Gaussian 16 GINC-CIBELES2-206 LAMSABHI Optimization 9Agua-BF3 CONF2 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8401,-1.6865,-.4268;2.1272,-2.1758,-.5854;-.0969,-2.6997,-.6479;.6773,-1.1711,.8602;.6168,-.6266,-1.4601;-.2778,-.0579,-1.3979;1.394,.0465,-1.541;-2.7762,1.5585,1.4379;2.5815,.5451,1.3709;-2.1439,-2.3969,-.7599;2.4929,1.059,-1.5827;2.6439,1.236,-.6172;-1.4061,.798,-1.3607;-1.0247,1.6976,-1.5044;3.2917,.6192,-1.8944;-1.6989,.8261,-.4197;2.6933,1.4444,1.0461;1.8244,1.8706,1.2084;-1.9642,1.0631,1.289;-2.1268,.1546,1.6537;-3.0488,-2.1768,-.5087;-3.197,-1.3117,-.9049;-.1918,3.2406,-1.4027;.6549,3.0493,-1.8195;-.0053,3.1681,-.4457;-2.4449,-1.4329,2.0718;-2.7134,-1.7578,1.1852;-1.5719,-1.8149,2.2095;.2532,2.6511,1.2907;.1663,3.325,1.9725;-.514,2.0505,1.4094; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212139/Gau-23607.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212139/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 18 19 19 20 21 21 23 23 25 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 29 20 31 26 22 27 24 25 29 27 28 30 31 1.3861 1.3977 1.3959 1.497 1.0619 1.0313 1.4167 1.4948 0.9628 0.9627 0.9646 0.9931 0.9637 1.677 0.9877 0.9859 1.7564 1.7454 0.9814 1.7563 0.9923 1.7586 1.6722 0.963 1.7768 0.9629 0.9777 1.8302 0.9817 0.9628 0.9625 0.9815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 18 25 25 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 25 30 31 30 31 31 110.3951 110.1278 108.0261 109.5945 107.7043 110.9537 117.6717 113.816 106.8523 101.8511 108.0188 105.6412 103.821 106.1868 103.1558 102.4241 104.3032 101.0671 110.4504 106.0315 113.3247 105.0944 91.0245 128.6066 104.0154 97.1825 102.0861 102.5512 94.7041 103.953 98.0669 103.8832 104.2337 101.969 115.1563 115.6586 117.482 100.2061 105.7988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 11 13 13 17 19 23 21 19 5 5 11 13 13 17 19 23 21 19 6 7 12 14 16 18 20 25 27 31 6 7 12 14 16 18 20 25 27 31 13 11 17 23 19 29 26 29 26 29 13 11 17 23 19 29 26 29 26 29 10 9 1 7 1 1 1 1 1 1 10 9 1 7 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 185.0128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.3774 173.5786 174.8771 178.381 177.5728 176.7489 168.4587 174.205 178.6406 180.8465 182.2771 184.4001 191.9305 169.4223 186.5442 186.451 184.691 174.6271 168.2195 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 6 6 16 16 9 9 9 12 12 12 8 8 16 16 31 31 8 8 8 16 16 16 20 20 20 10 10 22 22 14 14 14 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 19 19 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 8 20 31 8 20 31 24 25 24 25 25 30 31 25 30 31 27 28 27 28 27 28 18 25 30 18 25 30 18 25 30 20 28 20 28 18 30 31 18 30 31 -172.1969 -46.0916 68.5557 -165.3391 -51.3917 74.7135 -44.7917 66.0225 85.4917 -163.6941 133.77 25.8377 4.9707 -102.9616 39.5338 -67.081 -72.3454 -178.9602 -174.2225 -58.1103 71.6942 79.3472 -164.5406 -34.7361 24.4255 -79.9321 132.4235 28.0659 -123.4087 108.9716 -17.0299 -18.3481 -145.9678 88.0307 93.1455 -160.6191 -22.2046 84.0307 -123.1922 -16.9568 173.3999 -81.4644 39.0509 -75.456 29.6797 150.1949 32.6148 137.7505 -101.7343 88.0765 -17.0909 -17.3103 -122.4776 92.4248 -138.8092 -25.4921 -9.7452 119.0208 -127.662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1090.0358304728 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.71D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 45 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00239 0.00277 0.00304 0.00376 0.00403 0.00459 0.00593 0.00749 0.00936 0.01052 0.01194 0.01386 0.01478 0.01654 0.02118 0.02340 0.02468 0.02586 0.03178 0.03297 0.03729 0.03913 0.04187 0.04261 0.04591 0.04934 0.05069 0.05208 0.05401 0.05811 0.05898 0.06149 0.06242 0.06378 0.06442 0.06558 0.07001 0.07116 0.07144 0.07557 0.07744 0.07965 0.08056 0.08364 0.08594 0.08707 0.09093 0.09342 0.09841 0.10230 0.11268 0.11559 0.11955 0.12203 0.13447 0.14436 0.16477 0.17364 0.22952 0.25320 0.26469 0.31085 0.31854 0.37466 0.40863 0.43161 0.44185 0.46506 0.46981 0.47705 0.48127 0.49892 0.50180 0.50603 0.51090 0.52716 0.54353 0.54601 0.54705 0.54921 0.55020 0.55141 0.55745 0.56550 0.75927 1.83051 -1.80531769e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.62769 2.65050 2.68744 2.82783 1.94454 1.93102 2.90998 2.92443 1.82385 1.83161 1.83227 1.87322 1.82496 3.28658 1.86231 1.85984 3.43706 3.37971 1.85608 3.39774 1.86775 3.35336 3.29934 1.83299 3.52447 1.84011 1.84952 3.50073 1.85312 1.83208 1.82387 1.85623 1.94581 1.91847 1.88376 1.90627 1.88929 1.91993 2.04666 1.98614 1.86071 1.73118 2.01805 1.87346 1.72647 1.94794 1.81506 1.72610 1.82489 1.75237 2.01078 1.85942 2.09982 1.66394 1.50875 2.21773 1.80720 1.60709 1.73056 1.71234 1.61235 1.80739 1.69971 1.75371 1.80449 1.65615 2.05324 1.85603 2.16825 1.84758 1.85455 3.30016 3.05152 2.92892 2.95870 3.08682 3.04472 2.95826 2.90341 2.96141 2.98805 3.22967 3.25315 3.36169 3.38030 3.09287 3.24585 3.27428 3.19254 3.05276 3.01887 -2.97795 -0.78995 1.19685 -2.89833 -0.88482 1.30318 -0.75513 1.24038 1.47833 -2.80934 2.48675 0.60644 0.24416 -1.63616 0.26127 -1.57685 -1.81528 2.62978 -2.77241 -0.82885 1.38540 1.68580 -2.65383 -0.43957 0.08441 -1.72085 2.04366 0.23840 -1.73963 2.23144 0.13246 0.01678 -2.29534 1.88888 1.42614 -3.03873 -0.59846 1.21986 -2.05875 -0.24043 2.90171 -1.67996 0.65834 -1.36982 0.33169 2.67000 0.22112 1.92264 -2.02224 2.16918 0.40308 0.36075 -1.40536 1.59336 -2.44067 -0.27943 -0.10722 2.14194 -1.98001 -0.00001 0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00004 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00007 0.00007 0.00005 -0.00011 0.00005 0.00044 -0.00020 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00026 -0.00001 0.00001 0.00016 0.00003 -0.00002 0.00029 -0.00002 0.00001 0.00031 -0.00000 -0.00008 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00003 0.00007 0.00001 -0.00000 0.00002 -0.00000 -0.00009 -0.00011 0.00010 0.00006 -0.00007 -0.00009 -0.00004 -0.00005 -0.00034 0.00005 -0.00017 0.00006 -0.00034 -0.00086 -0.00004 0.00019 0.00011 -0.00018 0.00032 -0.00001 -0.00001 0.00040 -0.00022 -0.00026 0.00001 -0.00015 -0.00037 0.00001 0.00024 -0.00024 -0.00019 -0.00011 0.00031 0.00002 -0.00002 0.00013 -0.00013 -0.00004 0.00038 0.00022 -0.00017 -0.00030 -0.00007 -0.00012 -0.00010 -0.00004 -0.00025 -0.00034 0.00007 -0.00009 -0.00024 -0.00015 -0.00001 -0.00000 -0.00019 -0.00011 -0.00027 -0.00019 -0.00024 -0.00016 -0.00020 -0.00032 -0.00018 -0.00030 0.00011 0.00016 0.00000 0.00005 0.00014 0.00014 0.00037 0.00037 0.00007 -0.00015 0.00015 0.00016 -0.00005 0.00025 -0.00027 -0.00027 -0.00061 -0.00061 0.00022 0.00032 0.00062 0.00000 0.00010 0.00040 -0.00122 -0.00127 -0.00033 -0.00039 -0.00016 -0.00021 0.00098 0.00125 0.00139 -0.00017 0.00011 0.00025 -0.00022 0.00006 0.00020 0.00004 0.00045 0.00005 0.00045 -0.00005 -0.00028 0.00008 0.00020 -0.00003 0.00033 0.00003 0.00011 0.00004 0.00000 0.00003 0.00005 -0.00013 -0.00015 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00007 0.00000 -0.00004 0.00004 -0.00010 -0.00023 0.00003 -0.00004 -0.00005 0.00003 -0.00038 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00006 -0.00002 0.00012 0.00009 0.00010 -0.00018 0.00007 0.00015 -0.00006 0.00029 -0.00006 -0.00000 0.00028 -0.00002 -0.00013 -0.00030 0.00004 -0.00005 0.00004 -0.00014 0.00022 0.00008 0.00013 -0.00050 -0.00007 0.00005 0.00003 0.00024 0.00037 -0.00005 -0.00019 0.00011 0.00010 0.00027 -0.00033 -0.00000 -0.00018 0.00025 -0.00031 -0.00046 0.00001 -0.00004 -0.00013 0.00039 0.00043 0.00009 0.00018 0.00010 0.00036 0.00061 0.00032 -0.00038 0.00019 -0.00022 -0.00015 0.00016 -0.00016 -0.00024 -0.00012 -0.00020 -0.00010 -0.00018 0.00014 0.00025 0.00026 0.00037 0.00061 0.00046 0.00047 0.00032 -0.00038 -0.00035 -0.00053 -0.00051 -0.00022 -0.00029 -0.00007 -0.00061 -0.00068 -0.00046 0.00022 0.00020 0.00013 0.00011 0.00006 -0.00026 -0.00031 0.00035 0.00003 -0.00003 -0.00006 -0.00005 0.00030 0.00031 0.00056 0.00058 0.00066 0.00042 0.00053 0.00023 -0.00001 0.00010 0.00020 -0.00004 0.00007 0.00073 0.00030 0.00063 0.00020 0.00011 0.00020 0.00007 0.00013 0.00023 0.00010 0.00001 0.00004 0.00011 0.00005 -0.00008 0.00009 0.00030 -0.00035 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00028 -0.00004 -0.00000 0.00019 0.00010 -0.00002 0.00025 0.00002 -0.00009 0.00008 0.00003 -0.00012 -0.00007 0.00003 -0.00036 0.00001 0.00002 0.00001 -0.00000 0.00005 0.00001 -0.00001 -0.00005 -0.00002 0.00003 -0.00002 0.00020 -0.00012 0.00000 0.00007 -0.00010 0.00023 -0.00040 0.00005 0.00011 0.00004 -0.00047 -0.00116 0.00000 0.00014 0.00015 -0.00032 0.00053 0.00006 0.00012 -0.00010 -0.00029 -0.00021 0.00004 0.00009 0.00000 -0.00004 0.00005 -0.00013 -0.00010 0.00016 -0.00003 0.00002 -0.00019 0.00038 -0.00044 -0.00049 0.00039 0.00018 -0.00030 0.00009 0.00036 -0.00003 0.00008 0.00006 0.00011 0.00027 0.00039 -0.00047 -0.00005 -0.00037 -0.00016 0.00016 -0.00035 -0.00035 -0.00039 -0.00039 -0.00034 -0.00034 -0.00006 -0.00006 0.00008 0.00007 0.00072 0.00061 0.00047 0.00037 -0.00023 -0.00021 -0.00016 -0.00014 -0.00015 -0.00044 0.00008 -0.00045 -0.00074 -0.00022 -0.00005 -0.00007 -0.00047 -0.00049 0.00029 0.00006 0.00031 0.00036 0.00013 0.00038 -0.00128 -0.00132 -0.00003 -0.00007 0.00040 0.00037 0.00164 0.00167 0.00192 0.00007 0.00010 0.00035 -0.00002 0.00001 0.00026 0.00077 0.00075 0.00068 0.00065 0.00005 -0.00008 0.00015 0.00033 0.00020 0.00043 2.62770 2.65055 2.68755 2.82788 1.94446 1.93111 2.91028 2.92408 1.82387 1.83157 1.83228 1.87320 1.82497 3.28686 1.86227 1.85984 3.43725 3.37981 1.85606 3.39800 1.86778 3.35326 3.29942 1.83301 3.52435 1.84005 1.84955 3.50037 1.85314 1.83210 1.82388 1.85623 1.94586 1.91848 1.88374 1.90623 1.88927 1.91996 2.04664 1.98635 1.86059 1.73118 2.01812 1.87336 1.72670 1.94754 1.81511 1.72621 1.82492 1.75190 2.00961 1.85942 2.09996 1.66408 1.50843 2.21826 1.80726 1.60720 1.73046 1.71205 1.61214 1.80743 1.69980 1.75371 1.80445 1.65619 2.05311 1.85593 2.16840 1.84755 1.85457 3.29996 3.05190 2.92847 2.95821 3.08722 3.04490 2.95797 2.90349 2.96177 2.98802 3.22975 3.25321 3.36181 3.38058 3.09327 3.24538 3.27423 3.19217 3.05261 3.01903 -2.97830 -0.79030 1.19646 -2.89872 -0.88516 1.30285 -0.75519 1.24032 1.47841 -2.80927 2.48747 0.60705 0.24463 -1.63579 0.26104 -1.57706 -1.81544 2.62964 -2.77257 -0.82929 1.38548 1.68535 -2.65456 -0.43979 0.08436 -1.72092 2.04319 0.23791 -1.73934 2.23149 0.13277 0.01714 -2.29521 1.88925 1.42486 -3.04005 -0.59849 1.21979 -2.05835 -0.24007 2.90335 -1.67829 0.66026 -1.36976 0.33179 2.67035 0.22110 1.92265 -2.02198 2.16996 0.40383 0.36142 -1.40470 1.59341 -2.44075 -0.27928 -0.10689 2.14214 -1.97958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.001793 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.976058e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 18 19 19 20 21 21 23 23 25 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 29 20 31 26 22 27 24 25 29 27 28 30 31 1.3905 1.4026 1.4221 1.4964 1.029 1.0219 1.5399 1.5475 0.9651 0.9692 0.9696 0.9913 0.9657 1.7392 0.9855 0.9842 1.8188 1.7885 0.9822 1.798 0.9884 1.7745 1.7459 0.97 1.8651 0.9737 0.9787 1.8525 0.9806 0.9695 0.9652 0.