0.00061 0.01020 3.12622 D2 -1.09979 -0.00003 0.01138 -0.00099 0.01039 -1.08940 D3 1.04675 0.00003 0.01125 -0.00059 0.01067 1.05741 D4 0.01281 -0.00002 -0.00305 -0.00012 -0.00318 0.00963 D5 3.12403 0.00007 0.00079 -0.00039 0.00041 3.12443 D6 3.11676 0.00008 -0.00110 0.00055 -0.00054 3.11622 D7 0.00915 0.00002 -0.00399 -0.00089 -0.00489 0.00426 D8 0.00678 -0.00001 -0.00509 0.00083 -0.00425 0.00253 D9 -3.10083 -0.00006 -0.00798 -0.00061 -0.00860 -3.10943 D10 -3.11851 -0.00008 -0.00248 0.00196 -0.00052 -3.11902 D11 -0.00077 -0.00007 0.00166 -0.00045 0.00119 0.00042 D12 -0.00548 0.00000 0.00113 0.00170 0.00284 -0.00264 D13 3.11226 0.00001 0.00528 -0.00071 0.00455 3.11680 D14 0.06782 0.00016 -0.00137 -0.00091 -0.00231 0.06551 D15 -3.09244 -0.00002 -0.00010 -0.00480 -0.00493 -3.09737 D16 -3.10806 0.00022 0.00155 0.00053 0.00208 -3.10598 D17 0.01486 0.00003 0.00283 -0.00336 -0.00055 0.01432 D18 -0.13744 -0.00033 0.01111 -0.00119 0.00995 -0.12749 D19 -2.42943 0.00028 0.03521 0.00239 0.03748 -2.39195 D20 1.96799 0.00002 0.02588 0.00013 0.02600 1.99399 D21 3.02209 -0.00016 0.00991 0.00255 0.01250 3.03459 D22 0.73010 0.00046 0.03401 0.00612 0.04004 0.77014 D23 -1.15567 0.00020 0.02469 0.00387 0.02856 -1.12711 D24 0.13608 0.00035 -0.01492 0.00373 -0.01116 0.12491 D25 -3.03702 0.00029 -0.01144 0.00210 -0.00929 -3.04631 D26 2.41636 -0.00049 -0.03575 0.00128 -0.03457 2.38179 D27 -0.75673 -0.00055 -0.03227 -0.00035 -0.03271 -0.78944 D28 -1.95750 -0.00005 -0.03128 0.00264 -0.02866 -1.98616 D29 1.15259 -0.00011 -0.02780 0.00101 -0.02679 1.12580 D30 -0.63259 0.00047 0.10313 0.00105 0.10418 -0.52841 D31 2.56112 -0.00061 0.09245 -0.00448 0.08797 2.64910 D32 -2.95978 0.00076 0.11982 0.00363 0.12348 -2.83630 D33 0.23394 -0.00032 0.10915 -0.00190 0.10727 0.34121 D34 1.32813 0.00056 0.11442 0.00252 0.11690 1.44502 D35 -1.76134 -0.00052 0.10374 -0.00301 0.10069 -1.66065 D36 -0.06920 -0.00016 0.00906 -0.00397 0.00506 -0.06414 D37 3.09761 -0.00016 0.00470 -0.00141 0.00328 3.10089 D38 3.10436 -0.00010 0.00552 -0.00233 0.00316 3.10752 D39 -0.01201 -0.00011 0.00117 0.00023 0.00138 -0.01064 Item Value Threshold Converged? Maximum Force 0.001296 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.214505 0.001800 NO RMS Displacement 0.038460 0.001200 NO Predicted change in Energy=-3.351243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058299 -0.192063 -0.009115 2 8 0 0.049959 -0.003673 1.438692 3 6 0 1.174425 0.030068 2.055585 4 6 0 2.459355 -0.096667 1.435524 5 6 0 3.575835 -0.015884 2.186953 6 6 0 3.517729 0.120171 3.657629 7 6 0 2.182071 0.330774 4.251817 8 6 0 1.086665 0.246974 3.483632 9 9 0 -0.131089 0.383249 3.980952 10 1 0 2.099530 0.524662 5.313875 11 7 0 4.565042 1.188002 4.168816 12 8 0 5.567069 1.293928 3.500492 13 8 0 4.278534 1.760713 5.192203 14 1 0 3.947102 -0.801504 4.087522 15 1 0 4.558502 -0.068080 1.734728 16 1 0 2.526085 -0.228767 0.364828 17 1 0 -1.125759 -0.187702 -0.199511 18 1 0 0.428183 0.639063 -0.516290 19 1 0 0.379337 -1.150637 -0.281804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464020 0.000000 3 C 2.414940 1.283012 0.000000 4 C 2.904249 2.411192 1.432335 0.000000 5 C 4.249786 3.604420 2.405439 1.348221 0.000000 6 C 5.131322 4.118792 2.840024 2.470814 1.478098 7 C 4.842329 3.545621 2.434996 2.862010 2.515236 8 C 3.701753 2.306374 1.447089 2.489400 2.818943 9 F 4.031986 2.577901 2.352901 3.663322 4.137514 10 H 5.788276 4.415532 3.422995 3.944253 3.499901 11 N 6.382395 5.409218 4.159668 3.681736 2.521042 12 O 6.794871 6.031027 4.793789 3.981926 2.721398 13 O 7.048061 5.923069 4.740147 4.568579 3.561125 14 H 5.761691 4.779180 3.536668 3.121423 2.089785 15 H 4.936720 4.518710 3.400670 2.120556 1.082990 16 H 2.611555 2.708330 2.180055 1.080876 2.113630 17 H 1.084316 2.024818 3.228580 3.941404 5.275388 18 H 1.088422 2.092395 2.746324 2.911449 4.200499 19 H 1.088461 2.093829 2.736717 2.895953 4.195238 6 7 8 9 10 6 C 0.000000 7 C 1.476955 0.000000 8 C 2.440579 1.340539 0.000000 9 F 3.672550 2.329556 1.322431 0.000000 10 H 2.217669 1.082762 2.110165 2.602373 0.000000 11 N 1.580645 2.533827 3.667986 4.768288 2.798201 12 O 2.366895 3.598662 4.601132 5.790439 3.987976 13 O 2.371734 2.706328 3.924112 4.775910 2.508123 14 H 1.103927 2.103422 3.105816 4.248134 2.583831 15 H 2.194583 3.484573 3.900202 5.219338 4.382714 16 H 3.456537 3.942095 3.467737 4.528961 5.024209 17 H 6.044360 5.569998 4.318484 4.334930 6.427082 18 H 5.218825 5.089795 4.072678 4.539098 6.066079 19 H 5.194573 5.098838 4.078252 4.558994 6.089115 11 12 13 14 15 11 N 0.000000 12 O 1.209105 0.000000 13 O 1.207231 2.177176 0.000000 14 H 2.084848 2.712882 2.809826 0.000000 15 H 2.739082 2.447488 3.921352 2.539165 0.000000 16 H 4.542566 4.625859 5.507509 4.025639 2.456250 17 H 7.304797 7.789685 7.878660 6.670032 6.005532 18 H 6.274166 6.555268 6.976403 5.971023 4.756750 19 H 6.541971 6.869805 7.324237 5.651713 4.764846 16 17 18 19 16 H 0.000000 17 H 3.695420 0.000000 18 H 2.435301 1.788470 0.000000 19 H 2.424150 1.788667 1.805656 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.635976 -1.098383 -0.342601 2 8 0 -2.729900 0.041688 -0.192205 3 6 0 -1.476739 -0.090351 0.049193 4 6 0 -0.791729 -1.340054 0.192669 5 6 0 0.537597 -1.352541 0.417249 6 6 0 1.308741 -0.105289 0.602920 7 6 0 0.587484 1.161685 0.366362 8 6 0 -0.734346 1.148201 0.143590 9 9 0 -1.428285 2.260785 -0.027953 10 1 0 1.132895 2.096332 0.402930 11 7 0 2.675483 -0.161961 -0.189068 12 8 0 3.156829 -1.263828 -0.316074 13 8 0 3.119538 0.900140 -0.552609 14 1 0 1.680787 -0.103679 1.642264 15 1 0 1.083316 -2.285265 0.488543 16 1 0 -1.340711 -2.265728 0.092468 17 1 0 -4.605703 -0.646745 -0.519783 18 1 0 -3.324476 -1.693513 -1.199018 19 1 0 -3.641863 -1.678347 0.578461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8789193 0.5765326 0.4595219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.2365520772 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= 1.42D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000964 -0.000112 0.002408 Ang= 0.30 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) = -651.004320535 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 0.000028500 -0.000043598 -0.000172425 2 8 -0.000155909 0.000005676 0.000061789 3 6 0.000167730 0.000193381 0.000127746 4 6 -0.000450113 -0.000105924 -0.000145908 5 6 0.000276801 0.000023607 0.000073255 6 6 -0.000565995 -0.000285867 -0.000116328 7 6 0.000065511 -0.000243710 -0.000049239 8 6 -0.000101303 -0.000155717 -0.000103427 9 9 0.000005949 -0.000003946 0.000009375 10 1 -0.000024126 0.000057538 -0.000069899 11 7 0.000886253 0.001161889 -0.000036551 12 8 -0.000397719 -0.000207333 0.000803786 13 8 0.000282394 -0.000439366 -0.000517126 14 1 0.000084744 0.000020902 0.000066763 15 1 -0.000082429 0.000055302 0.000030476 16 1 0.000016232 -0.000056291 0.000009578 17 1 0.000013171 0.000010787 0.000001453 18 1 -0.000040707 -0.000005088 0.000002882 19 1 -0.000008984 0.000017757 0.000023799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161889 RMS 0.000282516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939169 RMS 0.000187634 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.47D-05 DEPred=-3.35D-05 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 2.4610D+00 8.4326D-01 Trust test= 7.38D-01 RLast= 2.81D-01 DXMaxT set to 1.46D+00 ITU= 1 0 1 1 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00062 0.00483 0.01305 0.01476 0.01541 Eigenvalues --- 0.01749 0.01933 0.02143 0.02607 0.02728 Eigenvalues --- 0.02840 0.03828 0.05981 0.07028 0.07630 Eigenvalues --- 0.10454 0.10998 0.14960 0.15714 0.15981 Eigenvalues --- 0.16026 0.16053 0.16133 0.17676 0.20709 Eigenvalues --- 0.21301 0.23195 0.24313 0.24874 0.24973 Eigenvalues --- 0.25214 0.25949 0.27113 0.29630 0.31378 Eigenvalues --- 0.31832 0.31964 0.31998 0.32241 0.33309 Eigenvalues --- 0.33769 0.34810 0.40635 0.45233 0.50420 Eigenvalues --- 0.51638 0.53532 0.59899 0.61849 0.95079 Eigenvalues --- 1.01337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-5.02955445D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14008 0.41813 -0.53380 0.01303 0.06164 RFO-DIIS coefs: -0.09909 Iteration 1 RMS(Cart)= 0.03892782 RMS(Int)= 0.00212227 Iteration 2 RMS(Cart)= 0.00222149 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76660 0.00015 -0.00044 0.00060 0.00015 2.76675 R2 2.04906 -0.00001 -0.00000 -0.00004 -0.00004 2.04902 R3 2.05682 -0.00002 0.00010 -0.00009 0.00001 2.05683 R4 2.05689 -0.00003 0.00002 -0.00010 -0.00007 2.05682 R5 2.42454 0.00018 -0.00042 0.00071 0.00029 2.42483 R6 2.70672 -0.00008 -0.00055 -0.00001 -0.00056 2.70616 R7 2.73460 -0.00015 0.00144 -0.00047 0.00098 2.73558 R8 2.54777 0.00045 -0.00061 0.00125 0.00064 2.54841 R9 2.04256 -0.00000 -0.00001 -0.00003 -0.00005 2.04251 R10 2.79320 0.00011 0.00093 -0.00077 0.00015 2.79335 R11 2.04655 -0.00009 -0.00014 0.00025 0.00011 2.04667 R12 2.79104 0.00003 -0.00078 0.00011 -0.00067 2.79037 R13 2.98699 0.00094 -0.00310 0.00292 -0.00018 2.98681 R14 2.08612 0.00004 0.00084 -0.00031 0.00053 2.08665 R15 2.53325 0.00010 -0.00046 0.00023 -0.00022 2.53303 R16 2.04612 -0.00006 -0.00026 -0.00007 -0.00034 2.04579 R17 2.49903 -0.00000 -0.00008 -0.00004 -0.00012 2.49891 R18 2.28488 -0.00079 0.00070 -0.00121 -0.00051 2.28437 R19 2.28134 -0.00071 0.00055 -0.00060 -0.00005 2.28129 A1 1.81927 -0.00001 0.00018 -0.00012 0.00005 1.81932 A2 1.90657 0.00002 -0.00047 0.00007 -0.00040 1.90617 A3 1.90853 -0.00002 0.00053 -0.00012 0.00041 1.90894 A4 1.93384 -0.00002 0.00009 -0.00024 -0.00015 1.93369 A5 1.93411 0.00001 0.00007 0.00005 0.00012 1.93422 A6 1.95631 0.00002 -0.00035 0.00033 -0.00002 1.95629 A7 2.14562 0.00000 -0.00013 0.00003 -0.00010 2.14552 A8 2.18433 0.00003 0.00052 -0.00006 0.00047 2.18479 A9 2.01007 0.00002 -0.00024 0.00009 -0.00014 2.00993 A10 2.08849 -0.00005 -0.00031 -0.00000 -0.00032 2.08817 A11 2.09014 0.00004 -0.00047 0.00022 -0.00026 2.08988 A12 2.08866 -0.00000 0.00044 0.00015 0.00060 2.08926 A13 2.10400 -0.00004 -0.00000 -0.00038 -0.00038 2.10362 A14 2.12646 0.00002 0.00051 -0.00037 0.00013 2.12659 A15 2.11272 -0.00001 0.00201 -0.00013 0.00189 2.11460 A16 2.04382 -0.00001 -0.00249 0.00046 -0.00201 2.04181 A17 2.03640 -0.00023 -0.00013 0.00000 -0.00016 2.03624 A18 1.93683 0.00017 -0.00395 -0.00058 -0.00456 1.93227 A19 1.87059 0.00009 -0.00344 0.00023 -0.00322 1.86737 A20 1.95278 0.00019 0.00897 0.00096 0.00991 1.96269 A21 1.89033 -0.00001 -0.00045 -0.00006 -0.00051 1.88982 A22 1.75217 -0.00021 -0.00169 -0.00068 -0.00239 1.74978 A23 2.09383 0.00020 -0.00068 0.00041 -0.00029 2.09355 A24 2.08184 -0.00007 0.00185 0.00001 0.00187 2.08371 A25 2.10713 -0.00013 -0.00123 -0.00041 -0.00164 2.10549 A26 2.12388 0.00004 0.00062 -0.00027 0.00035 2.12423 A27 2.02908 -0.00001 -0.00088 0.00034 -0.00054 2.02853 A28 2.13000 -0.00003 0.00030 -0.00010 0.00021 2.13021 A29 2.01477 0.00030 -0.00358 -0.00124 -0.00482 2.00995 A30 2.02350 -0.00011 0.00491 -0.00004 0.00487 2.02837 A31 2.24425 -0.00020 -0.00149 0.00126 -0.00023 2.24402 D1 3.12622 -0.00001 -0.01031 0.00073 -0.00958 3.11664 D2 -1.08940 -0.00003 -0.01034 0.00042 -0.00992 -1.09932 D3 1.05741 -0.00000 -0.01074 0.00080 -0.00994 1.04747 D4 0.00963 -0.00002 0.00324 -0.00021 0.00303 0.01267 D5 3.12443 0.00003 0.00207 0.00115 0.00322 3.12765 D6 3.11622 0.00001 0.00204 -0.00020 0.00184 3.11806 D7 0.00426 -0.00000 0.00327 0.00009 0.00336 0.00762 D8 0.00253 -0.00006 0.00326 -0.00162 0.00164 0.00417 D9 -3.10943 -0.00007 0.00449 -0.00133 0.00316 -3.10627 D10 -3.11902 -0.00001 -0.00221 0.00095 -0.00126 -3.12028 D11 0.00042 -0.00002 -0.00027 -0.00053 -0.00080 -0.00038 D12 -0.00264 0.00005 -0.00330 0.00223 -0.00107 -0.00371 D13 3.11680 0.00004 -0.00136 0.00075 -0.00061 3.11619 D14 0.06551 0.00001 0.00084 0.00042 0.00125 0.06677 D15 -3.09737 -0.00000 0.00281 -0.00164 0.00117 -3.09620 D16 -3.10598 0.00002 -0.00039 0.00014 -0.00026 -3.10624 D17 0.01432 0.00001 0.00158 -0.00192 -0.00034 0.01397 D18 -0.12749 0.00006 -0.00480 0.00027 -0.00453 -0.13202 D19 -2.39195 -0.00015 -0.01374 -0.00055 -0.01427 -2.40622 D20 1.99399 -0.00003 -0.00819 0.00038 -0.00781 1.98618 D21 3.03459 0.00008 -0.00674 0.00226 -0.00449 3.03010 D22 0.77014 -0.00014 -0.01568 0.00143 -0.01424 0.75590 D23 -1.12711 -0.00002 -0.01014 0.00237 -0.00777 -1.13488 D24 0.12491 -0.00006 0.00464 0.00036 0.00500 0.12991 D25 -3.04631 -0.00005 0.00205 0.00094 0.00298 -3.04334 D26 2.38179 0.00015 0.00746 0.00046 0.00793 2.38972 D27 -0.78944 0.00016 0.00486 0.00104 0.00591 -0.78353 D28 -1.98616 -0.00001 0.00963 0.00010 0.00974 -1.97642 D29 1.12580 -0.00000 0.00703 0.00068 0.00771 1.13351 D30 -0.52841 -0.00031 -0.12413 -0.00023 -0.12437 -0.65278 D31 2.64910 0.00009 -0.12019 0.00038 -0.11982 2.52928 D32 -2.83630 -0.00030 -0.12826 -0.00056 -0.12882 -2.96513 D33 0.34121 0.00010 -0.12432 0.00004 -0.12428 0.21693 D34 1.44502 -0.00025 -0.13030 -0.00051 -0.13081 1.31421 D35 -1.66065 0.00015 -0.12636 0.00009 -0.12626 -1.78692 D36 -0.06414 -0.00000 -0.00082 -0.00156 -0.00237 -0.06651 D37 3.10089 0.00001 -0.00285 0.00000 -0.00285 3.09804 D38 3.10752 -0.00001 0.00178 -0.00216 -0.00038 3.10714 D39 -0.01064 -0.00000 -0.00026 -0.00059 -0.00086 -0.01150 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.204330 0.001800 NO RMS Displacement 0.038908 0.001200 NO Predicted change in Energy=-2.113806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062589 -0.194622 -0.007218 2 8 0 0.047106 -0.008608 1.440870 3 6 0 1.172632 0.030532 2.055826 4 6 0 2.457273 -0.083649 1.433422 5 6 0 3.574288 -0.000170 2.184372 6 6 0 3.517088 0.124536 3.656170 7 6 0 2.181575 0.326715 4.252730 8 6 0 1.085821 0.239829 3.485589 9 9 0 -0.132191 0.365354 3.984934 10 1 0 2.097450 0.515153 5.315464 11 7 0 4.573727 1.182201 4.169008 12 8 0 5.626915 1.185801 3.575658 13 8 0 4.244395 1.846112 5.121955 14 1 0 3.947028 -0.802070 4.075491 15 1 0 4.557696 -0.041619 1.732500 16 1 0 2.524133 -0.207052 0.361722 17 1 0 -1.130527 -0.206215 -0.194491 18 1 0 0.409283 0.645678 -0.513090 19 1 0 0.389173 -1.145281 -0.284385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464101 0.000000 3 C 2.415080 1.283164 0.000000 4 C 2.904731 2.411347 1.432036 0.000000 5 C 4.250618 3.604703 2.405290 1.348562 0.000000 6 C 5.131896 4.118987 2.840143 2.471266 1.478179 7 C 4.843059 3.546118 2.435586 2.862325 2.514877 8 C 3.702336 2.306843 1.447606 2.489359 2.818374 9 F 4.031835 2.577646 2.352897 3.662941 4.136861 10 H 5.787961 4.414829 3.422775 3.944399 3.500049 11 N 6.389987 5.417663 4.166453 3.683095 2.517073 12 O 6.863893 6.092471 4.846151 4.030795 2.748723 13 O 7.001651 5.882824 4.704595 4.530238 3.533722 14 H 5.754523 4.772861 3.531225 3.117055 2.087657 15 H 4.939339 4.520129 3.401236 2.122026 1.083050 16 H 2.612930 2.709171 2.180135 1.080851 2.113689 17 H 1.084296 2.024914 3.228702 3.941755 5.276053 18 H 1.088427 2.092181 2.749624 2.918062 4.208406 19 H 1.088422 2.094168 2.733666 2.890495 4.189392 6 7 8 9 10 6 C 0.000000 7 C 1.476603 0.000000 8 C 2.439969 1.340422 0.000000 9 F 3.671963 2.329532 1.322367 0.000000 10 H 2.218380 1.082585 2.108943 2.600778 0.000000 11 N 1.580552 2.541901 3.677039 4.779831 2.809139 12 O 2.363078 3.614807 4.639452 5.831633 3.991719 13 O 2.375148 2.705429 3.903131 4.758147 2.533430 14 H 1.104209 2.102949 3.101619 4.243949 2.587189 15 H 2.193394 3.483271 3.899545 5.218632 4.381830 16 H 3.456776 3.942359 3.467995 4.528948 5.024261 17 H 6.044610 5.570620 4.319045 4.334855 6.426493 18 H 5.226162 5.094683 4.075763 4.539162 6.069513 19 H 5.188859 5.095575 4.076340 4.558609 6.085520 11 12 13 14 15 11 N 0.000000 12 O 1.208835 0.000000 13 O 1.207206 2.176789 0.000000 14 H 2.082986 2.650186 2.862932 0.000000 15 H 2.726639 2.459068 3.892312 2.537875 0.000000 16 H 4.541617 4.679389 5.462106 4.021288 2.458003 17 H 7.314803 7.862236 7.833674 6.661033 6.008018 18 H 6.289077 6.650810 6.921189 5.972160 4.767010 19 H 6.539142 6.911427 7.282835 5.637787 4.760513 16 17 18 19 16 H 0.000000 17 H 3.696744 0.000000 18 H 2.442342 1.788363 0.000000 19 H 2.419873 1.788690 1.805614 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.634670 -1.110040 -0.350216 2 8 0 -2.733689 0.032422 -0.187104 3 6 0 -1.478517 -0.096823 0.046025 4 6 0 -0.785387 -1.344400 0.163713 5 6 0 0.545037 -1.352381 0.384000 6 6 0 1.308567 -0.103940 0.592398 7 6 0 0.579811 1.162249 0.377839 8 6 0 -0.742611 1.144588 0.159624 9 9 0 -1.444186 2.255558 0.010649 10 1 0 1.118142 2.100146 0.428226 11 7 0 2.680875 -0.150735 -0.190371 12 8 0 3.226689 -1.229206 -0.206803 13 8 0 3.066812 0.895324 -0.653142 14 1 0 1.675571 -0.120132 1.633706 15 1 0 1.098979 -2.281637 0.435270 16 1 0 -1.328050 -2.271760 0.046408 17 1 0 -4.609288 -0.661017 -0.505766 18 1 0 -3.330223 -1.684594 -1.223069 19 1 0 -3.625457 -1.709705 0.558068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8856585 0.5739446 0.4587491 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 702.9871737719 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= 1.39D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000510 -0.000248 -0.002991 Ang= -0.35 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) = -651.004351396 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 0.000056135 0.000006005 -0.000131764 2 8 -0.000013297 -0.000044116 0.000121668 3 6 0.000158677 0.000122330 0.000188838 4 6 -0.000338374 0.000004884 -0.000113573 5 6 0.000317856 0.000316034 0.000243967 6 6 -0.000334544 -0.000852563 -0.000072155 7 6 0.000306787 0.000226530 -0.000057007 8 6 -0.000222703 -0.000019547 -0.000307241 9 9 0.000056793 -0.000043209 0.000020094 10 1 -0.000014392 0.000001961 0.000082520 11 7 0.000958813 0.000470304 0.000566582 12 8 -0.000637642 -0.000043987 -0.000105460 13 8 -0.000260313 -0.000181246 -0.000397478 14 1 -0.000042599 0.000133597 -0.000004998 15 1 0.000048092 -0.000071782 -0.000057870 16 1 -0.000006831 -0.000039329 -0.000018878 17 1 -0.000002639 0.000014715 0.000008814 18 1 -0.000018059 0.000000694 0.000005948 19 1 -0.000011761 -0.000001275 0.000027994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958813 RMS 0.000259030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503852 RMS 0.000123678 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -3.09D-05 DEPred=-2.11D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 2.4610D+00 9.3112D-01 Trust test= 1.46D+00 RLast= 3.10D-01 DXMaxT set to 1.46D+00 ITU= 1 1 0 1 1 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00056 0.00475 0.01309 0.01478 0.01540 Eigenvalues --- 0.01754 0.01933 0.02154 0.02606 0.02728 Eigenvalues --- 0.02835 0.03756 0.05992 0.07018 0.07570 Eigenvalues --- 