Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379173/Gau-6665.inp" -scrdir="/scratch/webmo-13362/379173/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6666. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=6GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ------------------------------------- C8H8O2 4'-trifluoromethylbenzoic acid ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 C 5 B9 6 A8 7 D7 0 O 10 B10 5 A9 6 D8 0 H 11 B11 10 A10 5 D9 0 O 10 B12 5 A11 6 D10 0 H 4 B13 5 A12 6 D11 0 H 3 B14 2 A13 7 D12 0 F 1 B15 2 A14 3 D13 0 F 1 B16 2 A15 3 D14 0 F 1 B17 2 A16 3 D15 0 Variables: B1 1.53216 B2 1.40264 B3 1.39016 B4 1.40139 B5 1.40125 B6 1.40137 B7 1.0874 B8 1.08448 B9 1.48407 B10 1.35973 B11 0.97495 B12 1.21546 B13 1.08514 B14 1.08749 B15 1.17893 B16 1.1794 B17 1.18298 A1 120.71114 A2 120.96135 A3 120.18535 A4 119.3924 A5 118.38325 A6 119.42865 A7 120.31547 A8 122.47438 A9 113.11019 A10 105.44107 A11 125.10217 A12 118.68848 A13 119.47102 A14 109.02689 A15 108.95216 A16 108.41309 D1 -178.56194 D2 -0.13775 D3 -0.05147 D4 0.3164 D5 179.58313 D6 179.89176 D7 179.85132 D8 0.1284 D9 179.97345 D10 -179.90606 D11 179.7183 D12 -179.57462 D13 -154.62469 D14 -33.8752 D15 85.67274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 estimate D2E/DX2 ! ! R2 R(1,16) 1.1789 estimate D2E/DX2 ! ! R3 R(1,17) 1.1794 estimate D2E/DX2 ! ! R4 R(1,18) 1.183 estimate D2E/DX2 ! ! R5 R(2,3) 1.4026 estimate D2E/DX2 ! ! R6 R(2,7) 1.4014 estimate D2E/DX2 ! ! R7 R(3,4) 1.3902 estimate D2E/DX2 ! ! R8 R(3,15) 1.0875 estimate D2E/DX2 ! ! R9 R(4,5) 1.4014 estimate D2E/DX2 ! ! R10 R(4,14) 1.0851 estimate D2E/DX2 ! ! R11 R(5,6) 1.4012 estimate D2E/DX2 ! ! R12 R(5,10) 1.4841 estimate D2E/DX2 ! ! R13 R(6,7) 1.3924 estimate D2E/DX2 ! ! R14 R(6,9) 1.0845 estimate D2E/DX2 ! ! R15 R(7,8) 1.0874 estimate D2E/DX2 ! ! R16 R(10,11) 1.3597 estimate D2E/DX2 ! ! R17 R(10,13) 1.2155 estimate D2E/DX2 ! ! R18 R(11,12) 0.975 estimate D2E/DX2 ! ! A1 A(2,1,16) 109.0269 estimate D2E/DX2 ! ! A2 A(2,1,17) 108.9522 estimate D2E/DX2 ! ! A3 A(2,1,18) 108.4131 estimate D2E/DX2 ! ! A4 A(16,1,17) 110.5649 estimate D2E/DX2 ! ! A5 A(16,1,18) 109.9664 estimate D2E/DX2 ! ! A6 A(17,1,18) 109.874 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.7111 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.8959 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.3832 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9613 estimate D2E/DX2 ! ! A11 A(2,3,15) 119.471 estimate D2E/DX2 ! ! A12 A(4,3,15) 119.5676 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.1853 estimate D2E/DX2 ! ! A14 A(3,4,14) 121.1258 estimate D2E/DX2 ! ! A15 A(5,4,14) 118.6885 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.3924 estimate D2E/DX2 ! ! A17 A(4,5,10) 118.1329 estimate D2E/DX2 ! ! A18 A(6,5,10) 122.4744 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9544 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.7297 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.3155 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.1225 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.4286 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.4488 estimate D2E/DX2 ! ! A25 A(5,10,11) 113.1102 estimate D2E/DX2 ! ! A26 A(5,10,13) 125.1022 estimate D2E/DX2 ! ! A27 A(11,10,13) 121.7876 estimate D2E/DX2 ! ! A28 A(10,11,12) 105.4411 estimate D2E/DX2 ! ! D1 D(16,1,2,3) -154.6247 estimate D2E/DX2 ! ! D2 D(16,1,2,7) 26.5253 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -33.8752 estimate D2E/DX2 ! ! D4 D(17,1,2,7) 147.2748 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 85.6727 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -93.1773 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -178.5619 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 1.547 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.3164 estimate D2E/DX2 ! ! D10 D(7,2,3,15) -179.5746 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 178.5628 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -1.5407 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.3134 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.5831 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.1378 estimate D2E/DX2 ! ! D16 D(2,3,4,14) -179.9018 estimate D2E/DX2 ! ! D17 D(15,3,4,5) 179.7532 estimate D2E/DX2 ! ! D18 D(15,3,4,14) -0.0109 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.0515 estimate D2E/DX2 ! ! D20 D(3,4,5,10) -179.8568 estimate D2E/DX2 ! ! D21 D(14,4,5,6) 179.7183 estimate D2E/DX2 ! ! D22 D(14,4,5,10) -0.087 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0548 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -179.7072 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 179.8513 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 0.0893 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 179.9273 estimate D2E/DX2 ! ! D28 D(4,5,10,13) -0.1071 estimate D2E/DX2 ! ! D29 D(6,5,10,11) 0.1284 estimate D2E/DX2 ! ! D30 D(6,5,10,13) -179.9061 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.1312 estimate D2E/DX2 ! ! D32 D(5,6,7,8) -179.7653 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 179.8918 estimate D2E/DX2 ! ! D34 D(9,6,7,8) -0.0047 estimate D2E/DX2 ! ! D35 D(5,10,11,12) 179.9734 estimate D2E/DX2 ! ! D36 D(13,10,11,12) 0.0066 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.532160 3 6 0 1.205926 0.000000 2.248504 4 6 0 1.212189 -0.029917 3.638330 5 6 0 0.004078 -0.057809 4.347959 6 6 0 -1.207372 -0.054139 3.643777 7 6 0 -1.202275 -0.024135 2.251736 8 1 0 -2.147201 -0.017634 1.713673 9 1 0 -2.145540 -0.070820 4.187513 10 6 0 0.063870 -0.085897 5.830554 11 8 0 -1.164160 -0.109982 6.413848 12 1 0 -0.995230 -0.127250 7.373899 13 8 0 1.085577 -0.088604 6.488926 14 1 0 2.143528 -0.028404 4.195232 15 1 0 2.149269 0.025561 1.708052 16 9 0 -1.006992 0.477624 -0.384346 17 9 0 0.926117 0.621743 -0.383043 18 9 0 0.084690 -1.119214 -0.373662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532160 0.000000 3 C 2.551476 1.402643 0.000000 4 C 3.835068 2.430277 1.390162 0.000000 5 C 4.348345 2.816395 2.419812 1.401385 0.000000 6 C 3.838983 2.433024 2.788140 2.419688 1.401248 7 C 2.552716 1.401369 2.408324 2.784297 2.418796 8 H 2.747264 2.154931 3.395558 3.871686 3.401335 9 H 4.705701 3.414565 3.872608 3.402589 2.155637 10 C 5.831536 4.299726 3.760685 2.475402 1.484066 11 O 6.519571 5.019785 4.793693 3.654715 2.373899 12 H 7.441846 5.927275 5.579512 4.340120 3.187437 13 O 6.579702 5.075022 4.243054 2.854009 2.398818 14 H 4.711210 3.418695 2.160939 1.085143 2.145096 15 H 2.745442 2.156606 1.087492 2.146433 3.402632 16 F 1.178932 2.217014 3.472323 4.622151 4.868640 17 F 1.179397 2.216362 2.718436 4.083863 4.867682 18 F 1.182978 2.211780 3.063587 4.307424 4.840122 6 7 8 9 10 6 C 0.000000 7 C 1.392374 0.000000 8 H 2.147071 1.087400 0.000000 9 H 1.084475 2.153872 2.474413 0.000000 10 C 2.529636 3.796693 4.673564 2.753416 0.000000 11 O 2.770970 4.163172 4.802764 2.433353 1.359731 12 H 3.736865 5.127383 5.777302 3.388134 1.872249 13 O 3.654268 4.815828 5.767055 3.966980 1.215461 14 H 3.396071 3.869315 4.956673 4.289285 2.646235 15 H 3.875619 3.395719 4.296691 4.960081 4.621292 16 F 4.068009 2.690506 2.438655 4.743309 6.331609 17 F 4.606937 3.448081 3.774957 5.550198 6.312924 18 F 4.352428 3.122209 3.248351 5.184339 6.289712 11 12 13 14 15 11 O 0.000000 12 H 0.974954 0.000000 13 O 2.251090 2.261510 0.000000 14 H 3.983680 4.468277 2.526641 0.000000 15 H 5.756883 6.481748 4.899105 2.487773 0.000000 16 F 6.825351 7.781798 7.207032 5.581611 3.813722 17 F 7.148594 8.026376 6.910425 4.781777 2.494837 18 F 6.974845 7.885108 7.011351 5.128692 3.147464 16 17 18 16 F 0.000000 17 F 1.938474 0.000000 18 F 1.934367 1.933654 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.636590 0.013329 0.001274 2 6 0 -1.104657 -0.001477 -0.020565 3 6 0 -0.399898 -1.214208 -0.018462 4 6 0 0.990092 -1.233599 -0.008296 5 6 0 1.711515 -0.032183 -0.002859 6 6 0 1.018916 1.185917 -0.008861 7 6 0 -0.373398 1.193970 -0.018967 8 1 0 -0.902480 2.143938 -0.027446 9 1 0 1.571741 2.118907 -0.009512 10 6 0 3.193724 -0.106013 0.004703 11 8 0 3.788966 1.116503 0.007931 12 1 0 4.747515 0.938486 0.013237 13 8 0 3.842312 -1.133955 0.008458 14 1 0 1.538025 -2.170245 -0.008237 15 1 0 -0.949616 -2.152494 -0.026683 16 9 0 -3.018148 1.019126 -0.481080 17 9 0 -3.037314 -0.915259 -0.605457 18 9 0 -2.994941 -0.056467 1.126507 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5114779 0.3795371 0.3457204 Standard basis: 6-31G(d) (6D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 384 primitive gaussians, 205 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 803.6725394945 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 205 RedAO= T EigKep= 4.09D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=227451593. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -757.749011890 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.74071 -24.73980 -24.73474 -19.19938 -19.14074 Alpha occ. eigenvalues -- -10.41689 -10.32513 -10.21365 -10.20865 -10.20638 Alpha occ. eigenvalues -- -10.20601 -10.20553 -10.20447 -1.43884 -1.30203 Alpha occ. eigenvalues -- -1.29639 -1.10716 -1.01523 -0.87454 -0.79552 Alpha occ. eigenvalues -- -0.76103 -0.72111 -0.68928 -0.65438 -0.64986 Alpha occ. eigenvalues -- -0.63231 -0.61652 -0.58016 -0.52934 -0.50781 Alpha occ. eigenvalues -- -0.50658 -0.48944 -0.47051 -0.45901 -0.45570 Alpha occ. eigenvalues -- -0.44991 -0.44423 -0.43384 -0.42955 -0.41493 Alpha occ. eigenvalues -- -0.39484 -0.37400 -0.35530 -0.33949 -0.32171 Alpha occ. eigenvalues -- -0.28058 -0.26713 -0.26581 Alpha virt. eigenvalues -- -0.05481 -0.01460 0.05100 0.07281 0.10572 Alpha virt. eigenvalues -- 0.13807 0.16151 0.16737 0.18344 0.22898 Alpha virt. eigenvalues -- 0.24665 0.25960 0.26863 0.27959 0.30989 Alpha virt. eigenvalues -- 0.32902 0.34578 0.36166 0.38983 0.43121 Alpha virt. eigenvalues -- 0.46700 0.49779 0.51711 0.52845 0.53869 Alpha virt. eigenvalues -- 0.54907 0.55577 0.57166 0.57781 0.58177 Alpha virt. eigenvalues -- 0.59057 0.60370 0.61036 0.62504 0.64153 Alpha virt. eigenvalues -- 0.68226 0.68895 0.70801 0.71503 0.74469 Alpha virt. eigenvalues -- 0.77846 0.79169 0.80273 0.81634 0.82729 Alpha virt. eigenvalues -- 0.84031 0.87750 0.90454 0.91747 0.92386 Alpha virt. eigenvalues -- 0.95933 0.97544 0.97882 1.02031 1.03579 Alpha virt. eigenvalues -- 1.06003 1.06482 1.08322 1.10684 1.14169 Alpha virt. eigenvalues -- 1.14370 1.16523 1.18306 1.22773 1.25588 Alpha virt. eigenvalues -- 1.29478 1.29903 1.32044 1.32482 1.33075 Alpha virt. eigenvalues -- 1.33862 1.36889 1.38254 1.39527 1.40098 Alpha virt. eigenvalues -- 1.43838 1.45389 1.46355 1.48573 1.49660 Alpha virt. eigenvalues -- 1.51945 1.59465 1.64470 1.65592 1.66973 Alpha virt. eigenvalues -- 1.68843 1.70856 1.73631 1.76714 1.77313 Alpha virt. eigenvalues -- 1.79283 1.82288 1.85495 1.85883 1.87028 Alpha virt. eigenvalues -- 1.88738 1.89403 1.90868 1.92723 1.97155 Alpha virt. eigenvalues -- 1.99380 2.02294 2.03907 2.07732 2.08293 Alpha virt. eigenvalues -- 2.11376 2.11955 2.12466 2.13918 2.15903 Alpha virt. eigenvalues -- 2.18125 2.23086 2.23477 2.24617 2.26482 Alpha virt. eigenvalues -- 2.29888 2.30795 2.32159 2.38424 2.46540 Alpha virt. eigenvalues -- 2.47463 2.51400 2.53237 2.58366 2.59815 Alpha virt. eigenvalues -- 2.62611 2.68129 2.70814 2.75749 2.76323 Alpha virt. eigenvalues -- 2.78131 2.81080 2.84268 2.93587 2.96896 Alpha virt. eigenvalues -- 2.97816 2.98707 3.07694 3.10089 3.18685 Alpha virt. eigenvalues -- 3.23204 3.29197 3.32958 3.42611 3.85657 Alpha virt. eigenvalues -- 4.06795 4.09886 4.10327 4.20624 4.29743 Alpha virt. eigenvalues -- 4.33052 4.43536 4.51120 4.71332 4.95643 Alpha virt. eigenvalues -- 5.13471 6.20251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.918923 0.344696 -0.016542 0.003011 0.000030 0.003090 2 C 0.344696 5.209725 0.475543 -0.020254 -0.031638 -0.023349 3 C -0.016542 0.475543 5.039644 0.458676 -0.021479 -0.042794 4 C 0.003011 -0.020254 0.458676 5.028816 0.513401 -0.070605 5 C 0.000030 -0.031638 -0.021479 0.513401 4.928183 0.495693 6 C 0.003090 -0.023349 -0.042794 -0.070605 0.495693 5.031152 7 C -0.019010 0.486925 -0.049372 -0.044591 -0.015906 0.469866 8 H -0.004532 -0.049401 0.005014 0.000748 0.003228 -0.035053 9 H -0.000061 0.003941 0.000349 0.005539 -0.034430 0.358177 10 C 0.000000 0.000045 0.008238 -0.046867 0.296147 -0.036461 11 O 0.000000 0.000001 -0.000057 0.004520 -0.089751 0.000879 12 H 0.000000 0.000001 0.000002 -0.000276 0.011262 -0.000507 13 O 0.000000 -0.000011 0.000888 0.001695 -0.091639 0.004010 14 H -0.000058 0.003885 -0.041434 0.357281 -0.040412 0.005634 15 H -0.003519 -0.049920 0.356950 -0.035359 0.003245 0.000791 16 F 0.396915 -0.088667 0.003571 -0.000035 -0.000017 0.000718 17 F 0.392917 -0.088915 0.008000 0.000661 -0.000016 -0.000036 18 F 0.388638 -0.086732 0.000746 0.000050 -0.000013 0.000013 7 8 9 10 11 12 1 C -0.019010 -0.004532 -0.000061 0.000000 0.000000 0.000000 2 C 0.486925 -0.049401 0.003941 0.000045 0.000001 0.000001 3 C -0.049372 0.005014 0.000349 0.008238 -0.000057 0.000002 4 C -0.044591 0.000748 0.005539 -0.046867 0.004520 -0.000276 5 C -0.015906 0.003228 -0.034430 0.296147 -0.089751 0.011262 6 C 0.469866 -0.035053 0.358177 -0.036461 0.000879 -0.000507 7 C 5.023228 0.356298 -0.043350 0.005320 0.000306 0.000010 8 H 0.356298 0.577442 -0.004827 -0.000138 -0.000002 0.000000 9 H -0.043350 -0.004827 0.553164 -0.010770 0.008683 -0.000269 10 C 0.005320 -0.000138 -0.010770 4.415748 0.277218 -0.009178 11 O 0.000306 -0.000002 0.008683 0.277218 8.256836 0.220190 12 H 0.000010 0.000000 -0.000269 -0.009178 0.220190 0.354448 13 O -0.000062 0.000000 0.000089 0.571884 -0.095603 0.011328 14 H 0.000354 0.000018 -0.000161 -0.009928 0.000308 -0.000030 15 H 0.004949 -0.000179 0.000018 -0.000167 0.000000 0.000000 16 F 0.008097 0.006428 0.000002 0.000000 0.000000 0.000000 17 F 0.003297 0.000160 0.000000 0.000000 0.000000 0.000000 18 F 0.000222 0.000290 0.000001 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000058 -0.003519 0.396915 0.392917 0.388638 2 C -0.000011 0.003885 -0.049920 -0.088667 -0.088915 -0.086732 3 C 0.000888 -0.041434 0.356950 0.003571 0.008000 0.000746 4 C 0.001695 0.357281 -0.035359 -0.000035 0.000661 0.000050 5 C -0.091639 -0.040412 0.003245 -0.000017 -0.000016 -0.000013 6 C 0.004010 0.005634 0.000791 0.000718 -0.000036 0.000013 7 C -0.000062 0.000354 0.004949 0.008097 0.003297 0.000222 8 H 0.000000 0.000018 -0.000179 0.006428 0.000160 0.000290 9 H 0.000089 -0.000161 0.000018 0.000002 0.000000 0.000001 10 C 0.571884 -0.009928 -0.000167 0.000000 0.000000 0.000000 11 O -0.095603 0.000308 0.000000 0.000000 0.000000 0.000000 12 H 0.011328 -0.000030 0.000000 0.000000 0.000000 0.000000 13 O 8.057553 0.012681 0.000001 0.000000 0.000000 0.000000 14 H 0.012681 0.548359 -0.004539 0.000000 0.000002 0.000001 15 H 0.000001 -0.004539 0.576131 0.000137 0.005343 0.000336 16 F 0.000000 0.000000 0.000137 8.946619 -0.065836 -0.070446 17 F 0.000000 0.000002 0.005343 -0.065836 8.953777 -0.070934 18 F 0.000000 0.000001 0.000336 -0.070446 -0.070934 8.973321 Mulliken charges: 1 1 C 0.595503 2 C -0.085875 3 C -0.185944 4 C -0.156411 5 C 0.074113 6 C -0.161219 7 C -0.186582 8 H 0.144505 9 H 0.163905 10 C 0.538908 11 O -0.583529 12 H 0.413019 13 O -0.472813 14 H 0.168040 15 H 0.145782 16 F -0.137488 17 F -0.138422 18 F -0.135493 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.595503 2 C -0.085875 3 C -0.040162 4 C 0.011629 5 C 0.074113 6 C 0.002686 7 C -0.042077 10 C 0.538908 11 O -0.170510 13 O -0.472813 16 F -0.137488 17 F -0.138422 18 F -0.135493 Electronic spatial extent (au): = 2860.5875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5708 Y= 1.3224 Z= -0.0497 Tot= 1.4412 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.0960 YY= -67.9765 ZZ= -71.4517 XY= 7.2039 XZ= 0.1678 YZ= 0.0195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0788 YY= 1.1982 ZZ= -2.2770 XY= 7.2039 XZ= 0.1678 YZ= 0.0195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.2778 YYY= 1.5954 ZZZ= -0.2032 XYY= -24.1879 XXY= 37.3091 XXZ= -0.1845 XZZ= -12.2215 YZZ= 0.1770 YYZ= 0.6342 XYZ= 0.1233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2310.8226 YYYY= -425.2310 ZZZZ= -111.8457 XXXY= 188.5288 XXXZ= 2.0399 YYYX= 8.6831 YYYZ= 0.0463 ZZZX= 1.6444 ZZZY= -0.0038 XXYY= -543.0770 XXZZ= -449.8218 YYZZ= -98.2605 XXYZ= 0.5186 YYXZ= -1.8403 ZZXY= -0.6445 N-N= 8.036725394945D+02 E-N=-3.389848599853D+03 KE= 7.534180772402D+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 0.000419034 -0.003216210 0.240005251 2 6 -0.000437515 0.001775993 0.033469225 3 6 0.000202992 -0.000704059 -0.003918470 4 6 -0.000245712 -0.000128617 0.000667633 5 6 0.000036235 0.000154490 -0.002174316 6 6 0.000314555 -0.000102851 0.000671870 7 6 -0.000151438 -0.000694752 -0.003797632 8 1 0.000196537 0.000271530 0.000736095 9 1 0.000055671 -0.000020190 -0.000138296 10 6 -0.000249502 -0.000078760 0.002577283 11 8 0.000663421 0.000029274 -0.000758509 12 1 -0.000132285 -0.000005057 0.000124924 13 8 -0.000348493 0.000025232 -0.000963807 14 1 -0.000032422 -0.000017198 -0.000144514 15 1 -0.000089029 0.000308960 0.000642602 16 9 -0.231589355 0.111170994 -0.090953022 17 9 0.212391494 0.144127722 -0.090207480 18 9 0.018995812 -0.252896502 -0.085838838 ------------------------------------------------------------------- Cartesian Forces: Max 0.252896502 RMS 0.071847891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.272504650 RMS 0.051885073 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00341 0.00977 0.01359 0.01372 0.01743 Eigenvalues --- 0.02066 0.02100 0.02112 0.02134 0.02138 Eigenvalues --- 0.02151 0.02164 0.02224 0.11432 0.11590 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22965 0.23998 0.24995 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.29225 0.34108 0.35104 0.35115 0.35380 Eigenvalues --- 0.35459 0.41643 0.41961 0.45299 0.45393 Eigenvalues --- 0.46072 0.47120 0.52378 0.53002 0.97423 Eigenvalues --- 1.13864 1.15896 1.16164 RFO step: Lambda=-1.68194348D-01 EMin= 3.40529659D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.03549831 RMS(Int)= 0.00008808 Iteration 2 RMS(Cart)= 0.00013597 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89536 0.02699 0.00000 0.04883 0.04883 2.94419 R2 2.22786 0.27250 0.00000 0.17066 0.17066 2.39852 R3 2.22874 0.27206 0.00000 0.17072 0.17072 2.39946 R4 2.23550 0.26774 0.00000 0.17063 0.17063 2.40613 R5 2.65061 -0.00197 0.00000 -0.00270 -0.00270 2.64791 R6 2.64820 -0.00203 0.00000 -0.00277 -0.00277 2.64543 R7 2.62703 -0.00009 0.00000 -0.00011 -0.00011 2.62691 R8 2.05506 -0.00039 0.00000 -0.00062 -0.00062 2.05444 R9 2.64823 -0.00020 0.00000 -0.00021 -0.00021 2.64802 R10 2.05062 -0.00010 0.00000 -0.00016 -0.00016 2.05046 R11 2.64798 -0.00021 0.00000 -0.00022 -0.00023 2.64775 R12 2.80448 0.00098 0.00000 0.00160 0.00160 2.80608 R13 2.63121 -0.00005 0.00000 -0.00007 -0.00007 2.63114 R14 2.04936 -0.00012 0.00000 -0.00019 -0.00019 2.04917 R15 2.05489 -0.00053 0.00000 -0.00086 -0.00086 2.05403 R16 2.56952 -0.00075 0.00000 -0.00090 -0.00090 2.56862 R17 2.29689 -0.00081 0.00000 -0.00059 -0.00059 2.29629 R18 1.84240 0.00010 0.00000 0.00012 0.00012 1.84252 A1 1.90288 0.00260 0.00000 0.00500 0.00499 1.90787 A2 1.90157 0.00211 0.00000 0.00404 0.00403 1.90560 A3 1.89217 0.00159 0.00000 0.00352 0.00351 1.89568 A4 1.92972 -0.00326 0.00000 -0.00721 -0.00721 1.92251 A5 1.91928 -0.00158 0.00000 -0.00279 -0.00281 1.91647 A6 1.91766 -0.00130 0.00000 -0.00222 -0.00223 1.91544 A7 2.10681 -0.00191 0.00000 -0.00377 -0.00377 2.10303 A8 2.11003 -0.00090 0.00000 -0.00175 -0.00176 2.10828 A9 2.06618 0.00280 0.00000 0.00549 0.00550 2.07167 A10 2.11117 -0.00135 0.00000 -0.00289 -0.00289 2.10829 A11 2.08516 0.00120 0.00000 0.00277 0.00277 2.08793 A12 2.08685 0.00015 0.00000 0.00012 0.00012 2.08696 A13 2.09763 -0.00036 0.00000 -0.00060 -0.00060 2.09703 A14 2.11404 0.00007 0.00000 0.00002 0.00002 2.11406 A15 2.07150 0.00029 0.00000 0.00058 0.00058 2.07208 A16 2.08379 0.00062 0.00000 0.00148 0.00148 2.08527 A17 2.06181 -0.00029 0.00000 -0.00071 -0.00071 2.06110 A18 2.13758 -0.00032 0.00000 -0.00077 -0.00077 2.13681 A19 2.09360 -0.00029 0.00000 -0.00045 -0.00045 2.09315 A20 2.08968 0.00024 0.00000 0.00046 0.00046 2.09014 A21 2.09990 0.00005 0.00000 -0.00001 -0.00001 2.09989 A22 2.11399 -0.00142 0.00000 -0.00304 -0.00304 2.11095 A23 2.08442 0.00126 0.00000 0.00292 0.00292 2.08734 A24 2.08477 0.00016 0.00000 0.00012 0.00012 2.08490 A25 1.97415 -0.00030 0.00000 -0.00060 -0.00060 1.97355 A26 2.18344 -0.00056 0.00000 -0.00112 -0.00112 2.18232 A27 2.12560 0.00086 0.00000 0.00172 0.00172 2.12732 A28 1.84029 0.00028 0.00000 0.00071 0.00071 1.84100 D1 -2.69871 0.00039 0.00000 0.00086 0.00086 -2.69785 D2 0.46295 0.00076 0.00000 0.00262 0.00262 0.46558 D3 -0.59123 -0.00073 0.00000 -0.00246 -0.00246 -0.59369 D4 2.57043 -0.00036 0.00000 -0.00069 -0.00070 2.56973 D5 1.49527 -0.00015 0.00000 -0.00074 -0.00074 1.49453 D6 -1.62625 0.00022 0.00000 0.00102 0.00102 -1.62523 D7 -3.11649 0.00031 0.00000 0.00140 0.00140 -3.11509 D8 0.02700 0.00042 0.00000 0.00188 0.00188 0.02888 D9 0.00552 -0.00009 0.00000 -0.00040 -0.00040 0.00512 D10 -3.13417 0.00002 0.00000 0.00008 0.00008 -3.13409 D11 3.11651 -0.00032 0.00000 -0.00142 -0.00142 3.11508 D12 -0.02689 -0.00041 0.00000 -0.00182 -0.00182 -0.02871 D13 -0.00547 0.00009 0.00000 0.00041 0.00041 -0.00506 D14 3.13432 0.00000 0.00000 0.00001 0.00001 3.13433 D15 -0.00240 0.00004 0.00000 0.00016 0.00016 -0.00225 D16 -3.13988 0.00005 0.00000 0.00020 0.00020 -3.13968 D17 3.13728 -0.00007 0.00000 -0.00032 -0.00032 3.13696 D18 -0.00019 -0.00006 0.00000 -0.00028 -0.00028 -0.00047 D19 -0.00090 0.00003 0.00000 0.00011 0.00011 -0.00079 D20 -3.13909 0.00001 0.00000 0.00002 0.00002 -3.13907 D21 3.13668 0.00002 0.00000 0.00007 0.00007 3.13675 D22 -0.00152 0.00000 0.00000 -0.00001 -0.00001 -0.00153 D23 0.00096 -0.00002 0.00000 -0.00011 -0.00011 0.00085 D24 -3.13648 -0.00003 0.00000 -0.00011 -0.00011 -3.13659 D25 3.13900 0.00000 0.00000 -0.00001 -0.00001 3.13898 D26 0.00156 0.00000 0.00000 -0.00002 -0.00002 0.00154 D27 3.14032 0.00001 0.00000 0.00003 0.00003 3.14036 D28 -0.00187 0.00002 0.00000 0.00008 0.00008 -0.00179 D29 0.00224 -0.00002 0.00000 -0.00007 -0.00007 0.00218 D30 -3.13995 0.00000 0.00000 -0.00002 -0.00002 -3.13997 D31 0.00229 -0.00004 0.00000 -0.00017 -0.00017 0.00212 D32 -3.13750 0.00005 0.00000 0.00022 0.00022 -3.13727 D33 3.13970 -0.00004 0.00000 -0.00017 -0.00017 3.13954 D34 -0.00008 0.00005 0.00000 0.00023 0.00023 0.00014 D35 3.14113 0.00000 0.00000 0.00002 0.00002 3.14115 D36 0.00012 -0.00001 0.00000 -0.00003 -0.00003 0.00009 Item Value Threshold Converged? Maximum Force 0.272505 0.000450 NO RMS Force 0.051885 0.000300 NO Maximum Displacement 0.160484 0.001800 NO RMS Displacement 0.035517 0.001200 NO Predicted change in Energy=-8.931825D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000667 -0.000521 -0.011266 2 6 0 -0.000691 0.000937 1.546731 3 6 0 1.206080 0.000526 2.258847 4 6 0 1.212354 -0.029821 3.648605 5 6 0 0.003923 -0.057818 4.357459 6 6 0 -1.208051 -0.053996 3.654417 7 6 0 -1.203570 -0.023572 2.262419 8 1 0 -2.148276 -0.016733 1.724889 9 1 0 -2.145899 -0.070877 4.198501 10 6 0 0.063931 -0.086353 5.840883 11 8 0 -1.163946 -0.110538 6.423386 12 1 0 -0.996140 -0.128094 7.383694 13 8 0 1.086193 -0.089214 6.497809 14 1 0 2.143614 -0.028524 4.205472 15 1 0 2.149065 0.026471 1.718454 16 9 0 -1.080318 0.514301 -0.432459 17 9 0 0.995653 0.669087 -0.428244 18 9 0 0.091885 -1.204138 -0.416484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557998 0.000000 3 C 2.570298 1.401215 0.000000 4 C 3.855346 2.426993 1.390103 0.000000 5 C 4.369102 2.811346 2.419247 1.401272 0.000000 6 C 3.860193 2.429625 2.789016 2.420532 1.401129 7 C 2.573006 1.399903 2.409772 2.785361 2.418348 8 H 2.762689 2.155035 3.396632 3.872297 3.400599 9 H 4.725975 3.411592 3.873386 3.403224 2.155730 10 C 5.853120 4.295525 3.760722 2.475511 1.484911 11 O 6.540120 5.014714 4.792989 3.654139 2.373764 12 H 7.462931 5.922644 5.579460 4.340276 3.187972 13 O 6.599567 5.069775 4.241606 2.852615 2.398623 14 H 4.730104 3.415819 2.160825 1.085057 2.145283 15 H 2.758309 2.156754 1.087161 2.146178 3.401924 16 F 1.269242 2.312213 3.568572 4.712482 4.944311 17 F 1.269741 2.310768 2.776997 4.141995 4.941141 18 F 1.273271 2.305426 3.138478 4.377147 4.910430 6 7 8 9 10 6 C 0.000000 7 C 1.392338 0.000000 8 H 2.146740 1.086947 0.000000 9 H 1.084376 2.153750 2.474206 0.000000 10 C 2.529746 3.796828 4.673340 2.753362 0.000000 11 O 2.769897 4.162065 4.801414 2.432266 1.359256 12 H 3.736028 5.126540 5.775976 3.386838 1.872368 13 O 3.653720 4.815169 5.766092 3.966557 1.215147 14 H 3.396758 3.870287 4.957192 4.289728 2.646317 15 H 3.876165 3.396846 4.297563 4.960527 4.621140 16 F 4.128176 2.750793 2.465092 4.787869 6.405069 17 F 4.695453 3.543448 3.871772 5.641247 6.382848 18 F 4.425483 3.201322 3.318695 5.252623 6.356482 11 12 13 14 15 11 O 0.000000 12 H 0.975017 0.000000 13 O 2.251471 2.263276 0.000000 14 H 3.983193 4.468676 2.525199 0.000000 15 H 5.755971 6.481601 4.897480 2.487632 0.000000 16 F 6.884768 7.842959 7.286056 5.674399 3.910667 17 F 7.226100 8.101180 6.968029 4.824500 2.520243 18 F 7.039666 7.948865 7.073836 5.191738 3.210039 16 17 18 16 F 0.000000 17 F 2.081738 0.000000 18 F 2.080229 2.079882 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.641240 0.013034 0.001850 2 6 0 -1.083484 -0.000719 -0.021875 3 6 0 -0.382986 -1.214269 -0.019343 4 6 0 1.006940 -1.233704 -0.008787 5 6 0 1.727626 -0.031979 -0.003229 6 6 0 1.036203 1.186651 -0.009354 7 6 0 -0.356069 1.195353 -0.019845 8 1 0 -0.884599 2.145108 -0.028629 9 1 0 1.589401 2.119305 -0.009800 10 6 0 3.210667 -0.106068 0.004725 11 8 0 3.805151 1.116287 0.008078 12 1 0 4.763967 0.939368 0.013624 13 8 0 3.857779 -1.134568 0.008615 14 1 0 1.554817 -2.170283 -0.008552 15 1 0 -0.932673 -2.152186 -0.027960 16 9 0 -3.059456 1.092823 -0.517888 17 9 0 -3.077283 -0.984543 -0.651564 18 9 0 -3.029960 -0.062154 1.211999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3795394 0.3724639 0.3398514 Standard basis: 6-31G(d) (6D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 384 primitive gaussians, 205 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 788.9765091843 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 205 RedAO= T EigKep= 4.12D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Initial guess from the checkpoint file: "/scratch/webmo-13362/379173/Gau-6666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000054 -0.000033 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=227451593. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -757.837444086 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0074 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 0.000044856 -0.001900333 0.118036030 2 6 -0.000196077 0.001599573 0.002292783 3 6 0.002034643 -0.000534684 -0.005275266 4 6 -0.000961192 -0.000080260 0.000695361 5 6 0.000053179 0.000124536 -0.002083780 6 6 0.000997800 -0.000034439 0.000645275 7 6 -0.002005402 -0.000592320 -0.005173439 8 1 0.000523394 0.000238779 0.000407747 9 1 0.000049785 -0.000023763 -0.000296337 10 6 -0.000356341 -0.000098336 0.002780611 11 8 0.000839781 0.000033049 -0.000828157 12 1 -0.000191240 -0.000005561 0.000141941 13 8 -0.000353540 0.000029540 -0.001045003 14 1 -0.000026589 -0.000022896 -0.000285852 15 1 -0.000443665 0.000249280 0.000420468 16 9 -0.074015623 0.035081423 -0.037589098 17 9 0.067904312 0.045399608 -0.037127631 18 9 0.006101918 -0.079463195 -0.035715653 ------------------------------------------------------------------- Cartesian Forces: Max 0.118036030 RMS 0.026466601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089740018 RMS 0.017227377 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.84D-02 DEPred=-8.93D-02 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0014D-01 Trust test= 9.90D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00977 0.01363 0.01373 0.01744 Eigenvalues --- 0.02066 0.02100 0.02112 0.02134 0.02138 Eigenvalues --- 0.02151 0.02164 0.02224 0.11362 0.11512 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22955 0.23969 0.24733 0.24994 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25002 Eigenvalues --- 0.29696 0.34107 0.35104 0.35115 0.35380 Eigenvalues --- 0.35459 0.41621 0.41973 0.45296 0.45390 Eigenvalues --- 0.46070 0.47120 0.52377 0.53001 0.97418 Eigenvalues --- 1.07188 1.14610 1.16035 RFO step: Lambda=-1.01615199D-02 EMin= 3.40529714D-03 Quartic linear search produced a step of 0.85973. Iteration 1 RMS(Cart)= 0.03641104 RMS(Int)= 0.00153853 Iteration 2 RMS(Cart)= 0.00182610 RMS(Int)= 0.00076691 Iteration 3 RMS(Cart)= 0.00000929 RMS(Int)= 0.00076688 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94419 -0.00760 0.04198 -0.05608 -0.01410 2.93009 R2 2.39852 0.08974 0.14672 0.01055 0.15727 2.55579 R3 2.39946 0.08935 0.14678 0.01028 0.15706 2.55652 R4 2.40613 0.08692 0.14669 0.00955 0.15625 2.56238 R5 2.64791 -0.00238 -0.00232 -0.00854 -0.01076 2.63715 R6 2.64543 -0.00250 -0.00238 -0.00897 -0.01126 2.63417 R7 2.62691 -0.00011 -0.00010 -0.00037 -0.00046 2.62645 R8 2.05444 -0.00059 -0.00054 -0.00283 -0.00336 2.05107 R9 2.64802 0.00011 -0.00018 0.00078 0.00050 2.64852 R10 2.05046 -0.00017 -0.00014 -0.00081 -0.00095 2.04951 R11 2.64775 0.00010 -0.00019 0.00074 0.00045 2.64820 R12 2.80608 0.00105 0.00137 0.00506 0.00643 2.81251 R13 2.63114 -0.00017 -0.00006 -0.00065 -0.00071 2.63043 R14 2.04917 -0.00019 -0.00016 -0.00091 -0.00108 2.04810 R15 2.05403 -0.00066 -0.00074 -0.00310 -0.00383 2.05020 R16 2.56862 -0.00088 -0.00077 -0.00254 -0.00331 2.56531 R17 2.29629 -0.00086 -0.00051 -0.00120 -0.00171 2.29459 R18 1.84252 0.00011 0.00010 0.00030 0.00041 1.84292 A1 1.90787 0.01004 0.00429 0.07134 0.07273 1.98060 A2 1.90560 0.00995 0.00346 0.07027 0.07092 1.97652 A3 1.89568 0.01054 0.00302 0.07577 0.07574 1.97142 A4 1.92251 -0.00986 -0.00620 -0.07133 -0.07989 1.84262 A5 1.91647 -0.01006 -0.00241 -0.07061 -0.07580 1.84067 A6 1.91544 -0.01011 -0.00191 -0.07190 -0.07645 1.83899 A7 2.10303 -0.00255 -0.00324 -0.01827 -0.02188 2.08115 A8 2.10828 -0.00233 -0.00151 -0.01682 -0.01870 2.08958 A9 2.07167 0.00487 0.00473 0.03431 0.03895 2.11063 A10 2.10829 -0.00265 -0.00248 -0.02088 -0.02322 2.08506 A11 2.08793 0.00147 0.00238 0.01258 0.01488 2.10281 A12 2.08696 0.00118 0.00010 0.00828 0.00829 2.09526 A13 2.09703 -0.00022 -0.00051 -0.00014 -0.00070 2.09633 A14 2.11406 -0.00013 0.00002 -0.00262 -0.00258 2.11149 A15 2.07208 0.00034 0.00050 0.00276 0.00328 2.07536 A16 2.08527 0.00081 0.00127 0.00757 0.00869 2.09396 A17 2.06110 -0.00040 -0.00061 -0.00370 -0.00424 2.05686 A18 2.13681 -0.00042 -0.00066 -0.00386 -0.00445 2.13237 A19 2.09315 -0.00017 -0.00039 0.00011 -0.00033 2.09282 A20 2.09014 0.00033 0.00040 0.00265 0.00307 2.09321 A21 2.09989 -0.00015 -0.00001 -0.00275 -0.00274 2.09715 A22 2.11095 -0.00264 -0.00261 -0.02092 -0.02340 2.08755 A23 2.08734 0.00141 0.00251 0.01203 0.01446 2.10180 A24 2.08490 0.00123 0.00010 0.00888 0.00890 2.09380 A25 1.97355 -0.00033 -0.00051 -0.00232 -0.00283 1.97072 A26 2.18232 -0.00062 -0.00097 -0.00438 -0.00535 2.17697 A27 2.12732 0.00095 0.00148 0.00670 0.00818 2.13550 A28 1.84100 0.00040 0.00061 0.00463 0.00524 1.84624 D1 -2.69785 -0.00018 0.00074 -0.01762 -0.01629 -2.71414 D2 0.46558 0.00009 0.00225 0.02434 0.02632 0.49189 D3 -0.59369 -0.00002 -0.00211 -0.01825 -0.02004 -0.61374 D4 2.56973 0.00026 -0.00060 0.02371 0.02256 2.59229 D5 1.49453 -0.00019 -0.00064 -0.01923 -0.01948 1.47505 D6 -1.62523 0.00009 0.00088 0.02273 0.02312 -1.60211 D7 -3.11509 0.00028 0.00121 0.03091 0.03239 -3.08270 D8 0.02888 0.00037 0.00162 0.03924 0.04115 0.07003 D9 0.00512 -0.00007 -0.00035 -0.01079 -0.01146 -0.00634 D10 -3.13409 0.00001 0.00007 -0.00247 -0.00271 -3.13679 D11 3.11508 -0.00028 -0.00122 -0.03069 -0.03226 3.08282 D12 -0.02871 -0.00036 -0.00156 -0.03833 -0.04024 -0.06895 D13 -0.00506 0.00008 0.00035 0.01116 0.01184 0.00678 D14 3.13433 0.00000 0.00001 0.00352 0.00386 3.13819 D15 -0.00225 0.00004 0.00014 0.00438 0.00449 0.00225 D16 -3.13968 0.00003 0.00017 0.00348 0.00363 -3.13605 D17 3.13696 -0.00004 -0.00028 -0.00393 -0.00422 3.13275 D18 -0.00047 -0.00006 -0.00024 -0.00484 -0.00508 -0.00555 D19 -0.00079 0.00001 0.00010 0.00202 0.00212 0.00133 D20 -3.13907 -0.00001 0.00002 -0.00094 -0.00092 -3.13999 D21 3.13675 0.00002 0.00006 0.00289 0.00295 3.13970 D22 -0.00153 0.00000 -0.00001 -0.00007 -0.00009 -0.00162 D23 0.00085 -0.00001 -0.00009 -0.00167 -0.00175 -0.00090 D24 -3.13659 -0.00003 -0.00009 -0.00333 -0.00342 -3.14001 D25 3.13898 0.00002 -0.00001 0.00142 0.00142 3.14040 D26 0.00154 0.00000 -0.00001 -0.00024 -0.00025 0.00130 D27 3.14036 0.00001 0.00003 0.00131 0.00133 -3.14150 D28 -0.00179 0.00002 0.00007 0.00230 0.00235 0.00056 D29 0.00218 -0.00002 -0.00006 -0.00176 -0.00180 0.00037 D30 -3.13997 -0.00001 -0.00002 -0.00078 -0.00078 -3.14075 D31 0.00212 -0.00005 -0.00014 -0.00510 -0.00523 -0.00310 D32 -3.13727 0.00003 0.00019 0.00253 0.00271 -3.13456 D33 3.13954 -0.00003 -0.00014 -0.00341 -0.00354 3.13600 D34 0.00014 0.00005 0.00019 0.00421 0.00440 0.00454 D35 3.14115 0.00000 0.00001 0.00028 0.00030 3.14144 D36 0.00009 -0.00001 -0.00002 -0.00066 -0.00069 -0.00060 Item Value Threshold Converged? Maximum Force 0.089740 0.000450 NO RMS Force 0.017227 0.000300 NO Maximum Displacement 0.160736 0.001800 NO RMS Displacement 0.036853 0.001200 NO Predicted change in Energy=-7.237752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000948 -0.009444 0.036067 2 6 0 -0.002341 0.026486 1.586184 3 6 0 1.213601 0.015202 2.270902 4 6 0 1.215528 -0.023965 3.660205 5 6 0 0.004144 -0.054545 4.364423 6 6 0 -1.211433 -0.047253 3.667182 7 6 0 -1.213265 -0.008541 2.275759 8 1 0 -2.153865 0.003742 1.735232 9 1 0 -2.147797 -0.069430 4.212497 10 6 0 0.064923 -0.093820 5.850976 11 8 0 -1.162779 -0.121307 6.429608 12 1 0 -1.002289 -0.145672 7.391237 13 8 0 1.090196 -0.100805 6.501480 14 1 0 2.146079 -0.028378 4.217262 15 1 0 2.152197 0.047167 1.726781 16 9 0 -1.115028 0.517160 -0.517516 17 9 0 1.033961 0.671104 -0.511612 18 9 0 0.093697 -1.266578 -0.463553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550537 0.000000 3 C 2.542758 1.395521 0.000000 4 C 3.822276 2.405684 1.389857 0.000000 5 C 4.328592 2.779428 2.418776 1.401538 0.000000 6 C 3.828354 2.407882 2.798980 2.427083 1.401366 7 C 2.547653 1.393944 2.426987 2.795705 2.417999 8 H 2.744186 2.156801 3.409824 3.880606 3.401918 9 H 4.697155 3.392595 3.882776 3.408673 2.157349 10 C 5.815873 4.267019 3.761420 2.475530 1.488314 11 O 6.499549 4.982692 4.791727 3.651768 2.373006 12 H 7.424525 5.893062 5.581566 4.342134 3.191053 13 O 6.557162 5.036861 4.233967 2.845075 2.397636 14 H 4.699397 3.397247 2.158641 1.084553 2.147143 15 H 2.736712 2.159220 1.085381 2.149543 3.403179 16 F 1.352468 2.429895 3.667390 4.814319 5.041103 17 F 1.352854 2.426974 2.864413 4.233219 5.036150 18 F 1.355953 2.425419 3.220929 4.450615 4.978593 6 7 8 9 10 6 C 0.000000 7 C 1.391963 0.000000 8 H 2.150165 1.084919 0.000000 9 H 1.083807 2.151281 2.478352 0.000000 10 C 2.529863 3.797791 4.676739 2.753424 0.000000 11 O 2.763847 4.155686 4.799485 2.426631 1.357506 12 H 3.731221 5.121663 5.773980 3.379703 1.874576 13 O 3.651521 4.813643 5.766453 3.965480 1.214244 14 H 3.402327 3.880080 4.964980 4.294075 2.646604 15 H 3.884338 3.410399 4.306290 4.968131 4.624454 16 F 4.223690 2.844011 2.533310 4.876856 6.505635 17 F 4.797932 3.644363 3.956756 5.743621 6.481256 18 F 4.500343 3.285519 3.391151 5.321926 6.422575 11 12 13 14 15 11 O 0.000000 12 H 0.975234 0.000000 13 O 2.254214 2.274242 0.000000 14 H 3.981413 4.472147 2.517496 0.000000 15 H 5.756216 6.486450 4.893617 2.491633 0.000000 16 F 6.976565 7.937282 7.383170 5.774994 3.991557 17 F 7.323532 8.201735 7.055669 4.907986 2.578790 18 F 7.099721 8.009703 7.131880 5.258843 3.280383 16 17 18 16 F 0.000000 17 F 2.154504 0.000000 18 F 2.155378 2.154303 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.584604 0.012574 0.004895 2 6 0 -1.035168 0.000718 -0.052313 3 6 0 -0.361825 -1.221530 -0.038252 4 6 0 1.027807 -1.236325 -0.018117 5 6 0 1.743740 -0.031472 -0.009313 6 6 0 1.057928 1.190571 -0.019206 7 6 0 -0.333819 1.205296 -0.038857 8 1 0 -0.865594 2.150843 -0.053138 9 1 0 1.612277 2.121863 -0.013876 10 6 0 3.230057 -0.106040 0.010186 11 8 0 3.820533 1.116297 0.017455 12 1 0 4.780855 0.946889 0.030240 13 8 0 3.870925 -1.137353 0.018509 14 1 0 1.576096 -2.172059 -0.012031 15 1 0 -0.915137 -2.155162 -0.053364 16 9 0 -3.134884 1.128527 -0.525209 17 9 0 -3.151314 -1.021837 -0.657714 18 9 0 -3.067675 -0.062988 1.269625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3048767 0.3652336 0.3336673 Standard basis: 6-31G(d) (6D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 384 primitive gaussians, 205 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 778.2173929792 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 205 RedAO= T EigKep= 4.21D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Initial guess from the checkpoint file: "/scratch/webmo-13362/379173/Gau-6666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000361 -0.000511 -0.000040 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=227451593. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -757.855842302 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0082 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 0.000067033 0.000516929 -0.003517661 2 6 0.000363639 -0.002535963 -0.026918769 3 6 0.001881399 0.000746797 0.000250404 4 6 -0.000579099 0.000266281 0.000795745 5 6 -0.000042630 -0.000249605 -0.000554828 6 6 0.000551925 0.000244915 0.000752349 7 6 -0.001898718 0.000600971 0.000158845 8 1 0.000543121 -0.000083631 -0.000881656 9 1 0.000077362 -0.000008203 0.000289102 10 6 -0.000098105 0.000031636 0.001010164 11 8 0.000882860 -0.000012074 -0.000137405 12 1 -0.000071457 0.000000065 0.000018398 13 8 -0.000633860 -0.000031640 -0.000203011 14 1 -0.000102808 -0.000024956 0.000302856 15 1 -0.000670983 -0.000129689 -0.000752409 16 9 -0.003739737 0.000829942 0.009959338 17 9 0.003407528 0.001250532 0.009823465 18 9 0.000062529 -0.001412307 0.009605073 ------------------------------------------------------------------- Cartesian Forces: Max 0.026918769 RMS 0.004465301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025891464 RMS 0.004393244 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.84D-02 DEPred=-7.24D-03 R= 2.54D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 8.4853D-01 1.0450D+00 Trust test= 2.54D+00 RLast= 3.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00977 0.01378 0.01397 0.01747 Eigenvalues --- 0.02066 0.02099 0.02112 0.02134 0.02138 Eigenvalues --- 0.02151 0.02164 0.02224 0.10046 0.10159 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.22000 0.22789 0.23741 0.24948 0.24988 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.28367 Eigenvalues --- 0.30529 0.34094 0.35100 0.35113 0.35380 Eigenvalues --- 0.35459 0.41515 0.42068 0.45287 0.45382 Eigenvalues --- 0.46058 0.47118 0.52377 0.52962 0.61394 Eigenvalues --- 0.97428 1.14571 1.16034 RFO step: Lambda=-4.65203262D-03 EMin= 3.40525687D-03 Quartic linear search produced a step of -0.13886. Iteration 1 RMS(Cart)= 0.03382517 RMS(Int)= 0.00068068 Iteration 2 RMS(Cart)= 0.00087092 RMS(Int)= 0.00012767 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00012767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93009 -0.02589 0.00196 -0.08185 -0.07989 2.85020 R2 2.55579 -0.00067 -0.02184 0.02246 0.00062 2.55642 R3 2.55652 -0.00074 -0.02181 0.02235 0.00054 2.55707 R4 2.56238 -0.00223 -0.02170 0.02098 -0.00071 2.56167 R5 2.63715 0.00085 0.00149 0.00012 0.00165 2.63880 R6 2.63417 0.00087 0.00156 0.00008 0.00168 2.63585 R7 2.62645 0.00114 0.00006 0.00198 0.00205 2.62850 R8 2.05107 -0.00021 0.00047 -0.00095 -0.00048 2.05059 R9 2.64852 -0.00006 -0.00007 -0.00003 -0.00014 2.64839 R10 2.04951 0.00007 0.00013 0.00003 0.00017 2.04968 R11 2.64820 -0.00001 -0.00006 0.00005 -0.00004 2.64816 R12 2.81251 0.00069 -0.00089 0.00253 0.00164 2.81414 R13 2.63043 0.00113 0.00010 0.00195 0.00205 2.63248 R14 2.04810 0.00008 0.00015 0.00005 0.00019 2.04829 R15 2.05020 -0.00003 0.00053 -0.00057 -0.00004 2.05016 R16 2.56531 -0.00078 0.00046 -0.00174 -0.00128 2.56404 R17 2.29459 -0.00064 0.00024 -0.00084 -0.00060 2.29398 R18 1.84292 0.00001 -0.00006 0.00007 0.00001 1.84294 A1 1.98060 -0.01209 -0.01010 -0.03142 -0.04189 1.93871 A2 1.97652 -0.01168 -0.00985 -0.02978 -0.03997 1.93655 A3 1.97142 -0.01048 -0.01052 -0.02791 -0.03886 1.93256 A4 1.84262 0.01427 0.01109 0.04140 0.05223 1.89485 A5 1.84067 0.01226 0.01053 0.02954 0.03963 1.88030 A6 1.83899 0.01210 0.01062 0.02953 0.03976 1.87875 A7 2.08115 0.00037 0.00304 -0.00032 0.00231 2.08346 A8 2.08958 -0.00048 0.00260 -0.00302 -0.00083 2.08874 A9 2.11063 0.00014 -0.00541 0.00595 0.00029 2.11092 A10 2.08506 -0.00037 0.00323 -0.00416 -0.00086 2.08420 A11 2.10281 -0.00082 -0.00207 -0.00305 -0.00516 2.09765 A12 2.09526 0.00119 -0.00115 0.00726 0.00607 2.10133 A13 2.09633 0.00020 0.00010 0.00051 0.00062 2.09695 A14 2.11149 0.00022 0.00036 0.00117 0.00153 2.11301 A15 2.07536 -0.00042 -0.00046 -0.00168 -0.00214 2.07322 A16 2.09396 0.00021 -0.00121 0.00143 0.00019 2.09415 A17 2.05686 -0.00020 0.00059 -0.00104 -0.00044 2.05641 A18 2.13237 0.00000 0.00062 -0.00039 0.00024 2.13260 A19 2.09282 0.00015 0.00005 0.00034 0.00039 2.09322 A20 2.09321 -0.00037 -0.00043 -0.00145 -0.00188 2.09133 A21 2.09715 0.00022 0.00038 0.00111 0.00148 2.09863 A22 2.08755 -0.00033 0.00325 -0.00399 -0.00067 2.08688 A23 2.10180 -0.00089 -0.00201 -0.00347 -0.00552 2.09628 A24 2.09380 0.00122 -0.00124 0.00750 0.00623 2.10003 A25 1.97072 0.00018 0.00039 0.00030 0.00069 1.97141 A26 2.17697 0.00011 0.00074 -0.00023 0.00051 2.17748 A27 2.13550 -0.00029 -0.00114 -0.00007 -0.00121 2.13429 A28 1.84624 0.00014 -0.00073 0.00116 0.00043 1.84668 D1 -2.71414 -0.00029 0.00226 0.01552 0.01780 -2.69633 D2 0.49189 -0.00076 -0.00365 -0.03057 -0.03411 0.45779 D3 -0.61374 0.00071 0.00278 0.02426 0.02694 -0.58680 D4 2.59229 0.00024 -0.00313 -0.02184 -0.02497 2.56732 D5 1.47505 0.00032 0.00271 0.02066 0.02329 1.49834 D6 -1.60211 -0.00015 -0.00321 -0.02544 -0.02862 -1.63072 D7 -3.08270 -0.00029 -0.00450 -0.03013 -0.03472 -3.11742 D8 0.07003 -0.00035 -0.00571 -0.03602 -0.04180 0.02824 D9 -0.00634 0.00016 0.00159 0.01619 0.01783 0.01148 D10 -3.13679 0.00010 0.00038 0.01030 0.01075 -3.12604 D11 3.08282 0.00032 0.00448 0.03036 0.03486 3.11768 D12 -0.06895 0.00036 0.00559 0.03517 0.04076 -0.02820 D13 0.00678 -0.00016 -0.00164 -0.01629 -0.01796 -0.01119 D14 3.13819 -0.00012 -0.00054 -0.01148 -0.01206 3.12612 D15 0.00225 -0.00002 -0.00062 -0.00505 -0.00567 -0.00343 D16 -3.13605 -0.00007 -0.00050 -0.00548 -0.00598 3.14115 D17 3.13275 0.00002 0.00059 0.00075 0.00134 3.13409 D18 -0.00555 -0.00002 0.00071 0.00032 0.00104 -0.00451 D19 0.00133 -0.00011 -0.00029 -0.00581 -0.00610 -0.00477 D20 -3.13999 -0.00005 0.00013 -0.00099 -0.00086 -3.14084 D21 3.13970 -0.00006 -0.00041 -0.00539 -0.00579 3.13390 D22 -0.00162 -0.00001 0.00001 -0.00056 -0.00055 -0.00217 D23 -0.00090 0.00011 0.00024 0.00573 0.00597 0.00507 D24 -3.14001 0.00007 0.00047 0.00603 0.00649 -3.13352 D25 3.14040 0.00005 -0.00020 0.00069 0.00050 3.14090 D26 0.00130 0.00002 0.00003 0.00098 0.00101 0.00230 D27 -3.14150 -0.00001 -0.00018 -0.00139 -0.00157 3.14012 D28 0.00056 -0.00005 -0.00033 -0.00402 -0.00434 -0.00378 D29 0.00037 0.00005 0.00025 0.00355 0.00380 0.00417 D30 -3.14075 0.00001 0.00011 0.00092 0.00103 -3.13973 D31 -0.00310 0.00003 0.00073 0.00522 0.00593 0.00282 D32 -3.13456 0.00000 -0.00038 0.00049 0.00008 -3.13448 D33 3.13600 0.00006 0.00049 0.00492 0.00541 3.14141 D34 0.00454 0.00003 -0.00061 0.00020 -0.00043 0.00411 D35 3.14144 -0.00002 -0.00004 -0.00124 -0.00128 3.14016 D36 -0.00060 0.00002 0.00010 0.00132 0.00141 0.00081 Item Value Threshold Converged? Maximum Force 0.025891 0.000450 NO RMS Force 0.004393 0.000300 NO Maximum Displacement 0.168770 0.001800 NO RMS Displacement 0.034178 0.001200 NO Predicted change in Energy=-2.536034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000186 -0.003099 0.059187 2 6 0 -0.000901 -0.003073 1.567446 3 6 0 1.215474 0.001348 2.253250 4 6 0 1.215780 -0.027908 3.643883 5 6 0 0.004112 -0.057337 4.347515 6 6 0 -1.211231 -0.051538 3.649896 7 6 0 -1.213124 -0.022633 2.257149 8 1 0 -2.150346 -0.011322 1.710809 9 1 0 -2.146869 -0.066766 4.196899 10 6 0 0.064768 -0.086920 5.835165 11 8 0 -1.161965 -0.112157 6.414365 12 1 0 -1.001315 -0.131291 7.376091 13 8 0 1.089382 -0.091213 6.486133 14 1 0 2.144866 -0.025694 4.203563 15 1 0 2.151138 0.031211 1.704485 16 9 0 -1.140620 0.536410 -0.428207 17 9 0 1.050246 0.700377 -0.424021 18 9 0 0.096893 -1.267273 -0.420496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508259 0.000000 3 C 2.508158 1.396393 0.000000 4 C 3.785278 2.406765 1.390940 0.000000 5 C 4.288673 2.780604 2.420080 1.401466 0.000000 6 C 3.789864 2.409118 2.800413 2.427134 1.401343 7 C 2.510685 1.394833 2.428719 2.796897 2.419193 8 H 2.711588 2.154236 3.409273 3.881734 3.405294 9 H 4.662033 3.394592 3.884296 3.408041 2.156268 10 C 5.776947 4.269047 3.763246 2.475889 1.489179 11 O 6.461484 4.985238 4.793743 3.651896 2.373733 12 H 7.386239 5.895560 5.583480 4.342301 3.191962 13 O 6.519183 5.038846 4.235772 2.845764 2.398467 14 H 4.666478 3.399109 2.160607 1.084642 2.145822 15 H 2.708279 2.156670 1.085128 2.153985 3.406343 16 F 1.352798 2.360643 3.609388 4.738459 4.946764 17 F 1.353143 2.359172 2.771953 4.135897 4.943287 18 F 1.355575 2.357897 3.163786 4.393985 4.920008 6 7 8 9 10 6 C 0.000000 7 C 1.393048 0.000000 8 H 2.154905 1.084897 0.000000 9 H 1.083910 2.153243 2.486711 0.000000 10 C 2.530775 3.799912 4.682174 2.752392 0.000000 11 O 2.765572 4.158494 4.807339 2.426778 1.356829 12 H 3.732955 5.124474 5.781876 3.379900 1.874288 13 O 3.652209 4.815656 5.771130 3.964153 1.213924 14 H 3.401559 3.881318 4.966173 4.291936 2.644367 15 H 3.885485 3.409779 4.301698 4.969365 4.629191 16 F 4.120873 2.743889 2.427950 4.771578 6.408691 17 F 4.719794 3.582494 3.912518 5.671239 6.385014 18 F 4.444917 3.230334 3.342148 5.272193 6.366125 11 12 13 14 15 11 O 0.000000 12 H 0.975239 0.000000 13 O 2.252588 2.272586 0.000000 14 H 3.978725 4.469288 2.515644 0.000000 15 H 5.760224 6.490877 4.899640 2.499734 0.000000 16 F 6.873274 7.834048 7.292114 5.706459 3.954652 17 F 7.233092 8.108164 6.955457 4.810396 2.488028 18 F 7.045164 7.955079 7.075993 5.207459 3.228239 16 17 18 16 F 0.000000 17 F 2.196997 0.000000 18 F 2.187413 2.186445 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.572520 0.012758 0.001322 2 6 0 -1.064465 -0.000508 -0.019665 3 6 0 -0.390223 -1.223336 -0.021274 4 6 0 1.000618 -1.236583 -0.011335 5 6 0 1.715922 -0.031431 -0.003973 6 6 0 1.029715 1.190376 -0.012407 7 6 0 -0.363221 1.205232 -0.021982 8 1 0 -0.900855 2.147450 -0.035209 9 1 0 1.585625 2.120872 -0.014270 10 6 0 3.203206 -0.105942 0.005558 11 8 0 3.794178 1.115415 0.010304 12 1 0 4.754530 0.945820 0.017707 13 8 0 3.844536 -1.136610 0.011200 14 1 0 1.551478 -2.170928 -0.011900 15 1 0 -0.948101 -2.153988 -0.034021 16 9 0 -3.056694 1.152693 -0.542908 17 9 0 -3.075342 -1.039646 -0.684689 18 9 0 -3.035362 -0.066720 1.272953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2752489 0.3737699 0.3406444 Standard basis: 6-31G(d) (6D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 384 primitive gaussians, 205 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 782.0627380036 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 205 RedAO= T EigKep= 4.21D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Initial guess from the checkpoint file: "/scratch/webmo-13362/379173/Gau-6666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000430 0.000653 0.000092 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=227451593. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -757.857745708 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0082 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 -0.000039046 -0.001349624 0.007226790 2 6 0.000030810 0.002394554 -0.004088944 3 6 0.000417140 -0.000842563 0.002898961 4 6 0.000082159 -0.000281318 -0.000197306 5 6 -0.000092904 0.000319533 -0.000201856 6 6 0.000008020 -0.000255617 -0.000072192 7 6 -0.000507077 -0.000865034 0.002911059 8 1 0.000462064 0.000098617 0.000147344 9 1 0.000015757 0.000012080 0.000156163 10 6 -0.000183704 -0.000219241 -0.000007748 11 8 0.000098046 0.000067227 -0.000006358 12 1 0.000000245 0.000002481 -0.000043418 13 8 0.000127694 0.000089184 0.000099133 14 1 -0.000027914 0.000020772 0.000154745 15 1 -0.000379202 0.000110665 0.000071931 16 9 0.004455990 -0.001493789 -0.003384141 17 9 -0.004215294 -0.002266760 -0.003122389 18 9 -0.000252783 0.004458832 -0.002541773 ------------------------------------------------------------------- Cartesian Forces: Max 0.007226790 RMS 0.001869878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006502580 RMS 0.001743871 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.90D-03 DEPred=-2.54D-03 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.4270D+00 5.0689D-01 Trust test= 7.51D-01 RLast= 1.69D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00977 0.01377 0.01397 0.01747 Eigenvalues --- 0.02063 0.02099 0.02112 0.02134 0.02137 Eigenvalues --- 0.02150 0.02163 0.02224 0.10778 0.10909 Eigenvalues --- 0.15960 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.22000 0.22841 0.23763 0.24993 0.24996 Eigenvalues --- 0.24998 0.25000 0.25000 0.25002 0.27626 Eigenvalues --- 0.34092 0.35080 0.35109 0.35380 0.35459 Eigenvalues --- 0.38646 0.42068 0.42734 0.45326 0.45563 Eigenvalues --- 0.46060 0.47143 0.52378 0.52976 0.65849 Eigenvalues --- 0.97429 1.14563 1.16034 RFO step: Lambda=-1.97294967D-04 EMin= 3.40486412D-03 Quartic linear search produced a step of -0.22692. Iteration 1 RMS(Cart)= 0.00942344 RMS(Int)= 0.00008629 Iteration 2 RMS(Cart)= 0.00008263 RMS(Int)= 0.00003220 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85020 0.00182 0.01813 -0.01668 0.00145 2.85164 R2 2.55642 -0.00313 -0.00014 -0.00292 -0.00306 2.55336 R3 2.55707 -0.00333 -0.00012 -0.00306 -0.00319 2.55388 R4 2.56167 -0.00328 0.00016 -0.00337 -0.00321 2.55846 R5 2.63880 0.00194 -0.00037 0.00402 0.00364 2.64244 R6 2.63585 0.00205 -0.00038 0.00420 0.00382 2.63967 R7 2.62850 -0.00011 -0.00046 0.00042 -0.00005 2.62845 R8 2.05059 -0.00036 0.00011 -0.00087 -0.00076 2.04983 R9 2.64839 -0.00050 0.00003 -0.00104 -0.00101 2.64737 R10 2.04968 0.00006 -0.00004 0.00018 0.00014 2.04982 R11 2.64816 -0.00055 0.00001 -0.00110 -0.00109 2.64707 R12 2.81414 0.00004 -0.00037 0.00052 0.00015 2.81429 R13 2.63248 0.00000 -0.00047 0.00061 0.00015 2.63263 R14 2.04829 0.00007 -0.00004 0.00021 0.00016 2.04846 R15 2.05016 -0.00047 0.00001 -0.00098 -0.00097 2.04918 R16 2.56404 -0.00011 0.00029 -0.00048 -0.00019 2.56385 R17 2.29398 0.00016 0.00014 -0.00002 0.00012 2.29410 R18 1.84294 -0.00004 0.00000 -0.00007 -0.00007 1.84287 A1 1.93871 0.00612 0.00951 0.00474 0.01434 1.95305 A2 1.93655 0.00557 0.00907 0.00320 0.01237 1.94892 A3 1.93256 0.00458 0.00882 0.00143 0.01036 1.94292 A4 1.89485 -0.00650 -0.01185 -0.00415 -0.01594 1.87891 A5 1.88030 -0.00533 -0.00899 -0.00253 -0.01141 1.86889 A6 1.87875 -0.00529 -0.00902 -0.00319 -0.01210 1.86665 A7 2.08346 0.00111 -0.00052 0.00373 0.00323 2.08669 A8 2.08874 0.00161 0.00019 0.00436 0.00458 2.09332 A9 2.11092 -0.00272 -0.00007 -0.00819 -0.00824 2.10268 A10 2.08420 0.00121 0.00020 0.00423 0.00443 2.08862 A11 2.09765 -0.00074 0.00117 -0.00441 -0.00324 2.09442 A12 2.10133 -0.00047 -0.00138 0.00018 -0.00119 2.10013 A13 2.09695 0.00021 -0.00014 0.00039 0.00025 2.09719 A14 2.11301 0.00005 -0.00035 0.00108 0.00074 2.11375 A15 2.07322 -0.00026 0.00049 -0.00147 -0.00099 2.07223 A16 2.09415 -0.00006 -0.00004 -0.00090 -0.00094 2.09321 A17 2.05641 0.00000 0.00010 0.00027 0.00037 2.05678 A18 2.13260 0.00006 -0.00005 0.00064 0.00058 2.13319 A19 2.09322 0.00020 -0.00009 0.00034 0.00025 2.09346 A20 2.09133 -0.00024 0.00043 -0.00137 -0.00095 2.09039 A21 2.09863 0.00004 -0.00034 0.00103 0.00070 2.09933 A22 2.08688 0.00117 0.00015 0.00417 0.00432 2.09120 A23 2.09628 -0.00069 0.00125 -0.00435 -0.00309 2.09318 A24 2.10003 -0.00047 -0.00141 0.00018 -0.00123 2.09880 A25 1.97141 -0.00002 -0.00016 0.00018 0.00002 1.97143 A26 2.17748 0.00002 -0.00012 0.00026 0.00014 2.17762 A27 2.13429 -0.00001 0.00027 -0.00043 -0.00016 2.13413 A28 1.84668 -0.00001 -0.00010 0.00010 0.00000 1.84667 D1 -2.69633 -0.00007 -0.00404 -0.00613 -0.01023 -2.70657 D2 0.45779 0.00051 0.00774 0.00344 0.01120 0.46899 D3 -0.58680 -0.00039 -0.00611 -0.00602 -0.01216 -0.59896 D4 2.56732 0.00019 0.00567 0.00355 0.00928 2.57660 D5 1.49834 -0.00040 -0.00529 -0.00700 -0.01233 1.48601 D6 -1.63072 0.00018 0.00649 0.00257 0.00910 -1.62162 D7 -3.11742 0.00037 0.00788 0.00598 0.01383 -3.10359 D8 0.02824 0.00040 0.00948 0.00550 0.01495 0.04319 D9 0.01148 -0.00019 -0.00405 -0.00362 -0.00763 0.00386 D10 -3.12604 -0.00016 -0.00244 -0.00410 -0.00650 -3.13255 D11 3.11768 -0.00037 -0.00791 -0.00584 -0.01371 3.10397 D12 -0.02820 -0.00040 -0.00925 -0.00575 -0.01496 -0.04316 D13 -0.01119 0.00019 0.00408 0.00380 0.00784 -0.00335 D14 3.12612 0.00017 0.00274 0.00388 0.00659 3.13271 D15 -0.00343 0.00003 0.00129 0.00075 0.00204 -0.00139 D16 3.14115 0.00006 0.00136 0.00101 0.00237 -3.13966 D17 3.13409 0.00000 -0.00030 0.00122 0.00091 3.13500 D18 -0.00451 0.00003 -0.00024 0.00148 0.00124 -0.00327 D19 -0.00477 0.00010 0.00138 0.00182 0.00320 -0.00156 D20 -3.14084 0.00003 0.00019 0.00022 0.00041 -3.14043 D21 3.13390 0.00006 0.00131 0.00157 0.00288 3.13679 D22 -0.00217 0.00000 0.00013 -0.00003 0.00009 -0.00208 D23 0.00507 -0.00009 -0.00136 -0.00164 -0.00300 0.00207 D24 -3.13352 -0.00007 -0.00147 -0.00146 -0.00293 -3.13646 D25 3.14090 -0.00002 -0.00011 0.00003 -0.00008 3.14082 D26 0.00230 0.00000 -0.00023 0.00021 -0.00002 0.00229 D27 3.14012 -0.00002 0.00036 -0.00131 -0.00095 3.13916 D28 -0.00378 0.00009 0.00098 0.00305 0.00403 0.00025 D29 0.00417 -0.00008 -0.00086 -0.00294 -0.00381 0.00036 D30 -3.13973 0.00002 -0.00023 0.00141 0.00118 -3.13855 D31 0.00282 -0.00004 -0.00135 -0.00110 -0.00245 0.00037 D32 -3.13448 -0.00001 -0.00002 -0.00117 -0.00119 -3.13567 D33 3.14141 -0.00006 -0.00123 -0.00129 -0.00252 3.13889 D34 0.00411 -0.00004 0.00010 -0.00136 -0.00126 0.00285 D35 3.14016 0.00005 0.00029 0.00212 0.00241 -3.14061 D36 0.00081 -0.00005 -0.00032 -0.00212 -0.00244 -0.00163 Item Value Threshold Converged? Maximum Force 0.006503 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.047981 0.001800 NO RMS Displacement 0.009389 0.001200 NO Predicted change in Energy=-3.042236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000342 -0.004210 0.056640 2 6 0 -0.001706 0.009043 1.565605 3 6 0 1.213659 0.006319 2.257108 4 6 0 1.214565 -0.027411 3.647614 5 6 0 0.003810 -0.056819 4.351754 6 6 0 -1.210829 -0.050354 3.654073 7 6 0 -1.212683 -0.017199 2.261343 8 1 0 -2.150114 -0.006503 1.716372 9 1 0 -2.146170 -0.068332 4.201673 10 6 0 0.064925 -0.090762 5.839369 11 8 0 -1.161563 -0.114406 6.418926 12 1 0 -1.000623 -0.134417 7.380550 13 8 0 1.089680 -0.094618 6.490236 14 1 0 2.143563 -0.028460 4.207589 15 1 0 2.149442 0.035307 1.709297 16 9 0 -1.132013 0.527875 -0.453598 17 9 0 1.043465 0.691974 -0.447005 18 9 0 0.098726 -1.265904 -0.424432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509024 0.000000 3 C 2.512829 1.398320 0.000000 4 C 3.790774 2.411515 1.390915 0.000000 5 C 4.295437 2.786933 2.419765 1.400930 0.000000 6 C 3.796128 2.413961 2.798726 2.425511 1.400767 7 C 2.516408 1.396855 2.426460 2.795243 2.418934 8 H 2.716463 2.153747 3.406982 3.879587 3.403991 9 H 4.668288 3.399054 3.882700 3.406346 2.155242 10 C 5.783737 4.275448 3.763191 2.475777 1.489257 11 O 6.468450 4.991516 4.793431 3.651537 2.373734 12 H 7.393141 5.901864 5.583234 4.342041 3.191945 13 O 6.525794 5.045182 4.236145 2.846158 2.398677 14 H 4.671655 3.403479 2.161089 1.084717 2.144792 15 H 2.711358 2.156102 1.084724 2.152905 3.405114 16 F 1.351179 2.371489 3.622448 4.757595 4.972259 17 F 1.351457 2.368411 2.794873 4.160852 4.966856 18 F 1.353877 2.365550 3.170535 4.400059 4.927763 6 7 8 9 10 6 C 0.000000 7 C 1.393126 0.000000 8 H 2.153802 1.084382 0.000000 9 H 1.083997 2.153809 2.486073 0.000000 10 C 2.530751 3.799995 4.681090 2.751635 0.000000 11 O 2.766034 4.159034 4.806547 2.426476 1.356731 12 H 3.733347 5.124938 5.781056 3.379631 1.874177 13 O 3.652139 4.815642 5.770079 3.963450 1.213987 14 H 3.399825 3.879741 4.964102 4.289922 2.643354 15 H 3.883415 3.407549 4.299764 4.967389 4.628023 16 F 4.148918 2.770291 2.455780 4.801616 6.435588 17 F 4.738326 3.595591 3.920078 5.688764 6.410047 18 F 4.452719 3.239205 3.350584 5.279639 6.373171 11 12 13 14 15 11 O 0.000000 12 H 0.975204 0.000000 13 O 2.252459 2.272358 0.000000 14 H 3.977594 4.468200 2.515059 0.000000 15 H 5.758973 6.489594 4.898709 2.499113 0.000000 16 F 6.902534 7.863190 7.317120 5.724122 3.960894 17 F 7.256266 8.132148 6.981846 4.836785 2.510783 18 F 7.053072 7.962825 7.082834 5.212317 3.232861 16 17 18 16 F 0.000000 17 F 2.181668 0.000000 18 F 2.175594 2.174012 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.572374 0.012883 0.002165 2 6 0 -1.063796 0.000409 -0.032312 3 6 0 -0.383783 -1.221417 -0.027516 4 6 0 1.006990 -1.235265 -0.013323 5 6 0 1.722831 -0.031057 -0.005560 6 6 0 1.036582 1.190066 -0.014002 7 6 0 -0.356399 1.204889 -0.027598 8 1 0 -0.892626 2.147330 -0.039727 9 1 0 1.593154 2.120269 -0.012796 10 6 0 3.210137 -0.106034 0.008064 11 8 0 3.801479 1.115039 0.011663 12 1 0 4.761734 0.945132 0.019718 13 8 0 3.851327 -1.136868 0.012714 14 1 0 1.558163 -2.169511 -0.011132 15 1 0 -0.940726 -2.152165 -0.039724 16 9 0 -3.079416 1.144913 -0.533656 17 9 0 -3.095604 -1.032000 -0.676720 18 9 0 -3.036457 -0.068831 1.271391 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2878591 0.3717107 0.3390057 Standard basis: 6-31G(d) (6D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 384 primitive gaussians, 205 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 781.4997555882 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 205 RedAO= T EigKep= 4.19D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Initial guess from the checkpoint file: "/scratch/webmo-13362/379173/Gau-6666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000287 -0.000324 -0.000045 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=227451593. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -757.858060399 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0082 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 0.000097424 -0.000570561 0.000693818 2 6 -0.000110523 0.000771894 -0.001674038 3 6 -0.000019193 -0.000300076 0.000923260 4 6 0.000115774 -0.000042738 -0.000396417 5 6 -0.000021194 -0.000095448 -0.000121749 6 6 -0.000092948 -0.000041424 -0.000353681 7 6 0.000083743 -0.000294984 0.000917845 8 1 -0.000071403 0.000099151 -0.000096813 9 1 -0.000027442 -0.000008329 -0.000071439 10 6 -0.000125602 0.000422372 0.000245629 11 8 0.000081917 -0.000123803 -0.000119790 12 1 -0.000008730 -0.000000296 0.000002430 13 8 0.000051561 -0.000157685 -0.000099029 14 1 0.000029532 0.000001817 -0.000063298 15 1 0.000067583 0.000115718 -0.000082851 16 9 0.000791208 -0.000335362 0.000117263 17 9 -0.000730073 -0.000404890 0.000052868 18 9 -0.000111634 0.000964645 0.000125993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674038 RMS 0.000413598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987040 RMS 0.000242037 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.15D-04 DEPred=-3.04D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 1.4270D+00 1.6610D-01 Trust test= 1.03D+00 RLast= 5.54D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00977 0.01360 0.01432 0.01746 Eigenvalues --- 0.02061 0.02098 0.02112 0.02134 0.02137 Eigenvalues --- 0.02151 0.02163 0.02224 0.10538 0.10700 Eigenvalues --- 0.15922 0.15999 0.16000 0.16000 0.16016 Eigenvalues --- 0.21998 0.22106 0.23578 0.24954 0.24986 Eigenvalues --- 0.24999 0.25000 0.25000 0.25023 0.26682 Eigenvalues --- 0.34094 0.35060 0.35109 0.35380 0.35459 Eigenvalues --- 0.39849 0.42044 0.43585 0.45228 0.45377 Eigenvalues --- 0.46062 0.47639 0.52378 0.52983 0.61578 Eigenvalues --- 0.97430 1.14560 1.16037 RFO step: Lambda=-2.15332902D-05 EMin= 3.40384154D-03 Quartic linear search produced a step of 0.09014. Iteration 1 RMS(Cart)= 0.00561570 RMS(Int)= 0.00002171 Iteration 2 RMS(Cart)= 0.00002976 RMS(Int)= 0.00001044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85164 -0.00099 0.00013 -0.00400 -0.00387 2.84778 R2 2.55336 -0.00084 -0.00028 -0.00101 -0.00128 2.55208 R3 2.55388 -0.00079 -0.00029 -0.00095 -0.00124 2.55265 R4 2.55846 -0.00095 -0.00029 -0.00112 -0.00141 2.55705 R5 2.64244 0.00027 0.00033 0.00049 0.00082 2.64326 R6 2.63967 0.00022 0.00034 0.00035 0.00070 2.64037 R7 2.62845 -0.00049 0.00000 -0.00114 -0.00115 2.62730 R8 2.04983 0.00010 -0.00007 0.00039 0.00032 2.05015 R9 2.64737 0.00006 -0.00009 0.00018 0.00009 2.64746 R10 2.04982 -0.00001 0.00001 -0.00003 -0.00001 2.04980 R11 2.64707 0.00002 -0.00010 0.00010 0.00000 2.64706 R12 2.81429 0.00003 0.00001 0.00005 0.00007 2.81435 R13 2.63263 -0.00048 0.00001 -0.00114 -0.00113 2.63150 R14 2.04846 -0.00001 0.00001 -0.00004 -0.00003 2.04843 R15 2.04918 0.00011 -0.00009 0.00044 0.00035 2.04953 R16 2.56385 -0.00011 -0.00002 -0.00021 -0.00023 2.56362 R17 2.29410 -0.00001 0.00001 -0.00001 0.00000 2.29410 R18 1.84287 0.00000 -0.00001 0.00000 0.00000 1.84286 A1 1.95305 0.00021 0.00129 -0.00082 0.00047 1.95352 A2 1.94892 0.00033 0.00112 0.00006 0.00117 1.95009 A3 1.94292 0.00029 0.00093 0.00013 0.00106 1.94398 A4 1.87891 -0.00035 -0.00144 -0.00003 -0.00148 1.87744 A5 1.86889 -0.00028 -0.00103 0.00010 -0.00093 1.86796 A6 1.86665 -0.00026 -0.00109 0.00062 -0.00048 1.86616 A7 2.08669 0.00014 0.00029 0.00036 0.00062 2.08731 A8 2.09332 0.00013 0.00041 0.00023 0.00061 2.09392 A9 2.10268 -0.00027 -0.00074 -0.00088 -0.00163 2.10104 A10 2.08862 0.00014 0.00040 0.00056 0.00097 2.08959 A11 2.09442 -0.00011 -0.00029 -0.00053 -0.00083 2.09359 A12 2.10013 -0.00003 -0.00011 -0.00004 -0.00015 2.09999 A13 2.09719 -0.00003 0.00002 -0.00022 -0.00020 2.09699 A14 2.11375 -0.00005 0.00007 -0.00041 -0.00034 2.11341 A15 2.07223 0.00009 -0.00009 0.00063 0.00054 2.07278 A16 2.09321 0.00005 -0.00008 0.00016 0.00007 2.09329 A17 2.05678 -0.00003 0.00003 -0.00010 -0.00006 2.05672 A18 2.13319 -0.00002 0.00005 -0.00006 -0.00001 2.13318 A19 2.09346 -0.00004 0.00002 -0.00027 -0.00025 2.09321 A20 2.09039 0.00010 -0.00009 0.00071 0.00062 2.09101 A21 2.09933 -0.00006 0.00006 -0.00044 -0.00038 2.09896 A22 2.09120 0.00016 0.00039 0.00065 0.00105 2.09225 A23 2.09318 -0.00013 -0.00028 -0.00068 -0.00096 2.09222 A24 2.09880 -0.00003 -0.00011 0.00002 -0.00009 2.09870 A25 1.97143 -0.00006 0.00000 -0.00024 -0.00028 1.97114 A26 2.17762 -0.00009 0.00001 -0.00038 -0.00041 2.17722 A27 2.13413 0.00015 -0.00001 0.00066 0.00060 2.13474 A28 1.84667 0.00002 0.00000 0.00012 0.00012 1.84680 D1 -2.70657 -0.00006 -0.00092 -0.00437 -0.00530 -2.71187 D2 0.46899 0.00010 0.00101 0.00541 0.00643 0.47542 D3 -0.59896 -0.00013 -0.00110 -0.00495 -0.00605 -0.60501 D4 2.57660 0.00003 0.00084 0.00484 0.00568 2.58228 D5 1.48601 -0.00005 -0.00111 -0.00403 -0.00515 1.48085 D6 -1.62162 0.00012 0.00082 0.00575 0.00658 -1.61504 D7 -3.10359 0.00013 0.00125 0.00726 0.00850 -3.09509 D8 0.04319 0.00016 0.00135 0.00891 0.01025 0.05344 D9 0.00386 -0.00003 -0.00069 -0.00256 -0.00324 0.00062 D10 -3.13255 0.00000 -0.00059 -0.00091 -0.00149 -3.13404 D11 3.10397 -0.00013 -0.00124 -0.00728 -0.00851 3.09545 D12 -0.04316 -0.00015 -0.00135 -0.00869 -0.01004 -0.05320 D13 -0.00335 0.00003 0.00071 0.00257 0.00327 -0.00008 D14 3.13271 0.00000 0.00059 0.00116 0.00175 3.13445 D15 -0.00139 0.00001 0.00018 0.00095 0.00113 -0.00025 D16 -3.13966 0.00002 0.00021 0.00103 0.00124 -3.13842 D17 3.13500 -0.00002 0.00008 -0.00071 -0.00063 3.13438 D18 -0.00327 -0.00002 0.00011 -0.00063 -0.00052 -0.00379 D19 -0.00156 0.00001 0.00029 0.00063 0.00092 -0.00064 D20 -3.14043 0.00001 0.00004 0.00037 0.00041 -3.14002 D21 3.13679 0.00000 0.00026 0.00055 0.00081 3.13760 D22 -0.00208 0.00000 0.00001 0.00029 0.00030 -0.00178 D23 0.00207 -0.00001 -0.00027 -0.00062 -0.00089 0.00118 D24 -3.13646 -0.00001 -0.00026 -0.00070 -0.00096 -3.13742 D25 3.14082 -0.00001 -0.00001 -0.00035 -0.00036 3.14046 D26 0.00229 -0.00001 0.00000 -0.00043 -0.00043 0.00186 D27 3.13916 0.00011 -0.00009 0.00867 0.00858 -3.13544 D28 0.00025 -0.00010 0.00036 -0.00866 -0.00830 -0.00804 D29 0.00036 0.00010 -0.00034 0.00840 0.00806 0.00842 D30 -3.13855 -0.00011 0.00011 -0.00893 -0.00882 3.13582 D31 0.00037 -0.00001 -0.00022 -0.00097 -0.00119 -0.00082 D32 -3.13567 0.00002 -0.00011 0.00045 0.00034 -3.13532 D33 3.13889 -0.00001 -0.00023 -0.00089 -0.00112 3.13777 D34 0.00285 0.00001 -0.00011 0.00053 0.00042 0.00326 D35 -3.14061 -0.00010 0.00022 -0.00850 -0.00828 3.13429 D36 -0.00163 0.00010 -0.00022 0.00834 0.00813 0.00650 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.024518 0.001800 NO RMS Displacement 0.005616 0.001200 NO Predicted change in Energy=-1.283404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000463 -0.007749 0.058136 2 6 0 -0.001664 0.015883 1.564928 3 6 0 1.213534 0.010277 2.257588 4 6 0 1.214631 -0.024101 3.647470 5 6 0 0.003781 -0.052708 4.351570 6 6 0 -1.210864 -0.045885 3.653905 7 6 0 -1.212384 -0.012105 2.261787 8 1 0 -2.149896 -0.000803 1.716602 9 1 0 -2.146528 -0.064138 4.200913 10 6 0 0.064893 -0.086881 5.839215 11 8 0 -1.161532 -0.120408 6.418135 12 1 0 -1.000891 -0.147392 7.379637 13 8 0 1.089966 -0.099834 6.489460 14 1 0 2.143901 -0.026177 4.206978 15 1 0 2.149472 0.039239 1.709704 16 9 0 -1.130544 0.521562 -0.456163 17 9 0 1.042804 0.683991 -0.451458 18 9 0 0.097333 -1.271649 -0.415294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506978 0.000000 3 C 2.511863 1.398755 0.000000 4 C 3.789168 2.412044 1.390308 0.000000 5 C 4.293670 2.787492 2.419138 1.400976 0.000000 6 C 3.794512 2.414499 2.798314 2.425602 1.400766 7 C 2.515372 1.397226 2.426025 2.794757 2.418243 8 H 2.715621 2.153645 3.406677 3.879284 3.403539 9 H 4.666406 3.399303 3.882275 3.406654 2.155611 10 C 5.781980 4.276041 3.762562 2.475800 1.489292 11 O 6.466259 4.991743 4.792512 3.651303 2.373443 12 H 7.390979 5.902199 5.582465 4.341982 3.191789 13 O 6.523605 5.045400 4.235107 2.845730 2.398456 14 H 4.669856 3.403769 2.160332 1.084709 2.145163 15 H 2.710743 2.156129 1.084895 2.152412 3.404688 16 F 1.350501 2.369576 3.622231 4.757878 4.973005 17 F 1.350802 2.367085 2.796778 4.163188 4.969041 18 F 1.353131 2.364068 3.167576 4.394404 4.921134 6 7 8 9 10 6 C 0.000000 7 C 1.392529 0.000000 8 H 2.153360 1.084566 0.000000 9 H 1.083982 2.153030 2.485120 0.000000 10 C 2.530774 3.799345 4.680667 2.752260 0.000000 11 O 2.765674 4.158070 4.805787 2.426821 1.356610 12 H 3.733024 5.124004 5.780283 3.379897 1.874154 13 O 3.651999 4.814741 5.769462 3.964041 1.213985 14 H 3.400106 3.879255 4.963800 4.290601 2.643891 15 H 3.883172 3.407273 4.299560 4.967135 4.627553 16 F 4.149833 2.771056 2.456186 4.802460 6.436697 17 F 4.739804 3.596126 3.919535 5.689999 6.412731 18 F 4.446601 3.235517 3.348144 5.272794 6.365816 11 12 13 14 15 11 O 0.000000 12 H 0.975202 0.000000 13 O 2.252722 2.272963 0.000000 14 H 3.977937 4.468800 2.515139 0.000000 15 H 5.758261 6.489049 4.897750 2.498137 0.000000 16 F 6.904278 7.865371 7.318365 5.724237 3.960066 17 F 7.259302 8.135965 6.985194 4.839192 2.512179 18 F 7.043142 7.951792 7.073478 5.206250 3.231922 16 17 18 16 F 0.000000 17 F 2.179414 0.000000 18 F 2.173697 2.172499 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.570965 0.012695 0.004014 2 6 0 -1.064694 0.000258 -0.040430 3 6 0 -0.383451 -1.221364 -0.032535 4 6 0 1.006703 -1.235354 -0.017332 5 6 0 1.722459 -0.031038 -0.010254 6 6 0 1.036191 1.190067 -0.019291 7 6 0 -0.356187 1.204507 -0.033869 8 1 0 -0.892659 2.147011 -0.046788 9 1 0 1.592151 2.120617 -0.017713 10 6 0 3.209797 -0.105969 0.003980 11 8 0 3.800605 1.115158 0.017554 12 1 0 4.760839 0.945643 0.032831 13 8 0 3.850515 -1.137011 0.017953 14 1 0 1.557445 -2.169842 -0.013917 15 1 0 -0.940440 -2.152283 -0.044805 16 9 0 -3.081936 1.143399 -0.529154 17 9 0 -3.099874 -1.031357 -0.670431 18 9 0 -3.027679 -0.067503 1.275211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2892327 0.3718751 0.3391543 Standard basis: 6-31G(d) (6D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 384 primitive gaussians, 205 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 781.6933054796 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 205 RedAO= T EigKep= 4.19D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Initial guess from the checkpoint file: "/scratch/webmo-13362/379173/Gau-6666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 -0.000204 0.000006 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=227451593. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -757.858061209 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0082 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 -0.000019088 -0.000051964 -0.000229720 2 6 0.000006878 -0.000184130 -0.000011929 3 6 -0.000011883 -0.000023761 0.000044091 4 6 0.000007447 0.000108074 -0.000015485 5 6 -0.000002565 0.000492270 0.000012133 6 6 0.000004997 0.000096207 -0.000007521 7 6 0.000015067 -0.000048282 0.000027750 8 1 -0.000004246 0.000021289 -0.000027723 9 1 0.000003577 0.000002479 -0.000010754 10 6 -0.000016793 -0.001858353 -0.000000860 11 8 0.000067515 0.000560877 0.000016050 12 1 -0.000016152 0.000004981 0.000015027 13 8 -0.000026981 0.000716353 0.000019504 14 1 -0.000006374 -0.000001486 -0.000010191 15 1 0.000006092 0.000029559 -0.000032213 16 9 -0.000072287 0.000004019 0.000021427 17 9 0.000055023 -0.000039947 0.000037115 18 9 0.000009772 0.000171815 0.000153300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858353 RMS 0.000295520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458939 RMS 0.000128282 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.10D-07 DEPred=-1.28D-05 R= 6.31D-02 Trust test= 6.31D-02 RLast= 3.25D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00340 0.00977 0.00995 0.01741 0.02009 Eigenvalues --- 0.02088 0.02112 0.02132 0.02135 0.02150 Eigenvalues --- 0.02162 0.02224 0.04261 0.10577 0.10729 Eigenvalues --- 0.15618 0.16000 0.16000 0.16001 0.16035 Eigenvalues --- 0.19580 0.22001 0.23454 0.24867 0.24975 Eigenvalues --- 0.24998 0.25000 0.25002 0.25090 0.26205 Eigenvalues --- 0.34105 0.35020 0.35109 0.35380 0.35459 Eigenvalues --- 0.39034 0.41730 0.42122 0.44822 0.45348 Eigenvalues --- 0.46062 0.47405 0.52378 0.52979 0.57514 Eigenvalues --- 0.97429 1.14576 1.16044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.23874563D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51688 0.48312 Iteration 1 RMS(Cart)= 0.00384839 RMS(Int)= 0.00002343 Iteration 2 RMS(Cart)= 0.00003207 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84778 0.00002 0.00187 -0.00486 -0.00300 2.84478 R2 2.55208 0.00005 0.00062 -0.00159 -0.00097 2.55111 R3 2.55265 0.00001 0.00060 -0.00156 -0.00096 2.55168 R4 2.55705 -0.00022 0.00068 -0.00189 -0.00120 2.55584 R5 2.64326 0.00000 -0.00040 0.00114 0.00074 2.64401 R6 2.64037 -0.00002 -0.00034 0.00098 0.00064 2.64101 R7 2.62730 0.00001 0.00055 -0.00140 -0.00085 2.62645 R8 2.05015 0.00002 -0.00016 0.00040 0.00024 2.05040 R9 2.64746 0.00002 -0.00004 0.00010 0.00006 2.64752 R10 2.04980 -0.00001 0.00001 -0.00003 -0.00002 2.04978 R11 2.64706 0.00002 0.00000 -0.00002 -0.00001 2.64705 R12 2.81435 0.00006 -0.00003 0.00020 0.00016 2.81452 R13 2.63150 0.00001 0.00055 -0.00136 -0.00082 2.63068 R14 2.04843 -0.00001 0.00001 -0.00004 -0.00003 2.04840 R15 2.04953 0.00002 -0.00017 0.00042 0.00025 2.04978 R16 2.56362 -0.00004 0.00011 -0.00034 -0.00023 2.56339 R17 2.29410 -0.00002 0.00000 -0.00001 -0.00001 2.29409 R18 1.84286 0.00001 0.00000 0.00001 0.00001 1.84287 A1 1.95352 -0.00002 -0.00023 0.00108 0.00086 1.95437 A2 1.95009 -0.00004 -0.00057 0.00178 0.00121 1.95130 A3 1.94398 -0.00014 -0.00051 0.00123 0.00072 1.94470 A4 1.87744 0.00009 0.00071 -0.00198 -0.00127 1.87617 A5 1.86796 0.00008 0.00045 -0.00138 -0.00093 1.86703 A6 1.86616 0.00004 0.00023 -0.00104 -0.00081 1.86536 A7 2.08731 0.00001 -0.00030 0.00089 0.00059 2.08790 A8 2.09392 0.00000 -0.00029 0.00091 0.00062 2.09454 A9 2.10104 -0.00001 0.00079 -0.00234 -0.00155 2.09949 A10 2.08959 0.00001 -0.00047 0.00137 0.00090 2.09049 A11 2.09359 -0.00003 0.00040 -0.00125 -0.00085 2.09274 A12 2.09999 0.00002 0.00007 -0.00014 -0.00007 2.09992 A13 2.09699 0.00001 0.00010 -0.00021 -0.00012 2.09688 A14 2.11341 -0.00001 0.00016 -0.00041 -0.00025 2.11317 A15 2.07278 0.00000 -0.00026 0.00063 0.00037 2.07314 A16 2.09329 -0.00003 -0.00004 -0.00002 -0.00005 2.09323 A17 2.05672 0.00002 0.00003 -0.00003 0.00000 2.05672 A18 2.13318 0.00002 0.00001 0.00005 0.00005 2.13323 A19 2.09321 0.00001 0.00012 -0.00026 -0.00014 2.09308 A20 2.09101 0.00000 -0.00030 0.00074 0.00044 2.09145 A21 2.09896 -0.00002 0.00018 -0.00048 -0.00030 2.09866 A22 2.09225 0.00001 -0.00051 0.00146 0.00095 2.09320 A23 2.09222 -0.00003 0.00047 -0.00141 -0.00094 2.09128 A24 2.09870 0.00002 0.00005 -0.00007 -0.00002 2.09868 A25 1.97114 0.00003 0.00014 -0.00018 -0.00011 1.97103 A26 2.17722 0.00001 0.00020 -0.00039 -0.00026 2.17695 A27 2.13474 -0.00003 -0.00029 0.00078 0.00041 2.13515 A28 1.84680 0.00004 -0.00006 0.00029 0.00023 1.84702 D1 -2.71187 -0.00001 0.00256 -0.00505 -0.00249 -2.71436 D2 0.47542 -0.00004 -0.00311 0.00845 0.00535 0.48077 D3 -0.60501 0.00007 0.00292 -0.00559 -0.00267 -0.60767 D4 2.58228 0.00004 -0.00275 0.00791 0.00517 2.58745 D5 1.48085 0.00000 0.00249 -0.00488 -0.00239 1.47847 D6 -1.61504 -0.00003 -0.00318 0.00863 0.00545 -1.60960 D7 -3.09509 -0.00001 -0.00411 0.01002 0.00591 -3.08918 D8 0.05344 0.00000 -0.00495 0.01242 0.00746 0.06090 D9 0.00062 0.00002 0.00157 -0.00346 -0.00189 -0.00127 D10 -3.13404 0.00003 0.00072 -0.00106 -0.00034 -3.13437 D11 3.09545 0.00002 0.00411 -0.01000 -0.00588 3.08957 D12 -0.05320 0.00000 0.00485 -0.01217 -0.00732 -0.06052 D13 -0.00008 -0.00001 -0.00158 0.00353 0.00195 0.00187 D14 3.13445 -0.00003 -0.00084 0.00135 0.00051 3.13496 D15 -0.00025 0.00001 -0.00055 0.00168 0.00113 0.00088 D16 -3.13842 -0.00001 -0.00060 0.00113 0.00054 -3.13788 D17 3.13438 0.00000 0.00030 -0.00073 -0.00043 3.13394 D18 -0.00379 -0.00003 0.00025 -0.00128 -0.00103 -0.00482 D19 -0.00064 -0.00004 -0.00044 0.00001 -0.00044 -0.00108 D20 -3.14002 -0.00004 -0.00020 -0.00061 -0.00080 -3.14083 D21 3.13760 -0.00002 -0.00039 0.00054 0.00015 3.13775 D22 -0.00178 -0.00002 -0.00015 -0.00008 -0.00022 -0.00200 D23 0.00118 0.00004 0.00043 0.00006 0.00049 0.00167 D24 -3.13742 0.00002 0.00047 -0.00062 -0.00016 -3.13758 D25 3.14046 0.00004 0.00017 0.00070 0.00087 3.14133 D26 0.00186 0.00002 0.00021 0.00002 0.00023 0.00209 D27 -3.13544 -0.00045 -0.00415 -0.00783 -0.01197 3.13578 D28 -0.00804 0.00046 0.00401 0.00857 0.01258 0.00454 D29 0.00842 -0.00045 -0.00389 -0.00846 -0.01235 -0.00393 D30 3.13582 0.00046 0.00426 0.00794 0.01220 -3.13517 D31 -0.00082 -0.00002 0.00057 -0.00181 -0.00124 -0.00206 D32 -3.13532 0.00000 -0.00017 0.00038 0.00021 -3.13512 D33 3.13777 0.00001 0.00054 -0.00113 -0.00059 3.13718 D34 0.00326 0.00002 -0.00020 0.00106 0.00086 0.00412 D35 3.13429 0.00045 0.00400 0.00796 0.01197 -3.13693 D36 0.00650 -0.00044 -0.00393 -0.00797 -0.01190 -0.00540 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.018052 0.001800 NO RMS Displacement 0.003849 0.001200 NO Predicted change in Energy=-1.616111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000508 -0.006943 0.059134 2 6 0 -0.001704 0.020300 1.564279 3 6 0 1.213324 0.012426 2.258009 4 6 0 1.214644 -0.025700 3.647346 5 6 0 0.003808 -0.057222 4.351406 6 6 0 -1.210821 -0.048994 3.653744 7 6 0 -1.212135 -0.011521 2.262154 8 1 0 -2.149693 0.001086 1.716815 9 1 0 -2.146711 -0.069648 4.200248 10 6 0 0.065001 -0.096434 5.839011 11 8 0 -1.161500 -0.117502 6.418077 12 1 0 -1.001242 -0.137912 7.379808 13 8 0 1.090162 -0.098605 6.489229 14 1 0 2.144129 -0.029056 4.206466 15 1 0 2.149302 0.044061 1.710085 16 9 0 -1.129236 0.521587 -0.457394 17 9 0 1.042396 0.682327 -0.453376 18 9 0 0.096243 -1.271131 -0.411930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505393 0.000000 3 C 2.511244 1.399148 0.000000 4 C 3.788105 2.412630 1.389860 0.000000 5 C 4.292568 2.788211 2.418696 1.401007 0.000000 6 C 3.793456 2.415084 2.797914 2.425585 1.400758 7 C 2.514721 1.397564 2.425581 2.794318 2.417764 8 H 2.715020 2.153484 3.406303 3.878972 3.403239 9 H 4.665116 3.399630 3.881864 3.406808 2.155861 10 C 5.780929 4.276846 3.762190 2.475900 1.489379 11 O 6.465186 4.992341 4.791955 3.651224 2.373331 12 H 7.390055 5.902922 5.582090 4.342121 3.191842 13 O 6.522413 5.045933 4.234468 2.845543 2.398367 14 H 4.668614 3.404142 2.159769 1.084698 2.145408 15 H 2.710268 2.156073 1.085024 2.152076 3.404407 16 F 1.349988 2.368498 3.622188 4.758381 4.974271 17 F 1.350293 2.366296 2.798141 4.164960 4.971070 18 F 1.352493 2.362793 3.166064 4.390858 4.916451 6 7 8 9 10 6 C 0.000000 7 C 1.392095 0.000000 8 H 2.153064 1.084697 0.000000 9 H 1.083967 2.152445 2.484442 0.000000 10 C 2.530882 3.798973 4.680478 2.752804 0.000000 11 O 2.765621 4.157582 4.805460 2.427281 1.356489 12 H 3.733013 5.123557 5.779944 3.380290 1.874206 13 O 3.651980 4.814179 5.769102 3.964546 1.213979 14 H 3.400233 3.878810 4.963484 4.291036 2.644337 15 H 3.882898 3.406924 4.299215 4.966848 4.627320 16 F 4.151347 2.772547 2.457527 4.804004 6.438391 17 F 4.741335 3.597004 3.919599 5.691406 6.415287 18 F 4.442042 3.232522 3.345792 5.267504 6.360437 11 12 13 14 15 11 O 0.000000 12 H 0.975206 0.000000 13 O 2.252865 2.273466 0.000000 14 H 3.978218 4.469374 2.515291 0.000000 15 H 5.757838 6.488822 4.897178 2.497458 0.000000 16 F 6.905185 7.865943 7.318876 5.724484 3.959143 17 F 7.260424 8.136832 6.986552 4.840869 2.512606 18 F 7.040012 7.949833 7.070268 5.202515 3.232294 16 17 18 16 F 0.000000 17 F 2.177577 0.000000 18 F 2.172028 2.170927 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.570005 0.012609 0.003563 2 6 0 -1.065443 0.000256 -0.044894 3 6 0 -0.383078 -1.221175 -0.034885 4 6 0 1.006586 -1.235328 -0.016317 5 6 0 1.722330 -0.030988 -0.006576 6 6 0 1.036025 1.190079 -0.016879 7 6 0 -0.355883 1.204253 -0.034764 8 1 0 -0.892543 2.146784 -0.048875 9 1 0 1.591507 2.120890 -0.013093 10 6 0 3.209703 -0.105930 0.012281 11 8 0 3.800468 1.115159 0.013175 12 1 0 4.760849 0.945975 0.021609 13 8 0 3.850258 -1.137155 0.015339 14 1 0 1.556969 -2.170007 -0.011728 15 1 0 -0.940137 -2.152168 -0.049630 16 9 0 -3.083371 1.142049 -0.528685 17 9 0 -3.101967 -1.030975 -0.668181 18 9 0 -3.023979 -0.066425 1.275136 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2907988 0.3719288 0.3392026 Standard basis: 6-31G(d) (6D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 384 primitive gaussians, 205 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 781.8191655585 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 205 RedAO= T EigKep= 4.19D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Initial guess from the checkpoint file: "/scratch/webmo-13362/379173/Gau-6666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000140 -0.000091 0.000003 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=227451593. 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) = -757.858057666 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0081 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 -0.000063687 0.000268842 -0.001092635 2 6 0.000088692 -0.000779203 0.001396606 3 6 -0.000013682 0.000271998 -0.000689111 4 6 -0.000078989 0.000036586 0.000267927 5 6 0.000024145 -0.000467156 0.000087362 6 6 0.000073723 0.000025119 0.000239968 7 6 -0.000023775 0.000247816 -0.000704560 8 1 0.000025026 -0.000038345 0.000033209 9 1 0.000021163 -0.000014137 0.000031542 10 6 0.000028607 0.001444588 -0.000057769 11 8 0.000039815 -0.000437051 0.000057303 12 1 -0.000009633 -0.000002702 0.000013288 13 8 -0.000055545 -0.000555238 0.000041845 14 1 -0.000025168 -0.000006388 0.000025352 15 1 -0.000030798 -0.000035822 0.000021440 16 9 -0.000754883 0.000289133 0.000046119 17 9 0.000678221 0.000316261 0.000094178 18 9 0.000076767 -0.000564301 0.000187937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444588 RMS 0.000419564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000758276 RMS 0.000231118 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 3.54D-06 DEPred=-1.62D-05 R=-2.19D-01 Trust test=-2.19D-01 RLast= 3.48D-02 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 1 1 0 Eigenvalues --- 0.00338 0.00977 0.01476 0.01742 0.02007 Eigenvalues --- 0.02102 0.02112 0.02132 0.02135 0.02151 Eigenvalues --- 0.02162 0.02224 0.06311 0.10559 0.10731 Eigenvalues --- 0.15638 0.15999 0.16000 0.16002 0.16061 Eigenvalues --- 0.20567 0.22001 0.23425 0.24874 0.24967 Eigenvalues --- 0.24999 0.25000 0.25004 0.25122 0.27457 Eigenvalues --- 0.32679 0.34142 0.35108 0.35195 0.35381 Eigenvalues --- 0.35460 0.41061 0.42054 0.44958 0.45350 Eigenvalues --- 0.46067 0.47858 0.52378 0.52956 0.56695 Eigenvalues --- 0.97426 1.14541 1.16057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-9.62937667D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.34245 0.33645 0.32110 Iteration 1 RMS(Cart)= 0.00253237 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84478 0.00076 0.00321 -0.00016 0.00305 2.84783 R2 2.55111 0.00073 0.00105 -0.00010 0.00095 2.55206 R3 2.55168 0.00065 0.00103 -0.00012 0.00091 2.55260 R4 2.55584 0.00047 0.00124 -0.00029 0.00096 2.55680 R5 2.64401 -0.00025 -0.00075 0.00003 -0.00073 2.64328 R6 2.64101 -0.00024 -0.00065 -0.00001 -0.00066 2.64036 R7 2.62645 0.00036 0.00092 -0.00009 0.00083 2.62729 R8 2.05040 -0.00004 -0.00026 0.00008 -0.00018 2.05022 R9 2.64752 0.00000 -0.00007 0.00006 0.00000 2.64751 R10 2.04978 -0.00001 0.00002 -0.00002 -0.00001 2.04978 R11 2.64705 0.00003 0.00001 0.00005 0.00006 2.64711 R12 2.81452 0.00004 -0.00013 0.00012 -0.00001 2.81451 R13 2.63068 0.00035 0.00090 -0.00009 0.00081 2.63149 R14 2.04840 0.00000 0.00003 -0.00002 0.00001 2.04841 R15 2.04978 -0.00004 -0.00027 0.00008 -0.00019 2.04959 R16 2.56339 0.00001 0.00022 -0.00009 0.00014 2.56353 R17 2.29409 -0.00002 0.00001 -0.00002 -0.00001 2.29408 R18 1.84287 0.00001 0.00000 0.00001 0.00001 1.84288 A1 1.95437 -0.00036 -0.00071 -0.00007 -0.00078 1.95359 A2 1.95130 -0.00043 -0.00117 -0.00008 -0.00125 1.95005 A3 1.94470 -0.00049 -0.00081 -0.00049 -0.00130 1.94340 A4 1.87617 0.00053 0.00131 0.00042 0.00173 1.87790 A5 1.86703 0.00045 0.00091 0.00021 0.00112 1.86815 A6 1.86536 0.00040 0.00069 0.00005 0.00074 1.86609 A7 2.08790 -0.00011 -0.00059 0.00009 -0.00049 2.08741 A8 2.09454 -0.00015 -0.00060 0.00003 -0.00056 2.09398 A9 2.09949 0.00026 0.00154 -0.00010 0.00144 2.10094 A10 2.09049 -0.00012 -0.00090 0.00007 -0.00083 2.08966 A11 2.09274 0.00007 0.00082 -0.00016 0.00066 2.09340 A12 2.09992 0.00006 0.00009 0.00008 0.00018 2.10010 A13 2.09688 0.00003 0.00014 0.00001 0.00016 2.09703 A14 2.11317 0.00002 0.00027 -0.00008 0.00019 2.11336 A15 2.07314 -0.00005 -0.00041 0.00007 -0.00035 2.07279 A16 2.09323 -0.00007 0.00001 -0.00008 -0.00007 2.09316 A17 2.05672 0.00004 0.00002 0.00003 0.00006 2.05677 A18 2.13323 0.00003 -0.00003 0.00005 0.00001 2.13324 A19 2.09308 0.00004 0.00017 0.00002 0.00019 2.09327 A20 2.09145 -0.00006 -0.00049 0.00009 -0.00040 2.09105 A21 2.09866 0.00002 0.00032 -0.00011 0.00021 2.09886 A22 2.09320 -0.00014 -0.00096 0.00007 -0.00089 2.09231 A23 2.09128 0.00008 0.00093 -0.00017 0.00076 2.09204 A24 2.09868 0.00005 0.00005 0.00009 0.00014 2.09881 A25 1.97103 0.00006 0.00016 0.00004 0.00022 1.97126 A26 2.17695 0.00006 0.00030 -0.00003 0.00029 2.17724 A27 2.13515 -0.00012 -0.00047 -0.00001 -0.00046 2.13469 A28 1.84702 0.00003 -0.00019 0.00017 -0.00002 1.84701 D1 -2.71436 0.00004 0.00334 0.00197 0.00531 -2.70905 D2 0.48077 -0.00012 -0.00558 0.00149 -0.00410 0.47667 D3 -0.60767 0.00017 0.00370 0.00241 0.00611 -0.60157 D4 2.58745 0.00001 -0.00522 0.00193 -0.00330 2.58415 D5 1.47847 0.00006 0.00322 0.00209 0.00532 1.48378 D6 -1.60960 -0.00010 -0.00569 0.00161 -0.00409 -1.61369 D7 -3.08918 -0.00010 -0.00661 0.00008 -0.00654 -3.09572 D8 0.06090 -0.00011 -0.00820 0.00056 -0.00763 0.05327 D9 -0.00127 0.00004 0.00228 0.00056 0.00285 0.00157 D10 -3.13437 0.00003 0.00070 0.00105 0.00175 -3.13262 D11 3.08957 0.00010 0.00660 -0.00008 0.00652 3.09609 D12 -0.06052 0.00011 0.00804 -0.00051 0.00753 -0.05299 D13 0.00187 -0.00005 -0.00233 -0.00057 -0.00290 -0.00104 D14 3.13496 -0.00004 -0.00089 -0.00100 -0.00189 3.13307 D15 0.00088 -0.00002 -0.00111 0.00006 -0.00105 -0.00017 D16 -3.13788 -0.00001 -0.00075 -0.00021 -0.00096 -3.13884 D17 3.13394 -0.00001 0.00048 -0.00044 0.00005 3.13399 D18 -0.00482 0.00000 0.00084 -0.00070 0.00014 -0.00467 D19 -0.00108 -0.00001 -0.00001 -0.00066 -0.00067 -0.00175 D20 -3.14083 0.00001 0.00040 -0.00032 0.00008 -3.14075 D21 3.13775 -0.00001 -0.00036 -0.00040 -0.00076 3.13699 D22 -0.00200 0.00001 0.00005 -0.00006 -0.00001 -0.00201 D23 0.00167 0.00001 -0.00003 0.00065 0.00062 0.00229 D24 -3.13758 0.00001 0.00041 0.00042 0.00083 -3.13675 D25 3.14133 -0.00001 -0.00046 0.00029 -0.00017 3.14116 D26 0.00209 -0.00001 -0.00001 0.00006 0.00004 0.00213 D27 3.13578 0.00034 0.00512 -0.00016 0.00496 3.14073 D28 0.00454 -0.00037 -0.00561 -0.00023 -0.00584 -0.00130 D29 -0.00393 0.00036 0.00553 0.00020 0.00573 0.00180 D30 -3.13517 -0.00035 -0.00519 0.00012 -0.00507 -3.14023 D31 -0.00206 0.00002 0.00120 -0.00004 0.00116 -0.00090 D32 -3.13512 0.00001 -0.00025 0.00039 0.00014 -3.13497 D33 3.13718 0.00002 0.00075 0.00020 0.00095 3.13812 D34 0.00412 0.00001 -0.00070 0.00063 -0.00007 0.00405 D35 -3.13693 -0.00035 -0.00521 -0.00005 -0.00526 3.14099 D36 -0.00540 0.00034 0.00522 0.00002 0.00523 -0.00017 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.009863 0.001800 NO RMS Displacement 0.002533 0.001200 NO Predicted change in Energy=-1.352355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000406 -0.006677 0.057965 2 6 0 -0.001694 0.015081 1.564815 3 6 0 1.213469 0.010329 2.257557 4 6 0 1.214611 -0.025015 3.647408 5 6 0 0.003800 -0.055542 4.351551 6 6 0 -1.210830 -0.048320 3.653817 7 6 0 -1.212358 -0.013574 2.261726 8 1 0 -2.149837 -0.001626 1.716440 9 1 0 -2.146530 -0.067425 4.200713 10 6 0 0.064948 -0.091634 5.839234 11 8 0 -1.161457 -0.118170 6.418444 12 1 0 -1.000972 -0.140854 7.380092 13 8 0 1.089966 -0.097886 6.489644 14 1 0 2.143908 -0.026849 4.206843 15 1 0 2.149333 0.041136 1.709582 16 9 0 -1.129810 0.524853 -0.455764 17 9 0 1.044153 0.683579 -0.450694 18 9 0 0.095369 -1.270284 -0.416261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507009 0.000000 3 C 2.511975 1.398762 0.000000 4 C 3.789292 2.412094 1.390301 0.000000 5 C 4.293865 2.787636 2.419183 1.401004 0.000000 6 C 3.794599 2.414531 2.798251 2.425562 1.400790 7 C 2.515434 1.397216 2.425948 2.794713 2.418299 8 H 2.715531 2.153552 3.406579 3.879265 3.403655 9 H 4.666410 3.399277 3.882202 3.406642 2.155646 10 C 5.782253 4.276270 3.762699 2.475936 1.489376 11 O 6.466688 4.992046 4.792678 3.651440 2.373561 12 H 7.391502 5.902569 5.582739 4.342252 3.192007 13 O 6.523952 5.045633 4.235271 2.845900 2.398539 14 H 4.669924 3.403774 2.160281 1.084695 2.145187 15 H 2.710721 2.156051 1.084927 2.152500 3.404800 16 F 1.350492 2.369652 3.621851 4.757592 4.973148 17 F 1.350776 2.367058 2.795811 4.162404 4.968923 18 F 1.353000 2.363524 3.168504 4.395089 4.920977 6 7 8 9 10 6 C 0.000000 7 C 1.392526 0.000000 8 H 2.153449 1.084595 0.000000 9 H 1.083971 2.152962 2.485146 0.000000 10 C 2.530915 3.799495 4.680898 2.752448 0.000000 11 O 2.765950 4.158345 4.806175 2.427195 1.356561 12 H 3.733327 5.124310 5.780677 3.380258 1.874261 13 O 3.652127 4.814882 5.769667 3.964220 1.213975 14 H 3.400084 3.879198 4.963767 4.290634 2.644045 15 H 3.883137 3.407172 4.299388 4.967087 4.627777 16 F 4.150150 2.771546 2.456848 4.802841 6.436963 17 F 4.740004 3.596538 3.920147 5.690347 6.412721 18 F 4.445772 3.234360 3.346469 5.271567 6.365638 11 12 13 14 15 11 O 0.000000 12 H 0.975211 0.000000 13 O 2.252640 2.273053 0.000000 14 H 3.978060 4.469092 2.515357 0.000000 15 H 5.758480 6.489394 4.898018 2.498192 0.000000 16 F 6.904290 7.865139 7.318053 5.723767 3.959227 17 F 7.258965 8.135321 6.984345 4.838059 2.510168 18 F 7.044158 7.953659 7.074974 5.207277 3.233852 16 17 18 16 F 0.000000 17 F 2.179756 0.000000 18 F 2.173739 2.172316 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.571175 0.012754 0.003364 2 6 0 -1.064825 0.000300 -0.039435 3 6 0 -0.383510 -1.221294 -0.032201 4 6 0 1.006629 -1.235313 -0.016241 5 6 0 1.722454 -0.031015 -0.007647 6 6 0 1.036108 1.190069 -0.017275 7 6 0 -0.356259 1.204501 -0.032609 8 1 0 -0.892844 2.146963 -0.046319 9 1 0 1.591968 2.120665 -0.015156 10 6 0 3.209858 -0.105959 0.008297 11 8 0 3.800858 1.115081 0.014488 12 1 0 4.761183 0.945684 0.025357 13 8 0 3.850651 -1.137008 0.015720 14 1 0 1.557295 -2.169828 -0.012923 15 1 0 -0.940616 -2.152159 -0.046003 16 9 0 -3.081697 1.142510 -0.532218 17 9 0 -3.099243 -1.032863 -0.669260 18 9 0 -3.028475 -0.065222 1.274350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2893216 0.3718638 0.3391393 Standard basis: 6-31G(d) (6D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 384 primitive gaussians, 205 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 781.6909698165 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 205 RedAO= T EigKep= 4.19D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Initial guess from the checkpoint file: "/scratch/webmo-13362/379173/Gau-6666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000195 0.000112 -0.000005 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=227451593. 