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 18 25 25 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 25 30 31 30 31 31 111.4865 109.9202 107.9314 109.2213 108.2483 110.004 117.2647 113.7977 106.6109 99.1894 115.6257 107.3414 98.9192 111.6086 103.9956 98.8982 104.5583 100.4031 115.209 106.5368 120.3109 95.3366 86.4449 127.0664 103.5447 92.0794 99.1539 98.1101 92.3811 103.5557 97.3862 100.48 103.3898 94.8902 117.6418 106.3427 124.2314 105.8585 106.258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 13 13 17 19 23 21 19 5 5 11 13 13 17 19 23 21 6 7 12 14 16 18 20 25 27 31 6 7 12 14 16 18 20 25 27 13 11 17 23 19 29 26 29 26 29 13 11 17 23 19 29 26 29 26 10 9 1 7 1 1 1 1 1 1 10 9 1 7 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 189.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.8391 167.8147 169.521 176.862 174.4497 169.496 166.3529 169.6763 171.2025 185.0465 186.3918 192.6109 193.6772 177.2086 185.9733 187.6022 182.919 174.9104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 6 6 16 16 9 9 9 12 12 12 8 8 16 16 31 31 8 8 8 16 16 16 20 20 20 10 10 22 22 14 14 14 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 19 19 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 26 26 26 26 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 8 20 31 8 20 31 24 25 24 25 25 30 31 25 30 31 27 28 27 28 27 28 18 25 30 18 25 30 18 25 30 20 28 20 28 18 30 31 18 30 -170.6242 -45.2607 68.5744 -166.0621 -50.6966 74.6668 -43.2659 71.0685 84.7021 -160.9635 142.4805 34.7464 13.9892 -93.7449 14.9699 -90.3468 -104.0079 150.6754 -158.8475 -47.4897 79.3778 96.5892 -152.053 -25.1855 4.8361 -98.5974 117.0931 13.6595 -99.6734 127.8519 7.5896 0.9617 -131.513 108.2246 81.7116 -174.1063 -34.2894 69.8927 -117.9578 -13.7758 166.2557 -96.2546 37.7203 -78.485 19.0047 152.9796 12.6694 110.1591 -115.866 124.2851 23.0948 20.6692 -80.5211 91.2927 -139.8398 -16.0102 -6.1433 122.7242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0340313695 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8401,-1.6865,-.4268;2.1272,-2.1758,-.5854;-.0969,-2.6997,-.6479;.6773,-1.1711,.8602;.6168,-.6266,-1.4601;-.2778,-.0579,-1.3979;1.394,.0465,-1.541;-2.7762,1.5585,1.4379;2.5815,.5451,1.3709;-2.1439,-2.3969,-.7599;2.4929,1.059,-1.5827;2.6439,1.2359,-.6172;-1.4061,.798,-1.3607;-1.0247,1.6976,-1.5044;3.2917,.6192,-1.8944;-1.6989,.8261,-.4197;2.6933,1.4444,1.0461;1.8244,1.8706,1.2084;-1.9642,1.063,1.289;-2.1268,.1546,1.6537;-3.0488,-2.1768,-.5087;-3.197,-1.3117,-.9049;-.1918,3.2406,-1.4027;.6549,3.0493,-1.8195;-.0053,3.1681,-.4457;-2.4449,-1.4329,2.0719;-2.7134,-1.7578,1.1852;-1.5719,-1.8149,2.2095;.2532,2.6511,1.2907;.1663,3.325,1.9725;-.514,2.0505,1.4094; 0.000000 1.386062 0.000000 1.397667 2.285799 0.000000 1.395908 2.280641 2.282678 0.000000 1.497002 2.333745 2.338172 2.384149 0.000000 2.201157 3.305987 2.752229 2.692701 1.061885 0.000000 2.133441 2.527706 3.249980 2.786029 1.031347 1.681150 0.000000 5.204296 6.487060 5.446290 4.439769 4.968440 4.110497 5.343231 0.000000 3.353240 3.381835 4.666712 2.613781 3.639729 4.025584 3.183989 5.453115 0.000000 3.085405 4.280333 2.072302 3.476608 3.353465 3.059499 4.370030 4.568996 5.960284 0.000000 3.406692 3.404722 4.659281 3.773240 2.525058 2.993016 1.494779 6.093960 2.999297 5.841228 0.000000 3.439592 3.450785 4.796117 3.441527 2.879048 3.289380 1.957153 5.805628 2.105645 6.011776 0.993143 0.000000 3.477131 4.682811 3.802178 3.626425 2.476183 1.416686 2.904794 3.207456 4.840150 3.333611 3.914010 4.140982 0.000000 4.011354 5.077612 4.575088 4.088777 2.845768 1.910751 2.928736 3.426975 4.753995 4.309571 3.575914 3.802530 0.987655 0.000000 3.671623 3.298737 4.904303 4.198602 2.982628 3.666970 2.013545 6.986146 3.342476 6.319049 0.963733 1.559237 4.731463 4.466174 0.000000 3.572079 4.865986 3.879448 3.357653 2.924928 1.938490 3.380989 2.268856 4.648397 3.271317 4.356368 4.366655 0.985908 1.546195 5.208107 0.000000 3.925080 4.010978 5.275283 3.307491 3.857700 4.130030 3.214802 5.484729 0.962707 6.435512 2.664396 1.676978 4.797497 4.515822 3.112102 4.671500 0.000000 4.036793 4.436532 5.293886 3.269397 3.849044 3.864030 3.327370 4.616858 1.535159 6.150869 2.982552 2.099326 4.264621 3.937803 3.653253 4.019406 0.981372 0.000000 4.285808 5.544648 4.625709 3.486136 4.132097 3.364506 4.507747 0.962794 4.575865 4.025146 5.302115 4.989868 2.720852 3.014754 6.160872 1.745405 4.679447 3.874556 0.000000 4.064544 5.342348 4.191095 3.201608 4.222950 3.574354 4.755359 1.561816 4.732892 3.512299 5.712552 5.393144 3.165468 3.683632 6.493476 2.221055 5.026543 4.330657 0.992280 0.000000 3.920538 5.176552 3.001114 4.095067 4.092081 3.599892 5.074200 4.220925 6.530077 0.964605 6.506485 6.638242 3.503447 4.483311 7.066886 3.293558 6.964372 6.563383 3.860668 3.310836 0.000000 4.082526 5.403280 3.406376 4.259796 3.914408 3.215097 4.829759 3.728770 6.482111 1.519145 6.201143 6.378857 2.804622 3.759580 6.841887 2.655109 6.789551 6.309288 3.460102 3.137160 0.963015 0.000000 5.127742 5.948371 5.988894 5.033852 3.951259 3.299617 3.568768 4.192547 4.759221 6.000496 3.464001 3.560522 2.728138 1.756381 4.387329 3.011266 4.188900 3.572064 3.889579 4.754911 6.189563 5.477473 0.000000 4.939749 5.566994 5.915134 4.999268 3.693557 3.271369 3.104856 4.960345 4.490124 6.214248 2.719416 2.947861 3.086483 2.178802 3.586585 3.527368 3.865485 3.453210 4.524120 5.308442 6.538172 5.889952 0.962930 0.000000 4.927707 5.755357 5.872070 4.582617 3.976898 3.374589 3.591902 3.717109 4.107541 5.970119 3.461451 3.283446 2.901229 2.079033 4.411997 2.890402 3.532569 2.786960 3.358326 4.241422 6.151075 5.519676 0.977677 1.528755 0.000000 4.135010 5.340071 3.809822 3.359265 4.743262 4.315767 5.475208 3.075794 5.446824 3.006439 6.629204 6.344252 4.223587 4.960529 7.269858 3.444924 5.977623 5.466740 2.659628 1.672222 2.752665 3.072665 6.244262 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6.036519 5.570828 0.000000 3.546572 4.879942 3.103943 3.126868 3.884924 3.353951 4.702070 3.360684 4.564595 2.133030 5.959679 5.776271 3.348063 4.261122 6.741645 2.926626 5.346839 5.145303 2.952096 2.109537 1.865068 2.234933 5.831575 5.915418 5.585502 0.980631 0.000000 2.920932 4.093409 2.929298 1.984248 3.615358 3.349673 4.252230 3.706118 3.366466 2.974311 5.340302 4.951654 3.747996 4.475697 6.066135 3.267078 4.228664 4.181357 3.020875 2.145691 3.104624 3.305264 5.714104 5.637894 5.329779 0.969496 1.530322 0.000000 5.134057 5.941211 6.115692 4.389105 4.546711 4.026910 4.217610 3.366389 3.144492 6.096260 3.952030 3.422530 3.602725 3.214528 4.822535 3.075807 2.774540 1.798009 2.744806 3.425318 5.952247 5.293677 2.812268 3.119559 1.852507 4.839970 5.167450 4.619582 0.000000 6.040288 6.811972 7.020542 5.200459 5.506331 4.987068 5.150745 3.689231 3.832802 6.972838 4.757284 4.173691 4.479063 4.070507 5.573750 3.886717 3.364001 2.403030 3.248610 3.976717 6.777827 6.135903 3.501344 3.879481 2.524850 5.470315 5.882092 5.311239 0.965150 0.000000 4.912112 5.897902 5.715280 4.102816 4.417163 3.763178 4.312276 2.410219 3.274268 5.480886 4.392430 3.912359 3.170095 3.022410 5.316247 2.440072 3.189425 2.278513 1.774520 2.498014 5.241911 4.635592 3.180294 3.569013 2.321883 4.026677 4.357706 3.946606 0.982276 1.557952 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5572,1.3065,-.1635;-1.6659,2.6705,-.4105;-2.7896,.7529,.2134;-1.0805,.64,-1.3259;-.5938,1.1181,.9659;-.2918,.1563,1.1724;.2559,1.6793,.881;.9435,-3.6973,-.4445;.8121,1.0618,-1.8464;-2.7882,-.9754,1.1547;1.6351,2.3482,.6685;1.7758,2.1213,-.2861;.3715,-1.1607,1.6162;1.2677,-.8142,1.835;1.6478,3.3112,.7404;.5286,-1.7624,.8534;1.7532,1.2913,-1.8143;2.2034,.4539,-1.568;.8321,-2.7521,-.605;-.0729,-2.6361,-.9849;-2.4956,-1.8794,1.3478;-1.6019,-1.7576,1.7046;2.8922,-.0039,1.7228;2.5825,.8983,1.5273;3.066,-.3836,.8376;-1.7213,-2.1984,-1.3583;-2.0618,-2.1932,-.4387;-1.6119,-1.257,-1.5626;2.9535,-1.0343,-.8932;3.6935,-1.4216,-1.3768;2.2475,-1.7172,-.8779; 0.5237352 0.4383140 0.3353006 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.66D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.93770390e+00 -2.57684206e+00 -4.90837070e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.003064686 0.005898068 -0.004678193 0.010118457 -0.002984399 -0.001618572 -0.008810577 -0.006214586 -0.001550431 -0.001568036 0.004407312 0.007691506 0.000015987 0.001042085 -0.001247557 0.003184345 -0.003038687 0.000655662 -0.002215292 -0.002699170 0.000836809 -0.002197944 0.001617672 0.000687689 -0.000088479 -0.003693294 0.001344392 0.005883860 -0.001593674 -0.001109392 0.000099834 0.002595257 -0.001502118 0.000559212 0.000347975 0.000315173 -0.003120492 0.000704560 -0.001174777 -0.000198077 -0.000062815 -0.000197875 0.002226772 -0.000586534 -0.001180151 -0.000215592 0.000174426 0.001086156 0.002019821 0.001598544 0.000092244 -0.002353980 0.001500952 0.000267332 0.001479730 -0.000222670 -0.000330376 -0.000340322 0.000565642 0.000324311 -0.002731046 -0.001508045 0.001670314 -0.000932221 0.003295879 -0.001766440 -0.001633969 0.001256981 -0.001182001 0.003050523 -0.000412342 -0.002215971 0.000339257 -0.000389270 0.003243945 -0.001686268 -0.000097499 0.002106713 -0.000820308 -0.001000793 -0.001460543 0.003408587 -0.001481659 0.000973320 0.001485589 0.000212402 -0.001742790 -0.000012462 0.002205920 0.002063910 -0.001882226 -0.001438238 -0.000402288 0.010118457 0.002597771 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04265528633 -1013.04266423328 -0.000008946944 -1013.04266416232 0.000000070954 -1013.04266437458 -0.000000212259 -1013.04266437563 -0.000000001045 -1013.04266437594 -0.000000000315 -1013.04266437596 -0.000000000020 -1013.04266438 7 1.009730296590e+03 -4.614276627711e+03 1.483785216717e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43180.100S Fri Sep 30 00:40:26 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.937921 -0.420612 -0.434548 -0.404505 -0.936253 0.597436 0.588398 0.335643 0.295655 0.306892 -0.796264 0.445414 -0.820868 0.417853 0.337763 0.420562 -0.677885 0.406290 -0.811294 0.460815 -0.607207 0.312825 -0.652229 0.306943 0.363393 -0.719095 0.413765 0.310654 -0.735792 0.342834 0.415496 -0.00000 -24.66027 -24.65749 -24.65308 -19.17155 -19.14198 -19.13304 -19.13299 -19.13015 -19.12860 -19.12447 -19.12372 -19.11861 -6.87690 -1.21472 -1.17121 -1.16961 -1.07156 -1.03260 -1.03102 -1.02188 -1.01744 -1.01628 -1.00782 -1.00539 -0.99862 -0.60205 -0.58548 -0.55373 -0.54788 -0.54572 -0.54476 -0.53866 -0.53359 -0.53149 -0.52574 -0.52163 -0.51253 -0.50515 -0.45128 -0.43786 -0.43768 -0.42872 -0.42782 -0.41703 -0.40703 -0.40687 -0.40430 -0.40045 -0.39874 -0.38640 -0.38180 -0.37768 -0.37322 -0.34248 -0.33582 -0.33502 -0.32990 -0.32611 -0.32420 -0.32239 -0.31793 -0.00508 0.02148 0.02360 0.03199 0.05443 0.06354 0.07534 0.08267 0.08657 0.10320 0.11088 0.11855 0.12259 0.12887 0.13418 0.13699 0.14238 0.15669 0.16610 0.16681 0.16899 0.17812 0.18412 0.18758 0.19018 0.19392 0.19868 0.20055 0.21225 0.21372 0.22053 0.22357 0.22850 0.23106 0.23570 0.24061 0.24425 0.25208 0.25373 0.25736 0.25844 0.26390 0.26925 0.27265 0.27858 0.28092 0.28213 0.28625 0.29449 0.29755 0.29911 0.30152 0.31376 0.32062 0.32413 0.33335 0.34405 0.35358 0.37722 0.38553 0.39379 0.39837 0.41795 0.42751 0.45408 0.45838 0.46583 0.46651 0.47297 0.49207 0.50036 0.51046 0.52051 0.52531 0.53224 0.54548 0.55084 0.55561 0.56123 0.56219 0.57343 0.57533 0.58275 0.59281 0.60400 0.61134 0.62620 0.64036 0.65112 0.65702 0.67095 0.69402 0.69559 0.70580 0.72521 0.76675 0.92534 0.93873 0.94198 0.95617 0.97159 0.97325 0.99050 0.99204 1.00601 1.00748 1.01701 1.02339 1.02903 1.04006 1.05016 1.05330 1.05767 1.07320 1.08092 1.08621 1.09593 1.10313 1.10418 1.11860 1.12577 1.14567 1.15768 1.18562 1.18931 1.23033 1.25941 1.26766 1.27824 1.28763 1.29092 1.30583 1.31955 1.32289 1.33708 1.33752 1.34773 1.35576 1.36074 1.37676 1.38368 1.39303 1.39920 1.41003 1.41855 1.42459 1.43327 1.43581 1.44414 1.44708 1.46943 1.48025 1.49077 1.49729 1.50794 1.51507 1.52031 1.53624 1.54807 1.56752 1.57009 1.57927 1.59592 1.61138 1.61680 1.62716 1.65250 1.67327 1.68502 1.69949 1.70250 1.71836 1.74237 1.75496 1.77122 1.77462 1.79732 1.81783 1.82724 1.85404 1.86894 1.97961 2.02101 2.02608 2.03713 2.05231 2.06571 2.09270 2.15191 2.16823 2.19488 2.21212 2.22680 2.24143 2.27670 2.28152 2.31694 2.33581 2.35537 2.36522 2.37692 2.39948 2.40415 2.43397 2.43795 2.47115 2.56794 2.61990 2.63531 2.65798 2.67450 2.68345 2.69215 2.70881 2.72553 2.73700 2.75006 2.77783 2.79093 2.82400 2.83472 2.86051 2.89408 2.94017 3.07812 3.08590 3.09160 3.09489 3.11595 3.12138 3.12406 3.13333 3.13984 3.14591 3.15575 3.16126 3.16766 3.18227 3.20104 3.20354 3.22803 3.29322 3.30705 3.32025 3.32344 3.33356 3.35230 3.36067 3.36728 3.38559 3.46633 3.63558 3.67817 3.69103 3.70565 3.72582 3.73051 3.74436 3.75703 3.77483 3.79651 3.79953 3.80518 3.81724 3.83887 3.84003 3.87869 3.89617 3.90406 3.91206 3.91883 3.92437 3.93153 3.94096 3.95149 3.95726 3.97030 4.02520 4.08126 4.23768 4.25193 4.38202 4.63361 4.64806 5.01464 5.01698 5.02449 5.03836 5.04885 5.05408 5.05746 5.07318 5.12390 5.35839 5.37719 5.42782 5.44044 5.44272 5.45814 5.49295 5.50225 5.54443 5.63750 5.64795 5.66463 5.67549 5.67859 5.69237 5.72153 5.72759 5.76445 6.31659 6.32868 6.35579 6.40103 6.43789 6.44233 6.52499 6.60964 6.63023 14.54732 49.88874 49.89844 49.90931 49.91768 49.92581 49.93349 49.94350 49.95232 49.98659 66.82645 66.83624 66.84541 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.954202 -0.394566 -0.422639 -0.423964 -0.872071 0.581149 0.570281 0.345607 0.283418 0.301958 -0.789968 0.404437 -0.878634 0.431743 0.364771 0.436493 -0.659959 0.394285 -0.798082 0.426310 -0.636149 0.345737 -0.707577 0.358602 0.364826 -0.693984 0.375070 0.315936 -0.752064 0.358662 0.416169 -0.00000 3.22527470e+00 -9.68824128e-01 -1.15299551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1978 -2.4625 -0.2931 8.5647 -97.4188 -73.2730 -97.0740 -7.0037 -8.8736 10.4792 -8.1635 15.9823 -7.8187 -7.0037 -8.8736 10.4792 58.8527 -15.1083 -9.0439 85.6334 -10.0908 -44.1090 -7.7652 8.2626 13.5957 19.9836 -1944.8689 -1183.2931 -836.1084 -148.9808 -154.5980 -40.4173 71.7558 -26.7286 36.5974 -597.6452 -530.3942 -426.1743 78.1500 3.0923 -68.0211 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0426644 2.171E-9 1.501E-5 2.4671023,-5.0795791,2.6124768,-4.2938367,-9.5170113,10.4346188 C01 [X(B1F3H18O9)] -0.0267592 3.3169637 0.5927452 0.000034554 0.000017057 -0.000003576 -0.000010160 0.000000276 0.000010224 -0.000029460 -0.000016213 -0.000002252 -0.000002098 -0.000009750 0.000016225 0.000002159 -0.000028996 -0.000006946 0.000007278 0.000016625 0.000003305 -0.000010819 0.000012302 0.000012669 -0.000012308 0.000007565 -0.000039049 -0.000002374 0.000021615 0.000016819 -0.000008088 -0.000010020 -0.000013112 -0.000002730 -0.000008933 0.000003788 0.000012246 0.000006683 0.000002490 0.000041313 0.000012040 -0.000015186 -0.000020708 -0.000005013 -0.000000404 0.000014735 0.000003374 0.000018498 -0.000004833 0.000015126 -0.000015883 -0.000006468 -0.000033382 0.000020901 0.000001605 -0.000006852 -0.000020298 0.000024128 -0.000009148 0.000018850 -0.000016729 -0.000007869 0.000005586 0.000007262 -0.000006366 -0.000009041 0.000002740 0.000012456 -0.000003835 0.000036424 -0.000004643 -0.000006202 -0.000018259 0.000003184 0.000013150 0.000002665 -0.000013480 0.000018273 -0.000021881 0.000012023 0.000005540 0.000005341 0.000009527 -0.000015322 -0.000012280 -0.000007085 -0.000010418 0.000016120 0.000021911 0.000007057 -0.000009521 -0.000005063 0.000008845 -0.000019855 0.000001047 -0.000020697 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8399,-1.8629,-.472;2.1305,-2.2977,-.7529;-.1002,-2.8857,-.6648;.7647,-1.4051,.8724;.5156,-.7449,-1.4123;-.3492,-.216,-1.2354;1.2646,-.0564,-1.5083;-2.9523,1.6138,1.7422;1.8014,.2668,1.2732;-1.9894,-2.3859,-.8973;2.288,1.1044,-1.5051;2.4527,1.1676,-.5296;-1.5273,.7703,-1.1329;-1.0668,1.5896,-1.4292;3.1353,.9154,-1.9284;-1.764,.956,-.1958;2.233,1.1312,1.1952;1.5035,1.7813,1.2949;-2.0708,1.2789,1.5363;-2.0596,.3293,1.8103;-2.7998,-1.8806,-.7299;-2.591,-.9969,-1.071;.1105,2.9697,-1.5618;.9158,2.4478,-1.7272;.1212,3.1072,-.5929;-1.9464,-1.4088,1.9298;-2.3489,-1.6214,1.0613;-.9978,-1.5349,1.7746;.1117,2.9187,1.25;.1167,3.6572,1.8713;-.6867,2.3869,1.4613; Gaussian 16 GINC-CIBELES2-206 LAMSABHI Optimization 9Agua-BF3 CONF2 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8399,-1.8629,-.472;2.1305,-2.2977,-.7529;-.1002,-2.8857,-.6648;.7647,-1.4051,.8724;.5156,-.7449,-1.4123;-.3492,-.216,-1.2354;1.2646,-.0564,-1.5083;-2.9523,1.6138,1.7422;1.8014,.2668,1.2732;-1.9894,-2.3859,-.8973;2.288,1.1044,-1.5051;2.4527,1.1676,-.5296;-1.5273,.7703,-1.1329;-1.0668,1.5896,-1.4292;3.1353,.9154,-1.9284;-1.764,.956,-.1958;2.233,1.1312,1.1952;1.5035,1.7813,1.2949;-2.0708,1.2789,1.5363;-2.0596,.3293,1.8103;-2.7998,-1.8806,-.7299;-2.591,-.9969,-1.071;.1105,2.9697,-1.5618;.9158,2.4478,-1.7272;.1212,3.1072,-.5929;-1.9464,-1.4088,1.9298;-2.3489,-1.6214,1.0613;-.9978,-1.5349,1.7746;.1117,2.9187,1.25;.1167,3.6572,1.8713;-.6867,2.3869,1.4613; Optimization 9Agua-BF3 CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 18 19 19 20 21 21 23 23 25 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 29 20 31 26 22 27 24 25 29 27 28 30 31 1.3905 1.4026 1.4221 1.4964 1.029 1.0219 1.5399 1.5475 0.9651 0.9692 0.9696 0.9913 0.9657 1.7392 0.9855 0.9842 1.8188 1.7885 0.9822 1.798 0.9884 1.7745 1.7459 0.97 1.8651 0.9737 0.9787 1.8525 0.9806 0.9695 0.9652 0.9823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 18 25 25 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 25 30 31 30 31 31 111.4865 109.9202 107.9314 109.2213 108.2483 110.004 117.2647 113.7977 106.6109 99.1894 115.6257 107.3414 98.9192 111.6086 103.9956 98.8982 104.5583 100.4031 115.209 106.5368 120.3109 95.3366 86.4449 127.0664 103.5447 92.0794 99.1539 98.1101 92.3811 103.5557 97.3862 100.48 103.3898 94.8902 117.6418 106.3427 124.2314 105.8585 106.258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 11 13 13 17 19 23 21 19 5 5 11 13 13 17 19 23 21 19 6 7 12 14 16 18 20 25 27 31 6 7 12 14 16 18 20 25 27 31 13 11 17 23 19 29 26 29 26 29 13 11 17 23 19 29 26 29 26 29 10 9 1 7 1 1 1 1 1 1 10 9 1 7 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 189.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.8391 167.8147 169.521 176.862 174.4497 169.496 166.3529 169.6763 171.2025 185.0465 186.3918 192.6109 193.6772 177.2086 185.9733 187.6022 182.919 174.9104 172.9685 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 6 6 16 16 9 9 9 12 12 12 8 8 16 16 31 31 8 8 8 16 16 16 20 20 20 10 10 22 22 14 14 14 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 19 19 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 8 20 31 8 20 31 24 25 24 25 25 30 31 25 30 31 27 28 27 28 27 28 18 25 30 18 25 30 18 25 30 20 28 20 28 18 30 31 18 30 31 -170.6242 -45.2607 68.5744 -166.0621 -50.6966 74.6668 -43.2659 71.0685 84.7021 -160.9635 142.4805 34.7464 13.9892 -93.7449 14.9699 -90.3468 -104.0079 150.6754 -158.8475 -47.4897 79.3778 96.5892 -152.053 -25.1855 4.8361 -98.5974 117.0931 13.6595 -99.6734 127.8519 7.5896 0.9617 -131.513 108.2246 81.7116 -174.1063 -34.2894 69.8927 -117.9578 -13.7758 166.2557 -96.2546 37.7203 -78.485 19.0047 152.9796 12.6694 110.1591 -115.866 124.2851 23.0948 20.6692 -80.5211 91.2927 -139.8398 -16.0102 -6.1433 122.7242 -113.4463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00057 0.00122 0.00160 0.00207 0.00227 0.00270 0.00322 0.00365 0.00378 0.00462 0.00522 0.00573 0.00600 0.00651 0.00696 0.00736 0.00848 0.00881 0.00903 0.00980 0.01035 0.01081 0.01109 0.01139 0.01182 0.01255 0.01394 0.01475 0.01635 0.01712 0.01738 0.01860 0.01935 0.02006 0.02053 0.02227 0.02347 0.02451 0.02607 0.02948 0.03215 0.03433 0.03656 0.04081 0.04314 0.04535 0.04923 0.05341 0.05838 0.06386 0.06699 0.06981 0.07507 0.07828 0.08172 0.08963 0.09995 0.11119 0.13960 0.14395 0.18046 0.19354 0.23211 0.28240 0.29338 0.33780 0.34443 0.36061 0.39914 0.41204 0.42110 0.42761 0.44309 0.45792 0.46358 0.46637 0.47665 0.47987 0.50201 0.50399 0.50560 0.50693 0.52566 0.52697 0.52712 0.58288 0.86671 Angle between quadratic step and forces= 76.21 degrees. 