Gaussian 16 GINC-CIBELES2-099 LAMSABHI Optimization 9Agua-BF3 CONF149 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:-.7759,-1.8291,-.6831;-2.0304,-1.5961,-1.2267;-.7295,-1.2816,.6205;-.5049,-3.1882,-.6108;.2431,-1.1906,-1.5562;1.2149,-1.3888,-1.2959;.1463,-.1233,-1.7591;.7779,.9451,2.6817;-2.4772,1.6744,-.5851;2.3978,.2198,1.6137;.065,1.1902,-2.0471;-.8749,1.4719,-1.8985;2.6547,-1.6403,-.8925;2.6564,-2.4613,-.3882;.6044,1.6822,-1.3811;2.8518,-.9311,-.2342;-2.4796,1.8629,-1.5457;-2.9789,1.1347,-1.9295;1.2125,.0666,2.7823;.6057,-.545,2.3516;2.9924,.3805,.8338;3.8679,.5578,1.1936;1.533,2.4406,-.1598;2.1587,1.7518,.1594;2.0809,3.1659,-.4772;-2.2171,1.2364,1.1289;-1.8128,.3618,1.0516;-3.0221,1.0967,1.6392;.0445,2.488,2.2673;-.8098,2.1484,1.947;.5544,2.6364,1.4514; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212118/Gau-14931.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212118/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF1 #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 CONF149 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 R33 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 15 16 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 26 19 21 12 15 17 14 16 23 21 18 20 22 24 24 25 31 27 28 30 30 31 1.387 1.4146 1.3877 1.4861 1.0254 1.0907 1.5162 1.3472 0.9853 1.7579 0.9789 1.7881 1.6715 0.9939 0.9924 0.9882 1.6889 0.9636 0.9874 1.7114 1.6973 0.9628 0.9632 0.963 1.7408 0.9838 0.9628 1.8953 0.9666 0.9633 1.866 0.9735 0.9735 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 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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 10 10 10 10 16 16 22 15 15 15 24 24 25 9 9 9 27 27 28 8 8 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 10 20 20 16 22 24 22 24 24 24 25 31 25 31 31 27 28 30 28 30 30 30 31 31 109.0149 111.1955 108.525 108.9449 110.6488 108.5146 114.6834 117.9583 108.6965 107.5653 107.9611 105.9512 106.3976 104.3481 105.2294 99.0977 104.2838 103.5494 99.1868 104.0421 101.0902 108.619 106.2932 98.3265 116.9185 108.9842 115.7906 105.4494 114.0378 111.858 105.8104 97.1762 119.7499 101.8757 114.946 114.2211 105.1122 99.3142 117.9625 97.9009 96.4762 103.7127 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 5 19 17 19 11 11 13 21 26 23 5 5 19 17 19 11 11 13 21 26 23 6 7 8 9 10 12 15 16 24 30 31 6 7 8 9 10 12 15 16 24 30 31 13 11 29 26 21 17 23 21 23 29 29 13 11 29 26 21 17 23 21 23 29 29 8 8 1 1 1 1 3 3 1 6 1 8 8 1 1 1 1 3 3 1 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.615 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 181.3579 174.2116 173.553 174.6978 175.9383 176.2402 174.3034 171.0933 167.6124 166.542 181.0315 178.1547 185.4573 173.8304 172.678 177.9559 179.0458 185.1845 173.5659 180.8189 173.9126 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 D60 D61 D62 D63 D64 D65 D66 D67 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 7 7 7 12 12 12 6 6 6 14 14 14 12 12 12 18 18 18 8 8 8 20 20 20 10 10 20 20 10 10 10 16 16 16 22 22 22 15 15 24 24 25 25 9 9 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 23 23 21 21 21 21 21 21 26 26 26 26 26 26 21 21 21 21 21 21 29 29 29 29 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 24 25 31 24 25 31 10 22 24 10 22 24 27 28 30 27 28 30 16 22 24 16 22 24 30 31 30 31 15 25 31 15 25 31 15 25 31 8 30 8 30 8 30 8 31 8 31 8 31 -173.8122 56.1459 66.6182 -63.4238 -52.8594 177.0987 -21.6314 92.8064 -154.8528 -40.415 23.8326 -87.0182 157.6383 46.7874 63.1095 -43.5744 -50.9022 -157.5861 23.2042 138.8506 -80.5561 137.2626 -107.0909 33.5023 65.8527 -172.5814 -38.9105 -44.9167 76.6492 -149.68 -49.9195 -162.8028 54.5021 55.1304 -57.7529 159.552 -125.8312 104.5976 -14.6118 -20.3015 -149.8727 90.918 114.6973 10.3092 12.1777 -92.2105 -98.5513 138.389 14.5105 12.9436 -110.1161 126.0054 149.6361 26.5764 -97.302 90.9824 -6.7212 -16.8902 -114.5938 -129.0818 133.2146 -121.9402 -25.0358 -16.4313 80.4732 95.0863 -168.0092 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|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 1089.3635539432 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= 1.67D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 33 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00206 0.00249 0.00275 0.00320 0.00343 0.00414 0.00469 0.00592 0.00670 0.00779 0.01107 0.01271 0.01401 0.01480 0.01772 0.02005 0.02224 0.02899 0.03010 0.03211 0.03409 0.03734 0.04108 0.04178 0.04241 0.04697 0.04802 0.04996 0.05199 0.05271 0.05390 0.05534 0.05641 0.05692 0.06011 0.06171 0.06225 0.06428 0.06685 0.06856 0.06934 0.07209 0.07479 0.07577 0.07766 0.08033 0.08177 0.08244 0.08557 0.08636 0.08960 0.09543 0.10082 0.10902 0.11577 0.11889 0.12058 0.12341 0.12702 0.20762 0.24826 0.25540 0.28731 0.32876 0.33675 0.39631 0.41180 0.44048 0.45735 0.47009 0.47718 0.47947 0.48154 0.49470 0.49679 0.50594 0.51926 0.52332 0.53697 0.54560 0.54790 0.54814 0.54886 0.54949 0.55322 0.99203 -1.35118493e-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 R33 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 A60 A61 A62 A63 A64 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 D60 D61 D62 D63 D64 D65 D66 D67 2.63701 2.70973 2.63694 2.80539 1.93014 1.99014 2.91937 2.72887 1.85999 3.42384 1.85556 3.37246 3.27142 1.87219 1.86645 1.86090 3.30490 1.82572 1.86614 3.32774 3.28256 1.82448 1.83243 1.82457 3.39301 1.85800 1.82405 3.50088 1.83768 1.82486 3.50317 1.84679 1.84779 1.89514 1.95737 1.89345 1.89902 1.92517 1.89387 2.01514 2.03891 1.91338 1.88201 1.88556 1.85759 1.90502 1.83941 1.84519 1.73373 1.83344 1.86714 1.73117 1.80956 1.77883 1.78549 1.85839 1.69403 2.05539 1.93062 2.07318 1.88929 2.03789 1.74904 1.85581 1.78144 2.12612 1.82219 2.06113 1.83734 1.84831 1.76890 2.08610 1.66276 1.65811 1.83522 3.15212 3.17202 2.99775 3.05535 2.98739 3.07693 3.07034 3.01287 2.91855 2.99840 3.01103 3.18306 3.11539 3.24452 2.96900 3.01349 3.14376 3.09713 3.25482 3.01158 3.24376 2.98204 -2.99537 0.99938 1.21410 -1.07434 -0.86460 3.13014 -0.33134 1.67890 -2.67841 -0.66817 0.43539 -1.54564 2.78523 0.80421 0.96488 -0.92851 -1.04208 -2.93547 0.41498 2.50255 -1.43339 2.41628 -1.77934 0.56791 1.05775 3.10533 -0.70839 -0.93557 1.11201 -2.70171 -0.87942 -2.94402 0.95100 1.02340 -1.04120 2.85382 -2.25391 1.82633 -0.31188 -0.41875 -2.62169 1.52328 2.15601 0.31715 0.35697 -1.48189 -1.57325 2.46011 0.20384 0.24173 -2.00810 2.01882 2.76087 0.51103 -1.74523 1.59056 -0.06268 -0.33513 -1.98838 -2.37108 2.25886 -2.17232 -0.51635 -0.29361 1.36236 1.69390 -2.93332 -0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00000 -0.00002 -0.00004 -0.00001 0.00001 -0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 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 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00008 0.00001 0.00007 0.00004 0.00010 -0.00003 -0.00036 0.00000 0.00005 0.00002 0.00001 0.00009 0.00001 0.00002 0.00002 -0.00024 0.00002 0.00000 -0.00013 0.00001 0.00002 0.00003 0.00002 -0.00018 0.00003 0.00001 0.00008 0.00004 0.00001 -0.00021 0.00003 0.00002 -0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00003 0.00008 -0.00008 -0.00000 0.00003 0.00024 0.00005 -0.00018 0.00013 -0.00002 0.00009 0.00003 -0.00002 0.00009 -0.00006 -0.00014 0.00010 -0.00002 0.00008 0.00001 -0.00009 -0.00003 0.00007 -0.00002 -0.00005 -0.00001 -0.00003 0.00005 -0.00009 0.00012 -0.00018 -0.00003 -0.00002 0.00016 0.00002 0.00014 0.00003 0.00003 0.00002 -0.00045 -0.00011 -0.00022 -0.00028 -0.00017 0.00005 0.00006 0.00044 -0.00015 -0.00013 -0.00060 -0.00004 0.00009 -0.00024 -0.00001 0.00015 0.00030 0.00023 -0.00019 -0.00014 0.00028 0.00027 0.00033 0.00033 0.00029 0.00028 -0.00022 0.00005 -0.00023 0.00004 0.00031 0.00035 0.00029 0.00033 0.00002 0.00000 -0.00024 -0.00026 0.00007 0.00015 0.00014 0.00018 0.00026 0.00025 -0.00005 0.00009 -0.00016 0.00005 0.00020 -0.00005 -0.00008 -0.00001 -0.00018 -0.00007 0.00000 -0.00017 -0.00008 -0.00022 -0.00019 -0.00017 -0.00031 -0.00028 -0.00001 -0.00004 0.00016 0.00013 -0.00014 -0.00007 -0.00016 0.00001 0.00009 -0.00001 -0.00022 -0.00015 -0.00024 0.00028 0.00026 0.00025 0.00022 0.00029 0.00026 -0.00011 0.00011 -0.00020 0.00002 -0.00011 0.00011 -0.00001 0.00006 -0.00003 -0.00007 0.00004 0.00004 -0.00019 -0.00019 -0.00000 0.00022 -0.00001 -0.00002 -0.00018 0.00001 0.00001 -0.00001 -0.00010 -0.00000 -0.00001 -0.00005 0.00021 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00008 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-0.00009 -0.00006 -0.00022 -0.00021 -0.00000 -0.00016 -0.00015 -0.00002 -0.00014 -0.00008 -0.00021 -0.00004 -0.00017 0.00013 0.00009 -0.00011 -0.00015 -0.00010 -0.00014 0.00001 0.00013 -0.00003 0.00000 0.00008 0.00014 -0.00022 -0.00056 -0.00000 0.00027 0.00001 -0.00001 -0.00009 0.00002 0.00003 0.00001 -0.00034 0.00002 -0.00000 -0.00018 0.00022 0.00001 0.00004 0.00001 -0.00018 0.00002 0.00000 0.00015 0.00004 0.00001 -0.00041 0.00003 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00002 -0.00011 0.00011 0.00004 0.00030 0.00005 -0.00028 0.00023 -0.00001 0.00020 0.00001 0.00001 -0.00003 -0.00009 -0.00016 0.00000 0.00005 0.00011 0.00008 -0.00013 -0.00007 0.00014 0.00003 -0.00019 -0.00002 -0.00003 0.00009 -0.00028 0.00013 -0.00018 -0.00002 -0.00001 0.00027 0.00014 0.00011 0.00003 -0.00015 -0.00005 -0.00047 -0.00008 -0.00037 -0.00011 -0.00031 0.00007 0.00006 0.00018 0.00012 0.00007 -0.00017 0.00004 -0.00002 0.00000 0.00010 0.00007 0.00024 0.00009 -0.00003 -0.00022 0.00025 0.00017 0.00032 0.00024 0.00029 0.00021 0.00002 0.00027 0.00001 0.00026 0.00019 0.00023 0.00009 0.00013 0.00015 0.00007 -0.00024 -0.00031 -0.00019 -0.00005 -0.00008 -0.00008 0.00005 0.00003 0.00007 0.00025 -0.00002 0.00024 0.00042 0.00015 -0.00009 0.00010 -0.00025 -0.00002 0.00017 -0.00017 -0.00021 -0.00032 -0.00035 -0.00036 -0.00047 -0.00050 0.00032 0.00029 0.00055 0.00052 -0.00009 -0.00017 -0.00025 -0.00005 -0.00014 -0.00022 -0.00023 -0.00031 -0.00040 0.00027 0.00011 0.00017 0.00002 0.00025 0.00009 0.00002 0.00020 -0.00031 -0.00013 -0.00021 -0.00003 2.63702 2.70986 2.63692 2.80539 1.93021 1.99029 2.91915 2.72832 1.85998 3.42411 1.85557 3.37245 3.27132 1.87221 1.86648 1.86091 3.30456 1.82574 1.86614 3.32756 3.28278 1.82449 1.83248 1.82458 3.39283 1.85802 1.82406 3.50103 1.83772 1.82487 3.50276 1.84682 1.84779 1.89508 1.95738 1.89346 1.89902 1.92516 1.89392 2.01516 2.03880 1.91349 1.88204 1.88585 1.85764 1.90475 1.83965 1.84518 1.73393 1.83345 1.86716 1.73113 1.80947 1.77868 1.78550 1.85844 1.69414 2.05547 1.93050 2.07311 1.88942 2.03792 1.74886 1.85578 1.78140 2.12621 1.82191 2.06125 1.83717 1.84829 1.76889 2.08637 1.66291 1.65822 1.83525 3.15197 3.17197 2.99728 3.05527 2.98702 3.07682 3.07003 3.01294 2.91861 2.99857 3.01116 3.18314 3.11522 3.24457 2.96898 3.01350 3.14385 3.09720 3.25506 3.01167 3.24373 2.98182 -2.99512 0.99955 1.21441 -1.07410 -0.86431 3.13036 -0.33132 1.67917 -2.67840 -0.66791 0.43558 -1.54541 2.78533 0.80434 0.96503 -0.92844 -1.04232 -2.93579 0.41479 2.50250 -1.43347 2.41620 -1.77928 0.56794 1.05782 3.10558 -0.70841 -0.93533 