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) = -757.858070864 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0082 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 0.000031424 -0.000129739 -0.000055948 2 6 0.000013894 0.000010630 0.000038577 3 6 0.000002056 0.000006966 -0.000006634 4 6 -0.000010904 -0.000001229 0.000008582 5 6 0.000001708 0.000007239 0.000003381 6 6 0.000005875 -0.000006022 0.000001644 7 6 -0.000002668 -0.000011775 -0.000007876 8 1 -0.000003227 -0.000000832 -0.000001637 9 1 -0.000001576 -0.000001927 0.000000975 10 6 -0.000016601 0.000003050 0.000025479 11 8 0.000017537 -0.000000010 -0.000016529 12 1 0.000002906 0.000001533 -0.000003531 13 8 0.000005217 0.000002572 -0.000009577 14 1 0.000001529 0.000003466 -0.000001451 15 1 -0.000007470 0.000004380 -0.000001062 16 9 -0.000012020 0.000017837 -0.000001693 17 9 -0.000004282 0.000021807 -0.000009172 18 9 -0.000023399 0.000072054 0.000036471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129739 RMS 0.000024823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083370 RMS 0.000012472 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.32D-05 DEPred=-1.35D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 3.5676D-01 7.1570D-02 Trust test= 9.76D-01 RLast= 2.39D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00330 0.00977 0.01483 0.01741 0.01996 Eigenvalues --- 0.02103 0.02112 0.02131 0.02135 0.02150 Eigenvalues --- 0.02162 0.02224 0.06614 0.10579 0.10848 Eigenvalues --- 0.15646 0.15999 0.16000 0.16003 0.16058 Eigenvalues --- 0.20909 0.22001 0.23430 0.24869 0.24949 Eigenvalues --- 0.24997 0.25000 0.25004 0.25156 0.27264 Eigenvalues --- 0.34125 0.35090 0.35112 0.35380 0.35459 Eigenvalues --- 0.39228 0.42040 0.43283 0.45140 0.45371 Eigenvalues --- 0.46069 0.48253 0.52379 0.52896 0.60066 Eigenvalues --- 0.97420 1.13828 1.16051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.22038241D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98092 0.00625 0.00932 0.00350 Iteration 1 RMS(Cart)= 0.00069496 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84783 0.00003 -0.00001 0.00013 0.00012 2.84796 R2 2.55206 0.00002 0.00000 0.00000 -0.00001 2.55205 R3 2.55260 0.00001 0.00000 -0.00001 -0.00001 2.55259 R4 2.55680 -0.00008 0.00000 -0.00010 -0.00010 2.55670 R5 2.64328 -0.00001 0.00000 -0.00002 -0.00002 2.64326 R6 2.64036 0.00000 0.00000 -0.00001 -0.00001 2.64035 R7 2.62729 0.00001 0.00000 0.00002 0.00001 2.62730 R8 2.05022 -0.00001 0.00000 -0.00001 -0.00001 2.05020 R9 2.64751 -0.00001 0.00000 -0.00001 -0.00001 2.64750 R10 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R11 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R12 2.81451 0.00000 0.00000 -0.00001 -0.00001 2.81450 R13 2.63149 0.00000 0.00000 0.00000 0.00000 2.63149 R14 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R15 2.04959 0.00000 0.00000 0.00001 0.00001 2.04960 R16 2.56353 -0.00002 0.00000 -0.00005 -0.00005 2.56348 R17 2.29408 0.00000 0.00000 0.00000 0.00000 2.29408 R18 1.84288 0.00000 0.00000 -0.00001 -0.00001 1.84287 A1 1.95359 -0.00002 0.00000 -0.00013 -0.00012 1.95346 A2 1.95005 0.00001 0.00000 0.00004 0.00005 1.95010 A3 1.94340 0.00000 0.00001 0.00000 0.00001 1.94341 A4 1.87790 -0.00001 -0.00001 -0.00009 -0.00011 1.87779 A5 1.86815 0.00001 -0.00001 0.00002 0.00002 1.86816 A6 1.86609 0.00002 0.00000 0.00017 0.00017 1.86626 A7 2.08741 0.00002 0.00000 0.00008 0.00008 2.08749 A8 2.09398 -0.00002 0.00000 -0.00010 -0.00010 2.09388 A9 2.10094 0.00000 0.00000 0.00002 0.00002 2.10095 A10 2.08966 0.00000 0.00000 -0.00002 -0.00002 2.08964 A11 2.09340 0.00000 0.00000 -0.00001 -0.00001 2.09339 A12 2.10010 0.00001 0.00000 0.00003 0.00003 2.10013 A13 2.09703 0.00000 0.00000 0.00001 0.00001 2.09704 A14 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11335 A15 2.07279 0.00000 0.00000 0.00000 0.00000 2.07280 A16 2.09316 0.00000 0.00000 -0.00001 -0.00001 2.09316 A17 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 A18 2.13324 0.00000 0.00000 0.00001 0.00001 2.13325 A19 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A20 2.09105 0.00000 0.00000 0.00001 0.00001 2.09106 A21 2.09886 0.00000 0.00000 -0.00001 -0.00001 2.09885 A22 2.09231 0.00000 0.00000 -0.00001 -0.00001 2.09230 A23 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A24 2.09881 0.00000 0.00000 0.00001 0.00001 2.09882 A25 1.97126 -0.00001 0.00000 -0.00004 -0.00004 1.97121 A26 2.17724 -0.00001 0.00000 -0.00002 -0.00002 2.17722 A27 2.13469 0.00002 0.00000 0.00006 0.00006 2.13475 A28 1.84701 0.00000 0.00000 -0.00001 -0.00001 1.84699 D1 -2.70905 0.00001 -0.00005 0.00165 0.00160 -2.70745 D2 0.47667 0.00001 -0.00001 0.00175 0.00173 0.47841 D3 -0.60157 -0.00001 -0.00006 0.00147 0.00141 -0.60016 D4 2.58415 -0.00001 -0.00002 0.00157 0.00154 2.58569 D5 1.48378 0.00002 -0.00005 0.00171 0.00166 1.48544 D6 -1.61369 0.00002 -0.00001 0.00181 0.00179 -1.61189 D7 -3.09572 0.00000 0.00002 0.00013 0.00015 -3.09557 D8 0.05327 0.00000 0.00001 0.00015 0.00017 0.05344 D9 0.00157 0.00000 -0.00002 0.00003 0.00001 0.00158 D10 -3.13262 0.00000 -0.00002 0.00005 0.00003 -3.13260 D11 3.09609 0.00000 -0.00002 -0.00014 -0.00016 3.09593 D12 -0.05299 0.00000 -0.00001 -0.00016 -0.00018 -0.05317 D13 -0.00104 0.00000 0.00002 -0.00004 -0.00002 -0.00105 D14 3.13307 0.00000 0.00002 -0.00006 -0.00004 3.13303 D15 -0.00017 0.00000 0.00000 -0.00001 -0.00001 -0.00019 D16 -3.13884 0.00000 0.00001 -0.00003 -0.00002 -3.13887 D17 3.13399 0.00000 0.00001 -0.00004 -0.00003 3.13396 D18 -0.00467 0.00000 0.00001 -0.00005 -0.00004 -0.00472 D19 -0.00175 0.00000 0.00002 0.00001 0.00003 -0.00173 D20 -3.14075 0.00000 0.00001 -0.00007 -0.00006 -3.14081 D21 3.13699 0.00000 0.00001 0.00002 0.00003 3.13702 D22 -0.00201 0.00000 0.00000 -0.00006 -0.00005 -0.00206 D23 0.00229 0.00000 -0.00001 -0.00002 -0.00003 0.00225 D24 -3.13675 0.00000 -0.00001 -0.00001 -0.00002 -3.13676 D25 3.14116 0.00000 -0.00001 0.00007 0.00006 3.14122 D26 0.00213 0.00000 0.00000 0.00008 0.00008 0.00221 D27 3.14073 0.00000 0.00003 0.00004 0.00007 3.14081 D28 -0.00130 0.00000 -0.00002 0.00005 0.00003 -0.00127 D29 0.00180 0.00000 0.00002 -0.00004 -0.00002 0.00179 D30 -3.14023 0.00000 -0.00003 -0.00003 -0.00006 -3.14029 D31 -0.00090 0.00000 0.00000 0.00003 0.00003 -0.00087 D32 -3.13497 0.00000 -0.00001 0.00006 0.00005 -3.13492 D33 3.13812 0.00000 -0.00001 0.00002 0.00001 3.13814 D34 0.00405 0.00000 -0.00001 0.00005 0.00004 0.00409 D35 3.14099 0.00000 -0.00002 0.00000 -0.00002 3.14097 D36 -0.00017 0.00000 0.00002 -0.00001 0.00002 -0.00015 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003607 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-4.541370D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000408 -0.006806 0.057933 2 6 0 -0.001604 0.015155 1.564845 3 6 0 1.213539 0.010693 2.257604 4 6 0 1.214639 -0.024646 3.647463 5 6 0 0.003821 -0.055441 4.351574 6 6 0 -1.210788 -0.048523 3.653801 7 6 0 -1.212282 -0.013773 2.261710 8 1 0 -2.149748 -0.002010 1.716384 9 1 0 -2.146507 -0.067850 4.200660 10 6 0 0.064938 -0.091597 5.839250 11 8 0 -1.161479 -0.118488 6.418361 12 1 0 -1.001044 -0.141204 7.380013 13 8 0 1.089953 -0.097654 6.489664 14 1 0 2.143925 -0.026278 4.206918 15 1 0 2.149392 0.041737 1.709637 16 9 0 -1.129118 0.526306 -0.455667 17 9 0 1.044969 0.682067 -0.450916 18 9 0 0.093460 -1.270565 -0.416121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507073 0.000000 3 C 2.512080 1.398752 0.000000 4 C 3.789380 2.412080 1.390309 0.000000 5 C 4.293918 2.787628 2.419194 1.400999 0.000000 6 C 3.794602 2.414523 2.798255 2.425552 1.400789 7 C 2.515412 1.397211 2.425947 2.794704 2.418300 8 H 2.715448 2.153552 3.406579 3.879262 3.403666 9 H 4.666386 3.399268 3.882208 3.406639 2.155653 10 C 5.782299 4.276256 3.762703 2.475929 1.489370 11 O 6.466646 4.991973 4.792630 3.651386 2.373502 12 H 7.391470 5.902501 5.582699 4.342208 3.191952 13 O 6.523996 5.045599 4.235250 2.845871 2.398519 14 H 4.670023 3.403757 2.160280 1.084696 2.145185 15 H 2.710833 2.156027 1.084920 2.152519 3.404812 16 F 1.350489 2.369606 3.621565 4.757354 4.973082 17 F 1.350771 2.367145 2.795575 4.162324 4.969086 18 F 1.352949 2.363543 3.169385 4.395687 4.920922 6 7 8 9 10 6 C 0.000000 7 C 1.392526 0.000000 8 H 2.153461 1.084602 0.000000 9 H 1.083973 2.152958 2.485150 0.000000 10 C 2.530913 3.799492 4.680906 2.752459 0.000000 11 O 2.765885 4.158281 4.806124 2.427148 1.356537 12 H 3.733261 5.124246 5.780622 3.380200 1.874228 13 O 3.652115 4.814865 5.769663 3.964228 1.213973 14 H 3.400077 3.879189 4.963766 4.290637 2.644042 15 H 3.883133 3.407156 4.299368 4.967086 4.627788 16 F 4.150281 2.771775 2.457359 4.803070 6.436890 17 F 4.740348 3.596903 3.920634 5.690786 6.412893 18 F 4.445077 3.233460 3.344966 5.270544 6.365567 11 12 13 14 15 11 O 0.000000 12 H 0.975207 0.000000 13 O 2.252657 2.273079 0.000000 14 H 3.978024 4.469068 2.515329 0.000000 15 H 5.758439 6.489367 4.898009 2.498213 0.000000 16 F 6.904280 7.865104 7.317871 5.723448 3.958784 17 F 7.259220 8.135564 6.984385 4.837858 2.509534 18 F 7.043600 7.953182 7.075209 5.208180 3.235403 16 17 18 16 F 0.000000 17 F 2.179665 0.000000 18 F 2.173707 2.172407 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.571208 0.012700 0.003452 2 6 0 -1.064800 0.000165 -0.039531 3 6 0 -0.383454 -1.221400 -0.032274 4 6 0 1.006693 -1.235354 -0.016302 5 6 0 1.722473 -0.031035 -0.007735 6 6 0 1.036075 1.190020 -0.017372 7 6 0 -0.356292 1.204395 -0.032728 8 1 0 -0.892927 2.146836 -0.046496 9 1 0 1.591888 2.120646 -0.015260 10 6 0 3.209872 -0.105921 0.008305 11 8 0 3.800762 1.115145 0.014551 12 1 0 4.761094 0.945814 0.025504 13 8 0 3.850682 -1.136959 0.015799 14 1 0 1.557390 -2.169852 -0.012945 15 1 0 -0.940541 -2.152268 -0.046084 16 9 0 -3.081641 1.141605 -0.533996 17 9 0 -3.099432 -1.033893 -0.667521 18 9 0 -3.028328 -0.063054 1.274583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2893230 0.3718645 0.3391415 Standard basis: 6-31G(d) (6D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 384 primitive gaussians, 205 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 781.6924739125 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 205 RedAO= T EigKep= 4.19D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Initial guess from the checkpoint file: "/scratch/webmo-13362/379173/Gau-6666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000302 -0.000004 -0.000001 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=227451593. 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) = -757.858070916 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0082 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 0.000014173 -0.000074977 -0.000000188 2 6 0.000030368 -0.000000623 0.000001409 3 6 -0.000003600 0.000007978 -0.000003748 4 6 -0.000006664 0.000002308 0.000007508 5 6 0.000008966 0.000000981 -0.000003727 6 6 -0.000002889 -0.000001434 -0.000005854 7 6 -0.000009000 -0.000010245 -0.000000956 8 1 -0.000002279 -0.000002995 0.000001032 9 1 0.000000433 -0.000001761 0.000000855 10 6 -0.000005278 0.000000480 0.000001458 11 8 0.000011305 0.000001217 0.000001038 12 1 -0.000000306 0.000001400 0.000002364 13 8 0.000000402 0.000004257 0.000000738 14 1 0.000000868 0.000004300 -0.000000710 15 1 -0.000004086 0.000002180 -0.000000473 16 9 -0.000034158 0.000011616 -0.000012788 17 9 0.000010394 -0.000002532 -0.000008394 18 9 -0.000008652 0.000057849 0.000020438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074977 RMS 0.000015520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063443 RMS 0.000009398 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.14D-08 DEPred=-4.54D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.02D-03 DXMaxT set to 2.12D-01 ITU= 0 1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00977 0.01499 0.01749 0.01994 Eigenvalues --- 0.02109 0.02113 0.02131 0.02135 0.02150 Eigenvalues --- 0.02162 0.02224 0.06632 0.10562 0.13462 Eigenvalues --- 0.15694 0.15990 0.16000 0.16073 0.16312 Eigenvalues --- 0.21380 0.21991 0.23319 0.23511 0.24929 Eigenvalues --- 0.24998 0.25000 0.25059 0.26133 0.32382 Eigenvalues --- 0.34806 0.35111 0.35249 0.35380 0.35523 Eigenvalues --- 0.39695 0.42096 0.43421 0.45187 0.45402 Eigenvalues --- 0.46306 0.48431 0.52403 0.53860 0.60625 Eigenvalues --- 0.97423 1.07277 1.17067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.27303228D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.14026 -1.93548 -0.06932 -0.06969 -0.06578 Iteration 1 RMS(Cart)= 0.00358330 RMS(Int)= 0.00001149 Iteration 2 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84796 0.00000 0.00022 0.00002 0.00024 2.84820 R2 2.55205 0.00004 -0.00003 0.00012 0.00008 2.55214 R3 2.55259 0.00001 -0.00005 0.00005 0.00000 2.55259 R4 2.55670 -0.00006 -0.00027 -0.00013 -0.00040 2.55630 R5 2.64326 -0.00001 -0.00004 -0.00004 -0.00008 2.64318 R6 2.64035 0.00001 -0.00002 0.00005 0.00003 2.64037 R7 2.62730 0.00001 0.00001 0.00005 0.00006 2.62736 R8 2.05020 0.00000 -0.00001 -0.00004 -0.00005 2.05015 R9 2.64750 0.00000 -0.00001 -0.00004 -0.00005 2.64746 R10 2.04978 0.00000 0.00000 0.00001 0.00000 2.04978 R11 2.64711 0.00000 0.00001 0.00002 0.00003 2.64714 R12 2.81450 0.00001 0.00000 0.00003 0.00003 2.81453 R13 2.63149 0.00000 -0.00002 -0.00002 -0.00004 2.63145 R14 2.04841 0.00000 0.00001 0.00000 0.00001 2.04842 R15 2.04960 0.00000 0.00004 0.00001 0.00005 2.04965 R16 2.56348 -0.00001 -0.00012 -0.00002 -0.00014 2.56335 R17 2.29408 0.00000 -0.00001 0.00000 -0.00001 2.29407 R18 1.84287 0.00000 -0.00001 0.00001 -0.00001 1.84287 A1 1.95346 0.00000 -0.00028 -0.00005 -0.00033 1.95313 A2 1.95010 0.00001 0.00008 0.00011 0.00020 1.95029 A3 1.94341 0.00000 -0.00008 0.00007 -0.00001 1.94340 A4 1.87779 0.00000 -0.00014 0.00002 -0.00012 1.87768 A5 1.86816 0.00000 0.00008 -0.00010 -0.00002 1.86814 A6 1.86626 -0.00001 0.00037 -0.00007 0.00030 1.86657 A7 2.08749 0.00002 0.00019 0.00027 0.00046 2.08795 A8 2.09388 -0.00002 -0.00021 -0.00030 -0.00051 2.09337 A9 2.10095 0.00000 0.00002 0.00002 0.00004 2.10099 A10 2.08964 0.00000 -0.00002 -0.00003 -0.00005 2.08959 A11 2.09339 0.00000 -0.00006 0.00001 -0.00006 2.09334 A12 2.10013 0.00000 0.00008 0.00002 0.00010 2.10023 A13 2.09704 0.00000 0.00003 0.00002 0.00004 2.09708 A14 2.11335 0.00000 -0.00005 0.00000 -0.00005 2.11330 A15 2.07280 0.00000 0.00002 -0.00001 0.00001 2.07280 A16 2.09316 0.00000 -0.00003 0.00000 -0.00003 2.09313 A17 2.05678 0.00000 0.00001 -0.00002 -0.00001 2.05677 A18 2.13325 0.00000 0.00002 0.00001 0.00003 2.13328 A19 2.09327 0.00000 0.00001 0.00000 0.00001 2.09328 A20 2.09106 0.00000 0.00004 0.00000 0.00003 2.09109 A21 2.09885 0.00000 -0.00005 0.00001 -0.00004 2.09881 A22 2.09230 0.00000 0.00000 -0.00001 -0.00001 2.09229 A23 2.09204 0.00000 -0.00004 0.00004 0.00000 2.09204 A24 2.09882 0.00000 0.00004 -0.00003 0.00001 2.09883 A25 1.97121 0.00000 -0.00008 0.00005 -0.00004 1.97117 A26 2.17722 0.00000 -0.00005 0.00000 -0.00005 2.17717 A27 2.13475 0.00000 0.00014 -0.00004 0.00009 2.13485 A28 1.84699 0.00000 0.00001 0.00007 0.00008 1.84707 D1 -2.70745 0.00000 0.00382 0.00442 0.00824 -2.69921 D2 0.47841 0.00000 0.00402 0.00461 0.00863 0.48704 D3 -0.60016 0.00001 0.00350 0.00450 0.00799 -0.59217 D4 2.58569 0.00001 0.00370 0.00468 0.00839 2.59408 D5 1.48544 0.00001 0.00397 0.00453 0.00850 1.49394 D6 -1.61189 0.00001 0.00417 0.00472 0.00890 -1.60300 D7 -3.09557 0.00000 0.00035 0.00008 0.00043 -3.09514 D8 0.05344 0.00000 0.00048 0.00005 0.00053 0.05397 D9 0.00158 0.00000 0.00013 -0.00012 0.00002 0.00160 D10 -3.13260 0.00000 0.00027 -0.00015 0.00012 -3.13247 D11 3.09593 0.00000 -0.00035 -0.00010 -0.00045 3.09548 D12 -0.05317 0.00000 -0.00049 -0.00009 -0.00058 -0.05375 D13 -0.00105 0.00000 -0.00015 0.00009 -0.00007 -0.00112 D14 3.13303 0.00000 -0.00029 0.00010 -0.00019 3.13283 D15 -0.00019 0.00000 -0.00002 0.00005 0.00003 -0.00015 D16 -3.13887 0.00000 -0.00009 0.00008 -0.00001 -3.13887 D17 3.13396 0.00000 -0.00016 0.00008 -0.00008 3.13389 D18 -0.00472 0.00000 -0.00023 0.00011 -0.00012 -0.00483 D19 -0.00173 0.00000 -0.00008 0.00005 -0.00003 -0.00176 D20 -3.14081 0.00000 -0.00020 0.00002 -0.00018 -3.14099 D21 3.13702 0.00000 -0.00001 0.00002 0.00001 3.13703 D22 -0.00206 0.00000 -0.00013 -0.00001 -0.00014 -0.00220 D23 0.00225 0.00000 0.00006 -0.00008 -0.00001 0.00224 D24 -3.13676 0.00000 0.00005 -0.00001 0.00004 -3.13672 D25 3.14122 0.00000 0.00019 -0.00005 0.00014 3.14136 D26 0.00221 0.00000 0.00017 0.00002 0.00020 0.00240 D27 3.14081 0.00000 0.00012 0.00002 0.00013 3.14094 D28 -0.00127 0.00000 0.00003 0.00000 0.00003 -0.00124 D29 0.00179 0.00000 0.00000 -0.00001 -0.00002 0.00177 D30 -3.14029 0.00000 -0.00009 -0.00003 -0.00012 -3.14041 D31 -0.00087 0.00000 0.00005 0.00001 0.00006 -0.00080 D32 -3.13492 0.00000 0.00019 0.00000 0.00019 -3.13472 D33 3.13814 0.00000 0.00007 -0.00006 0.00001 3.13814 D34 0.00409 0.00000 0.00021 -0.00007 0.00014 0.00422 D35 3.14097 0.00000 -0.00005 -0.00001 -0.00007 3.14090 D36 -0.00015 0.00000 0.00003 0.00000 0.00003 -0.00012 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.018272 0.001800 NO RMS Displacement 0.003583 0.001200 NO Predicted change in Energy=-1.594403D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000327 -0.007179 0.057862 2 6 0 -0.001195 0.015387 1.564894 3 6 0 1.213835 0.012440 2.257777 4 6 0 1.214746 -0.022849 3.647668 5 6 0 0.003901 -0.055142 4.351617 6 6 0 -1.210623 -0.049736 3.653651 7 6 0 -1.211956 -0.014979 2.261580 8 1 0 -2.149377 -0.004202 1.716102 9 1 0 -2.146424 -0.070181 4.200339 10 6 0 0.064889 -0.091407 5.839310 11 8 0 -1.161518 -0.119964 6.418193 12 1 0 -1.001282 -0.142657 7.379876 13 8 0 1.089867 -0.096312 6.489786 14 1 0 2.143969 -0.023329 4.207234 15 1 0 2.149660 0.044713 1.709884 16 9 0 -1.125615 0.533983 -0.455301 17 9 0 1.049480 0.674128 -0.451733 18 9 0 0.083791 -1.271592 -0.415626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507202 0.000000 3 C 2.512491 1.398711 0.000000 4 C 3.789693 2.412037 1.390340 0.000000 5 C 4.294024 2.787620 2.419229 1.400975 0.000000 6 C 3.794457 2.414511 2.798272 2.425526 1.400805 7 C 2.515167 1.397225 2.425949 2.794671 2.418300 8 H 2.714957 2.153586 3.406594 3.879255 3.403695 9 H 4.666114 3.399250 3.882230 3.406633 2.155692 10 C 5.782422 4.276261 3.762744 2.475917 1.489385 11 O 6.466561 4.991912 4.792587 3.651283 2.373424 12 H 7.391445 5.902471 5.582714 4.342177 3.191928 13 O 6.524161 5.045538 4.235221 2.845808 2.398496 14 H 4.670413 3.403703 2.160281 1.084698 2.145169 15 H 2.711365 2.155935 1.084895 2.152588 3.404849 16 F 1.350533 2.369484 3.620197 4.756229 4.972860 17 F 1.350773 2.367412 2.793973 4.161512 4.969632 18 F 1.352736 2.363471 3.173770 4.398725 4.920643 6 7 8 9 10 6 C 0.000000 7 C 1.392505 0.000000 8 H 2.153469 1.084629 0.000000 9 H 1.083978 2.152919 2.485115 0.000000 10 C 2.530963 3.799517 4.680964 2.752559 0.000000 11 O 2.765870 4.158245 4.806135 2.427220 1.356464 12 H 3.733257 5.124221 5.780625 3.380246 1.874217 13 O 3.652135 4.814845 5.769683 3.964320 1.213970 14 H 3.400065 3.879160 4.963762 4.290654 2.644027 15 H 3.883124 3.407110 4.299319 4.967081 4.627846 16 F 4.151077 2.773132 2.460228 4.804378 6.436657 17 F 4.741964 3.598754 3.923305 5.692940 6.413477 18 F 4.441559 3.228849 3.337301 5.265394 6.365329 11 12 13 14 15 11 O 0.000000 12 H 0.975205 0.000000 13 O 2.252647 2.273172 0.000000 14 H 3.977929 4.469060 2.515253 0.000000 15 H 5.758401 6.489402 4.898010 2.498283 0.000000 16 F 6.904626 7.865323 7.317094 5.721890 3.956620 17 F 7.260508 8.136760 6.984260 4.836355 2.505823 18 F 7.041173 7.951209 7.076593 5.212804 3.243187 16 17 18 16 F 0.000000 17 F 2.179608 0.000000 18 F 2.173554 2.172483 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.571284 0.012551 0.003655 2 6 0 -1.064767 -0.000444 -0.039846 3 6 0 -0.383243 -1.221863 -0.032538 4 6 0 1.006937 -1.235525 -0.016540 5 6 0 1.722502 -0.031106 -0.007957 6 6 0 1.035857 1.189829 -0.017647 7 6 0 -0.356491 1.203938 -0.033088 8 1 0 -0.893322 2.146295 -0.047078 9 1 0 1.591460 2.120586 -0.015564 10 6 0 3.209926 -0.105751 0.008350 11 8 0 3.800535 1.115369 0.014755 12 1 0 4.760909 0.946309 0.025937 13 8 0 3.850843 -1.136716 0.016019 14 1 0 1.557787 -2.169935 -0.013135 15 1 0 -0.940216 -2.152769 -0.046432 16 9 0 -3.081472 1.137069 -0.543251 17 9 0 -3.100099 -1.039416 -0.658394 18 9 0 -3.027792 -0.052040 1.275396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2893545 0.3718653 0.3391430 Standard basis: 6-31G(d) (6D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 384 primitive gaussians, 205 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 781.6962992382 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 205 RedAO= T EigKep= 4.19D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Initial guess from the checkpoint file: "/scratch/webmo-13362/379173/Gau-6666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001546 -0.000014 -0.000008 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=227451593. 