0.10452 0.10998 0.14953 0.15829 0.15980 Eigenvalues --- 0.16020 0.16053 0.16135 0.17807 0.20638 Eigenvalues --- 0.21337 0.23132 0.24287 0.24813 0.24979 Eigenvalues --- 0.25163 0.25724 0.27124 0.29472 0.31344 Eigenvalues --- 0.31836 0.31963 0.31998 0.32242 0.33316 Eigenvalues --- 0.33770 0.34803 0.40661 0.45181 0.50787 Eigenvalues --- 0.51654 0.53730 0.59887 0.61209 0.95330 Eigenvalues --- 0.97802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-1.30771171D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17157 0.20572 -0.27183 -0.20728 0.07390 RFO-DIIS coefs: -0.00956 0.03748 Iteration 1 RMS(Cart)= 0.00881295 RMS(Int)= 0.00004423 Iteration 2 RMS(Cart)= 0.00006220 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76675 0.00008 0.00028 0.00015 0.00043 2.76718 R2 2.04902 0.00000 -0.00005 0.00004 -0.00001 2.04901 R3 2.05683 -0.00001 -0.00007 0.00001 -0.00006 2.05677 R4 2.05682 -0.00001 -0.00003 -0.00002 -0.00005 2.05677 R5 2.42483 -0.00002 -0.00029 0.00013 -0.00016 2.42467 R6 2.70616 -0.00008 0.00018 -0.00022 -0.00005 2.70611 R7 2.73558 -0.00021 0.00093 -0.00078 0.00014 2.73572 R8 2.54841 0.00026 0.00079 -0.00045 0.00034 2.54875 R9 2.04251 0.00002 0.00004 -0.00001 0.00003 2.04254 R10 2.79335 -0.00009 0.00038 -0.00022 0.00016 2.79351 R11 2.04667 0.00007 0.00008 0.00007 0.00015 2.04681 R12 2.79037 -0.00017 0.00036 -0.00050 -0.00014 2.79024 R13 2.98681 0.00022 0.00164 0.00139 0.00302 2.98983 R14 2.08665 -0.00013 -0.00129 0.00011 -0.00118 2.08547 R15 2.53303 0.00013 -0.00026 0.00023 -0.00003 2.53300 R16 2.04579 0.00008 0.00011 0.00014 0.00025 2.04604 R17 2.49891 -0.00005 -0.00004 -0.00009 -0.00013 2.49878 R18 2.28437 -0.00050 0.00015 -0.00060 -0.00045 2.28392 R19 2.28129 -0.00034 -0.00063 -0.00004 -0.00067 2.28062 A1 1.81932 -0.00002 -0.00016 -0.00005 -0.00021 1.81911 A2 1.90617 0.00001 0.00032 -0.00021 0.00011 1.90628 A3 1.90894 -0.00003 -0.00038 0.00000 -0.00038 1.90856 A4 1.93369 -0.00001 -0.00002 0.00002 -0.00000 1.93368 A5 1.93422 0.00001 0.00013 0.00002 0.00015 1.93438 A6 1.95629 0.00003 0.00009 0.00020 0.00029 1.95658 A7 2.14552 -0.00007 -0.00001 -0.00019 -0.00021 2.14531 A8 2.18479 -0.00005 0.00006 -0.00019 -0.00013 2.18467 A9 2.00993 -0.00004 -0.00031 0.00015 -0.00016 2.00976 A10 2.08817 0.00009 0.00028 0.00004 0.00031 2.08848 A11 2.08988 -0.00003 -0.00044 0.00020 -0.00024 2.08964 A12 2.08926 0.00001 0.00021 -0.00009 0.00011 2.08937 A13 2.10362 0.00002 0.00027 -0.00011 0.00016 2.10378 A14 2.12659 -0.00013 0.00057 -0.00029 0.00030 2.12689 A15 2.11460 0.00003 -0.00044 -0.00024 -0.00069 2.11391 A16 2.04181 0.00010 -0.00013 0.00053 0.00039 2.04220 A17 2.03624 0.00011 -0.00037 0.00025 -0.00012 2.03612 A18 1.93227 -0.00011 -0.00295 -0.00009 -0.00304 1.92923 A19 1.86737 0.00004 0.00336 0.00035 0.00372 1.87109 A20 1.96269 -0.00015 -0.00416 -0.00013 -0.00432 1.95836 A21 1.88982 0.00002 0.00269 0.00005 0.00274 1.89256 A22 1.74978 0.00012 0.00258 -0.00051 0.00209 1.75187 A23 2.09355 -0.00002 0.00072 -0.00019 0.00055 2.09410 A24 2.08371 0.00002 0.00007 -0.00012 -0.00005 2.08366 A25 2.10549 0.00001 -0.00079 0.00031 -0.00048 2.10501 A26 2.12423 -0.00003 -0.00031 -0.00002 -0.00033 2.12390 A27 2.02853 0.00006 -0.00036 0.00044 0.00008 2.02862 A28 2.13021 -0.00003 0.00068 -0.00043 0.00025 2.13046 A29 2.00995 -0.00023 0.00013 -0.00041 -0.00028 2.00967 A30 2.02837 -0.00023 -0.00068 -0.00040 -0.00109 2.02728 A31 2.24402 0.00047 0.00076 0.00082 0.00157 2.24559 D1 3.11664 0.00001 0.00215 0.00041 0.00257 3.11921 D2 -1.09932 -0.00000 0.00220 0.00030 0.00250 -1.09682 D3 1.04747 0.00002 0.00227 0.00042 0.00269 1.05016 D4 0.01267 -0.00002 -0.00009 -0.00128 -0.00137 0.01130 D5 3.12765 -0.00001 0.00086 -0.00139 -0.00053 3.12713 D6 3.11806 0.00000 -0.00011 -0.00046 -0.00057 3.11748 D7 0.00762 0.00000 -0.00131 -0.00036 -0.00167 0.00595 D8 0.00417 -0.00000 -0.00110 -0.00035 -0.00145 0.00273 D9 -3.10627 -0.00000 -0.00229 -0.00025 -0.00254 -3.10881 D10 -3.12028 -0.00000 0.00004 0.00070 0.00074 -3.11955 D11 -0.00038 -0.00000 0.00059 0.00067 0.00125 0.00087 D12 -0.00371 0.00000 0.00093 0.00059 0.00153 -0.00219 D13 3.11619 0.00000 0.00148 0.00056 0.00204 3.11823 D14 0.06677 0.00004 -0.00148 0.00003 -0.00145 0.06532 D15 -3.09620 0.00001 -0.00166 0.00026 -0.00140 -3.09761 D16 -3.10624 0.00005 -0.00027 -0.00008 -0.00035 -3.10659 D17 0.01397 0.00002 -0.00045 0.00015 -0.00030 0.01367 D18 -0.13202 -0.00010 0.00409 0.00006 0.00415 -0.12787 D19 -2.40622 0.00013 0.01337 0.00011 0.01346 -2.39277 D20 1.98618 0.00003 0.00997 0.00056 0.01054 1.99672 D21 3.03010 -0.00007 0.00427 -0.00015 0.00412 3.03422 D22 0.75590 0.00016 0.01355 -0.00011 0.01342 0.76932 D23 -1.13488 0.00006 0.01015 0.00035 0.01050 -1.12438 D24 0.12991 0.00010 -0.00418 0.00017 -0.00400 0.12591 D25 -3.04334 0.00009 -0.00381 0.00063 -0.00317 -3.04651 D26 2.38972 -0.00011 -0.01294 0.00014 -0.01281 2.37691 D27 -0.78353 -0.00012 -0.01256 0.00060 -0.01197 -0.79550 D28 -1.97642 -0.00004 -0.01044 -0.00050 -0.01095 -1.98738 D29 1.13351 -0.00005 -0.01007 -0.00004 -0.01012 1.12339 D30 -0.65278 0.00013 0.01191 0.00012 0.01204 -0.64074 D31 2.52928 -0.00019 0.00693 -0.00018 0.00677 2.53605 D32 -2.96513 0.00021 0.01880 -0.00003 0.01875 -2.94638 D33 0.21693 -0.00011 0.01381 -0.00033 0.01347 0.23041 D34 1.31421 0.00019 0.01594 0.00023 0.01616 1.33038 D35 -1.78692 -0.00013 0.01096 -0.00006 0.01089 -1.77603 D36 -0.06651 -0.00005 0.00178 -0.00048 0.00130 -0.06522 D37 3.09804 -0.00005 0.00122 -0.00046 0.00076 3.09879 D38 3.10714 -0.00003 0.00138 -0.00094 0.00044 3.10758 D39 -0.01150 -0.00003 0.00082 -0.00092 -0.00010 -0.01159 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.041199 0.001800 NO RMS Displacement 0.008821 0.001200 NO Predicted change in Energy=-6.231600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060659 -0.189113 -0.007251 2 8 0 0.048624 -0.005345 1.441386 3 6 0 1.173901 0.029634 2.056870 4 6 0 2.458331 -0.089103 1.434940 5 6 0 3.575344 -0.009075 2.186591 6 6 0 3.518141 0.118188 3.658256 7 6 0 2.182630 0.321441 4.254272 8 6 0 1.086836 0.237949 3.486836 9 9 0 -0.131050 0.365446 3.985800 10 1 0 2.098205 0.508818 5.317307 11 7 0 4.567840 1.188484 4.164022 12 8 0 5.613920 1.207603 3.558998 13 8 0 4.237284 1.847582 5.119433 14 1 0 3.953238 -0.802905 4.082724 15 1 0 4.558622 -0.055343 1.734719 16 1 0 2.525210 -0.214138 0.363413 17 1 0 -1.128493 -0.194624 -0.195368 18 1 0 0.416202 0.649141 -0.511772 19 1 0 0.386150 -1.142013 -0.284651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464330 0.000000 3 C 2.415075 1.283079 0.000000 4 C 2.904347 2.411170 1.432011 0.000000 5 C 4.250397 3.604593 2.405255 1.348741 0.000000 6 C 5.132074 4.119140 2.840376 2.471699 1.478264 7 C 4.842891 3.545857 2.435418 2.862375 2.514796 8 C 3.702401 2.306717 1.447680 2.489626 2.818569 9 F 4.031991 2.577560 2.352964 3.663113 4.137001 10 H 5.787808 4.414511 3.422630 3.944613 3.500219 11 N 6.381246 5.409370 4.159548 3.678335 2.515836 12 O 6.846152 6.076845 4.832987 4.018807 2.742189 13 O 6.993091 5.874201 4.697716 4.526688 3.533681 14 H 5.763333 4.781086 3.538633 3.123303 2.090046 15 H 4.938635 4.519803 3.401079 2.121845 1.083127 16 H 2.612420 2.709076 2.180196 1.080868 2.113956 17 H 1.084292 2.024943 3.228605 3.941364 5.275817 18 H 1.088397 2.092436 2.748785 2.916330 4.206493 19 H 1.088397 2.094072 2.734233 2.891288 4.190650 6 7 8 9 10 6 C 0.000000 7 C 1.476529 0.000000 8 C 2.440281 1.340408 0.000000 9 F 3.672195 2.329619 1.322296 0.000000 10 H 2.218391 1.082719 2.108758 2.600585 0.000000 11 N 1.582151 2.539515 3.671442 4.773753 2.809112 12 O 2.364100 3.611433 4.630327 5.822033 3.992519 13 O 2.375502 2.701705 3.896359 4.750178 2.531225 14 H 1.103583 2.104433 3.107205 4.249218 2.585723 15 H 2.193788 3.483598 3.899901 5.218951 4.382563 16 H 3.457215 3.942460 3.468295 4.529163 5.024545 17 H 6.044789 5.570382 4.318962 4.334829 6.426196 18 H 5.224276 5.093410 4.075254 4.539617 6.068524 19 H 5.190760 5.096162 4.076686 4.558144 6.085910 11 12 13 14 15 11 N 0.000000 12 O 1.208596 0.000000 13 O 1.206850 2.177076 0.000000 14 H 2.085660 2.659755 2.860162 0.000000 15 H 2.729231 2.456965 3.896237 2.537413 0.000000 16 H 4.536994 4.666180 5.459085 4.027305 2.457735 17 H 7.305168 7.843574 7.823636 6.670538 6.007322 18 H 6.276148 6.625656 6.909948 5.977329 4.764731 19 H 6.535170 6.901008 7.278257 5.649166 4.761117 16 17 18 19 16 H 0.000000 17 H 3.696236 0.000000 18 H 2.441129 1.788333 0.000000 19 H 2.420024 1.788760 1.805747 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.630358 -1.110009 -0.356072 2 8 0 -2.729806 0.032895 -0.191639 3 6 0 -1.475801 -0.096223 0.047303 4 6 0 -0.784096 -1.343835 0.172461 5 6 0 0.545661 -1.351644 0.397820 6 6 0 1.309789 -0.102843 0.602444 7 6 0 0.581585 1.162856 0.383667 8 6 0 -0.740011 1.145373 0.160575 9 9 0 -1.440764 2.256132 0.006868 10 1 0 1.119788 2.100977 0.434116 11 7 0 2.676415 -0.151669 -0.193265 12 8 0 3.213431 -1.233921 -0.225675 13 8 0 3.062409 0.895590 -0.652331 14 1 0 1.683751 -0.115362 1.640659 15 1 0 1.098100 -2.281478 0.455998 16 1 0 -1.327132 -2.271320 0.057747 17 1 0 -4.603666 -0.660992 -0.519607 18 1 0 -3.320708 -1.688128 -1.224694 19 1 0 -3.627048 -1.705765 0.554791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8795827 0.5756238 0.4599880 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.1982874021 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= 1.40D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000211 -0.000107 0.000246 Ang= 0.04 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) = -651.004357629 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007993 -0.000000215 -0.000018007 2 8 -0.000055286 -0.000009505 -0.000026692 3 6 0.000083496 0.000078577 0.000256680 4 6 -0.000090563 -0.000005354 0.000044591 5 6 0.000077652 -0.000048059 0.000029454 6 6 -0.000401303 -0.000148941 -0.000177087 7 6 0.000055005 -0.000052152 0.000054705 8 6 -0.000057050 -0.000091407 -0.000346965 9 9 0.000005779 -0.000001238 0.000033115 10 1 0.000009788 0.000013452 -0.000024942 11 7 0.000488226 0.000333502 -0.000099163 12 8 -0.000211150 -0.000016867 0.000272813 13 8 0.000078308 -0.000070613 -0.000034222 14 1 0.000062517 0.000006992 0.000042569 15 1 -0.000035419 0.000019188 -0.000008780 16 1 -0.000004145 -0.000008131 -0.000000410 17 1 -0.000002183 0.000000183 -0.000003851 18 1 0.000000104 0.000003028 0.000007586 19 1 -0.000011770 -0.000002441 -0.000001394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488226 RMS 0.000129699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446329 RMS 0.000073493 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -6.23D-06 DEPred=-6.23D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 2.4610D+00 1.4687D-01 Trust test= 1.00D+00 RLast= 4.90D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 0 1 1 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00054 0.00461 0.01305 0.01475 0.01540 Eigenvalues --- 0.01753 0.01932 0.02161 0.02561 0.02737 Eigenvalues --- 0.02861 0.03731 0.06085 0.07014 0.07509 Eigenvalues --- 0.10448 0.10999 0.14948 0.15830 0.15949 Eigenvalues --- 0.15980 0.16060 0.16136 0.17774 0.20096 Eigenvalues --- 0.21296 0.22579 0.23792 0.24474 0.24933 Eigenvalues --- 0.24994 0.25619 0.27148 0.30096 0.31399 Eigenvalues --- 0.31962 0.31988 0.32156 0.32481 0.33384 Eigenvalues --- 0.33770 0.34863 0.40654 0.44788 0.50470 Eigenvalues --- 0.51872 0.54131 0.59883 0.60463 0.92839 Eigenvalues --- 0.95808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.75096531D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60172 -0.29768 -0.49020 0.07775 0.09863 RFO-DIIS coefs: -0.01926 -0.00387 0.03292 Iteration 1 RMS(Cart)= 0.00543186 RMS(Int)= 0.00003901 Iteration 2 RMS(Cart)= 0.00004110 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76718 0.00002 0.00032 -0.00009 0.00023 2.76741 R2 2.04901 0.00000 -0.00001 0.00002 0.00001 2.04902 R3 2.05677 -0.00000 -0.00004 0.00002 -0.00001 2.05676 R4 2.05677 -0.00000 -0.00006 0.00003 -0.00002 2.05675 R5 2.42467 0.00007 0.00010 0.00004 0.00015 2.42482 R6 2.70611 -0.00005 -0.00013 -0.00002 -0.00016 2.70595 R7 2.73572 -0.00027 0.00000 -0.00039 -0.00038 2.73534 R8 2.54875 0.00005 0.00041 -0.00021 0.00020 2.54895 R9 2.04254 0.00000 -0.00001 0.00002 0.00001 2.04255 R10 2.79351 -0.00002 -0.00006 -0.00019 -0.00025 2.79326 R11 2.04681 -0.00003 0.00010 -0.00005 0.00005 2.04686 R12 2.79024 -0.00002 -0.00029 -0.00007 -0.00037 2.78987 R13 2.98983 0.00045 0.00202 0.00060 0.00262 2.99245 R14 2.08547 0.00004 -0.00038 0.00013 -0.00024 2.08523 R15 2.53300 0.00009 0.00004 0.00010 0.00014 2.53314 R16 2.04604 -0.00002 0.00006 -0.00006 -0.00001 2.04604 R17 2.49878 0.00001 -0.00010 0.00005 -0.00005 2.49873 R18 2.28392 -0.00032 -0.00055 -0.00004 -0.00058 2.28333 R19 2.28062 -0.00009 -0.00037 0.00015 -0.00022 2.28039 A1 1.81911 0.00000 -0.00010 0.00003 -0.00007 1.81904 A2 1.90628 -0.00001 -0.00006 -0.00008 -0.00014 1.90614 A3 1.90856 0.00001 -0.00011 0.00010 -0.00001 1.90855 A4 1.93368 -0.00000 -0.00004 0.00005 0.00001 1.93369 A5 1.93438 -0.00001 0.00009 -0.00007 0.00002 1.93439 A6 1.95658 0.00001 0.00019 -0.00003 0.00017 1.95675 A7 2.14531 0.00001 -0.00009 0.00004 -0.00006 2.14525 A8 2.18467 -0.00001 0.00001 -0.00002 -0.00001 2.18465 A9 2.00976 0.00001 -0.00004 -0.00000 -0.00005 2.00971 A10 2.08848 -0.00000 0.00004 0.00002 0.00007 2.08854 A11 2.08964 0.00004 -0.00007 0.00010 0.00003 2.08967 A12 2.08937 -0.00003 0.00012 -0.00012 0.00000 2.08937 A13 2.10378 -0.00002 -0.00005 0.00003 -0.00002 2.10375 A14 2.12689 -0.00003 0.00003 -0.00013 -0.00010 2.12679 A15 2.11391 -0.00001 -0.00001 0.00001 -0.00000 2.11391 A16 2.04220 0.00003 -0.00001 0.00012 0.00011 2.04231 A17 2.03612 -0.00006 -0.00002 0.00013 0.00014 2.03625 A18 1.92923 0.00005 -0.00183 -0.00002 -0.00182 1.92741 A19 1.87109 0.00003 0.00100 -0.00002 0.00099 1.87208 A20 1.95836 0.00006 0.00012 0.00017 0.00031 1.95867 A21 1.89256 0.00000 0.00081 0.00018 0.00100 1.89356 A22 1.75187 -0.00008 -0.00001 -0.00055 -0.00056 1.75131 A23 2.09410 0.00003 0.00019 -0.00012 0.00007 2.09417 A24 2.08366 -0.00002 0.00024 0.00001 0.00025 2.08391 A25 2.10501 -0.00001 -0.00043 0.00010 -0.00033 2.10468 A26 2.12390 0.00002 -0.00007 -0.00001 -0.00008 2.12382 A27 2.02862 0.00003 0.00006 0.00010 0.00016 2.02878 A28 2.13046 -0.00005 0.00001 -0.00009 -0.00008 2.13038 A29 2.00967 0.00009 -0.00105 0.00019 -0.00086 2.00882 A30 2.02728 -0.00001 0.00025 0.00016 0.00041 2.02769 A31 2.24559 -0.00009 0.00080 -0.00033 0.00048 2.24607 D1 3.11921 0.00001 -0.00026 0.00054 0.00029 3.11950 D2 -1.09682 0.00000 -0.00039 0.00058 0.00020 -1.09662 D3 1.05016 0.00001 -0.00025 0.00056 0.00031 1.05047 D4 0.01130 -0.00001 -0.00014 -0.00011 -0.00025 0.01105 D5 3.12713 -0.00000 0.00024 -0.00013 0.00011 3.12724 D6 3.11748 -0.00000 -0.00023 0.00015 -0.00008 3.11741 D7 0.00595 -0.00001 -0.00012 -0.00037 -0.00049 0.00546 D8 0.00273 -0.00001 -0.00062 0.00016 -0.00045 0.00227 D9 -3.10881 -0.00001 -0.00052 -0.00035 -0.00087 -3.10967 D10 -3.11955 0.00001 0.00056 0.00018 0.00074 -3.11881 D11 0.00087 0.00000 0.00050 0.00022 0.00072 0.00159 D12 -0.00219 0.00002 0.00091 0.00016 0.00108 -0.00111 D13 3.11823 0.00001 0.00086 0.00020 0.00106 3.11929 D14 0.06532 -0.00001 -0.00050 -0.00031 -0.00081 0.06450 D15 -3.09761 0.00000 -0.00032 -0.00007 -0.00038 -3.09799 D16 -3.10659 -0.00001 -0.00060 0.00021 -0.00039 -3.10698 D17 0.01367 0.00000 -0.00042 0.00045 0.00004 0.01371 D18 -0.12787 0.00003 0.00131 0.00013 0.00144 -0.12643 D19 -2.39277 -0.00005 0.00286 -0.00022 0.00263 -2.39014 D20 1.99672 0.00001 0.00318 0.00044 0.00361 2.00033 D21 3.03422 0.00002 0.00113 -0.00010 0.00103 3.03525 D22 0.76932 -0.00006 0.00268 -0.00045 0.00222 0.77154 D23 -1.12438 0.00001 0.00299 0.00021 0.00320 -1.12118 D24 0.12591 -0.00002 -0.00100 0.00020 -0.00080 0.12511 D25 -3.04651 -0.00002 -0.00069 -0.00019 -0.00088 -3.04739 D26 2.37691 0.00005 -0.00347 0.00046 -0.00302 2.37389 D27 -0.79550 0.00005 -0.00316 0.00007 -0.00310 -0.79860 D28 -1.98738 -0.00001 -0.00297 -0.00001 -0.00298 -1.99036 D29 1.12339 -0.00001 -0.00266 -0.00040 -0.00306 1.12034 D30 -0.64074 -0.00007 -0.01666 0.00038 -0.01629 -0.65702 D31 2.53605 0.00004 -0.01721 -0.00001 -0.01723 2.51882 D32 -2.94638 -0.00008 -0.01521 0.00007 -0.01513 -2.96151 D33 0.23041 0.00003 -0.01576 -0.00033 -0.01607 0.21434 D34 1.33038 -0.00006 -0.01618 0.00008 -0.01609 1.31428 D35 -1.77603 0.00005 -0.01673 -0.00031 -0.01703 -1.79306 D36 -0.06522 -0.00000 -0.00006 -0.00033 -0.00040 -0.06561 D37 3.09879 0.00000 -0.00001 -0.00037 -0.00038 3.09841 D38 3.10758 -0.00001 -0.00039 0.00007 -0.00033 3.10725 D39 -0.01159 -0.00000 -0.00034 0.00003 -0.00031 -0.01190 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.028846 0.001800 NO RMS Displacement 0.005432 0.001200 NO Predicted change in Energy=-1.112754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060687 -0.187189 -0.007088 2 8 0 0.048575 -0.005192 1.441896 3 6 0 1.173940 0.028986 2.057428 4 6 0 2.458254 -0.089320 1.435367 5 6 0 3.575418 -0.010142 2.187072 6 6 0 3.518186 0.116740 3.658635 7 6 0 2.182789 0.318691 4.254868 8 6 0 1.086864 0.235370 3.487471 9 9 0 -0.130962 0.361354 3.986893 10 1 0 2.098070 0.504948 5.318073 11 7 0 4.567522 1.190498 4.162155 12 8 0 5.618790 1.198241 3.566559 13 8 0 4.230136 1.862846 5.105723 14 1 0 3.955935 -0.802604 4.083832 15 1 0 4.558678 -0.056465 1.735109 16 1 0 2.525062 -0.213739 0.363761 17 1 0 -1.128528 -0.192123 -0.195199 18 1 0 0.416421 0.651624 -0.510430 19 1 0 0.385812 -1.139896 -0.285599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464451 0.000000 3 C 2.415214 1.283158 0.000000 4 C 2.904362 2.411157 1.431929 0.000000 5 C 4.250523 3.604710 2.405294 1.348845 0.000000 6 C 5.132079 4.119102 2.840256 2.471606 1.478132 7 C 4.842868 3.545784 2.435251 2.862157 2.514623 8 C 3.702346 2.306575 1.447480 2.489430 2.818548 9 F 4.032087 2.577518 2.352886 3.662982 4.136982 10 H 5.787627 4.414229 3.422333 3.944400 3.500149 11 N 6.379728 5.408361 4.158772 3.677270 2.515305 12 O 6.851775 6.081919 4.837492 4.023528 2.745641 13 O 6.982453 5.865037 4.689934 4.519074 3.529202 14 H 5.766074 4.783635 3.540813 3.125090 2.090571 15 H 4.938712 4.519916 3.401124 2.121958 1.083151 16 H 2.612342 2.709033 2.180128 1.080872 2.114040 17 H 1.084295 2.024993 3.228711 3.941361 5.275930 18 H 1.088390 2.092438 2.748710 2.916198 4.206390 19 H 1.088385 2.094164 2.734449 2.891445 4.190947 6 7 8 9 10 6 C 0.000000 7 C 1.476335 0.000000 8 C 2.440225 1.340482 0.000000 9 F 3.672039 2.329608 1.322269 0.000000 10 H 2.218371 1.082716 2.108628 2.600238 0.000000 11 N 1.583538 2.540786 3.671845 4.774301 2.811462 12 O 2.364457 