1.11243 -2.70156 -0.87952 -2.94392 0.95075 1.02338 -1.04103 2.85365 -2.25413 1.82601 -0.31223 -0.41911 -2.62216 1.52278 2.15633 0.31744 0.35752 -1.48137 -1.57333 2.45993 0.20359 0.24169 -2.00823 2.01861 2.76064 0.51072 -1.74563 1.59083 -0.06257 -0.33496 -1.98836 -2.37083 2.25896 -2.17230 -0.51615 -0.29392 1.36223 1.69370 -2.93335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.000957 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.264004e-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 R33 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 15 16 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 26 19 21 12 15 17 14 16 23 21 18 20 22 24 24 25 31 27 28 30 30 31 1.3954 1.4339 1.3954 1.4845 1.0214 1.0531 1.5449 1.4441 0.9843 1.8118 0.9819 1.7846 1.7312 0.9907 0.9877 0.9847 1.7489 0.9661 0.9875 1.761 1.7371 0.9655 0.9697 0.9655 1.7955 0.9832 0.9652 1.8526 0.9725 0.9657 1.8538 0.9773 0.9778 -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 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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 10 10 10 10 16 16 22 15 15 15 24 24 25 9 9 9 27 27 28 8 8 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 10 20 20 16 22 24 22 24 24 24 25 31 25 31 31 27 28 30 28 30 30 30 31 31 108.5833 112.149 108.487 108.8059 110.3039 108.5108 115.459 116.8209 109.6286 107.8311 108.0345 106.4318 109.1499 105.3906 105.7216 99.3356 105.0483 106.9795 99.1886 103.6804 101.9197 102.3013 106.4778 97.0608 117.7652 110.6165 118.7844 108.2482 116.7626 100.2129 106.3298 102.0688 121.8178 104.4038 118.0938 105.2721 105.9001 101.3503 119.5248 95.2694 95.0026 105.1505 -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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 19 17 19 11 11 13 21 26 23 5 5 19 17 19 11 11 13 21 26 6 7 8 9 10 12 15 16 24 30 31 6 7 8 9 10 12 15 16 24 30 13 11 29 26 21 17 23 21 23 29 29 13 11 29 26 21 17 23 21 23 29 8 8 1 1 1 1 3 3 1 6 1 8 8 1 1 1 1 3 3 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.6033 -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 = 0.0 181.7436 171.7583 175.0589 171.165 176.2949 175.9173 172.6247 167.2207 171.7954 172.5196 182.376 178.4985 185.8975 170.1111 172.6604 180.124 177.4527 186.4876 172.5508 185.8538 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 D60 D61 D62 D63 D64 D65 D66 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 7 7 7 12 12 12 6 6 6 14 14 14 12 12 12 18 18 18 8 8 8 20 20 20 10 10 20 20 10 10 10 16 16 16 22 22 22 15 15 24 24 25 25 9 9 27 27 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 23 23 21 21 21 21 21 21 26 26 26 26 26 26 21 21 21 21 21 21 29 29 29 29 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 24 25 31 24 25 31 10 22 24 10 22 24 27 28 30 27 28 30 16 22 24 16 22 24 30 31 30 31 15 25 31 15 25 31 15 25 31 8 30 8 30 8 30 8 31 8 31 8 -171.622 57.26 69.5626 -61.5553 -49.5382 179.3439 -18.9844 96.1941 -153.4617 -38.2832 24.9459 -88.5584 159.5822 46.0778 55.2835 -53.1997 -59.7071 -168.1903 23.7767 143.3857 -82.1271 138.4426 -101.9484 32.5388 60.6048 177.9222 -40.5877 -53.6041 63.7133 -154.7966 -50.3872 -168.68 54.4882 58.6364 -59.6564 163.5118 -129.1397 104.6411 -17.8696 -23.9925 -150.2117 87.2777 123.5303 18.1712 20.4531 -84.906 -90.1405 140.9536 11.6792 13.8503 -115.0555 115.6701 158.186 29.2801 -99.9943 91.1325 -3.5916 -19.2015 -113.9255 -135.8527 129.4233 -124.4647 -29.5849 -16.8226 78.0572 97.0535 -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|-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) -0.0334551582 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:-.7759,-1.8291,-.6831;-2.0304,-1.5961,-1.2267;-.7295,-1.2816,.6205;-.5049,-3.1882,-.6108;.2431,-1.1906,-1.5563;1.2149,-1.3888,-1.2959;.1463,-.1233,-1.7591;.7779,.9451,2.6817;-2.4772,1.6744,-.5851;2.3978,.2198,1.6137;.065,1.1902,-2.0471;-.8749,1.4718,-1.8985;2.6547,-1.6403,-.8925;2.6564,-2.4613,-.3882;.6044,1.6822,-1.3811;2.8518,-.9311,-.2342;-2.4795,1.8629,-1.5457;-2.9789,1.1347,-1.9295;1.2125,.0666,2.7823;.6057,-.545,2.3516;2.9924,.3805,.8338;3.8679,.5578,1.1935;1.533,2.4406,-.1598;2.1587,1.7518,.1594;2.0809,3.1659,-.4772;-2.2171,1.2364,1.1289;-1.8128,.3618,1.0516;-3.0221,1.0967,1.6392;.0445,2.488,2.2673;-.8098,2.1484,1.947;.5544,2.6364,1.4514; 0.000000 1.386998 0.000000 1.414638 2.281123 0.000000 1.387734 2.289406 2.280725 0.000000 1.486118 2.332830 2.385889 2.333266 0.000000 2.129007 3.252680 2.732196 2.581699 1.025380 0.000000 2.217661 2.681531 2.787652 3.337143 1.090697 1.719893 0.000000 4.629444 5.442408 3.388016 5.437813 4.775662 4.632428 4.610945 0.000000 3.895951 3.362628 3.639423 5.247399 4.068303 4.849723 3.390032 4.668964 0.000000 4.421013 5.565484 3.608401 4.998873 4.084155 3.528868 4.069738 2.071370 5.542166 0.000000 3.418221 3.581577 3.722526 4.643152 2.437403 2.921979 1.347187 4.788498 2.972317 4.448024 0.000000 3.519019 3.346492 3.734682 4.848858 2.907841 3.593546 1.899108 4.897683 2.081710 4.961185 0.992356 0.000000 3.442145 4.697240 3.724333 3.529700 2.541349 1.516247 3.056867 4.793872 6.116987 3.131626 4.006406 4.811978 0.000000 3.502507 4.839281 3.724790 3.251497 2.967044 2.013056 3.694171 4.955488 6.595237 3.356080 4.775097 5.497388 0.963582 0.000000 3.836867 4.208718 3.817004 5.054176 2.900651 3.132213 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4.817863 5.249774 0.000000 2.860841 2.885392 1.863211 3.976286 3.631797 4.213540 3.464565 3.064980 2.234724 4.447824 3.792472 3.343309 5.366709 5.619851 3.843674 5.195155 3.120707 3.414111 3.392418 2.755781 5.091335 5.945893 4.443554 4.653509 5.344421 0.972460 0.000000 4.310098 4.026998 3.355021 5.367496 5.115924 5.743678 4.838944 3.886150 2.395944 5.647845 4.877459 4.212298 6.890466 7.146645 4.889477 6.658002 3.366851 3.685421 4.414223 3.979063 6.341107 7.133502 5.345188 5.714809 6.144083 0.965674 1.546850 0.000000 5.089151 5.566730 3.973181 6.184759 5.095283 5.222958 4.575424 1.811816 3.742624 3.417856 4.249460 4.093765 5.764256 6.205251 3.574417 5.097168 4.376573 5.191930 2.786437 3.096841 3.989630 4.550109 2.816913 3.114931 3.461117 2.821284 3.107924 3.418067 0.000000 4.551066 4.845243 3.449838 5.712294 4.735876 5.038700 4.227374 2.136114 2.892114 3.859638 3.956690 3.620234 5.818883 6.240499 3.479628 5.289559 3.633571 4.393144 3.016741 3.033345 4.464041 5.150050 3.219213 3.598409 3.955151 1.853799 2.256510 2.476588 0.977279 0.000000 4.952366 5.474187 4.039707 6.096303 4.680506 4.759203 4.047085 2.132546 3.707012 3.107781 3.564594 3.551478 5.255847 5.817621 2.773072 4.575965 4.154382 5.004267 2.987995 3.255792 3.461311 4.064047 1.852585 2.271666 2.499865 3.204874 3.414249 3.971228 0.977806 1.552635 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:1.7272,-1.1609,-.3087;2.8601,-.3958,-.0289;.9329,-.4638,-1.2779;2.0542,-2.419,-.816;.9607,-1.3447,.9494;.1799,-2.0009,.8959;.6548,-.4709,1.4513;-1.8789,.7105,-1.8402;1.5984,2.664,.3176;-2.647,-.9278,-.7285;.232,.6965,2.1887;.781,1.4601,1.8868;-1.0202,-2.9735,.875;-.8902,-3.6223,.1711;-.6959,.901,1.9301;-1.7948,-2.428,.5964;1.7997,2.7435,1.2754;2.7135,2.445,1.3651;-1.8222,-.2407,-2.0867;-.8995,-.4718,-1.8985;-2.9782,-1.2363,.1528;-3.8864,-1.5338,.0151;-2.3468,1.1551,1.3725;-2.6962,.2969,1.0437;-2.9818,1.4744,2.0255;.9684,2.3439,-1.3211;1.0841,1.386,-1.4419;1.4145,2.7608,-2.0693;-1.8455,2.3719,-1.1181;-.8747,2.4725,-1.1693;-2.0234,2.0714,-.2048; 0.4736825 0.4389010 0.3351296 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= 406 406 406 406 406 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= 1.74D-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= 406 405 405 406 406 MxSgAt= 31 MxSgA2= 31. 1 -2.72708046e+00 -3.67410521e-01 2.36085156e-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 0.005994085 0.004439869 -0.003300041 -0.008935154 0.002649967 -0.004344528 0.000557216 0.005973000 0.008391048 0.002485843 -0.009924042 0.000675857 0.001368068 -0.000021300 -0.000845922 -0.004331834 0.000302639 -0.000311928 -0.000135659 -0.003971548 0.001134495 -0.000783900 0.001562518 0.000245024 0.000001959 -0.000028310 0.003087985 0.000414450 0.000134607 0.000253424 -0.000344732 0.002825362 -0.001808156 0.000538121 0.000212320 -0.000130295 0.001937420 -0.000354143 -0.001683095 0.000637195 -0.002741240 0.000987398 0.000369852 0.000560573 0.000328005 0.000591552 0.001269984 0.001026186 0.000033724 0.002082049 -0.001245714 -0.002226121 -0.001938332 -0.001892933 0.001344048 -0.000272180 0.002305430 -0.002998504 -0.003459161 -0.001947990 -0.000307442 -0.000078907 -0.001028223 0.002621090 0.000462600 0.000749960 -0.002112717 0.000601884 0.001118617 0.001448471 -0.001453527 0.000524486 0.001188935 0.002471059 -0.001105806 0.001079363 0.003031951 -0.000355271 0.002744293 -0.005096156 -0.001199375 -0.002764440 -0.000028341 0.001688263 0.000943137 0.001317451 0.002733652 -0.003386550 -0.001097970 -0.000991085 0.002028231 0.000567322 -0.003059463 0.009924042 0.002619048 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04403104114 -1013.04403235734 -0.000001316198 -1013.04403234449 0.000000012843 -1013.04403237866 -0.000000034166 -1013.04403237882 -0.000000000158 -1013.04403237886 -0.000000000039 -1013.04403238 6 1.009741508429e+03 -4.580850341732e+03 1.467958539626e+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) PT30359.300S Fri Sep 30 00:13:13 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 0.990907 -0.424620 -0.438935 -0.431989 -0.963312 0.563192 0.599011 0.400528 0.394953 0.430908 -0.824051 0.435134 -0.756616 0.322564 0.429857 0.452204 -0.692157 0.305008 -0.721563 0.326050 -0.768097 0.346977 -0.742476 0.411038 0.346371 -0.641942 0.313619 0.337032 -0.724206 0.370224 0.354387 -0.00000 -24.65851 -24.64898 -24.64881 -19.15989 -19.14072 -19.13554 -19.13406 -19.13406 -19.12618 -19.12615 -19.12193 -19.11475 -6.87092 -1.20945 -1.16612 -1.16387 -1.06102 -1.03311 -1.03107 -1.02544 -1.01665 -1.01480 -1.00866 -1.00346 -0.99564 -0.59571 -0.58051 -0.55506 -0.55117 -0.54323 -0.54159 -0.53881 -0.53380 -0.53326 -0.52635 -0.52276 -0.51075 -0.50008 -0.44337 -0.43739 -0.43027 -0.42894 -0.42359 -0.41864 -0.40582 -0.40466 -0.39829 -0.39628 -0.39264 -0.38762 -0.37832 -0.37564 -0.37025 -0.33724 -0.33566 -0.33421 -0.33120 -0.33001 -0.32420 -0.32346 -0.31530 -0.00554 0.01712 0.02427 0.03124 0.05292 0.06300 0.07481 0.07884 0.08303 0.10250 0.10964 0.11657 0.12196 0.12744 0.13184 0.13246 0.14106 0.15320 0.15608 0.16132 0.16478 0.17098 0.17817 0.18490 0.18855 0.19151 0.19755 0.20350 0.20395 0.21406 0.22049 0.22265 0.23500 0.23735 0.23942 0.24480 0.24578 0.25456 0.25555 0.25789 0.26393 0.26758 0.27116 0.27559 0.27951 0.28305 0.28684 0.29326 0.29436 0.29912 0.30060 0.30679 0.30900 0.31465 0.31935 0.33460 0.35030 0.35263 0.36117 0.36819 0.37306 0.38350 0.40467 0.41462 0.42954 0.44041 0.45575 0.46930 0.47224 0.48174 0.49245 0.50523 0.50909 0.52124 0.53042 0.53441 0.54892 0.56826 0.57072 0.57424 0.58081 0.58777 0.59614 0.59900 0.60532 0.62055 0.62557 0.63539 0.64192 0.65469 0.67775 0.68183 0.68659 0.70235 0.71420 0.78194 0.94501 0.95523 0.96099 0.96876 0.97770 0.98735 