1 2 3 0.00191148 0.00000984 0.00000000 0.00000933 0.00000379 0.00000379 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.62769 2.65050 2.68744 2.82783 1.94454 1.93102 2.90998 2.92443 1.82385 1.83161 1.83227 1.87322 1.82496 3.28658 1.86231 1.85984 3.43706 3.37971 1.85608 3.39774 1.86775 3.35336 3.29934 1.83299 3.52447 1.84011 1.84952 3.50073 1.85312 1.83208 1.82387 1.85623 1.94581 1.91847 1.88376 1.90627 1.88929 1.91993 2.04666 1.98614 1.86071 1.73118 2.01805 1.87346 1.72647 1.94794 1.81506 1.72610 1.82489 1.75237 2.01078 1.85942 2.09982 1.66394 1.50875 2.21773 1.80720 1.60709 1.73056 1.71234 1.61235 1.80739 1.69971 1.75371 1.80449 1.65615 2.05324 1.85603 2.16825 1.84758 1.85455 3.30016 3.05152 2.92892 2.95870 3.08682 3.04472 2.95826 2.90341 2.96141 2.98805 3.22967 3.25315 3.36169 3.38030 3.09287 3.24585 3.27428 3.19254 3.05276 3.01887 -2.97795 -0.78995 1.19685 -2.89833 -0.88482 1.30318 -0.75513 1.24038 1.47833 -2.80934 2.48675 0.60644 0.24416 -1.63616 0.26127 -1.57685 -1.81528 2.62978 -2.77241 -0.82885 1.38540 1.68580 -2.65383 -0.43957 0.08441 -1.72085 2.04366 0.23840 -1.73963 2.23144 0.13246 0.01678 -2.29534 1.88888 1.42614 -3.03873 -0.59846 1.21986 -2.05875 -0.24043 2.90171 -1.67996 0.65834 -1.36982 0.33169 2.67000 0.22112 1.92264 -2.02224 2.16918 0.40308 0.36075 -1.40536 1.59336 -2.44067 -0.27943 -0.10722 2.14194 -1.98001 -0.00001 0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00004 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00014 0.00001 -0.00001 0.00043 -0.00023 -0.00199 0.00097 0.00002 -0.00004 -0.00001 -0.00008 -0.00000 0.00064 -0.00008 0.00015 0.00055 -0.00072 -0.00007 0.00102 0.00005 0.00043 -0.00027 0.00002 -0.00112 -0.00002 0.00002 -0.00093 0.00006 -0.00000 -0.00000 -0.00007 -0.00001 0.00004 0.00007 -0.00007 -0.00011 0.00007 -0.00012 0.00019 -0.00058 -0.00005 0.00127 -0.00005 0.00132 -0.00061 0.00001 0.00057 0.00004 -0.00030 -0.00985 0.00008 0.00161 0.00032 -0.00107 0.00348 0.00010 0.00092 -0.00014 -0.00107 -0.00011 0.00007 -0.00039 0.00004 -0.00014 -0.00145 0.00078 -0.00083 0.00176 -0.00068 -0.00005 -0.00071 -0.00000 -0.00049 -0.00100 0.00171 0.00057 -0.00071 0.00071 0.00077 -0.00044 -0.00038 0.00103 0.00041 0.00071 0.00141 -0.00138 -0.00093 0.00003 0.00015 0.00183 0.00067 -0.00009 0.00071 -0.00006 0.00081 0.00004 0.00040 0.00097 -0.00026 0.00031 0.00038 -0.00022 0.00074 0.00014 -0.00145 -0.00150 -0.00284 -0.00290 0.00152 -0.00119 0.00227 -0.00034 -0.00304 0.00041 -0.00084 -0.00092 -0.00137 -0.00144 -0.00003 -0.00180 -0.00118 0.00071 -0.00106 -0.00044 -0.01082 -0.01103 -0.00022 -0.00044 0.00126 0.00105 0.01347 0.01166 0.01394 0.00141 -0.00041 0.00188 0.00097 -0.00085 0.00144 0.00050 0.00047 0.00027 0.00024 -0.00083 -0.00001 0.00043 0.00025 0.00106 0.00151 -0.00002 0.00014 0.00001 -0.00001 0.00043 -0.00023 -0.00199 0.00097 0.00002 -0.00004 -0.00001 -0.00008 -0.00000 0.00064 -0.00008 0.00015 0.00055 -0.00072 -0.00007 0.00102 0.00005 0.00043 -0.00027 0.00002 -0.00112 -0.00002 0.00002 -0.00093 0.00006 -0.00000 -0.00000 -0.00007 -0.00001 0.00004 0.00007 -0.00007 -0.00011 0.00007 -0.00012 0.00019 -0.00058 -0.00005 0.00127 -0.00006 0.00132 -0.00061 0.00001 0.00057 0.00004 -0.00030 -0.00985 0.00006 0.00158 0.00032 -0.00107 0.00347 0.00010 0.00092 -0.00014 -0.00107 -0.00011 0.00007 -0.00039 0.00004 -0.00014 -0.00145 0.00078 -0.00083 0.00176 -0.00068 -0.00005 -0.00071 -0.00000 -0.00049 -0.00100 0.00171 0.00057 -0.00071 0.00071 0.00077 -0.00044 -0.00038 0.00103 0.00041 0.00071 0.00141 -0.00137 -0.00093 0.00003 0.00015 0.00183 0.00067 -0.00009 0.00071 -0.00006 0.00081 0.00004 0.00040 0.00097 -0.00026 0.00031 0.00038 -0.00022 0.00074 0.00014 -0.00145 -0.00150 -0.00284 -0.00290 0.00152 -0.00118 0.00226 -0.00034 -0.00304 0.00040 -0.00084 -0.00091 -0.00137 -0.00144 -0.00003 -0.00179 -0.00118 0.00071 -0.00105 -0.00044 -0.01082 -0.01103 -0.00022 -0.00044 0.00126 0.00105 0.01348 0.01166 0.01395 0.00141 -0.00041 0.00188 0.00097 -0.00085 0.00144 0.00050 0.00047 0.00027 0.00024 -0.00083 -0.00001 0.00043 0.00025 0.00106 0.00151 2.62767 2.65065 2.68746 2.82781 1.94497 1.93079 2.90799 2.92540 1.82387 1.83157 1.83226 1.87315 1.82496 3.28723 1.86223 1.85999 3.43761 3.37899 1.85601 3.39876 1.86780 3.35379 3.29907 1.83301 3.52335 1.84009 1.84955 3.49980 1.85318 1.83208 1.82387 1.85616 1.94579 1.91851 1.88383 1.90621 1.88918 1.92001 2.04654 1.98634 1.86013 1.73113 2.01932 1.87340 1.72778 1.94733 1.81507 1.72667 1.82492 1.75207 2.00093 1.85948 2.10140 1.66426 1.50768 2.22120 1.80729 1.60801 1.73042 1.71128 1.61224 1.80746 1.69932 1.75375 1.80435 1.65470 2.05401 1.85520 2.17001 1.84690 1.85450 3.29944 3.05151 2.92843 2.95770 3.08854 3.04529 2.95755 2.90411 2.96218 2.98761 3.22929 3.25418 3.36210 3.38102 3.09428 3.24447 3.27334 3.19257 3.05291 3.02070 -2.97728 -0.79004 1.19756 -2.89839 -0.88402 1.30322 -0.75473 1.24135 1.47807 -2.80903 2.48714 0.60622 0.24490 -1.63602 0.25983 -1.57835 -1.81812 2.62689 -2.77089 -0.83003 1.38767 1.68546 -2.65686 -0.43916 0.08356 -1.72176 2.04229 0.23697 -1.73966 2.22964 0.13128 0.01750 -2.29639 1.88844 1.41532 -3.04976 -0.59869 1.21942 -2.05749 -0.23939 2.91519 -1.66830 0.67229 -1.36842 0.33129 2.67188 0.22209 1.92179 -2.02081 2.16969 0.40355 0.36101 -1.40512 1.59253 -2.44068 -0.27900 -0.10697 2.14301 -1.97850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.016102 0.001911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.745024e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1107.7436655401 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0364995912 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.390513 0.000000 1.402587 2.308572 0.000000 1.422134 2.302934 2.302841 0.000000 1.496422 2.335395 2.349677 2.391179 0.000000 2.170006 3.273407 2.741269 2.664121 1.029006 0.000000 2.125438 2.518730 3.252521 2.781431 1.021852 1.644451 0.000000 5.600936 6.881842 5.845766 4.866853 5.247901 4.357818 5.580052 0.000000 2.916420 3.284844 4.160550 2.007679 3.144604 3.339330 2.851133 4.962983 0.000000 2.908575 4.123381 1.967945 3.417454 3.038672 2.741029 4.048292 4.887951 5.110610 0.000000 3.459606 3.487871 4.725513 3.777635 2.563181 2.961613 1.547542 6.185869 2.942282 5.554141 0.000000 3.433359 3.487441 4.792145 3.381394 2.861635 3.203607 1.966586 5.879950 2.117943 5.700459 0.991266 0.000000 3.601944 4.789214 3.952415 3.742540 2.558770 1.539895 2.935814 3.317835 4.137920 3.198573 3.847969 4.044997 0.000000 4.058555 5.078596 4.641882 4.197672 2.820366 1.952700 2.855052 3.689615 4.156828 4.115755 3.390626 3.657106 0.985491 0.000000 3.886947 3.565933 5.149095 4.341493 3.144099 3.728478 2.149473 7.142714 3.528416 6.182578 0.965728 1.576676 4.732128 4.284985 0.000000 3.847403 5.105285 4.212624 3.620773 3.093452 2.110955 3.452521 2.366538 3.917211 3.422174 4.260901 4.235181 0.984183 1.552078 5.196730 0.000000 3.699240 3.945004 5.003865 2.948368 3.642551 3.793498 3.107566 5.236283 0.969244 5.880263 2.701008 1.739185 4.437319 4.241058 3.258451 4.235729 0.000000 4.103874 4.607032 5.309678 3.298103 3.832254 3.718070 3.360307 4.481272 1.543611 5.862749 2.985528 2.146250 4.012673 3.750175 3.715039 3.685059 0.982196 0.000000 4.730368 5.973575 5.106060 3.960420 4.413583 3.589071 4.709294 0.965142 4.010886 4.400042 5.317897 4.974190 2.771033 3.146248 6.264105 1.788466 4.319793 3.617487 0.000000 4.292022 5.570243 4.505691 3.444475 4.262689 3.535414 4.712908 1.565698 3.898600 3.835194 5.522124 5.151529 3.023214 3.614994 6.427039 2.122335 4.409875 3.881890 0.988372 0.000000 3.648890 4.947940 2.881313 3.936842 3.570368 3.005309 4.522486 4.283116 5.458401 0.969593 5.949549 6.076195 2.967981 3.941435 6.669241 3.066618 6.172953 6.002247 3.955934 3.447310 0.000000 3.588890 4.907749 3.152202 3.899234 3.135484 2.379638 3.992697 3.854884 5.136637 1.523643 5.330025 5.515180 2.063581 3.023543 6.097727 2.294250 5.738925 5.484564 3.499693 3.216032 0.969974 0.000000 5.007296 5.699150 5.927377 5.048958 3.739551 3.235180 3.239116 4.704822 4.266316 5.790821 2.867769 3.130297 2.775521 1.818811 3.674679 3.071603 3.935262 3.393131 4.149115 4.801195 5.717244 4.824184 0.000000 4.490312 4.994483 5.532326 4.650300 3.233020 2.989629 2.537830 5.262484 3.813489 5.700341 1.933151 2.331313 3.022553 2.180817 2.704542 3.428108 3.465364 3.149949 4.575615 5.084678 5.790953 4.959266 0.973746 0.000000 5.023255 5.768602 5.997427 4.787745 3.958015 3.417342 3.486256 4.138718 3.791177 5.892571 3.088486 3.033509 2.910388 2.100926 3.958797 2.887837 3.400268 2.689332 3.561049 4.271715 5.781814 4.942535 0.978724 1.533899 0.000000 3.706596 4.960687 3.510246 2.910083 4.203879 3.740726 4.894943 3.191106 4.157546 2.991563 6.003821 5.660340 3.782121 4.587795 6.790546 3.184937 4.945586 4.741525 2.719242 1.745937 2.832787 3.096763 5.966061 6.036519 5.570828 0.000000 3.546572 4.879942 3.103943 3.126868 3.884924 3.353951 4.702070 3.360684 4.564595 2.133030 5.959679 5.776271 3.348063 4.261122 6.741645 2.926626 5.346839 5.145303 2.952096 2.109537 1.865068 2.234933 5.831575 5.915418 5.585502 0.980631 0.000000 2.920932 4.093409 2.929298 1.984248 3.615358 3.349673 4.252230 3.706118 3.366466 2.974311 5.340302 4.951654 3.747996 4.475697 6.066135 3.267078 4.228664 4.181357 3.020875 2.145691 3.104624 3.305264 5.714104 5.637894 5.329779 0.969496 1.530322 0.000000 5.134057 5.941211 6.115692 4.389105 4.546711 4.026910 4.217610 3.366389 3.144492 6.096260 3.952030 3.422530 3.602725 3.214528 4.822535 3.075807 2.774540 1.798009 2.744806 3.425318 5.952247 5.293677 2.812268 3.119559 1.852507 4.839970 5.167450 4.619582 0.000000 6.040288 6.811972 7.020542 5.200459 5.506331 4.987068 5.150745 3.689231 3.832802 6.972838 4.757284 4.173691 4.479063 4.070507 5.573750 3.886717 3.364001 2.403030 3.248610 3.976717 6.777827 6.135903 3.501344 3.879481 2.524850 5.470315 5.882092 5.311239 0.965150 0.000000 4.912112 5.897902 5.715280 4.102816 4.417163 3.763178 4.312276 2.410219 3.274268 5.480886 4.392430 3.912359 3.170095 3.022410 5.316247 2.440072 3.189425 2.278513 1.774520 2.498014 5.241911 4.635592 3.180294 3.569013 2.321883 4.026677 4.357706 3.946606 0.982276 1.557952 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5572,1.3065,-.1635;-1.6659,2.6705,-.4105;-2.7896,.7529,.2134;-1.0805,.64,-1.3259;-.5938,1.1181,.9659;-.2918,.1563,1.1724;.2559,1.6793,.881;.9435,-3.6973,-.4445;.8121,1.0618,-1.8464;-2.7882,-.9754,1.1547;1.6351,2.3482,.6685;1.7758,2.1213,-.2861;.3715,-1.1607,1.6162;1.2677,-.8142,1.835;1.6478,3.3112,.7404;.5286,-1.7624,.8534;1.7532,1.2913,-1.8143;2.2034,.4539,-1.568;.8321,-2.7521,-.605;-.0729,-2.6361,-.9849;-2.4956,-1.8794,1.3478;-1.6019,-1.7576,1.7046;2.8922,-.0039,1.7228;2.5825,.8983,1.5273;3.066,-.3836,.8376;-1.7213,-2.1984,-1.3583;-2.0618,-2.1932,-.4387;-1.6119,-1.257,-1.5626;2.9535,-1.0343,-.8932;3.6935,-1.4216,-1.3768;2.2475,-1.7172,-.8779; 0.5237352 0.4383140 0.3353006 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.66D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04266437598 -1013.04266438 1 1.009730304356e+03 -4.614276633495e+03 1.483785214735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.41D+01 1.15D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.96D+00 1.50D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.90D-02 1.66D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.20D-04 7.64D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.46D-07 3.78D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.13D-10 9.18D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.59D-13 3.66D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.91D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.745 0.346 119.203 0.103 0.839 112.197 111.116 0.023 113.454 -0.121 0.772 104.708 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11190.400S Fri Sep 30 01:03:55 2022 -24.66027 -24.65749 -24.65308 -19.17155 -19.14198 -19.13304 -19.13299 -19.13015 -19.12860 -19.12447 -19.12372 -19.11861 -6.87690 -1.21472 -1.17121 -1.16961 -1.07156 -1.03260 -1.03102 -1.02188 -1.01744 -1.01628 -1.00782 -1.00539 -0.99862 -0.60205 -0.58548 -0.55373 -0.54788 -0.54572 -0.54476 -0.53866 -0.53359 -0.53149 -0.52574 -0.52163 -0.51253 -0.50515 -0.45128 -0.43786 -0.43768 -0.42872 -0.42782 -0.41703 -0.40703 -0.40687 -0.40430 -0.40045 -0.39874 -0.38640 -0.38180 -0.37768 -0.37322 -0.34248 -0.33582 -0.33502 -0.32990 -0.32611 -0.32420 -0.32239 -0.31793 -0.00508 0.02148 0.02360 0.03199 0.05443 0.06354 0.07534 0.08267 