3.612960 4.633759 5.825522 3.992985 13 O 2.376936 2.701851 3.891989 4.746097 2.536669 14 H 1.103454 2.104900 3.108795 4.250521 2.585480 15 H 2.193758 3.483501 3.899927 5.218987 4.382626 16 H 3.457125 3.942252 3.468094 4.529049 5.024345 17 H 6.044782 5.570355 4.318885 4.334902 6.425964 18 H 5.223807 5.093032 4.075043 4.539802 6.068023 19 H 5.191136 5.096317 4.076627 4.557960 6.085925 11 12 13 14 15 11 N 0.000000 12 O 1.208287 0.000000 13 O 1.206732 2.176943 0.000000 14 H 2.086295 2.652553 2.867765 0.000000 15 H 2.728653 2.460149 3.892651 2.537030 0.000000 16 H 4.535563 4.671484 5.450293 4.029031 2.457830 17 H 7.303641 7.849219 7.812680 6.673422 6.007396 18 H 6.273363 6.632139 6.895844 5.979146 4.764675 19 H 6.534520 6.905800 7.270602 5.652564 4.761292 16 17 18 19 16 H 0.000000 17 H 3.696164 0.000000 18 H 2.441194 1.788337 0.000000 19 H 2.419881 1.788763 1.805832 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.628480 -1.112250 -0.359939 2 8 0 -2.729170 0.031365 -0.192604 3 6 0 -1.475220 -0.096987 0.047458 4 6 0 -0.782581 -1.344098 0.171496 5 6 0 0.547068 -1.351103 0.398142 6 6 0 1.309921 -0.101924 0.604251 7 6 0 0.580648 1.163273 0.387457 8 6 0 -0.740907 1.144972 0.163742 9 9 0 -1.442585 2.255409 0.012168 10 1 0 1.117648 2.101975 0.439839 11 7 0 2.676140 -0.150242 -0.194938 12 8 0 3.220755 -1.228659 -0.214186 13 8 0 3.052526 0.893492 -0.669443 14 1 0 1.686496 -0.115556 1.641370 15 1 0 1.100189 -2.280587 0.455872 16 1 0 -1.324766 -2.271902 0.055319 17 1 0 -4.601982 -0.663850 -0.524033 18 1 0 -3.317108 -1.688599 -1.229112 19 1 0 -3.625775 -1.709361 0.550024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8785117 0.5756234 0.4602751 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.2002537802 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= 1.40D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000084 -0.000080 -0.000434 Ang= 0.05 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) = -651.004359080 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000000373 0.000025872 0.000050913 2 8 -0.000017454 -0.000022349 -0.000059831 3 6 0.000012883 0.000022146 0.000118754 4 6 0.000008097 -0.000011988 0.000038078 5 6 -0.000011807 -0.000064714 -0.000030146 6 6 -0.000184437 0.000015646 -0.000069504 7 6 -0.000004022 -0.000050221 0.000035429 8 6 0.000018640 -0.000039811 -0.000158709 9 9 -0.000008476 0.000008170 0.000021137 10 1 0.000007981 0.000010539 -0.000016270 11 7 0.000129905 0.000154073 -0.000117766 12 8 0.000007051 -0.000014865 0.000115074 13 8 0.000034788 -0.000040622 0.000056531 14 1 0.000037255 -0.000007036 0.000028181 15 1 -0.000027178 0.000018149 0.000000577 16 1 -0.000003947 0.000006382 0.000001035 17 1 0.000000257 -0.000001113 -0.000004573 18 1 0.000004616 -0.000004805 -0.000005171 19 1 -0.000003781 -0.000003451 -0.000003740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184437 RMS 0.000055862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197331 RMS 0.000035311 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -1.45D-06 DEPred=-1.11D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 2.4610D+00 1.2356D-01 Trust test= 1.30D+00 RLast= 4.12D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 0 1 1 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00078 0.00436 0.01299 0.01439 0.01542 Eigenvalues --- 0.01751 0.01929 0.02172 0.02444 0.02736 Eigenvalues --- 0.02856 0.03793 0.05705 0.07016 0.07692 Eigenvalues --- 0.10437 0.11003 0.14878 0.15312 0.15877 Eigenvalues --- 0.15987 0.16061 0.16136 0.17304 0.17786 Eigenvalues --- 0.21226 0.21506 0.23555 0.24411 0.24909 Eigenvalues --- 0.24988 0.25636 0.26919 0.29243 0.31325 Eigenvalues --- 0.31836 0.31964 0.31998 0.32227 0.33347 Eigenvalues --- 0.33770 0.34834 0.38707 0.44261 0.49734 Eigenvalues --- 0.51643 0.53371 0.59892 0.60542 0.91027 Eigenvalues --- 0.95962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-8.10536868D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.30341 -0.16062 -0.23610 -0.06610 0.11210 RFO-DIIS coefs: 0.04730 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00095793 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76741 -0.00004 0.00007 -0.00013 -0.00006 2.76735 R2 2.04902 0.00000 0.00001 -0.00001 0.00000 2.04902 R3 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 R4 2.05675 0.00000 -0.00001 0.00002 0.00001 2.05676 R5 2.42482 0.00003 0.00012 0.00001 0.00013 2.42494 R6 2.70595 -0.00002 -0.00005 0.00003 -0.00002 2.70594 R7 2.73534 -0.00012 -0.00054 0.00008 -0.00046 2.73488 R8 2.54895 -0.00003 -0.00005 0.00003 -0.00002 2.54893 R9 2.04255 -0.00000 -0.00000 -0.00000 -0.00000 2.04255 R10 2.79326 0.00001 -0.00025 0.00006 -0.00019 2.79308 R11 2.04686 -0.00003 -0.00002 -0.00004 -0.00005 2.04681 R12 2.78987 -0.00001 -0.00023 0.00005 -0.00018 2.78968 R13 2.99245 0.00020 0.00089 0.00013 0.00103 2.99348 R14 2.08523 0.00003 0.00019 -0.00003 0.00016 2.08539 R15 2.53314 0.00002 0.00018 -0.00005 0.00013 2.53328 R16 2.04604 -0.00001 0.00002 -0.00004 -0.00003 2.04601 R17 2.49873 0.00002 -0.00001 0.00005 0.00004 2.49877 R18 2.28333 -0.00005 -0.00034 0.00012 -0.00022 2.28311 R19 2.28039 0.00001 -0.00000 0.00002 0.00001 2.28041 A1 1.81904 0.00001 -0.00003 0.00004 0.00001 1.81905 A2 1.90614 0.00001 -0.00010 0.00016 0.00006 1.90621 A3 1.90855 0.00000 0.00003 -0.00003 -0.00000 1.90855 A4 1.93369 -0.00000 0.00002 -0.00001 0.00000 1.93370 A5 1.93439 -0.00001 -0.00001 -0.00005 -0.00006 1.93433 A6 1.95675 -0.00001 0.00009 -0.00010 -0.00001 1.95674 A7 2.14525 0.00000 -0.00004 0.00004 0.00000 2.14526 A8 2.18465 -0.00001 -0.00008 -0.00001 -0.00009 2.18456 A9 2.00971 0.00002 0.00009 0.00001 0.00010 2.00981 A10 2.08854 -0.00001 -0.00002 0.00000 -0.00001 2.08853 A11 2.08967 0.00002 0.00016 -0.00005 0.00011 2.08979 A12 2.08937 -0.00001 -0.00012 0.00001 -0.00011 2.08926 A13 2.10375 -0.00001 -0.00004 0.00003 -0.00001 2.10374 A14 2.12679 0.00000 -0.00024 0.00004 -0.00021 2.12658 A15 2.11391 -0.00001 -0.00009 0.00004 -0.00004 2.11387 A16 2.04231 0.00001 0.00033 -0.00008 0.00025 2.04256 A17 2.03625 -0.00004 0.00015 -0.00002 0.00015 2.03640 A18 1.92741 0.00005 0.00069 -0.00003 0.00067 1.92808 A19 1.87208 0.00001 -0.00017 0.00005 -0.00012 1.87196 A20 1.95867 0.00003 0.00022 0.00011 0.00035 1.95903 A21 1.89356 0.00000 -0.00038 0.00011 -0.00026 1.89329 A22 1.75131 -0.00006 -0.00076 -0.00026 -0.00103 1.75028 A23 2.09417 0.00001 -0.00009 0.00000 -0.00009 2.09408 A24 2.08391 -0.00001 -0.00013 0.00007 -0.00005 2.08385 A25 2.10468 0.00000 0.00023 -0.00007 0.00015 2.10484 A26 2.12382 0.00002 -0.00000 0.00003 0.00003 2.12385 A27 2.02878 0.00001 0.00024 -0.00006 0.00018 2.02896 A28 2.13038 -0.00003 -0.00025 0.00003 -0.00021 2.13017 A29 2.00882 0.00008 0.00017 0.00005 0.00022 2.00904 A30 2.02769 -0.00003 -0.00033 -0.00005 -0.00038 2.02731 A31 2.24607 -0.00005 0.00011 -0.00001 0.00011 2.24618 D1 3.11950 0.00000 0.00046 0.00038 0.00084 3.12034 D2 -1.09662 0.00001 0.00042 0.00047 0.00089 -1.09573 D3 1.05047 0.00001 0.00048 0.00043 0.00091 1.05138 D4 0.01105 -0.00000 -0.00038 0.00005 -0.00033 0.01072 D5 3.12724 -0.00001 -0.00056 0.00006 -0.00050 3.12674 D6 3.11741 -0.00001 -0.00030 -0.00019 -0.00049 3.11692 D7 0.00546 -0.00000 -0.00019 0.00000 -0.00019 0.00527 D8 0.00227 -0.00001 -0.00011 -0.00020 -0.00031 0.00196 D9 -3.10967 -0.00000 0.00000 -0.00001 -0.00001 -3.10968 D10 -3.11881 0.00001 0.00063 -0.00010 0.00053 -3.11827 D11 0.00159 0.00000 0.00022 -0.00010 0.00013 0.00172 D12 -0.00111 0.00001 0.00046 -0.00009 0.00037 -0.00074 D13 3.11929 0.00000 0.00005 -0.00008 -0.00004 3.11925 D14 0.06450 -0.00001 -0.00007 0.00032 0.00025 0.06476 D15 -3.09799 0.00000 0.00009 0.00023 0.00033 -3.09766 D16 -3.10698 -0.00001 -0.00018 0.00012 -0.00005 -3.10704 D17 0.01371 -0.00000 -0.00002 0.00004 0.00002 0.01373 D18 -0.12643 0.00002 -0.00009 -0.00015 -0.00024 -0.12667 D19 -2.39014 -0.00003 -0.00127 -0.00027 -0.00153 -2.39166 D20 2.00033 0.00001 -0.00060 0.00002 -0.00058 1.99975 D21 3.03525 0.00001 -0.00024 -0.00008 -0.00031 3.03494 D22 0.77154 -0.00004 -0.00142 -0.00019 -0.00160 0.76994 D23 -1.12118 -0.00000 -0.00075 0.00010 -0.00065 -1.12183 D24 0.12511 -0.00002 0.00044 -0.00014 0.00030 0.12541 D25 -3.04739 -0.00002 0.00055 -0.00001 0.00054 -3.04685 D26 2.37389 0.00004 0.00184 -0.00009 0.00175 2.37564 D27 -0.79860 0.00005 0.00196 0.00003 0.00199 -0.79661 D28 -1.99036 -0.00001 0.00084 -0.00028 0.00056 -1.98979 D29 1.12034 -0.00000 0.00096 -0.00016 0.00080 1.12114 D30 -0.65702 -0.00005 0.00147 -0.00022 0.00124 -0.65578 D31 2.51882 0.00006 0.00226 0.00029 0.00254 2.52136 D32 -2.96151 -0.00007 0.00039 -0.00026 0.00013 -2.96137 D33 0.21434 0.00004 0.00117 0.00026 0.00144 0.21578 D34 1.31428 -0.00005 0.00114 -0.00030 0.00085 1.31513 D35 -1.79306 0.00006 0.00193 0.00022 0.00215 -1.79091 D36 -0.06561 0.00001 -0.00061 0.00025 -0.00036 -0.06597 D37 3.09841 0.00001 -0.00018 0.00025 0.00007 3.09848 D38 3.10725 0.00000 -0.00072 0.00012 -0.00060 3.10666 D39 -0.01190 0.00001 -0.00029 0.00011 -0.00017 -0.01208 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004447 0.001800 NO RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-3.827784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060836 -0.187490 -0.007226 2 8 0 0.048298 -0.005817 1.441776 3 6 0 1.173681 0.028561 2.057403 4 6 0 2.457986 -0.089590 1.435311 5 6 0 3.575252 -0.009677 2.186767 6 6 0 3.517948 0.117561 3.658197 7 6 0 2.182658 0.319319 4.254495 8 6 0 1.086658 0.235181 3.487170 9 9 0 -0.131091 0.361073 3.986858 10 1 0 2.098114 0.506305 5.317570 11 7 0 4.568369 1.190544 4.162814 12 8 0 5.619497 1.198526 3.567208 13 8 0 4.231732 1.860898 5.108076 14 1 0 3.955651 -0.801835 4.083555 15 1 0 4.558399 -0.055586 1.734585 16 1 0 2.524649 -0.214214 0.363721 17 1 0 -1.128649 -0.191831 -0.195517 18 1 0 0.416811 0.651114 -0.510405 19 1 0 0.385148 -1.140415 -0.285831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464419 0.000000 3 C 2.415245 1.283224 0.000000 4 C 2.904301 2.411152 1.431921 0.000000 5 C 4.250454 3.604778 2.405357 1.348835 0.000000 6 C 5.131869 4.119006 2.840079 2.471367 1.478032 7 C 4.842767 3.545786 2.435116 2.861959 2.514569 8 C 3.702188 2.306493 1.447238 2.489204 2.818528 9 F 4.032191 2.577641 2.352826 3.662896 4.136999 10 H 5.787562 4.414272 3.422207 3.944177 3.500015 11 N 6.381047 5.409840 4.160152 3.678550 2.516262 12 O 6.853015 6.083269 4.838761 4.024845 2.746691 13 O 6.984866 5.867495 4.692093 4.521037 3.530448 14 H 5.765769 4.783310 3.540369 3.124659 2.090461 15 H 4.938486 4.519870 3.401119 2.121900 1.083123 16 H 2.612097 2.708864 2.180049 1.080870 2.114024 17 H 1.084296 2.024977 3.228768 3.941320 5.275902 18 H 1.088390 2.092456 2.748466 2.915621 4.205607 19 H 1.088388 2.094136 2.734782 2.891923 4.191547 6 7 8 9 10 6 C 0.000000 7 C 1.476237 0.000000 8 C 2.440134 1.340553 0.000000 9 F 3.671893 2.329551 1.322290 0.000000 10 H 2.218236 1.082700 2.108771 2.600239 0.000000 11 N 1.584082 2.541467 3.673081 4.775344 2.811371 12 O 2.365010 3.613479 4.634767 5.826380 3.992879 13 O 2.377154 2.702548 3.893813 4.747718 2.535968 14 H 1.103541 2.104688 3.108408 4.250079 2.585434 15 H 2.193810 3.483482 3.899882 5.218971 4.382523 16 H 3.456919 3.942048 3.467810 4.528911 5.024112 17 H 6.044642 5.570336 4.318809 4.335099 6.426003 18 H 5.222928 5.092404 4.074592 4.539790 6.067375 19 H 5.191559 5.096707 4.076753 4.558162 6.086381 11 12 13 14 15 11 N 0.000000 12 O 1.208172 0.000000 13 O 1.206740 2.176902 0.000000 14 H 2.085972 2.652629 2.866358 0.000000 15 H 2.729328 2.461144 3.893592 2.537293 0.000000 16 H 4.536876 4.672927 5.452442 4.028676 2.457757 17 H 7.304932 7.850393 7.815080 6.673281 6.007194 18 H 6.274185 6.632837 6.898154 5.978204 4.763629 19 H 6.536294 6.907601 7.273123 5.652846 4.761823 16 17 18 19 16 H 0.000000 17 H 3.695922 0.000000 18 H 2.440465 1.788340 0.000000 19 H 2.420171 1.788729 1.805827 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.629015 -1.112064 -0.359723 2 8 0 -2.729760 0.031531 -0.192230 3 6 0 -1.475708 -0.096820 0.047656 4 6 0 -0.783176 -1.343984 0.171666 5 6 0 0.546593 -1.351260 0.397537 6 6 0 1.309519 -0.102155 0.603110 7 6 0 0.580442 1.163056 0.386397 8 6 0 -0.741326 1.144855 0.163503 9 9 0 -1.442717 2.255504 0.011973 10 1 0 1.117771 2.101597 0.437951 11 7 0 2.677016 -0.150507 -0.194970 12 8 0 3.221462 -1.228877 -0.214353 13 8 0 3.054556 0.893852 -0.667196 14 1 0 1.686147 -0.115554 1.640305 15 1 0 1.099511 -2.280855 0.454900 16 1 0 -1.325607 -2.271681 0.055789 17 1 0 -4.602415 -0.663679 -0.524464 18 1 0 -3.317231 -1.688738 -1.228533 19 1 0 -3.626870 -1.708885 0.550436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8790441 0.5753753 0.4600735 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.1539578425 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= 1.40D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000035 0.000032 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) = -651.004359616 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000015 0.000015128 0.000048875 2 8 -0.000000659 -0.000016947 -0.000032899 3 6 0.000000884 -0.000000162 -0.000015591 4 6 -0.000010239 0.000003617 -0.000001980 5 6 -0.000008145 -0.000013831 0.000004034 6 6 -0.000033229 -0.000015874 -0.000017792 7 6 -0.000000718 -0.000005165 -0.000008079 8 6 0.000022471 0.000002182 0.000010445 9 9 -0.000009784 -0.000000471 0.000002721 10 1 -0.000004357 -0.000000381 -0.000003871 11 7 -0.000018909 0.000050707 0.000012445 12 8 0.000022421 -0.000004822 0.000007958 13 8 0.000027622 -0.000015269 -0.000001805 14 1 0.000010205 0.000001081 0.000002751 15 1 -0.000000584 0.000005685 0.000004413 16 1 0.000000442 0.000000349 0.000000569 17 1 -0.000000103 0.000001012 -0.000003360 18 1 0.000003050 -0.000003927 -0.000005075 19 1 -0.000000354 -0.000002912 -0.000003760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050707 RMS 0.000014553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046869 RMS 0.000009225 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -5.36D-07 DEPred=-3.83D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 6.12D-03 DXMaxT set to 1.46D+00 ITU= 0 1 1 1 1 0 1 1 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00067 0.00441 0.01293 0.01345 0.01547 Eigenvalues --- 0.01752 0.01930 0.02174 0.02440 0.02742 Eigenvalues --- 0.02852 0.03808 0.05101 0.07048 0.07523 Eigenvalues --- 0.10444 0.10995 0.14690 0.15009 0.15890 Eigenvalues --- 0.15989 0.16071 0.16137 0.16466 0.17866 Eigenvalues --- 0.21220 0.21447 0.23524 0.24410 0.24933 Eigenvalues --- 0.24986 0.25621 0.26436 0.29052 0.31255 Eigenvalues --- 0.31675 0.31968 0.31994 0.32222 0.33314 Eigenvalues --- 0.33770 0.34850 0.38042 0.44877 0.49813 Eigenvalues --- 0.51617 0.53448 0.59874 0.60558 0.92188 Eigenvalues --- 0.95623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-8.02384818D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40366 -0.48784 0.10844 -0.02426 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00080785 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76735 -0.00004 -0.00003 -0.00007 -0.00011 2.76724 R2 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R3 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 R4 2.05676 0.00000 0.00000 0.00001 0.00001 2.05677 R5 2.42494 -0.00000 0.00003 -0.00002 0.00001 2.42495 R6 2.70594 -0.00001 0.00001 -0.00001 -0.00001 2.70593 R7 2.73488 0.00001 -0.00015 0.00009 -0.00006 2.73482 R8 2.54893 0.00000 -0.00002 0.00003 0.00002 2.54894 R9 2.04255 -0.00000 -0.00000 -0.00000 -0.00000 2.04255 R10 2.79308 -0.00000 -0.00005 -0.00002 -0.00008 2.79300 R11 2.04681 -0.00000 -0.00002 0.00001 -0.00002 2.04679 R12 2.78968 -0.00000 -0.00005 -0.00001 -0.00005 2.78963 R13 2.99348 0.00005 0.00027 0.00005 0.00032 2.99380 R14 2.08539 0.00000 0.00006 -0.00001 0.00004 2.08543 R15 2.53328 -0.00001 0.00004 -0.00003 0.00001 2.53329 R16 2.04601 -0.00000 -0.00000 -0.00001 -0.00001 2.04600 R17 2.49877 0.00001 0.00002 0.00001 0.00003 2.49879 R18 2.28311 0.00002 -0.00005 0.00003 -0.00002 2.28309 R19 2.28041 -0.00002 0.00001 -0.00004 -0.00003 2.28038 A1 1.81905 0.00000 0.00001 0.00002 0.00003 1.81908 A2 1.90621 0.00001 0.00004 0.00002 0.00006 1.90627 A3 1.90855 0.00000 -0.00001 0.00002 0.00001 1.90855 A4 1.93370 -0.00000 0.00000 -0.00001 -0.00001 1.93369 A5 1.93433 -0.00000 -0.00002 -0.00001 -0.00003 1.93430 A6 1.95674 -0.00001 -0.00001 -0.00004 -0.00005 1.95669 A7 2.14526 -0.00000 0.00000 0.00000 0.00000 2.14526 A8 2.18456 0.00000 -0.00004 0.00004 0.00000 2.18456 A9 2.00981 0.00000 0.00004 -0.00002 0.00002 2.00983 A10 2.08853 -0.00001 -0.00000 -0.00002 -0.00002 2.08851 A11 2.08979 -0.00000 0.00004 -0.00004 0.00000 2.08979 A12 2.08926 0.00000 -0.00004 0.00003 -0.00001 2.08925 A13 2.10374 0.00000 0.00000 0.00001 0.00001 2.10375 A14 2.12658 0.00001 -0.00007 0.00006 -0.00001 2.12658 A15 2.11387 -0.00000 -0.00003 0.00003 -0.00000 2.11386 A16 2.04256 -0.00001 0.00010 -0.00009 0.00001 2.04257 A17 2.03640 -0.00001 0.00004 -0.00004 0.00001 2.03641 A18 1.92808 0.00001 0.00035 -0.00006 0.00028 1.92837 A19 1.87196 0.00000 -0.00004 -0.00001 -0.00005 1.87191 A20 1.95903 0.00001 0.00001 0.00005 0.00006 1.95909 A21 1.89329 0.00000 -0.00012 0.00008 -0.00005 1.89325 A22 1.75028 -0.00001 -0.00032 -0.00001 -0.00033 1.74995 A23 2.09408 0.00000 -0.00003 0.00001 -0.00002 2.09406 A24 2.08385 0.00000 -0.00004 0.00005 0.00000 2.08386 A25 2.10484 -0.00001 0.00008 -0.00007 0.00001 2.10485 A26 2.12385 0.00001 0.00001 0.00001 0.00002 2.12387 A27 2.02896 -0.00000 0.00006 -0.00005 0.00001 2.02898 A28 2.13017 -0.00000 -0.00007 0.00004 -0.00003 2.13013 A29 2.00904 -0.00000 0.00016 -0.00008 0.00007 2.00911 A30 2.02731 0.00002 -0.00021 0.00018 -0.00003 2.02728 A31 2.24618 -0.00002 0.00004 -0.00010 -0.00006 2.24612 D1 3.12034 0.00000 0.00038 0.00027 0.00065 3.12099 D2 -1.09573 0.00001 0.00040 0.00028 0.00068 -1.09505 D3 1.05138 0.00000 0.00041 0.00026 0.00067 1.05204 D4 0.01072 0.00000 -0.00015 0.00013 -0.00002 0.01070 D5 3.12674 -0.00000 -0.00023 0.00014 -0.00008 3.12665 D6 3.11692 0.00000 -0.00020 0.00017 -0.00004 3.11688 D7 0.00527 -0.00000 -0.00007 -0.00004 -0.00012 0.00516 D8 0.00196 0.00000 -0.00012 0.00015 0.00003 0.00200 D9 -3.10968 0.00000 0.00001 -0.00005 -0.00004 -3.10973 D10 -3.11827 0.00000 0.00017 -0.00011 0.00006 -3.11821 D11 0.00172 0.00000 0.00002 0.00001 0.00004 0.00175 D12 -0.00074 -0.00000 0.00009 -0.00010 -0.00000 -0.00074 D13 3.11925 0.00000 -0.00005 0.00003 -0.00003 3.11922 D14 0.06476 -0.00000 0.00013 -0.00006 0.00007 0.06483 D15 -3.09766 -0.00000 0.00013 -0.00004 0.00009 -3.09757 D16 -3.10704 -0.00000 0.00000 0.00015 0.00015 -3.10689 D17 0.01373 0.00000 -0.00000 0.00017 0.00017 0.01390 D18 -0.12667 0.00000 -0.00012 -0.00007 -0.00019 -0.12686 D19 -2.39166 -0.00001 -0.00051 -0.00005 -0.00056 -2.39223 D20 1.99975 0.00000 -0.00028 -0.00000 -0.00029 1.99946 D21 3.03494 0.00000 -0.00011 -0.00010 -0.00021 3.03473 D22 0.76994 -0.00001 -0.00051 -0.00008 -0.00058 0.76936 D23 -1.12183 0.00000 -0.00028 -0.00003 -0.00030 -1.12213 D24 0.12541 -0.00000 0.00009 0.00013 0.00022 0.12562 D25 -3.04685 -0.00000 0.00021 -0.00009 0.00013 -3.04672 D26 2.37564 0.00001 0.00065 0.00005 0.00070 2.37634 D27 -0.79661 0.00001 0.00077 -0.00016 0.00061 -0.79600 D28 -1.98979 -0.00000 0.00021 0.00010 0.00031 -1.98948 D29 1.12114 -0.00000 0.00034 -0.00011 0.00022 1.12136 D30 -0.65578 -0.00001 0.00216 0.00001 0.00218 -0.65361 D31 2.52136 0.00001 0.00264 -0.00001 0.00263 2.52400 D32 -2.96137 -0.00001 0.00178 0.00008 0.00186 -2.95951 D33 0.21578 0.00001 0.00226 0.00006 0.00232 0.21809 D34 1.31513 -0.00001 0.00209 -0.00003 0.00206 1.31719 D35 -1.79091 0.00001 0.00257 -0.00004 0.00252 -1.78839 D36 -0.06597 0.00000 -0.00008 -0.00005 -0.00013 -0.06610 D37 3.09848 -0.00000 0.00008 -0.00018 -0.00010 3.09838 D38 3.10666 0.00000 -0.00020 0.00017 -0.00003 3.10662 D39 -0.01208 0.00000 -0.00005 0.00004 -0.00001 -0.01209 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004055 0.001800 NO RMS Displacement 0.000808 0.001200 YES Predicted change in Energy=-3.970876D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060885 -0.187772 -0.007271 2 8 0 0.048219 -0.005989 1.441663 3 6 0 1.173597 0.028535 2.057301 4 6 0 2.457914 -0.089565 1.435234 5 6 0 3.575175 -0.009450 2.186691 6 6 0 3.517841 0.117869 3.658073 7 6 0 2.182576 0.319729 4.254323 8 6 0 1.086581 0.235355 3.487005 9 9 0 -0.131178 0.361226 3.986715 10 1 0 2.098025 0.506896 5.317359 11 7 0 4.568668 1.190471 4.163186 12 8 0 5.619090 1.199781 3.566379 13 8 0 4.233146 1.858850 5.110222 14 1 0 3.955412 -0.801607 4.083455 15 1 0 4.558320 -0.055235 1.734511 16 1 0 2.524585 -0.214385 0.363668 17 1 0 -1.128679 -0.191550 -0.195688 18 1 0 0.417285 0.650461 -0.510572 19 1 0 0.384583 -1.140991 -0.285726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464363 0.000000 3 C 2.415200 1.283230 0.000000 4 C 2.904275 2.411153 1.431917 0.000000 5 C 4.250435 3.604788 2.405361 1.348843 0.000000 6 C 5.131806 4.118991 2.840058 2.471333 1.477992 7 C 4.842711 3.545790 2.435105 2.861922 2.514516 8 C 3.702118 2.306484 1.447205 2.489155 2.818483 9 F 4.032154 2.577658 2.352820 3.662877 4.136973 10 H 5.787498 4.414269 3.422188 3.944132 3.499953 11 N 6.381616 5.410421 4.160691 3.679061 2.516619 12 O 6.852619 6.083001 4.838547 4.024577 2.746519 13 O 6.986852 5.869375 4.693742 4.522533 3.531360 14 H 5.765542 4.783119 3.540188 3.124512 2.090408 15 H 4.938464 4.519867 3.401111 2.121898 1.083115 16 H 2.612079 2.708854 2.180039 1.080869 2.114036 17 H 1.084297 2.024954 3.228757 3.941314 5.275901 18 H 1.088390 2.092453 2.748230 2.915127 4.205114 19 H 1.088395 2.094097 2.734979 2.892387 4.192029 6 7 8 9 10 6 C 0.000000 7 C 1.476210 0.000000 8 C 2.440101 1.340559 0.000000 9 F 3.671862 2.329547 1.322305 0.000000 10 H 2.218209 1.082694 2.108779 2.600226 0.000000 11 N 1.584251 2.541640 3.673472 4.775703 2.811311 12 O 2.365204 3.613501 4.634658 5.826271 3.992984 13 O 2.377270 2.703016 3.895053 4.748944 2.535632 14 H 1.103564 2.104648 3.108253 4.249913 2.585457 15 H 2.193776 3.483419 3.899827 5.218933 4.382447 16 H 3.456884 3.942009 3.467759 4.528893 5.024067 17 H 6.044614 5.570315 4.318779 4.335097 6.425973 18 H 5.222519 5.092136 4.074419 4.539830 6.067147 19 H 5.191877 5.096913 4.076841 4.558116 6.086540 11 12 13 14 15 11 N 0.000000 12 O 1.208160 0.000000 13 O 1.206725 2.176847 0.000000 14 H 2.085860 2.653440 2.865208 0.000000 15 H 2.729533 2.460902 3.894212 2.537342 0.000000 16 H 4.537425 4.672599 5.454104 4.028512 2.457767 17 H 7.305444 7.849925 7.817032 6.673171 6.007180 18 H 6.274520 6.631897 6.900313 5.977619 4.763043 19 H 6.537208 6.907821 7.275077 5.652941 4.762384 16 17 18 19 16 H 0.000000 17 H 3.695908 0.000000 18 H 2.439871 1.788334 0.000000 19 H 2.420727 1.788716 1.805803 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.629337 -1.111810 -0.359263 2 8 0 -2.729997 0.031696 -0.192108 3 6 0 -1.475920 -0.096716 0.047645 4 6 0 -0.783482 -1.343911 0.171822 5 6 0 0.546331 -1.351258 0.397482 6 6 0 1.309358 -0.102209 0.602731 7 6 0 0.580428 1.163000 0.385699 8 6 0 -0.741389 1.144873 0.163057 9 9 0 -1.442667 2.255589 0.011366 10 1 0 1.117870 2.101489 0.436897 11 7 0 2.677348 -0.150715 -0.194829 12 8 0 3.220765 -1.229563 -0.215671 13 8 0 3.056400 0.894097 -0.664800 14 1 0 1.685885 -0.115381 1.639991 15 1 0 1.099179 -2.280882 0.454881 16 1 0 -1.326036 -2.271579 0.056310 17 1 0 -4.602618 -0.663396 -0.524640 18 1 0 -3.317346 -1.689109 -1.227584 19 1 0 -3.627652 -1.708094 0.551257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8792878 0.5752912 0.4599805 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.1368112058 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= 1.40D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000022 0.000053 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) = -651.004359661 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.000000108 0.000010221 0.000023720 2 8 -0.000002799 -0.000015436 -0.000014341 3 6 0.000006717 0.000001853 -0.000025192 4 6 -0.000008977 -0.000002471 0.000000933 5 6 -0.000002321 -0.000000073 -0.000001145 6 6 -0.000003319 -0.000001897 -0.000001919 7 6 0.000003030 -0.000003505 -0.000002415 8 6 0.000007713 0.000004563 0.000026191 9 9 -0.000001661 0.000001140 -0.000001723 10 1 -0.000002804 0.000000730 0.000002305 11 7 -0.000017008 0.000027545 0.000029109 12 8 0.000017340 -0.000007820 -0.000016067 13 8 -0.000002488 -0.000016359 -0.000012587 14 1 0.000001009 0.000000821 -0.000000452 15 1 0.000002403 0.000000486 0.000000791 16 1 0.000002176 0.000002924 -0.000000345 17 1 -0.000000045 0.000001198 -0.000002335 18 1 0.000000795 -0.000002124 -0.000004192 19 1 0.000000133 -0.000001795 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029109 RMS 0.000010027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023024 RMS 0.000005109 Search for a local minimum. Step number 19 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 12 13 14 15 16 17 18 19 DE= -4.50D-08 DEPred=-3.97D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.91D-03 DXMaxT set to 1.46D+00 ITU= 0 0 1 1 1 1 0 1 1 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00065 0.00440 0.01130 0.01318 0.01563 Eigenvalues --- 0.01755 0.01930 0.02173 0.02477 0.02742 Eigenvalues --- 0.02889 0.03775 0.05016 0.07023 0.07316 Eigenvalues --- 0.10443 0.10985 0.14577 0.14960 0.15741 Eigenvalues --- 0.15962 0.16035 0.16132 0.16484 0.17917 Eigenvalues --- 0.21063 0.21563 0.23505 0.24434 0.24887 Eigenvalues --- 0.24982 0.25498 0.27218 0.30184 0.31377 Eigenvalues --- 0.31740 0.31980 0.32011 0.32251 0.33421 Eigenvalues --- 0.33792 0.34970 0.37844 0.44312 0.50140 Eigenvalues --- 0.51508 0.53629 0.59859 0.60394 0.92035 Eigenvalues --- 0.95231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.40771288D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17367 -0.15133 -0.02235 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017410 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76724 -0.00002 -0.00002 -0.00003 -0.00005 2.76719 R2 2.04902 0.00000 0.00000 0.00000 0.00000 2.04903 R3 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R4 2.05677 0.00000 0.00000 0.00000 0.00001 2.05678 R5 2.42495 0.00000 0.00000 0.00000 0.00001 2.42496 R6 2.70593 -0.00001 -0.00000 -0.00001 -0.00001 2.70592 R7 2.73482 0.00002 -0.00002 0.00005 0.00003 2.73485 R8 2.54894 0.00000 0.00000 0.00000 0.00000 2.54895 R9 2.04255 0.00000 -0.00000 0.00000 0.00000 2.04255 R10 2.79300 0.00000 -0.00002 0.00001 -0.00001 2.79300 R11 2.04679 0.00000 -0.00000 0.00001 0.00000 2.04679 R12 2.78963 -0.00000 -0.00001 -0.00000 -0.00002 2.78962 R13 2.99380 0.00000 0.00008 -0.00000 0.00008 2.99388 R14 2.08543 -0.00000 0.00001 -0.00001 0.00000 2.08544 R15 2.53329 -0.00001 0.00000 -0.00001 -0.00001 2.53328 R16 2.04600 0.00000 -0.00000 0.00001 0.00001 2.04600 R17 2.49879 0.00000 0.00001 -0.00000 0.00001 2.49880 R18 2.28309 0.00002 -0.00001 0.00003 0.00002 2.28311 R19 2.28038 -0.00002 -0.00000 -0.00002 -0.00003 2.28035 A1 1.81908 0.00000 0.00001 0.00002 0.00002 1.81911 A2 1.90627 0.00001 0.00001 0.00004 0.00005 1.90632 A3 1.90855 -0.00000 0.00000 -0.00002 -0.00002 1.90854 A4 1.93369 -0.00000 -0.00000 -0.00001 -0.00002 1.93367 A5 1.93430 -0.00000 -0.00001 -0.00001 -0.00001 1.93429 A6 1.95669 -0.00000 -0.00001 -0.00002 -0.00003 1.95666 A7 2.14526 -0.00000 0.00000 -0.00000 -0.00000 2.14526 A8 2.18456 0.00000 -0.00000 0.00001 0.00001 2.18457 A9 2.00983 -0.00000 0.00001 -0.00001 -0.00000 2.00983 A10 2.08851 -0.00000 -0.00000 -0.00000 -0.00001 2.08850 A11 2.08979 -0.00000 0.00000 -0.00001 -0.00001 2.08978 A12 2.08925 0.00000 -0.00000 0.00002 0.00001 2.08927 A13 2.10375 -0.00000 0.00000 -0.00001 -0.00001 2.10375 A14 2.12658 0.00000 -0.00001 0.00001 0.00000 2.12658 A15 2.11386 0.00000 -0.00000 0.00000 0.00000 2.11387 A16 2.04257 -0.00000 0.00001 -0.00002 -0.00001 2.04256 A17 2.03641 0.00000 0.00000 0.00001 0.00001 2.03642 A18 1.92837 0.00000 0.00006 -0.00002 0.00004 1.92841 A19 1.87191 -0.00000 -0.00001 0.00002 0.00001 1.87192 A20 1.95909 -0.00000 0.00002 -0.00005 -0.00003 1.95906 A21 1.89325 0.00000 -0.00001 0.00002 0.00001 1.89326 A22 1.74995 0.00000 -0.00008 0.00002 -0.00006 1.74989 A23 2.09406 -0.00000 -0.00001 -0.00001 -0.00001 2.09405 A24 2.08386 0.00000 -0.00000 0.00002 0.00002 2.08388 A25 2.10485 -0.00000 0.00001 -0.00001 -0.00001 2.10484 A26 2.12387 0.00000 0.00000 0.00001 0.00001 2.12387 A27 2.02898 -0.00000 0.00001 -0.00002 -0.00001 2.02896 A28 2.13013 0.00000 -0.00001 0.00001 0.00000 2.13014 A29 2.00911 -0.00001 0.00002 -0.00003 -0.00002 2.00910 A30 2.02728 -0.00001 -0.00001 -0.00003 -0.00005 2.02723 A31 2.24612 0.00001 -0.00001 0.00007 0.00006 2.24618 D1 3.12099 0.00000 0.00013 0.00019 0.00032 3.12131 D2 -1.09505 0.00000 0.00014 0.00020 0.00034 -1.09471 D3 1.05204 0.00000 0.00014 0.00020 0.00033 1.05237 D4 0.01070 -0.00000 -0.00001 -0.00007 -0.00008 0.01062 D5 3.12665 -0.00000 -0.00003 -0.00006 -0.00008 3.12657 D6 3.11688 0.00000 -0.00002 -0.00000 -0.00002 3.11686 D7 0.00516 0.00000 -0.00002 0.00007 0.00005 0.00521 D8 0.00200 0.00000 -0.00000 -0.00002 -0.00002 0.00198 D9 -3.10973 0.00000 -0.00001 0.00006 0.00005 -3.10967 D10 -3.11821 -0.00000 0.00002 -0.00004 -0.00001 -3.11823 D11 0.00175 -0.00000 0.00001 -0.00005 -0.00004 0.00171 D12 -0.00074 -0.00000 0.00001 -0.00003 -0.00002 -0.00076 D13 3.11922 -0.00000 -0.00001 -0.00004 -0.00004 3.11918 D14 0.06483 0.00000 0.00002 0.00001 0.00002 0.06485 D15 -3.09757 0.00000 0.00002 0.00001 0.00003 -3.09754 D16 -3.10689 -0.00000 0.00002 -0.00007 -0.00005 -3.10694 D17 0.01390 -0.00000 0.00003 -0.00007 -0.00004 0.01386 D18 -0.12686 -0.00000 -0.00004 0.00004 0.00000 -0.12686 D19 -2.39223 0.00000 -0.00013 0.00012 -0.00001 -2.39224 D20 1.99946 0.00000 -0.00006 0.00010 0.00003 1.99950 D21 3.03473 -0.00000 -0.00004 0.00004 -0.00000 3.03472 D22 0.76936 0.00000 -0.00014 0.00012 -0.00002 0.76934 D23 -1.12213 0.00000 -0.00007 0.00009 0.00003 -1.12211 D24 0.12562 -0.00000 0.00004 -0.00008 -0.00004 0.12559 D25 -3.04672 0.00000 0.00003 0.00000 0.00004 -3.04668 D26 2.37634 0.00000 0.00016 -0.00015 0.00001 2.37635 D27 -0.79600 0.00000 0.00015 -0.00007 0.00008 -0.79592 D28 -1.98948 -0.00000 0.00007 -0.00014 -0.00007 -1.98955 D29 1.12136 -0.00000 0.00006 -0.00006 0.00000 1.12136 D30 -0.65361 -0.00000 0.00041 -0.00003 0.00038 -0.65323 D31 2.52400 0.00000 0.00051 -0.00001 0.00051 2.52450 D32 -2.95951 -0.00000 0.00033 0.00002 0.00035 -2.95917 D33 0.21809 0.00000 0.00043 0.00004 0.00047 0.21857 D34 1.31719 -0.00000 0.00038 0.00000 0.00038 1.31757 D35 -1.78839 0.00000 0.00049 0.00002 0.00051 -1.78788 D36 -0.06610 0.00000 -0.00003 0.00008 0.00005 -0.06605 D37 3.09838 0.00000 -0.00002 0.00009 0.00007 3.09845 D38 3.10662 0.00000 -0.00002 -0.00001 -0.00003 3.10659 D39 -0.01209 0.00000 -0.00001 0.00000 -0.00000 -0.01209 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-5.266110D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4644 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0843 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2832 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4319 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4472 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3488 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0809 -DE/DX = 0.0 ! ! R10 R(5,6) 1.478 -DE/DX = 0.0 ! ! R11 R(5,15) 1.0831 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4762 -DE/DX = 0.0 ! ! R13 R(6,11) 1.5843 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1036 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3406 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3223 -DE/DX = 0.0 ! ! R18 R(11,12) 1.2082 -DE/DX = 0.0 ! ! R19 R(11,13) 1.2067 -DE/DX = 0.0 ! ! A1 A(2,1,17) 104.2257 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.2212 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.352 -DE/DX = 0.0 ! ! A4 A(17,1,18) 110.7921 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.8272 -DE/DX = 0.0 ! ! A6 A(18,1,19) 112.1098 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9142 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.1663 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.155 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.6627 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.736 -DE/DX = 0.0 ! ! A12 A(3,4,16) 119.7053 -DE/DX = 0.0 ! ! A13 A(5,4,16) 120.5363 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.8438 -DE/DX = 0.0 ! ! A15 A(4,5,15) 121.1155 -DE/DX = 0.0 ! ! A16 A(6,5,15) 117.0306 -DE/DX = 0.0 ! ! A17 A(5,6,7) 116.6774 -DE/DX = 0.0 ! ! A18 A(5,6,11) 110.4873 -DE/DX = 0.0 ! ! A19 A(5,6,14) 107.2525 -DE/DX = 0.0 ! ! A20 A(7,6,11) 112.2474 -DE/DX = 0.0 ! ! A21 A(7,6,14) 108.4751 -DE/DX = 0.0 ! ! A22 A(11,6,14) 100.265 -DE/DX = 0.0 ! ! A23 A(6,7,8) 119.9808 -DE/DX = 0.0 ! ! A24 A(6,7,10) 119.3964 -DE/DX = 0.0 ! ! A25 A(8,7,10) 120.5991 -DE/DX = 0.0 ! ! A26 A(3,8,7) 121.6885 -DE/DX = 0.0 ! ! A27 A(3,8,9) 116.2517 -DE/DX = 0.0 ! ! A28 A(7,8,9) 122.0477 -DE/DX = 0.0 ! ! A29 A(6,11,12) 115.1137 -DE/DX = 0.0 ! ! A30 A(6,11,13) 116.1545 -DE/DX = 0.0 ! ! A31 A(12,11,13) 128.6931 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 178.8196 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -62.7419 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 60.2776 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.6132 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.1441 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 178.584 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) 0.2955 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.1143 -DE/DX = 0.0 ! ! D9 D(8,3,4,16) -178.1742 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -178.6604 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.1004 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.0425 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 178.7183 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 3.7142 -DE/DX = 0.0 ! ! D15 D(3,4,5,15) -177.4778 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) -178.0117 -DE/DX = 0.0 ! ! D17 D(16,4,5,15) 0.7962 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -7.2686 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -137.0645 -DE/DX = 0.0 ! ! D20 D(4,5,6,14) 114.5608 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 173.8771 -DE/DX = 0.0 ! ! D22 D(15,5,6,11) 44.0812 -DE/DX = 0.0 ! ! D23 D(15,5,6,14) -64.2935 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 7.1977 -DE/DX = 0.0 ! ! D25 D(5,6,7,10) -174.5641 -DE/DX = 0.0 ! ! D26 D(11,6,7,8) 136.1545 -DE/DX = 0.0 ! ! D27 D(11,6,7,10) -45.6074 -DE/DX = 0.0 ! ! D28 D(14,6,7,8) -113.9889 -DE/DX = 0.0 ! ! D29 D(14,6,7,10) 64.2492 -DE/DX = 0.0 ! ! D30 D(5,6,11,12) -37.449 -DE/DX = 0.0 ! ! D31 D(5,6,11,13) 144.6144 -DE/DX = 0.0 ! ! D32 D(7,6,11,12) -169.5676 -DE/DX = 0.0 ! ! D33 D(7,6,11,13) 12.4958 -DE/DX = 0.0 ! ! D34 D(14,6,11,12) 75.4696 -DE/DX = 0.0 ! ! D35 D(14,6,11,13) -102.467 -DE/DX = 0.0 ! ! D36 D(6,7,8,3) -3.7871 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) 177.5242 -DE/DX = 0.0 ! ! D38 D(10,7,8,3) 177.9963 -DE/DX = 0.0 ! ! D39 D(10,7,8,9) -0.6925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060885 -0.187772 -0.007271 2 8 0 0.048219 -0.005989 1.441663 3 6 0 1.173597 0.028535 2.057301 4 6 0 2.457914 -0.089565 1.435234 5 6 0 3.575175 -0.009450 2.186691 6 6 0 3.517841 0.117869 3.658073 7 6 0 2.182576 0.319729 4.254323 8 6 0 1.086581 0.235355 3.487005 9 9 0 -0.131178 0.361226 3.986715 10 1 0 2.098025 0.506896 5.317359 11 7 0 4.568668 1.190471 4.163186 12 8 0 5.619090 1.199781 3.566379 13 8 0 4.233146 1.858850 5.110222 14 1 0 3.955412 -0.801607 4.083455 15 1 0 4.558320 -0.055235 1.734511 16 1 0 2.524585 -0.214385 0.363668 17 1 0 -1.128679 -0.191550 -0.195688 18 1 0 0.417285 0.650461 -0.510572 19 1 0 0.384583 -1.140991 -0.285726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464363 0.000000 3 C 2.415200 1.283230 0.000000 4 C 2.904275 2.411153 1.431917 0.000000 5 C 4.250435 3.604788 2.405361 1.348843 0.000000 6 C 5.131806 4.118991 2.840058 2.471333 1.477992 7 C 4.842711 3.545790 2.435105 2.861922 2.514516 8 C 3.702118 2.306484 1.447205 2.489155 2.818483 9 F 4.032154 2.577658 2.352820 3.662877 4.136973 10 H 5.787498 4.414269 3.422188 3.944132 3.499953 11 N 6.381616 5.410421 4.160691 3.679061 2.516619 12 O 6.852619 6.083001 4.838547 4.024577 2.746519 13 O 6.986852 5.869375 4.693742 4.522533 3.531360 14 H 5.765542 4.783119 3.540188 3.124512 2.090408 15 H 4.938464 4.519867 3.401111 2.121898 1.083115 16 H 2.612079 2.708854 2.180039 1.080869 2.114036 17 H 1.084297 2.024954 3.228757 3.941314 5.275901 18 H 1.088390 2.092453 2.748230 2.915127 4.205114 19 H 1.088395 2.094097 2.734979 2.892387 4.192029 6 7 8 9 10 6 C 0.000000 7 C 1.476210 0.000000 8 C 2.440101 1.340559 0.000000 9 F 3.671862 2.329547 1.322305 0.000000 10 H 2.218209 1.082694 2.108779 2.600226 0.000000 11 N 1.584251 2.541640 3.673472 4.775703 2.811311 12 O 2.365204 3.613501 4.634658 5.826271 3.992984 13 O 2.377270 2.703016 3.895053 4.748944 2.535632 14 H 1.103564 2.104648 3.108253 4.249913 2.585457 15 H 2.193776 3.483419 3.899827 5.218933 4.382447 16 H 3.456884 3.942009 3.467759 4.528893 5.024067 17 H 6.044614 5.570315 4.318779 