0.99472 1.00302 1.00564 1.01518 1.02412 1.03734 1.04065 1.05471 1.06227 1.06945 1.07951 1.08648 1.09234 1.10011 1.10781 1.11213 1.11660 1.12582 1.13297 1.13713 1.14493 1.16412 1.17816 1.23191 1.24667 1.25928 1.26587 1.27225 1.28435 1.30221 1.30663 1.31817 1.32647 1.33401 1.33591 1.34263 1.36000 1.36330 1.36793 1.37204 1.38055 1.39113 1.40253 1.41225 1.42015 1.42976 1.43328 1.45469 1.46626 1.47147 1.48014 1.48587 1.49250 1.49918 1.51237 1.52723 1.53196 1.54615 1.55550 1.58316 1.59722 1.61066 1.62897 1.63380 1.63987 1.66694 1.67958 1.69236 1.71349 1.72779 1.73012 1.74173 1.76177 1.77939 1.78085 1.82067 1.83223 1.86852 1.90132 1.97825 2.01334 2.01883 2.03169 2.03785 2.04298 2.04666 2.07148 2.12739 2.20520 2.22097 2.24151 2.28500 2.29494 2.30824 2.31137 2.32124 2.36590 2.37559 2.38307 2.39717 2.40021 2.41294 2.45967 2.47861 2.58314 2.58580 2.59156 2.63285 2.64005 2.68145 2.71161 2.71999 2.72168 2.72918 2.76888 2.77561 2.79035 2.80496 2.83859 2.85393 2.87633 2.91633 3.06929 3.07858 3.08969 3.09996 3.10485 3.10648 3.12068 3.12961 3.13444 3.14439 3.15933 3.17004 3.17841 3.18685 3.20671 3.22091 3.24050 3.27333 3.28994 3.29668 3.30731 3.31490 3.32758 3.33187 3.34561 3.38012 3.47369 3.62111 3.68476 3.69044 3.70166 3.71993 3.72540 3.73669 3.77302 3.78213 3.79886 3.80179 3.81310 3.82417 3.82889 3.84231 3.88095 3.89714 3.89916 3.91819 3.92322 3.92807 3.93540 3.93760 3.94492 3.95899 3.96064 3.97241 4.08418 4.23569 4.25418 4.39540 4.64779 4.65479 4.99466 5.01355 5.01799 5.03216 5.04889 5.05466 5.05842 5.07657 5.09186 5.35757 5.37450 5.39147 5.40437 5.42706 5.46117 5.47070 5.50062 5.57438 5.63856 5.65154 5.65716 5.66696 5.67558 5.70409 5.71575 5.76428 5.82314 6.32306 6.32981 6.35012 6.39861 6.41698 6.44557 6.52063 6.61722 6.66582 14.55626 49.87748 49.89135 49.91202 49.92177 49.92655 49.93264 49.94798 49.95849 49.97262 66.83155 66.83877 66.85233 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 0.970901 -0.410595 -0.440847 -0.416131 -0.901994 0.575313 0.573442 0.376181 0.387371 0.406212 -0.814633 0.425926 -0.750850 0.325019 0.419523 0.436111 -0.699899 0.305769 -0.719087 0.337202 -0.744491 0.349561 -0.738037 0.392283 0.351623 -0.648134 0.306904 0.342283 -0.760596 0.383139 0.380532 -0.00000 -2.46813189e+00 2.41150837e-01 1.48587441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2734 0.6129 0.3777 6.3145 -70.8595 -87.2261 -91.6801 22.2255 -14.4251 -1.2850 12.3957 -3.9709 -8.4249 22.2255 -14.4251 -1.2850 -96.3363 -48.8757 -8.7053 -6.9875 9.1352 42.6681 14.7061 23.5516 -27.5298 -43.4436 -1385.3392 -1710.4892 -942.4355 209.4466 -91.0167 134.3331 -11.7136 -129.4710 -29.8869 -549.9256 -404.2573 -436.3396 51.0620 -62.2339 6.4165 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0440324 4.607E-9 1.551E-5 23.6456496,-10.5200729,-13.1255768,1.1580737,-1.0232646,-5.6566318 C01 [X(B1F3H18O9)] 1.8876844 1.3582071 0.8739726 0.000020925 -0.000023240 -0.000044419 0.000010984 0.000000489 0.000010246 -0.000012717 0.000010898 0.000026083 -0.000003716 0.000025435 -0.000000441 -0.000011440 0.000008515 -0.000004621 0.000031258 -0.000036594 0.000011194 -0.000014218 0.000038866 -0.000008502 0.000025116 -0.000015447 -0.000007166 -0.000005625 -0.000009029 -0.000002188 -0.000025115 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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:-.7869,-1.7989,-.5836;-2.0337,-1.5803,-1.1709;-.7779,-1.1839,.7117;-.5047,-3.1577,-.4383;.2545,-1.1912,-1.4496;1.2195,-1.4026,-1.1903;.1607,-.1625,-1.6551;.698,.8683,2.504;-2.5776,1.6406,-.5355;2.4848,.2212,1.5562;.064,1.2401,-1.9847;-.8655,1.5274,-1.8144;2.6993,-1.6775,-.842;2.7604,-2.5072,-.3507;.6304,1.7412,-1.3541;2.9542,-.9689,-.2032;-2.5319,1.9327,-1.4718;-3.0806,1.3041,-1.9576;1.0999,-.0281,2.5645;.5335,-.5723,1.9959;3.1462,.4052,.8419;3.9983,.5209,1.2808;1.6719,2.5095,-.1598;2.3278,1.8455,.1493;2.1795,3.2757,-.4546;-2.3278,1.1163,1.152;-1.9368,.2293,1.0744;-3.1047,1.0145,1.7164;-.0341,2.4708,2.0814;-.8798,2.1013,1.76;.5084,2.6034,1.2787; Gaussian 16 GINC-CIBELES2-099 LAMSABHI Optimization 9Agua-BF3 CONF149 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:-.7869,-1.7989,-.5836;-2.0337,-1.5803,-1.1709;-.7779,-1.1839,.7117;-.5047,-3.1577,-.4383;.2545,-1.1912,-1.4496;1.2195,-1.4026,-1.1903;.1607,-.1625,-1.6551;.698,.8683,2.504;-2.5776,1.6406,-.5355;2.4848,.2212,1.5562;.064,1.2401,-1.9847;-.8655,1.5274,-1.8144;2.6993,-1.6775,-.842;2.7604,-2.5072,-.3507;.6304,1.7412,-1.3541;2.9542,-.9689,-.2032;-2.5319,1.9327,-1.4718;-3.0806,1.3041,-1.9576;1.0999,-.0281,2.5645;.5335,-.5723,1.9959;3.1462,.4052,.8419;3.9983,.5209,1.2808;1.6719,2.5095,-.1598;2.3278,1.8455,.1493;2.1795,3.2757,-.4546;-2.3278,1.1163,1.152;-1.9368,.2293,1.0744;-3.1047,1.0145,1.7164;-.0341,2.4708,2.0814;-.8798,2.1013,1.76;.5084,2.6034,1.2787; Optimization 9Agua-BF3 CONF149 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/CONF149/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 R33 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 15 16 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 26 19 21 12 15 17 14 16 23 21 18 20 22 24 24 25 31 27 28 30 30 31 1.3954 1.4339 1.3954 1.4845 1.0214 1.0531 1.5449 1.4441 0.9843 1.8118 0.9819 1.7846 1.7312 0.9907 0.9877 0.9847 1.7489 0.9661 0.9875 1.761 1.7371 0.9655 0.9697 0.9655 1.7955 0.9832 0.9652 1.8526 0.9725 0.9657 1.8538 0.9773 0.9778 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 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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 10 10 10 10 16 16 22 15 15 15 24 24 25 9 9 9 27 27 28 8 8 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 10 20 20 16 22 24 22 24 24 24 25 31 25 31 31 27 28 30 28 30 30 30 31 31 108.5833 112.149 108.487 108.8059 110.3039 108.5108 115.459 116.8209 109.6286 107.8311 108.0345 106.4318 109.1499 105.3906 105.7216 99.3356 105.0483 106.9795 99.1886 103.6804 101.9197 102.3013 106.4778 97.0608 117.7652 110.6165 118.7844 108.2482 116.7626 100.2129 106.3298 102.0688 121.8178 104.4038 118.0938 105.2721 105.9001 101.3503 119.5248 95.2694 95.0026 105.1505 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 5 19 17 19 11 11 13 21 26 23 5 5 19 17 19 11 11 13 21 26 23 6 7 8 9 10 12 15 16 24 30 31 6 7 8 9 10 12 15 16 24 30 31 13 11 29 26 21 17 23 21 23 29 29 13 11 29 26 21 17 23 21 23 29 29 8 8 1 1 1 1 3 3 1 6 1 8 8 1 1 1 1 3 3 1 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.6033 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 181.7436 171.7583 175.0589 171.165 176.2949 175.9173 172.6247 167.2207 171.7954 172.5196 182.376 178.4985 185.8975 170.1111 172.6604 180.124 177.4527 186.4876 172.5508 185.8538 170.8586 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 D60 D61 D62 D63 D64 D65 D66 D67 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 7 7 7 12 12 12 6 6 6 14 14 14 12 12 12 18 18 18 8 8 8 20 20 20 10 10 20 20 10 10 10 16 16 16 22 22 22 15 15 24 24 25 25 9 9 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 23 23 21 21 21 21 21 21 26 26 26 26 26 26 21 21 21 21 21 21 29 29 29 29 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 24 25 31 24 25 31 10 22 24 10 22 24 27 28 30 27 28 30 16 22 24 16 22 24 30 31 30 31 15 25 31 15 25 31 15 25 31 8 30 8 30 8 30 8 31 8 31 8 31 -171.622 57.26 69.5626 -61.5553 -49.5382 179.3439 -18.9844 96.1941 -153.4617 -38.2832 24.9459 -88.5584 159.5822 46.0778 55.2835 -53.1997 -59.7071 -168.1903 23.7767 143.3857 -82.1271 138.4426 -101.9484 32.5388 60.6048 177.9222 -40.5877 -53.6041 63.7133 -154.7966 -50.3872 -168.68 54.4882 58.6364 -59.6564 163.5118 -129.1397 104.6411 -17.8696 -23.9925 -150.2117 87.2777 123.5303 18.1712 20.4531 -84.906 -90.1405 140.9536 11.6792 13.8503 -115.0555 115.6701 158.186 29.2801 -99.9943 91.1325 -3.5916 -19.2015 -113.9255 -135.8527 129.4233 -124.4647 -29.5849 -16.8226 78.0572 97.0535 -168.0667 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|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. 0.00087 0.00105 0.00119 0.00138 0.00153 0.00210 0.00262 0.00287 0.00328 0.00388 0.00389 0.00439 0.00465 0.00535 0.00547 0.00606 0.00644 0.00742 0.00751 0.00798 0.00893 0.00907 0.00918 0.00972 0.01034 0.01063 0.01145 0.01185 0.01233 0.01247 0.01360 0.01419 0.01461 0.01561 0.01581 0.01692 0.01768 0.01798 0.01865 0.01917 0.02135 0.02211 0.02309 0.02532 0.02977 0.03045 0.03602 0.03912 0.04076 0.04371 0.05084 0.05191 0.05377 0.05468 0.05815 0.06420 0.06626 0.06798 0.08957 0.09642 0.14850 0.15841 0.19039 0.22870 0.26125 0.27317 0.29595 0.34328 0.35618 0.37019 0.39938 0.41784 0.42569 0.43194 0.44331 0.45231 0.45667 0.46763 0.47495 0.48977 0.50024 0.51416 0.52380 0.52568 0.52600 0.52695 0.52744 Angle between quadratic step and forces= 66.12 degrees. 1 2 3 0.00138439 0.00000121 0.00000000 0.00000089 0.00000041 0.00000041 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 R33 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 A60 A61 A62 A63 A64 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 D60 D61 D62 D63 D64 D65 D66 D67 2.63701 2.70973 2.63694 2.80539 1.93014 1.99014 2.91937 2.72887 1.85999 3.42384 1.85556 3.37246 3.27142 1.87219 1.86645 1.86090 3.30490 1.82572 1.86614 3.32774 3.28256 1.82448 1.83243 1.82457 3.39301 1.85800 1.82405 3.50088 1.83768 1.82486 3.50317 1.84679 1.84779 1.89514 1.95737 1.89345 1.89902 1.92517 1.89387 2.01514 2.03891 1.91338 1.88201 1.88556 1.85759 1.90502 1.83941 1.84519 1.73373 1.83344 1.86714 1.73117 1.80956 1.77883 1.78549 1.85839 1.69403 2.05539 1.93062 2.07318 1.88929 2.03789 1.74904 1.85581 1.78144 2.12612 1.82219 2.06113 1.83734 1.84831 1.76890 2.08610 1.66276 1.65811 1.83522 3.15212 3.17202 2.99775 3.05535 2.98739 3.07693 3.07034 3.01287 2.91855 2.99840 3.01103 3.18306 3.11539 3.24452 2.96900 3.01349 3.14376 3.09713 3.25482 3.01158 3.24376 2.98204 -2.99537 0.99938 1.21410 -1.07434 -0.86460 3.13014 -0.33134 1.67890 -2.67841 -0.66817 0.43539 -1.54564 2.78523 0.80421 0.96488 -0.92851 -1.04208 -2.93547 0.41498 2.50255 -1.43339 2.41628 -1.77934 0.56791 1.05775 3.10533 -0.70839 -0.93557 1.11201 -2.70171 -0.87942 -2.94402 0.95100 1.02340 -1.04120 2.85382 -2.25391 1.82633 -0.31188 -0.41875 -2.62169 1.52328 2.15601 0.31715 0.35697 -1.48189 -1.57325 2.46011 0.20384 0.24173 -2.00810 2.01882 2.76087 0.51103 -1.74523 1.59056 -0.06268 -0.33513 -1.98838 -2.37108 2.25886 -2.17232 -0.51635 -0.29361 1.36236 1.69390 -2.93332 -0.00001 0.00003 -0.00003 -0.00002 0.00002 -0.00000 -0.00002 -0.00004 -0.00001 0.00001 -0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 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 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00000 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 0.00036 -0.00004 -0.00037 0.00008 0.00077 -0.00045 -0.00235 -0.00005 0.00103 -0.00001 0.00006 -0.00114 0.00009 0.00011 0.00002 -0.00136 0.00000 -0.00013 -0.00060 0.00125 -0.00002 0.00006 -0.00004 -0.00035 -0.00000 -0.00002 0.00082 0.00003 -0.00001 -0.00106 0.00001 -0.00007 -0.00019 -0.00002 0.00012 -0.00019 0.00006 0.00022 -0.00005 -0.00006 0.00034 0.00003 0.00032 0.00014 -0.00053 0.00068 -0.00002 0.00099 0.00006 0.00052 -0.00072 -0.00028 0.00069 -0.00123 0.00022 0.00047 0.00177 -0.00077 -0.00075 0.00097 0.00121 -0.00281 0.00001 -0.00029 0.00086 -0.00153 -0.00035 -0.00213 0.00000 0.00027 0.00330 0.00078 0.00002 0.00024 -0.00002 0.00008 -0.00093 -0.00003 -0.00024 0.00029 -0.00000 -0.00040 0.00032 -0.00020 0.00191 0.00010 0.00035 -0.00050 -0.00023 0.00010 -0.00002 -0.00073 -0.00006 0.00028 0.00089 -0.00154 0.00012 -0.00028 0.00024 -0.00015 0.00030 -0.00009 0.00119 0.00152 0.00091 0.00124 -0.00108 -0.00117 -0.00088 -0.00097 -0.00060 -0.00118 -0.00111 -0.00170 -0.00188 -0.00050 -0.00082 -0.00157 -0.00019 -0.00050 0.00013 0.00034 0.00033 0.00055 0.00075 0.00075 0.00063 0.00207 -0.00018 0.00158 0.00301 0.00076 -0.00032 -0.00167 -0.00115 -0.00064 -0.00199 -0.00147 0.00221 0.00194 0.00170 0.00143 0.00229 0.00019 -0.00056 0.00108 -0.00102 -0.00177 0.00190 -0.00021 -0.00096 0.00085 0.00010 0.00041 -0.00033 0.00076 0.00002 0.00009 0.00018 -0.00198 -0.00189 -0.00062 -0.00053 0.00002 0.00036 -0.00004 -0.00037 0.00008 0.00077 -0.00045 -0.00235 -0.00005 0.00103 -0.00001 0.00006 -0.00114 0.00009 0.00011 0.00002 -0.00136 0.00000 -0.00013 -0.00060 0.00125 -0.00002 0.00006 -0.00004 -0.00035 -0.00000 -0.00002 0.00082 0.00003 -0.00001 -0.00106 0.00001 -0.00007 -0.00019 -0.00002 0.00012 -0.00019 0.00006 0.00022 -0.00005 -0.00006 0.00034 0.00003 0.00032 0.00014 -0.00053 0.00068 -0.00001 0.00099 0.00006 0.00052 -0.00072 -0.00028 0.00069 -0.00123 0.00022 0.00047 0.00177 -0.00077 -0.00075 0.00097 0.00121 -0.00281 0.00001 -0.00029 0.00086 -0.00153 -0.00035 -0.00213 0.00000 0.00027 0.00330 0.00078 0.00002 0.00024 -0.00002 0.00008 -0.00093 -0.00003 -0.00024 0.00029 -0.00000 -0.00040 0.00032 -0.00020 0.00191 0.00010 0.00035 -0.00050 -0.00023 0.00010 -0.00002 -0.00073 -0.00006 0.00028 0.00089 -0.00154 0.00012 -0.00028 0.00024 -0.00015 0.00030 -0.00009 0.00119 0.00152 0.00091 0.00124 -0.00108 -0.00117 -0.00088 -0.00097 -0.00060 -0.00118 -0.00111 -0.00170 -0.00188 -0.00050 -0.00082 -0.00157 -0.00019 -0.00050 0.00013 0.00034 0.00033 0.00055 0.00075 0.00075 0.00063 0.00207 -0.00018 0.00158 0.00301 0.00076 -0.00032 -0.00167 -0.00115 -0.00064 -0.00199 -0.00147 0.00221 0.00194 0.00170 0.00143 0.00229 0.00019 -0.00056 0.00108 -0.00102 -0.00177 0.00190 -0.00021 -0.00096 0.00085 0.00010 0.00041 -0.00033 0.00076 0.00002 0.00009 0.00018 -0.00198 -0.00189 -0.00062 -0.00053 2.63702 2.71009 2.63690 2.80502 1.93022 1.99091 2.91892 2.72652 1.85993 3.42486 1.85556 3.37252 3.27028 1.87228 1.86656 1.86092 3.30354 1.82572 1.86601 3.32714 3.28381 1.82447 1.83250 1.82453 3.39267 1.85800 1.82403 3.50170 1.83771 1.82485 3.50212 1.84680 1.84771 1.89494 1.95735 1.89358 1.89883 1.92523 1.89409 2.01509 2.03885 1.91372 1.88204 1.88588 1.85772 1.90450 1.84009 1.84518 1.73472 1.83350 1.86766 1.73045 1.80928 1.77953 1.78426 1.85860 1.69450 2.05716 1.92985 2.07243 1.89026 2.03910 1.74623 1.85581 1.78115 2.12698 1.82066 2.06078 1.83522 1.84831 1.76917 2.08940 1.66354 1.65813 1.83546 3.15210 3.17210 2.99682 3.05532 2.98715 3.07722 3.07033 3.01247 2.91887 2.99820 3.01294 3.18316 3.11574 3.24402 2.96877 3.01360 3.14373 3.09641 3.25476 3.01186 3.24465 2.98050 -2.99525 0.99910 1.21434 -1.07450 -0.86430 3.13005 -0.33015 1.68042 -2.67750 -0.66693 0.43431 -1.54681 2.78436 0.80324 0.96428 -0.92969 -1.04319 -2.93717 0.41310 2.50205 -1.43420 2.41471 -1.77952 0.56741 1.05789 3.10566 -0.70806 -0.93502 1.11276 -2.70096 -0.87879 -2.94195 0.95082 1.02498 -1.03819 2.85458 -2.25423 1.82466 -0.31303 -0.41939 -2.62368 1.52181 2.15822 0.31909 0.35867 -1.48046 -1.57095 2.46030 0.20328 0.24281 -2.00912 2.01705 2.76276 0.51083 -1.74619 1.59141 -0.06258 -0.33472 -1.98871 -2.37032 2.25888 -2.17223 -0.51617 -0.29559 1.36047 1.69328 -2.93385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.005316 0.001384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.235015e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1090.1271525220 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) -0.0335411164 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.395445 0.000000 1.433926 2.297555 0.000000 1.395410 2.315752 2.300729 0.000000 1.484549 2.337717 2.395280 2.338039 0.000000 2.133241 3.258097 2.766768 2.572646 1.021384 0.000000 2.173439 2.657067 2.743383 3.300678 1.053138 1.695583 0.000000 4.341818 5.192557 3.098621 5.129519 4.479832 4.367657 4.318492 0.000000 3.878003 3.327761 3.573810 5.227823 4.107969 4.910008 3.464594 4.534784 0.000000 4.400404 5.576736 3.651382 4.932780 4.000534 3.432355 3.982664 2.123645 5.658493 0.000000 3.452895 3.607942 3.722244 4.696306 2.496704 2.991706 1.444057 4.548461 3.039561 4.408729 0.000000 3.547554 3.381806 3.706740 4.896315 2.962758 3.649908 1.983508 4.639750 2.140067 4.928703 0.987684 0.000000 3.497842 4.745379 3.840365 3.552354 2.565683 1.544862 3.066064 4.656380 6.240967 3.066358 4.094266 4.891295 0.000000 3.624804 4.951270 3.924204 3.330406 3.036291 2.073457 3.735941 4.878172 6.762593 3.340106 4.897196 5.618477 0.966128 0.000000 3.890329 4.261895 3.847968 5.111403 2.957909 3.202745 1.983812 3.956127 3.312395 3.770806 0.984745 1.579714 4.028659 4.857182 0.000000 3.850881 5.117553 3.848597 4.100000 2.981833 2.042442 3.249900 3.974241 6.125432 2.175358 4.050506 4.839160 0.987521 1.557446 3.750858 0.000000 4.214111 3.560921 4.190167 5.575844 4.186058 5.027612 3.416701 5.231833 0.981921 6.104602 2.735242 1.748879 6.387164 6.998429 3.170338 6.334512 0.000000 4.096013 3.167762 4.314816 5.371321 4.196072 5.138662 3.570493 5.862837 1.545504 6.670338 3.145340 2.230896 6.598588 7.157153 3.785097 6.683022 0.965474 0.000000 4.075064 5.116897 2.880044 4.624514 4.263913 4.000272 4.325027 0.984262 5.091075 1.731161 4.835007 5.045564 4.108897 4.171530 4.325090 3.461777 5.772976 6.300870 0.000000 3.146684 4.199480 1.934640 3.699665 3.511776 3.363290 3.692842 1.536394 4.580850 2.151890 4.398945 4.569970 3.737071 3.769522 4.072363 3.294400 5.262818 5.675636 0.969683 0.000000 4.728547 5.901278 4.235612 5.259503 4.020124 3.333195 3.933258 2.995106 6.015418 0.990719 4.264566 4.940519 2.715358 3.170706 3.596652 1.737055 6.318794 6.886036 2.709725 3.018845 0.000000 5.635245 6.841925 5.103183 6.063425 4.939943 4.186691 4.880001 3.536840 6.913471 1.567291 5.163336 5.852387 3.320724 3.655671 4.446845 2.347808 7.225957 7.823796 3.217201 3.702918 0.965522 0.000000 4.978675 5.610730 4.516841 6.077191 4.167422 4.070784 3.414568 3.276897 4.353668 2.973592 2.743512 3.184400 4.364886 5.136974 1.760964 3.707497 4.441374 5.222128 3.766840 3.929486 2.757714 3.382669 0.000000 4.849773 5.701090 4.374816 5.779347 4.009578 3.684208 3.461882 3.025906 4.957269 2.154689 3.169456 3.762269 3.678670 4.402642 2.269806 2.904755 5.123740 5.829486 3.294236 3.532098 1.795506 2.413625 0.983210 0.000000 5.879451 6.468833 5.476728 6.970967 4.964768 4.832177 4.163961 4.091948 5.031009 3.669717 3.310689 3.765384 4.995493 5.812930 2.358706 4.322043 5.003635 5.815084 4.603949 4.849942 3.294675 3.729419 0.965248 1.559514 0.000000 3.726219 3.571333 2.808325 4.911199 4.331388 4.941087 3.963325 3.323304 1.784628 4.911795 3.946499 3.332687 6.087088 6.424728 3.927060 5.838124 2.755477 3.204932 3.879933 3.427911 5.528633 6.355365 4.433848 4.817863 5.249774 0.000000 2.860841 2.885392 1.863211 3.976286 3.631797 4.213540 3.464565 3.064980 2.234724 4.447824 3.792472 3.343309 5.366709 5.619851 3.843674 5.195155 3.120707 3.414111 3.392418 2.755781 5.091335 5.945893 4.443554 4.653509 5.344421 0.972460 0.000000 4.310098 4.026998 3.355021 5.367496 5.115924 5.743678 4.838944 3.886150 2.395944 5.647845 4.877459 4.212298 6.890466 7.146645 4.889477 6.658002 3.366851 3.685421 4.414223 3.979063 6.341107 7.133502 5.345188 5.714809 6.144083 0.965674 1.546850 0.000000 5.089151 5.566730 3.973181 6.184759 5.095283 5.222958 4.575424 1.811816 3.742624 3.417856 4.249460 4.093765 5.764256 6.205251 3.574417 5.097168 4.376573 5.191930 2.786437 3.096841 3.989630 4.550109 2.816913 3.114931 3.461117 2.821284 3.107924 3.418067 0.000000 4.551066 4.845243 3.449838 5.712294 4.735876 5.038700 4.227374 2.136114 2.892114 3.859638 3.956690 3.620234 5.818883 6.240499 3.479628 5.289559 3.633571 4.393144 3.016741 3.033345 4.464041 5.150050 3.219213 3.598409 3.955151 1.853799 2.256510 2.476588 0.977279 0.000000 4.952366 5.474187 4.039707 6.096303 4.680506 4.759203 4.047085 2.132546 3.707012 3.107781 3.564594 3.551478 5.255847 5.817621 2.773072 4.575965 4.154382 5.004267 2.987995 3.255792 3.461311 4.064047 1.852585 2.271666 2.499865 3.204874 3.414249 3.971228 0.977806 1.552635 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:1.7272,-1.1609,-.3087;2.8601,-.3958,-.0289;.9329,-.4638,-1.2779;2.0542,-2.419,-.816;.9607,-1.3447,.9494;.1799,-2.0009,.8959;.6548,-.4709,1.4513;-1.8789,.7105,-1.8402;1.5984,2.664,.3176;-2.647,-.9278,-.7285;.232,.6965,2.1887;.781,1.4601,1.8868;-1.0202,-2.9735,.875;-.8902,-3.6223,.1711;-.6959,.901,1.9301;-1.7948,-2.428,.5964;1.7997,2.7435,1.2754;2.7135,2.445,1.3651;-1.8222,-.2407,-2.0867;-.8995,-.4718,-1.8985;-2.9782,-1.2363,.1528;-3.8864,-1.5338,.0151;-2.3468,1.1551,1.3725;-2.6962,.2969,1.0437;-2.9818,1.4744,2.0255;.9684,2.3439,-1.3211;1.0841,1.386,-1.4419;1.4145,2.7608,-2.0693;-1.8455,2.3719,-1.1181;-.8747,2.4725,-1.1693;-2.0234,2.0714,-.2048; 0.4736825 0.4389010 0.3351296 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= 1.74D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04403237888 -1013.04403238 1 1.009741501346e+03 -4.580850339072e+03 1.467958544049e+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= 860000000 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= 4.44D+01 1.22D+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= 1.82D+00 1.61D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.68D-02 2.43D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.40D-04 1.03D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.81D-07 4.25D-05. 