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) = -757.858071027 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0082 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 0.000007604 0.000080577 0.000124206 2 6 0.000058588 -0.000011751 -0.000070303 3 6 -0.000021294 0.000013165 -0.000009506 4 6 0.000001414 0.000005397 0.000014957 5 6 0.000023310 -0.000008754 -0.000007854 6 6 -0.000025832 0.000005371 -0.000019376 7 6 -0.000019545 -0.000001457 0.000015632 8 1 -0.000000979 -0.000008814 0.000007402 9 1 0.000005164 -0.000002529 0.000004036 10 6 0.000030620 -0.000004640 -0.000046950 11 8 -0.000030952 0.000003607 0.000029712 12 1 0.000002752 0.000001624 0.000005156 13 8 0.000000716 0.000008253 0.000018087 14 1 -0.000001200 0.000005341 0.000000969 15 1 0.000002175 -0.000004843 0.000003631 16 9 -0.000051565 -0.000000691 -0.000024656 17 9 0.000011281 -0.000030593 -0.000003775 18 9 0.000007745 -0.000049263 -0.000041368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124206 RMS 0.000029843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059355 RMS 0.000015169 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.11D-07 DEPred=-1.59D-07 R= 6.97D-01 Trust test= 6.97D-01 RLast= 2.07D-02 DXMaxT set to 2.12D-01 ITU= 0 0 1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00977 0.01503 0.01752 0.02022 Eigenvalues --- 0.02109 0.02114 0.02131 0.02135 0.02150 Eigenvalues --- 0.02164 0.02224 0.06629 0.10547 0.13665 Eigenvalues --- 0.15730 0.15990 0.16002 0.16111 0.16316 Eigenvalues --- 0.21657 0.21987 0.23117 0.23532 0.24952 Eigenvalues --- 0.24999 0.25003 0.25097 0.26355 0.33885 Eigenvalues --- 0.34905 0.35147 0.35374 0.35387 0.36051 Eigenvalues --- 0.39709 0.42142 0.43405 0.45217 0.45448 Eigenvalues --- 0.46669 0.48699 0.52406 0.57208 0.60160 Eigenvalues --- 0.97502 1.09995 1.18708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.61212318D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.06855 -2.54231 1.48187 -0.00255 -0.00555 Iteration 1 RMS(Cart)= 0.00413229 RMS(Int)= 0.00001529 Iteration 2 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84820 -0.00005 0.00009 -0.00016 -0.00007 2.84813 R2 2.55214 0.00005 0.00010 0.00012 0.00022 2.55236 R3 2.55259 0.00000 0.00002 0.00006 0.00009 2.55268 R4 2.55630 0.00006 -0.00028 0.00008 -0.00020 2.55610 R5 2.64318 -0.00001 -0.00006 -0.00005 -0.00010 2.64308 R6 2.64037 0.00003 0.00004 0.00009 0.00013 2.64050 R7 2.62736 0.00001 0.00004 0.00006 0.00010 2.62746 R8 2.05015 0.00000 -0.00003 -0.00002 -0.00006 2.05010 R9 2.64746 -0.00001 -0.00004 -0.00005 -0.00008 2.64738 R10 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R11 2.64714 0.00001 0.00004 0.00003 0.00007 2.64721 R12 2.81453 0.00001 0.00005 -0.00003 0.00002 2.81455 R13 2.63145 -0.00001 -0.00004 -0.00003 -0.00007 2.63138 R14 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R15 2.04965 0.00000 0.00003 0.00000 0.00004 2.04969 R16 2.56335 0.00004 -0.00008 0.00006 -0.00002 2.56332 R17 2.29407 0.00001 0.00000 0.00001 0.00001 2.29408 R18 1.84287 0.00000 0.00000 -0.00001 0.00000 1.84287 A1 1.95313 0.00001 -0.00018 -0.00014 -0.00031 1.95282 A2 1.95029 0.00000 0.00014 0.00011 0.00024 1.95054 A3 1.94340 0.00003 -0.00003 0.00016 0.00013 1.94353 A4 1.87768 0.00001 0.00004 -0.00007 -0.00003 1.87764 A5 1.86814 -0.00002 -0.00004 -0.00015 -0.00020 1.86794 A6 1.86657 -0.00003 0.00008 0.00009 0.00016 1.86673 A7 2.08795 0.00002 0.00037 0.00024 0.00061 2.08856 A8 2.09337 -0.00002 -0.00039 -0.00021 -0.00061 2.09277 A9 2.10099 -0.00001 0.00002 -0.00002 0.00000 2.10099 A10 2.08959 0.00000 -0.00003 0.00000 -0.00003 2.08957 A11 2.09334 0.00000 -0.00004 0.00002 -0.00002 2.09332 A12 2.10023 -0.00001 0.00007 -0.00002 0.00005 2.10028 A13 2.09708 0.00000 0.00003 0.00000 0.00003 2.09711 A14 2.11330 0.00000 -0.00003 0.00002 -0.00002 2.11328 A15 2.07280 0.00000 0.00000 -0.00001 -0.00001 2.07279 A16 2.09313 0.00000 -0.00002 0.00003 0.00001 2.09314 A17 2.05677 0.00000 -0.00001 0.00000 -0.00001 2.05676 A18 2.13328 0.00000 0.00003 -0.00002 0.00001 2.13329 A19 2.09328 0.00000 0.00000 -0.00003 -0.00002 2.09325 A20 2.09109 0.00000 0.00002 -0.00003 -0.00001 2.09108 A21 2.09881 0.00001 -0.00003 0.00006 0.00004 2.09885 A22 2.09229 0.00000 0.00000 0.00002 0.00002 2.09231 A23 2.09204 0.00000 0.00001 0.00003 0.00004 2.09207 A24 2.09883 -0.00001 0.00000 -0.00005 -0.00005 2.09878 A25 1.97117 0.00002 0.00002 -0.00002 0.00001 1.97118 A26 2.17717 0.00001 -0.00003 0.00002 -0.00001 2.17716 A27 2.13485 -0.00003 0.00000 0.00000 0.00000 2.13485 A28 1.84707 0.00000 0.00011 -0.00010 0.00000 1.84708 D1 -2.69921 -0.00001 0.00648 0.00318 0.00966 -2.68955 D2 0.48704 -0.00001 0.00667 0.00303 0.00970 0.49673 D3 -0.59217 0.00002 0.00651 0.00307 0.00957 -0.58259 D4 2.59408 0.00002 0.00669 0.00292 0.00961 2.60369 D5 1.49394 0.00000 0.00668 0.00336 0.01003 1.50398 D6 -1.60300 0.00000 0.00686 0.00321 0.01007 -1.59293 D7 -3.09514 0.00000 0.00021 -0.00013 0.00008 -3.09506 D8 0.05397 0.00000 0.00030 -0.00023 0.00007 0.05404 D9 0.00160 0.00000 0.00002 0.00002 0.00003 0.00163 D10 -3.13247 0.00000 0.00011 -0.00009 0.00002 -3.13245 D11 3.09548 0.00000 -0.00023 0.00011 -0.00012 3.09536 D12 -0.05375 0.00001 -0.00033 0.00019 -0.00014 -0.05390 D13 -0.00112 0.00000 -0.00006 -0.00005 -0.00011 -0.00123 D14 3.13283 0.00000 -0.00016 0.00003 -0.00013 3.13271 D15 -0.00015 0.00000 0.00005 0.00001 0.00006 -0.00009 D16 -3.13887 0.00000 0.00002 0.00003 0.00005 -3.13882 D17 3.13389 0.00000 -0.00004 0.00011 0.00008 3.13396 D18 -0.00483 0.00000 -0.00007 0.00014 0.00006 -0.00477 D19 -0.00176 0.00000 -0.00008 0.00000 -0.00008 -0.00184 D20 -3.14099 0.00000 -0.00011 0.00011 0.00000 -3.14099 D21 3.13703 0.00000 -0.00005 -0.00002 -0.00007 3.13695 D22 -0.00220 0.00000 -0.00007 0.00008 0.00001 -0.00219 D23 0.00224 0.00000 0.00004 -0.00003 0.00001 0.00225 D24 -3.13672 0.00000 0.00007 -0.00001 0.00006 -3.13666 D25 3.14136 0.00000 0.00007 -0.00014 -0.00008 3.14129 D26 0.00240 0.00000 0.00010 -0.00012 -0.00002 0.00238 D27 3.14094 0.00000 0.00001 -0.00007 -0.00006 3.14088 D28 -0.00124 0.00000 0.00001 -0.00002 -0.00001 -0.00124 D29 0.00177 0.00000 -0.00002 0.00004 0.00002 0.00179 D30 -3.14041 0.00000 -0.00001 0.00009 0.00008 -3.14033 D31 -0.00080 0.00000 0.00003 0.00006 0.00008 -0.00072 D32 -3.13472 0.00000 0.00013 -0.00003 0.00010 -3.13462 D33 3.13814 0.00000 0.00000 0.00004 0.00003 3.13817 D34 0.00422 0.00000 0.00010 -0.00005 0.00005 0.00427 D35 3.14090 0.00000 -0.00001 0.00003 0.00002 3.14092 D36 -0.00012 0.00000 -0.00001 -0.00002 -0.00003 -0.00015 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.021157 0.001800 NO RMS Displacement 0.004132 0.001200 NO Predicted change in Energy=-9.776683D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000212 -0.007357 0.057894 2 6 0 -0.000679 0.015397 1.564887 3 6 0 1.214190 0.014241 2.257947 4 6 0 1.214884 -0.020964 3.647893 5 6 0 0.004008 -0.055029 4.351617 6 6 0 -1.210443 -0.051387 3.653440 7 6 0 -1.211571 -0.016629 2.261408 8 1 0 -2.148952 -0.007115 1.715801 9 1 0 -2.146295 -0.073143 4.199990 10 6 0 0.064819 -0.091112 5.839333 11 8 0 -1.161621 -0.121398 6.418032 12 1 0 -1.001497 -0.143781 7.379739 13 8 0 1.089710 -0.094446 6.489965 14 1 0 2.144007 -0.020027 4.207626 15 1 0 2.150024 0.047812 1.710206 16 9 0 -1.121605 0.543166 -0.454659 17 9 0 1.054687 0.665233 -0.452414 18 9 0 0.072595 -1.272338 -0.415592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507165 0.000000 3 C 2.512856 1.398657 0.000000 4 C 3.789948 2.412017 1.390392 0.000000 5 C 4.293989 2.787624 2.419255 1.400931 0.000000 6 C 3.794149 2.414548 2.798313 2.425524 1.400841 7 C 2.514751 1.397293 2.425960 2.794645 2.418280 8 H 2.714325 2.153685 3.406627 3.879248 3.403683 9 H 4.665702 3.399306 3.882271 3.406620 2.155719 10 C 5.782406 4.276274 3.762775 2.475880 1.489395 11 O 6.466390 4.991945 4.792617 3.651237 2.373429 12 H 7.391309 5.902498 5.582741 4.342131 3.191934 13 O 6.524271 5.045533 4.235242 2.845776 2.398506 14 H 4.670791 3.403675 2.160320 1.084699 2.145124 15 H 2.711986 2.155850 1.084865 2.152638 3.404852 16 F 1.350651 2.369299 3.618554 4.754824 4.972437 17 F 1.350819 2.367612 2.792005 4.160414 4.970052 18 F 1.352629 2.363457 3.179046 4.402575 4.920653 6 7 8 9 10 6 C 0.000000 7 C 1.392466 0.000000 8 H 2.153416 1.084648 0.000000 9 H 1.083979 2.152906 2.485068 0.000000 10 C 2.531008 3.799508 4.680956 2.752598 0.000000 11 O 2.765909 4.158244 4.806127 2.427266 1.356453 12 H 3.733296 5.124218 5.780616 3.380289 1.874208 13 O 3.652182 4.814835 5.769679 3.964362 1.213975 14 H 3.400065 3.879134 4.963754 4.290638 2.643964 15 H 3.883135 3.407095 4.299331 4.967093 4.627858 16 F 4.151850 2.774614 2.463564 4.805787 6.436167 17 F 4.743669 3.600791 3.926387 5.695292 6.413890 18 F 4.437784 3.223696 3.328498 5.259766 6.365488 11 12 13 14 15 11 O 0.000000 12 H 0.975204 0.000000 13 O 2.252641 2.273165 0.000000 14 H 3.977857 4.468984 2.515184 0.000000 15 H 5.758407 6.489407 4.898020 2.498348 0.000000 16 F 6.904862 7.865374 7.316027 5.719992 3.954184 17 F 7.261806 8.137876 6.983907 4.834477 2.501578 18 F 7.038918 7.949497 7.078747 5.218541 3.252310 16 17 18 16 F 0.000000 17 F 2.179714 0.000000 18 F 2.173406 2.172566 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.571254 0.012395 0.003722 2 6 0 -1.064781 -0.001196 -0.039871 3 6 0 -0.383022 -1.222421 -0.032537 4 6 0 1.007214 -1.235749 -0.016543 5 6 0 1.722498 -0.031215 -0.007917 6 6 0 1.035584 1.189609 -0.017659 7 6 0 -0.356727 1.203396 -0.033184 8 1 0 -0.893733 2.145673 -0.047313 9 1 0 1.591005 2.120476 -0.015601 10 6 0 3.209947 -0.105562 0.008384 11 8 0 3.800314 1.115663 0.014757 12 1 0 4.760721 0.946792 0.025920 13 8 0 3.851068 -1.136406 0.016017 14 1 0 1.558274 -2.170037 -0.013165 15 1 0 -0.939798 -2.153410 -0.046393 16 9 0 -3.081051 1.131825 -0.554167 17 9 0 -3.100608 -1.045780 -0.648016 18 9 0 -3.027705 -0.039278 1.275959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2893310 0.3718661 0.3391420 Standard basis: 6-31G(d) (6D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 384 primitive gaussians, 205 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 781.6951213721 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 205 RedAO= T EigKep= 4.19D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Initial guess from the checkpoint file: "/scratch/webmo-13362/379173/Gau-6666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001789 -0.000003 -0.000008 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=227451593. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -757.858071082 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0082 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 0.000009664 0.000178247 0.000081866 2 6 0.000048856 -0.000003461 -0.000049678 3 6 -0.000026219 0.000005324 -0.000005803 4 6 0.000002569 0.000003117 0.000011181 5 6 0.000025251 -0.000005028 -0.000000335 6 6 -0.000027579 0.000004058 -0.000026843 7 6 -0.000012696 -0.000003751 0.000025915 8 1 -0.000001729 -0.000007364 0.000004590 9 1 0.000005240 -0.000002671 0.000002622 10 6 0.000042670 0.000001775 -0.000049373 11 8 -0.000037259 0.000000917 0.000029983 12 1 0.000002676 0.000001769 0.000006495 13 8 -0.000005714 0.000005375 0.000014455 14 1 -0.000000604 0.000004515 -0.000000978 15 1 0.000005338 -0.000003596 0.000002659 16 9 -0.000012399 -0.000015996 -0.000007577 17 9 -0.000033574 -0.000056932 0.000018268 18 9 0.000015508 -0.000106297 -0.000057447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178247 RMS 0.000037119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118705 RMS 0.000018291 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -5.48D-08 DEPred=-9.78D-08 R= 5.61D-01 Trust test= 5.61D-01 RLast= 2.40D-02 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00977 0.01498 0.01752 0.02024 Eigenvalues --- 0.02109 0.02114 0.02132 0.02135 0.02151 Eigenvalues --- 0.02163 0.02224 0.06618 0.10537 0.13794 Eigenvalues --- 0.15787 0.15993 0.16010 0.16123 0.16327 Eigenvalues --- 0.21637 0.21987 0.22959 0.23577 0.24993 Eigenvalues --- 0.25000 0.25012 0.25162 0.26499 0.31769 Eigenvalues --- 0.34487 0.35154 0.35209 0.35380 0.35513 Eigenvalues --- 0.39734 0.42076 0.43363 0.45193 0.45442 Eigenvalues --- 0.46248 0.48964 0.52411 0.56106 0.61441 Eigenvalues --- 0.97471 1.14640 1.27486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.92955406D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.88834 -1.04148 -0.32673 0.47941 0.00045 Iteration 1 RMS(Cart)= 0.00333331 RMS(Int)= 0.00000994 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84813 -0.00004 -0.00016 0.00005 -0.00011 2.84802 R2 2.55236 0.00001 0.00019 -0.00002 0.00017 2.55253 R3 2.55268 -0.00006 0.00008 -0.00008 0.00000 2.55268 R4 2.55610 0.00012 -0.00007 0.00008 0.00001 2.55611 R5 2.64308 -0.00001 -0.00007 -0.00004 -0.00011 2.64297 R6 2.64050 0.00002 0.00011 0.00002 0.00014 2.64064 R7 2.62746 0.00001 0.00007 0.00002 0.00009 2.62755 R8 2.05010 0.00000 -0.00004 0.00000 -0.00003 2.05007 R9 2.64738 -0.00001 -0.00006 -0.00002 -0.00008 2.64729 R10 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R11 2.64721 0.00002 0.00006 0.00004 0.00009 2.64730 R12 2.81455 0.00000 0.00002 -0.00002 0.00000 2.81455 R13 2.63138 -0.00002 -0.00006 -0.00004 -0.00010 2.63128 R14 2.04842 0.00000 0.00000 -0.00001 -0.00001 2.04842 R15 2.04969 0.00000 0.00002 0.00001 0.00003 2.04972 R16 2.56332 0.00005 0.00002 0.00005 0.00008 2.56340 R17 2.29408 0.00000 0.00001 -0.00001 0.00000 2.29408 R18 1.84287 0.00001 0.00000 0.00001 0.00001 1.84288 A1 1.95282 0.00001 -0.00017 -0.00002 -0.00019 1.95263 A2 1.95054 0.00000 0.00016 0.00002 0.00019 1.95072 A3 1.94353 0.00002 0.00011 0.00000 0.00011 1.94364 A4 1.87764 0.00001 0.00004 0.00001 0.00005 1.87769 A5 1.86794 -0.00002 -0.00018 0.00000 -0.00018 1.86776 A6 1.86673 -0.00003 0.00002 -0.00001 0.00001 1.86674 A7 2.08856 0.00002 0.00043 0.00009 0.00052 2.08908 A8 2.09277 -0.00001 -0.00041 -0.00008 -0.00049 2.09227 A9 2.10099 -0.00001 -0.00002 -0.00001 -0.00003 2.10096 A10 2.08957 0.00001 -0.00001 0.00001 0.00001 2.08957 A11 2.09332 0.00000 0.00000 0.00001 0.00001 2.09332 A12 2.10028 -0.00001 0.00001 -0.00002 -0.00001 2.10026 A13 2.09711 0.00000 0.00001 -0.00001 0.00001 2.09712 A14 2.11328 0.00000 0.00000 -0.00001 -0.00001 2.11327 A15 2.07279 0.00000 -0.00001 0.00002 0.00001 2.07280 A16 2.09314 0.00000 0.00001 0.00000 0.00001 2.09315 A17 2.05676 0.00000 -0.00001 0.00001 0.00000 2.05676 A18 2.13329 0.00000 0.00000 -0.00001 -0.00001 2.13328 A19 2.09325 0.00000 -0.00002 0.00000 -0.00003 2.09322 A20 2.09108 0.00000 -0.00002 -0.00001 -0.00003 2.09105 A21 2.09885 0.00001 0.00004 0.00001 0.00006 2.09890 A22 2.09231 0.00000 0.00002 0.00001 0.00003 2.09234 A23 2.09207 0.00000 0.00003 0.00000 0.00003 2.09211 A24 2.09878 -0.00001 -0.00005 -0.00001 -0.00006 2.09871 A25 1.97118 0.00002 0.00003 0.00000 0.00003 1.97121 A26 2.17716 0.00001 0.00001 0.00002 0.00004 2.17720 A27 2.13485 -0.00003 -0.00005 -0.00003 -0.00007 2.13477 A28 1.84708 0.00000 0.00000 -0.00002 -0.00002 1.84705 D1 -2.68955 -0.00001 0.00655 0.00117 0.00772 -2.68182 D2 0.49673 -0.00001 0.00646 0.00134 0.00780 0.50453 D3 -0.58259 0.00002 0.00660 0.00118 0.00779 -0.57481 D4 2.60369 0.00002 0.00651 0.00136 0.00787 2.61155 D5 1.50398 -0.00001 0.00682 0.00119 0.00800 1.51198 D6 -1.59293 -0.00001 0.00672 0.00136 0.00808 -1.58485 D7 -3.09506 0.00000 -0.00006 0.00004 -0.00002 -3.09508 D8 0.05404 0.00000 -0.00010 0.00006 -0.00003 0.05401 D9 0.00163 0.00000 0.00002 -0.00014 -0.00011 0.00152 D10 -3.13245 0.00000 -0.00002 -0.00011 -0.00012 -3.13258 D11 3.09536 0.00000 0.00003 -0.00005 -0.00002 3.09534 D12 -0.05390 0.00000 0.00004 -0.00007 -0.00003 -0.05393 D13 -0.00123 0.00000 -0.00008 0.00012 0.00004 -0.00118 D14 3.13271 0.00000 -0.00006 0.00010 0.00003 3.13274 D15 -0.00009 0.00000 0.00006 0.00004 0.00009 0.00000 D16 -3.13882 0.00000 0.00006 0.00004 0.00010 -3.13872 D17 3.13396 0.00000 0.00009 0.00001 0.00010 3.13407 D18 -0.00477 0.00000 0.00009 0.00002 0.00011 -0.00466 D19 -0.00184 0.00000 -0.00008 0.00008 0.00000 -0.00184 D20 -3.14099 0.00000 0.00006 0.00000 0.00006 -3.14093 D21 3.13695 0.00000 -0.00008 0.00007 -0.00001 3.13694 D22 -0.00219 0.00000 0.00006 -0.00001 0.00005 -0.00214 D23 0.00225 0.00000 0.00003 -0.00010 -0.00007 0.00218 D24 -3.13666 0.00000 0.00006 -0.00009 -0.00004 -3.13669 D25 3.14129 0.00000 -0.00012 -0.00001 -0.00013 3.14115 D26 0.00238 0.00000 -0.00009 -0.00001 -0.00010 0.00228 D27 3.14088 0.00000 -0.00011 0.00012 0.00001 3.14089 D28 -0.00124 0.00000 -0.00002 0.00007 0.00005 -0.00119 D29 0.00179 0.00000 0.00003 0.00004 0.00007 0.00186 D30 -3.14033 0.00000 0.00012 0.00000 0.00011 -3.14022 D31 -0.00072 0.00000 0.00005 0.00000 0.00005 -0.00067 D32 -3.13462 0.00000 0.00004 0.00002 0.00006 -3.13456 D33 3.13817 0.00000 0.00002 -0.00001 0.00001 3.13819 D34 0.00427 0.00000 0.00001 0.00002 0.00002 0.00430 D35 3.14092 0.00000 0.00004 -0.00001 0.00003 3.14095 D36 -0.00015 0.00000 -0.00005 0.00003 -0.00002 -0.00017 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.016992 0.001800 NO RMS Displacement 0.003333 0.001200 NO Predicted change in Energy=-5.465385D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000093 -0.007375 0.057932 2 6 0 -0.000259 0.015422 1.564867 3 6 0 1.214462 0.015619 2.258073 4 6 0 1.215003 -0.019509 3.648066 5 6 0 0.004112 -0.054959 4.351608 6 6 0 -1.210300 -0.052782 3.653258 7 6 0 -1.211259 -0.018018 2.261280 8 1 0 -2.148617 -0.009580 1.715583 9 1 0 -2.146174 -0.075641 4.199717 10 6 0 0.064765 -0.090809 5.839334 11 8 0 -1.161732 -0.122524 6.417929 12 1 0 -1.001654 -0.144584 7.379657 13 8 0 1.089548 -0.092788 6.490146 14 1 0 2.144053 -0.017440 4.207915 15 1 0 2.150326 0.050164 1.710479 16 9 0 -1.118337 0.550649 -0.454145 17 9 0 1.058841 0.658068 -0.452901 18 9 0 0.063604 -1.272790 -0.415686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507107 0.000000 3 C 2.513133 1.398599 0.000000 4 C 3.790147 2.412011 1.390437 0.000000 5 C 4.293942 2.787633 2.419260 1.400887 0.000000 6 C 3.793874 2.414586 2.798336 2.425536 1.400891 7 C 2.514404 1.397365 2.425956 2.794624 2.418256 8 H 2.713810 2.153784 3.406645 3.879243 3.403665 9 H 4.665351 3.399365 3.882291 3.406608 2.155744 10 C 5.782366 4.276282 3.762787 2.475841 1.489393 11 O 6.466271 4.992020 4.792681 3.651250 2.373487 12 H 7.391209 5.902557 5.582782 4.342117 3.191971 13 O 6.524383 5.045568 4.235304 2.845791 2.398529 14 H 4.671084 3.403654 2.160352 1.084698 2.145088 15 H 2.712513 2.155789 1.084848 2.152656 3.404827 16 F 1.350739 2.369172 3.617227 4.753703 4.972114 17 F 1.350819 2.367715 2.790400 4.159498 4.970329 18 F 1.352636 2.363505 3.183309 4.405736 4.920746 6 7 8 9 10 6 C 0.000000 7 C 1.392412 0.000000 8 H 2.153344 1.084665 0.000000 9 H 1.083975 2.152888 2.485013 0.000000 10 C 2.531041 3.799475 4.680917 2.752604 0.000000 11 O 2.765978 4.158258 4.806117 2.427301 1.356493 12 H 3.733364 5.124230 5.780612 3.380339 1.874230 13 O 3.652236 4.814832 5.769669 3.964373 1.213976 14 H 3.400084 3.879111 4.963748 4.290630 2.643927 15 H 3.883142 3.407093 4.299362 4.967097 4.627838 16 F 4.152511 2.775887 2.466385 4.806987 6.435766 17 F 4.744981 3.602391 3.928851 5.697131 6.414142 18 F 4.434811 3.219608 3.321435 5.255305 6.365717 11 12 13 14 15 11 O 0.000000 12 H 0.975208 0.000000 13 O 2.252634 2.273112 0.000000 14 H 3.977866 4.468958 2.515200 0.000000 15 H 5.758441 6.489413 4.898051 2.498359 0.000000 16 F 6.905104 7.865457 7.315186 5.718454 3.952245 17 F 7.262821 8.138725 6.983596 4.832929 2.498219 18 F 7.037248 7.948269 7.080641 5.223204 3.259631 16 17 18 16 F 0.000000 17 F 2.179827 0.000000 18 F 2.173337 2.172578 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.571216 0.012297 0.003679 2 6 0 -1.064804 -0.001805 -0.039876 3 6 0 -0.382854 -1.222858 -0.032437 4 6 0 1.007430 -1.235944 -0.016455 5 6 0 1.722489 -0.031328 -0.007834 6 6 0 1.035359 1.189431 -0.017571 7 6 0 -0.356900 1.202959 -0.033168 8 1 0 -0.894029 2.145184 -0.047348 9 1 0 1.590656 2.120368 -0.015483 10 6 0 3.209949 -0.105423 0.008375 11 8 0 3.800170 1.115917 0.014762 12 1 0 4.760600 0.947151 0.025834 13 8 0 3.851286 -1.136137 0.015885 14 1 0 1.558640 -2.170142 -0.013092 15 1 0 -0.939448 -2.153938 -0.046193 16 9 0 -3.080710 1.127547 -0.563004 17 9 0 -3.100955 -1.050838 -0.639619 18 9 0 -3.027755 -0.029024 1.276270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2893073 0.3718635 0.3391379 Standard basis: 6-31G(d) (6D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 384 primitive gaussians, 205 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 781.6912506430 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 205 RedAO= T EigKep= 4.19D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Initial guess from the checkpoint file: "/scratch/webmo-13362/379173/Gau-6666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001437 0.000000 -0.000007 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=227451593. 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) = -757.858071087 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0082 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 0.000024021 0.000183376 0.000011691 2 6 0.000016030 -0.000007858 -0.000017314 3 6 -0.000011099 0.000002920 -0.000004135 4 6 -0.000001463 0.000002660 0.000005938 5 6 0.000011645 -0.000002990 0.000004244 6 6 -0.000011799 0.000001844 -0.000014230 7 6 -0.000004703 -0.000001818 0.000016199 8 1 -0.000001340 -0.000003869 0.000000515 9 1 0.000002085 -0.000001846 0.000001763 10 6 0.000023324 0.000003784 -0.000017146 11 8 -0.000018428 0.000000136 0.000010679 12 1 0.000002879 0.000001873 0.000001371 13 8 -0.000003619 0.000003460 0.000002222 14 1 0.000000785 0.000003193 -0.000001775 15 1 0.000001970 -0.000000216 0.000000515 16 9 0.000027274 -0.000027149 0.000013351 17 9 -0.000061664 -0.000048907 0.000027724 18 9 0.000004103 -0.000108594 -0.000041614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183376 RMS 0.000033196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114720 RMS 0.000016625 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.24D-09 DEPred=-5.47D-08 R= 9.58D-02 Trust test= 9.58D-02 RLast= 1.93D-02 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00977 0.01491 0.01752 0.01981 Eigenvalues --- 0.02109 0.02113 0.02132 0.02135 0.02151 Eigenvalues --- 0.02161 0.02224 0.06620 0.10558 0.13597 Eigenvalues --- 0.15761 0.15993 0.15998 0.16146 0.16341 Eigenvalues --- 0.21354 0.21987 0.22863 0.23618 0.24957 Eigenvalues --- 0.24998 0.25007 0.25229 0.26756 0.28998 Eigenvalues --- 0.34503 0.35142 0.35182 0.35379 0.35479 Eigenvalues --- 0.39701 0.42010 0.43397 0.45142 0.45434 Eigenvalues --- 0.45558 0.49196 0.52407 0.53225 0.61283 Eigenvalues --- 0.97455 1.15450 1.23322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.13313973D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.89124 -1.21781 0.16572 0.69183 -0.53098 Iteration 1 RMS(Cart)= 0.00170909 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84802 -0.00001 -0.00005 -0.00001 -0.00006 2.84796 R2 2.55253 -0.00004 0.00006 -0.00004 0.00002 2.55254 R3 2.55268 -0.00008 -0.00003 -0.00008 -0.00011 2.55257 R4 2.55611 0.00011 0.00009 0.00005 0.00014 2.55625 R5 2.64297 -0.00001 -0.00006 -0.00001 -0.00007 2.64290 R6 2.64064 0.00001 0.00007 0.00001 0.00009 2.64072 R7 2.62755 0.00000 0.00004 0.00001 0.00005 2.62760 R8 2.05007 0.00000 -0.00001 0.00000 -0.00001 2.05005 R9 2.64729 0.00000 -0.00004 -0.00001 -0.00005 2.64724 R10 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R11 2.64730 0.00001 0.00006 0.00001 0.00006 2.64736 R12 2.81455 0.00000 -0.00002 0.00000 -0.00002 2.81452 R13 2.63128 -0.00001 -0.00006 -0.00001 -0.00007 2.63121 R14 2.04842 0.00000 -0.00001 0.00000 0.00000 2.04841 R15 2.04972 0.00000 0.00001 0.00001 0.00002 2.04974 R16 2.56340 0.00002 0.00007 0.00000 0.00007 2.56347 R17 2.29408 0.00000 0.00000 0.00000 0.00000 2.29408 R18 1.84288 0.00000 0.00001 0.00000 0.00000 1.84288 A1 1.95263 0.00000 -0.00008 -0.00002 -0.00010 1.95253 A2 1.95072 0.00001 0.00008 0.00008 0.00016 1.95088 A3 1.94364 0.00000 0.00007 -0.00007 0.00000 1.94364 A4 1.87769 0.00000 0.00002 0.00004 0.00006 1.87775 A5 1.86776 -0.00001 -0.00009 -0.00006 -0.00015 1.86761 A6 1.86674 -0.00001 -0.00001 0.00003 0.00003 1.86677 A7 2.08908 0.00001 0.00023 0.00004 0.00028 2.08935 A8 2.09227 0.00000 -0.00021 -0.00003 -0.00025 2.09202 A9 2.10096 0.00000 -0.00002 -0.00001 -0.00003 2.10094 A10 2.08957 0.00000 0.00001 0.00000 0.00001 2.08958 A11 2.09332 0.00000 0.00002 -0.00001 0.00001 2.09333 A12 2.10026 0.00000 -0.00003 0.00001 -0.00002 2.10024 A13 2.09712 0.00000 0.00000 0.00001 0.00000 2.09712 A14 2.11327 0.00000 -0.00001 -0.00001 -0.00002 2.11325 A15 2.07280 0.00000 0.00001 0.00001 0.00002 2.07281 A16 2.09315 0.00000 0.00001 -0.00001 0.00000 2.09315 A17 2.05676 0.00000 0.00001 0.00000 0.00001 2.05677 A18 2.13328 0.00000 -0.00001 0.00000 -0.00001 2.13327 A19 2.09322 0.00000 -0.00002 0.00000 -0.00002 2.09321 A20 2.09105 0.00000 -0.00002 0.00000 -0.00002 2.09103 A21 2.09890 0.00000 0.00004 0.00000 0.00004 2.09894 A22 2.09234 0.00000 0.00002 0.00001 0.00003 2.09237 A23 2.09211 0.00000 0.00001 -0.00001 0.00000 2.09211 A24 2.09871 0.00000 -0.00003 0.00001 -0.00003 2.09868 A25 1.97121 0.00000 0.00001 -0.00001 0.00000 1.97122 A26 2.17720 0.00000 0.00003 0.00000 0.00003 2.17723 A27 2.13477 -0.00001 -0.00005 0.00001 -0.00004 2.13474 A28 1.84705 0.00000 -0.00004 0.00000 -0.00004 1.84701 D1 -2.68182 -0.00001 0.00325 0.00067 0.00391 -2.67791 D2 0.50453 -0.00001 0.00332 0.00057 0.00389 0.50842 D3 -0.57481 0.00001 0.00328 0.00076 0.00403 -0.57077 D4 2.61155 0.00001 0.00334 0.00066 0.00401 2.61556 D5 1.51198 0.00000 0.00337 0.00081 0.00417 1.51615 D6 -1.58485 0.00000 0.00344 0.00071 0.00415 -1.58070 D7 -3.09508 0.00000 -0.00004 -0.00001 -0.00004 -3.09513 D8 0.05401 0.00000 -0.00005 -0.00002 -0.00007 0.05394 D9 0.00152 0.00000 -0.00011 0.00009 -0.00002 0.00149 D10 -3.13258 0.00000 -0.00012 0.00008 -0.00004 -3.13262 D11 3.09534 0.00000 0.00001 0.00000 0.00002 3.09535 D12 -0.05393 0.00000 0.00002 0.00001 0.00002 -0.05391 D13 -0.00118 0.00000 0.00008 -0.00009 -0.00002 -0.00120 D14 3.13274 0.00000 0.00008 -0.00009 -0.00001 3.13273 D15 0.00000 0.00000 0.00005 0.00000 0.00005 0.00005 D16 -3.13872 0.00000 0.00006 -0.00003 0.00004 -3.13868 D17 3.13407 0.00000 0.00006 0.00001 0.00007 3.13414 D18 -0.00466 0.00000 0.00008 -0.00002 0.00006 -0.00460 D19 -0.00184 0.00000 0.00004 -0.00008 -0.00004 -0.00188 D20 -3.14093 0.00000 0.00005 -0.00002 0.00003 -3.14090 D21 3.13694 0.00000 0.00003 -0.00006 -0.00002 3.13692 D22 -0.00214 0.00000 0.00004 0.00001 0.00005 -0.00210 D23 0.00218 0.00000 -0.00008 0.00008 0.00000 0.00218 D24 -3.13669 0.00000 -0.00007 0.00007 0.00000 -3.13669 D25 3.14115 0.00000 -0.00008 0.00001 -0.00008 3.14108 D26 0.00228 0.00000 -0.00007 0.00000 -0.00007 0.00221 D27 3.14089 0.00000 0.00004 -0.00001 0.00004 3.14092 D28 -0.00119 0.00000 0.00006 -0.00001 0.00004 -0.00115 D29 0.00186 0.00000 0.00005 0.00006 0.00011 0.00197 D30 -3.14022 0.00000 0.00006 0.00005 0.00012 -3.14010 D31 -0.00067 0.00000 0.00002 0.00001 0.00003 -0.00064 D32 -3.13456 0.00000 0.00002 0.00001 0.00002 -3.13454 D33 3.13819 0.00000 0.00001 0.00002 0.00003 3.13821 D34 0.00430 0.00000 0.00000 0.00002 0.00002 0.00432 D35 3.14095 0.00000 0.00002 0.00000 0.00001 3.14096 D36 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.008786 0.001800 NO RMS Displacement 0.001709 0.001200 NO Predicted change in Energy=-1.705560D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000046 -0.007349 0.057950 2 6 0 -0.000026 0.015430 1.564854 3 6 0 1.214608 0.016334 2.258140 4 6 0 1.215072 -0.018753 3.648161 5 6 0 0.004179 -0.054928 4.351609 6 6 0 -1.210218 -0.053475 3.653164 7 6 0 -1.211084 -0.018704 2.261223 8 1 0 -2.148428 -0.010802 1.715471 9 1 0 -2.146099 -0.076896 4.199583 10 6 0 0.064738 -0.090653 5.839330 11 8 0 -1.161814 -0.123156 6.417851 12 1 0 -1.001754 -0.145042 7.379586 13 8 0 1.089448 -0.091902 6.490253 14 1 0 2.144091 -0.016107 4.208058 15 1 0 2.150496 0.051373 1.710632 16 9 0 -1.116639 0.554431 -0.453847 17 9 0 1.060903 0.654370 -0.453192 18 9 0 0.058955 -1.273051 -0.415712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507076 0.000000 3 C 2.513276 1.398564 0.000000 4 C 3.790255 2.412012 1.390464 0.000000 5 C 4.293924 2.787647 2.419263 1.400860 0.000000 6 C 3.793735 2.414612 2.798347 2.425543 1.400924 7 C 2.514235 1.397411 2.425947 2.794607 2.418241 8 H 2.713545 2.153835 3.406646 3.879237 3.403657 9 H 4.665180 3.399406 3.882300 3.406599 2.155758 10 C 5.782341 4.276283 3.762787 2.475814 1.489381 11 O 6.466194 4.992047 4.792706 3.651255 2.373510 12 H 7.391138 5.902570 5.582788 4.342096 3.191969 13 O 6.524451 5.045595 4.235347 2.845807 2.398536 14 H 4.671231 3.403639 2.160364 1.084697 2.145073 15 H 2.712792 2.155757 1.084841 2.152663 3.404811 16 F 1.350748 2.369072 3.616509 4.753093 4.971917 17 F 1.350761 2.367767 2.789630 4.159082 4.970501 18 F 1.352711 2.363536 3.185519 4.407373 4.920790 6 7 8 9 10 6 C 0.000000 7 C 1.392375 0.000000 8 H 2.153302 1.084675 0.000000 9 H 1.083973 2.152877 2.484992 0.000000 10 C 2.531050 3.799440 4.680885 2.752591 0.000000 11 O 2.765988 4.158232 4.806079 2.427275 1.356530 12 H 3.733372 5.124200 5.780578 3.380323 1.874234 13 O 3.652261 4.814821 5.769658 3.964361 1.213974 14 H 3.400102 3.879094 4.963742 4.290630 2.643921 15 H 3.883146 3.407093 4.299376 4.967098 4.627818 16 F 4.152812 2.776510 2.467796 4.807575 6.435515 17 F 4.745650 3.603193 3.930058 5.698064 6.414299 18 F 4.433274 3.217509 3.317793 5.252999 6.365818 11 12 13 14 15 11 O 0.000000 12 H 0.975210 0.000000 13 O 2.252643 2.273074 0.000000 14 H 3.977896 4.468956 2.515240 0.000000 15 H 5.758452 6.489399 4.898074 2.498345 0.000000 16 F 6.905172 7.865440 7.314717 5.717625 3.951229 17 F 7.263349 8.139166 6.983492 4.832192 2.496588 18 F 7.036342 7.947590 7.081623 5.225605 3.263431 16 17 18 16 F 0.000000 17 F 2.179835 0.000000 18 F 2.173285 2.172616 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.571200 0.012223 0.003611 2 6 0 -1.064820 -0.002143 -0.039881 3 6 0 -0.382765 -1.223097 -0.032384 4 6 0 1.007547 -1.236058 -0.016406 5 6 0 1.722488 -0.031403 -0.007787 6 6 0 1.035240 1.189327 -0.017567 7 6 0 -0.356983 1.202713 -0.033207 8 1 0 -0.894185 2.144908 -0.047444 9 1 0 1.590479 2.120295 -0.015479 10 6 0 3.209944 -0.105356 0.008373 11 8 0 3.800069 1.116072 0.014807 12 1 0 4.760509 0.947354 0.025830 13 8 0 3.851411 -1.135986 0.015801 14 1 0 1.558822 -2.170217 -0.013033 15 1 0 -0.939254 -2.154232 -0.046071 16 9 0 -3.080500 1.125309 -0.567506 17 9 0 -3.101173 -1.053374 -0.635284 18 9 0 -3.027763 -0.023718 1.276437 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2893003 0.3718628 0.3391370 Standard basis: 6-31G(d) (6D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 384 primitive gaussians, 205 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 781.6903140477 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 205 RedAO= T EigKep= 4.19D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Initial guess from the checkpoint file: "/scratch/webmo-13362/379173/Gau-6666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000741 0.000000 -0.000003 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=227451593. 