4.335097 6.425973 18 H 5.222519 5.092136 4.074419 4.539830 6.067147 19 H 5.191877 5.096913 4.076841 4.558116 6.086540 11 12 13 14 15 11 N 0.000000 12 O 1.208160 0.000000 13 O 1.206725 2.176847 0.000000 14 H 2.085860 2.653440 2.865208 0.000000 15 H 2.729533 2.460902 3.894212 2.537342 0.000000 16 H 4.537425 4.672599 5.454104 4.028512 2.457767 17 H 7.305444 7.849925 7.817032 6.673171 6.007180 18 H 6.274520 6.631897 6.900313 5.977619 4.763043 19 H 6.537208 6.907821 7.275077 5.652941 4.762384 16 17 18 19 16 H 0.000000 17 H 3.695908 0.000000 18 H 2.439871 1.788334 0.000000 19 H 2.420727 1.788716 1.805803 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.629337 -1.111810 -0.359263 2 8 0 -2.729997 0.031696 -0.192108 3 6 0 -1.475920 -0.096716 0.047645 4 6 0 -0.783482 -1.343911 0.171822 5 6 0 0.546331 -1.351258 0.397482 6 6 0 1.309358 -0.102209 0.602731 7 6 0 0.580428 1.163000 0.385699 8 6 0 -0.741389 1.144873 0.163057 9 9 0 -1.442667 2.255589 0.011366 10 1 0 1.117870 2.101489 0.436897 11 7 0 2.677348 -0.150715 -0.194829 12 8 0 3.220765 -1.229563 -0.215671 13 8 0 3.056400 0.894097 -0.664800 14 1 0 1.685885 -0.115381 1.639991 15 1 0 1.099179 -2.280882 0.454881 16 1 0 -1.326036 -2.271579 0.056310 17 1 0 -4.602618 -0.663396 -0.524640 18 1 0 -3.317346 -1.689109 -1.227584 19 1 0 -3.627652 -1.708094 0.551257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8792878 0.5752912 0.4599805 ********************************************************************** 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 -- -24.87984 -19.40606 -19.33634 -19.33485 -14.72774 Alpha occ. eigenvalues -- -10.50335 -10.47195 -10.44132 -10.41968 -10.41480 Alpha occ. eigenvalues -- -10.40390 -10.40114 -1.42748 -1.41441 -1.32433 Alpha occ. eigenvalues -- -1.24847 -1.08916 -1.00040 -0.98498 -0.93913 Alpha occ. eigenvalues -- -0.86027 -0.83794 -0.80226 -0.76215 -0.74148 Alpha occ. eigenvalues -- -0.73353 -0.72845 -0.71066 -0.69633 -0.68421 Alpha occ. eigenvalues -- -0.67139 -0.65829 -0.65597 -0.64153 -0.61862 Alpha occ. eigenvalues -- -0.59629 -0.58364 -0.57498 -0.54674 -0.51603 Alpha occ. eigenvalues -- -0.49318 -0.48374 -0.47253 -0.46461 Alpha virt. eigenvalues -- -0.31495 -0.23612 -0.21520 -0.14898 -0.14489 Alpha virt. eigenvalues -- -0.13311 -0.12414 -0.10532 -0.09861 -0.08956 Alpha virt. eigenvalues -- -0.08680 -0.07770 -0.07514 -0.06099 -0.05879 Alpha virt. eigenvalues -- -0.05416 -0.04547 -0.03318 -0.02934 -0.02467 Alpha virt. eigenvalues -- -0.01962 -0.01499 -0.00418 0.00263 0.00547 Alpha virt. eigenvalues -- 0.00926 0.01619 0.01943 0.02812 0.03108 Alpha virt. eigenvalues -- 0.04352 0.04853 0.05145 0.05778 0.06017 Alpha virt. eigenvalues -- 0.06418 0.06797 0.07237 0.07771 0.08367 Alpha virt. eigenvalues -- 0.08577 0.09359 0.10041 0.10863 0.11889 Alpha virt. eigenvalues -- 0.12114 0.13055 0.13393 0.14226 0.14797 Alpha virt. eigenvalues -- 0.15442 0.16745 0.17072 0.17599 0.17771 Alpha virt. eigenvalues -- 0.18551 0.18741 0.20227 0.21461 0.21887 Alpha virt. eigenvalues -- 0.23282 0.23797 0.24022 0.24940 0.25873 Alpha virt. eigenvalues -- 0.27129 0.27618 0.28491 0.29277 0.30291 Alpha virt. eigenvalues -- 0.31193 0.31881 0.34295 0.34889 0.35138 Alpha virt. eigenvalues -- 0.35698 0.36085 0.36931 0.38264 0.38745 Alpha virt. eigenvalues -- 0.39533 0.40528 0.41986 0.42395 0.43187 Alpha virt. eigenvalues -- 0.44119 0.44566 0.46537 0.47418 0.49080 Alpha virt. eigenvalues -- 0.49704 0.49927 0.50975 0.51559 0.52564 Alpha virt. eigenvalues -- 0.53068 0.54950 0.57246 0.58781 0.59325 Alpha virt. eigenvalues -- 0.59444 0.61630 0.62644 0.65220 0.66082 Alpha virt. eigenvalues -- 0.67027 0.67757 0.67867 0.70222 0.72544 Alpha virt. eigenvalues -- 0.74959 0.76819 0.77574 0.78482 0.80367 Alpha virt. eigenvalues -- 0.81834 0.84569 0.86814 0.87271 0.87506 Alpha virt. eigenvalues -- 0.89547 0.90739 0.92706 0.93372 0.95162 Alpha virt. eigenvalues -- 0.95701 0.96682 0.97919 0.98464 0.99472 Alpha virt. eigenvalues -- 1.00807 1.03465 1.04239 1.04970 1.05871 Alpha virt. eigenvalues -- 1.07891 1.10903 1.11542 1.12112 1.13140 Alpha virt. eigenvalues -- 1.14329 1.15428 1.17158 1.18872 1.19128 Alpha virt. eigenvalues -- 1.22177 1.22929 1.25012 1.25823 1.26866 Alpha virt. eigenvalues -- 1.27057 1.29962 1.31966 1.34361 1.36971 Alpha virt. eigenvalues -- 1.38649 1.41207 1.44523 1.44775 1.46621 Alpha virt. eigenvalues -- 1.47600 1.49247 1.51512 1.52864 1.53367 Alpha virt. eigenvalues -- 1.54769 1.57408 1.58885 1.61563 1.65141 Alpha virt. eigenvalues -- 1.66809 1.67791 1.70465 1.72736 1.75178 Alpha virt. eigenvalues -- 1.75677 1.78890 1.85192 1.86696 1.91942 Alpha virt. eigenvalues -- 1.92698 1.95971 1.97432 1.99146 2.00080 Alpha virt. eigenvalues -- 2.02890 2.07867 2.08589 2.11942 2.13015 Alpha virt. eigenvalues -- 2.14480 2.16752 2.19764 2.20871 2.22067 Alpha virt. eigenvalues -- 2.28716 2.32594 2.34092 2.37912 2.38881 Alpha virt. eigenvalues -- 2.42604 2.43200 2.44795 2.46069 2.47520 Alpha virt. eigenvalues -- 2.52633 2.55437 2.58272 2.59668 2.62457 Alpha virt. eigenvalues -- 2.65955 2.68758 2.71842 2.73530 2.74911 Alpha virt. eigenvalues -- 2.75268 2.79408 2.82272 2.85371 2.88482 Alpha virt. eigenvalues -- 2.93170 2.95334 2.95823 2.96769 2.99404 Alpha virt. eigenvalues -- 3.04738 3.06772 3.08063 3.09424 3.10218 Alpha virt. eigenvalues -- 3.14283 3.14928 3.17249 3.20294 3.25641 Alpha virt. eigenvalues -- 3.26987 3.27843 3.28890 3.29914 3.30688 Alpha virt. eigenvalues -- 3.35823 3.36417 3.38315 3.41117 3.41971 Alpha virt. eigenvalues -- 3.43044 3.45321 3.47477 3.52024 3.52454 Alpha virt. eigenvalues -- 3.54849 3.56199 3.57809 3.60080 3.62222 Alpha virt. eigenvalues -- 3.65651 3.70215 3.73577 3.75583 3.80743 Alpha virt. eigenvalues -- 3.83026 3.90033 3.95090 3.99501 4.07364 Alpha virt. eigenvalues -- 4.10567 4.21593 4.23820 4.29729 4.39541 Alpha virt. eigenvalues -- 4.44372 4.60531 4.66102 4.67746 4.78786 Alpha virt. eigenvalues -- 4.81345 4.83504 4.87437 4.89385 4.90630 Alpha virt. eigenvalues -- 4.95613 5.12931 5.22903 5.25870 5.76864 Alpha virt. eigenvalues -- 5.79863 6.17238 6.17664 6.33124 6.56521 Alpha virt. eigenvalues -- 6.61507 6.63594 6.64825 6.65327 6.74466 Alpha virt. eigenvalues -- 6.77664 6.80912 6.81766 6.84278 6.86544 Alpha virt. eigenvalues -- 7.00389 7.09809 7.10883 7.20523 7.32346 Alpha virt. eigenvalues -- 8.90991 8.97983 9.10415 9.38142 9.57385 Alpha virt. eigenvalues -- 23.52139 23.71884 23.74368 23.79903 23.82608 Alpha virt. eigenvalues -- 23.88426 24.10148 35.36987 49.77104 49.82716 Alpha virt. eigenvalues -- 49.84974 66.68401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921782 0.173484 -0.088386 -0.152069 -0.091277 -0.007277 2 O 0.173484 8.176397 0.360828 0.192311 -0.001850 -0.004884 3 C -0.088386 0.360828 8.605092 -0.146644 0.842553 -1.795655 4 C -0.152069 0.192311 -0.146644 8.544220 -1.806997 0.544193 5 C -0.091277 -0.001850 0.842553 -1.806997 9.486749 -1.464573 6 C -0.007277 -0.004884 -1.795655 0.544193 -1.464573 8.899242 7 C 0.029734 0.014406 -0.554999 -0.779503 -0.046748 -0.879361 8 C 0.163890 -0.550182 -1.436808 -0.842731 -1.173445 0.491039 9 F 0.003808 0.023649 -0.197935 -0.037977 0.023288 -0.041232 10 H -0.000020 0.000107 -0.014644 0.001636 -0.001376 0.021761 11 N 0.000112 0.000318 0.065827 -0.136013 0.212580 -0.294417 12 O 0.000021 -0.000061 -0.010284 0.186863 0.006348 -0.111215 13 O -0.000223 -0.000020 -0.009449 -0.016525 -0.089291 -0.108576 14 H 0.000050 0.000390 -0.009910 -0.017316 -0.022523 0.418217 15 H 0.000457 -0.000100 0.017285 -0.046928 0.408844 -0.023679 16 H -0.001494 -0.003952 -0.126783 0.488598 -0.005361 0.038183 17 H 0.410869 -0.036206 0.000685 -0.002535 0.001282 -0.000587 18 H 0.402681 -0.018864 -0.027548 0.006198 0.007858 0.001594 19 H 0.396386 -0.020707 -0.004389 -0.004276 0.005841 0.000163 7 8 9 10 11 12 1 C 0.029734 0.163890 0.003808 -0.000020 0.000112 0.000021 2 O 0.014406 -0.550182 0.023649 0.000107 0.000318 -0.000061 3 C -0.554999 -1.436808 -0.197935 -0.014644 0.065827 -0.010284 4 C -0.779503 -0.842731 -0.037977 0.001636 -0.136013 0.186863 5 C -0.046748 -1.173445 0.023288 -0.001376 0.212580 0.006348 6 C -0.879361 0.491039 -0.041232 0.021761 -0.294417 -0.111215 7 C 8.295829 -0.485612 -0.182369 0.411591 0.221470 -0.075574 8 C -0.485612 9.448071 0.474487 -0.053237 -0.065673 -0.001187 9 F -0.182369 0.474487 9.226468 -0.004527 -0.000386 -0.000012 10 H 0.411591 -0.053237 -0.004527 0.460591 -0.010861 0.000384 11 N 0.221470 -0.065673 -0.000386 -0.010861 5.998099 0.395705 12 O -0.075574 -0.001187 -0.000012 0.000384 0.395705 7.788419 13 O 0.047934 0.158369 0.000100 -0.000637 0.425462 -0.042102 14 H -0.029358 -0.012002 0.000209 -0.002615 -0.009723 -0.007833 15 H 0.020309 -0.017599 0.000065 -0.000183 -0.006583 0.004099 16 H -0.021907 -0.011188 -0.000083 0.000058 -0.000582 0.000052 17 H 0.001724 0.002543 0.000050 0.000000 0.000004 -0.000000 18 H -0.001184 0.006917 0.000124 -0.000002 0.000004 0.000002 19 H 0.000327 0.002028 0.000151 -0.000002 -0.000001 -0.000003 13 14 15 16 17 18 1 C -0.000223 0.000050 0.000457 -0.001494 0.410869 0.402681 2 O -0.000020 0.000390 -0.000100 -0.003952 -0.036206 -0.018864 3 C -0.009449 -0.009910 0.017285 -0.126783 0.000685 -0.027548 4 C -0.016525 -0.017316 -0.046928 0.488598 -0.002535 0.006198 5 C -0.089291 -0.022523 0.408844 -0.005361 0.001282 0.007858 6 C -0.108576 0.418217 -0.023679 0.038183 -0.000587 0.001594 7 C 0.047934 -0.029358 0.020309 -0.021907 0.001724 -0.001184 8 C 0.158369 -0.012002 -0.017599 -0.011188 0.002543 0.006917 9 F 0.000100 0.000209 0.000065 -0.000083 0.000050 0.000124 10 H -0.000637 -0.002615 -0.000183 0.000058 0.000000 -0.000002 11 N 0.425462 -0.009723 -0.006583 -0.000582 0.000004 0.000004 12 O -0.042102 -0.007833 0.004099 0.000052 -0.000000 0.000002 13 O 7.771480 -0.002630 -0.000252 0.000047 -0.000000 0.000001 14 H -0.002630 0.480208 -0.001150 -0.000347 -0.000000 0.000005 15 H -0.000252 -0.001150 0.460749 -0.004845 -0.000001 0.000017 16 H 0.000047 -0.000347 -0.004845 0.499470 0.000140 -0.000734 17 H -0.000000 -0.000000 -0.000001 0.000140 0.458121 -0.017177 18 H 0.000001 0.000005 0.000017 -0.000734 -0.017177 0.483087 19 H -0.000001 -0.000011 0.000024 -0.000507 -0.017451 -0.030868 19 1 C 0.396386 2 O -0.020707 3 C -0.004389 4 C -0.004276 5 C 0.005841 6 C 0.000163 7 C 0.000327 8 C 0.002028 9 F 0.000151 10 H -0.000002 11 N -0.000001 12 O -0.000003 13 O -0.000001 14 H -0.000011 15 H 0.000024 16 H -0.000507 17 H -0.017451 18 H -0.030868 19 H 0.488054 Mulliken charges: 1 1 C -0.162528 2 O -0.305063 3 C 0.531165 4 C 0.025494 5 C -0.291901 6 C 0.317062 7 C 0.013292 8 C -0.097679 9 F -0.287876 10 H 0.191977 11 N 0.204658 12 O -0.133623 13 O -0.133687 14 H 0.216340 15 H 0.189469 16 H 0.151238 17 H 0.198538 18 H 0.187886 19 H 0.185240 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.409136 2 O -0.305063 3 C 0.531165 4 C 0.176731 5 C -0.102432 6 C 0.533402 7 C 0.205269 8 C -0.097679 9 F -0.287876 11 N 0.204658 12 O -0.133623 13 O -0.133687 Electronic spatial extent (au): = 2254.3294 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6464 Y= -3.6459 Z= 2.0171 Tot= 7.0174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9133 YY= -56.5205 ZZ= -62.3375 XY= 11.5303 XZ= 7.5499 YZ= 1.3295 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3438 YY= -2.2634 ZZ= -8.0804 XY= 11.5303 XZ= 7.5499 YZ= 1.3295 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -117.5494 YYY= -2.0578 ZZZ= -1.9898 XYY= -9.8375 XXY= -26.3113 XXZ= 2.3255 XZZ= 1.1538 YZZ= 2.6536 YYZ= 1.5276 XYZ= -1.6326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1649.7311 YYYY= -536.4347 ZZZZ= -115.5720 XXXY= 109.2554 XXXZ= 72.8335 YYYX= 12.6354 YYYZ= 0.4758 ZZZX= 5.5103 ZZZY= 1.5138 XXYY= -400.9917 XXZZ= -328.2819 YYZZ= -116.9392 XXYZ= 13.0689 YYXZ= 7.7264 ZZXY= -3.6334 N-N= 7.031368112058D+02 E-N=-2.917104701911D+03 KE= 6.487198053438D+02 B after Tr= -0.207425 -0.139638 0.073460 Rot= 0.999155 -0.009895 -0.019402 -0.034857 Ang= -4.71 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 N,6,B10,7,A9,8,D8,0 O,11,B11,6,A10,7,D9,0 O,11,B12,6,A11,7,D10,0 H,6,B13,7,A12,8,D11,0 H,5,B14,4,A13,3,D12,0 H,4,B15,5,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.4643627 B2=1.28322985 B3=1.43191651 B4=1.34884302 B5=1.47799246 B6=1.47620961 B7=1.44720459 B8=1.32230504 B9=1.08269397 B10=1.58425086 B11=1.20816021 B12=1.20672452 B13=1.10356448 B14=1.08311454 B15=1.08086882 B16=1.08429676 B17=1.08839039 B18=1.0883952 A1=122.91416747 A2=125.16628358 A3=119.73601667 A4=121.84379791 A5=116.67742815 A6=119.66267195 A7=116.25173125 A8=120.59909577 A9=112.24744254 A10=115.1136594 A11=116.15454351 A12=108.47505949 A13=121.11545758 A14=120.53628225 A15=104.2257132 A16=109.22117194 A17=109.35200606 D1=0.61316759 D2=178.58403814 D3=3.71423457 D4=-7.26861612 D5=0.11432692 D6=178.7183225 D7=177.99628377 D8=136.15450504 D9=-169.56761612 D10=12.49579097 D11=-113.98889505 D12=-177.47781878 D13=-178.01170696 D14=178.81959073 D15=-62.74187498 D16=60.27763318 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H7F1N1O3(1+)\BESSELMA N\16-Dec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7 H7O3NF(+1) arenium B\\1,1\C,-0.060884839,-0.1877723593,-0.0072706626\O ,0.048218718,-0.005989223,1.4416632288\C,1.1735974928,0.0285348114,2.0 573007379\C,2.4579144293,-0.0895648725,1.4352337193\C,3.5751750229,-0. 0094503957,2.186690928\C,3.5178408183,0.1178689997,3.6580726822\C,2.18 25755314,0.3197293219,4.2543225035\C,1.0865808963,0.2353551844,3.48700 5105\F,-0.131178059,0.3612255085,3.9867154208\H,2.098024608,0.50689579 74,5.3173587659\N,4.5686678881,1.1904706269,4.1631855574\O,5.619089768 6,1.1997808494,3.5663788078\O,4.2331458955,1.8588500851,5.1102219717\H ,3.9554124781,-0.8016068821,4.083454525\H,4.5583201648,-0.0552353193,1 .7345112357\H,2.5245851508,-0.2143848905,0.3636683258\H,-1.1286789281, -0.1915502856,-0.1956877134\H,0.4172845554,0.6504613279,-0.5105717322\ H,0.3845830187,-1.1409905568,-0.2857263473\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-651.0043597\RMSD=3.902e-09\RMSF=1.003e-05\Dipole=-0.91162 96,-1.443668,-2.1695578\Quadrupole=-2.4409726,-7.4494455,9.8904182,-1. 7379258,8.4619933,0.8616646\PG=C01 [X(C7H7F1N1O3)]\\@ The archive entry for this job was punched. LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 3 hours 2 minutes 58.0 seconds. Elapsed time: 0 days 3 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Mon Dec 16 23:51:32 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.chk" ---------------------- C7H7O3NF(+1) arenium B ---------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.060884839,-0.1877723593,-0.0072706626 O,0,0.048218718,-0.005989223,1.4416632288 C,0,1.1735974928,0.0285348114,2.0573007379 C,0,2.4579144293,-0.0895648725,1.4352337193 C,0,3.5751750229,-0.0094503957,2.186690928 C,0,3.5178408183,0.1178689997,3.6580726822 C,0,2.1825755314,0.3197293219,4.2543225035 C,0,1.0865808963,0.2353551844,3.487005105 F,0,-0.131178059,0.3612255085,3.9867154208 H,0,2.098024608,0.5068957974,5.3173587659 N,0,4.5686678881,1.1904706269,4.1631855574 O,0,5.6190897686,1.1997808494,3.5663788078 O,0,4.2331458955,1.8588500851,5.1102219717 H,0,3.9554124781,-0.8016068821,4.083454525 H,0,4.5583201648,-0.0552353193,1.7345112357 H,0,2.5245851508,-0.2143848905,0.3636683258 H,0,-1.1286789281,-0.1915502856,-0.1956877134 H,0,0.4172845554,0.6504613279,-0.5105717322 H,0,0.3845830187,-1.1409905568,-0.2857263473 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4644 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0843 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0884 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2832 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4319 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4472 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3488 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0809 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.478 calculate D2E/DX2 analytically ! ! R11 R(5,15) 1.0831 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4762 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.5843 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.1036 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3406 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3223 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.2082 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.2067 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 104.2257 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 109.2212 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 109.352 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 110.7921 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 110.8272 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 112.1098 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.9142 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 125.1663 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.155 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.6627 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.736 calculate D2E/DX2 analytically ! ! A12 A(3,4,16) 119.7053 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 120.5363 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.8438 calculate D2E/DX2 analytically ! ! A15 A(4,5,15) 121.1155 calculate D2E/DX2 analytically ! ! A16 A(6,5,15) 117.0306 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 116.6774 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 110.4873 calculate D2E/DX2 analytically ! ! A19 A(5,6,14) 107.2525 calculate D2E/DX2 analytically ! ! A20 A(7,6,11) 112.2474 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 108.4751 calculate D2E/DX2 analytically ! ! A22 A(11,6,14) 100.265 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 119.9808 calculate D2E/DX2 analytically ! ! A24 A(6,7,10) 119.3964 calculate D2E/DX2 analytically ! ! A25 A(8,7,10) 120.5991 calculate D2E/DX2 analytically ! ! A26 A(3,8,7) 121.6885 calculate D2E/DX2 analytically ! ! A27 A(3,8,9) 116.2517 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 122.0477 calculate D2E/DX2 analytically ! ! A29 A(6,11,12) 115.1137 calculate D2E/DX2 analytically ! ! A30 A(6,11,13) 116.1545 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 128.6931 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 178.8196 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -62.7419 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 60.2776 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.6132 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 