62 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.84D-10 2.38D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 3.81D-13 6.34D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 3.97D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 537 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.867 2.336 119.676 -1.374 1.555 111.682 111.206 1.795 111.611 -1.332 1.862 104.551 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10777.700S Fri Sep 30 00:35:42 2022 -24.65851 -24.64898 -24.64881 -19.15989 -19.14072 -19.13554 -19.13406 -19.13406 -19.12618 -19.12615 -19.12193 -19.11475 -6.87092 -1.20945 -1.16612 -1.16387 -1.06102 -1.03311 -1.03107 -1.02544 -1.01665 -1.01480 -1.00866 -1.00346 -0.99564 -0.59571 -0.58051 -0.55506 -0.55117 -0.54323 -0.54159 -0.53881 -0.53380 -0.53326 -0.52635 -0.52276 -0.51075 -0.50008 -0.44337 -0.43739 -0.43027 -0.42894 -0.42359 -0.41864 -0.40581 -0.40466 -0.39829 -0.39628 -0.39264 -0.38762 -0.37832 -0.37564 -0.37025 -0.33724 -0.33566 -0.33421 -0.33120 -0.33001 -0.32420 -0.32346 -0.31530 -0.00554 0.01712 0.02427 0.03124 0.05292 0.06300 0.07481 0.07884 0.08303 0.10250 0.10964 0.11657 0.12196 0.12744 0.13184 0.13246 0.14106 0.15320 0.15608 0.16132 0.16478 0.17098 0.17817 0.18490 0.18855 0.19151 0.19755 0.20350 0.20395 0.21406 0.22049 0.22265 0.23500 0.23735 0.23942 0.24480 0.24578 0.25456 0.25555 0.25789 0.26393 0.26758 0.27116 0.27559 0.27951 0.28305 0.28684 0.29326 0.29436 0.29912 0.30060 0.30679 0.30900 0.31465 0.31935 0.33460 0.35030 0.35263 0.36117 0.36819 0.37306 0.38350 0.40467 0.41462 0.42954 0.44041 0.45575 0.46930 0.47224 0.48174 0.49245 0.50523 0.50909 0.52124 0.53042 0.53441 0.54892 0.56826 0.57072 0.57424 0.58081 0.58777 0.59614 0.59900 0.60532 0.62055 0.62557 0.63539 0.64192 0.65469 0.67775 0.68183 0.68659 0.70235 0.71420 0.78194 0.94501 0.95523 0.96099 0.96876 0.97770 0.98735 0.99472 1.00302 1.00564 1.01518 1.02412 1.03734 1.04065 1.05471 1.06227 1.06945 1.07951 1.08648 1.09234 1.10011 1.10781 1.11213 1.11660 1.12582 1.13297 1.13713 1.14493 1.16412 1.17816 1.23191 1.24667 1.25928 1.26587 1.27225 1.28435 1.30221 1.30663 1.31817 1.32647 1.33401 1.33591 1.34263 1.36000 1.36330 1.36793 1.37204 1.38055 1.39113 1.40253 1.41225 1.42015 1.42976 1.43328 1.45469 1.46626 1.47147 1.48014 1.48587 1.49250 1.49918 1.51237 1.52723 1.53196 1.54615 1.55550 1.58316 1.59722 1.61066 1.62897 1.63380 1.63987 1.66694 1.67958 1.69236 1.71349 1.72779 1.73012 1.74173 1.76177 1.77939 1.78085 1.82067 1.83223 1.86852 1.90132 1.97825 2.01334 2.01883 2.03169 2.03785 2.04298 2.04666 2.07148 2.12739 2.20520 2.22097 2.24151 2.28500 2.29494 2.30824 2.31137 2.32124 2.36590 2.37559 2.38307 2.39717 2.40021 2.41294 2.45967 2.47861 2.58314 2.58580 2.59156 2.63285 2.64005 2.68145 2.71161 2.71999 2.72168 2.72918 2.76888 2.77561 2.79035 2.80496 2.83859 2.85393 2.87633 2.91633 3.06929 3.07858 3.08969 3.09996 3.10485 3.10648 3.12068 3.12961 3.13444 3.14439 3.15933 3.17004 3.17841 3.18685 3.20671 3.22091 3.24050 3.27333 3.28994 3.29668 3.30731 3.31490 3.32758 3.33187 3.34561 3.38012 3.47369 3.62111 3.68476 3.69044 3.70166 3.71993 3.72540 3.73669 3.77302 3.78213 3.79886 3.80179 3.81310 3.82417 3.82889 3.84231 3.88095 3.89714 3.89916 3.91819 3.92322 3.92807 3.93540 3.93760 3.94492 3.95899 3.96064 3.97241 4.08418 4.23569 4.25418 4.39540 4.64779 4.65479 4.99466 5.01355 5.01799 5.03216 5.04889 5.05466 5.05842 5.07657 5.09186 5.35757 5.37450 5.39147 5.40437 5.42706 5.46117 5.47070 5.50062 5.57438 5.63856 5.65154 5.65716 5.66696 5.67558 5.70409 5.71575 5.76428 5.82314 6.32306 6.32981 6.35012 6.39861 6.41698 6.44557 6.52063 6.61722 6.66582 14.55626 49.87748 49.89135 49.91202 49.92177 49.92655 49.93264 49.94798 49.95849 49.97262 66.83155 66.83877 66.85233 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 0.970901 -0.410595 -0.440847 -0.416131 -0.901994 0.575313 0.573442 0.376181 0.387371 0.406212 -0.814633 0.425926 -0.750850 0.325019 0.419523 0.436111 -0.699899 0.305769 -0.719087 0.337202 -0.744490 0.349561 -0.738037 0.392283 0.351623 -0.648134 0.306904 0.342283 -0.760596 0.383139 0.380532 -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 0.970901 -0.410595 -0.440847 -0.416131 0.246761 0.030816 0.010280 -0.006759 -0.005704 0.011282 0.005869 0.001053 0.003075 -0.00000 -2.46813165e+00 2.41150635e-01 1.48587471e-01 1.17866900e+02 2.33597991e+00 1.19675761e+02 -1.37418317e+00 1.55519005e+00 1.11682357e+02 -0.0008 0.0008 0.0010 4.4142 12.0922 15.5413 34.8137 44.0917 53.9255 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 33.6565 43.9964 53.3673 57.5010 60.3048 61.0976 64.3543 77.0721 86.8869 93.2068 100.0118 124.2418 152.9404 168.7921 182.5394 195.2638 199.1791 206.0902 214.9340 221.7752 240.2459 247.6654 264.4073 267.5946 282.8299 284.1411 307.2579 311.8782 325.9551 348.6905 363.5739 387.1328 396.2295 410.4622 428.6633 467.5164 484.8714 491.8132 508.7835 525.3411 529.9919 547.8886 576.2604 614.4602 640.0902 700.6791 712.1517 730.5946 744.3456 753.5744 795.8615 825.0939 853.0363 917.9336 934.5268 990.9755 1031.9566 1064.5204 1156.2887 1333.3615 1586.5685 1595.1632 1604.8353 1616.1115 1624.8053 1625.8865 1647.1821 1653.3648 1755.9462 2130.1672 2705.1801 3255.5973 3333.1922 3356.0461 3391.3960 3414.4989 3447.1409 3461.7462 3537.5548 3572.6373 3678.5965 3738.6716 3816.5337 3825.3308 3826.6082 3833.0216 3833.1661 7.3092 6.9700 6.8257 6.2001 6.7649 8.1841 7.0092 5.7341 6.8154 7.5566 7.4844 7.0647 6.1810 4.8438 3.7059 4.8109 5.1022 4.8314 5.1172 3.5535 3.7245 5.2591 4.0687 1.3022 1.3956 3.6053 1.3369 1.4667 1.1284 5.7934 1.9560 2.0762 1.0678 1.0766 1.0755 1.0903 1.9719 8.4096 7.5347 1.7157 1.0473 1.1773 1.0699 1.0570 1.0417 1.0429 1.0564 1.4993 2.6685 1.0551 1.0327 1.0618 1.0656 9.0714 1.0409 6.2739 2.3571 1.5452 1.0910 1.1276 1.0806 1.0747 1.0742 1.0727 1.0686 1.0709 1.0650 1.0719 1.0572 1.1386 1.0765 1.0672 1.0659 1.0657 1.0695 1.0639 1.0645 1.0645 1.0489 1.0846 1.0559 1.0660 1.0664 1.0673 1.0664 1.0677 1.0731 0.0049 0.0079 0.0115 0.0121 0.0145 0.0180 0.0171 0.0201 0.0303 0.0387 0.0441 0.0643 0.0852 0.0813 0.0728 0.1081 0.1193 0.1209 0.1393 0.1030 0.1267 0.1901 0.1676 0.0549 0.0658 0.1715 0.0744 0.0841 0.0706 0.4150 0.1523 0.1833 0.0988 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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 CONF149 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 1090.1271525220 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) -0.0335411164 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.395445 0.000000 1.433926 2.297555 0.000000 1.395410 2.315752 2.300729 0.000000 1.484549 2.337717 2.395280 2.338039 0.000000 2.133241 3.258097 2.766768 2.572646 1.021384 0.000000 2.173439 2.657067 2.743383 3.300678 1.053138 1.695583 0.000000 4.341818 5.192557 3.098621 5.129519 4.479832 4.367657 4.318492 0.000000 3.878003 3.327761 3.573810 5.227823 4.107969 4.910008 3.464594 4.534784 0.000000 4.400404 5.576736 3.651382 4.932780 4.000534 3.432355 3.982664 2.123645 5.658493 0.000000 3.452895 3.607942 3.722244 4.696306 2.496704 2.991706 1.444057 4.548461 3.039561 4.408729 0.000000 3.547554 3.381806 3.706740 4.896315 2.962758 3.649908 1.983508 4.639750 2.140067 4.928703 0.987684 0.000000 3.497842 4.745379 3.840365 3.552354 2.565683 1.544862 3.066064 4.656380 6.240967 3.066358 4.094266 4.891295 0.000000 3.624804 4.951270 3.924204 3.330406 3.036291 2.073457 3.735941 4.878172 6.762593 3.340106 4.897196 5.618477 0.966128 0.000000 3.890329 4.261895 3.847968 5.111403 2.957909 3.202745 1.983812 3.956127 3.312395 3.770806 0.984745 1.579714 4.028659 4.857182 0.000000 3.850881 5.117553 3.848597 4.100000 2.981833 2.042442 3.249900 3.974241 6.125432 2.175358 4.050506 4.839160 0.987521 1.557446 3.750858 0.000000 4.214111 3.560921 4.190167 5.575844 4.186058 5.027612 3.416701 5.231833 0.981921 6.104602 2.735242 1.748879 6.387164 6.998429 3.170338 6.334512 0.000000 4.096013 3.167762 4.314816 5.371321 4.196072 5.138662 3.570493 5.862837 1.545504 6.670338 3.145340 2.230896 6.598588 7.157153 3.785097 6.683022 0.965474 0.000000 4.075064 5.116897 2.880044 4.624514 4.263913 4.000272 4.325027 0.984262 5.091075 1.731161 4.835007 5.045564 4.108897 4.171530 4.325090 3.461777 5.772976 6.300870 0.000000 3.146684 4.199480 1.934640 3.699665 3.511776 3.363290 3.692842 1.536394 4.580850 2.151890 4.398945 4.569970 3.737071 3.769522 4.072363 3.294400 5.262818 5.675636 0.969683 0.000000 4.728547 5.901278 4.235612 5.259503 4.020124 3.333195 3.933258 2.995106 6.015418 0.990719 4.264566 4.940519 2.715358 3.170706 3.596652 1.737055 6.318794 6.886036 2.709725 3.018845 0.000000 5.635245 6.841925 5.103183 6.063425 4.939943 4.186691 4.880001 3.536840 6.913471 1.567291 5.163336 5.852387 3.320724 3.655671 4.446845 2.347808 7.225957 7.823796 3.217201 3.702918 0.965522 0.000000 4.978675 5.610730 4.516841 6.077191 4.167422 4.070784 3.414568 3.276897 4.353668 2.973592 2.743512 3.184400 4.364886 5.136974 1.760964 3.707497 4.441374 5.222128 3.766840 3.929486 2.757714 3.382669 0.000000 4.849773 5.701090 4.374816 5.779347 4.009578 3.684208 3.461882 3.025906 4.957269 2.154689 3.169456 3.762269 3.678670 4.402642 2.269806 2.904755 5.123740 5.829486 3.294236 3.532098 1.795506 2.413625 0.983210 0.000000 5.879451 6.468833 5.476728 6.970967 4.964768 4.832177 4.163961 4.091948 5.031009 3.669717 3.310689 3.765384 4.995493 5.812930 2.358706 4.322043 5.003635 5.815084 4.603949 4.849942 3.294675 3.729419 0.965248 1.559514 0.000000 3.726219 3.571333 2.808325 4.911199 4.331388 4.941087 3.963325 3.323304 1.784628 4.911795 3.946499 3.332687 6.087088 6.424728 3.927060 5.838124 2.755477 3.204932 3.879933 3.427911 5.528633 6.355365 4.433848 4.817863 5.249774 0.000000 2.860841 2.885392 1.863211 3.976286 3.631797 4.213540 3.464565 3.064980 2.234724 4.447824 3.792472 3.343309 5.366709 5.619851 3.843674 5.195155 3.120707 3.414111 3.392418 2.755781 5.091335 5.945893 4.443554 4.653509 5.344421 0.972460 0.000000 4.310098 4.026998 3.355021 5.367496 5.115924 5.743678 4.838944 3.886150 2.395944 5.647845 4.877459 4.212298 6.890466 7.146645 4.889477 6.658002 3.366851 3.685421 4.414223 3.979063 6.341107 7.133502 5.345188 5.714809 6.144083 0.965674 1.546850 0.000000 5.089151 5.566730 3.973181 6.184759 5.095283 5.222958 4.575424 1.811816 3.742624 3.417856 4.249460 4.093765 5.764256 6.205251 3.574417 5.097168 4.376573 5.191930 2.786437 3.096841 3.989630 4.550109 2.816913 3.114931 3.461117 2.821284 3.107924 3.418067 0.000000 4.551066 4.845243 3.449838 5.712294 4.735876 5.038700 4.227374 2.136114 2.892114 3.859638 3.956690 3.620234 5.818883 6.240499 3.479628 5.289559 3.633571 4.393144 3.016741 3.033345 4.464041 5.150050 3.219213 3.598409 3.955151 1.853799 2.256510 2.476588 0.977279 0.000000 4.952366 5.474187 4.039707 6.096303 4.680506 4.759203 4.047085 2.132546 3.707012 3.107781 3.564594 3.551478 5.255847 5.817621 2.773072 4.575965 4.154382 5.004267 2.987995 3.255792 3.461311 4.064047 1.852585 2.271666 2.499865 3.204874 3.414249 3.971228 0.977806 1.552635 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:1.7272,-1.1609,-.3087;2.8601,-.3958,-.0289;.9329,-.4638,-1.2779;2.0542,-2.419,-.816;.9607,-1.3447,.9494;.1799,-2.0009,.8959;.6548,-.4709,1.4513;-1.8789,.7105,-1.8402;1.5984,2.664,.3176;-2.647,-.9278,-.7285;.232,.6965,2.1887;.781,1.4601,1.8868;-1.0202,-2.9735,.875;-.8902,-3.6223,.1711;-.6959,.901,1.9301;-1.7948,-2.428,.5964;1.7997,2.7435,1.2754;2.7135,2.445,1.3651;-1.8222,-.2407,-2.0867;-.8995,-.4718,-1.8985;-2.9782,-1.2363,.1528;-3.8864,-1.5338,.0151;-2.3468,1.1551,1.3725;-2.6962,.2969,1.0437;-2.9818,1.4744,2.0255;.9684,2.3439,-1.3211;1.0841,1.386,-1.4419;1.4145,2.7608,-2.0693;-1.8455,2.3719,-1.1181;-.8747,2.4725,-1.1693;-2.0234,2.0714,-.2048; 0.4736825 0.4389010 0.3351296 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= 1.74D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04403237888 -1013.04403238 1 1.009741510829e+03 -4.580850341106e+03 1.467958536598e+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. PT139S Fri Sep 30 00:36:00 2022 -24.65851 -24.64899 -24.64881 -19.15989 -19.14072 -19.13554 -19.13406 -19.13406 -19.12618 -19.12615 -19.12193 -19.11475 -6.87092 -1.20945 -1.16612 -1.16387 -1.06102 -1.03311 -1.03107 -1.02544 -1.01665 -1.01480 -1.00866 -1.00346 -0.99564 -0.59571 -0.58051 -0.55506 -0.55117 -0.54323 -0.54159 -0.53881 -0.53380 -0.53326 -0.52635 -0.52276 -0.51075 -0.50008 -0.44337 -0.43739 -0.43027 -0.42894 -0.42359 -0.41864 -0.40582 -0.40466 -0.39829 -0.39628 -0.39264 -0.38762 -0.37832 -0.37564 -0.37025 -0.33724 -0.33566 -0.33421 -0.33120 -0.33001 -0.32420 -0.32346 -0.31530 -0.00554 0.01712 0.02427 0.03124 0.05292 0.06300 0.07481 0.07884 0.08303 0.10250 0.10964 0.11657 0.12196 0.12744 0.13184 0.13246 0.14106 0.15320 0.15608 0.16132 0.16478 0.17098 0.17817 0.18490 0.18855 0.19151 0.19755 0.20350 0.20395 0.21406 0.22049 0.22265 0.23500 0.23735 0.23942 0.24480 0.24578 0.25456 0.25555 0.25789 0.26393 0.26758 0.27116 0.27559 0.27951 0.28305 0.28684 0.29326 0.29436 0.29912 0.30060 0.30679 0.30900 0.31465 0.31935 0.33460 0.35030 0.35263 0.36117 0.36819 0.37306 0.38350 0.40467 0.41462 0.42954 0.44041 0.45575 0.46930 0.47224 0.48174 0.49245 0.50523 0.50909 0.52124 0.53042 0.53441 0.54892 0.56826 0.57072 0.57424 0.58081 0.58777 0.59614 0.59900 0.60532 0.62055 0.62557 0.63539 0.64192 0.65469 0.67775 0.68183 0.68659 0.70235 0.71420 0.78194 0.94501 0.95523 0.96099 0.96876 0.97770 0.98735 0.99472 1.00302 1.00564 1.01518 1.02412 1.03734 1.04065 1.05471 1.06227 1.06945 1.07951 1.08648 1.09234 1.10011 1.10781 1.11213 1.11660 1.12582 1.13297 1.13713 1.14493 1.16412 1.17816 1.23191 1.24667 1.25928 1.26587 1.27225 1.28435 1.30221 1.30663 1.31817 1.32647 1.33401 1.33591 1.34263 1.36000 1.36330 1.36793 1.37204 1.38055 1.39113 1.40253 1.41225 1.42015 1.42976 1.43328 1.45469 1.46626 1.47147 1.48014 1.48587 1.49250 1.49918 1.51237 1.52723 1.53196 1.54615 1.55550 1.58316 1.59722 1.61066 1.62897 1.63380 1.63987 1.66694 1.67958 1.69236 1.71349 1.72779 1.73012 1.74173 1.76177 1.77939 1.78085 1.82067 1.83223 1.86852 1.90132 1.97825 2.01334 2.01883 2.03169 2.03785 2.04298 2.04666 2.07148 2.12739 2.20520 2.22097 2.24151 2.28500 2.29494 2.30824 2.31137 2.32124 2.36590 2.37559 2.38307 2.39717 2.40021 2.41294 2.45967 2.47861 2.58314 2.58580 2.59156 2.63285 2.64005 2.68145 2.71161 2.71999 2.72168 2.72918 2.76888 2.77561 2.79035 2.80496 2.83859 2.85393 2.87633 2.91633 3.06929 3.07858 3.08969 3.09996 3.10485 3.10648 3.12068 3.12961 3.13444 3.14439 3.15933 3.17004 3.17841 3.18685 3.20671 3.22091 3.24050 3.27333 3.28994 3.29668 3.30731 3.31490 3.32758 3.33187 3.34561 3.38012 3.47369 3.62111 3.68476 3.69044 3.70166 3.71993 3.72540 3.73669 3.77302 3.78213 3.79886 3.80179 3.81310 3.82417 3.82889 3.84231 3.88095 3.89714 3.89916 3.91819 3.92322 3.92807 3.93540 3.93760 3.94492 3.95899 3.96064 3.97241 4.08418 4.23569 4.25418 4.39540 4.64779 4.65479 4.99466 5.01355 5.01799 5.03216 5.04889 5.05466 5.05842 5.07657 5.09186 5.35757 5.37450 5.39147 5.40437 5.42706 5.46117 5.47070 5.50062 5.57438 5.63856 5.65154 5.65716 5.66696 5.67558 5.70409 5.71575 5.76428 5.82314 6.32306 6.32981 6.35012 6.39861 6.41698 6.44557 6.52063 6.61722 6.66582 14.55626 49.87748 49.89135 49.91202 49.92177 49.92655 49.93264 49.94798 49.95849 49.97262 66.83155 66.83877 66.85233 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 0.970901 -0.410595 -0.440847 -0.416131 -0.901994 0.575313 0.573442 0.376181 0.387371 0.406212 -0.814633 0.425926 -0.750850 0.325019 0.419523 0.436111 -0.699899 0.305769 -0.719087 0.337202 -0.744491 0.349561 -0.738037 0.392283 0.351623 -0.648134 0.306904 0.342283 -0.760596 0.383139 0.380532 -0.00000 -6.2734 0.6129 0.3777 6.3145 -70.8595 -87.2261 -91.6801 22.2255 -14.4251 -1.2850 12.3957 -3.9709 -8.4249 22.2255 -14.4251 -1.2850 -96.3363 -48.8757 -8.7053 -6.9875 9.1352 42.6681 14.7061 23.5516 -27.5298 -43.4436 -1385.3392 -1710.4891 -942.4355 209.4466 -91.0167 134.3331 -11.7135 -129.4710 -29.8869 -549.9256 -404.2573 -436.3396 51.0620 -62.2339 6.4165 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-099 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF149 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0440324 RMSD=1.332e-09 Dipole=1.8876844,1.3582073,0.8739727 Quadrupole=23.64565,-10.5200734,-13.1255766,1.1580737,-1.0232641,-5.6566313 PG=C01 [X(B1F3H18O9)] 0 -0.7869104965 -1.7988794504 -0.5835689313 0 -2.0337040869 -1.5803381293 -1.1709471781 0 -0.7778902213 -1.1838627451 0.7117365743 0 -0.5046998865 -3.1577135743 -0.4383220111 0 0.2544826022 -1.1911642722 -1.4496336133 0 1.2194862851 -1.4026454497 -1.1902696389 0 0.1606988661 -0.162537615 -1.6551378466 0 0.6979582387 0.8682644581 2.5039694719 0 -2.5776472791 1.6405765974 -0.5354728526 0 2.4848276039 0.2211698376 1.5562179685 0 0.0639835679 1.2400746923 -1.9847198824 0 -0.8655159175 1.5273789309 -1.8144092998 0 2.6992613623 -1.677546455 -0.8419992305 0 2.7603806073 -2.5071931346 -0.3507209227 0 0.6304297198 1.7411994027 -1.3540569571 0 2.9541806348 -0.9689073851 -0.2032150352 0 -2.5319280996 1.9326956754 -1.4718191962 0 -3.0805875333 1.3040933867 -1.9575886432 0 1.0998944763 -0.0281446094 2.5645434631 0 0.5335086103 -0.5723396131 1.9959104997 0 3.1461692057 0.4052347357 0.8418847405 0 3.9983351782 0.5209215062 1.280818036 0 1.6718593205 2.5094985283 -0.1598478 0 2.3278228991 1.8455251046 0.1492697959 0 2.1795412971 3.2757116654 -0.4546025378 0 -2.3277695396 1.1162945213 1.1520066038 0 -1.9368108434 0.2292773108 1.0743575472 0 -3.1047310599 1.0144812929 1.7163564866 0 -0.0340757081 2.4708425706 2.0814215495 0 -0.8797660257 2.101271125 1.7600190832 0 0.5083751105 2.6033853351 1.2787487542 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:-.7869,-1.7989,-.5836;-2.0337,-1.5803,-1.1709;-.7779,-1.1839,.7117;-.5047,-3.1577,-.4383;.2545,-1.1912,-1.4496;1.2195,-1.4026,-1.1903;.1607,-.1625,-1.6551;.698,.8683,2.504;-2.5776,1.6406,-.5355;2.4848,.2212,1.5562;.064,1.2401,-1.9847;-.8655,1.5274,-1.8144;2.6993,-1.6775,-.842;2.7604,-2.5072,-.3507;.6304,1.7412,-1.3541;2.9542,-.9689,-.2032;-2.5319,1.9327,-1.4718;-3.0806,1.3041,-1.9576;1.0999,-.0281,2.5645;.5335,-.5723,1.9959;3.1462,.4052,.8419;3.9983,.5209,1.2808;1.6719,2.5095,-.1598;2.3278,1.8455,.1493;2.1795,3.2757,-.4546;-2.3278,1.1163,1.152;-1.9368,.2293,1.0744;-3.1047,1.0145,1.7164;-.0341,2.4708,2.0814;-.8798,2.1013,1.76;.5084,2.6034,1.2787; 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 CONF149 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 1090.1271525220 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) -0.0335411164 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.395445 0.000000 1.433926 2.297555 0.000000 1.395410 2.315752 2.300729 0.000000 1.484549 2.337717 2.395280 2.338039 0.000000 2.133241 3.258097 2.766768 2.572646 1.021384 0.000000 2.173439 2.657067 2.743383 3.300678 1.053138 1.695583 0.000000 4.341818 5.192557 3.098621 5.129519 4.479832 4.367657 4.318492 0.000000 3.878003 3.327761 3.573810 5.227823 4.107969 4.910008 3.464594 4.534784 0.000000 4.400404 5.576736 3.651382 4.932780 4.000534 3.432355 3.982664 2.123645 5.658493 0.000000 3.452895 3.607942 3.722244 4.696306 2.496704 2.991706 1.444057 4.548461 3.039561 4.408729 0.000000 3.547554 3.381806 3.706740 4.896315 2.962758 3.649908 1.983508 4.639750 2.140067 4.928703 0.987684 0.000000 3.497842 4.745379 3.840365 3.552354 2.565683 1.544862 3.066064 4.656380 6.240967 3.066358 4.094266 4.891295 0.000000 3.624804 4.951270 3.924204 3.330406 3.036291 2.073457 3.735941 4.878172 6.762593 3.340106 4.897196 5.618477 0.966128 0.000000 3.890329 4.261895 3.847968 5.111403 2.957909 3.202745 1.983812 3.956127 3.312395 3.770806 0.984745 1.579714 4.028659 4.857182 0.000000 3.850881 5.117553 3.848597 4.100000 2.981833 2.042442 3.249900 3.974241 6.125432 2.175358 4.050506 4.839160 0.987521 1.557446 3.750858 0.000000 4.214111 3.560921 4.190167 5.575844 4.186058 5.027612 3.416701 5.231833 0.981921 6.104602 2.735242 1.748879 6.387164 6.998429 3.170338 6.334512 0.000000 4.096013 3.167762 4.314816 5.371321 4.196072 5.138662 3.570493 5.862837 1.545504 6.670338 3.145340 2.230896 6.598588 7.157153 3.785097 6.683022 0.965474 0.000000 4.075064 5.116897 2.880044 4.624514 4.263913 4.000272 4.325027 0.984262 5.091075 1.731161 4.835007 5.045564 4.108897 4.171530 4.325090 3.461777 5.772976 6.300870 0.000000 3.146684 4.199480 1.934640 3.699665 3.511776 3.363290 3.692842 1.536394 4.580850 2.151890 4.398945 4.569970 3.737071 3.769522 4.072363 3.294400 5.262818 5.675636 0.969683 0.000000 4.728547 5.901278 4.235612 5.259503 4.020124 3.333195 3.933258 2.995106 6.015418 0.990719 4.264566 4.940519 2.715358 3.170706 3.596652 1.737055 6.318794 6.886036 2.709725 3.018845 0.000000 5.635245 6.841925 5.103183 6.063425 4.939943 4.186691 4.880001 3.536840 6.913471 1.567291 5.163336 5.852387 3.320724 3.655671 4.446845 2.347808 7.225957 7.823796 3.217201 3.702918 0.965522 0.000000 4.978675 5.610730 4.516841 6.077191 4.167422 4.070784 3.414568 3.276897 4.353668 2.973592 2.743512 3.184400 4.364886 5.136974 1.760964 3.707497 4.441374 5.222128 3.766840 3.929486 2.757714 3.382669 0.000000 4.849773 5.701090 4.374816 5.779347 4.009578 3.684208 3.461882 3.025906 4.957269 2.154689 3.169456 3.762269 3.678670 4.402642 2.269806 2.904755 5.123740 5.829486 3.294236 3.532098 1.795506 2.413625 0.983210 0.000000 5.879451 6.468833 5.476728 6.970967 4.964768 4.832177 4.163961 4.091948 5.031009 3.669717 3.310689 3.765384 4.995493 5.812930 2.358706 4.322043 5.003635 5.815084 4.603949 4.849942 3.294675 3.729419 0.965248 1.559514 0.000000 3.726219 3.571333 2.808325 4.911199 4.331388 4.941087 3.963325 3.323304 1.784628 4.911795 3.946499 3.332687 6.087088 6.424728 3.927060 5.838124 2.755477 3.204932 3.879933 3.427911 5.528633 6.355365 4.433848 4.817863 5.249774 0.000000 2.860841 2.885392 1.863211 3.976286 3.631797 4.213540 3.464565 3.064980 2.234724 4.447824 3.792472 3.343309 5.366709 5.619851 3.843674 5.195155 3.120707 3.414111 3.392418 2.755781 5.091335 5.945893 4.443554 4.653509 5.344421 0.972460 0.000000 4.310098 4.026998 3.355021 5.367496 5.115924 5.743678 4.838944 3.886150 2.395944 5.647845 4.877459 4.212298 6.890466 7.146645 4.889477 6.658002 3.366851 3.685421 4.414223 3.979063 6.341107 7.133502 5.345188 5.714809 6.144083 0.965674 1.546850 0.000000 5.089151 5.566730 3.973181 6.184759 5.095283 5.222958 4.575424 1.811816 3.742624 3.417856 4.249460 4.093765 5.764256 6.205251 3.574417 5.097168 4.376573 5.191930 2.786437 3.096841 3.989630 4.550109 2.816913 3.114931 3.461117 2.821284 3.107924 3.418067 0.000000 4.551066 4.845243 3.449838 5.712294 4.735876 5.038700 4.227374 2.136114 2.892114 3.859638 3.956690 3.620234 5.818883 6.240499 3.479628 5.289559 3.633571 4.393144 3.016741 3.033345 4.464041 5.150050 3.219213 3.598409 3.955151 1.853799 2.256510 2.476588 0.977279 0.000000 4.952366 5.474187 4.039707 6.096303 4.680506 4.759203 4.047085 2.132546 3.707012 3.107781 3.564594 3.551478 5.255847 5.817621 2.773072 4.575965 4.154382 5.004267 2.987995 3.255792 3.461311 4.064047 1.852585 2.271666 2.499865 3.204874 3.414249 3.971228 0.977806 1.552635 