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) = -757.858071084 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0082 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 0.000011989 0.000115938 -0.000016732 2 6 -0.000001083 -0.000002098 0.000005495 3 6 0.000000405 0.000000237 -0.000001929 4 6 -0.000001519 0.000000459 0.000000206 5 6 0.000000817 0.000002321 0.000000473 6 6 0.000001514 -0.000001553 -0.000001137 7 6 -0.000000450 -0.000002207 -0.000000139 8 1 -0.000000223 -0.000002351 -0.000000077 9 1 0.000000159 -0.000001037 0.000000297 10 6 0.000000854 0.000002206 0.000002927 11 8 0.000003498 0.000000672 -0.000000549 12 1 0.000000772 0.000001849 0.000000381 13 8 -0.000000529 0.000002955 -0.000001763 14 1 0.000000758 0.000002805 -0.000001159 15 1 -0.000000280 0.000001666 -0.000000856 16 9 0.000027548 -0.000015540 0.000013446 17 9 -0.000049820 -0.000031808 0.000022936 18 9 0.000005590 -0.000074513 -0.000021819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115938 RMS 0.000021623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075975 RMS 0.000011530 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= 3.21D-09 DEPred=-1.71D-08 R=-1.88D-01 Trust test=-1.88D-01 RLast= 9.89D-03 DXMaxT set to 5.30D-02 ITU= -1 -1 0 0 0 1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00975 0.01497 0.01757 0.01963 Eigenvalues --- 0.02109 0.02113 0.02132 0.02135 0.02152 Eigenvalues --- 0.02161 0.02224 0.06620 0.10498 0.13025 Eigenvalues --- 0.15708 0.15960 0.15993 0.16161 0.16360 Eigenvalues --- 0.21326 0.21991 0.22849 0.23639 0.24834 Eigenvalues --- 0.24997 0.25007 0.25167 0.26666 0.28941 Eigenvalues --- 0.34494 0.35131 0.35187 0.35379 0.35468 Eigenvalues --- 0.39650 0.41729 0.43267 0.43568 0.45252 Eigenvalues --- 0.45455 0.49329 0.49972 0.52431 0.60442 Eigenvalues --- 0.77886 0.97479 1.15700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.31176719D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.98305 -0.86380 -0.67010 0.76356 -0.21271 Iteration 1 RMS(Cart)= 0.00066307 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84796 0.00000 0.00002 -0.00002 0.00000 2.84796 R2 2.55254 -0.00003 -0.00007 0.00000 -0.00007 2.55247 R3 2.55257 -0.00006 -0.00015 -0.00002 -0.00017 2.55240 R4 2.55625 0.00008 0.00017 0.00004 0.00021 2.55646 R5 2.64290 0.00000 -0.00004 0.00001 -0.00003 2.64287 R6 2.64072 0.00000 0.00004 -0.00001 0.00003 2.64075 R7 2.62760 0.00000 0.00002 0.00000 0.00002 2.62762 R8 2.05005 0.00000 0.00000 -0.00001 0.00000 2.05005 R9 2.64724 0.00000 -0.00002 0.00000 -0.00002 2.64722 R10 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R11 2.64736 0.00000 0.00004 -0.00001 0.00003 2.64739 R12 2.81452 0.00000 -0.00003 0.00002 -0.00001 2.81451 R13 2.63121 0.00000 -0.00005 0.00002 -0.00003 2.63118 R14 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R15 2.04974 0.00000 0.00001 -0.00001 0.00001 2.04975 R16 2.56347 0.00000 0.00006 -0.00003 0.00003 2.56350 R17 2.29408 0.00000 -0.00001 0.00000 -0.00001 2.29407 R18 1.84288 0.00000 0.00000 0.00000 0.00000 1.84288 A1 1.95253 0.00000 -0.00002 0.00001 -0.00001 1.95252 A2 1.95088 0.00000 0.00009 -0.00002 0.00007 1.95095 A3 1.94364 -0.00001 -0.00006 -0.00001 -0.00007 1.94356 A4 1.87775 0.00000 0.00006 -0.00002 0.00004 1.87779 A5 1.86761 0.00000 -0.00006 0.00004 -0.00002 1.86759 A6 1.86677 0.00000 0.00000 0.00000 0.00000 1.86677 A7 2.08935 0.00000 0.00009 0.00000 0.00009 2.08944 A8 2.09202 0.00000 -0.00008 -0.00002 -0.00009 2.09193 A9 2.10094 0.00000 -0.00002 0.00002 0.00000 2.10094 A10 2.08958 0.00000 0.00001 -0.00002 0.00000 2.08958 A11 2.09333 0.00000 0.00001 0.00000 0.00001 2.09334 A12 2.10024 0.00000 -0.00002 0.00002 -0.00001 2.10024 A13 2.09712 0.00000 0.00000 0.00001 0.00000 2.09712 A14 2.11325 0.00000 -0.00002 0.00001 -0.00002 2.11323 A15 2.07281 0.00000 0.00002 -0.00001 0.00001 2.07283 A16 2.09315 0.00000 -0.00001 0.00000 -0.00001 2.09314 A17 2.05677 0.00000 0.00002 -0.00001 0.00001 2.05677 A18 2.13327 0.00000 -0.00001 0.00001 0.00000 2.13326 A19 2.09321 0.00000 -0.00001 0.00001 0.00000 2.09321 A20 2.09103 0.00000 -0.00001 0.00000 -0.00001 2.09102 A21 2.09894 0.00000 0.00002 -0.00001 0.00001 2.09896 A22 2.09237 0.00000 0.00002 -0.00001 0.00000 2.09237 A23 2.09211 0.00000 -0.00001 0.00001 0.00000 2.09210 A24 2.09868 0.00000 0.00000 0.00000 0.00000 2.09868 A25 1.97122 0.00000 0.00000 0.00000 0.00000 1.97121 A26 2.17723 0.00000 0.00003 -0.00001 0.00001 2.17724 A27 2.13474 0.00000 -0.00002 0.00001 -0.00001 2.13473 A28 1.84701 0.00000 -0.00003 0.00002 -0.00001 1.84700 D1 -2.67791 0.00000 0.00120 0.00029 0.00149 -2.67642 D2 0.50842 0.00000 0.00125 0.00025 0.00150 0.50993 D3 -0.57077 0.00000 0.00132 0.00026 0.00158 -0.56919 D4 2.61556 0.00000 0.00137 0.00022 0.00159 2.61715 D5 1.51615 0.00000 0.00134 0.00024 0.00158 1.51773 D6 -1.58070 0.00000 0.00139 0.00020 0.00159 -1.57911 D7 -3.09513 0.00000 0.00000 0.00000 0.00000 -3.09512 D8 0.05394 0.00000 0.00001 -0.00001 0.00000 0.05394 D9 0.00149 0.00000 -0.00005 0.00004 -0.00001 0.00148 D10 -3.13262 0.00000 -0.00004 0.00003 -0.00002 -3.13264 D11 3.09535 0.00000 -0.00001 0.00000 -0.00002 3.09534 D12 -0.05391 0.00000 -0.00002 0.00001 -0.00001 -0.05392 D13 -0.00120 0.00000 0.00003 -0.00004 -0.00001 -0.00120 D14 3.13273 0.00000 0.00002 -0.00002 0.00000 3.13272 D15 0.00005 0.00000 0.00003 -0.00002 0.00001 0.00006 D16 -3.13868 0.00000 0.00002 0.00000 0.00002 -3.13867 D17 3.13414 0.00000 0.00003 -0.00001 0.00002 3.13416 D18 -0.00460 0.00000 0.00001 0.00001 0.00002 -0.00458 D19 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D20 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14089 D21 3.13692 0.00000 0.00002 -0.00002 0.00000 3.13692 D22 -0.00210 0.00000 0.00002 -0.00001 0.00000 -0.00210 D23 0.00218 0.00000 -0.00002 0.00000 -0.00002 0.00216 D24 -3.13669 0.00000 -0.00003 0.00002 -0.00001 -3.13670 D25 3.14108 0.00000 -0.00002 0.00000 -0.00002 3.14105 D26 0.00221 0.00000 -0.00003 0.00002 -0.00001 0.00220 D27 3.14092 0.00000 0.00010 -0.00003 0.00007 3.14099 D28 -0.00115 0.00000 0.00006 0.00000 0.00006 -0.00109 D29 0.00197 0.00000 0.00010 -0.00003 0.00007 0.00204 D30 -3.14010 0.00000 0.00006 0.00000 0.00006 -3.14004 D31 -0.00064 0.00000 0.00000 0.00002 0.00002 -0.00062 D32 -3.13454 0.00000 0.00001 0.00000 0.00002 -3.13452 D33 3.13821 0.00000 0.00001 0.00000 0.00001 3.13823 D34 0.00432 0.00000 0.00003 -0.00002 0.00001 0.00433 D35 3.14096 0.00000 -0.00001 0.00001 0.00001 3.14097 D36 -0.00016 0.00000 0.00003 -0.00002 0.00001 -0.00015 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003349 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-8.051408D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000024 -0.007316 0.057951 2 6 0 0.000054 0.015470 1.564853 3 6 0 1.214657 0.016635 2.258159 4 6 0 1.215095 -0.018450 3.648193 5 6 0 0.004206 -0.054894 4.351611 6 6 0 -1.210187 -0.053717 3.653127 7 6 0 -1.211025 -0.018931 2.261203 8 1 0 -2.148360 -0.011228 1.715424 9 1 0 -2.146070 -0.077355 4.199533 10 6 0 0.064733 -0.090597 5.839328 11 8 0 -1.161841 -0.123458 6.417818 12 1 0 -1.001794 -0.145289 7.379557 13 8 0 1.089412 -0.091548 6.490294 14 1 0 2.144110 -0.015589 4.208096 15 1 0 2.150554 0.051864 1.710683 16 9 0 -1.115939 0.555880 -0.453766 17 9 0 1.061662 0.652883 -0.453294 18 9 0 0.057183 -1.273238 -0.415655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507074 0.000000 3 C 2.513329 1.398548 0.000000 4 C 3.790298 2.412008 1.390477 0.000000 5 C 4.293925 2.787649 2.419266 1.400848 0.000000 6 C 3.793686 2.414613 2.798348 2.425543 1.400940 7 C 2.514178 1.397426 2.425945 2.794602 2.418240 8 H 2.713446 2.153849 3.406644 3.879236 3.403663 9 H 4.665118 3.399412 3.882300 3.406592 2.155764 10 C 5.782339 4.276280 3.762791 2.475804 1.489376 11 O 6.466168 4.992051 4.792716 3.651256 2.373516 12 H 7.391116 5.902570 5.582795 4.342092 3.191970 13 O 6.524484 5.045604 4.235369 2.845817 2.398537 14 H 4.671282 3.403627 2.160364 1.084698 2.145071 15 H 2.712896 2.155746 1.084839 2.152667 3.404807 16 F 1.350710 2.369030 3.616214 4.752856 4.971862 17 F 1.350670 2.367747 2.789301 4.158898 4.970541 18 F 1.352822 2.363566 3.186346 4.407960 4.920771 6 7 8 9 10 6 C 0.000000 7 C 1.392359 0.000000 8 H 2.153291 1.084680 0.000000 9 H 1.083972 2.152869 2.484989 0.000000 10 C 2.531059 3.799431 4.680882 2.752590 0.000000 11 O 2.765993 4.158220 4.806071 2.427266 1.356545 12 H 3.733376 5.124188 5.780570 3.380316 1.874241 13 O 3.652274 4.814820 5.769662 3.964358 1.213971 14 H 3.400111 3.879090 4.963741 4.290633 2.643928 15 H 3.883145 3.407095 4.299380 4.967097 4.627813 16 F 4.152957 2.776779 2.468378 4.807842 6.435444 17 F 4.745869 3.603461 3.930474 5.698385 6.414337 18 F 4.432656 3.216706 3.316411 5.252086 6.365807 11 12 13 14 15 11 O 0.000000 12 H 0.975210 0.000000 13 O 2.252645 2.273065 0.000000 14 H 3.977917 4.468972 2.515271 0.000000 15 H 5.758457 6.489400 4.898089 2.498332 0.000000 16 F 6.905235 7.865470 7.314554 5.717294 3.950804 17 F 7.263529 8.139318 6.983435 4.831884 2.495938 18 F 7.035933 7.947266 7.081950 5.226472 3.264875 16 17 18 16 F 0.000000 17 F 2.179761 0.000000 18 F 2.173325 2.172633 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.571203 0.012200 0.003549 2 6 0 -1.064825 -0.002262 -0.039930 3 6 0 -0.382741 -1.223180 -0.032400 4 6 0 1.007584 -1.236097 -0.016409 5 6 0 1.722486 -0.031432 -0.007794 6 6 0 1.035190 1.189289 -0.017590 7 6 0 -0.357017 1.202628 -0.033264 8 1 0 -0.894253 2.144809 -0.047528 9 1 0 1.590409 2.120269 -0.015499 10 6 0 3.209940 -0.105333 0.008375 11 8 0 3.800025 1.116130 0.014888 12 1 0 4.760470 0.947437 0.025904 13 8 0 3.851456 -1.135928 0.015753 14 1 0 1.558872 -2.170248 -0.013026 15 1 0 -0.939191 -2.154336 -0.046066 16 9 0 -3.080454 1.124403 -0.569239 17 9 0 -3.101247 -1.054310 -0.633569 18 9 0 -3.027703 -0.021695 1.276571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2893009 0.3718631 0.3391386 Standard basis: 6-31G(d) (6D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 384 primitive gaussians, 205 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 781.6911136161 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 205 RedAO= T EigKep= 4.19D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Initial guess from the checkpoint file: "/scratch/webmo-13362/379173/Gau-6666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000283 -0.000001 -0.000002 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=227451593. 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) = -757.858071087 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0082 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 0.000004881 0.000022076 -0.000006192 2 6 -0.000008936 -0.000000956 0.000005371 3 6 0.000005228 -0.000000391 0.000002238 4 6 0.000000844 0.000001498 -0.000003727 5 6 -0.000004944 0.000001996 -0.000003403 6 6 0.000005593 -0.000001355 0.000007286 7 6 0.000001985 -0.000002148 -0.000006245 8 1 -0.000000480 -0.000002183 0.000000577 9 1 -0.000000583 -0.000000873 0.000000121 10 6 -0.000011786 0.000001081 0.000009232 11 8 0.000011635 0.000001465 -0.000005088 12 1 0.000000493 0.000001780 -0.000000108 13 8 0.000003928 0.000003023 -0.000001547 14 1 0.000000113 0.000002539 -0.000000159 15 1 -0.000001873 0.000001689 -0.000001078 16 9 0.000005371 -0.000008675 0.000003673 17 9 -0.000009245 -0.000004303 0.000001996 18 9 -0.000002223 -0.000016262 -0.000002946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022076 RMS 0.000005814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014528 RMS 0.000002847 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -3.09D-09 DEPred=-8.05D-09 R= 3.84D-01 Trust test= 3.84D-01 RLast= 3.83D-03 DXMaxT set to 5.30D-02 ITU= 0 -1 -1 0 0 0 1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00975 0.01492 0.01758 0.01998 Eigenvalues --- 0.02109 0.02113 0.02133 0.02135 0.02153 Eigenvalues --- 0.02163 0.02224 0.06614 0.09942 0.13002 Eigenvalues --- 0.15771 0.15988 0.15994 0.16167 0.16334 Eigenvalues --- 0.21709 0.21990 0.22935 0.23647 0.24394 Eigenvalues --- 0.24997 0.25033 0.25075 0.26843 0.30509 Eigenvalues --- 0.34488 0.35134 0.35224 0.35380 0.35470 Eigenvalues --- 0.36228 0.39784 0.42097 0.43340 0.45219 Eigenvalues --- 0.45482 0.46699 0.49548 0.52426 0.56612 Eigenvalues --- 0.61651 0.97482 1.15803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.01531122D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11634 0.00231 -0.30087 0.20785 -0.02564 Iteration 1 RMS(Cart)= 0.00021018 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84796 0.00000 0.00001 0.00000 0.00001 2.84797 R2 2.55247 -0.00001 -0.00003 0.00000 -0.00003 2.55244 R3 2.55240 -0.00001 -0.00003 0.00000 -0.00003 2.55237 R4 2.55646 0.00001 0.00003 0.00001 0.00004 2.55651 R5 2.64287 0.00000 0.00001 0.00001 0.00001 2.64288 R6 2.64075 0.00000 -0.00001 -0.00001 -0.00001 2.64074 R7 2.62762 0.00000 0.00000 0.00000 -0.00001 2.62761 R8 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R9 2.64722 0.00000 0.00000 0.00000 0.00001 2.64723 R10 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R11 2.64739 0.00000 0.00000 -0.00001 -0.00001 2.64738 R12 2.81451 0.00000 0.00000 0.00001 0.00001 2.81452 R13 2.63118 0.00000 0.00000 0.00001 0.00001 2.63119 R14 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R15 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R16 2.56350 -0.00001 0.00000 -0.00002 -0.00002 2.56348 R17 2.29407 0.00000 0.00000 0.00000 0.00000 2.29407 R18 1.84288 0.00000 0.00000 0.00000 0.00000 1.84288 A1 1.95252 0.00000 0.00001 0.00000 0.00001 1.95253 A2 1.95095 0.00000 0.00000 0.00001 0.00001 1.95096 A3 1.94356 0.00000 -0.00003 -0.00001 -0.00003 1.94353 A4 1.87779 0.00000 0.00000 0.00001 0.00002 1.87781 A5 1.86759 0.00000 0.00001 -0.00002 -0.00001 1.86758 A6 1.86677 0.00000 0.00001 0.00000 0.00000 1.86677 A7 2.08944 0.00000 -0.00004 0.00000 -0.00004 2.08941 A8 2.09193 0.00000 0.00003 0.00000 0.00003 2.09196 A9 2.10094 0.00000 0.00000 0.00000 0.00001 2.10094 A10 2.08958 0.00000 0.00000 0.00000 0.00000 2.08958 A11 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A12 2.10024 0.00000 0.00000 0.00001 0.00001 2.10024 A13 2.09712 0.00000 0.00000 0.00000 0.00000 2.09713 A14 2.11323 0.00000 0.00000 0.00001 0.00000 2.11323 A15 2.07283 0.00000 0.00000 -0.00001 0.00000 2.07282 A16 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A17 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A18 2.13326 0.00000 0.00000 0.00000 0.00000 2.13327 A19 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A20 2.09102 0.00000 0.00000 0.00001 0.00001 2.09103 A21 2.09896 0.00000 0.00000 0.00000 -0.00001 2.09895 A22 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A23 2.09210 0.00000 -0.00001 0.00001 0.00000 2.09210 A24 2.09868 0.00000 0.00001 0.00000 0.00000 2.09869 A25 1.97121 0.00000 -0.00001 0.00000 0.00000 1.97121 A26 2.17724 0.00000 0.00000 -0.00001 -0.00001 2.17724 A27 2.13473 0.00000 0.00001 0.00000 0.00001 2.13474 A28 1.84700 0.00000 0.00000 0.00001 0.00001 1.84701 D1 -2.67642 0.00000 -0.00052 0.00000 -0.00053 -2.67694 D2 0.50993 0.00000 -0.00054 0.00003 -0.00050 0.50942 D3 -0.56919 0.00000 -0.00051 0.00002 -0.00049 -0.56968 D4 2.61715 0.00000 -0.00053 0.00006 -0.00047 2.61668 D5 1.51773 0.00000 -0.00052 0.00002 -0.00050 1.51723 D6 -1.57911 0.00000 -0.00054 0.00006 -0.00048 -1.57959 D7 -3.09512 0.00000 0.00000 0.00002 0.00002 -3.09511 D8 0.05394 0.00000 0.00000 0.00002 0.00002 0.05396 D9 0.00148 0.00000 0.00002 -0.00002 0.00000 0.00148 D10 -3.13264 0.00000 0.00002 -0.00001 0.00000 -3.13264 D11 3.09534 0.00000 0.00000 -0.00001 -0.00001 3.09533 D12 -0.05392 0.00000 0.00000 -0.00002 -0.00002 -0.05394 D13 -0.00120 0.00000 -0.00001 0.00002 0.00001 -0.00120 D14 3.13272 0.00000 -0.00001 0.00001 0.00000 3.13273 D15 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00006 D16 -3.13867 0.00000 -0.00001 0.00001 -0.00001 -3.13867 D17 3.13416 0.00000 -0.00001 0.00000 -0.00001 3.13415 D18 -0.00458 0.00000 -0.00001 0.00000 -0.00001 -0.00459 D19 -0.00188 0.00000 -0.00001 0.00001 0.00000 -0.00188 D20 -3.14089 0.00000 -0.00001 -0.00001 -0.00001 -3.14091 D21 3.13692 0.00000 0.00000 0.00001 0.00001 3.13692 D22 -0.00210 0.00000 0.00000 -0.00001 -0.00001 -0.00211 D23 0.00216 0.00000 0.00001 -0.00001 0.00000 0.00216 D24 -3.13670 0.00000 0.00001 -0.00001 0.00000 -3.13670 D25 3.14105 0.00000 0.00001 0.00001 0.00002 3.14108 D26 0.00220 0.00000 0.00001 0.00001 0.00002 0.00222 D27 3.14099 0.00000 0.00001 -0.00001 0.00000 3.14099 D28 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D29 0.00204 0.00000 0.00001 -0.00002 -0.00002 0.00202 D30 -3.14004 0.00000 0.00000 -0.00002 -0.00002 -3.14005 D31 -0.00062 0.00000 0.00000 -0.00001 -0.00001 -0.00063 D32 -3.13452 0.00000 0.00000 0.00000 0.00000 -3.13452 D33 3.13823 0.00000 0.00000 -0.00001 -0.00001 3.13822 D34 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D35 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D36 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001051 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.015710D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 -DE/DX = 0.0 ! ! R2 R(1,16) 1.3507 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3507 -DE/DX = 0.0 ! ! R4 R(1,18) 1.3528 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3985 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3974 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3905 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0848 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0847 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4009 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4894 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3924 -DE/DX = 0.0 ! ! R14 R(6,9) 1.084 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0847 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3565 -DE/DX = 0.0 ! ! R17 R(10,13) 1.214 -DE/DX = 0.0 ! ! R18 R(11,12) 0.9752 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.871 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.7812 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.358 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.5895 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.0051 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.9582 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.7163 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.8587 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.3749 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.7243 -DE/DX = 0.0 ! ! A11 A(2,3,15) 119.9397 -DE/DX = 0.0 ! ! A12 A(4,3,15) 120.3346 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1564 -DE/DX = 0.0 ! ! A14 A(3,4,14) 121.0791 -DE/DX = 0.0 ! ! A15 A(5,4,14) 118.7643 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9284 -DE/DX = 0.0 ! ! A17 A(4,5,10) 117.8445 -DE/DX = 0.0 ! ! A18 A(6,5,10) 122.227 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9318 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.8066 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.2614 -DE/DX = 0.0 ! ! A22 A(2,7,6) 119.8841 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.8687 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.2458 -DE/DX = 0.0 ! ! A25 A(5,10,11) 112.9423 -DE/DX = 0.0 ! ! A26 A(5,10,13) 124.7469 -DE/DX = 0.0 ! ! A27 A(11,10,13) 122.3108 -DE/DX = 0.0 ! ! A28 A(10,11,12) 105.8253 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -153.3475 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 29.2166 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -32.6124 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 149.9516 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 86.9597 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -90.4762 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.3375 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 3.0905 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.085 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) -179.487 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.3498 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -3.0893 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.069 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.4919 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0037 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -179.8325 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) 179.574 -DE/DX = 0.0 ! ! D18 D(15,3,4,14) -0.2622 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1078 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -179.96 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) 179.7321 -DE/DX = 0.0 ! ! D22 D(14,4,5,10) -0.1201 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1237 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.7197 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 179.9692 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.1258 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 179.9655 -DE/DX = 0.0 ! ! D28 D(4,5,10,13) -0.0622 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) 0.1169 -DE/DX = 0.0 ! ! D30 D(6,5,10,13) -179.9108 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0356 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.5948 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.8071 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.2478 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) 179.9642 -DE/DX = 0.0 ! ! D36 D(13,10,11,12) -0.0088 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000024 -0.007316 0.057951 2 6 0 0.000054 0.015470 1.564853 3 6 0 1.214657 0.016635 2.258159 4 6 0 1.215095 -0.018450 3.648193 5 6 0 0.004206 -0.054894 4.351611 6 6 0 -1.210187 -0.053717 3.653127 7 6 0 -1.211025 -0.018931 2.261203 8 1 0 -2.148360 -0.011228 1.715424 9 1 0 -2.146070 -0.077355 4.199533 10 6 0 0.064733 -0.090597 5.839328 11 8 0 -1.161841 -0.123458 6.417818 12 1 0 -1.001794 -0.145289 7.379557 13 8 0 1.089412 -0.091548 6.490294 14 1 0 2.144110 -0.015589 4.208096 15 1 0 2.150554 0.051864 1.710683 16 9 0 -1.115939 0.555880 -0.453766 17 9 0 1.061662 0.652883 -0.453294 18 9 0 0.057183 -1.273238 -0.415655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507074 0.000000 3 C 2.513329 1.398548 0.000000 4 C 3.790298 2.412008 1.390477 0.000000 5 C 4.293925 2.787649 2.419266 1.400848 0.000000 6 C 3.793686 2.414613 2.798348 2.425543 1.400940 7 C 2.514178 1.397426 2.425945 2.794602 2.418240 8 H 2.713446 2.153849 3.406644 3.879236 3.403663 9 H 4.665118 3.399412 3.882300 3.406592 2.155764 10 C 5.782339 4.276280 3.762791 2.475804 1.489376 11 O 6.466168 4.992051 4.792716 3.651256 2.373516 12 H 7.391116 5.902570 5.582795 4.342092 3.191970 13 O 6.524484 5.045604 4.235369 2.845817 2.398537 14 H 4.671282 3.403627 2.160364 1.084698 2.145071 15 H 2.712896 2.155746 1.084839 2.152667 3.404807 16 F 1.350710 2.369030 3.616214 4.752856 4.971862 17 F 1.350670 2.367747 2.789301 4.158898 4.970541 18 F 1.352822 2.363566 3.186346 4.407960 4.920771 6 7 8 9 10 6 C 0.000000 7 C 1.392359 0.000000 8 H 2.153291 1.084680 0.000000 9 H 1.083972 2.152869 2.484989 0.000000 10 C 2.531059 3.799431 4.680882 2.752590 0.000000 11 O 2.765993 4.158220 4.806071 2.427266 1.356545 12 H 3.733376 5.124188 5.780570 3.380316 1.874241 13 O 3.652274 4.814820 5.769662 3.964358 1.213971 14 H 3.400111 3.879090 4.963741 4.290633 2.643928 15 H 3.883145 3.407095 4.299380 4.967097 4.627813 16 F 4.152957 2.776779 2.468378 4.807842 6.435444 17 F 4.745869 3.603461 3.930474 5.698385 6.414337 18 F 4.432656 3.216706 3.316411 5.252086 6.365807 11 12 13 14 15 11 O 0.000000 12 H 0.975210 0.000000 13 O 2.252645 2.273065 0.000000 14 H 3.977917 4.468972 2.515271 0.000000 15 H 5.758457 6.489400 4.898089 2.498332 0.000000 16 F 6.905235 7.865470 7.314554 5.717294 3.950804 17 F 7.263529 8.139318 6.983435 4.831884 2.495938 18 F 7.035933 7.947266 7.081950 5.226472 3.264875 16 17 18 16 F 0.000000 17 F 2.179761 0.000000 18 F 2.173325 2.172633 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.571203 0.012200 0.003549 2 6 0 -1.064825 -0.002262 -0.039930 3 6 0 -0.382741 -1.223180 -0.032400 4 6 0 1.007584 -1.236097 -0.016409 5 6 0 1.722486 -0.031432 -0.007794 6 6 0 1.035190 1.189289 -0.017590 7 6 0 -0.357017 1.202628 -0.033264 8 1 0 -0.894253 2.144809 -0.047528 9 1 0 1.590409 2.120269 -0.015499 10 6 0 3.209940 -0.105333 0.008375 11 8 0 3.800025 1.116130 0.014888 12 1 0 4.760470 0.947437 0.025904 13 8 0 3.851456 -1.135928 0.015753 14 1 0 1.558872 -2.170248 -0.013026 15 1 0 -0.939191 -2.154336 -0.046066 16 9 0 -3.080454 1.124403 -0.569239 17 9 0 -3.101247 -1.054310 -0.633569 18 9 0 -3.027703 -0.021695 1.276571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2893009 0.3718631 0.3391386 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.73089 -24.73037 -24.72483 -19.20818 -19.14951 Alpha occ. eigenvalues -- -10.43935 -10.33407 -10.23157 -10.22601 -10.22013 Alpha occ. eigenvalues -- -10.21950 -10.21941 -10.21712 -1.30647 -1.22111 Alpha occ. eigenvalues -- -1.21632 -1.11633 -1.02485 -0.88874 -0.80718 Alpha occ. eigenvalues -- -0.77426 -0.72077 -0.66467 -0.63992 -0.61031 Alpha occ. eigenvalues -- -0.58455 -0.58235 -0.57489 -0.53291 -0.49681 Alpha occ. eigenvalues -- -0.47808 -0.46812 -0.45990 -0.45836 -0.45756 Alpha occ. eigenvalues -- -0.45032 -0.44058 -0.42602 -0.41826 -0.40434 Alpha occ. eigenvalues -- -0.40219 -0.38556 -0.37164 -0.36917 -0.33049 Alpha occ. eigenvalues -- -0.28920 -0.28107 -0.27780 Alpha virt. eigenvalues -- -0.06870 -0.02623 0.03429 0.06526 0.09714 Alpha virt. eigenvalues -- 0.13150 0.13722 0.13859 0.15896 0.19403 Alpha virt. eigenvalues -- 0.20882 0.21433 0.22797 0.23644 0.25706 Alpha virt. eigenvalues -- 0.27592 0.30694 0.31679 0.36882 0.38390 Alpha virt. eigenvalues -- 0.46607 0.47266 0.48091 0.49760 0.50172 Alpha virt. eigenvalues -- 0.53086 0.54311 0.56237 0.56564 0.57130 Alpha virt. eigenvalues -- 0.57884 0.59064 0.59479 0.61531 0.63047 Alpha virt. eigenvalues -- 0.67328 0.68546 0.69429 0.72207 0.73715 Alpha virt. eigenvalues -- 0.76749 0.78385 0.79649 0.80907 0.81980 Alpha virt. eigenvalues -- 0.83455 0.86743 0.89489 0.91602 0.94393 Alpha virt. eigenvalues -- 0.96017 0.96458 0.97055 1.01830 1.02883 Alpha virt. eigenvalues -- 1.05621 1.07390 1.08994 1.11459 1.12536 Alpha virt. eigenvalues -- 1.14828 1.15471 1.19598 1.21729 1.25060 Alpha virt. eigenvalues -- 1.29028 1.29842 1.31404 1.32777 1.32871 Alpha virt. eigenvalues -- 1.34450 1.37740 1.37754 1.38697 1.38836 Alpha virt. eigenvalues -- 1.41993 1.43253 1.44796 1.46598 1.48191 Alpha virt. eigenvalues -- 1.50982 1.56160 1.64603 1.65604 1.65873 Alpha virt. eigenvalues -- 1.67911 1.70472 1.72049 1.75224 1.76429 Alpha virt. eigenvalues -- 1.77282 1.81005 1.83738 1.84724 1.84849 Alpha virt. eigenvalues -- 1.87228 1.88099 1.88545 1.91641 1.95574 Alpha virt. eigenvalues -- 1.96191 1.97893 1.98970 1.99661 2.01297 Alpha virt. eigenvalues -- 2.04883 2.05360 2.06254 2.09111 2.09902 Alpha virt. eigenvalues -- 2.11896 2.12046 2.15466 2.16515 2.20066 Alpha virt. eigenvalues -- 2.22826 2.28137 2.29406 2.30445 2.37512 Alpha virt. eigenvalues -- 2.38089 2.44935 2.47203 2.48592 2.57425 Alpha virt. eigenvalues -- 2.58353 2.60504 2.64681 2.67868 2.69276 Alpha virt. eigenvalues -- 2.73599 2.75447 2.78238 2.81408 2.82765 Alpha virt. eigenvalues -- 2.91570 2.93497 3.01849 3.02154 3.03020 Alpha virt. eigenvalues -- 3.08287 3.08821 3.16328 3.41374 3.84934 Alpha virt. eigenvalues -- 4.05638 4.07559 4.08977 4.18847 4.27393 Alpha virt. eigenvalues -- 4.30697 4.41838 4.44965 4.51242 4.58566 Alpha virt. eigenvalues -- 4.74849 5.46838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112332 0.297929 -0.026344 0.004628 0.000028 0.004711 2 C 0.297929 5.051467 0.477083 -0.020533 -0.030434 -0.024127 3 C -0.026344 0.477083 5.048252 0.445576 -0.023017 -0.039575 4 C 0.004628 -0.020533 0.445576 5.039769 0.513074 -0.070512 5 C 0.000028 -0.030434 -0.023017 0.513074 4.927912 0.494776 6 C 0.004711 -0.024127 -0.039575 -0.070512 0.494776 5.042202 7 C -0.027172 0.486004 -0.057554 -0.041206 -0.017446 0.457256 8 H -0.005689 -0.046413 0.004650 0.000613 0.003191 -0.033892 9 H -0.000097 0.003857 0.000449 0.005272 -0.033617 0.358855 10 C -0.000001 0.000059 0.007978 -0.045719 0.295927 -0.035927 11 O 0.000000 0.000000 -0.000058 0.004471 -0.091130 0.001167 12 H 0.000000 0.000001 0.000001 -0.000267 0.011236 -0.000513 13 O 0.000000 -0.000014 0.000904 0.001850 -0.092078 0.004002 14 H -0.000094 0.003788 -0.040151 0.357701 -0.039400 0.005377 15 H -0.005242 -0.046987 0.360621 -0.034396 0.003230 0.000656 16 F 0.282779 -0.049447 0.003133 -0.000033 -0.000009 0.000609 17 F 0.281881 -0.049557 0.004230 0.000585 -0.000008 -0.000034 18 F 0.292420 -0.052995 -0.000006 0.000013 -0.000006 0.000002 7 8 9 10 11 12 1 C -0.027172 -0.005689 -0.000097 -0.000001 0.000000 0.000000 2 C 0.486004 -0.046413 0.003857 0.000059 0.000000 0.000001 3 C -0.057554 0.004650 0.000449 0.007978 -0.000058 0.000001 4 C -0.041206 0.000613 0.005272 -0.045719 0.004471 -0.000267 5 C -0.017446 0.003191 -0.033617 0.295927 -0.091130 0.011236 6 C 0.457256 -0.033892 0.358855 -0.035927 0.001167 -0.000513 7 C 5.031010 0.359474 -0.042055 0.005127 0.000318 0.000009 8 H 0.359474 0.552744 -0.004578 -0.000124 -0.000002 0.000000 9 H -0.042055 -0.004578 0.542825 -0.010375 0.008703 -0.000274 10 C 0.005127 -0.000124 -0.010375 4.404412 0.280314 -0.008926 11 O 0.000318 -0.000002 0.008703 0.280314 8.249623 0.221201 12 H 0.000009 0.000000 -0.000274 -0.008926 0.221201 0.350818 13 O -0.000064 0.000000 0.000094 0.573121 -0.094175 0.010544 14 H 0.000442 0.000017 -0.000155 -0.009619 0.000315 -0.000030 15 H 0.004576 -0.000157 0.000016 -0.000149 0.000000 0.000000 16 F 0.004167 0.007580 0.000001 0.000000 0.000000 0.000000 17 F 0.003073 0.000111 0.000000 0.000000 0.000000 0.000000 18 F -0.000131 0.000210 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000094 -0.005242 0.282779 0.281881 0.292420 2 C -0.000014 0.003788 -0.046987 -0.049447 -0.049557 -0.052995 3 C 0.000904 -0.040151 0.360621 0.003133 0.004230 -0.000006 4 C 0.001850 0.357701 -0.034396 -0.000033 0.000585 0.000013 5 C -0.092078 -0.039400 0.003230 -0.000009 -0.000008 -0.000006 6 C 0.004002 0.005377 0.000656 0.000609 -0.000034 0.000002 7 C -0.000064 0.000442 0.004576 0.004167 0.003073 -0.000131 8 H 0.000000 0.000017 -0.000157 0.007580 0.000111 0.000210 9 H 0.000094 -0.000155 0.000016 0.000001 0.000000 0.000000 10 C 0.573121 -0.009619 -0.000149 0.000000 0.000000 0.000000 11 O -0.094175 0.000315 0.000000 0.000000 0.000000 0.000000 12 H 0.010544 -0.000030 0.000000 0.000000 0.000000 0.000000 13 O 8.049526 0.012848 0.000001 0.000000 0.000000 0.000000 14 H 0.012848 0.537893 -0.004295 0.000000 0.000001 0.000000 15 H 0.000001 -0.004295 0.551478 0.000103 0.006886 0.000227 16 F 0.000000 0.000000 0.000103 9.095320 -0.036720 -0.039674 17 F 0.000000 0.000001 0.006886 -0.036720 9.096642 -0.039800 18 F 0.000000 0.000000 0.000227 -0.039674 -0.039800 9.097684 Mulliken charges: 1 1 C 0.787932 2 C 0.000318 3 C -0.166171 4 C -0.160887 5 C 0.077771 6 C -0.165032 7 C -0.165827 8 H 0.162263 9 H 0.171079 10 C 0.543903 11 O -0.580747 12 H 0.416201 13 O -0.466558 14 H 0.175364 15 H 0.163433 16 F -0.267808 17 F -0.267288 18 F -0.257946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.787932 2 C 0.000318 3 C -0.002738 4 C 0.014478 5 C 0.077771 6 C 0.006047 7 C -0.003564 10 C 0.543903 11 O -0.164546 13 O -0.466558 16 F -0.267808 17 F -0.267288 18 F -0.257946 Electronic spatial extent (au): = 2928.7359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3127 Y= 1.3241 Z= -0.0896 Tot= 1.8666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.6694 YY= -67.7534 ZZ= -72.2495 XY= 7.3759 XZ= 0.2609 YZ= 0.0407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7786 YY= 3.1374 ZZ= -1.3587 XY= 7.3759 XZ= 0.2609 YZ= 0.0407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.3440 YYY= 1.6033 ZZZ= -0.1256 XYY= -21.0713 XXY= 37.8725 XXZ= 0.0405 XZZ= -9.3690 YZZ= 0.1156 YYZ= 0.8984 XYZ= 0.2343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2398.5795 YYYY= -435.2431 ZZZZ= -127.0760 XXXY= 193.1551 XXXZ= 2.9876 YYYX= 9.0863 YYYZ= 0.0784 ZZZX= 2.3073 ZZZY= -0.0012 XXYY= -555.5742 XXZZ= -464.8455 YYZZ= -103.1586 XXYZ= 1.0797 YYXZ= -2.5907 ZZXY= -0.4599 N-N= 7.816911136161D+02 E-N=-3.345166122515D+03 KE= 7.517301540886D+02 B after Tr= 0.000468 0.011740 0.014060 Rot= 0.999994 -0.000629 0.000182 -0.003408 Ang= -0.40 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 C,5,B9,6,A8,7,D7,0 O,10,B10,5,A9,6,D8,0 H,11,B11,10,A10,5,D9,0 O,10,B12,5,A11,6,D10,0 H,4,B13,5,A12,6,D11,0 H,3,B14,2,A13,7,D12,0 F,1,B15,2,A14,3,D13,0 F,1,B16,2,A15,3,D14,0 F,1,B17,2,A16,3,D15,0 Variables: B1=1.50707438 B2=1.3985477 B3=1.39047694 B4=1.400848 B5=1.40093963 B6=1.39742563 B7=1.08467975 B8=1.08397194 B9=1.48937599 B10=1.35654507 B11=0.97520987 B12=1.21397052 B13=1.08469764 B14=1.08483872 B15=1.35071035 B16=1.35066987 B17=1.35282183 A1=119.71631773 A2=119.72432024 A3=120.15635032 A4=119.92836506 A5=120.37489601 A6=119.86867492 A7=120.2613741 A8=122.22700859 A9=112.94229506 A10=105.82527083 A11=124.74693296 A12=118.76432158 A13=119.93968289 A14=111.87102447 A15=111.78119847 A16=111.35803749 D1=-177.33751032 D2=0.00368609 D3=-0.10778098 D4=0.08500726 D5=179.4918919 D6=179.80707101 D7=179.96918863 D8=0.11689947 D9=179.96421908 D10=-179.91080919 D11=179.73213015 D12=-179.4869772 D13=-153.34745426 D14=-32.61244496 D15=86.95974901 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C8H5F3O2\BESSELMAN\23-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H8O2 4'-trifluor omethylbenzoic acid\\0,1\C,-0.0006556709,-0.0107006159,0.0578950671\C, -0.0006258615,0.0120860123,1.5647971687\C,1.2139773174,0.0132500554,2. 