0.08657 0.10320 0.11088 0.11855 0.12259 0.12887 0.13418 0.13699 0.14238 0.15669 0.16610 0.16681 0.16899 0.17812 0.18412 0.18758 0.19018 0.19392 0.19868 0.20055 0.21225 0.21372 0.22053 0.22357 0.22850 0.23106 0.23570 0.24061 0.24425 0.25208 0.25373 0.25736 0.25844 0.26390 0.26925 0.27265 0.27858 0.28092 0.28213 0.28625 0.29449 0.29755 0.29911 0.30152 0.31376 0.32062 0.32413 0.33335 0.34405 0.35358 0.37722 0.38553 0.39379 0.39837 0.41795 0.42751 0.45408 0.45838 0.46583 0.46651 0.47297 0.49207 0.50036 0.51046 0.52051 0.52531 0.53224 0.54548 0.55084 0.55561 0.56123 0.56219 0.57343 0.57533 0.58275 0.59281 0.60400 0.61134 0.62620 0.64036 0.65112 0.65702 0.67095 0.69402 0.69559 0.70580 0.72521 0.76675 0.92534 0.93873 0.94198 0.95617 0.97159 0.97325 0.99050 0.99204 1.00601 1.00748 1.01701 1.02339 1.02903 1.04006 1.05016 1.05330 1.05767 1.07320 1.08092 1.08621 1.09593 1.10313 1.10418 1.11860 1.12577 1.14567 1.15768 1.18562 1.18931 1.23033 1.25941 1.26766 1.27824 1.28763 1.29092 1.30583 1.31955 1.32289 1.33708 1.33752 1.34773 1.35576 1.36074 1.37676 1.38368 1.39303 1.39920 1.41003 1.41855 1.42459 1.43327 1.43581 1.44414 1.44708 1.46943 1.48025 1.49077 1.49729 1.50794 1.51507 1.52031 1.53624 1.54807 1.56752 1.57009 1.57927 1.59592 1.61138 1.61680 1.62716 1.65250 1.67327 1.68502 1.69949 1.70250 1.71836 1.74237 1.75496 1.77122 1.77462 1.79732 1.81783 1.82724 1.85404 1.86894 1.97961 2.02101 2.02608 2.03713 2.05231 2.06571 2.09270 2.15191 2.16823 2.19488 2.21212 2.22680 2.24143 2.27670 2.28152 2.31694 2.33581 2.35537 2.36522 2.37692 2.39948 2.40415 2.43397 2.43795 2.47115 2.56794 2.61990 2.63531 2.65798 2.67450 2.68345 2.69215 2.70881 2.72553 2.73700 2.75006 2.77783 2.79093 2.82400 2.83472 2.86051 2.89408 2.94017 3.07812 3.08590 3.09160 3.09489 3.11595 3.12138 3.12406 3.13333 3.13984 3.14591 3.15575 3.16126 3.16766 3.18227 3.20104 3.20354 3.22803 3.29322 3.30705 3.32025 3.32344 3.33356 3.35230 3.36067 3.36728 3.38559 3.46633 3.63558 3.67817 3.69103 3.70565 3.72582 3.73051 3.74436 3.75703 3.77483 3.79651 3.79953 3.80518 3.81724 3.83887 3.84003 3.87869 3.89617 3.90406 3.91206 3.91883 3.92437 3.93153 3.94096 3.95149 3.95726 3.97030 4.02520 4.08126 4.23768 4.25193 4.38202 4.63361 4.64806 5.01464 5.01698 5.02449 5.03836 5.04885 5.05408 5.05746 5.07318 5.12390 5.35839 5.37719 5.42782 5.44044 5.44272 5.45814 5.49295 5.50225 5.54443 5.63750 5.64795 5.66463 5.67549 5.67859 5.69237 5.72153 5.72759 5.76445 6.31659 6.32868 6.35579 6.40103 6.43789 6.44233 6.52499 6.60964 6.63023 14.54732 49.88874 49.89844 49.90931 49.91768 49.92581 49.93349 49.94350 49.95232 49.98659 66.82645 66.83624 66.84541 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.954202 -0.394566 -0.422639 -0.423964 -0.872071 0.581149 0.570281 0.345607 0.283418 0.301958 -0.789968 0.404437 -0.878634 0.431743 0.364771 0.436493 -0.659959 0.394285 -0.798082 0.426310 -0.636149 0.345737 -0.707577 0.358602 0.364826 -0.693985 0.375070 0.315936 -0.752064 0.358662 0.416169 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.954202 -0.394566 -0.422639 -0.423964 0.279359 -0.020760 -0.010398 0.017744 -0.026165 0.011546 0.015851 -0.002978 0.022768 -0.00000 3.22527487e+00 -9.68823874e-01 -1.15299800e-01 1.18744945e+02 3.45887632e-01 1.19203338e+02 1.02626880e-01 8.38604506e-01 1.12196553e+02 -15.7119 -1.9527 -0.0010 0.0003 0.0008 12.7090 47.5755 50.7209 57.0406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.6628 50.4626 56.8724 61.7570 64.8838 74.5779 86.1767 96.0162 110.5644 113.2227 119.3570 123.3718 133.8965 159.6413 165.2808 183.3928 185.4341 190.1949 209.3173 215.1702 229.6069 232.9175 250.1500 260.9487 277.6841 282.3338 318.9375 346.4708 356.7567 365.6130 386.9860 393.2729 428.0881 448.3329 462.9274 476.3324 490.4843 499.1829 508.7770 516.7828 532.7834 544.3366 569.9874 585.8299 603.1421 664.2257 693.9240 703.7650 737.1328 755.5990 765.7215 800.1096 859.5081 872.8771 923.1366 962.8873 991.2270 1040.9961 1175.9898 1299.3798 1585.5464 1597.9803 1620.4915 1626.0022 1644.0159 1648.4952 1654.2973 1665.2039 1731.6007 2548.4538 2727.2558 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scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1107.7436655401 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0364995912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390513 0.000000 1.402587 2.308572 0.000000 1.422134 2.302934 2.302841 0.000000 1.496422 2.335395 2.349677 2.391179 0.000000 2.170006 3.273407 2.741269 2.664121 1.029006 0.000000 2.125438 2.518730 3.252521 2.781431 1.021852 1.644451 0.000000 5.600936 6.881842 5.845766 4.866853 5.247901 4.357818 5.580052 0.000000 2.916420 3.284844 4.160550 2.007679 3.144604 3.339330 2.851133 4.962983 0.000000 2.908575 4.123381 1.967945 3.417454 3.038672 2.741029 4.048292 4.887951 5.110610 0.000000 3.459606 3.487871 4.725513 3.777635 2.563181 2.961613 1.547542 6.185869 2.942282 5.554141 0.000000 3.433359 3.487441 4.792145 3.381394 2.861635 3.203607 1.966586 5.879950 2.117943 5.700459 0.991266 0.000000 3.601944 4.789214 3.952415 3.742540 2.558770 1.539895 2.935814 3.317835 4.137920 3.198573 3.847969 4.044997 0.000000 4.058555 5.078596 4.641882 4.197672 2.820366 1.952700 2.855052 3.689615 4.156828 4.115755 3.390626 3.657106 0.985491 0.000000 3.886947 3.565933 5.149095 4.341493 3.144099 3.728478 2.149473 7.142714 3.528416 6.182578 0.965728 1.576676 4.732128 4.284985 0.000000 3.847403 5.105285 4.212624 3.620773 3.093452 2.110955 3.452521 2.366538 3.917211 3.422174 4.260901 4.235181 0.984183 1.552078 5.196730 0.000000 3.699240 3.945004 5.003865 2.948368 3.642551 3.793498 3.107566 5.236283 0.969244 5.880263 2.701008 1.739185 4.437319 4.241058 3.258451 4.235729 0.000000 4.103874 4.607032 5.309678 3.298103 3.832254 3.718070 3.360307 4.481272 1.543611 5.862749 2.985528 2.146250 4.012673 3.750175 3.715039 3.685059 0.982196 0.000000 4.730368 5.973575 5.106060 3.960420 4.413583 3.589071 4.709294 0.965142 4.010886 4.400042 5.317897 4.974190 2.771033 3.146248 6.264105 1.788466 4.319793 3.617487 0.000000 4.292022 5.570243 4.505691 3.444475 4.262689 3.535414 4.712908 1.565698 3.898600 3.835194 5.522124 5.151529 3.023214 3.614994 6.427039 2.122335 4.409875 3.881890 0.988372 0.000000 3.648890 4.947940 2.881313 3.936842 3.570368 3.005309 4.522486 4.283116 5.458401 0.969593 5.949549 6.076195 2.967981 3.941435 6.669241 3.066618 6.172953 6.002247 3.955934 3.447310 0.000000 3.588890 4.907749 3.152202 3.899234 3.135484 2.379638 3.992697 3.854884 5.136637 1.523643 5.330025 5.515180 2.063581 3.023543 6.097727 2.294250 5.738925 5.484564 3.499693 3.216032 0.969974 0.000000 5.007296 5.699150 5.927377 5.048958 3.739551 3.235180 3.239116 4.704822 4.266316 5.790821 2.867769 3.130297 2.775521 1.818811 3.674679 3.071603 3.935262 3.393131 4.149115 4.801195 5.717244 4.824184 0.000000 4.490312 4.994483 5.532326 4.650300 3.233020 2.989629 2.537830 5.262484 3.813489 5.700341 1.933151 2.331313 3.022553 2.180817 2.704542 3.428108 3.465364 3.149949 4.575615 5.084678 5.790953 4.959266 0.973746 0.000000 5.023255 5.768602 5.997427 4.787745 3.958015 3.417342 3.486256 4.138718 3.791177 5.892571 3.088486 3.033509 2.910388 2.100926 3.958797 2.887837 3.400268 2.689332 3.561049 4.271715 5.781814 4.942535 0.978724 1.533899 0.000000 3.706596 4.960687 3.510246 2.910083 4.203879 3.740726 4.894943 3.191106 4.157546 2.991563 6.003821 5.660340 3.782121 4.587795 6.790546 3.184937 4.945586 4.741525 2.719242 1.745937 2.832787 3.096763 5.966061 6.036519 5.570828 0.000000 3.546572 4.879942 3.103943 3.126868 3.884924 3.353951 4.702070 3.360684 4.564595 2.133030 5.959679 5.776271 3.348063 4.261122 6.741645 2.926626 5.346839 5.145303 2.952096 2.109537 1.865068 2.234933 5.831575 5.915418 5.585502 0.980631 0.000000 2.920932 4.093409 2.929298 1.984248 3.615358 3.349673 4.252230 3.706118 3.366466 2.974311 5.340302 4.951654 3.747996 4.475697 6.066135 3.267078 4.228664 4.181357 3.020875 2.145691 3.104624 3.305264 5.714104 5.637894 5.329779 0.969496 1.530322 0.000000 5.134057 5.941211 6.115692 4.389105 4.546711 4.026910 4.217610 3.366389 3.144492 6.096260 3.952030 3.422530 3.602725 3.214528 4.822535 3.075807 2.774540 1.798009 2.744806 3.425318 5.952247 5.293677 2.812268 3.119559 1.852507 4.839970 5.167450 4.619582 0.000000 6.040288 6.811972 7.020542 5.200459 5.506331 4.987068 5.150745 3.689231 3.832802 6.972838 4.757284 4.173691 4.479063 4.070507 5.573750 3.886717 3.364001 2.403030 3.248610 3.976717 6.777827 6.135903 3.501344 3.879481 2.524850 5.470315 5.882092 5.311239 0.965150 0.000000 4.912112 5.897902 5.715280 4.102816 4.417163 3.763178 4.312276 2.410219 3.274268 5.480886 4.392430 3.912359 3.170095 3.022410 5.316247 2.440072 3.189425 2.278513 1.774520 2.498014 5.241911 4.635592 3.180294 3.569013 2.321883 4.026677 4.357706 3.946606 0.982276 1.557952 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5572,1.3065,-.1635;-1.6659,2.6705,-.4105;-2.7896,.7529,.2134;-1.0805,.64,-1.3259;-.5938,1.1181,.9659;-.2918,.1563,1.1724;.2559,1.6793,.881;.9435,-3.6973,-.4445;.8121,1.0618,-1.8464;-2.7882,-.9754,1.1547;1.6351,2.3482,.6685;1.7758,2.1213,-.2861;.3715,-1.1607,1.6162;1.2677,-.8142,1.835;1.6478,3.3112,.7404;.5286,-1.7624,.8534;1.7532,1.2913,-1.8143;2.2034,.4539,-1.568;.8321,-2.7521,-.605;-.0729,-2.6361,-.9849;-2.4956,-1.8794,1.3478;-1.6019,-1.7576,1.7046;2.8922,-.0039,1.7228;2.5825,.8983,1.5273;3.066,-.3836,.8376;-1.7213,-2.1984,-1.3583;-2.0618,-2.1932,-.4387;-1.6119,-1.257,-1.5626;2.9535,-1.0343,-.8932;3.6935,-1.4216,-1.3768;2.2475,-1.7172,-.8779; 0.5237352 0.4383140 0.3353006 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.66D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04266437597 -1013.04266438 1 1.009730293199e+03 -4.614276629940e+03 1.483785222336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. Fock matrices will be formed incrementally for 20 cycles. PT147.300S Fri Sep 30 01:04:15 2022 -24.66027 -24.65749 -24.65308 -19.17155 -19.14198 -19.13304 -19.13299 -19.13015 -19.12860 -19.12447 -19.12372 -19.11861 -6.87690 -1.21472 -1.17121 -1.16961 -1.07156 -1.03260 -1.03102 -1.02188 -1.01744 -1.01628 -1.00782 -1.00539 -0.99862 -0.60205 -0.58548 -0.55373 -0.54788 -0.54572 -0.54476 -0.53866 -0.53359 -0.53149 -0.52574 -0.52163 -0.51253 -0.50515 -0.45128 -0.43786 -0.43768 -0.42872 -0.42782 -0.41703 -0.40703 -0.40687 -0.40430 -0.40045 -0.39874 -0.38640 -0.38180 -0.37768 -0.37322 -0.34248 -0.33582 -0.33502 -0.32990 -0.32611 -0.32420 -0.32239 -0.31793 -0.00508 0.02148 0.02360 0.03199 0.05443 0.06354 0.07534 0.08267 0.08657 0.10320 0.11088 0.11855 0.12259 0.12887 0.13418 0.13699 0.14238 0.15669 0.16610 0.16681 0.16899 0.17812 0.18412 0.18758 0.19018 0.19392 0.19868 0.20055 0.21225 0.21372 0.22053 0.22357 0.22850 0.23106 0.23570 0.24061 0.24425 0.25208 0.25373 0.25736 0.25844 0.26390 0.26925 0.27265 0.27858 0.28092 0.28213 0.28625 0.29449 0.29755 0.29911 0.30152 0.31376 0.32062 0.32413 0.33335 0.34405 0.35358 0.37722 0.38553 0.39379 