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:1.7272,-1.1609,-.3087;2.8601,-.3958,-.0289;.9329,-.4638,-1.2779;2.0542,-2.419,-.816;.9607,-1.3447,.9494;.1799,-2.0009,.8959;.6548,-.4709,1.4513;-1.8789,.7105,-1.8402;1.5984,2.664,.3176;-2.647,-.9278,-.7285;.232,.6965,2.1887;.781,1.4601,1.8868;-1.0202,-2.9735,.875;-.8902,-3.6223,.1711;-.6959,.901,1.9301;-1.7948,-2.428,.5964;1.7997,2.7435,1.2754;2.7135,2.445,1.3651;-1.8222,-.2407,-2.0867;-.8995,-.4718,-1.8985;-2.9782,-1.2363,.1528;-3.8864,-1.5338,.0151;-2.3468,1.1551,1.3725;-2.6962,.2969,1.0437;-2.9818,1.4744,2.0255;.9684,2.3439,-1.3211;1.0841,1.386,-1.4419;1.4145,2.7608,-2.0693;-1.8455,2.3719,-1.1181;-.8747,2.4725,-1.1693;-2.0234,2.0714,-.2048; 0.4736825 0.4389010 0.3351296 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= 1.74D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04403237888 -1013.04403238 1 1.009741510829e+03 -4.580850341106e+03 1.467958536598e+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 7.6648 161.76 0.0345 0.000 61 62 0.68238 61 64 -0.12960 -1012.76235744 2 Singlet-A 7.8438 158.07 0.0736 0.000 59 63 -0.12892 60 62 0.66738 3 Singlet-A 7.8562 157.82 0.0142 0.000 59 62 0.65922 60 63 -0.15161 4 Singlet-A 8.0149 154.69 0.0149 0.000 55 62 -0.10318 58 62 0.64665 58 64 -0.13296 5 Singlet-A 8.0559 153.90 0.0181 0.000 54 63 -0.10833 55 62 -0.25529 57 62 0.60632 6 Singlet-A 8.1070 152.93 0.1198 0.000 54 62 0.12563 55 62 0.31674 55 63 0.15144 56 62 0.49535 57 62 0.24888 58 63 -0.10918 7 Singlet-A 8.1510 152.11 0.0644 0.000 54 62 -0.11016 54 63 0.10438 55 62 0.50464 56 62 -0.37275 56 63 0.14729 57 62 0.17853 8 Singlet-A 8.2117 150.98 0.0994 0.000 54 62 0.62386 56 62 -0.18136 56 64 0.11328 9 Singlet-A 8.4582 146.59 0.0009 0.000 61 63 0.68307 10 Singlet-A 8.5993 144.18 0.0047 0.000 58 62 -0.10844 59 62 0.17508 59 63 -0.37761 60 62 -0.13176 60 63 0.49744 11 Singlet-A 8.6301 143.67 0.0137 0.000 59 63 -0.15180 61 62 0.13457 61 64 0.64420 61 66 -0.13263 12 Singlet-A 8.6534 143.28 0.0124 0.000 59 63 0.51015 60 63 0.42496 61 64 0.15979 13 Singlet-A 8.7802 141.21 0.0055 0.000 53 62 0.12197 54 62 0.13526 56 63 0.14344 57 63 0.49615 58 63 -0.36133 14 Singlet-A 8.7998 140.89 0.0173 0.000 56 62 0.11086 56 63 0.15268 57 63 0.29374 58 62 0.15183 58 63 0.39536 58 64 0.20149 60 64 -0.29066 61 65 0.10221 15 Singlet-A 8.8176 140.61 0.0094 0.000 58 63 -0.12643 61 65 0.66313 61 68 -0.10026 16 Singlet-A 8.8476 140.13 0.0022 0.000 54 63 0.21292 55 63 -0.20539 56 62 0.14576 56 63 0.34477 57 63 -0.12300 58 63 0.16283 59 64 0.15838 60 64 0.39884 17 Singlet-A 8.8576 139.98 0.0196 0.000 54 63 -0.20564 56 63 -0.28962 57 63 0.28610 58 63 0.17095 59 64 0.26939 60 64 0.35252 18 Singlet-A 8.8852 139.54 0.0034 0.000 57 63 -0.12211 58 63 -0.15212 58 64 0.15142 59 64 0.56315 60 64 -0.20082 19 Singlet-A 8.9097 139.16 0.0147 0.000 54 62 -0.12866 55 62 -0.14556 55 63 0.55043 56 63 0.26291 60 64 0.11779 20 Singlet-A 8.9466 138.58 0.0173 0.000 54 62 0.12615 54 63 0.28622 56 63 -0.19206 56 64 -0.19153 57 64 0.18163 58 63 -0.10710 58 64 0.22526 58 66 -0.10158 59 64 -0.16312 59 65 -0.18190 60 64 0.13753 60 65 0.27197 PT7055.400S Fri Sep 30 00:50:43 2022 -24.65851 -24.64899 -24.64881 -19.15989 -19.14072 -19.13554 -19.13406 -19.13406 -19.12618 -19.12615 -19.12193 -19.11475 -6.87092 -1.20945 -1.16612 -1.16387 -1.06102 -1.03311 -1.03107 -1.02544 -1.01665 -1.01480 -1.00866 -1.00346 -0.99564 -0.59571 -0.58051 -0.55506 -0.55117 -0.54323 -0.54159 -0.53881 -0.53380 -0.53326 -0.52635 -0.52276 -0.51075 -0.50008 -0.44337 -0.43739 -0.43027 -0.42894 -0.42359 -0.41864 -0.40582 -0.40466 -0.39829 -0.39628 -0.39264 -0.38762 -0.37832 -0.37564 -0.37025 -0.33724 -0.33566 -0.33421 -0.33120 -0.33001 -0.32420 -0.32346 -0.31530 -0.00554 0.01712 0.02427 0.03124 0.05292 0.06300 0.07481 0.07884 0.08303 0.10250 0.10964 0.11657 0.12196 0.12744 0.13184 0.13246 0.14106 0.15320 0.15608 0.16132 0.16478 0.17098 0.17817 0.18490 0.18855 0.19151 0.19755 0.20350 0.20395 0.21406 0.22049 0.22265 0.23500 0.23735 0.23942 0.24480 0.24578 0.25456 0.25555 0.25789 0.26393 0.26758 0.27116 0.27559 0.27951 0.28305 0.28684 0.29326 0.29436 0.29912 0.30060 0.30679 0.30900 0.31465 0.31935 0.33460 0.35030 0.35263 0.36117 0.36819 0.37306 0.38350 0.40467 0.41462 0.42954 0.44041 0.45575 0.46930 0.47224 0.48174 0.49245 0.50523 0.50909 0.52124 0.53042 0.53441 0.54892 0.56826 0.57072 0.57424 0.58081 0.58777 0.59614 0.59900 0.60532 0.62055 0.62557 0.63539 0.64192 0.65469 0.67775 0.68183 0.68659 0.70235 0.71420 0.78194 0.94501 0.95523 0.96099 0.96876 0.97770 0.98735 0.99472 1.00302 1.00564 1.01518 1.02412 1.03734 1.04065 1.05471 1.06227 1.06945 1.07951 1.08648 1.09234 1.10011 1.10781 1.11213 1.11660 1.12582 1.13297 1.13713 1.14493 1.16412 1.17816 1.23191 1.24667 1.25928 1.26587 1.27225 1.28435 1.30221 1.30663 1.31817 1.32647 1.33401 1.33591 1.34263 1.36000 1.36330 1.36793 1.37204 1.38055 1.39113 1.40253 1.41225 1.42015 1.42976 1.43328 1.45469 1.46626 1.47147 1.48014 1.48587 1.49250 1.49918 1.51237 1.52723 1.53196 1.54615 1.55550 1.58316 1.59722 1.61066 1.62897 1.63380 1.63987 1.66694 1.67958 1.69236 1.71349 1.72779 1.73012 1.74173 1.76177 1.77939 1.78085 1.82067 1.83223 1.86852 1.90132 1.97825 2.01334 2.01883 2.03169 2.03785 2.04298 2.04666 2.07148 2.12739 2.20520 2.22097 2.24151 2.28500 2.29494 2.30824 2.31137 2.32124 2.36590 2.37559 2.38307 2.39717 2.40021 2.41294 2.45967 2.47861 2.58314 2.58580 2.59156 2.63285 2.64005 2.68145 2.71161 2.71999 2.72168 2.72918 2.76888 2.77561 2.79035 2.80496 2.83859 2.85393 2.87633 2.91633 3.06929 3.07858 3.08969 3.09996 3.10485 3.10648 3.12068 3.12961 3.13444 3.14439 3.15933 3.17004 3.17841 3.18685 3.20671 3.22091 3.24050 3.27333 3.28994 3.29668 3.30731 3.31490 3.32758 3.33187 3.34561 3.38012 3.47369 3.62111 3.68476 3.69044 3.70166 3.71993 3.72540 3.73669 3.77302 3.78213 3.79886 3.80179 3.81310 3.82417 3.82889 3.84231 3.88095 3.89714 3.89916 3.91819 3.92322 3.92807 3.93540 3.93760 3.94492 3.95899 3.96064 3.97241 4.08418 4.23569 4.25418 4.39540 4.64779 4.65479 4.99466 5.01355 5.01799 5.03216 5.04889 5.05466 5.05842 5.07657 5.09186 5.35757 5.37450 5.39147 5.40437 5.42706 5.46117 5.47070 5.50062 5.57438 5.63856 5.65154 5.65716 5.66696 5.67558 5.70409 5.71575 5.76428 5.82314 6.32306 6.32981 6.35012 6.39861 6.41698 6.44557 6.52063 6.61722 6.66582 14.55626 49.87748 49.89135 49.91202 49.92177 49.92655 49.93264 49.94798 49.95849 49.97262 66.83155 66.83877 66.85233 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 0.970901 -0.410595 -0.440847 -0.416131 -0.901994 0.575313 0.573442 0.376181 0.387371 0.406212 -0.814633 0.425926 -0.750850 0.325019 0.419523 0.436111 -0.699899 0.305769 -0.719087 0.337202 -0.744491 0.349561 -0.738037 0.392283 0.351623 -0.648134 0.306904 0.342283 -0.760596 0.383139 0.380532 -0.00000 -6.2734 0.6129 0.3777 6.3145 -70.8595 -87.2261 -91.6801 22.2255 -14.4251 -1.2850 12.3957 -3.9709 -8.4249 22.2255 -14.4251 -1.2850 -96.3363 -48.8757 -8.7053 -6.9875 9.1352 42.6681 14.7061 23.5516 -27.5298 -43.4436 -1385.3392 -1710.4891 -942.4355 209.4466 -91.0167 134.3331 -11.7135 -129.4710 -29.8869 -549.9256 -404.2573 -436.3396 51.0620 -62.2339 6.4165 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-099 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF149 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0440324 RMSD=1.332e-09 PG=C01 [X(B1F3H18O9)] 0 -0.7869104965 -1.7988794504 -0.5835689313 0 -2.0337040869 -1.5803381293 -1.1709471781 0 -0.7778902213 -1.1838627451 0.7117365743 0 -0.5046998865 -3.1577135743 -0.4383220111 0 0.2544826022 -1.1911642722 -1.4496336133 0 1.2194862851 -1.4026454497 -1.1902696389 0 0.1606988661 -0.162537615 -1.6551378466 0 0.6979582387 0.8682644581 2.5039694719 0 -2.5776472791 1.6405765974 -0.5354728526 0 2.4848276039 0.2211698376 1.5562179685 0 0.0639835679 1.2400746923 -1.9847198824 0 -0.8655159175 1.5273789309 -1.8144092998 0 2.6992613623 -1.677546455 -0.8419992305 0 2.7603806073 -2.5071931346 -0.3507209227 0 0.6304297198 1.7411994027 -1.3540569571 0 2.9541806348 -0.9689073851 -0.2032150352 0 -2.5319280996 1.9326956754 -1.4718191962 0 -3.0805875333 1.3040933867 -1.9575886432 0 1.0998944763 -0.0281446094 2.5645434631 0 0.5335086103 -0.5723396131 1.9959104997 0 3.1461692057 0.4052347357 0.8418847405 0 3.9983351782 0.5209215062 1.280818036 0 1.6718593205 2.5094985283 -0.1598478 0 2.3278228991 1.8455251046 0.1492697959 0 2.1795412971 3.2757116654 -0.4546025378 0 -2.3277695396 1.1162945213 1.1520066038 0 -1.9368108434 0.2292773108 1.0743575472 0 -3.1047310599 1.0144812929 1.7163564866 0 -0.0340757081 2.4708425706 2.0814215495 0 -0.8797660257 2.101271125 1.7600190832 0 0.5083751105 2.6033853351 1.2787487542 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:-.7869,-1.7989,-.5836;-2.0337,-1.5803,-1.1709;-.7779,-1.1839,.7117;-.5047,-3.1577,-.4383;.2545,-1.1912,-1.4496;1.2195,-1.4026,-1.1903;.1607,-.1625,-1.6551;.698,.8683,2.504;-2.5776,1.6406,-.5355;2.4848,.2212,1.5562;.064,1.2401,-1.9847;-.8655,1.5274,-1.8144;2.6993,-1.6775,-.842;2.7604,-2.5072,-.3507;.6304,1.7412,-1.3541;2.9542,-.9689,-.2032;-2.5319,1.9327,-1.4718;-3.0806,1.3041,-1.9576;1.0999,-.0281,2.5645;.5335,-.5723,1.9959;3.1462,.4052,.8419;3.9983,.5209,1.2808;1.6719,2.5095,-.1598;2.3278,1.8455,.1493;2.1795,3.2757,-.4546;-2.3278,1.1163,1.152;-1.9368,.2293,1.0744;-3.1047,1.0145,1.7164;-.0341,2.4708,2.0814;-.8798,2.1013,1.76;.5084,2.6034,1.2787; 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 CONF149 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 1090.1271525220 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) -0.0335411164 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.395445 0.000000 1.433926 2.297555 0.000000 1.395410 2.315752 2.300729 0.000000 1.484549 2.337717 2.395280 2.338039 0.000000 2.133241 3.258097 2.766768 2.572646 1.021384 0.000000 2.173439 2.657067 2.743383 3.300678 1.053138 1.695583 0.000000 4.341818 5.192557 3.098621 5.129519 4.479832 4.367657 4.318492 0.000000 3.878003 3.327761 3.573810 5.227823 4.107969 4.910008 3.464594 4.534784 0.000000 4.400404 5.576736 3.651382 4.932780 4.000534 3.432355 3.982664 2.123645 5.658493 0.000000 3.452895 3.607942 3.722244 4.696306 2.496704 2.991706 1.444057 4.548461 3.039561 4.408729 0.000000 3.547554 3.381806 3.706740 4.896315 2.962758 3.649908 1.983508 4.639750 2.140067 4.928703 0.987684 0.000000 3.497842 4.745379 3.840365 3.552354 2.565683 1.544862 3.066064 4.656380 6.240967 3.066358 4.094266 4.891295 0.000000 3.624804 4.951270 3.924204 3.330406 3.036291 2.073457 3.735941 4.878172 6.762593 3.340106 4.897196 5.618477 0.966128 0.000000 3.890329 4.261895 3.847968 5.111403 2.957909 3.202745 1.983812 3.956127 3.312395 3.770806 0.984745 1.579714 4.028659 4.857182 0.000000 3.850881 5.117553 3.848597 4.100000 2.981833 2.042442 3.249900 3.974241 6.125432 2.175358 4.050506 4.839160 0.987521 1.557446 3.750858 0.000000 4.214111 3.560921 4.190167 5.575844 4.186058 5.027612 3.416701 5.231833 0.981921 6.104602 2.735242 1.748879 6.387164 6.998429 3.170338 6.334512 0.000000 4.096013 3.167762 4.314816 5.371321 4.196072 5.138662 3.570493 5.862837 1.545504 6.670338 3.145340 2.230896 6.598588 7.157153 3.785097 6.683022 0.965474 0.000000 4.075064 5.116897 2.880044 4.624514 4.263913 4.000272 4.325027 0.984262 5.091075 1.731161 4.835007 5.045564 4.108897 4.171530 4.325090 3.461777 5.772976 6.300870 0.000000 3.146684 