2581033287\C,1.2144147969,-0.0218340337,3.648137516\C,0.0035262853,-0. 0582786289,4.3515548358\C,-1.2108668147,-0.0571019613,3.6530708667\C,- 1.2117047179,-0.0223156411,2.2611468887\H,-2.1490396625,-0.0146121227, 1.7153685254\H,-2.1467497517,-0.0807397646,4.1994768913\C,0.0640533281 ,-0.0939814951,5.8392720908\O,-1.1625207503,-0.1268428081,6.4177620996 \H,-1.002474372,-0.148673497,7.3795015966\O,1.0887322362,-0.0949322131 ,6.4902380362\H,2.143430509,-0.0189735255,4.2080398175\H,2.1498743992, 0.048479488,1.7106267688\F,-1.1166192688,0.55249562,-0.4538213652\F,1. 0609821808,0.6494981607,-0.4533502265\F,0.0565027088,-1.276622285,-0.4 157104201\\Version=EM64L-G09RevD.01\State=1-A\HF=-757.8580711\RMSD=6.6 07e-09\RMSF=5.814e-06\Dipole=-0.5260942,0.020331,0.5119826\Quadrupole= 2.4308411,-1.0009616,-1.4298794,0.1584569,-5.4442565,-0.26961\PG=C01 [ X(C8H5F3O2)]\\@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 58 minutes 25.1 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 06:24:27 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379173/Gau-6666.chk" ------------------------------------- C8H8O2 4'-trifluoromethylbenzoic acid ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0000242469,-0.0073161375,0.0579508088 C,0,0.0000540563,0.0154704907,1.5648529104 C,0,1.2146572352,0.0166345337,2.2581590704 C,0,1.2150947147,-0.0184495554,3.6481932577 C,0,0.004206203,-0.0548941506,4.3516105775 C,0,-1.2101868969,-0.053717483,3.6531266084 C,0,-1.2110248001,-0.0189311628,2.2612026304 H,0,-2.1483597447,-0.0112276444,1.715424267 H,0,-2.1460698339,-0.0773552862,4.199532633 C,0,0.0647332459,-0.0905970167,5.8393278325 O,0,-1.1618408325,-0.1234583298,6.4178178413 H,0,-1.0017944542,-0.1452890187,7.3795573383 O,0,1.089412154,-0.0915477348,6.4902937779 H,0,2.1441104268,-0.0155890471,4.2080955591 H,0,2.150554317,0.0518639663,1.7106825104 F,0,-1.115939351,0.5558800983,-0.4537656236 F,0,1.0616620985,0.6528826391,-0.4532944849 F,0,0.0571826265,-1.2732378066,-0.4156546785 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.3507 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3507 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.3528 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3985 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3974 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3905 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0848 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0847 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4009 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4894 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3924 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.084 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0847 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3565 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.214 calculate D2E/DX2 analytically ! ! R18 R(11,12) 0.9752 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.871 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.7812 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.358 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 107.5895 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 107.0051 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.9582 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.7163 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.8587 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.3749 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.7243 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 119.9397 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 120.3346 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1564 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 121.0791 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 118.7643 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.9284 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 117.8445 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 122.227 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9318 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.8066 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.2614 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 119.8841 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.8687 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.2458 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 112.9423 calculate D2E/DX2 analytically ! ! A26 A(5,10,13) 124.7469 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 122.3108 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 105.8253 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -153.3475 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) 29.2166 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -32.6124 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) 149.9516 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 86.9597 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -90.4762 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -177.3375 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 3.0905 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.085 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,15) -179.487 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 177.3498 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -3.0893 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.069 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.4919 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0037 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,14) -179.8325 calculate D2E/DX2 analytically ! ! D17 D(15,3,4,5) 179.574 calculate D2E/DX2 analytically ! ! D18 D(15,3,4,14) -0.2622 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.1078 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) -179.96 calculate D2E/DX2 analytically ! ! D21 D(14,4,5,6) 179.7321 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,10) -0.1201 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.1237 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -179.7197 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 179.9692 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 0.1258 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 179.9655 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,13) -0.0622 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) 0.1169 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,13) -179.9108 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) -0.0356 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -179.5948 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 179.8071 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) 0.2478 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,12) 179.9642 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,12) -0.0088 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000024 -0.007316 0.057951 2 6 0 0.000054 0.015470 1.564853 3 6 0 1.214657 0.016635 2.258159 4 6 0 1.215095 -0.018450 3.648193 5 6 0 0.004206 -0.054894 4.351611 6 6 0 -1.210187 -0.053717 3.653127 7 6 0 -1.211025 -0.018931 2.261203 8 1 0 -2.148360 -0.011228 1.715424 9 1 0 -2.146070 -0.077355 4.199533 10 6 0 0.064733 -0.090597 5.839328 11 8 0 -1.161841 -0.123458 6.417818 12 1 0 -1.001794 -0.145289 7.379557 13 8 0 1.089412 -0.091548 6.490294 14 1 0 2.144110 -0.015589 4.208096 15 1 0 2.150554 0.051864 1.710683 16 9 0 -1.115939 0.555880 -0.453766 17 9 0 1.061662 0.652883 -0.453294 18 9 0 0.057183 -1.273238 -0.415655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507074 0.000000 3 C 2.513329 1.398548 0.000000 4 C 3.790298 2.412008 1.390477 0.000000 5 C 4.293925 2.787649 2.419266 1.400848 0.000000 6 C 3.793686 2.414613 2.798348 2.425543 1.400940 7 C 2.514178 1.397426 2.425945 2.794602 2.418240 8 H 2.713446 2.153849 3.406644 3.879236 3.403663 9 H 4.665118 3.399412 3.882300 3.406592 2.155764 10 C 5.782339 4.276280 3.762791 2.475804 1.489376 11 O 6.466168 4.992051 4.792716 3.651256 2.373516 12 H 7.391116 5.902570 5.582795 4.342092 3.191970 13 O 6.524484 5.045604 4.235369 2.845817 2.398537 14 H 4.671282 3.403627 2.160364 1.084698 2.145071 15 H 2.712896 2.155746 1.084839 2.152667 3.404807 16 F 1.350710 2.369030 3.616214 4.752856 4.971862 17 F 1.350670 2.367747 2.789301 4.158898 4.970541 18 F 1.352822 2.363566 3.186346 4.407960 4.920771 6 7 8 9 10 6 C 0.000000 7 C 1.392359 0.000000 8 H 2.153291 1.084680 0.000000 9 H 1.083972 2.152869 2.484989 0.000000 10 C 2.531059 3.799431 4.680882 2.752590 0.000000 11 O 2.765993 4.158220 4.806071 2.427266 1.356545 12 H 3.733376 5.124188 5.780570 3.380316 1.874241 13 O 3.652274 4.814820 5.769662 3.964358 1.213971 14 H 3.400111 3.879090 4.963741 4.290633 2.643928 15 H 3.883145 3.407095 4.299380 4.967097 4.627813 16 F 4.152957 2.776779 2.468378 4.807842 6.435444 17 F 4.745869 3.603461 3.930474 5.698385 6.414337 18 F 4.432656 3.216706 3.316411 5.252086 6.365807 11 12 13 14 15 11 O 0.000000 12 H 0.975210 0.000000 13 O 2.252645 2.273065 0.000000 14 H 3.977917 4.468972 2.515271 0.000000 15 H 5.758457 6.489400 4.898089 2.498332 0.000000 16 F 6.905235 7.865470 7.314554 5.717294 3.950804 17 F 7.263529 8.139318 6.983435 4.831884 2.495938 18 F 7.035933 7.947266 7.081950 5.226472 3.264875 16 17 18 16 F 0.000000 17 F 2.179761 0.000000 18 F 2.173325 2.172633 0.000000 Stoichiometry C8H5F3O2 Framework group C1[X(C8H5F3O2)] Deg. of freedom 48 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 -2.571203 0.012200 0.003549 2 6 0 -1.064825 -0.002262 -0.039930 3 6 0 -0.382741 -1.223180 -0.032400 4 6 0 1.007584 -1.236097 -0.016409 5 6 0 1.722486 -0.031432 -0.007794 6 6 0 1.035190 1.189289 -0.017590 7 6 0 -0.357017 1.202628 -0.033264 8 1 0 -0.894253 2.144809 -0.047528 9 1 0 1.590409 2.120269 -0.015499 10 6 0 3.209940 -0.105333 0.008375 11 8 0 3.800025 1.116130 0.014888 12 1 0 4.760470 0.947437 0.025904 13 8 0 3.851456 -1.135928 0.015753 14 1 0 1.558872 -2.170248 -0.013026 15 1 0 -0.939191 -2.154336 -0.046066 16 9 0 -3.080454 1.124403 -0.569239 17 9 0 -3.101247 -1.054310 -0.633569 18 9 0 -3.027703 -0.021695 1.276571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2893009 0.3718631 0.3391386 Standard basis: 6-31G(d) (6D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 384 primitive gaussians, 205 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 781.6911136161 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 205 RedAO= T EigKep= 4.19D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Initial guess from the checkpoint file: "/scratch/webmo-13362/379173/Gau-6666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=227451593. 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) = -757.858071087 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0082 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 205 NBasis= 205 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 205 NOA= 48 NOB= 48 NVA= 157 NVB= 157 **** Warning!!: The largest alpha MO coefficient is 0.11118488D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=227308843. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.32D-14 1.75D-09 XBig12= 1.43D+02 8.58D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.32D-14 1.75D-09 XBig12= 2.74D+01 1.18D+00. 54 vectors produced by pass 2 Test12= 1.32D-14 1.75D-09 XBig12= 3.31D-01 9.12D-02. 54 vectors produced by pass 3 Test12= 1.32D-14 1.75D-09 XBig12= 2.82D-03 6.88D-03. 54 vectors produced by pass 4 Test12= 1.32D-14 1.75D-09 XBig12= 7.97D-06 3.31D-04. 51 vectors produced by pass 5 Test12= 1.32D-14 1.75D-09 XBig12= 8.13D-09 1.09D-05. 12 vectors produced by pass 6 Test12= 1.32D-14 1.75D-09 XBig12= 7.35D-12 3.22D-07. 2 vectors produced by pass 7 Test12= 1.32D-14 1.75D-09 XBig12= 6.04D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 335 with 57 vectors. Isotropic polarizability for W= 0.000000 85.63 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.73089 -24.73037 -24.72483 -19.20818 -19.14951 Alpha occ. eigenvalues -- -10.43935 -10.33407 -10.23157 -10.22601 -10.22013 Alpha occ. eigenvalues -- -10.21950 -10.21941 -10.21712 -1.30647 -1.22111 Alpha occ. eigenvalues -- -1.21632 -1.11633 -1.02485 -0.88874 -0.80718 Alpha occ. eigenvalues -- -0.77426 -0.72077 -0.66467 -0.63992 -0.61031 Alpha occ. eigenvalues -- -0.58455 -0.58235 -0.57489 -0.53291 -0.49681 Alpha occ. eigenvalues -- -0.47808 -0.46812 -0.45990 -0.45836 -0.45756 Alpha occ. eigenvalues -- -0.45032 -0.44058 -0.42602 -0.41826 -0.40434 Alpha occ. eigenvalues -- -0.40219 -0.38556 -0.37164 -0.36917 -0.33049 Alpha occ. eigenvalues -- -0.28920 -0.28107 -0.27780 Alpha virt. eigenvalues -- -0.06870 -0.02623 0.03429 0.06526 0.09714 Alpha virt. eigenvalues -- 0.13150 0.13722 0.13859 0.15896 0.19403 Alpha virt. eigenvalues -- 0.20882 0.21433 0.22797 0.23644 0.25706 Alpha virt. eigenvalues -- 0.27592 0.30694 0.31679 0.36882 0.38390 Alpha virt. eigenvalues -- 0.46607 0.47266 0.48091 0.49760 0.50172 Alpha virt. eigenvalues -- 0.53086 0.54311 0.56237 0.56564 0.57130 Alpha virt. eigenvalues -- 0.57884 0.59064 0.59479 0.61531 0.63047 Alpha virt. eigenvalues -- 0.67328 0.68546 0.69429 0.72207 0.73715 Alpha virt. eigenvalues -- 0.76749 0.78385 0.79649 0.80907 0.81980 Alpha virt. eigenvalues -- 0.83455 0.86743 0.89489 0.91602 0.94393 Alpha virt. eigenvalues -- 0.96017 0.96458 0.97055 1.01830 1.02883 Alpha virt. eigenvalues -- 1.05621 1.07390 1.08994 1.11459 1.12536 Alpha virt. eigenvalues -- 1.14828 1.15471 1.19598 1.21729 1.25060 Alpha virt. eigenvalues -- 1.29028 1.29842 1.31404 1.32777 1.32871 Alpha virt. eigenvalues -- 1.34450 1.37740 1.37754 1.38697 1.38836 Alpha virt. eigenvalues -- 1.41993 1.43253 1.44796 1.46598 1.48191 Alpha virt. eigenvalues -- 1.50982 1.56160 1.64603 1.65604 1.65873 Alpha virt. eigenvalues -- 1.67911 1.70472 1.72049 1.75224 1.76429 Alpha virt. eigenvalues -- 1.77282 1.81005 1.83738 1.84724 1.84849 Alpha virt. eigenvalues -- 1.87228 1.88099 1.88545 1.91641 1.95574 Alpha virt. eigenvalues -- 1.96191 1.97893 1.98970 1.99661 2.01297 Alpha virt. eigenvalues -- 2.04883 2.05360 2.06254 2.09111 2.09902 Alpha virt. eigenvalues -- 2.11896 2.12046 2.15466 2.16515 2.20066 Alpha virt. eigenvalues -- 2.22826 2.28137 2.29406 2.30445 2.37512 Alpha virt. eigenvalues -- 2.38089 2.44935 2.47203 2.48592 2.57425 Alpha virt. eigenvalues -- 2.58353 2.60504 2.64681 2.67868 2.69276 Alpha virt. eigenvalues -- 2.73599 2.75447 2.78238 2.81408 2.82765 Alpha virt. eigenvalues -- 2.91570 2.93497 3.01849 3.02154 3.03020 Alpha virt. eigenvalues -- 3.08287 3.08821 3.16328 3.41374 3.84934 Alpha virt. eigenvalues -- 4.05638 4.07559 4.08977 4.18847 4.27393 Alpha virt. eigenvalues -- 4.30697 4.41838 4.44965 4.51242 4.58566 Alpha virt. eigenvalues -- 4.74849 5.46838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112332 0.297929 -0.026344 0.004628 0.000028 0.004711 2 C 0.297929 5.051466 0.477083 -0.020533 -0.030434 -0.024127 3 C -0.026344 0.477083 5.048253 0.445576 -0.023017 -0.039575 4 C 0.004628 -0.020533 0.445576 5.039771 0.513074 -0.070512 5 C 0.000028 -0.030434 -0.023017 0.513074 4.927913 0.494776 6 C 0.004711 -0.024127 -0.039575 -0.070512 0.494776 5.042201 7 C -0.027172 0.486004 -0.057554 -0.041206 -0.017446 0.457256 8 H -0.005689 -0.046413 0.004650 0.000613 0.003191 -0.033892 9 H -0.000097 0.003857 0.000449 0.005272 -0.033617 0.358855 10 C -0.000001 0.000059 0.007978 -0.045719 0.295927 -0.035927 11 O 0.000000 0.000000 -0.000058 0.004472 -0.091130 0.001167 12 H 0.000000 0.000001 0.000001 -0.000267 0.011236 -0.000513 13 O 0.000000 -0.000014 0.000904 0.001850 -0.092078 0.004002 14 H -0.000094 0.003788 -0.040151 0.357701 -0.039400 0.005377 15 H -0.005242 -0.046987 0.360621 -0.034396 0.003230 0.000656 16 F 0.282779 -0.049447 0.003133 -0.000033 -0.000009 0.000609 17 F 0.281881 -0.049557 0.004230 0.000585 -0.000008 -0.000034 18 F 0.292420 -0.052995 -0.000006 0.000013 -0.000006 0.000002 7 8 9 10 11 12 1 C -0.027172 -0.005689 -0.000097 -0.000001 0.000000 0.000000 2 C 0.486004 -0.046413 0.003857 0.000059 0.000000 0.000001 3 C -0.057554 0.004650 0.000449 0.007978 -0.000058 0.000001 4 C -0.041206 0.000613 0.005272 -0.045719 0.004472 -0.000267 5 C -0.017446 0.003191 -0.033617 0.295927 -0.091130 0.011236 6 C 0.457256 -0.033892 0.358855 -0.035927 0.001167 -0.000513 7 C 5.031008 0.359475 -0.042055 0.005127 0.000318 0.000009 8 H 0.359475 0.552744 -0.004578 -0.000124 -0.000002 0.000000 9 H -0.042055 -0.004578 0.542825 -0.010375 0.008703 -0.000274 10 C 0.005127 -0.000124 -0.010375 4.404413 0.280314 -0.008926 11 O 0.000318 -0.000002 0.008703 0.280314 8.249623 0.221201 12 H 0.000009 0.000000 -0.000274 -0.008926 0.221201 0.350818 13 O -0.000064 0.000000 0.000094 0.573122 -0.094175 0.010544 14 H 0.000442 0.000017 -0.000155 -0.009619 0.000315 -0.000030 15 H 0.004576 -0.000157 0.000016 -0.000149 0.000000 0.000000 16 F 0.004167 0.007580 0.000001 0.000000 0.000000 0.000000 17 F 0.003073 0.000111 0.000000 0.000000 0.000000 0.000000 18 F -0.000131 0.000210 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000094 -0.005242 0.282779 0.281881 0.292420 2 C -0.000014 0.003788 -0.046987 -0.049447 -0.049557 -0.052995 3 C 0.000904 -0.040151 0.360621 0.003133 0.004230 -0.000006 4 C 0.001850 0.357701 -0.034396 -0.000033 0.000585 0.000013 5 C -0.092078 -0.039400 0.003230 -0.000009 -0.000008 -0.000006 6 C 0.004002 0.005377 0.000656 0.000609 -0.000034 0.000002 7 C -0.000064 0.000442 0.004576 0.004167 0.003073 -0.000131 8 H 0.000000 0.000017 -0.000157 0.007580 0.000111 0.000210 9 H 0.000094 -0.000155 0.000016 0.000001 0.000000 0.000000 10 C 0.573122 -0.009619 -0.000149 0.000000 0.000000 0.000000 11 O -0.094175 0.000315 0.000000 0.000000 0.000000 0.000000 12 H 0.010544 -0.000030 0.000000 0.000000 0.000000 0.000000 13 O 8.049524 0.012848 0.000001 0.000000 0.000000 0.000000 14 H 0.012848 0.537892 -0.004295 0.000000 0.000001 0.000000 15 H 0.000001 -0.004295 0.551478 0.000103 0.006886 0.000227 16 F 0.000000 0.000000 0.000103 9.095320 -0.036720 -0.039674 17 F 0.000000 0.000001 0.006886 -0.036720 9.096642 -0.039800 18 F 0.000000 0.000000 0.000227 -0.039674 -0.039800 9.097684 Mulliken charges: 1 1 C 0.787932 2 C 0.000319 3 C -0.166172 4 C -0.160888 5 C 0.077770 6 C -0.165032 7 C -0.165826 8 H 0.162263 9 H 0.171079 10 C 0.543902 11 O -0.580747 12 H 0.416201 13 O -0.466557 14 H 0.175364 15 H 0.163433 16 F -0.267808 17 F -0.267288 18 F -0.257946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.787932 2 C 0.000319 3 C -0.002739 4 C 0.014477 5 C 0.077770 6 C 0.006047 7 C -0.003563 10 C 0.543902 11 O -0.164546 13 O -0.466557 16 F -0.267808 17 F -0.267288 18 F -0.257946 APT charges: 1 1 C 1.750462 2 C -0.116720 3 C -0.047645 4 C -0.007216 5 C -0.182957 6 C 0.002057 7 C -0.057640 8 H 0.055433 9 H 0.065049 10 C 1.270762 11 O -0.722452 12 H 0.304542 13 O -0.760464 14 H 0.074229 15 H 0.055424 16 F -0.547499 17 F -0.549450 18 F -0.585915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.750462 2 C -0.116720 3 C 0.007780 4 C 0.067013 5 C -0.182957 6 C 0.067106 7 C -0.002207 10 C 1.270762 11 O -0.417910 13 O -0.760464 16 F -0.547499 17 F -0.549450 18 F -0.585915 Electronic spatial extent (au): = 2928.7359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3127 Y= 1.3241 Z= -0.0896 Tot= 1.8666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.6694 YY= -67.7534 ZZ= -72.2495 XY= 7.3759 XZ= 0.2609 YZ= 0.0407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7786 YY= 3.1374 ZZ= -1.3587 XY= 7.3759 XZ= 0.2609 YZ= 0.0407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.3441 YYY= 1.6033 ZZZ= -0.1256 XYY= -21.0713 XXY= 37.8724 XXZ= 0.0405 XZZ= -9.3690 YZZ= 0.1156 YYZ= 0.8984 XYZ= 0.2343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2398.5790 YYYY= -435.2431 ZZZZ= -127.0760 XXXY= 193.1549 XXXZ= 2.9877 YYYX= 9.0863 YYYZ= 0.0784 ZZZX= 2.3073 ZZZY= -0.0012 XXYY= -555.5741 XXZZ= -464.8455 YYZZ= -103.1586 XXYZ= 1.0797 YYXZ= -2.5907 ZZXY= -0.4599 N-N= 7.816911136161D+02 E-N=-3.345166121742D+03 KE= 7.517301532942D+02 Exact polarizability: 126.366 -0.663 92.106 0.562 -0.027 38.431 Approx polarizability: 183.448 -6.122 168.180 1.302 -0.114 59.856 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 --- -0.7160 -0.0009 0.0008 0.0009 2.3893 6.7161 Low frequencies --- 21.3369 69.6919 71.5672 Diagonal vibrational polarizability: 23.9213451 13.7931111 44.0496626 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 -- 18.2390 69.6839 71.5656 Red. masses -- 8.8257 6.6037 9.5765 Frc consts -- 0.0017 0.0189 0.0289 IR Inten -- 0.2773 0.2343 1.0553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.02 2 6 0.00 -0.02 0.00 0.00 0.01 -0.10 0.00 -0.01 -0.20 3 6 0.01 -0.02 -0.20 -0.01 0.01 0.06 0.00 0.00 -0.35 4 6 0.01 -0.01 -0.20 -0.01 0.00 0.05 0.00 0.00 -0.31 5 6 0.00 -0.01 0.00 0.00 0.00 -0.08 0.00 0.00 -0.14 6 6 -0.01 -0.01 0.19 0.00 0.00 -0.27 -0.01 0.00 -0.09 7 6 -0.01 -0.02 0.19 0.00 0.01 -0.29 -0.01 0.00 -0.11 8 1 -0.02 -0.02 0.33 0.00 0.00 -0.43 -0.01 0.00 0.00 9 1 -0.02 0.00 0.34 0.01 0.00 -0.38 -0.01 0.00 0.02 10 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.12 11 8 -0.01 0.01 0.21 0.00 0.00 0.42 -0.01 0.00 -0.03 12 1 -0.01 0.01 0.18 -0.01 -0.01 0.43 -0.01 0.00 0.21 13 8 0.01 0.01 -0.20 0.00 0.00 -0.19 -0.01 0.00 0.46 14 1 0.02 0.00 -0.35 -0.01 0.00 0.18 0.00 0.00 -0.36 15 1 0.02 -0.02 -0.34 -0.01 0.01 0.20 0.00 0.00 -0.44 16 9 0.02 -0.13 -0.26 -0.06 0.00 0.07 -0.09 0.00 0.11 17 9 -0.02 -0.15 0.26 -0.04 0.00 0.05 -0.11 0.00 0.12 18 9 0.01 0.32 0.01 0.11 -0.02 0.05 0.23 0.00 0.11 4 5 6 A A A Frequencies -- 140.4385 192.0975 239.1455 Red. masses -- 9.8732 8.4243 7.1774 Frc consts -- 0.1147 0.1832 0.2418 IR Inten -- 1.3466 0.3102 1.5974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 -0.14 -0.02 -0.09 0.00 2 6 0.00 -0.22 0.00 0.00 0.00 -0.26 -0.01 -0.17 -0.01 3 6 0.01 -0.22 0.02 -0.01 0.00 -0.05 0.13 -0.08 0.01 4 6 0.03 -0.19 0.02 -0.02 0.00 0.26 0.13 0.13 0.01 5 6 0.00 -0.17 0.00 -0.03 0.00 0.34 0.02 0.21 0.01 6 6 -0.03 -0.19 -0.02 -0.02 0.00 0.26 -0.12 0.13 0.00 7 6 -0.01 -0.22 -0.02 -0.01 0.00 -0.06 -0.13 -0.09 -0.01 8 1 -0.02 -0.23 -0.03 -0.02 0.00 -0.13 -0.25 -0.16 -0.02 9 1 -0.04 -0.18 -0.03 -0.01 0.00 0.36 -0.26 0.21 -0.01 10 6 0.01 0.06 0.00 -0.03 0.00 0.08 0.02 0.09 0.00 11 8 -0.24 0.19 0.00 -0.03 0.00 -0.11 0.29 -0.05 0.00 12 1 -0.21 0.39 0.00 -0.02 0.00 -0.41 0.25 -0.28 -0.01 13 8 0.23 0.20 0.00 -0.02 0.00 -0.15 -0.20 -0.05 -0.01 14 1 0.04 -0.19 0.03 -0.01 0.00 0.35 0.27 0.21 0.02 15 1 0.02 -0.23 0.03 -0.02 0.00 -0.12 0.27 -0.17 0.01 16 9 0.26 0.15 0.02 -0.12 -0.01 -0.02 0.20 0.02 -0.01 17 9 -0.24 0.15 -0.02 -0.14 0.01 -0.02 -0.26 0.02 0.01 18 9 -0.01 0.11 0.00 0.37 -0.01 -0.01 -0.03 -0.02 0.00 7 8 9 A A A Frequencies -- 261.6588 354.6694 394.1507 Red. masses -- 13.3530 6.1371 9.9815 Frc consts -- 0.5386 0.4548 0.9136 IR Inten -- 0.3075 2.8902 2.4539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.02 -0.01 0.01 0.00 0.08 0.00 -0.06 0.00 2 6 -0.10 0.03 -0.05 0.01 0.00 -0.07 0.01 0.23 0.00 3 6 0.02 0.07 -0.04 0.01 0.00 -0.27 -0.08 0.24 0.04 4 6 0.06 0.02 0.03 0.01 0.00 0.00 -0.09 0.08 -0.04 5 6 0.21 -0.05 0.06 -0.01 0.00 0.30 0.01 -0.01 0.00 6 6 0.11 -0.09 0.03 0.00 0.00 0.00 0.12 0.07 0.04 7 6 0.07 -0.04 -0.04 0.01 0.00 -0.26 0.10 0.23 -0.04 8 1 0.18 0.03 -0.06 0.01 0.00 -0.45 0.22 0.30 -0.08 9 1 0.06 -0.05 0.04 0.01 0.00 -0.07 0.22 0.01 0.09 10 6 0.31 -0.01 0.03 -0.01 0.00 0.15 0.01 -0.10 0.00 11 8 0.32 -0.01 -0.01 -0.02 0.00 -0.04 -0.14 -0.03 0.00 12 1 0.32 -0.04 -0.07 -0.01 0.01 -0.41 -0.11 0.12 0.01 13 8 0.41 0.04 -0.01 -0.02 0.00 -0.07 0.11 -0.04 0.00 14 1 -0.05 -0.05 0.03 0.01 0.00 -0.06 -0.20 0.01 -0.09 15 1 0.08 0.03 -0.06 0.02 0.00 -0.47 -0.18 0.30 0.08 16 9 -0.38 -0.02 0.03 0.11 0.06 0.11 0.28 -0.04 -0.17 17 9 -0.29 0.02 0.02 0.13 -0.07 0.10 -0.28 -0.05 0.18 18 9 -0.26 0.01 -0.02 -0.23 0.01 0.00 -0.02 -0.32 -0.01 10 11 12 A A A Frequencies -- 416.6918 469.1191 484.3842 Red. masses -- 3.0084 6.9596 5.6959 Frc consts -- 0.3078 0.9024 0.7874 IR Inten -- 0.2019 31.1342 4.5396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 -0.11 2 6 0.00 -0.01 0.00 0.15 -0.03 0.01 0.00 0.00 -0.28 3 6 0.00 -0.02 0.20 0.27 -0.01 0.01 0.01 0.00 0.03 4 6 0.01 -0.01 -0.21 0.25 0.06 0.00 0.01 0.01 0.12 5 6 0.00 0.00 0.00 0.11 0.07 0.00 0.01 0.01 -0.19 6 6 -0.01 -0.01 0.21 0.18 0.09 0.00 0.01 0.01 0.11 7 6 0.00 -0.02 -0.21 0.18 -0.01 0.00 0.01 0.00 0.04 8 1 -0.01 -0.02 -0.44 0.15 -0.02 -0.01 0.00 0.00 0.28 9 1 -0.02 0.00 0.47 0.17 0.09 0.00 0.00 0.01 0.39 10 6 0.00 0.01 0.00 -0.04 -0.08 0.00 0.00 -0.01 -0.13 11 8 0.01 0.00 -0.01 -0.30 0.02 0.00 -0.02 0.00 0.00 12 1 0.01 -0.01 0.05 -0.24 0.40 -0.01 -0.02 0.03 