0.39837 0.41795 0.42751 0.45408 0.45838 0.46583 0.46651 0.47297 0.49207 0.50036 0.51046 0.52051 0.52531 0.53224 0.54548 0.55084 0.55561 0.56123 0.56219 0.57343 0.57533 0.58275 0.59281 0.60400 0.61134 0.62620 0.64036 0.65112 0.65702 0.67095 0.69402 0.69559 0.70580 0.72521 0.76675 0.92534 0.93873 0.94198 0.95617 0.97159 0.97325 0.99050 0.99204 1.00601 1.00748 1.01701 1.02339 1.02903 1.04006 1.05016 1.05330 1.05767 1.07320 1.08092 1.08621 1.09593 1.10313 1.10418 1.11860 1.12577 1.14567 1.15768 1.18562 1.18931 1.23033 1.25941 1.26766 1.27824 1.28763 1.29092 1.30583 1.31955 1.32289 1.33708 1.33752 1.34773 1.35576 1.36074 1.37676 1.38368 1.39303 1.39920 1.41003 1.41855 1.42459 1.43327 1.43581 1.44414 1.44708 1.46943 1.48025 1.49077 1.49729 1.50794 1.51507 1.52031 1.53624 1.54807 1.56752 1.57009 1.57927 1.59592 1.61138 1.61680 1.62716 1.65250 1.67327 1.68502 1.69949 1.70250 1.71836 1.74237 1.75496 1.77122 1.77462 1.79732 1.81783 1.82724 1.85404 1.86894 1.97961 2.02101 2.02608 2.03713 2.05231 2.06571 2.09270 2.15191 2.16823 2.19488 2.21212 2.22680 2.24143 2.27670 2.28152 2.31694 2.33581 2.35537 2.36522 2.37692 2.39948 2.40415 2.43397 2.43795 2.47115 2.56794 2.61990 2.63531 2.65798 2.67450 2.68345 2.69215 2.70881 2.72553 2.73700 2.75006 2.77783 2.79093 2.82400 2.83472 2.86051 2.89408 2.94017 3.07812 3.08590 3.09160 3.09489 3.11595 3.12138 3.12406 3.13333 3.13984 3.14591 3.15575 3.16126 3.16766 3.18227 3.20104 3.20354 3.22803 3.29322 3.30705 3.32025 3.32344 3.33356 3.35230 3.36067 3.36728 3.38559 3.46633 3.63558 3.67817 3.69103 3.70565 3.72582 3.73051 3.74436 3.75703 3.77483 3.79651 3.79953 3.80518 3.81724 3.83887 3.84003 3.87869 3.89617 3.90406 3.91206 3.91883 3.92437 3.93153 3.94096 3.95149 3.95726 3.97030 4.02520 4.08126 4.23768 4.25193 4.38202 4.63361 4.64806 5.01464 5.01698 5.02449 5.03836 5.04885 5.05408 5.05746 5.07318 5.12390 5.35839 5.37719 5.42782 5.44044 5.44272 5.45814 5.49295 5.50225 5.54443 5.63750 5.64795 5.66463 5.67549 5.67859 5.69237 5.72153 5.72759 5.76445 6.31659 6.32868 6.35579 6.40103 6.43789 6.44233 6.52499 6.60964 6.63023 14.54732 49.88874 49.89844 49.90931 49.91768 49.92581 49.93349 49.94350 49.95232 49.98659 66.82645 66.83624 66.84541 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.954202 -0.394566 -0.422639 -0.423964 -0.872071 0.581149 0.570281 0.345607 0.283418 0.301958 -0.789968 0.404437 -0.878635 0.431743 0.364771 0.436493 -0.659959 0.394285 -0.798082 0.426310 -0.636149 0.345737 -0.707577 0.358602 0.364826 -0.693984 0.375070 0.315936 -0.752064 0.358662 0.416169 0.00000 8.1978 -2.4625 -0.2931 8.5647 -97.4188 -73.2730 -97.0740 -7.0037 -8.8736 10.4792 -8.1635 15.9823 -7.8187 -7.0037 -8.8736 10.4792 58.8527 -15.1083 -9.0439 85.6334 -10.0908 -44.1090 -7.7652 8.2626 13.5957 19.9836 -1944.8689 -1183.2931 -836.1084 -148.9808 -154.5980 -40.4173 71.7558 -26.7286 36.5974 -597.6452 -530.3943 -426.1743 78.1500 3.0923 -68.0211 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-206 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0426644 RMSD=1.776e-09 Dipole=-0.0267593,3.3169638,0.5927451 Quadrupole=2.4671026,-5.0795794,2.6124768,-4.2938358,-9.5170123,10.4346181 PG=C01 [X(B1F3H18O9)] 0 0.8399497811 -1.8628574039 -0.4719814336 0 2.1304971286 -2.2977450018 -0.7528516292 0 -0.1002209973 -2.885667621 -0.6648223768 0 0.7647070521 -1.4051229385 0.872370952 0 0.5156305456 -0.7448811024 -1.4123130398 0 -0.3491722857 -0.2160284597 -1.2354405177 0 1.2646142868 -0.056404887 -1.5082611309 0 -2.9522533845 1.613796876 1.7421899758 0 1.8013693618 0.2668418165 1.2731708601 0 -1.9894081961 -2.3859461567 -0.8973264911 0 2.2880461175 1.1043979366 -1.5050785657 0 2.4527038865 1.1675970907 -0.5296287184 0 -1.5272775461 0.7702898176 -1.1328693089 0 -1.0668189335 1.5896492823 -1.4292156688 0 3.1352502014 0.9154346419 -1.9283613243 0 -1.7639920844 0.9559570049 -0.1957942618 0 2.2329739355 1.1311783038 1.1952351151 0 1.5034893554 1.7812830527 1.2948632699 0 -2.0707988078 1.2789079429 1.5363098698 0 -2.0595509593 0.329329081 1.8102683186 0 -2.799774053 -1.8806047405 -0.7298512895 0 -2.5910110808 -0.9969130557 -1.0709624621 0 0.1105001686 2.9696521441 -1.5618300477 0 0.9158032779 2.4477917928 -1.7271506715 0 0.1211885216 3.1072391664 -0.5928837356 0 -1.9464429148 -1.4088329711 1.9298364138 0 -2.3489480595 -1.6214067115 1.0612519219 0 -0.9978036469 -1.5349150314 1.7745630564 0 0.1116661952 2.9186705975 1.2499759088 0 0.1166780971 3.6571774594 1.8713433276 0 -0.686747283 2.3869195161 1.4612630528 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8399,-1.8629,-.472;2.1305,-2.2977,-.7529;-.1002,-2.8857,-.6648;.7647,-1.4051,.8724;.5156,-.7449,-1.4123;-.3492,-.216,-1.2354;1.2646,-.0564,-1.5083;-2.9523,1.6138,1.7422;1.8014,.2668,1.2732;-1.9894,-2.3859,-.8973;2.288,1.1044,-1.5051;2.4527,1.1676,-.5296;-1.5273,.7703,-1.1329;-1.0668,1.5896,-1.4292;3.1353,.9154,-1.9284;-1.764,.956,-.1958;2.233,1.1312,1.1952;1.5035,1.7813,1.2949;-2.0708,1.2789,1.5363;-2.0596,.3293,1.8103;-2.7998,-1.8806,-.7299;-2.591,-.9969,-1.071;.1105,2.9697,-1.5618;.9158,2.4478,-1.7272;.1212,3.1072,-.5929;-1.9464,-1.4088,1.9298;-2.3489,-1.6214,1.0613;-.9978,-1.5349,1.7746;.1117,2.9187,1.25;.1167,3.6572,1.8713;-.6867,2.3869,1.4613; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1107.7436655401 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0364995912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390513 0.000000 1.402587 2.308572 0.000000 1.422134 2.302934 2.302841 0.000000 1.496422 2.335395 2.349677 2.391179 0.000000 2.170006 3.273407 2.741269 2.664121 1.029006 0.000000 2.125438 2.518730 3.252521 2.781431 1.021852 1.644451 0.000000 5.600936 6.881842 5.845766 4.866853 5.247901 4.357818 5.580052 0.000000 2.916420 3.284844 4.160550 2.007679 3.144604 3.339330 2.851133 4.962983 0.000000 2.908575 4.123381 1.967945 3.417454 3.038672 2.741029 4.048292 4.887951 5.110610 0.000000 3.459606 3.487871 4.725513 3.777635 2.563181 2.961613 1.547542 6.185869 2.942282 5.554141 0.000000 3.433359 3.487441 4.792145 3.381394 2.861635 3.203607 1.966586 5.879950 2.117943 5.700459 0.991266 0.000000 3.601944 4.789214 3.952415 3.742540 2.558770 1.539895 2.935814 3.317835 4.137920 3.198573 3.847969 4.044997 0.000000 4.058555 5.078596 4.641882 4.197672 2.820366 1.952700 2.855052 3.689615 4.156828 4.115755 3.390626 3.657106 0.985491 0.000000 3.886947 3.565933 5.149095 4.341493 3.144099 3.728478 2.149473 7.142714 3.528416 6.182578 0.965728 1.576676 4.732128 4.284985 0.000000 3.847403 5.105285 4.212624 3.620773 3.093452 2.110955 3.452521 2.366538 3.917211 3.422174 4.260901 4.235181 0.984183 1.552078 5.196730 0.000000 3.699240 3.945004 5.003865 2.948368 3.642551 3.793498 3.107566 5.236283 0.969244 5.880263 2.701008 1.739185 4.437319 4.241058 3.258451 4.235729 0.000000 4.103874 4.607032 5.309678 3.298103 3.832254 3.718070 3.360307 4.481272 1.543611 5.862749 2.985528 2.146250 4.012673 3.750175 3.715039 3.685059 0.982196 0.000000 4.730368 5.973575 5.106060 3.960420 4.413583 3.589071 4.709294 0.965142 4.010886 4.400042 5.317897 4.974190 2.771033 3.146248 6.264105 1.788466 4.319793 3.617487 0.000000 4.292022 5.570243 4.505691 3.444475 4.262689 3.535414 4.712908 1.565698 3.898600 3.835194 5.522124 5.151529 3.023214 3.614994 6.427039 2.122335 4.409875 3.881890 0.988372 0.000000 3.648890 4.947940 2.881313 3.936842 3.570368 3.005309 4.522486 4.283116 5.458401 0.969593 5.949549 6.076195 2.967981 3.941435 6.669241 3.066618 6.172953 6.002247 3.955934 3.447310 0.000000 3.588890 4.907749 3.152202 3.899234 3.135484 2.379638 3.992697 3.854884 5.136637 1.523643 5.330025 5.515180 2.063581 3.023543 6.097727 2.294250 5.738925 5.484564 3.499693 3.216032 0.969974 0.000000 5.007296 5.699150 5.927377 5.048958 3.739551 3.235180 3.239116 4.704822 4.266316 5.790821 2.867769 3.130297 2.775521 1.818811 3.674679 3.071603 3.935262 3.393131 4.149115 4.801195 5.717244 4.824184 0.000000 4.490312 4.994483 5.532326 4.650300 3.233020 2.989629 2.537830 5.262484 3.813489 5.700341 1.933151 2.331313 3.022553 2.180817 2.704542 3.428108 3.465364 3.149949 4.575615 5.084678 5.790953 4.959266 0.973746 0.000000 5.023255 5.768602 5.997427 4.787745 3.958015 3.417342 3.486256 4.138718 3.791177 5.892571 3.088486 3.033509 2.910388 2.100926 3.958797 2.887837 3.400268 2.689332 3.561049 4.271715 5.781814 4.942535 0.978724 1.533899 0.000000 3.706596 4.960687 3.510246 2.910083 4.203879 3.740726 4.894943 3.191106 4.157546 2.991563 6.003821 5.660340 3.782121 4.587795 6.790546 3.184937 4.945586 4.741525 2.719242 1.745937 2.832787 3.096763 5.966061 6.036519 5.570828 0.000000 3.546572 4.879942 3.103943 3.126868 3.884924 3.353951 4.702070 3.360684 4.564595 2.133030 5.959679 5.776271 3.348063 4.261122 6.741645 2.926626 5.346839 5.145303 2.952096 2.109537 1.865068 2.234933 5.831575 5.915418 5.585502 0.980631 0.000000 2.920932 4.093409 2.929298 1.984248 3.615358 3.349673 4.252230 3.706118 3.366466 2.974311 5.340302 4.951654 3.747996 4.475697 6.066135 3.267078 4.228664 4.181357 3.020875 2.145691 3.104624 3.305264 5.714104 5.637894 5.329779 0.969496 1.530322 0.000000 5.134057 5.941211 6.115692 4.389105 4.546711 4.026910 4.217610 3.366389 3.144492 6.096260 3.952030 3.422530 3.602725 3.214528 4.822535 3.075807 2.774540 1.798009 2.744806 3.425318 5.952247 5.293677 2.812268 3.119559 1.852507 4.839970 5.167450 4.619582 0.000000 6.040288 6.811972 7.020542 5.200459 5.506331 4.987068 5.150745 3.689231 3.832802 6.972838 4.757284 4.173691 4.479063 4.070507 5.573750 3.886717 3.364001 2.403030 3.248610 3.976717 6.777827 6.135903 3.501344 3.879481 2.524850 5.470315 5.882092 5.311239 0.965150 0.000000 4.912112 5.897902 5.715280 4.102816 4.417163 3.763178 4.312276 2.410219 3.274268 5.480886 4.392430 3.912359 3.170095 3.022410 5.316247 2.440072 3.189425 2.278513 1.774520 2.498014 5.241911 4.635592 3.180294 3.569013 2.321883 4.026677 4.357706 3.946606 0.982276 1.557952 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5572,1.3065,-.1635;-1.6659,2.6705,-.4105;-2.7896,.7529,.2134;-1.0805,.64,-1.3259;-.5938,1.1181,.9659;-.2918,.1563,1.1724;.2559,1.6793,.881;.9435,-3.6973,-.4445;.8121,1.0618,-1.8464;-2.7882,-.9754,1.1547;1.6351,2.3482,.6685;1.7758,2.1213,-.2861;.3715,-1.1607,1.6162;1.2677,-.8142,1.835;1.6478,3.3112,.7404;.5286,-1.7624,.8534;1.7532,1.2913,-1.8143;2.2034,.4539,-1.568;.8321,-2.7521,-.605;-.0729,-2.6361,-.9849;-2.4956,-1.8794,1.3478;-1.6019,-1.7576,1.7046;2.8922,-.0039,1.7228;2.5825,.8983,1.5273;3.066,-.3836,.8376;-1.7213,-2.1984,-1.3583;-2.0618,-2.1932,-.4387;-1.6119,-1.257,-1.5626;2.9535,-1.0343,-.8932;3.6935,-1.4216,-1.3768;2.2475,-1.7172,-.8779; 0.5237352 0.4383140 0.3353006 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.66D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04266437597 -1013.04266438 1 1.009730293199e+03 -4.614276629940e+03 1.483785222336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7621 159.73 0.0239 0.000 60 62 -0.11222 61 62 0.67096 61 64 0.10963 -1012.75741153 2 Singlet-A 7.8272 158.40 0.0729 0.000 60 62 0.65961 60 63 -0.16882 61 62 0.11712 3 Singlet-A 7.8466 158.01 0.0380 0.000 59 62 0.67618 59 63 0.11946 4 Singlet-A 7.9225 156.50 0.0822 0.000 58 62 0.66072 58 63 -0.19420 5 Singlet-A 8.0174 154.64 0.0192 0.000 57 62 0.66109 57 64 0.17668 6 Singlet-A 8.1540 152.05 0.0126 0.000 56 62 0.66924 7 Singlet-A 8.1837 151.50 0.1108 0.000 55 62 0.65558 55 64 0.13764 56 62 -0.11386 8 Singlet-A 8.3451 148.57 0.0716 0.000 54 62 0.66149 54 63 0.17750 9 Singlet-A 8.6305 143.66 0.0036 0.000 60 62 -0.10404 60 63 -0.12460 61 63 0.65720 10 Singlet-A 8.6800 142.84 0.0101 0.000 58 62 0.10023 58 63 0.15104 60 62 0.15939 60 63 0.54993 60 64 0.16389 61 63 0.17409 61 64 -0.21774 11 Singlet-A 8.6873 142.72 0.0046 0.000 60 63 0.22185 61 62 -0.13886 61 64 0.62632 61 66 0.11290 12 Singlet-A 8.7416 141.83 0.0159 0.000 59 62 -0.11716 59 63 0.66881 13 Singlet-A 8.7630 141.49 0.0406 0.000 58 62 0.18758 58 63 0.47841 58 64 0.10441 60 63 -0.25099 60 64 0.33563 14 Singlet-A 8.8078 140.77 0.0027 0.000 57 62 0.11215 57 64 -0.15317 58 63 0.22634 58 64 0.11119 59 62 -0.10347 59 64 0.49946 60 64 -0.30826 15 Singlet-A 8.8253 140.49 0.0069 0.000 58 63 -0.26348 58 64 -0.12242 59 64 0.39272 60 64 0.46887 16 Singlet-A 8.8918 139.44 0.0108 0.000 57 64 -0.25182 58 63 -0.14013 58 64 0.26767 59 64 -0.12644 61 65 0.49932 17 Singlet-A 8.9059 139.22 0.0264 0.000 57 63 -0.12191 57 64 0.22633 58 64 -0.42168 60 64 -0.10362 61 65 0.42274 18 Singlet-A 8.9173 139.04 0.0042 0.000 57 62 -0.13449 57 63 -0.14419 57 64 0.44229 57 66 0.13161 58 63 -0.13753 58 64 0.40737 59 64 0.15927 19 Singlet-A 8.9615 138.35 0.0307 0.000 55 62 -0.12399 57 63 0.60944 57 64 0.19206 57 67 0.12666 20 Singlet-A 8.9799 138.07 0.0005 0.000 60 65 0.66825 PT7225.600S Fri Sep 30 01:20:29 2022 -24.66027 -24.65749 -24.65308 -19.17155 -19.14198 -19.13304 -19.13299 -19.13015 -19.12860 -19.12447 -19.12372 -19.11861 -6.87690 -1.21472 -1.17121 -1.16961 -1.07156 -1.03260 -1.03102 -1.02188 -1.01744 -1.01628 -1.00782 -1.00539 -0.99862 -0.60205 -0.58548 -0.55373 -0.54788 -0.54572 -0.54476 -0.53866 -0.53359 -0.53149 -0.52574 -0.52163 -0.51253 -0.50515 -0.45128 -0.43786 -0.43768 -0.42872 -0.42782 -0.41703 -0.40703 -0.40687 -0.40430 -0.40045 -0.39874 -0.38640 -0.38180 -0.37768 -0.37322 -0.34248 -0.33582 -0.33502 -0.32990 -0.32611 -0.32420 -0.32239 -0.31793 -0.00508 0.02148 0.02360 0.03199 0.05443 0.06354 0.07534 0.08267 0.08657 0.10320 0.11088 0.11855 0.12259 0.12887 0.13418 0.13699 0.14238 0.15669 0.16610 0.16681 0.16899 0.17812 0.18412 0.18758 0.19018 0.19392 0.19868 0.20055 0.21225 0.21372 0.22053 0.22357 0.22850 0.23106 0.23570 0.24061 0.24425 0.25208 0.25373 0.25736 0.25844 0.26390 0.26925 0.27265 0.27858 0.28092 0.28213 0.28625 0.29449 0.29755 0.29911 0.30152 0.31376 0.32062 0.32413 0.33335 0.34405 0.35358 0.37722 0.38553 0.39379 0.39837 0.41795 0.42751 0.45408 0.45838 0.46583 0.46651 0.47297 0.49207 0.50036 0.51046 0.52051 0.52531 0.53224 0.54548 0.55084 0.55561 0.56123 0.56219 0.57343 0.57533 0.58275 0.59281 0.60400 0.61134 0.62620 0.64036 0.65112 0.65702 0.67095 0.69402 0.69559 0.70580 0.72521 0.76675 0.92534 0.93873 0.94198 0.95617 0.97159 0.97325 0.99050 0.99204 1.00601 1.00748 1.01701 1.02339 1.02903 1.04006 1.05016 1.05330 1.05767 1.07320 1.08092 1.08621 1.09593 1.10313 1.10418 1.11860 1.12577 1.14567 1.15768 1.18562 1.18931 1.23033 1.25941 1.26766 1.27824 1.28763 1.29092 1.30583 1.31955 1.32289 1.33708 1.33752 1.34773 1.35576 1.36074 1.37676 1.38368 1.39303 1.39920 1.41003 1.41855 1.42459 1.43327 1.43581 1.44414 1.44708 1.46943 1.48025 1.49077 1.49729 1.50794 1.51507 1.52031 1.53624 1.54807 1.56752 1.57009 1.57927 1.59592 1.61138 1.61680 1.62716 1.65250 1.67327 1.68502 1.69949 1.70250 1.71836 1.74237 1.75496 1.77122 1.77462 1.79732 1.81783 1.82724 1.85404 1.86894 1.97961 2.02101 2.02608 2.03713 2.05231 2.06571 2.09270 2.15191 2.16823 2.19488 2.21212 2.22680 2.24143 2.27670 2.28152 2.31694 2.33581 2.35537 2.36522 2.37692 2.39948 2.40415 2.43397 2.43795 2.47115 2.56794 2.61990 2.63531 2.65798 2.67450 2.68345 2.69215 2.70881 2.72553 2.73700 2.75006 2.77783 2.79093 2.82400 2.83472 2.86051 2.89408 2.94017 3.07812 3.08590 3.09160 3.09489 3.11595 3.12138 3.12406 3.13333 3.13984 3.14591 3.15575 3.16126 3.16766 3.18227 3.20104 3.20354 3.22803 3.29322 3.30705 3.32025 3.32344 3.33356 3.35230 3.36067 3.36728 3.38559 3.46633 3.63558 3.67817 3.69103 3.70565 3.72582 3.73051 3.74436 3.75703 3.77483 3.79651 3.79953 3.80518 3.81724 3.83887 3.84003 3.87869 3.89617 3.90406 3.91206 3.91883 3.92437 3.93153 3.94096 3.95149 3.95726 3.97030 4.02520 4.08126 4.23768 4.25193 4.38202 4.63361 4.64806 5.01464 5.01698 5.02449 5.03836 5.04885 5.05408 5.05746 5.07318 5.12390 5.35839 5.37719 5.42782 5.44044 5.44272 5.45814 5.49295 5.50225 5.54443 5.63750 5.64795 5.66463 5.67549 5.67859 5.69237 5.72153 5.72759 5.76445 6.31659 6.32868 6.35579 6.40103 6.43789 6.44233 6.52499 6.60964 6.63023 14.54732 49.88874 49.89844 49.90931 49.91768 49.92581 49.93349 49.94350 49.95232 49.98659 66.82645 66.83624 66.84541 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.954202 -0.394566 -0.422639 -0.423964 -0.872071 0.581149 0.570281 0.345607 0.283418 0.301958 -0.789968 0.404437 -0.878635 0.431743 0.364771 0.436493 -0.659959 0.394285 -0.798082 0.426310 -0.636149 0.345737 -0.707577 0.358602 0.364826 -0.693984 0.375070 0.315936 -0.752064 0.358662 0.416169 -0.00000 8.1978 -2.4625 -0.2931 8.5647 -97.4188 -73.2730 -97.0740 -7.0037 -8.8736 10.4792 -8.1635 15.9823 -7.8187 -7.0037 -8.8736 10.4792 58.8527 -15.1083 -9.0439 85.6334 -10.0908 -44.1090 -7.7652 8.2626 13.5957 19.9836 -1944.8689 -1183.2931 -836.1084 -148.9808 -154.5980 -40.4173 71.7558 -26.7286 36.5974 -597.6452 -530.3943 -426.1743 78.1500 3.0923 -68.0211 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-206 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0426644 RMSD=1.776e-09 PG=C01 [X(B1F3H18O9)] 0 0.8399497811 -1.8628574039 -0.4719814336 0 2.1304971286 -2.2977450018 -0.7528516292 0 -0.1002209973 -2.885667621 -0.6648223768 0 0.7647070521 -1.4051229385 0.872370952 0 0.5156305456 -0.7448811024 -1.4123130398 0 -0.3491722857 -0.2160284597 -1.2354405177 0 1.2646142868 -0.056404887 -1.5082611309 0 -2.9522533845 1.613796876 1.7421899758 0 1.8013693618 0.2668418165 1.2731708601 0 -1.9894081961 -2.3859461567 -0.8973264911 0 2.2880461175 1.1043979366 -1.5050785657 0 2.4527038865 1.1675970907 -0.5296287184 0 -1.5272775461 0.7702898176 -1.1328693089 0 -1.0668189335 1.5896492823 -1.4292156688 0 3.1352502014 0.9154346419 -1.9283613243 0 -1.7639920844 0.9559570049 -0.1957942618 0 2.2329739355 1.1311783038 1.1952351151 0 1.5034893554 1.7812830527 1.2948632699 0 -2.0707988078 1.2789079429 1.5363098698 0 -2.0595509593 0.329329081 1.8102683186 0 -2.799774053 -1.8806047405 -0.7298512895 0 -2.5910110808 -0.9969130557 -1.0709624621 0 0.1105001686 2.9696521441 -1.5618300477 0 0.9158032779 2.4477917928 -1.7271506715 0 0.1211885216 3.1072391664 -0.5928837356 0 -1.9464429148 -1.4088329711 1.9298364138 0 -2.3489480595 -1.6214067115 1.0612519219 0 -0.9978036469 -1.5349150314 1.7745630564 0 0.1116661952 2.9186705975 1.2499759088 0 0.1166780971 3.6571774594 1.8713433276 0 -0.686747283 2.3869195161 1.4612630528 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8399,-1.8629,-.472;2.1305,-2.2977,-.7529;-.1002,-2.8857,-.6648;.7647,-1.4051,.8724;.5156,-.7449,-1.4123;-.3492,-.216,-1.2354;1.2646,-.0564,-1.5083;-2.9523,1.6138,1.7422;1.8014,.2668,1.2732;-1.9894,-2.3859,-.8973;2.288,1.1044,-1.5051;2.4527,1.1676,-.5296;-1.5273,.7703,-1.1329;-1.0668,1.5896,-1.4292;3.1353,.9154,-1.9284;-1.764,.956,-.1958;2.233,1.1312,1.1952;1.5035,1.7813,1.2949;-2.0708,1.2789,1.5363;-2.0596,.3293,1.8103;-2.7998,-1.8806,-.7299;-2.591,-.9969,-1.071;.1105,2.9697,-1.5618;.9158,2.4478,-1.7272;.1212,3.1072,-.5929;-1.9464,-1.4088,1.9298;-2.3489,-1.6214,1.0613;-.9978,-1.5349,1.7746;.1117,2.9187,1.25;.1167,3.6572,1.8713;-.6867,2.3869,1.4613; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1107.7436655401 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0364995912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390513 0.000000 1.402587 2.308572 0.000000 1.422134 2.302934 2.302841 0.000000 1.496422 2.335395 2.349677 2.391179 0.000000 2.170006 3.273407 2.741269 2.664121 1.029006 0.000000 2.125438 2.518730 3.252521 2.781431 1.021852 1.644451 0.000000 5.600936 6.881842 5.845766 4.866853 5.247901 4.357818 5.580052 0.000000 2.916420 3.284844 4.160550 2.007679 3.144604 3.339330 2.851133 4.962983 0.000000 2.908575 4.123381 1.967945 3.417454 3.038672 2.741029 4.048292 4.887951 5.110610 0.000000 3.459606 3.487871 4.725513 3.777635 2.563181 2.961613 1.547542 6.185869 2.942282 5.554141 0.000000 3.433359 3.487441 4.792145 3.381394 2.861635 3.203607 1.966586 5.879950 2.117943 5.700459 0.991266 0.000000 3.601944 4.789214 3.952415 3.742540 2.558770 1.539895 2.935814 3.317835 4.137920 3.198573 3.847969 4.044997 0.000000 4.058555 5.078596 4.641882 4.197672 2.820366 1.952700 2.855052 3.689615 4.156828 4.115755 3.390626 3.657106 0.985491 0.000000 3.886947 3.565933 5.149095 4.341493 3.144099 3.728478 2.149473 7.142714 3.528416 6.182578 0.965728 1.576676 4.732128 4.284985 0.000000 3.847403 5.105285 4.212624 3.620773 3.093452 2.110955 3.452521 2.366538 3.917211 3.422174 4.260901 4.235181 0.984183 1.552078 5.196730 0.000000 3.699240 3.945004 5.003865 2.948368 3.642551 3.793498 3.107566 5.236283 0.969244 5.880263 2.701008 1.739185 4.437319 4.241058 3.258451 4.235729 0.000000 4.103874 4.607032 5.309678 3.298103 3.832254 3.718070 3.360307 4.481272 1.543611 5.862749 2.985528 2.146250 4.012673 3.750175 3.715039 3.685059 0.982196 0.000000 4.730368 5.973575 5.106060 3.960420 4.413583 3.589071 4.709294 0.965142 4.010886 4.400042 5.317897 4.974190 2.771033 3.146248 6.264105 1.788466 4.319793 3.617487 0.000000 4.292022 5.570243 4.505691 3.444475 4.262689 3.535414 4.712908 1.565698 3.898600 3.835194 5.522124 5.151529 3.023214 3.614994 6.427039 2.122335 4.409875 3.881890 0.988372 0.000000 3.648890 4.947940 2.881313 3.936842 3.570368 3.005309 4.522486 4.283116 5.458401 0.969593 5.949549 6.076195 2.967981 3.941435 6.669241 3.066618 6.172953 6.002247 3.955934 3.447310 0.000000 3.588890 4.907749 3.152202 3.899234 3.135484 2.379638 3.992697 3.854884 5.136637 1.523643 5.330025 5.515180 2.063581 3.023543 6.097727 2.294250 5.738925 5.484564 3.499693 3.216032 0.969974 0.000000 5.007296 5.699150 5.927377 5.048958 3.739551 3.235180 3.239116 4.704822 4.266316 5.790821 2.867769 3.130297 2.775521 1.818811 3.674679 3.071603 3.935262 3.393131 4.149115 4.801195 5.717244 4.824184 0.000000 4.490312 4.994483 5.532326 4.650300 3.233020 2.989629 2.537830 5.262484 3.813489 5.700341 1.933151 2.331313 3.022553 2.180817 2.704542 3.428108 3.465364 3.149949 4.575615 5.084678 5.790953 4.959266 0.973746 0.000000 5.023255 5.768602 5.997427 4.787745 3.958015 3.417342 3.486256 4.138718 3.791177 