179.1441 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 178.584 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,16) 0.2955 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.1143 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,16) -178.1742 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -178.6604 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.1004 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.0425 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 178.7183 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 3.7142 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,15) -177.4778 calculate D2E/DX2 analytically ! ! D16 D(16,4,5,6) -178.0117 calculate D2E/DX2 analytically ! ! D17 D(16,4,5,15) 0.7962 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -7.2686 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) -137.0645 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,14) 114.5608 calculate D2E/DX2 analytically ! ! D21 D(15,5,6,7) 173.8771 calculate D2E/DX2 analytically ! ! D22 D(15,5,6,11) 44.0812 calculate D2E/DX2 analytically ! ! D23 D(15,5,6,14) -64.2935 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,8) 7.1977 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,10) -174.5641 calculate D2E/DX2 analytically ! ! D26 D(11,6,7,8) 136.1545 calculate D2E/DX2 analytically ! ! D27 D(11,6,7,10) -45.6074 calculate D2E/DX2 analytically ! ! D28 D(14,6,7,8) -113.9889 calculate D2E/DX2 analytically ! ! D29 D(14,6,7,10) 64.2492 calculate D2E/DX2 analytically ! ! D30 D(5,6,11,12) -37.449 calculate D2E/DX2 analytically ! ! D31 D(5,6,11,13) 144.6144 calculate D2E/DX2 analytically ! ! D32 D(7,6,11,12) -169.5676 calculate D2E/DX2 analytically ! ! D33 D(7,6,11,13) 12.4958 calculate D2E/DX2 analytically ! ! D34 D(14,6,11,12) 75.4696 calculate D2E/DX2 analytically ! ! D35 D(14,6,11,13) -102.467 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,3) -3.7871 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,9) 177.5242 calculate D2E/DX2 analytically ! ! D38 D(10,7,8,3) 177.9963 calculate D2E/DX2 analytically ! ! D39 D(10,7,8,9) -0.6925 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 -0.060885 -0.187772 -0.007271 2 8 0 0.048219 -0.005989 1.441663 3 6 0 1.173597 0.028535 2.057301 4 6 0 2.457914 -0.089565 1.435234 5 6 0 3.575175 -0.009450 2.186691 6 6 0 3.517841 0.117869 3.658073 7 6 0 2.182576 0.319729 4.254323 8 6 0 1.086581 0.235355 3.487005 9 9 0 -0.131178 0.361226 3.986715 10 1 0 2.098025 0.506896 5.317359 11 7 0 4.568668 1.190471 4.163186 12 8 0 5.619090 1.199781 3.566379 13 8 0 4.233146 1.858850 5.110222 14 1 0 3.955412 -0.801607 4.083455 15 1 0 4.558320 -0.055235 1.734511 16 1 0 2.524585 -0.214385 0.363668 17 1 0 -1.128679 -0.191550 -0.195688 18 1 0 0.417285 0.650461 -0.510572 19 1 0 0.384583 -1.140991 -0.285726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464363 0.000000 3 C 2.415200 1.283230 0.000000 4 C 2.904275 2.411153 1.431917 0.000000 5 C 4.250435 3.604788 2.405361 1.348843 0.000000 6 C 5.131806 4.118991 2.840058 2.471333 1.477992 7 C 4.842711 3.545790 2.435105 2.861922 2.514516 8 C 3.702118 2.306484 1.447205 2.489155 2.818483 9 F 4.032154 2.577658 2.352820 3.662877 4.136973 10 H 5.787498 4.414269 3.422188 3.944132 3.499953 11 N 6.381616 5.410421 4.160691 3.679061 2.516619 12 O 6.852619 6.083001 4.838547 4.024577 2.746519 13 O 6.986852 5.869375 4.693742 4.522533 3.531360 14 H 5.765542 4.783119 3.540188 3.124512 2.090408 15 H 4.938464 4.519867 3.401111 2.121898 1.083115 16 H 2.612079 2.708854 2.180039 1.080869 2.114036 17 H 1.084297 2.024954 3.228757 3.941314 5.275901 18 H 1.088390 2.092453 2.748230 2.915127 4.205114 19 H 1.088395 2.094097 2.734979 2.892387 4.192029 6 7 8 9 10 6 C 0.000000 7 C 1.476210 0.000000 8 C 2.440101 1.340559 0.000000 9 F 3.671862 2.329547 1.322305 0.000000 10 H 2.218209 1.082694 2.108779 2.600226 0.000000 11 N 1.584251 2.541640 3.673472 4.775703 2.811311 12 O 2.365204 3.613501 4.634658 5.826271 3.992984 13 O 2.377270 2.703016 3.895053 4.748944 2.535632 14 H 1.103564 2.104648 3.108253 4.249913 2.585457 15 H 2.193776 3.483419 3.899827 5.218933 4.382447 16 H 3.456884 3.942009 3.467759 4.528893 5.024067 17 H 6.044614 5.570315 4.318779 4.335097 6.425973 18 H 5.222519 5.092136 4.074419 4.539830 6.067147 19 H 5.191877 5.096913 4.076841 4.558116 6.086540 11 12 13 14 15 11 N 0.000000 12 O 1.208160 0.000000 13 O 1.206725 2.176847 0.000000 14 H 2.085860 2.653440 2.865208 0.000000 15 H 2.729533 2.460902 3.894212 2.537342 0.000000 16 H 4.537425 4.672599 5.454104 4.028512 2.457767 17 H 7.305444 7.849925 7.817032 6.673171 6.007180 18 H 6.274520 6.631897 6.900313 5.977619 4.763043 19 H 6.537208 6.907821 7.275077 5.652941 4.762384 16 17 18 19 16 H 0.000000 17 H 3.695908 0.000000 18 H 2.439871 1.788334 0.000000 19 H 2.420727 1.788716 1.805803 0.000000 Stoichiometry C7H7FNO3(1+) Framework group C1[X(C7H7FNO3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.629337 -1.111810 -0.359263 2 8 0 -2.729997 0.031696 -0.192108 3 6 0 -1.475920 -0.096716 0.047645 4 6 0 -0.783482 -1.343911 0.171822 5 6 0 0.546331 -1.351258 0.397482 6 6 0 1.309358 -0.102209 0.602731 7 6 0 0.580428 1.163000 0.385699 8 6 0 -0.741389 1.144873 0.163057 9 9 0 -1.442667 2.255589 0.011366 10 1 0 1.117870 2.101489 0.436897 11 7 0 2.677348 -0.150715 -0.194829 12 8 0 3.220765 -1.229563 -0.215671 13 8 0 3.056400 0.894097 -0.664800 14 1 0 1.685885 -0.115381 1.639991 15 1 0 1.099179 -2.280882 0.454881 16 1 0 -1.326036 -2.271579 0.056310 17 1 0 -4.602618 -0.663396 -0.524640 18 1 0 -3.317346 -1.689109 -1.227584 19 1 0 -3.627652 -1.708094 0.551257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8792878 0.5752912 0.4599805 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.1368112058 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= 1.40D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198775/Gau-1499917.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) = -651.004359661 A.U. after 1 cycles NFock= 1 Conv=0.25D-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 0.18627856D+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= 2.55D+02 9.08D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.36D-14 1.67D-09 XBig12= 1.02D+02 4.57D+00. 57 vectors produced by pass 2 Test12= 2.36D-14 1.67D-09 XBig12= 1.28D+00 1.73D-01. 57 vectors produced by pass 3 Test12= 2.36D-14 1.67D-09 XBig12= 6.71D-03 8.77D-03. 57 vectors produced by pass 4 Test12= 2.36D-14 1.67D-09 XBig12= 2.67D-05 5.08D-04. 52 vectors produced by pass 5 Test12= 2.36D-14 1.67D-09 XBig12= 5.49D-08 2.70D-05. 22 vectors produced by pass 6 Test12= 2.36D-14 1.67D-09 XBig12= 7.22D-11 8.28D-07. 3 vectors produced by pass 7 Test12= 2.36D-14 1.67D-09 XBig12= 9.72D-14 4.61D-08. 1 vectors produced by pass 8 Test12= 2.36D-14 1.67D-09 XBig12= 1.54D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 363 with 60 vectors. Isotropic polarizability for W= 0.000000 106.12 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 -- -24.87984 -19.40606 -19.33634 -19.33485 -14.72774 Alpha occ. eigenvalues -- -10.50335 -10.47195 -10.44132 -10.41968 -10.41480 Alpha occ. eigenvalues -- -10.40390 -10.40114 -1.42748 -1.41441 -1.32433 Alpha occ. eigenvalues -- -1.24847 -1.08916 -1.00040 -0.98498 -0.93913 Alpha occ. eigenvalues -- -0.86027 -0.83794 -0.80226 -0.76215 -0.74148 Alpha occ. eigenvalues -- -0.73353 -0.72845 -0.71066 -0.69633 -0.68421 Alpha occ. eigenvalues -- -0.67139 -0.65829 -0.65597 -0.64153 -0.61862 Alpha occ. eigenvalues -- -0.59629 -0.58364 -0.57498 -0.54674 -0.51603 Alpha occ. eigenvalues -- -0.49318 -0.48374 -0.47253 -0.46461 Alpha virt. eigenvalues -- -0.31495 -0.23612 -0.21520 -0.14898 -0.14489 Alpha virt. eigenvalues -- -0.13311 -0.12414 -0.10532 -0.09861 -0.08956 Alpha virt. eigenvalues -- -0.08680 -0.07770 -0.07514 -0.06099 -0.05879 Alpha virt. eigenvalues -- -0.05416 -0.04547 -0.03318 -0.02934 -0.02467 Alpha virt. eigenvalues -- -0.01962 -0.01499 -0.00418 0.00263 0.00547 Alpha virt. eigenvalues -- 0.00926 0.01619 0.01943 0.02812 0.03108 Alpha virt. eigenvalues -- 0.04352 0.04853 0.05145 0.05778 0.06017 Alpha virt. eigenvalues -- 0.06418 0.06797 0.07237 0.07771 0.08367 Alpha virt. eigenvalues -- 0.08577 0.09359 0.10041 0.10863 0.11889 Alpha virt. eigenvalues -- 0.12114 0.13055 0.13393 0.14226 0.14797 Alpha virt. eigenvalues -- 0.15442 0.16745 0.17072 0.17599 0.17771 Alpha virt. eigenvalues -- 0.18551 0.18741 0.20227 0.21461 0.21887 Alpha virt. eigenvalues -- 0.23282 0.23797 0.24022 0.24940 0.25873 Alpha virt. eigenvalues -- 0.27129 0.27618 0.28491 0.29277 0.30291 Alpha virt. eigenvalues -- 0.31193 0.31881 0.34295 0.34889 0.35138 Alpha virt. eigenvalues -- 0.35698 0.36085 0.36931 0.38264 0.38745 Alpha virt. eigenvalues -- 0.39533 0.40528 0.41986 0.42395 0.43187 Alpha virt. eigenvalues -- 0.44119 0.44566 0.46537 0.47418 0.49080 Alpha virt. eigenvalues -- 0.49704 0.49927 0.50975 0.51559 0.52564 Alpha virt. eigenvalues -- 0.53068 0.54950 0.57246 0.58781 0.59325 Alpha virt. eigenvalues -- 0.59444 0.61630 0.62644 0.65220 0.66082 Alpha virt. eigenvalues -- 0.67027 0.67757 0.67867 0.70222 0.72544 Alpha virt. eigenvalues -- 0.74959 0.76819 0.77574 0.78482 0.80367 Alpha virt. eigenvalues -- 0.81834 0.84569 0.86814 0.87271 0.87506 Alpha virt. eigenvalues -- 0.89547 0.90739 0.92706 0.93372 0.95162 Alpha virt. eigenvalues -- 0.95701 0.96682 0.97919 0.98464 0.99472 Alpha virt. eigenvalues -- 1.00807 1.03465 1.04239 1.04970 1.05871 Alpha virt. eigenvalues -- 1.07891 1.10903 1.11542 1.12112 1.13140 Alpha virt. eigenvalues -- 1.14329 1.15428 1.17158 1.18872 1.19128 Alpha virt. eigenvalues -- 1.22177 1.22929 1.25012 1.25823 1.26866 Alpha virt. eigenvalues -- 1.27057 1.29962 1.31966 1.34361 1.36971 Alpha virt. eigenvalues -- 1.38649 1.41207 1.44523 1.44775 1.46621 Alpha virt. eigenvalues -- 1.47600 1.49247 1.51512 1.52864 1.53367 Alpha virt. eigenvalues -- 1.54769 1.57408 1.58885 1.61563 1.65141 Alpha virt. eigenvalues -- 1.66809 1.67791 1.70465 1.72736 1.75178 Alpha virt. eigenvalues -- 1.75677 1.78890 1.85192 1.86696 1.91942 Alpha virt. eigenvalues -- 1.92698 1.95971 1.97432 1.99146 2.00080 Alpha virt. eigenvalues -- 2.02890 2.07867 2.08589 2.11942 2.13015 Alpha virt. eigenvalues -- 2.14480 2.16752 2.19764 2.20871 2.22067 Alpha virt. eigenvalues -- 2.28716 2.32594 2.34092 2.37912 2.38881 Alpha virt. eigenvalues -- 2.42604 2.43200 2.44795 2.46069 2.47520 Alpha virt. eigenvalues -- 2.52633 2.55437 2.58272 2.59668 2.62457 Alpha virt. eigenvalues -- 2.65955 2.68758 2.71842 2.73530 2.74911 Alpha virt. eigenvalues -- 2.75268 2.79408 2.82272 2.85371 2.88482 Alpha virt. eigenvalues -- 2.93170 2.95334 2.95823 2.96769 2.99404 Alpha virt. eigenvalues -- 3.04738 3.06772 3.08063 3.09424 3.10218 Alpha virt. eigenvalues -- 3.14283 3.14928 3.17249 3.20294 3.25641 Alpha virt. eigenvalues -- 3.26987 3.27843 3.28890 3.29914 3.30688 Alpha virt. eigenvalues -- 3.35823 3.36417 3.38315 3.41117 3.41971 Alpha virt. eigenvalues -- 3.43044 3.45321 3.47477 3.52024 3.52454 Alpha virt. eigenvalues -- 3.54849 3.56199 3.57809 3.60080 3.62222 Alpha virt. eigenvalues -- 3.65651 3.70215 3.73577 3.75583 3.80743 Alpha virt. eigenvalues -- 3.83026 3.90033 3.95090 3.99501 4.07364 Alpha virt. eigenvalues -- 4.10567 4.21593 4.23820 4.29729 4.39541 Alpha virt. eigenvalues -- 4.44372 4.60531 4.66102 4.67746 4.78786 Alpha virt. eigenvalues -- 4.81345 4.83504 4.87437 4.89385 4.90630 Alpha virt. eigenvalues -- 4.95613 5.12931 5.22903 5.25870 5.76864 Alpha virt. eigenvalues -- 5.79863 6.17238 6.17664 6.33124 6.56521 Alpha virt. eigenvalues -- 6.61507 6.63594 6.64825 6.65327 6.74466 Alpha virt. eigenvalues -- 6.77664 6.80912 6.81766 6.84278 6.86544 Alpha virt. eigenvalues -- 7.00389 7.09809 7.10883 7.20523 7.32347 Alpha virt. eigenvalues -- 8.90991 8.97983 9.10415 9.38142 9.57385 Alpha virt. eigenvalues -- 23.52139 23.71884 23.74368 23.79903 23.82608 Alpha virt. eigenvalues -- 23.88426 24.10148 35.36987 49.77104 49.82716 Alpha virt. eigenvalues -- 49.84974 66.68401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921782 0.173484 -0.088386 -0.152069 -0.091277 -0.007277 2 O 0.173484 8.176397 0.360828 0.192311 -0.001850 -0.004884 3 C -0.088386 0.360828 8.605092 -0.146644 0.842553 -1.795655 4 C -0.152069 0.192311 -0.146644 8.544220 -1.806997 0.544194 5 C -0.091277 -0.001850 0.842553 -1.806997 9.486749 -1.464573 6 C -0.007277 -0.004884 -1.795655 0.544194 -1.464573 8.899243 7 C 0.029734 0.014406 -0.554999 -0.779503 -0.046748 -0.879361 8 C 0.163890 -0.550182 -1.436809 -0.842731 -1.173445 0.491039 9 F 0.003808 0.023649 -0.197935 -0.037977 0.023288 -0.041232 10 H -0.000020 0.000107 -0.014644 0.001636 -0.001376 0.021761 11 N 0.000112 0.000318 0.065827 -0.136013 0.212580 -0.294417 12 O 0.000021 -0.000061 -0.010284 0.186863 0.006348 -0.111215 13 O -0.000223 -0.000020 -0.009449 -0.016525 -0.089291 -0.108576 14 H 0.000050 0.000390 -0.009910 -0.017316 -0.022523 0.418217 15 H 0.000457 -0.000100 0.017285 -0.046928 0.408844 -0.023679 16 H -0.001494 -0.003952 -0.126783 0.488598 -0.005361 0.038183 17 H 0.410869 -0.036206 0.000685 -0.002535 0.001282 -0.000587 18 H 0.402681 -0.018864 -0.027548 0.006198 0.007858 0.001594 19 H 0.396386 -0.020707 -0.004389 -0.004276 0.005841 0.000163 7 8 9 10 11 12 1 C 0.029734 0.163890 0.003808 -0.000020 0.000112 0.000021 2 O 0.014406 -0.550182 0.023649 0.000107 0.000318 -0.000061 3 C -0.554999 -1.436809 -0.197935 -0.014644 0.065827 -0.010284 4 C -0.779503 -0.842731 -0.037977 0.001636 -0.136013 0.186863 5 C -0.046748 -1.173445 0.023288 -0.001376 0.212580 0.006348 6 C -0.879361 0.491039 -0.041232 0.021761 -0.294417 -0.111215 7 C 8.295829 -0.485612 -0.182369 0.411591 0.221470 -0.075574 8 C -0.485612 9.448071 0.474487 -0.053237 -0.065673 -0.001187 9 F -0.182369 0.474487 9.226468 -0.004527 -0.000386 -0.000012 10 H 0.411591 -0.053237 -0.004527 0.460591 -0.010861 0.000384 11 N 0.221470 -0.065673 -0.000386 -0.010861 5.998099 0.395705 12 O -0.075574 -0.001187 -0.000012 0.000384 0.395705 7.788419 13 O 0.047934 0.158369 0.000100 -0.000637 0.425462 -0.042102 14 H -0.029358 -0.012002 0.000209 -0.002615 -0.009723 -0.007833 15 H 0.020309 -0.017599 0.000065 -0.000183 -0.006583 0.004099 16 H -0.021907 -0.011188 -0.000083 0.000058 -0.000582 0.000052 17 H 0.001724 0.002543 0.000050 0.000000 0.000004 -0.000000 18 H -0.001184 0.006917 0.000124 -0.000002 0.000004 0.000002 19 H 0.000327 0.002028 0.000151 -0.000002 -0.000001 -0.000003 13 14 15 16 17 18 1 C -0.000223 0.000050 0.000457 -0.001494 0.410869 0.402681 2 O -0.000020 0.000390 -0.000100 -0.003952 -0.036206 -0.018864 3 C -0.009449 -0.009910 0.017285 -0.126783 0.000685 -0.027548 4 C -0.016525 -0.017316 -0.046928 0.488598 -0.002535 0.006198 5 C -0.089291 -0.022523 0.408844 -0.005361 0.001282 0.007858 6 C -0.108576 0.418217 -0.023679 0.038183 -0.000587 0.001594 7 C 0.047934 -0.029358 0.020309 -0.021907 0.001724 -0.001184 8 C 0.158369 -0.012002 -0.017599 -0.011188 0.002543 0.006917 9 F 0.000100 0.000209 0.000065 -0.000083 0.000050 0.000124 10 H -0.000637 -0.002615 -0.000183 0.000058 0.000000 -0.000002 11 N 0.425462 -0.009723 -0.006583 -0.000582 0.000004 0.000004 12 O -0.042102 -0.007833 0.004099 0.000052 -0.000000 0.000002 13 O 7.771480 -0.002630 -0.000252 0.000047 -0.000000 0.000001 14 H -0.002630 0.480208 -0.001150 -0.000347 -0.000000 0.000005 15 H -0.000252 -0.001150 0.460749 -0.004845 -0.000001 0.000017 16 H 0.000047 -0.000347 -0.004845 0.499470 0.000140 -0.000734 17 H -0.000000 -0.000000 -0.000001 0.000140 0.458121 -0.017177 18 H 0.000001 0.000005 0.000017 -0.000734 -0.017177 0.483087 19 H -0.000001 -0.000011 0.000024 -0.000507 -0.017451 -0.030868 19 1 C 0.396386 2 O -0.020707 3 C -0.004389 4 C -0.004276 5 C 0.005841 6 C 0.000163 7 C 0.000327 8 C 0.002028 9 F 0.000151 10 H -0.000002 11 N -0.000001 12 O -0.000003 13 O -0.000001 14 H -0.000011 15 H 0.000024 16 H -0.000507 17 H -0.017451 18 H -0.030868 19 H 0.488054 Mulliken charges: 1 1 C -0.162528 2 O -0.305063 3 C 0.531165 4 C 0.025494 5 C -0.291902 6 C 0.317062 7 C 0.013291 8 C -0.097679 9 F -0.287876 10 H 0.191977 11 N 0.204658 12 O -0.133623 13 O -0.133687 14 H 0.216340 15 H 0.189469 16 H 0.151238 17 H 0.198538 18 H 0.187886 19 H 0.185240 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.409136 2 O -0.305063 3 C 0.531165 4 C 0.176731 5 C -0.102432 6 C 0.533402 7 C 0.205268 8 C -0.097679 9 F -0.287876 11 N 0.204658 12 O -0.133623 13 O -0.133687 APT charges: 1 1 C 0.504855 2 O -0.913343 3 C 1.108456 4 C -0.370397 5 C 0.246492 6 C -0.227060 7 C 0.054787 8 C 0.248368 9 F -0.434799 10 H 0.148253 11 N 1.411140 12 O -0.645815 13 O -0.629292 14 H 0.144550 15 H 0.127293 16 H 0.101227 17 H 0.076254 18 H 0.025153 19 H 0.023878 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.630140 2 O -0.913343 3 C 1.108456 4 C -0.269170 5 C 0.373784 6 C -0.082510 7 C 0.203040 8 C 0.248368 9 F -0.434799 11 N 1.411140 12 O -0.645815 13 O -0.629292 Electronic spatial extent (au): = 2254.3294 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6464 Y= -3.6459 Z= 2.0171 Tot= 7.0174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9133 YY= -56.5205 ZZ= -62.3375 XY= 11.5303 XZ= 7.5499 YZ= 1.3295 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3438 YY= -2.2634 ZZ= -8.0804 XY= 11.5303 XZ= 7.5499 YZ= 1.3295 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -117.5494 YYY= -2.0578 ZZZ= -1.9898 XYY= -9.8375 XXY= -26.3113 XXZ= 2.3255 XZZ= 1.1538 YZZ= 2.6536 YYZ= 1.5276 XYZ= -1.6326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1649.7311 YYYY= -536.4347 ZZZZ= -115.5720 XXXY= 109.2554 XXXZ= 72.8335 YYYX= 12.6354 YYYZ= 0.4758 ZZZX= 5.5103 ZZZY= 1.5138 XXYY= -400.9917 XXZZ= -328.2819 YYZZ= -116.9392 XXYZ= 13.0689 YYXZ= 7.7264 ZZXY= -3.6334 N-N= 7.031368112058D+02 E-N=-2.917104702129D+03 KE= 6.487198056585D+02 Exact polarizability: 158.254 4.838 99.025 4.072 -1.821 61.096 Approx polarizability: 251.432 -1.008 176.685 11.643 -8.716 99.062 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0004 0.0008 0.0012 1.1261 2.2931 4.6708 Low frequencies --- 29.4446 58.4490 123.6512 Diagonal vibrational polarizability: 50.4666950 14.2533911 26.2520745 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 -- 29.4437 58.4485 123.6511 Red. masses -- 12.2683 5.0610 5.4037 Frc consts -- 0.0063 0.0102 0.0487 IR Inten -- 0.1676 3.0484 5.0251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.18 -0.10 0.03 0.23 0.05 -0.07 -0.17 2 8 -0.03 -0.03 0.05 -0.06 0.02 0.11 -0.05 -0.02 0.08 3 6 -0.02 -0.01 0.01 -0.03 -0.00 -0.06 -0.05 0.02 0.08 4 6 -0.02 -0.01 0.06 -0.02 -0.01 -0.22 -0.02 0.04 0.09 5 6 -0.01 0.00 0.01 -0.01 -0.02 -0.26 0.00 0.07 -0.02 6 6 -0.01 0.01 -0.06 -0.03 -0.04 -0.12 0.00 0.09 -0.18 7 6 -0.01 0.00 -0.14 -0.01 -0.02 -0.10 -0.02 0.07 -0.25 8 6 -0.02 -0.01 -0.11 -0.02 -0.01 -0.07 -0.07 0.04 0.03 9 9 -0.01 -0.02 -0.19 -0.02 -0.00 -0.01 -0.14 0.02 0.20 10 1 0.00 0.00 -0.22 -0.01 -0.03 -0.06 -0.01 0.08 -0.42 11 7 0.04 0.03 0.03 0.07 0.01 0.08 0.07 -0.04 -0.02 12 8 -0.20 -0.09 -0.41 0.14 0.04 0.23 -0.01 -0.09 0.10 13 8 0.33 0.15 0.55 0.07 0.00 0.06 0.23 -0.09 -0.02 14 1 -0.05 0.08 -0.04 -0.17 -0.10 -0.07 -0.07 0.21 -0.14 15 1 -0.01 0.01 0.04 0.00 -0.02 -0.36 0.02 0.08 0.02 16 1 -0.02 -0.01 0.13 -0.01 -0.00 -0.30 -0.01 0.03 0.20 17 1 -0.05 -0.05 0.20 -0.14 0.04 0.48 0.07 -0.12 -0.43 18 1 -0.09 -0.10 0.21 -0.30 0.09 0.12 0.31 -0.05 -0.08 19 1 0.01 0.02 0.22 0.10 -0.03 0.19 -0.17 -0.07 -0.17 4 5 6 A A A Frequencies -- 148.9716 166.9614 195.7932 Red. masses -- 1.1025 4.5813 4.1285 Frc consts -- 0.0144 0.0752 0.0932 IR Inten -- 0.7312 3.1457 1.9523 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.10 0.14 -0.20 0.19 -0.18 -0.05 2 8 -0.00 -0.01 0.02 -0.04 0.03 0.22 -0.06 -0.02 0.24 3 6 0.00 0.01 0.01 -0.04 -0.04 0.16 -0.01 0.07 0.05 4 6 0.01 0.01 -0.00 -0.05 -0.06 0.14 0.00 0.06 -0.14 5 6 0.00 0.02 0.02 -0.01 -0.08 -0.01 -0.01 0.02 -0.11 6 6 0.00 0.02 0.02 0.01 -0.08 -0.05 -0.03 -0.00 0.05 7 6 -0.00 0.02 -0.00 0.02 -0.08 -0.06 -0.00 0.02 0.08 8 6 -0.00 0.01 0.00 0.01 -0.06 0.02 0.00 0.06 0.02 9 9 -0.01 0.01 -0.01 0.05 -0.06 -0.14 0.08 0.10 -0.13 10 1 -0.00 0.02 -0.02 0.05 -0.09 -0.21 0.02 0.00 0.09 11 7 -0.01 -0.01 0.00 0.03 0.04 -0.01 -0.05 -0.02 0.03 12 8 -0.03 -0.02 -0.00 0.14 0.10 -0.01 -0.09 -0.04 0.01 13 8 0.01 -0.02 -0.01 -0.05 0.09 0.03 -0.04 -0.04 -0.00 14 1 0.01 0.04 0.01 -0.01 -0.09 -0.04 -0.04 -0.09 0.05 15 1 0.01 0.02 0.03 -0.02 -0.08 -0.04 -0.02 0.02 -0.20 16 1 0.02 0.01 -0.03 -0.08 -0.05 0.23 0.00 0.07 -0.24 17 1 -0.08 -0.04 0.51 -0.04 0.26 -0.22 0.16 -0.35 -0.36 18 1 -0.25 0.35 -0.38 -0.00 0.37 -0.32 0.56 -0.12 0.05 19 1 0.42 -0.38 -0.27 -0.27 -0.12 -0.38 0.01 -0.17 -0.05 7 8 9 A A A Frequencies -- 231.2212 294.3074 316.0443 Red. masses -- 5.1764 6.1061 5.1986 Frc consts -- 0.1631 0.3116 0.3059 IR Inten -- 3.2915 0.9851 1.4687 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.19 0.04 -0.11 -0.07 -0.01 -0.23 -0.09 -0.05 2 8 -0.06 -0.00 -0.15 -0.10 -0.03 -0.11 -0.15 -0.12 0.09 3 6 -0.08 0.08 0.01 -0.12 0.02 0.09 -0.08 -0.02 -0.13 4 6 -0.15 0.04 0.18 -0.08 0.06 0.14 0.05 0.03 -0.18 5 6 -0.12 -0.08 -0.01 -0.02 0.07 -0.12 -0.00 0.04 0.24 6 6 -0.04 -0.12 -0.11 0.02 0.01 0.02 0.03 0.04 0.13 7 6 0.01 -0.10 -0.11 -0.09 0.01 0.34 -0.03 -0.05 -0.04 8 6 -0.00 0.03 -0.01 -0.08 0.01 0.13 -0.03 -0.02 -0.08 9 9 0.18 0.16 0.08 -0.02 0.02 -0.13 0.15 0.13 0.07 10 1 0.09 -0.14 -0.17 -0.16 0.04 0.51 -0.10 -0.00 -0.04 11 7 -0.00 -0.01 -0.01 0.16 0.01 -0.09 0.09 -0.00 -0.02 12 8 0.13 0.07 -0.00 0.10 -0.02 -0.01 0.10 0.01 -0.06 13 8 -0.08 0.06 0.06 0.26 -0.04 -0.11 0.05 -0.00 -0.03 14 1 -0.09 -0.11 -0.09 0.18 -0.21 -0.04 0.15 0.21 0.08 15 1 -0.19 -0.13 -0.01 -0.02 0.05 -0.38 -0.08 0.01 0.54 16 1 -0.23 0.08 0.32 -0.05 0.04 0.13 0.11 0.00 -0.24 17 1 -0.01 -0.38 0.20 -0.12 -0.09 0.04 -0.17 0.01 -0.11 18 1 0.07 -0.14 -0.01 -0.15 -0.09 -0.02 -0.19 -0.07 -0.04 19 1 0.38 -0.17 0.05 -0.03 -0.05 0.01 -0.34 -0.12 -0.06 10 11 12 A A A Frequencies -- 350.5719 433.1028 455.6642 Red. masses -- 6.5546 5.6956 3.9699 Frc consts -- 0.4746 0.6295 0.4856 IR Inten -- 14.5212 1.2699 3.7285 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.03 0.04 0.11 0.03 0.01 0.07 0.01 0.03 2 8 -0.04 0.18 0.06 -0.04 0.10 0.10 -0.04 0.10 -0.10 3 6 -0.01 0.09 -0.09 -0.00 -0.05 -0.18 -0.09 -0.02 0.13 4 6 -0.10 0.06 -0.11 -0.12 -0.09 0.02 -0.03 -0.02 -0.16 5 6 -0.14 -0.03 0.18 -0.11 -0.05 0.06 -0.06 0.02 0.08 6 6 -0.04 -0.08 0.08 -0.05 -0.01 -0.07 -0.00 0.02 0.06 7 6 -0.02 -0.01 0.04 -0.01 -0.06 0.10 0.01 -0.06 -0.10 8 6 -0.02 0.04 -0.06 0.07 -0.12 -0.21 -0.04 -0.10 0.29 9 9 -0.25 -0.09 -0.02 0.10 -0.11 0.08 0.09 -0.10 -0.05 10 1 0.03 -0.04 0.12 -0.11 -0.02 0.46 0.05 -0.05 -0.66 11 7 0.13 -0.11 -0.05 -0.03 0.15 -0.09 0.01 0.07 -0.01 12 8 0.29 -0.01 -0.12 -0.18 0.09 0.11 -0.06 0.04 0.02 13 8 -0.01 -0.03 0.03 0.20 0.08 -0.09 0.08 0.03 -0.05 14 1 0.09 -0.01 0.03 0.05 -0.09 -0.10 0.05 0.10 0.04 15 1 -0.26 -0.09 0.41 -0.16 -0.05 0.35 -0.08 0.01 0.11 16 1 -0.13 0.09 -0.12 -0.15 -0.10 0.32 0.06 -0.04 -0.43 17 1 0.11 -0.20 -0.01 0.05 -0.13 -0.02 -0.00 -0.13 0.04 18 1 0.36 0.08 0.06 0.25 0.11 0.00 0.08 -0.05 0.08 19 1 0.30 0.04 0.04 0.15 -0.02 -0.02 0.20 0.11 0.09 13 14 15 A A A Frequencies -- 490.7705 565.5122 585.2593 Red. masses -- 7.3118 5.9957 4.5502 Frc consts -- 1.0376 1.1297 0.9183 IR Inten -- 0.2216 5.0510 6.0035 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.02 0.09 0.08 0.01 -0.13 -0.11 -0.02 2 8 0.16 -0.10 0.02 -0.07 0.12 -0.02 -0.01 -0.06 -0.00 3 6 0.14 0.00 0.02 -0.08 -0.00 0.03 0.03 0.17 -0.01 4 6 0.09 -0.11 -0.09 0.11 -0.00 0.10 -0.02 0.20 -0.01 5 6 0.03 -0.31 0.12 0.17 -0.11 -0.08 -0.03 -0.11 -0.01 6 6 -0.13 -0.15 -0.09 0.04 -0.07 0.23 0.13 -0.15 0.07 7 6 -0.15 -0.10 0.04 -0.16 -0.22 -0.10 0.20 -0.08 -0.02 8 6 -0.16 0.17 0.14 -0.14 -0.05 -0.19 0.15 0.10 0.01 9 9 -0.10 0.25 -0.07 -0.04 0.09 0.04 -0.12 -0.07 -0.01 10 1 0.09 -0.23 -0.10 -0.19 -0.19 -0.11 0.44 -0.20 -0.21 11 7 -0.04 0.05 -0.13 0.12 0.09 0.21 0.02 0.10 0.08 12 8 -0.04 0.05 0.07 -0.07 0.00 -0.09 -0.11 0.04 0.01 13 8 0.15 0.03 -0.03 0.03 -0.02 -0.12 0.05 0.04 -0.08 14 1 0.04 -0.04 -0.16 -0.20 0.06 0.32 0.01 -0.24 0.11 15 1 -0.02 -0.32 0.45 0.18 -0.13 -0.43 -0.28 -0.25 0.09 16 1 -0.12 0.01 -0.07 0.17 -0.02 -0.03 -0.20 0.29 0.06 17 1 0.11 0.24 0.04 0.01 -0.10 -0.01 -0.07 0.01 -0.01 18 1 -0.09 0.02 0.01 0.18 0.10 0.03 -0.17 -0.11 -0.04 19 1 -0.05 0.06 0.01 0.17 0.09 0.02 -0.17 -0.11 -0.02 16 17 18 A A A Frequencies -- 599.1162 674.8827 749.7562 Red. masses -- 6.1141 2.7060 5.4295 Frc consts -- 1.2930 0.7262 1.7982 IR Inten -- 4.7127 21.3388 18.4279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.01 0.11 0.11 0.02 2 8 -0.14 0.13 -0.01 -0.02 0.01 0.03 0.16 -0.21 0.04 3 6 -0.08 0.08 -0.09 0.02 -0.02 -0.17 0.07 0.08 -0.02 4 6 0.22 0.19 0.01 -0.00 -0.03 -0.02 -0.03 0.32 -0.01 5 6 0.23 0.01 0.05 0.01 0.00 -0.06 -0.09 0.17 -0.03 6 6 0.23 -0.06 -0.21 0.02 0.02 -0.11 -0.08 -0.00 -0.01 7 6 -0.07 -0.17 0.07 -0.02 0.05 0.03 -0.17 -0.19 -0.02 8 6 -0.09 -0.06 0.07 -0.04 -0.01 0.17 -0.11 -0.10 -0.00 9 9 -0.02 -0.04 -0.03 0.02 0.01 -0.03 0.08 -0.10 0.01 10 1 -0.16 -0.13 0.13 -0.03 0.07 -0.07 -0.30 -0.13 -0.03 11 7 -0.10 -0.06 -0.14 0.09 0.03 0.19 0.04 -0.00 0.00 12 8 -0.04 -0.05 0.11 -0.01 -0.02 -0.07 0.00 -0.01 -0.01 13 8 -0.08 0.05 0.11 -0.04 -0.03 -0.05 -0.01 0.00 -0.01 14 1 0.38 0.05 -0.25 -0.36 -0.12 0.04 -0.11 0.03 0.01 15 1 0.05 -0.08 0.27 -0.07 -0.01 0.54 -0.29 0.07 0.03 16 1 0.27 0.13 0.26 -0.09 -0.06 0.63 -0.16 0.40 0.08 17 1 -0.09 -0.17 -0.01 -0.01 -0.02 0.02 0.23 0.38 0.04 18 1 0.10 0.03 0.02 0.01 0.01 0.00 -0.11 0.04 -0.02 19 1 0.10 0.03 0.02 0.02 0.00 0.00 -0.12 0.02 -0.03 19 20 21 A A A Frequencies -- 800.4350 814.6496 844.1428 Red. masses -- 4.9951 4.3733 2.1146 Frc consts -- 1.8856 1.7100 0.8878 IR Inten -- 27.4110 62.6571 14.8301 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.06 0.06 0.01 0.00 0.00 -0.00 2 8 0.02 -0.04 -0.04 0.01 -0.06 0.03 0.00 0.00 -0.05 3 6 -0.05 -0.02 0.24 -0.00 -0.08 -0.15 -0.04 -0.01 0.20 4 6 -0.06 -0.04 -0.09 -0.10 -0.11 0.03 0.05 -0.00 -0.13 5 6 -0.07 -0.02 0.12 -0.07 0.13 -0.10 0.03 0.04 -0.08 6 6 0.14 -0.00 -0.23 0.16 -0.01 0.18 -0.03 -0.00 0.04 7 6 0.01 0.01 0.02 0.04 -0.06 -0.00 -0.01 0.00 0.07 8 6 0.01 -0.01 -0.10 -0.02 0.00 0.04 0.02 -0.00 -0.13 9 9 -0.02 0.04 -0.01 -0.07 0.10 -0.01 -0.00 0.00 0.02 10 1 -0.19 0.09 0.60 0.07 -0.05 -0.57 0.08 -0.03 -0.29 11 7 0.24 0.04 0.11 0.12 -0.02 -0.14 -0.02 -0.01 -0.03 12 8 -0.09 -0.16 0.02 -0.05 -0.14 0.09 0.01 0.01 0.00 13 8 -0.11 0.14 -0.04 -0.06 0.16 0.02 0.00 -0.01 0.01 14 1 0.01 0.11 -0.17 0.44 -0.21 0.06 -0.01 -0.23 0.02 15 1 -0.15 -0.07 0.12 -0.14 0.09 -0.07 -0.06 0.03 0.56 16 1 -0.01 -0.02 -0.44 -0.01 -0.20 0.28 -0.05 -0.05 0.65 17 1 0.04 0.04 0.00 0.06 0.06 0.01 -0.01 -0.01 0.03 18 1 -0.02 -0.01 0.00 0.03 0.05 0.01 -0.01 -0.02 0.00 19 1 0.01 0.03 0.00 0.02 0.03 -0.01 0.03 0.03 0.01 22 23 24 A A A Frequencies -- 864.6157 925.1333 931.1597 Red. masses -- 8.6516 2.0848 1.9321 Frc consts -- 3.8106 1.0513 0.9870 IR Inten -- 103.8732 47.4979 21.9334 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.13 0.02 -0.01 -0.00 -0.00 -0.02 -0.02 -0.00 2 8 0.00 -0.13 -0.01 -0.00 0.01 0.01 0.01 0.02 -0.00 3 6 -0.10 -0.09 0.04 0.00 -0.03 -0.02 -0.00 -0.02 0.03 4 6 -0.13 -0.07 -0.05 0.02 -0.03 0.06 0.01 -0.04 -0.04 5 6 -0.13 0.10 0.03 -0.00 0.16 0.05 -0.01 0.13 -0.00 6 6 0.49 -0.01 -0.09 -0.10 -0.04 -0.12 -0.04 -0.03 0.04 7 6 0.03 -0.05 0.03 0.03 -0.12 0.12 0.07 -0.14 -0.14 8 6 -0.03 -0.04 -0.04 0.04 0.02 -0.04 0.03 0.02 0.08 9 9 -0.07 0.12 -0.01 -0.03 0.03 0.00 -0.03 0.03 -0.02 10 1 -0.23 0.10 0.01 0.42 -0.32 -0.42 0.08 -0.20 0.83 11 7 -0.29 0.02 0.16 0.02 0.01 0.05 -0.01 0.00 -0.02 12 8 0.05 0.23 -0.07 -0.01 0.02 -0.02 -0.01 0.02 0.00 13 8 0.09 -0.22 0.01 -0.00 -0.02 -0.01 0.01 -0.01 -0.00 14 1 0.28 -0.12 -0.00 -0.15 -0.23 -0.09 -0.10 0.09 0.06 15 1 -0.35 -0.04 -0.03 0.15 0.26 0.05 0.06 0.18 0.02 16 1 0.05 -0.17 -0.16 0.31 -0.14 -0.40 0.10 -0.14 0.31 17 1 0.12 0.13 0.02 -0.02 -0.02 -0.02 -0.02 -0.01 0.00 18 1 0.04 0.08 0.02 0.01 -0.00 0.01 0.01 -0.00 -0.00 19 1 0.04 0.08 -0.00 0.02 0.01 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 966.7928 1018.6336 1107.5769 Red. masses -- 7.2324 1.3184 1.4392 Frc consts -- 3.9829 0.8060 1.0402 IR Inten -- 101.9257 8.7382 17.3137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.33 -0.04 -0.00 -0.00 -0.00 0.01 0.01 0.00 2 8 0.28 0.31 0.05 0.01 0.01 0.00 -0.02 -0.02 -0.00 3 6 0.20 0.03 0.03 -0.00 -0.01 0.01 -0.00 0.04 0.00 4 6 -0.07 -0.07 -0.02 -0.00 0.01 0.10 -0.05 -0.05 0.02 5 6 -0.10 0.09 -0.02 0.02 0.01 -0.11 0.02 -0.03 -0.09 6 6 0.15 0.05 -0.01 0.01 -0.01 0.04 0.00 0.10 -0.00 7 6 -0.18 -0.13 0.02 0.00 0.02 -0.05 0.00 -0.08 0.05 8 6 -0.06 -0.04 -0.04 -0.01 -0.01 0.01 0.02 0.03 -0.00 9 9 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 10 1 -0.45 0.04 -0.29 -0.13 0.08 0.18 0.26 -0.23 -0.02 11 7 -0.01 0.00 0.03 -0.01 -0.01 -0.03 0.00 -0.00 0.01 12 8 0.01 0.00 -0.01 0.00 -0.00 0.01 0.01 0.00 -0.01 13 8 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 14 1 0.17 0.10 -0.02 -0.09 -0.24 0.07 0.16 0.84 -0.05 15 1 -0.15 0.06 -0.03 -0.17 -0.05 0.70 -0.01 -0.03 0.26 16 1 -0.18 -0.00 -0.01 0.15 -0.00 -0.55 -0.16 0.03 -0.09 17 1 -0.08 0.00 -0.01 -0.00 -0.00 -0.01 0.02 0.02 0.00 18 1 -0.12 -0.18 -0.09 -0.00 -0.01 0.00 -0.03 -0.00 -0.01 19 1 -0.14 -0.18 0.04 0.01 0.01 0.01 -0.03 -0.01 -0.00 28 29 30 A A A Frequencies -- 1156.8098 1164.6701 1174.2710 Red. masses -- 1.2611 1.3248 1.3137 Frc consts -- 0.9943 1.0588 1.0673 IR Inten -- 0.6120 77.9922 24.6346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.13 -0.00 0.00 -0.01 0.05 -0.02 0.01 2 8 0.01 0.00 -0.06 -0.00 0.00 0.00 -0.04 -0.01 -0.01 3 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.09 0.00 4 6 0.00 0.00 -0.00 0.00 0.01 0.01 -0.05 -0.06 -0.01 5 6 -0.00 0.00 -0.00 0.01 0.01 -0.02 0.04 -0.01 0.02 6 6 -0.00 -0.00 -0.00 -0.08 -0.02 -0.00 0.03 0.03 0.00 7 6 -0.00 0.00 -0.00 0.00 0.01 -0.04 -0.00 -0.05 -0.01 8 6 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.00 0.03 0.00 9 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 10 1 0.00 0.00 -0.01 -0.05 0.04 0.05 -0.19 0.05 -0.01 11 7 0.00 0.00 0.00 0.06 0.02 0.06 -0.01 0.00 -0.00 12 8 -0.00 0.00 -0.00 -0.03 0.05 -0.01 0.00 -0.00 0.00 13 8 -0.00 -0.00 0.00 -0.03 -0.06 0.01 -0.00 -0.00 0.00 14 1 0.04 -0.01 -0.02 0.89 -0.17 -0.37 -0.01 -0.32 0.01 15 1 -0.02 -0.01 0.02 0.01 0.01 0.05 0.63 0.34 0.13 16 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.40 0.14 -0.09 17 1 0.05 -0.01 -0.30 -0.02 -0.03 0.01 0.15 0.20 0.02 18 1 0.39 0.54 -0.07 -0.01 -0.03 0.01 -0.16 -0.02 -0.06 19 1 -0.33 -0.53 -0.21 0.03 0.03 0.01 -0.19 -0.05 -0.01 31 32 33 A A A Frequencies -- 1199.1665 1235.6730 1278.3804 Red. masses -- 1.3103 4.0136 1.4696 Frc consts -- 1.1101 3.6107 1.4150 IR Inten -- 3.0223 209.3726 4.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 0.02 -0.01 0.02 -0.00 0.01 -0.01 0.00 2 8 -0.02 0.05 -0.00 -0.02 -0.05 -0.00 0.01 0.03 0.00 3 6 -0.05 -0.01 -0.01 0.00 0.20 0.00 0.00 -0.09 0.00 4 6 0.02 0.00 0.00 0.02 -0.15 0.00 -0.01 0.02 -0.00 5 6 -0.00 -0.00 -0.00 -0.05 0.04 0.00 0.03 0.01 0.02 6 6 -0.02 -0.02 -0.00 0.06 -0.05 0.01 0.05 0.05 0.01 7 6 0.01 0.03 0.00 -0.14 0.01 -0.03 -0.05 0.06 -0.03 8 6 -0.00 -0.03 0.00 -0.07 0.32 -0.02 -0.11 0.03 -0.02 9 9 -0.00 0.01 -0.00 0.09 -0.17 0.02 0.03 -0.03 0.01 10 1 0.07 0.00 0.01 0.01 -0.09 0.03 0.72 -0.40 0.21 11 7 0.00 -0.00 0.00 -0.02 0.00 0.02 -0.02 -0.00 0.01 12 8 -0.00 0.00 0.00 0.01 -0.03 -0.00 0.01 -0.02 -0.00 13 8 -0.00 -0.00 -0.00 0.01 0.03 -0.01 0.00 0.01 -0.00 14 1 0.03 0.08 -0.02 0.08 -0.11 -0.00 0.06 -0.30 0.01 15 1 -0.19 -0.11 -0.04 -0.20 -0.05 -0.06 -0.06 -0.05 -0.02 16 1 0.26 -0.14 0.05 0.62 -0.53 0.11 -0.31 0.20 -0.06 17 1 0.39 0.57 0.07 -0.01 0.01 -0.00 0.02 0.01 0.00 18 1 -0.37 -0.07 -0.16 0.04 0.00 0.03 -0.04 -0.00 -0.02 19 1 -0.41 -0.08 0.02 0.05 0.01 -0.01 -0.05 -0.00 0.01 34 35 36 A A A Frequencies -- 1349.1849 1358.7871 1397.5897 Red. masses -- 2.7321 4.1209 2.2864 Frc consts -- 2.9302 4.4827 2.6313 IR Inten -- 117.2868 233.3432 13.6459 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.03 -0.02 -0.01 0.06 0.04 0.01 2 8 -0.05 -0.00 -0.01 0.06 -0.02 0.01 -0.10 0.02 -0.02 3 6 0.06 0.02 0.01 -0.10 0.06 -0.02 0.13 -0.06 0.02 4 6 0.04 -0.05 0.00 0.00 0.04 -0.00 0.07 -0.05 0.01 5 6 0.02 -0.03 0.03 -0.04 -0.13 0.00 0.02 0.09 0.00 6 6 -0.00 0.24 -0.01 -0.07 0.30 -0.01 -0.05 -0.03 -0.01 7 6 0.02 -0.11 -0.00 0.04 -0.12 -0.01 0.00 -0.04 0.00 8 6 0.05 0.05 0.01 0.06 -0.07 0.02 0.04 0.06 0.01 9 9 -0.01 -0.00 -0.00 -0.03 0.03 -0.01 -0.00 -0.00 -0.00 10 1 -0.15 -0.02 -0.01 0.00 -0.11 0.06 -0.27 0.11 -0.06 11 7 0.12 -0.01 -0.09 -0.17 0.02 0.10 -0.11 0.01 0.07 12 8 -0.05 0.09 0.01 0.11 -0.16 -0.02 0.05 -0.08 -0.01 13 8 -0.06 -0.11 0.06 0.05 0.11 -0.06 0.05 0.08 -0.05 14 1 -0.26 -0.47 0.07 0.33 -0.50 -0.16 0.15 0.04 -0.08 15 1 -0.56 -0.39 -0.21 -0.01 -0.12 -0.04 -0.41 -0.15 -0.07 16 1 -0.09 0.02 -0.01 0.41 -0.21 0.07 -0.38 0.23 -0.07 17 1 -0.02 -0.08 -0.01 0.06 0.17 0.01 -0.11 -0.33 -0.02 18 1 -0.11 -0.05 -0.00 0.19 0.08 0.02 -0.33 -0.12 -0.03 19 1 -0.10 -0.05 -0.04 0.18 0.07 0.05 -0.33 -0.13 -0.09 37 38 39 A A A Frequencies -- 1447.4340 1466.2041 1479.9215 Red. masses -- 1.5967 3.3275 1.0956 Frc consts -- 1.9709 4.2147 1.4137 IR Inten -- 167.0267 8.7437 2.0089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.01 -0.04 -0.04 -0.01 0.04 -0.03 0.01 2 8 0.01 -0.01 0.00 -0.02 -0.05 -0.00 0.00 -0.01 -0.00 3 6 -0.09 -0.11 -0.02 0.02 0.28 0.00 0.04 0.01 0.01 4 6 0.00 -0.00 0.00 0.13 -0.19 0.02 -0.01 0.02 -0.00 5 6 0.06 0.04 0.01 -0.00 0.10 0.01 -0.04 -0.03 -0.01 6 6 -0.02 -0.02 -0.01 -0.02 -0.04 -0.00 0.01 0.01 0.00 7 6 -0.01 -0.03 0.00 0.04 0.06 0.00 -0.00 0.00 -0.00 8 6 0.06 0.12 0.01 -0.08 -0.21 -0.01 -0.01 -0.02 -0.00 9 9 0.01 -0.02 0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.00 10 1 -0.21 0.08 -0.06 0.22 -0.03 0.05 0.05 -0.02 0.01 11 7 -0.01 0.01 0.00 -0.01 -0.03 0.01 0.01 -0.00 -0.00 12 8 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 13 8 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.00 -0.00 0.00 14 1 -0.02 0.03 -0.01 0.03 -0.03 -0.02 0.00 -0.01 0.01 15 1 -0.15 -0.09 -0.03 -0.40 -0.12 -0.09 0.11 0.06 0.02 16 1 -0.29 0.18 -0.05 -0.40 0.13 -0.06 0.17 -0.08 0.03 17 1 0.15 0.31 0.04 0.06 0.21 0.02 -0.15 -0.42 -0.02 18 1 0.29 0.43 -0.21 0.27 0.29 -0.10 -0.22 0.42 -0.37 19 1 0.19 0.42 0.30 0.21 0.29 0.19 -0.34 0.41 0.29 40 41 42 A A A Frequencies -- 1497.1344 1557.8255 1613.7200 Red. masses -- 1.0454 3.3356 6.3492 Frc consts -- 1.3805 4.7694 9.7416 IR Inten -- 19.5919 325.5881 260.9125 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 -0.04 -0.04 -0.01 0.02 0.01 0.00 2 8 0.00 0.00 -0.01 -0.21 -0.00 -0.04 0.08 0.04 0.02 3 6 -0.00 -0.00 -0.00 0.31 -0.08 0.06 -0.20 -0.08 -0.04 4 6 -0.00 0.00 0.00 0.04 0.07 0.01 0.39 -0.03 0.07 5 6 -0.00 -0.00 0.00 -0.16 -0.05 -0.03 -0.37 -0.07 -0.07 6 6 0.00 0.00 -0.00 0.03 0.03 0.01 0.02 0.06 0.00 7 6 -0.00 -0.00 0.00 0.01 -0.02 0.00 0.22 -0.06 0.05 8 6 -0.00 0.00 0.00 -0.05 0.00 -0.01 -0.20 0.13 -0.04 9 9 0.00 -0.00 -0.00 0.00 0.01 0.00 0.03 -0.04 0.01 10 1 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.15 0.19 -0.04 11 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.05 -0.00 12 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.04 0.00 13 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 14 1 -0.00 -0.00 0.00 0.03 0.03 0.01 0.00 0.11 -0.01 15 1 0.00 -0.00 0.00 0.20 0.18 0.05 0.21 0.33 0.04 16 1 0.01 -0.00 -0.02 0.23 -0.03 0.05 -0.28 0.41 -0.03 17 1 -0.12 -0.01 0.71 0.23 0.56 0.05 -0.03 -0.11 -0.01 18 1 0.46 -0.04 0.16 0.36 0.15 0.01 -0.10 -0.10 0.03 19 1 -0.49 0.02 -0.02 0.34 0.15 0.11 -0.08 -0.10 -0.07 43 44 45 A A A Frequencies -- 1663.8526 1684.3691 2968.8681 Red. masses -- 13.3332 7.6150 1.0785 Frc consts -- 21.7477 12.7291 5.6009 IR Inten -- 276.7753 141.7599 37.6127 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 0.02 0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 0.00 -0.00 0.00 3 6 -0.04 0.03 -0.01 -0.08 0.00 -0.02 -0.00 0.00 0.00 4 6 0.14 -0.04 0.02 0.23 -0.02 0.04 0.00 -0.00 -0.00 5 6 -0.12 0.01 -0.01 -0.22 -0.03 -0.04 -0.00 -0.00 -0.00 6 6 0.03 -0.07 0.01 0.08 -0.00 0.01 -0.03 0.00 -0.07 7 6 -0.07 0.04 -0.02 -0.44 0.07 -0.08 -0.00 0.00 -0.00 8 6 0.09 -0.04 0.02 0.48 -0.06 0.08 0.00 0.00 0.00 9 9 -0.01 0.01 -0.00 -0.04 0.04 -0.01 -0.00 -0.00 -0.00 10 1 0.13 -0.08 0.03 0.26 -0.40 0.07 -0.01 -0.01 0.00 11 7 -0.04 0.76 -0.17 0.04 -0.12 0.01 0.00 0.00 -0.00 12 8 0.15 -0.31 -0.00 -0.03 0.06 0.00 -0.00 0.00 0.00 13 8 -0.11 -0.32 0.14 0.01 0.03 -0.01 -0.00 -0.00 0.00 14 1 -0.07 0.07 0.03 0.05 -0.07 -0.01 0.35 -0.01 0.93 15 1 -0.03 0.09 -0.01 0.18 0.23 0.04 -0.01 0.01 0.00 16 1 -0.12 0.13 -0.03 -0.14 0.22 -0.02 0.00 0.00 -0.00 17 1 -0.01 -0.02 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 18 1 -0.02 -0.02 0.01 -0.04 -0.04 0.02 0.00 -0.00 -0.00 19 1 -0.02 -0.02 -0.01 -0.02 -0.03 -0.03 0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 3065.6490 3159.2630 3194.4140 Red. masses -- 1.0291 1.1110 1.1073 Frc consts -- 5.6984 6.5335 6.6573 IR Inten -- 1.5999 0.4400 0.8723 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.02 