4.199480 1.934640 3.699665 3.511776 3.363290 3.692842 1.536394 4.580850 2.151890 4.398945 4.569970 3.737071 3.769522 4.072363 3.294400 5.262818 5.675636 0.969683 0.000000 4.728547 5.901278 4.235612 5.259503 4.020124 3.333195 3.933258 2.995106 6.015418 0.990719 4.264566 4.940519 2.715358 3.170706 3.596652 1.737055 6.318794 6.886036 2.709725 3.018845 0.000000 5.635245 6.841925 5.103183 6.063425 4.939943 4.186691 4.880001 3.536840 6.913471 1.567291 5.163336 5.852387 3.320724 3.655671 4.446845 2.347808 7.225957 7.823796 3.217201 3.702918 0.965522 0.000000 4.978675 5.610730 4.516841 6.077191 4.167422 4.070784 3.414568 3.276897 4.353668 2.973592 2.743512 3.184400 4.364886 5.136974 1.760964 3.707497 4.441374 5.222128 3.766840 3.929486 2.757714 3.382669 0.000000 4.849773 5.701090 4.374816 5.779347 4.009578 3.684208 3.461882 3.025906 4.957269 2.154689 3.169456 3.762269 3.678670 4.402642 2.269806 2.904755 5.123740 5.829486 3.294236 3.532098 1.795506 2.413625 0.983210 0.000000 5.879451 6.468833 5.476728 6.970967 4.964768 4.832177 4.163961 4.091948 5.031009 3.669717 3.310689 3.765384 4.995493 5.812930 2.358706 4.322043 5.003635 5.815084 4.603949 4.849942 3.294675 3.729419 0.965248 1.559514 0.000000 3.726219 3.571333 2.808325 4.911199 4.331388 4.941087 3.963325 3.323304 1.784628 4.911795 3.946499 3.332687 6.087088 6.424728 3.927060 5.838124 2.755477 3.204932 3.879933 3.427911 5.528633 6.355365 4.433848 4.817863 5.249774 0.000000 2.860841 2.885392 1.863211 3.976286 3.631797 4.213540 3.464565 3.064980 2.234724 4.447824 3.792472 3.343309 5.366709 5.619851 3.843674 5.195155 3.120707 3.414111 3.392418 2.755781 5.091335 5.945893 4.443554 4.653509 5.344421 0.972460 0.000000 4.310098 4.026998 3.355021 5.367496 5.115924 5.743678 4.838944 3.886150 2.395944 5.647845 4.877459 4.212298 6.890466 7.146645 4.889477 6.658002 3.366851 3.685421 4.414223 3.979063 6.341107 7.133502 5.345188 5.714809 6.144083 0.965674 1.546850 0.000000 5.089151 5.566730 3.973181 6.184759 5.095283 5.222958 4.575424 1.811816 3.742624 3.417856 4.249460 4.093765 5.764256 6.205251 3.574417 5.097168 4.376573 5.191930 2.786437 3.096841 3.989630 4.550109 2.816913 3.114931 3.461117 2.821284 3.107924 3.418067 0.000000 4.551066 4.845243 3.449838 5.712294 4.735876 5.038700 4.227374 2.136114 2.892114 3.859638 3.956690 3.620234 5.818883 6.240499 3.479628 5.289559 3.633571 4.393144 3.016741 3.033345 4.464041 5.150050 3.219213 3.598409 3.955151 1.853799 2.256510 2.476588 0.977279 0.000000 4.952366 5.474187 4.039707 6.096303 4.680506 4.759203 4.047085 2.132546 3.707012 3.107781 3.564594 3.551478 5.255847 5.817621 2.773072 4.575965 4.154382 5.004267 2.987995 3.255792 3.461311 4.064047 1.852585 2.271666 2.499865 3.204874 3.414249 3.971228 0.977806 1.552635 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:1.7272,-1.1609,-.3087;2.8601,-.3958,-.0289;.9329,-.4638,-1.2779;2.0542,-2.419,-.816;.9607,-1.3447,.9494;.1799,-2.0009,.8959;.6548,-.4709,1.4513;-1.8789,.7105,-1.8402;1.5984,2.664,.3176;-2.647,-.9278,-.7285;.232,.6965,2.1887;.781,1.4601,1.8868;-1.0202,-2.9735,.875;-.8902,-3.6223,.1711;-.6959,.901,1.9301;-1.7948,-2.428,.5964;1.7997,2.7435,1.2754;2.7135,2.445,1.3651;-1.8222,-.2407,-2.0867;-.8995,-.4718,-1.8985;-2.9782,-1.2363,.1528;-3.8864,-1.5338,.0151;-2.3468,1.1551,1.3725;-2.6962,.2969,1.0437;-2.9818,1.4744,2.0255;.9684,2.3439,-1.3211;1.0841,1.386,-1.4419;1.4145,2.7608,-2.0693;-1.8455,2.3719,-1.1181;-.8747,2.4725,-1.1693;-2.0234,2.0714,-.2048; 0.4736825 0.4389010 0.3351296 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= 3.76D-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= 734 734 734 734 734 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.05103287262 -1013.09018308576 -0.039150213134 -1013.09035823135 -0.000175145592 -1013.09051482038 -0.000156589032 -1013.09052500313 -0.000010182751 -1013.09052591758 -0.000000914446 -1013.09052595432 -0.000000036744 -1013.09052596581 -0.000000011485 -1013.09052596572 0.000000000082 -1013.09052597 9 1.009615425414e+03 -4.581179469840e+03 1.468367257161e+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. PT3145.900S Fri Sep 30 00:57:17 2022 -24.65653 -24.64695 -24.64670 -19.15778 -19.14036 -19.13523 -19.13381 -19.13365 -19.12595 -19.12584 -19.12162 -19.11473 -6.86033 -1.20554 -1.16309 -1.16045 -1.05881 -1.03210 -1.03008 -1.02448 -1.01541 -1.01377 -1.00752 -1.00228 -0.99449 -0.59223 -0.57830 -0.55335 -0.54997 -0.54205 -0.53960 -0.53760 -0.53264 -0.53218 -0.52523 -0.52070 -0.50796 -0.49721 -0.44281 -0.43688 -0.42960 -0.42808 -0.42297 -0.41776 -0.40554 -0.40440 -0.39798 -0.39592 -0.39215 -0.38724 -0.37752 -0.37564 -0.36978 -0.33729 -0.33574 -0.33435 -0.33117 -0.33004 -0.32437 -0.32361 -0.31556 -0.00603 0.01640 0.02354 0.03032 0.05136 0.06132 0.07317 0.07712 0.08136 0.09953 0.10779 0.11475 0.12026 0.12596 0.12965 0.13109 0.13852 0.15170 0.15432 0.15911 0.16299 0.16799 0.17574 0.18160 0.18548 0.18651 0.19147 0.19793 0.20012 0.20735 0.21429 0.21937 0.22676 0.23096 0.23560 0.23737 0.24151 0.24903 0.25081 0.25244 0.25624 0.26294 0.26900 0.27214 0.27441 0.27759 0.27994 0.28572 0.28698 0.28857 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1.25980 1.26197 1.26658 1.27361 1.27625 1.28735 1.29277 1.29878 1.31340 1.31908 1.33292 1.34575 1.34985 1.35252 1.36426 1.38109 1.38544 1.38942 1.39647 1.40457 1.40652 1.41290 1.42904 1.43711 1.43988 1.44363 1.45636 1.45899 1.46252 1.47252 1.47729 1.49185 1.51788 1.52259 1.53488 1.54128 1.54558 1.55824 1.56468 1.57107 1.57700 1.58861 1.59432 1.59835 1.61760 1.62021 1.62639 1.63892 1.65658 1.66618 1.69277 1.70193 1.70986 1.71440 1.72979 1.74878 1.76243 1.77349 1.78542 1.79734 1.81536 1.81919 1.82903 1.84213 1.86815 1.87287 1.88172 1.90064 1.93357 1.99082 2.00913 2.02704 2.05640 2.08093 2.09656 2.10617 2.12815 2.15917 2.18476 2.18956 2.21857 2.23089 2.23986 2.25136 2.27634 2.28626 2.29861 2.33077 2.34013 2.34673 2.35907 2.39044 2.39771 2.54669 2.57583 2.62902 2.64475 2.70225 2.72956 2.73714 2.75178 2.76553 2.77054 2.78377 2.79194 2.79347 2.81020 2.82119 2.84396 2.86280 2.87466 2.90742 2.92182 2.94968 2.96373 2.97913 3.02444 3.07355 3.11391 3.13134 3.14977 3.17573 3.19147 3.20667 3.22296 3.23178 3.24046 3.25143 3.25471 3.27257 3.28546 3.29365 3.31535 3.33081 3.34377 3.35578 3.36907 3.37524 3.39596 3.41150 3.41439 3.41535 3.42845 3.43207 3.44731 3.45294 3.46561 3.47301 3.48276 3.49257 3.49527 3.51182 3.52381 3.52418 3.53962 3.55161 3.56815 3.57487 3.57711 3.58497 3.59628 3.61632 3.64114 3.68502 3.72180 3.76720 3.79003 3.80712 3.82203 3.85646 3.86868 3.89180 3.95908 4.00761 4.03217 4.03702 4.04475 4.07030 4.08626 4.09987 4.13688 4.14841 4.15590 4.17587 4.18262 4.18610 4.20033 4.21018 4.21723 4.22350 4.23782 4.24786 4.29033 4.31560 4.32802 4.33766 4.35554 4.37424 4.39978 4.40490 4.44503 4.47492 4.62571 4.63167 4.64032 4.64348 4.65157 4.65424 4.66462 4.67174 4.67399 4.68941 4.70471 4.70950 4.73533 4.75407 4.76899 4.77442 4.79667 4.80519 4.81593 4.82928 4.84561 4.85221 4.86525 4.88047 4.88322 4.89676 4.89811 4.92020 4.95241 4.96634 4.97422 4.98129 5.00411 5.03623 5.04707 5.04875 5.06112 5.09370 5.13249 5.14324 5.14802 5.16159 5.16279 5.17370 5.20087 5.21116 5.21519 5.22146 5.24914 5.25462 5.26504 5.26761 5.27909 5.28808 5.29256 5.30235 5.31039 5.32025 5.32618 5.33232 5.34923 5.36027 5.36983 5.37962 5.39352 5.39605 5.40371 5.41674 5.42733 5.43571 5.44123 5.44957 5.45961 5.46566 5.48085 5.49659 5.50240 5.55221 5.56630 5.56997 5.57980 5.58337 5.59286 5.59530 5.59660 5.61757 5.62582 5.64310 5.64667 5.66541 5.66817 5.67776 5.69706 5.72284 5.72835 5.73129 5.75463 5.76256 5.78135 5.80401 5.81467 5.81751 5.86376 5.87661 5.90560 5.91707 5.93439 5.94309 5.96895 6.09517 6.39181 6.45610 6.48344 6.50884 6.53699 6.60472 6.64070 6.64703 6.64818 6.65557 6.68401 6.71149 6.72241 6.74237 6.75050 6.82030 6.86017 6.90416 6.91580 6.93434 6.94098 6.95166 6.97151 6.98397 6.98680 6.99291 7.00597 7.01540 7.02120 7.02954 7.03645 7.05113 7.08436 7.08643 7.11472 7.14188 7.14983 7.17650 7.18507 7.22659 7.35106 7.36771 7.39239 7.43910 7.44921 7.65754 8.03620 8.05942 14.37256 14.37639 14.38227 14.38443 14.39151 14.39485 14.40145 14.40357 14.40659 14.42056 14.42582 14.42953 14.43298 14.43996 14.44191 14.44886 14.45616 14.45999 14.46510 14.47556 14.47719 14.48225 14.49547 14.50252 14.51225 14.51813 14.60536 14.67408 14.67545 14.67907 14.68828 14.68981 14.69977 14.70531 14.72561 14.78279 14.93366 15.03511 15.04475 15.04714 15.05850 15.06844 15.07242 15.08452 15.08680 15.99504 19.32101 19.33824 19.35843 19.36519 19.37635 19.38864 19.39901 19.42617 19.45374 19.46393 19.48390 19.56115 19.58057 19.61896 19.66539 50.01866 50.02456 50.02979 50.04058 50.05229 50.06972 50.07350 50.10936 50.13084 66.98486 67.06366 67.07919 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 1.305738 -0.457447 -0.477637 -0.450283 -1.312804 0.671002 0.778068 0.421993 0.452214 0.476325 -0.993455 0.491733 -0.805263 0.292376 0.493106 0.497504 -0.747017 0.280211 -0.803393 0.368681 -0.769214 0.303322 -0.739192 0.428788 0.313742 -0.649206 0.336777 0.306309 -0.847038 0.418104 0.415956 -0.00000 -6.3624 0.6753 0.5266 6.4197 -70.6257 -86.0011 -90.3295 21.7540 -13.8035 -1.4055 11.6931 -3.6823 -8.0107 21.7540 -13.8035 -1.4055 -96.8207 -46.3759 -7.8886 -7.5789 9.3936 41.6464 13.6883 23.4124 -26.1614 -41.9567 -1384.2549 -1693.3595 -931.5378 204.1088 -87.1768 130.5029 -13.6904 -123.9299 -28.7411 -546.8007 -399.5339 -429.2258 49.1834 -59.4793 6.7909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-099 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF149 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.090526 RMSD=9.836e-09 Dipole=1.917841,1.4136817,0.8382518 Quadrupole=22.9224887,-10.3691083,-12.5533804,0.8691272,-1.0697076,-5.4860389 PG=C01 [X(B1F3H18O9)] 0 -0.7869104965 -1.7988794504 -0.5835689313 0 -2.0337040869 -1.5803381293 -1.1709471781 0 -0.7778902213 -1.1838627451 0.7117365743 0 -0.5046998865 -3.1577135743 -0.4383220111 0 0.2544826022 -1.1911642722 -1.4496336133 0 1.2194862851 -1.4026454497 -1.1902696389 0 0.1606988661 -0.162537615 -1.6551378466 0 0.6979582387 0.8682644581 2.5039694719 0 -2.5776472791 1.6405765974 -0.5354728526 0 2.4848276039 0.2211698376 1.5562179685 0 0.0639835679 1.2400746923 -1.9847198824 0 -0.8655159175 1.5273789309 -1.8144092998 0 2.6992613623 -1.677546455 -0.8419992305 0 2.7603806073 -2.5071931346 -0.3507209227 0 0.6304297198 1.7411994027 -1.3540569571 0 2.9541806348 -0.9689073851 -0.2032150352 0 -2.5319280996 1.9326956754 -1.4718191962 0 -3.0805875333 1.3040933867 -1.9575886432 0 1.0998944763 -0.0281446094 2.5645434631 0 0.5335086103 -0.5723396131 1.9959104997 0 3.1461692057 0.4052347357 0.8418847405 0 3.9983351782 0.5209215062 1.280818036 0 1.6718593205 2.5094985283 -0.1598478 0 2.3278228991 1.8455251046 0.1492697959 0 2.1795412971 3.2757116654 -0.4546025378 0 -2.3277695396 1.1162945213 1.1520066038 0 -1.9368108434 0.2292773108 1.0743575472 0 -3.1047310599 1.0144812929 1.7163564866 0 -0.0340757081 2.4708425706 2.0814215495 0 -0.8797660257 2.101271125 1.7600190832 0 0.5083751105 2.6033853351 1.2787487542