5.892571 3.088486 3.033509 2.910388 2.100926 3.958797 2.887837 3.400268 2.689332 3.561049 4.271715 5.781814 4.942535 0.978724 1.533899 0.000000 3.706596 4.960687 3.510246 2.910083 4.203879 3.740726 4.894943 3.191106 4.157546 2.991563 6.003821 5.660340 3.782121 4.587795 6.790546 3.184937 4.945586 4.741525 2.719242 1.745937 2.832787 3.096763 5.966061 6.036519 5.570828 0.000000 3.546572 4.879942 3.103943 3.126868 3.884924 3.353951 4.702070 3.360684 4.564595 2.133030 5.959679 5.776271 3.348063 4.261122 6.741645 2.926626 5.346839 5.145303 2.952096 2.109537 1.865068 2.234933 5.831575 5.915418 5.585502 0.980631 0.000000 2.920932 4.093409 2.929298 1.984248 3.615358 3.349673 4.252230 3.706118 3.366466 2.974311 5.340302 4.951654 3.747996 4.475697 6.066135 3.267078 4.228664 4.181357 3.020875 2.145691 3.104624 3.305264 5.714104 5.637894 5.329779 0.969496 1.530322 0.000000 5.134057 5.941211 6.115692 4.389105 4.546711 4.026910 4.217610 3.366389 3.144492 6.096260 3.952030 3.422530 3.602725 3.214528 4.822535 3.075807 2.774540 1.798009 2.744806 3.425318 5.952247 5.293677 2.812268 3.119559 1.852507 4.839970 5.167450 4.619582 0.000000 6.040288 6.811972 7.020542 5.200459 5.506331 4.987068 5.150745 3.689231 3.832802 6.972838 4.757284 4.173691 4.479063 4.070507 5.573750 3.886717 3.364001 2.403030 3.248610 3.976717 6.777827 6.135903 3.501344 3.879481 2.524850 5.470315 5.882092 5.311239 0.965150 0.000000 4.912112 5.897902 5.715280 4.102816 4.417163 3.763178 4.312276 2.410219 3.274268 5.480886 4.392430 3.912359 3.170095 3.022410 5.316247 2.440072 3.189425 2.278513 1.774520 2.498014 5.241911 4.635592 3.180294 3.569013 2.321883 4.026677 4.357706 3.946606 0.982276 1.557952 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5572,1.3065,-.1635;-1.6659,2.6705,-.4105;-2.7896,.7529,.2134;-1.0805,.64,-1.3259;-.5938,1.1181,.9659;-.2918,.1563,1.1724;.2559,1.6793,.881;.9435,-3.6973,-.4445;.8121,1.0618,-1.8464;-2.7882,-.9754,1.1547;1.6351,2.3482,.6685;1.7758,2.1213,-.2861;.3715,-1.1607,1.6162;1.2677,-.8142,1.835;1.6478,3.3112,.7404;.5286,-1.7624,.8534;1.7532,1.2913,-1.8143;2.2034,.4539,-1.568;.8321,-2.7521,-.605;-.0729,-2.6361,-.9849;-2.4956,-1.8794,1.3478;-1.6019,-1.7576,1.7046;2.8922,-.0039,1.7228;2.5825,.8983,1.5273;3.066,-.3836,.8376;-1.7213,-2.1984,-1.3583;-2.0618,-2.1932,-.4387;-1.6119,-1.257,-1.5626;2.9535,-1.0343,-.8932;3.6935,-1.4216,-1.3768;2.2475,-1.7172,-.8779; 0.5237352 0.4383140 0.3353006 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.37D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04959236110 -1013.08914131224 -0.039548951140 -1013.08932190238 -0.000180590135 -1013.08948073281 -0.000158830434 -1013.08949102674 -0.000010293933 -1013.08949191076 -0.000000884015 -1013.08949193848 -0.000000027725 -1013.08949194845 -0.000000009965 -1013.08949194857 -0.000000000116 -1013.08949195 9 1.009602354995e+03 -4.614666559647e+03 1.484256262675e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. Fock matrices will be formed incrementally for 20 cycles. PT3312S Fri Sep 30 01:27:51 2022 -24.65806 -24.65531 -24.65093 -19.16923 -19.14143 -19.13281 -19.13257 -19.12954 -19.12833 -19.12415 -19.12354 -19.11858 -6.86623 -1.21063 -1.16795 -1.16616 -1.06907 -1.03154 -1.02987 -1.02075 -1.01618 -1.01513 -1.00667 -1.00414 -0.99746 -0.59839 -0.58309 -0.55174 -0.54664 -0.54380 -0.54338 -0.53715 -0.53224 -0.52993 -0.52468 -0.51990 -0.50986 -0.50223 -0.45073 -0.43674 -0.43665 -0.42815 -0.42701 -0.41642 -0.40667 -0.40640 -0.40381 -0.39997 -0.39835 -0.38600 -0.38095 -0.37724 -0.37298 -0.34235 -0.33600 -0.33480 -0.33014 -0.32622 -0.32435 -0.32253 -0.31817 -0.00564 0.02077 0.02280 0.03125 0.05294 0.06200 0.07387 0.08053 0.08533 0.10106 0.10914 0.11620 0.12136 0.12668 0.13293 0.13399 0.14038 0.15349 0.16220 0.16490 0.16666 0.17391 0.18084 0.18343 0.18639 0.18951 0.19384 0.19651 0.20596 0.20803 0.21600 0.21783 0.22195 0.22635 0.23028 0.23624 0.24082 0.24580 0.24691 0.25304 0.25457 0.25970 0.26181 0.26764 0.26991 0.27208 0.27631 0.28091 0.28481 0.28640 0.29224 0.29531 0.30184 0.30630 0.31443 0.31675 0.32776 0.34497 0.37004 0.37562 0.37987 0.38601 0.39760 0.40758 0.42053 0.42951 0.43191 0.44763 0.44927 0.45780 0.46430 0.47621 0.47960 0.48837 0.50341 0.51071 0.51202 0.51613 0.52125 0.52611 0.53007 0.53859 0.54321 0.55273 0.56186 0.56457 0.56665 0.57100 0.58146 0.58561 0.60056 0.60459 0.61534 0.62168 0.62441 0.63152 0.64231 0.65635 0.66582 0.66769 0.68216 0.68379 0.69839 0.70303 0.70500 0.71691 0.73143 0.74982 0.75178 0.75953 0.76397 0.77195 0.79039 0.79558 0.81385 0.82291 0.83452 0.84217 0.84410 0.85469 0.86232 0.87136 0.87503 0.88669 0.88977 0.89151 0.90564 0.91540 0.91757 0.92095 0.93414 0.93888 0.94850 0.95203 0.95926 0.96612 0.97397 0.98877 0.99653 1.00963 1.01185 1.01373 1.01930 1.02341 1.02986 1.03211 1.04315 1.04557 1.04848 1.05237 1.06978 1.08034 1.08333 1.08645 1.10314 1.10636 1.10859 1.12495 1.12708 1.13276 1.13641 1.14459 1.14878 1.15846 1.16872 1.17976 1.18681 1.19717 1.19828 1.21453 1.21923 1.22539 1.23476 1.24002 1.24954 1.26285 1.26710 1.27296 1.27517 1.28251 1.29546 1.29865 1.30807 1.31799 1.32578 1.32856 1.34401 1.35195 1.35508 1.36497 1.37328 1.38368 1.38524 1.39463 1.40227 1.40699 1.41804 1.42839 1.43492 1.44081 1.45258 1.45858 1.47101 1.47481 1.47999 1.49404 1.50722 1.51581 1.52530 1.53212 1.53599 1.54384 1.55139 1.55642 1.57159 1.58523 1.59135 1.60125 1.60820 1.61646 1.62764 1.64338 1.65693 1.65898 1.67648 1.69469 1.70532 1.71204 1.72909 1.75134 1.75998 1.78646 1.79752 1.81042 1.82406 1.82989 1.85373 1.89033 1.90617 1.93108 1.94395 1.96074 1.98739 2.00286 2.01099 2.02644 2.04195 2.06590 2.09235 2.11237 2.11721 2.12712 2.13463 2.15393 2.16757 2.17764 2.19571 2.21832 2.24014 2.25655 2.26592 2.27217 2.30884 2.32828 2.33737 2.36817 2.38558 2.44741 2.53273 2.56562 2.62218 2.64366 2.69695 2.72234 2.73082 2.75308 2.75665 2.78242 2.78543 2.79959 2.81394 2.82420 2.83757 2.84624 2.86031 2.90283 2.92013 2.94093 2.96842 2.99724 3.00443 3.01884 3.07262 3.09912 3.15386 3.17107 3.18549 3.19632 3.20398 3.22176 3.23720 3.24441 3.27842 3.28999 3.29449 3.31005 3.32007 3.33185 3.34885 3.35341 3.36837 3.37719 3.38317 3.39721 3.40672 3.41160 3.43168 3.43637 3.43845 3.44162 3.45802 3.47437 3.48173 3.48568 3.49950 3.50475 3.52257 3.52592 3.53998 3.54953 3.55617 3.56573 3.58223 3.59154 3.60160 3.61599 3.62931 3.65268 3.68396 3.72188 3.81522 3.84013 3.85018 3.85630 3.87235 3.89790 3.93903 3.95052 4.01096 4.02071 4.04103 4.05079 4.06437 4.10612 4.12781 4.14087 4.14312 4.15577 4.16888 4.18733 4.20400 4.22090 4.23582 4.24158 4.26451 4.26782 4.28855 4.30683 4.32469 4.34445 4.35077 4.36405 4.38390 4.39058 4.39950 4.41781 4.44477 4.63358 4.64409 4.64919 4.65401 4.65760 4.66890 4.68589 4.69247 4.70122 4.71388 4.72267 4.73845 4.75375 4.76457 4.77907 4.78742 4.80199 4.82695 4.83555 4.83840 4.85879 4.86337 4.87027 4.88340 4.90126 4.90454 4.92543 4.94126 4.96475 4.97167 4.98515 5.00934 5.02789 5.03493 5.03825 5.04053 5.04738 5.09010 5.10413 5.12180 5.13530 5.17232 5.18605 5.19424 5.19746 5.21164 5.22007 5.22515 5.24844 5.25481 5.26641 5.27059 5.27712 5.29489 5.29722 5.30886 5.31434 5.32512 5.32999 5.35033 5.36532 5.36809 5.37197 5.38104 5.38568 5.38991 5.41154 5.41584 5.42496 5.43439 5.44407 5.45391 5.45681 5.46013 5.47514 5.48067 5.49075 5.51030 5.53011 5.56450 5.58125 5.58776 5.59688 5.60176 5.60615 5.61212 5.61993 5.62414 5.63984 5.65532 5.66111 5.67734 5.68896 5.70503 5.72691 5.73970 5.75080 5.76966 5.77535 5.79283 5.80631 5.82166 5.82806 5.85952 5.90133 5.91370 5.92696 5.94092 5.98830 6.08472 6.42091 6.45134 6.50449 6.50898 6.56223 6.60932 6.63802 6.64453 6.65361 6.66823 6.67811 6.71176 6.73548 6.75411 6.76725 6.78575 6.85930 6.90766 6.91165 6.93811 6.94988 6.95851 6.98129 6.98679 6.99783 7.01141 7.02463 7.03216 7.04449 7.04561 7.07123 7.07512 7.08400 7.10121 7.10696 7.13497 7.13845 7.16443 7.17512 7.22523 7.34648 7.37037 7.40553 7.43697 7.45640 7.64666 8.03887 8.04984 14.36642 14.37119 14.37289 14.37972 14.38277 14.38800 14.39015 14.39271 14.39395 14.40289 14.40922 14.42018 14.42375 14.43690 14.43950 14.44190 14.45155 14.45905 14.46278 14.47483 14.48328 14.48930 14.50144 14.50554 14.52250 14.56531 14.61532 14.67229 14.68364 14.69254 14.69459 14.69783 14.70343 14.70919 14.71604 14.76932 14.96236 15.04582 15.05607 15.07370 15.08277 15.08954 15.09222 15.09569 15.12471 16.00947 19.33816 19.34825 19.35483 19.37590 19.38064 19.38409 19.40453 19.41595 19.44656 19.48290 19.49072 19.55187 19.58174 19.61700 19.61981 50.02164 50.03625 50.04268 50.04945 50.06155 50.06601 50.08776 50.09465 50.11878 66.98275 67.06983 67.07550 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.223186 -0.424279 -0.452839 -0.460021 -1.154922 0.737061 0.614435 0.289347 0.311089 0.315858 -0.780934 0.466144 -0.910219 0.418084 0.316210 0.480410 -0.770449 0.445434 -0.800893 0.481138 -0.644398 0.319063 -0.766727 0.348327 0.398785 -0.751973 0.404334 0.322125 -0.736162 0.316450 0.446337 -0.00000 8.1538 -2.5310 -0.2122 8.5402 -96.1910 -72.3958 -95.7927 -6.3474 -8.5514 10.2041 -8.0645 15.7307 -7.6662 -6.3474 -8.5514 10.2041 58.6324 -16.3362 -8.3718 83.2714 -10.9969 -42.7904 -6.7160 7.9812 13.2881 19.3089 -1928.6543 -1176.1927 -827.7792 -143.9624 -151.6312 -33.8716 70.9916 -22.9966 34.7775 -590.4365 -522.1001 -420.3655 75.0826 2.3469 -64.3126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-206 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF2water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0894919 RMSD=9.445e-09 Dipole=-0.0665676,3.3101824,0.5725474 Quadrupole=2.6410187,-5.1531654,2.5121467,-3.9576826,-9.3590311,9.9839606 PG=C01 [X(B1F3H18O9)] 0 0.8399497811 -1.8628574039 -0.4719814336 0 2.1304971286 -2.2977450018 -0.7528516292 0 -0.1002209973 -2.885667621 -0.6648223768 0 0.7647070521 -1.4051229385 0.872370952 0 0.5156305456 -0.7448811024 -1.4123130398 0 -0.3491722857 -0.2160284597 -1.2354405177 0 1.2646142868 -0.056404887 -1.5082611309 0 -2.9522533845 1.613796876 1.7421899758 0 1.8013693618 0.2668418165 1.2731708601 0 -1.9894081961 -2.3859461567 -0.8973264911 0 2.2880461175 1.1043979366 -1.5050785657 0 2.4527038865 1.1675970907 -0.5296287184 0 -1.5272775461 0.7702898176 -1.1328693089 0 -1.0668189335 1.5896492823 -1.4292156688 0 3.1352502014 0.9154346419 -1.9283613243 0 -1.7639920844 0.9559570049 -0.1957942618 0 2.2329739355 1.1311783038 1.1952351151 0 1.5034893554 1.7812830527 1.2948632699 0 -2.0707988078 1.2789079429 1.5363098698 0 -2.0595509593 0.329329081 1.8102683186 0 -2.799774053 -1.8806047405 -0.7298512895 0 -2.5910110808 -0.9969130557 -1.0709624621 0 0.1105001686 2.9696521441 -1.5618300477 0 0.9158032779 2.4477917928 -1.7271506715 0 0.1211885216 3.1072391664 -0.5928837356 0 -1.9464429148 -1.4088329711 1.9298364138 0 -2.3489480595 -1.6214067115 1.0612519219 0 -0.9978036469 -1.5349150314 1.7745630564 0 0.1116661952 2.9186705975 1.2499759088 0 0.1166780971 3.6571774594 1.8713433276 0 -0.686747283 2.3869195161 1.4612630528