0.44 13 8 -0.01 0.00 0.01 -0.15 -0.15 0.00 0.00 -0.01 0.03 14 1 0.01 0.00 -0.45 0.36 0.12 -0.01 0.01 0.01 0.42 15 1 0.00 -0.02 0.44 0.34 -0.06 0.01 0.02 -0.01 0.27 16 9 -0.02 0.01 0.01 -0.14 -0.07 0.04 0.03 0.18 0.17 17 9 0.02 0.00 0.00 -0.12 0.06 -0.02 0.03 -0.19 0.14 18 9 0.00 0.01 0.00 -0.10 0.05 -0.03 -0.07 0.02 -0.17 13 14 15 A A A Frequencies -- 506.0848 576.9014 580.6459 Red. masses -- 8.0375 10.5070 3.1209 Frc consts -- 1.2129 2.0603 0.6199 IR Inten -- 4.2478 0.6482 35.7469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 -0.01 0.25 -0.02 -0.01 -0.01 -0.10 2 6 0.08 0.06 -0.01 -0.02 -0.14 0.02 0.00 0.01 0.11 3 6 -0.01 -0.04 -0.01 0.05 -0.17 0.01 0.00 0.01 0.11 4 6 0.00 -0.23 0.01 0.07 0.07 -0.02 0.00 0.00 -0.13 5 6 0.01 -0.17 -0.01 0.01 0.10 0.01 0.00 -0.01 0.07 6 6 0.18 -0.19 0.00 -0.08 0.05 -0.03 0.01 -0.01 -0.11 7 6 0.20 -0.01 0.01 -0.08 -0.18 0.03 0.00 0.01 0.10 8 1 0.33 0.06 0.03 -0.21 -0.26 0.01 0.02 0.01 0.01 9 1 0.35 -0.29 0.01 -0.25 0.15 -0.07 0.02 -0.01 -0.31 10 6 -0.08 0.25 -0.01 0.03 -0.06 0.02 0.00 0.00 0.12 11 8 0.20 0.19 0.00 -0.06 -0.04 0.01 0.00 0.01 0.03 12 1 0.15 -0.13 0.02 -0.04 0.08 -0.14 0.01 0.01 -0.80 13 8 -0.36 0.11 0.00 0.06 -0.05 0.00 -0.01 0.00 -0.01 14 1 -0.08 -0.28 0.02 0.21 0.15 -0.04 -0.01 -0.01 -0.33 15 1 -0.14 0.04 -0.01 0.20 -0.25 -0.01 -0.01 0.02 0.03 16 9 -0.06 0.02 -0.07 -0.16 0.26 -0.28 -0.02 0.10 0.07 17 9 -0.04 0.05 0.11 0.16 0.17 0.31 -0.05 -0.13 0.03 18 9 -0.05 -0.12 -0.03 0.02 -0.30 -0.04 0.07 0.02 -0.14 16 17 18 A A A Frequencies -- 626.0878 647.6233 655.0837 Red. masses -- 1.4823 7.1441 5.3367 Frc consts -- 0.3423 1.7654 1.3493 IR Inten -- 31.0563 0.2420 17.4908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.11 0.00 0.01 2 6 0.00 0.00 0.11 0.00 0.12 0.00 -0.17 0.01 -0.01 3 6 0.00 0.00 0.00 0.29 0.22 0.00 -0.05 0.12 0.00 4 6 0.00 0.00 0.00 0.28 -0.22 0.00 -0.03 0.11 0.00 5 6 0.00 0.00 0.11 0.00 -0.13 0.00 0.17 -0.01 0.00 6 6 0.00 0.00 -0.01 -0.29 -0.22 0.00 -0.01 -0.14 0.00 7 6 0.00 0.00 0.00 -0.29 0.22 0.00 -0.03 -0.12 0.00 8 1 0.00 0.00 -0.20 -0.17 0.28 0.01 0.12 -0.04 0.01 9 1 0.00 0.00 -0.22 -0.18 -0.28 0.00 -0.16 -0.06 0.00 10 6 0.00 0.00 -0.05 0.01 0.00 0.00 0.21 -0.01 0.00 11 8 0.00 0.00 -0.05 -0.01 -0.02 0.00 -0.02 0.21 0.00 12 1 -0.01 0.00 0.88 0.00 0.01 0.01 0.07 0.76 0.02 13 8 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.12 -0.22 0.00 14 1 0.00 0.00 -0.21 0.17 -0.28 0.00 -0.21 0.01 0.00 15 1 0.00 0.00 -0.22 0.18 0.28 -0.01 0.06 0.05 0.00 16 9 -0.01 0.04 0.01 -0.01 0.03 -0.02 0.05 0.08 -0.05 17 9 -0.02 -0.04 0.01 0.01 0.03 0.02 0.04 -0.09 -0.06 18 9 0.03 0.00 -0.05 0.00 -0.01 0.00 0.04 0.00 0.11 19 20 21 A A A Frequencies -- 723.5472 738.3320 785.3729 Red. masses -- 3.1680 7.6636 4.6239 Frc consts -- 0.9772 2.4614 1.6804 IR Inten -- 66.2221 40.8058 38.2389 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.23 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 -0.21 0.08 0.00 0.01 0.01 0.00 0.27 3 6 0.00 0.00 0.09 -0.12 -0.07 0.00 0.00 -0.01 -0.12 4 6 0.00 0.00 -0.13 -0.11 -0.03 0.00 0.00 -0.01 0.06 5 6 0.00 0.00 0.09 -0.01 0.00 0.00 0.00 0.00 -0.26 6 6 0.00 0.00 -0.14 -0.11 0.02 0.00 0.00 0.01 0.04 7 6 0.00 0.00 0.09 -0.11 0.07 0.00 0.00 0.01 -0.12 8 1 0.00 0.00 0.51 -0.23 0.00 -0.03 -0.01 0.01 -0.01 9 1 0.00 0.00 0.04 -0.13 0.03 -0.03 0.00 0.01 0.57 10 6 0.00 0.00 0.25 0.19 -0.04 -0.01 0.00 0.00 0.35 11 8 0.00 0.00 -0.10 0.05 0.18 0.00 0.00 0.01 -0.09 12 1 -0.01 0.00 0.57 0.12 0.62 -0.02 0.00 0.03 0.23 13 8 0.00 0.00 -0.08 0.00 -0.18 0.00 0.00 -0.01 -0.10 14 1 0.00 0.00 0.02 -0.15 -0.05 -0.03 0.00 -0.01 0.55 15 1 0.00 0.00 0.48 -0.24 0.01 -0.02 -0.01 -0.01 -0.02 16 9 0.01 -0.03 0.00 0.00 -0.23 0.13 -0.02 0.03 0.00 17 9 0.02 0.03 0.00 0.00 0.23 0.14 -0.02 -0.03 0.00 18 9 -0.03 0.00 0.03 -0.01 0.01 -0.27 0.04 0.00 -0.05 22 23 24 A A A Frequencies -- 813.4502 866.2191 881.7017 Red. masses -- 6.5912 1.2687 1.7490 Frc consts -- 2.5697 0.5609 0.8011 IR Inten -- 7.4333 1.0753 25.7951 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.15 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.10 3 6 0.04 0.27 -0.01 0.00 0.00 0.06 0.00 0.00 -0.11 4 6 -0.01 0.26 0.01 0.00 0.00 0.05 0.00 0.00 -0.08 5 6 0.13 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.13 6 6 -0.01 -0.26 0.01 0.00 0.00 -0.08 0.00 0.00 -0.05 7 6 0.04 -0.27 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.06 8 1 0.28 -0.15 -0.02 0.00 0.01 0.61 0.00 0.01 0.38 9 1 -0.23 -0.15 0.02 -0.01 0.00 0.54 0.00 0.00 0.28 10 6 -0.11 0.05 0.01 0.00 0.00 -0.03 0.00 0.00 -0.11 11 8 -0.06 -0.14 0.00 0.00 0.00 0.01 0.00 0.00 0.02 12 1 -0.11 -0.43 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 13 8 -0.03 0.13 0.00 0.00 0.00 0.01 0.00 0.00 0.03 14 1 -0.23 0.15 0.02 0.01 0.00 -0.37 -0.01 0.00 0.47 15 1 0.28 0.14 -0.02 0.00 0.01 -0.43 0.00 -0.01 0.70 16 9 0.03 -0.13 0.07 0.00 0.00 0.00 -0.01 0.01 0.00 17 9 0.03 0.12 0.07 0.00 0.00 0.00 -0.01 -0.01 0.00 18 9 0.03 0.00 -0.15 0.00 0.00 -0.01 0.02 0.00 -0.03 25 26 27 A A A Frequencies -- 984.8775 997.0097 1036.7695 Red. masses -- 1.3372 1.3163 3.7586 Frc consts -- 0.7642 0.7709 2.3804 IR Inten -- 0.1733 0.0309 40.3646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.11 0.00 0.01 3 6 0.00 0.00 -0.03 0.00 0.00 0.10 0.04 0.21 -0.01 4 6 0.00 0.00 0.04 0.00 0.00 -0.12 0.06 -0.24 0.01 5 6 0.00 0.00 0.02 0.00 0.00 0.03 -0.06 0.00 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.02 0.06 0.25 0.01 7 6 0.00 0.00 0.11 0.00 0.00 0.02 0.03 -0.21 -0.01 8 1 -0.01 -0.02 -0.64 -0.01 -0.01 -0.15 -0.23 -0.36 0.03 9 1 -0.01 0.01 0.71 -0.01 0.01 0.18 -0.18 0.40 -0.03 10 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 -0.02 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 14 1 0.00 0.00 -0.17 -0.01 -0.01 0.75 -0.21 -0.41 -0.03 15 1 0.00 0.00 0.14 -0.01 0.02 -0.59 -0.19 0.35 0.03 16 9 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 17 9 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 18 9 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 28 29 30 A A A Frequencies -- 1090.0207 1121.8832 1140.8352 Red. masses -- 4.5986 3.2826 1.6876 Frc consts -- 3.2192 2.4343 1.2941 IR Inten -- 79.9348 162.8545 12.1223 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.01 -0.01 0.04 0.06 0.00 -0.01 0.08 0.00 2 6 0.32 -0.01 0.00 0.02 0.04 0.00 0.00 0.05 0.00 3 6 0.05 0.15 0.00 -0.12 -0.07 0.00 -0.04 0.00 0.00 4 6 -0.11 0.07 0.00 0.06 -0.09 0.00 0.07 -0.01 0.00 5 6 -0.06 0.00 0.00 0.22 0.05 0.00 -0.11 0.04 0.00 6 6 -0.11 -0.06 0.00 -0.03 0.01 0.00 -0.08 -0.04 0.00 7 6 0.04 -0.14 0.00 -0.01 0.01 0.00 0.09 -0.06 0.00 8 1 -0.33 -0.37 0.02 0.07 0.05 0.00 0.48 0.15 -0.01 9 1 -0.31 0.05 -0.02 -0.53 0.31 -0.01 -0.31 0.08 0.00 10 6 0.00 -0.02 0.00 0.14 0.14 0.00 -0.03 -0.04 0.00 11 8 0.02 0.02 0.00 -0.08 -0.19 0.00 0.02 0.05 0.00 12 1 0.02 0.01 0.00 -0.01 0.25 0.00 0.02 -0.02 0.00 13 8 0.01 -0.01 0.00 -0.07 0.08 0.00 0.03 -0.03 0.00 14 1 -0.38 -0.07 -0.02 0.02 -0.13 -0.01 0.60 0.30 0.01 15 1 -0.27 0.36 0.02 -0.56 0.18 0.01 -0.33 0.17 0.01 16 9 -0.07 0.08 -0.04 0.00 -0.01 0.00 0.01 -0.03 0.01 17 9 -0.07 -0.07 -0.04 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 18 9 -0.07 0.00 0.09 -0.01 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1190.5973 1206.2046 1216.1384 Red. masses -- 10.5643 1.3796 5.7540 Frc consts -- 8.8231 1.1826 5.0140 IR Inten -- 251.6113 130.0049 190.3111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.81 -0.01 -0.03 -0.03 0.01 0.56 0.01 2 6 0.02 0.00 -0.10 -0.01 0.00 0.01 0.00 0.06 0.00 3 6 -0.01 0.01 0.02 -0.01 0.04 0.00 0.09 -0.04 0.00 4 6 0.01 0.02 0.01 0.01 0.01 0.00 -0.04 0.00 0.00 5 6 -0.01 0.00 0.00 -0.09 0.01 0.00 -0.03 0.02 0.00 6 6 0.02 -0.02 0.01 0.04 -0.02 0.00 0.03 -0.01 0.00 7 6 -0.01 -0.01 0.02 -0.02 -0.04 0.00 -0.07 -0.05 0.00 8 1 -0.21 -0.12 -0.08 -0.28 -0.19 0.01 -0.34 -0.19 -0.02 9 1 0.17 -0.11 -0.01 0.49 -0.29 0.01 0.29 -0.16 0.00 10 6 0.00 0.00 0.00 0.06 0.04 0.00 0.01 0.00 0.00 11 8 0.00 -0.01 0.00 0.01 -0.08 0.00 0.00 -0.02 0.00 12 1 0.01 0.04 0.00 0.10 0.51 0.00 0.03 0.17 0.00 13 8 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 14 1 0.17 0.11 -0.02 0.37 0.22 0.01 -0.26 -0.13 0.00 15 1 -0.20 0.13 -0.07 -0.21 0.17 0.00 0.42 -0.23 0.01 16 9 -0.04 0.08 -0.10 0.00 0.00 0.00 0.06 -0.14 0.05 17 9 -0.05 -0.08 -0.10 0.01 0.01 0.01 -0.06 -0.14 -0.06 18 9 0.10 0.01 -0.27 0.00 0.00 0.01 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1227.3725 1340.3414 1345.4328 Red. masses -- 1.5016 3.5531 1.4792 Frc consts -- 1.3328 3.7609 1.5776 IR Inten -- 104.9844 344.3011 44.3520 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.36 -0.02 0.01 0.10 0.02 0.00 2 6 -0.01 0.00 0.00 -0.23 0.07 0.01 -0.07 -0.10 0.00 3 6 0.06 0.00 0.00 -0.07 0.04 0.00 0.01 -0.01 0.00 4 6 -0.05 -0.03 0.00 0.01 -0.07 0.00 0.06 0.00 0.00 5 6 -0.12 0.02 0.00 0.00 -0.06 0.00 0.01 0.09 0.00 6 6 -0.05 0.01 0.00 0.09 0.04 0.00 -0.02 0.03 0.00 7 6 0.07 -0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.02 0.00 8 1 0.47 0.22 -0.01 -0.02 0.00 0.00 0.47 0.28 -0.01 9 1 -0.18 0.09 0.00 -0.05 0.13 0.00 0.49 -0.27 0.01 10 6 0.04 0.03 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 11 8 0.02 -0.08 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 12 1 0.11 0.56 0.00 -0.03 -0.14 0.00 -0.02 -0.08 0.00 13 8 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 14 1 -0.28 -0.15 0.00 0.52 0.22 0.01 -0.33 -0.23 -0.01 15 1 0.42 -0.21 -0.01 0.55 -0.33 0.00 -0.36 0.21 0.01 16 9 -0.01 0.01 -0.01 -0.04 0.04 -0.02 -0.01 0.01 -0.01 17 9 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.01 -0.01 -0.01 18 9 0.00 0.00 -0.01 -0.03 0.00 0.03 -0.01 0.00 0.01 37 38 39 A A A Frequencies -- 1367.5937 1397.6787 1454.2123 Red. masses -- 9.7945 2.8490 3.0893 Frc consts -- 10.7931 3.2792 3.8492 IR Inten -- 0.9805 75.3288 42.5376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.14 0.00 -0.05 0.00 0.00 0.01 -0.06 0.00 2 6 0.02 0.41 0.00 0.03 -0.01 0.00 -0.01 0.18 0.00 3 6 0.27 -0.19 0.00 -0.01 0.04 0.00 -0.17 -0.04 0.00 4 6 -0.27 -0.18 0.00 -0.02 -0.02 0.00 0.17 -0.04 0.00 5 6 -0.02 0.44 0.00 -0.13 0.00 0.00 0.02 0.18 0.00 6 6 0.25 -0.19 0.00 -0.08 0.02 0.00 -0.15 -0.05 0.00 7 6 -0.25 -0.19 0.00 0.08 -0.02 0.00 0.16 -0.03 0.00 8 1 0.21 0.06 0.00 0.04 -0.04 0.00 -0.36 -0.35 0.01 9 1 -0.08 -0.01 0.00 0.22 -0.15 0.00 0.26 -0.32 0.00 10 6 0.02 0.02 0.00 0.26 0.20 0.00 -0.06 -0.04 0.00 11 8 -0.04 0.02 0.00 -0.10 -0.01 0.00 0.01 0.01 0.00 12 1 -0.08 -0.31 0.00 -0.21 -0.82 0.00 0.01 0.06 0.00 13 8 0.04 -0.05 0.00 0.00 -0.08 0.00 0.02 -0.01 0.00 14 1 0.07 0.01 0.00 0.03 0.02 0.00 -0.29 -0.33 0.00 15 1 -0.19 0.08 0.00 0.19 -0.08 0.00 0.29 -0.34 -0.01 16 9 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 9 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 9 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1560.7851 1634.2130 1677.2874 Red. masses -- 2.5643 7.2010 5.7992 Frc consts -- 3.6804 11.3309 9.6124 IR Inten -- 13.5411 6.9807 1.1858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 2 6 0.16 0.00 0.00 0.00 0.39 0.00 -0.22 -0.01 0.00 3 6 -0.09 0.10 0.00 0.11 -0.23 0.00 0.29 -0.08 0.00 4 6 -0.10 -0.10 0.00 0.10 0.22 0.00 -0.29 -0.08 0.00 5 6 0.17 0.00 0.00 -0.01 -0.38 0.00 0.19 0.01 0.00 6 6 -0.11 0.10 0.00 -0.13 0.23 0.00 -0.27 0.07 0.00 7 6 -0.09 -0.10 0.00 -0.09 -0.23 0.00 0.29 0.09 0.00 8 1 0.42 0.17 0.00 0.32 -0.02 0.00 -0.30 -0.26 0.00 9 1 0.43 -0.20 0.01 0.35 -0.03 0.01 0.24 -0.25 0.00 10 6 -0.04 -0.03 0.00 0.06 -0.02 0.00 -0.03 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.04 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 13 8 -0.01 0.02 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 14 1 0.42 0.18 0.01 -0.30 0.01 0.00 0.26 0.25 0.00 15 1 0.42 -0.19 0.00 -0.35 0.02 0.00 -0.28 0.27 0.00 16 9 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 9 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 9 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1825.5554 3220.9152 3223.0160 Red. masses -- 9.9769 1.0887 1.0889 Frc consts -- 19.5900 6.6547 6.6642 IR Inten -- 288.9661 0.9155 1.4583 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 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 -0.04 -0.06 0.00 -0.01 -0.01 0.00 4 6 0.00 0.03 0.00 -0.02 0.04 0.00 0.00 0.01 0.00 5 6 0.06 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.00 0.00 -0.01 0.00 0.02 0.03 0.00 7 6 -0.02 -0.02 0.00 -0.01 0.01 0.00 0.04 -0.07 0.00 8 1 0.03 0.01 0.00 0.09 -0.16 0.00 -0.43 0.76 -0.01 9 1 0.03 0.03 0.00 0.05 0.09 0.00 -0.22 -0.37 0.00 10 6 -0.42 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.24 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.01 0.00 0.25 -0.44 0.00 0.04 -0.08 0.00 15 1 -0.04 0.01 0.00 0.42 0.71 0.01 0.10 0.16 0.00 16 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3235.3963 3239.9102 3699.0221 Red. masses -- 1.0942 1.0942 1.0642 Frc consts -- 6.7486 6.7675 8.5793 IR Inten -- 2.0328 1.2266 81.1045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.04 0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.02 -0.03 0.00 -0.22 0.38 -0.01 0.00 0.00 0.00 9 1 -0.07 -0.11 0.00 0.45 0.76 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 -0.14 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.43 -0.73 0.00 0.05 -0.09 0.00 0.00 0.00 0.00 15 1 -0.26 -0.43 -0.01 -0.04 -0.07 0.00 0.00 0.00 0.00 16 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 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 9 and mass 18.99840 Atom 17 has atomic number 9 and mass 18.99840 Atom 18 has atomic number 9 and mass 18.99840 Molecular mass: 190.02416 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 788.337273 4853.240295 5321.544659 X 0.999991 0.004184 0.000234 Y -0.004184 0.999991 0.000132 Z -0.000233 -0.000133 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10987 0.01785 0.01628 Rotational constants (GHZ): 2.28930 0.37186 0.33914 Zero-point vibrational energy 316687.2 (Joules/Mol) 75.69005 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.24 100.26 102.97 202.06 276.39 (Kelvin) 344.08 376.47 510.29 567.09 599.53 674.96 696.92 728.14 830.03 835.42 900.80 931.78 942.52 1041.02 1062.29 1129.98 1170.37 1246.29 1268.57 1417.02 1434.47 1491.68 1568.29 1614.14 1641.41 1713.00 1735.46 1749.75 1765.91 1928.45 1935.78 1967.66 2010.95 2092.28 2245.62 2351.27 2413.24 2626.56 4634.17 4637.20 4655.01 4661.50 5322.06 Zero-point correction= 0.120620 (Hartree/Particle) Thermal correction to Energy= 0.131344 Thermal correction to Enthalpy= 0.132288 Thermal correction to Gibbs Free Energy= 0.082014 Sum of electronic and zero-point Energies= -757.737451 Sum of electronic and thermal Energies= -757.726727 Sum of electronic and thermal Enthalpies= -757.725783 Sum of electronic and thermal Free Energies= -757.776057 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.420 39.839 105.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.632 Rotational 0.889 2.981 31.388 Vibrational 80.642 33.877 32.790 Vibration 1 0.593 1.986 6.817 Vibration 2 0.598 1.969 4.162 Vibration 3 0.598 1.968 4.110 Vibration 4 0.615 1.913 2.798 Vibration 5 0.634 1.851 2.207 Vibration 6 0.657 1.781 1.809 Vibration 7 0.669 1.743 1.651 Vibration 8 0.731 1.566 1.145 Vibration 9 0.761 1.483 0.984 Vibration 10 0.780 1.434 0.903 Vibration 11 0.826 1.319 0.740 Vibration 12 0.841 1.285 0.698 Vibration 13 0.861 1.237 0.643 Vibration 14 0.933 1.081 0.491 Vibration 15 0.937 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.188822D-37 -37.723946 -86.862597 Total V=0 0.571716D+18 17.757181 40.887420 Vib (Bot) 0.113540D-51 -51.944852 -119.607442 Vib (Bot) 1 0.113580D+02 1.055302 2.429922 Vib (Bot) 2 0.295982D+01 0.471265 1.085128 Vib (Bot) 3 0.288126D+01 0.459582 1.058226 Vib (Bot) 4 0.144769D+01 0.160676 0.369970 Vib (Bot) 5 0.104107D+01 0.017480 0.040249 Vib (Bot) 6 0.820242D+00 -0.086058 -0.198156 Vib (Bot) 7 0.741702D+00 -0.129771 -0.298808 Vib (Bot) 8 0.518618D+00 -0.285152 -0.656587 Vib (Bot) 9 0.454131D+00 -0.342819 -0.789369 Vib (Bot) 10 0.422452D+00 -0.374223 -0.861679 Vib (Bot) 11 0.359822D+00 -0.443912 -1.022146 Vib (Bot) 12 0.343976D+00 -0.463472 -1.067183 Vib (Bot) 13 0.322996D+00 -0.490803 -1.130115 Vib (Bot) 14 0.264958D+00 -0.576823 -1.328183 Vib (Bot) 15 0.262266D+00 -0.581258 -1.338397 Vib (V=0) 0.343776D+04 3.536275 8.142574 Vib (V=0) 1 0.118690D+02 1.074414 2.473929 Vib (V=0) 2 0.350175D+01 0.544286 1.253264 Vib (V=0) 3 0.342432D+01 0.534574 1.230902 Vib (V=0) 4 0.203160D+01 0.307839 0.708826 Vib (V=0) 5 0.165491D+01 0.218775 0.503749 Vib (V=0) 6 0.146062D+01 0.164538 0.378863 Vib (V=0) 7 0.139450D+01 0.144417 0.332533 Vib (V=0) 8 0.122039D+01 0.086499 0.199172 Vib (V=0) 9 0.117545D+01 0.070205 0.161653 Vib (V=0) 10 0.115457D+01 0.062421 0.143731 Vib (V=0) 11 0.111601D+01 0.047669 0.109762 Vib (V=0) 12 0.110689D+01 0.044106 0.101557 Vib (V=0) 13 0.109525D+01 0.039515 0.090986 Vib (V=0) 14 0.106586D+01 0.027702 0.063786 Vib (V=0) 15 0.106461D+01 0.027190 0.062608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.102960D+09 8.012668 18.449851 Rotational 0.161524D+07 6.208237 14.294994 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004859 0.000022102 -0.000006121 2 6 -0.000009244 -0.000000965 0.000005418 3 6 0.000005172 -0.000000387 0.000001989 4 6 0.000001061 0.000001496 -0.000003712 5 6 -0.000005300 0.000001995 -0.000003377 6 6 0.000005530 -0.000001347 0.000007009 7 6 0.000002157 -0.000002144 -0.000006215 8 1 -0.000000393 -0.000002189 0.000000631 9 1 -0.000000530 -0.000000877 0.000000144 10 6 -0.000011542 0.000001086 0.000009361 11 8 0.000011446 0.000001454 -0.000005071 12 1 0.000000508 0.000001781 -0.000000112 13 8 0.000003939 0.000003022 -0.000001535 14 1 0.000000187 0.000002543 -0.000000097 15 1 -0.000001810 0.000001694 -0.000001067 16 9 0.000005445 -0.000008715 0.000003710 17 9 -0.000009261 -0.000004315 0.000001989 18 9 -0.000002223 -0.000016235 -0.000002944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022102 RMS 0.000005810 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014502 RMS 0.000002844 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 --- 0.00021 0.00467 0.01544 0.01679 0.01776 Eigenvalues --- 0.02027 0.02113 0.02173 0.02404 0.02629 Eigenvalues --- 0.02742 0.02787 0.06621 0.11419 0.11687 Eigenvalues --- 0.12033 0.12847 0.12901 0.13642 0.15472 Eigenvalues --- 0.18358 0.19210 0.19781 0.19988 0.20847 Eigenvalues --- 0.23059 0.24290 0.25592 0.25884 0.26492 Eigenvalues --- 0.29747 0.35696 0.36116 0.36684 0.36728 Eigenvalues --- 0.36977 0.37244 0.37652 0.40307 0.42123 Eigenvalues --- 0.42561 0.44479 0.47150 0.47505 0.49930 Eigenvalues --- 0.51673 0.52107 0.87580 Angle between quadratic step and forces= 84.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019993 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84796 0.00000 0.00000 0.00001 0.00001 2.84797 R2 2.55247 -0.00001 0.00000 -0.00003 -0.00003 2.55244 R3 2.55240 -0.00001 0.00000 -0.00003 -0.00003 2.55237 R4 2.55646 0.00001 0.00000 0.00005 0.00005 2.55651 R5 2.64287 0.00000 0.00000 0.00002 0.00002 2.64289 R6 2.64075 0.00000 0.00000 -0.00002 -0.00002 2.64073 R7 2.62762 0.00000 0.00000 -0.00001 -0.00001 2.62761 R8 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R9 2.64722 0.00000 0.00000 0.00001 0.00001 2.64723 R10 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R11 2.64739 0.00000 0.00000 -0.00002 -0.00002 2.64737 R12 2.81451 0.00000 0.00000 0.00001 0.00001 2.81453 R13 2.63118 0.00000 0.00000 0.00002 0.00002 2.63120 R14 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R15 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R16 2.56350 -0.00001 0.00000 -0.00003 -0.00003 2.56346 R17 2.29407 0.00000 0.00000 0.00000 0.00000 2.29408 R18 1.84288 0.00000 0.00000 0.00000 0.00000 1.84288 A1 1.95252 0.00000 0.00000 0.00002 0.00002 1.95253 A2 1.95095 0.00000 0.00000 0.00001 0.00001 1.95096 A3 1.94356 0.00000 0.00000 -0.00003 -0.00003 1.94353 A4 1.87779 0.00000 0.00000 0.00001 0.00001 1.87780 A5 1.86759 0.00000 0.00000 -0.00001 -0.00001 1.86758 A6 1.86677 0.00000 0.00000 0.00000 0.00000 1.86677 A7 2.08944 0.00000 0.00000 -0.00004 -0.00004 2.08941 A8 2.09193 0.00000 0.00000 0.00003 0.00003 2.09196 A9 2.10094 0.00000 0.00000 0.00001 0.00001 2.10095 A10 2.08958 0.00000 0.00000 -0.00001 -0.00001 2.08958 A11 2.09334 0.00000 0.00000 -0.00001 -0.00001 2.09334 A12 2.10024 0.00000 0.00000 0.00001 0.00001 2.10025 A13 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A14 2.11323 0.00000 0.00000 0.00001 0.00001 2.11324 A15 2.07283 0.00000 0.00000 -0.00001 -0.00001 2.07282 A16 2.09314 0.00000 0.00000 0.00000 0.00000 2.09315 A17 2.05677 0.00000 0.00000 -0.00001 -0.00001 2.05677 A18 2.13326 0.00000 0.00000 0.00000 0.00000 2.13327 A19 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A20 2.09102 0.00000 0.00000 0.00001 0.00001 2.09103 A21 2.09896 0.00000 0.00000 -0.00001 -0.00001 2.09894 A22 2.09237 0.00000 0.00000 -0.00001 -0.00001 2.09237 A23 2.09210 0.00000 0.00000 0.00000 0.00000 2.09211 A24 2.09868 0.00000 0.00000 0.00000 0.00000 2.09869 A25 1.97121 0.00000 0.00000 0.00000 0.00000 1.97121 A26 2.17724 0.00000 0.00000 -0.00002 -0.00002 2.17723 A27 2.13473 0.00000 0.00000 0.00002 0.00002 2.13474 A28 1.84700 0.00000 0.00000 0.00002 0.00002 1.84702 D1 -2.67642 0.00000 0.00000 -0.00049 -0.00049 -2.67691 D2 0.50993 0.00000 0.00000 -0.00047 -0.00047 0.50945 D3 -0.56919 0.00000 0.00000 -0.00046 -0.00046 -0.56966 D4 2.61715 0.00000 0.00000 -0.00044 -0.00044 2.61671 D5 1.51773 0.00000 0.00000 -0.00047 -0.00047 1.51726 D6 -1.57911 0.00000 0.00000 -0.00045 -0.00045 -1.57956 D7 -3.09512 0.00000 0.00000 0.00002 0.00002 -3.09510 D8 0.05394 0.00000 0.00000 0.00003 0.00003 0.05397 D9 0.00148 0.00000 0.00000 0.00000 0.00000 0.00149 D10 -3.13264 0.00000 0.00000 0.00001 0.00001 -3.13263 D11 3.09534 0.00000 0.00000 -0.00002 -0.00002 3.09532 D12 -0.05392 0.00000 0.00000 -0.00002 -0.00002 -0.05394 D13 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D14 3.13272 0.00000 0.00000 0.00000 0.00000 3.13272 D15 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00006 D16 -3.13867 0.00000 0.00000 -0.00001 -0.00001 -3.13868 D17 3.13416 0.00000 0.00000 -0.00001 -0.00001 3.13415 D18 -0.00458 0.00000 0.00000 -0.00001 -0.00001 -0.00459 D19 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D20 -3.14089 0.00000 0.00000 -0.00002 -0.00002 -3.14091 D21 3.13692 0.00000 0.00000 0.00001 0.00001 3.13692 D22 -0.00210 0.00000 0.00000 -0.00001 -0.00001 -0.00211 D23 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D24 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D25 3.14105 0.00000 0.00000 0.00002 0.00002 3.14108 D26 0.00220 0.00000 0.00000 0.00002 0.00002 0.00222 D27 3.14099 0.00000 0.00000 -0.00002 -0.00002 3.14097 D28 -0.00109 0.00000 0.00000 -0.00002 -0.00002 -0.00110 D29 0.00204 0.00000 0.00000 -0.00003 -0.00003 0.00201 D30 -3.14004 0.00000 0.00000 -0.00004 -0.00004 -3.14007 D31 -0.00062 0.00000 0.00000 -0.00001 -0.00001 -0.00063 D32 -3.13452 0.00000 0.00000 0.00000 0.00000 -3.13452 D33 3.13823 0.00000 0.00000 -0.00001 -0.00001 3.13822 D34 0.00433 0.00000 0.00000 0.00000 0.00000 0.00432 D35 3.14097 0.00000 0.00000 -0.00001 -0.00001 3.14096 D36 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001004 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-1.467801D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 -DE/DX = 0.0 ! ! R2 R(1,16) 1.3507 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3507 -DE/DX = 0.0 ! ! R4 R(1,18) 1.3528 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3985 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3974 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3905 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0848 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0847 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4009 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4894 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3924 -DE/DX = 0.0 ! ! R14 R(6,9) 1.084 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0847 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3565 -DE/DX = 0.0 ! ! R17 R(10,13) 1.214 -DE/DX = 0.0 ! ! R18 R(11,12) 0.9752 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.871 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.7812 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.358 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.5895 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.0051 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.9582 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.7163 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.8587 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.3749 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.7243 -DE/DX = 0.0 ! ! A11 A(2,3,15) 119.9397 -DE/DX = 0.0 ! ! A12 A(4,3,15) 120.3346 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1564 -DE/DX = 0.0 ! ! A14 A(3,4,14) 121.0791 -DE/DX = 0.0 ! ! A15 A(5,4,14) 118.7643 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9284 -DE/DX = 0.0 ! ! A17 A(4,5,10) 117.8445 -DE/DX = 0.0 ! ! A18 A(6,5,10) 122.227 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9318 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.8066 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.2614 -DE/DX = 0.0 ! ! A22 A(2,7,6) 119.8841 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.8687 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.2458 -DE/DX = 0.0 ! ! A25 A(5,10,11) 112.9423 -DE/DX = 0.0 ! ! A26 A(5,10,13) 124.7469 -DE/DX = 0.0 ! ! A27 A(11,10,13) 122.3108 -DE/DX = 0.0 ! ! A28 A(10,11,12) 105.8253 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -153.3475 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 29.2166 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -32.6124 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 149.9516 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 86.9597 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -90.4762 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.3375 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 3.0905 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.085 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) -179.487 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.3498 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -3.0893 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.069 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.4919 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0037 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -179.8325 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) 179.574 -DE/DX = 0.0 ! ! D18 D(15,3,4,14) -0.2622 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1078 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -179.96 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) 179.7321 -DE/DX = 0.0 ! ! D22 D(14,4,5,10) -0.1201 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1237 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.7197 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 179.9692 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.1258 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 179.9655 -DE/DX = 0.0 ! ! D28 D(4,5,10,13) -0.0622 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) 0.1169 -DE/DX = 0.0 ! ! D30 D(6,5,10,13) -179.9108 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0356 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.5948 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.8071 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.2478 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) 179.9642 -DE/DX = 0.0 ! ! D36 D(13,10,11,12) -0.0088 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C8H5F3O2\BESSELMAN\23-May-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C8H8O2 4'-trifluoromethylbenzoic acid\\0,1\C,0.0000242469,-0.007 3161375,0.0579508088\C,0.0000540563,0.0154704907,1.5648529104\C,1.2146 572352,0.0166345337,2.2581590704\C,1.2150947147,-0.0184495554,3.648193 2577\C,0.004206203,-0.0548941506,4.3516105775\C,-1.2101868969,-0.05371 7483,3.6531266084\C,-1.2110248001,-0.0189311628,2.2612026304\H,-2.1483 597447,-0.0112276444,1.715424267\H,-2.1460698339,-0.0773552862,4.19953 2633\C,0.0647332459,-0.0905970167,5.8393278325\O,-1.1618408325,-0.1234 583298,6.4178178413\H,-1.0017944542,-0.1452890187,7.3795573383\O,1.089 412154,-0.0915477348,6.4902937779\H,2.1441104268,-0.0155890471,4.20809 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BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 14 minutes 54.7 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 06:26:56 2019.