0.00 -0.10 -0.08 0.06 -0.01 2 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 9 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.04 0.00 16 1 0.01 0.02 0.00 0.00 0.00 0.00 0.04 0.07 0.01 17 1 -0.36 0.17 -0.06 0.00 0.00 -0.02 0.82 -0.39 0.14 18 1 0.19 -0.33 -0.52 -0.22 0.37 0.56 0.07 -0.13 -0.22 19 1 0.01 -0.35 0.55 0.02 -0.38 0.59 -0.00 -0.14 0.23 49 50 51 A A A Frequencies -- 3200.7711 3208.4144 3218.2840 Red. masses -- 1.0905 1.0930 1.0953 Frc consts -- 6.5823 6.6291 6.6837 IR Inten -- 12.0224 29.5111 8.5394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.04 -0.07 -0.01 5 6 0.04 -0.07 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 6 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.05 -0.07 -0.00 0.00 0.00 0.00 8 6 0.00 -0.00 0.00 0.01 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 0.02 0.04 0.00 0.50 0.86 0.05 -0.03 -0.04 -0.00 11 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 15 1 -0.47 0.81 -0.05 0.02 -0.03 0.00 -0.17 0.28 -0.02 16 1 -0.16 -0.28 -0.03 0.03 0.06 0.01 0.47 0.80 0.10 17 1 0.06 -0.03 0.01 -0.00 0.00 -0.00 -0.04 0.02 -0.01 18 1 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.02 19 1 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.02 -0.03 ------------------- - 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 7 and mass 14.00307 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 172.04100 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 960.332553 3137.091807 3923.516729 X 0.999360 0.034405 0.009841 Y -0.034458 0.999393 0.005181 Z -0.009657 -0.005517 0.999938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09019 0.02761 0.02208 Rotational constants (GHZ): 1.87929 0.57529 0.45998 Zero-point vibrational energy 361770.3 (Joules/Mol) 86.46518 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.36 84.09 177.91 214.34 240.22 (Kelvin) 281.70 332.68 423.44 454.72 504.39 623.14 655.60 706.11 813.65 842.06 861.99 971.01 1078.73 1151.65 1172.10 1214.53 1243.99 1331.06 1339.73 1391.00 1465.59 1593.56 1664.39 1675.70 1689.51 1725.33 1777.86 1839.30 1941.18 1954.99 2010.82 2082.53 2109.54 2129.28 2154.04 2241.36 2321.78 2393.91 2423.43 4271.54 4410.79 4545.47 4596.05 4605.20 4616.19 4630.39 Zero-point correction= 0.137791 (Hartree/Particle) Thermal correction to Energy= 0.148672 Thermal correction to Enthalpy= 0.149616 Thermal correction to Gibbs Free Energy= 0.099864 Sum of electronic and zero-point Energies= -650.866569 Sum of electronic and thermal Energies= -650.855688 Sum of electronic and thermal Enthalpies= -650.854743 Sum of electronic and thermal Free Energies= -650.904496 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.293 39.500 104.713 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.335 Rotational 0.889 2.981 30.848 Vibrational 91.516 33.539 32.530 Vibration 1 0.593 1.984 5.867 Vibration 2 0.596 1.974 4.509 Vibration 3 0.610 1.929 3.042 Vibration 4 0.618 1.904 2.685 Vibration 5 0.624 1.883 2.469 Vibration 6 0.636 1.846 2.172 Vibration 7 0.653 1.793 1.869 Vibration 8 0.689 1.684 1.449 Vibration 9 0.703 1.643 1.330 Vibration 10 0.727 1.574 1.164 Vibration 11 0.794 1.398 0.849 Vibration 12 0.814 1.348 0.779 Vibration 13 0.847 1.270 0.682 Vibration 14 0.921 1.106 0.513 Vibration 15 0.942 1.063 0.476 Vibration 16 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.116395D-45 -45.934064 -105.767092 Total V=0 0.278842D+18 17.445358 40.169421 Vib (Bot) 0.106629D-59 -59.972124 -138.090918 Vib (Bot) 1 0.703207D+01 0.847083 1.950482 Vib (Bot) 2 0.353370D+01 0.548229 1.262345 Vib (Bot) 3 0.165127D+01 0.217819 0.501547 Vib (Bot) 4 0.136153D+01 0.134026 0.308606 Vib (Bot) 5 0.120821D+01 0.082141 0.189138 Vib (Bot) 6 0.102002D+01 0.008608 0.019821 Vib (Bot) 7 0.851361D+00 -0.069886 -0.160919 Vib (Bot) 8 0.648238D+00 -0.188265 -0.433497 Vib (Bot) 9 0.596197D+00 -0.224610 -0.517184 Vib (Bot) 10 0.526086D+00 -0.278944 -0.642291 Vib (Bot) 11 0.401327D+00 -0.396501 -0.912978 Vib (Bot) 12 0.374610D+00 -0.426421 -0.981870 Vib (Bot) 13 0.337620D+00 -0.471571 -1.085833 Vib (Bot) 14 0.273357D+00 -0.563270 -1.296976 Vib (Bot) 15 0.258994D+00 -0.586711 -1.350952 Vib (Bot) 16 0.249459D+00 -0.603000 -1.388459 Vib (V=0) 0.255445D+04 3.407298 7.845594 Vib (V=0) 1 0.754983D+01 0.877937 2.021525 Vib (V=0) 2 0.406890D+01 0.609477 1.403372 Vib (V=0) 3 0.222531D+01 0.347391 0.799898 Vib (V=0) 4 0.195043D+01 0.290131 0.668051 Vib (V=0) 5 0.180758D+01 0.257097 0.591989 Vib (V=0) 6 0.163597D+01 0.213777 0.492239 Vib (V=0) 7 0.148733D+01 0.172407 0.396981 Vib (V=0) 8 0.131867D+01 0.120135 0.276620 Vib (V=0) 9 0.127811D+01 0.106567 0.245380 Vib (V=0) 10 0.122579D+01 0.088415 0.203583 Vib (V=0) 11 0.114114D+01 0.057340 0.132030 Vib (V=0) 12 0.112477D+01 0.051062 0.117575 Vib (V=0) 13 0.110331D+01 0.042699 0.098318 Vib (V=0) 14 0.106985D+01 0.029321 0.067514 Vib (V=0) 15 0.106310D+01 0.026573 0.061186 Vib (V=0) 16 0.105878D+01 0.024804 0.057113 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.886955D+08 7.947902 18.300720 Rotational 0.123072D+07 6.090158 14.023107 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000111 0.000010219 0.000023723 2 8 -0.000002787 -0.000015436 -0.000014332 3 6 0.000006691 0.000001852 -0.000025209 4 6 -0.000008986 -0.000002470 0.000000934 5 6 -0.000002326 -0.000000070 -0.000001143 6 6 -0.000003307 -0.000001890 -0.000001912 7 6 0.000003033 -0.000003508 -0.000002421 8 6 0.000007735 0.000004561 0.000026181 9 9 -0.000001668 0.000001141 -0.000001721 10 1 -0.000002805 0.000000731 0.000002317 11 7 -0.000016995 0.000027537 0.000029094 12 8 0.000017320 -0.000007820 -0.000016056 13 8 -0.000002488 -0.000016359 -0.000012588 14 1 0.000001009 0.000000821 -0.000000451 15 1 0.000002404 0.000000486 0.000000791 16 1 0.000002176 0.000002924 -0.000000343 17 1 -0.000000043 0.000001198 -0.000002336 18 1 0.000000794 -0.000002125 -0.000004192 19 1 0.000000131 -0.000001792 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029094 RMS 0.000010025 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023001 RMS 0.000005108 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 --- 0.00071 0.00275 0.00439 0.00969 0.01245 Eigenvalues --- 0.01745 0.02036 0.02130 0.02234 0.03041 Eigenvalues --- 0.03573 0.03732 0.04527 0.05388 0.07592 Eigenvalues --- 0.08151 0.08404 0.10681 0.11299 0.11871 Eigenvalues --- 0.12160 0.13009 0.15658 0.17381 0.18355 Eigenvalues --- 0.18478 0.18869 0.19086 0.20913 0.21263 Eigenvalues --- 0.25235 0.26908 0.28942 0.30308 0.31251 Eigenvalues --- 0.32058 0.34384 0.34729 0.35360 0.35840 Eigenvalues --- 0.35908 0.36223 0.36369 0.37008 0.38428 Eigenvalues --- 0.44052 0.50830 0.58069 0.61920 0.62449 Eigenvalues --- 0.80971 Angle between quadratic step and forces= 78.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034975 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76724 -0.00002 0.00000 -0.00009 -0.00009 2.76716 R2 2.04902 0.00000 0.00000 0.00000 0.00000 2.04903 R3 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R4 2.05677 0.00000 0.00000 0.00001 0.00001 2.05678 R5 2.42495 0.00000 0.00000 0.00000 0.00000 2.42495 R6 2.70593 -0.00001 0.00000 -0.00003 -0.00003 2.70590 R7 2.73482 0.00002 0.00000 0.00007 0.00007 2.73489 R8 2.54894 0.00000 0.00000 0.00001 0.00001 2.54895 R9 2.04255 0.00000 0.00000 0.00000 0.00000 2.04255 R10 2.79300 0.00000 0.00000 -0.00000 -0.00000 2.79300 R11 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R12 2.78963 -0.00000 0.00000 -0.00001 -0.00001 2.78962 R13 2.99380 0.00000 0.00000 0.00006 0.00006 2.99386 R14 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 R15 2.53329 -0.00001 0.00000 -0.00001 -0.00001 2.53328 R16 2.04600 0.00000 0.00000 0.00001 0.00001 2.04600 R17 2.49879 0.00000 0.00000 0.00000 0.00000 2.49880 R18 2.28309 0.00002 0.00000 0.00003 0.00003 2.28313 R19 2.28038 -0.00002 0.00000 -0.00004 -0.00004 2.28034 A1 1.81908 0.00000 0.00000 0.00004 0.00004 1.81912 A2 1.90627 0.00001 0.00000 0.00011 0.00011 1.90638 A3 1.90855 -0.00000 0.00000 -0.00005 -0.00005 1.90850 A4 1.93369 -0.00000 0.00000 -0.00003 -0.00003 1.93366 A5 1.93430 -0.00000 0.00000 -0.00002 -0.00002 1.93428 A6 1.95669 -0.00000 0.00000 -0.00004 -0.00004 1.95664 A7 2.14526 -0.00000 0.00000 -0.00001 -0.00001 2.14525 A8 2.18456 0.00000 0.00000 0.00002 0.00002 2.18458 A9 2.00983 -0.00000 0.00000 -0.00001 -0.00001 2.00982 A10 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08850 A11 2.08979 -0.00000 0.00000 -0.00001 -0.00001 2.08977 A12 2.08925 0.00000 0.00000 0.00003 0.00003 2.08928 A13 2.10375 -0.00000 0.00000 -0.00002 -0.00002 2.10374 A14 2.12658 0.00000 0.00000 0.00002 0.00002 2.12659 A15 2.11386 0.00000 0.00000 0.00001 0.00001 2.11387 A16 2.04257 -0.00000 0.00000 -0.00002 -0.00002 2.04255 A17 2.03641 0.00000 0.00000 0.00001 0.00001 2.03642 A18 1.92837 0.00000 0.00000 0.00001 0.00001 1.92838 A19 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A20 1.95909 -0.00000 0.00000 -0.00003 -0.00003 1.95906 A21 1.89325 0.00000 0.00000 0.00003 0.00003 1.89327 A22 1.74995 0.00000 0.00000 -0.00003 -0.00003 1.74992 A23 2.09406 -0.00000 0.00000 -0.00001 -0.00001 2.09405 A24 2.08386 0.00000 0.00000 0.00003 0.00003 2.08389 A25 2.10485 -0.00000 0.00000 -0.00002 -0.00002 2.10483 A26 2.12387 0.00000 0.00000 0.00001 0.00001 2.12387 A27 2.02898 -0.00000 0.00000 -0.00003 -0.00003 2.02895 A28 2.13013 0.00000 0.00000 0.00002 0.00002 2.13015 A29 2.00911 -0.00001 0.00000 -0.00003 -0.00003 2.00908 A30 2.02728 -0.00001 0.00000 -0.00002 -0.00002 2.02726 A31 2.24612 0.00001 0.00000 0.00005 0.00005 2.24617 D1 3.12099 0.00000 0.00000 0.00111 0.00111 3.12210 D2 -1.09505 0.00000 0.00000 0.00115 0.00115 -1.09390 D3 1.05204 0.00000 0.00000 0.00114 0.00114 1.05318 D4 0.01070 -0.00000 0.00000 -0.00025 -0.00025 0.01045 D5 3.12665 -0.00000 0.00000 -0.00021 -0.00021 3.12644 D6 3.11688 0.00000 0.00000 0.00007 0.00007 3.11695 D7 0.00516 0.00000 0.00000 0.00006 0.00006 0.00522 D8 0.00200 0.00000 0.00000 0.00003 0.00003 0.00202 D9 -3.10973 0.00000 0.00000 0.00002 0.00002 -3.10970 D10 -3.11821 -0.00000 0.00000 -0.00009 -0.00009 -3.11831 D11 0.00175 -0.00000 0.00000 -0.00010 -0.00010 0.00165 D12 -0.00074 -0.00000 0.00000 -0.00006 -0.00006 -0.00080 D13 3.11922 -0.00000 0.00000 -0.00007 -0.00007 3.11916 D14 0.06483 0.00000 0.00000 -0.00001 -0.00001 0.06482 D15 -3.09757 0.00000 0.00000 -0.00002 -0.00002 -3.09759 D16 -3.10689 -0.00000 0.00000 -0.00000 -0.00000 -3.10689 D17 0.01390 -0.00000 0.00000 -0.00001 -0.00001 0.01388 D18 -0.12686 -0.00000 0.00000 0.00001 0.00001 -0.12685 D19 -2.39223 0.00000 0.00000 0.00003 0.00003 -2.39220 D20 1.99946 0.00000 0.00000 0.00006 0.00006 1.99952 D21 3.03473 -0.00000 0.00000 0.00003 0.00003 3.03475 D22 0.76936 0.00000 0.00000 0.00004 0.00004 0.76940 D23 -1.12213 0.00000 0.00000 0.00007 0.00007 -1.12206 D24 0.12562 -0.00000 0.00000 -0.00004 -0.00004 0.12558 D25 -3.04672 0.00000 0.00000 0.00002 0.00002 -3.04670 D26 2.37634 0.00000 0.00000 -0.00004 -0.00004 2.37630 D27 -0.79600 0.00000 0.00000 0.00003 0.00003 -0.79597 D28 -1.98948 -0.00000 0.00000 -0.00008 -0.00008 -1.98956 D29 1.12136 -0.00000 0.00000 -0.00001 -0.00001 1.12135 D30 -0.65361 -0.00000 0.00000 0.00021 0.00021 -0.65340 D31 2.52400 0.00000 0.00000 0.00027 0.00027 2.52427 D32 -2.95951 -0.00000 0.00000 0.00021 0.00021 -2.95931 D33 0.21809 0.00000 0.00000 0.00027 0.00027 0.21836 D34 1.31719 -0.00000 0.00000 0.00020 0.00020 1.31740 D35 -1.78839 0.00000 0.00000 0.00027 0.00027 -1.78812 D36 -0.06610 0.00000 0.00000 0.00007 0.00007 -0.06603 D37 3.09838 0.00000 0.00000 0.00008 0.00008 3.09846 D38 3.10662 0.00000 0.00000 -0.00000 -0.00000 3.10662 D39 -0.01209 0.00000 0.00000 0.00001 0.00001 -0.01208 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001809 0.001800 NO RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-1.030833D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4643 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0843 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2832 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4319 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4472 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3488 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0809 -DE/DX = 0.0 ! ! R10 R(5,6) 1.478 -DE/DX = 0.0 ! ! R11 R(5,15) 1.0831 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4762 -DE/DX = 0.0 ! ! R13 R(6,11) 1.5843 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1036 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3406 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3223 -DE/DX = 0.0 ! ! R18 R(11,12) 1.2082 -DE/DX = 0.0 ! ! R19 R(11,13) 1.2067 -DE/DX = 0.0 ! ! A1 A(2,1,17) 104.2279 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.2274 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.3491 -DE/DX = 0.0 ! ! A4 A(17,1,18) 110.7905 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.8261 -DE/DX = 0.0 ! ! A6 A(18,1,19) 112.1075 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9139 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.1671 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.1544 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.6625 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.7352 -DE/DX = 0.0 ! ! A12 A(3,4,16) 119.707 -DE/DX = 0.0 ! ! A13 A(5,4,16) 120.5354 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.8447 -DE/DX = 0.0 ! ! A15 A(4,5,15) 121.1158 -DE/DX = 0.0 ! ! A16 A(6,5,15) 117.0294 -DE/DX = 0.0 ! ! A17 A(5,6,7) 116.6781 -DE/DX = 0.0 ! ! A18 A(5,6,11) 110.4881 -DE/DX = 0.0 ! ! A19 A(5,6,14) 107.2527 -DE/DX = 0.0 ! ! A20 A(7,6,11) 112.2458 -DE/DX = 0.0 ! ! A21 A(7,6,14) 108.4766 -DE/DX = 0.0 ! ! A22 A(11,6,14) 100.2631 -DE/DX = 0.0 ! ! A23 A(6,7,8) 119.98 -DE/DX = 0.0 ! ! A24 A(6,7,10) 119.3982 -DE/DX = 0.0 ! ! A25 A(8,7,10) 120.5982 -DE/DX = 0.0 ! ! A26 A(3,8,7) 121.689 -DE/DX = 0.0 ! ! A27 A(3,8,9) 116.2502 -DE/DX = 0.0 ! ! A28 A(7,8,9) 122.0488 -DE/DX = 0.0 ! ! A29 A(6,11,12) 115.112 -DE/DX = 0.0 ! ! A30 A(6,11,13) 116.1533 -DE/DX = 0.0 ! ! A31 A(12,11,13) 128.6959 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 178.8834 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -62.6758 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 60.343 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.5987 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.1318 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 178.5879 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) 0.2991 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.1159 -DE/DX = 0.0 ! ! D9 D(8,3,4,16) -178.1729 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -178.6658 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0945 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.0458 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 178.7145 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 3.7138 -DE/DX = 0.0 ! ! D15 D(3,4,5,15) -177.479 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) -178.0118 -DE/DX = 0.0 ! ! D17 D(16,4,5,15) 0.7954 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -7.2679 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -137.0628 -DE/DX = 0.0 ! ! D20 D(4,5,6,14) 114.5642 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 173.8785 -DE/DX = 0.0 ! ! D22 D(15,5,6,11) 44.0836 -DE/DX = 0.0 ! ! D23 D(15,5,6,14) -64.2894 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 7.1952 -DE/DX = 0.0 ! ! D25 D(5,6,7,10) -174.5628 -DE/DX = 0.0 ! ! D26 D(11,6,7,8) 136.1522 -DE/DX = 0.0 ! ! D27 D(11,6,7,10) -45.6058 -DE/DX = 0.0 ! ! D28 D(14,6,7,8) -113.9934 -DE/DX = 0.0 ! ! D29 D(14,6,7,10) 64.2485 -DE/DX = 0.0 ! ! D30 D(5,6,11,12) -37.437 -DE/DX = 0.0 ! ! D31 D(5,6,11,13) 144.6301 -DE/DX = 0.0 ! ! D32 D(7,6,11,12) -169.5559 -DE/DX = 0.0 ! ! D33 D(7,6,11,13) 12.5112 -DE/DX = 0.0 ! ! D34 D(14,6,11,12) 75.4813 -DE/DX = 0.0 ! ! D35 D(14,6,11,13) -102.4517 -DE/DX = 0.0 ! ! D36 D(6,7,8,3) -3.7833 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) 177.5285 -DE/DX = 0.0 ! ! D38 D(10,7,8,3) 177.9961 -DE/DX = 0.0 ! ! D39 D(10,7,8,9) -0.6921 -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 0.276084D+01 0.701735D+01 0.234074D+02 x -0.911630D+00 -0.231713D+01 -0.772912D+01 y -0.144367D+01 -0.366944D+01 -0.122399D+02 z -0.216956D+01 -0.551447D+01 -0.183943D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.106125D+03 0.157261D+02 0.174976D+02 aniso 0.855753D+02 0.126810D+02 0.141095D+02 xx 0.134598D+03 0.199454D+02 0.221922D+02 yx 0.109615D+02 0.162433D+01 0.180731D+01 yy 0.655211D+02 0.970922D+01 0.108030D+02 zx 0.275206D+02 0.407813D+01 0.453753D+01 zy 0.161319D+02 0.239049D+01 0.265978D+01 zz 0.118256D+03 0.175237D+02 0.194977D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06918641 0.28219921 0.23433667 8 -0.81292949 1.44298225 -2.16505300 6 0.79342889 2.20169368 -3.81561854 6 3.48199808 2.01065703 -3.57654086 6 4.98087227 2.82913390 -5.46878471 6 3.93775407 4.06885205 -7.74383585 6 1.15959037 4.09101929 -7.99555210 6 -0.29087570 3.26757268 -6.08881622 9 -2.78641832 3.33742668 -6.19540304 1 0.31204824 4.82647756 -9.70636167 7 5.29113071 3.04340319 -10.20953376 8 7.52564687 2.63068785 -9.98792086 8 3.98273808 2.84825486 -12.06699267 1 4.61672372 6.04065909 -7.73998641 1 7.01583675 2.63521386 -5.36552189 1 4.29174522 1.16372545 -1.90351640 1 -1.84556746 -0.09303638 1.18416174 1 0.94015424 -1.46927053 -0.14493361 1 1.06914516 1.61394886 1.31180693 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.276084D+01 0.701735D+01 0.234074D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.276084D+01 0.701735D+01 0.234074D+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 0.106125D+03 0.157261D+02 0.174976D+02 aniso 0.855753D+02 0.126810D+02 0.141095D+02 xx 0.114145D+03 0.169146D+02 0.188200D+02 yx 0.467581D+01 0.692883D+00 0.770937D+00 yy 0.672861D+02 0.997077D+01 0.110940D+02 zx -0.260594D+02 -0.386160D+01 -0.429661D+01 zy -0.218818D+02 -0.324254D+01 -0.360781D+01 zz 0.136943D+03 0.202929D+02 0.225789D+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\\1,1\C,-0.060884839,-0.18 77723593,-0.0072706626\O,0.048218718,-0.005989223,1.4416632288\C,1.173 5974928,0.0285348114,2.0573007379\C,2.4579144293,-0.0895648725,1.43523 37193\C,3.5751750229,-0.0094503957,2.186690928\C,3.5178408183,0.117868 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Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 1 hours 6 minutes 51.3 seconds. Elapsed time: 0 days 1 hours 7 minutes 0.2 seconds. File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 00:58:32 2024.