Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization acidity/ CONF42 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0882,-1.0428,1.1547;-1.9223,-1.8616,1.9251;-1.4335,.3054,1.3628;.2451,-1.2308,1.6312;-1.1885,-1.3149,-.2597;-1.1144,-2.2537,-.4619;1.9545,-1.943,.3995;1.1831,1.8362,1.9491;2.6011,1.4787,-.6804;-.4813,2.5798,-.3628;-.8867,2.2835,-1.2067;3.6121,.6183,.5387;3.3444,-.2789,.2599;-.7174,1.888,.2654;3.0133,.8214,1.282;1.6571,1.1778,2.4674;1.1735,.3593,2.295;2.5934,-1.8679,-.3173;2.0676,-1.4794,-1.0453;2.0137,1.8433,-1.3744;1.2129,2.1534,-.9076;-3.2865,-.1325,-1.6356;-2.5955,-.6159,-1.141;-3.7361,.3871,-.9616;-1.497,1.6312,-2.7391;-2.1894,1.0296,-2.3884;-.7607,1.0415,-2.9363;.9361,-.5484,-2.1563;1.3098,.3296,-1.9138;.182,-.6696,-1.5582; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229280/Gau-4978.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229280/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #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 acidity/ CONF42 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 11 19 19 19 16 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 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 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 (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 1 1 1 1 4 5 5 7 8 9 9 10 10 10 11 12 12 13 15 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 17 6 23 18 16 12 20 11 14 21 25 13 15 18 16 17 19 28 21 29 23 24 26 26 27 29 30 1.3998 1.4072 1.4283 1.4439 1.9574 0.9631 1.8013 0.9632 0.9627 1.8025 0.9796 0.9821 0.9639 1.83 1.7737 0.9769 0.9759 1.8498 1.8361 0.9662 0.9784 1.839 0.9775 1.7543 0.9777 0.9625 1.7666 0.982 0.9637 0.9846 0.9701 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 2 2 2 3 3 4 1 1 1 6 11 11 14 9 9 13 8 8 15 7 7 13 9 9 21 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 17 6 23 23 14 21 21 13 15 15 15 17 17 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 109.4416 107.1964 112.7973 107.8112 107.9593 111.5177 116.6765 112.5786 117.4111 109.6133 104.0222 93.2164 104.6912 95.2555 94.1072 103.9092 98.5576 103.6956 95.1642 95.9732 103.1937 96.2727 105.7233 97.8896 95.2719 104.0556 95.8457 103.4948 99.172 97.9916 103.7054 93.9608 92.436 104.7568 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 12 10 12 12 4 18 10 5 22 20 12 10 12 12 4 18 10 5 22 20 9 11 13 15 17 19 21 23 26 29 9 11 13 15 17 19 21 23 26 29 20 25 18 16 16 28 20 22 25 28 20 25 18 16 16 28 20 22 25 28 1 1 3 5 9 1 4 10 4 1 1 1 3 5 9 1 4 10 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.8544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2 172.525 171.1926 170.5848 171.007 180.9234 172.8318 173.3333 177.4365 185.2447 184.8114 176.0362 184.4988 178.3508 173.3869 166.8033 177.7734 178.8895 183.3281 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 11 11 14 14 14 14 21 21 9 9 13 13 9 9 15 15 13 13 15 15 7 7 13 13 9 9 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 20 20 20 20 22 22 22 22 4 4 4 5 5 5 5 5 5 16 16 22 22 22 22 20 20 20 20 25 25 25 25 16 16 16 16 18 18 18 18 20 20 20 20 28 28 28 28 28 28 28 28 25 25 25 25 17 17 17 6 23 6 23 6 23 8 15 24 26 24 26 9 29 9 29 26 27 26 27 8 17 8 17 7 19 7 19 21 29 21 29 29 30 29 30 19 30 19 30 11 27 11 27 -120.9052 -3.1695 115.1766 -49.0813 79.6122 -170.1308 -41.4373 71.6118 -159.6947 -24.5739 -123.3858 1.4687 105.684 133.5282 -122.2565 -144.3611 -46.2966 -40.1597 57.9048 23.4621 -81.5515 128.6072 23.5937 -13.9394 90.2362 -109.0594 -4.8837 -99.6778 3.9366 -5.3458 98.2686 101.3701 4.8072 -2.8425 -99.4054 97.7486 -7.0094 1.4053 -103.3526 -5.5301 87.3686 -112.0477 -19.149 -59.3763 40.0743 46.0176 145.4683 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 401 A 388 A 604 401 1062.9366630325 30 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= 388 RedAO= T EigKep= 1.74D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 30 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00272 0.00357 0.00409 0.00440 0.00468 0.00540 0.00603 0.00700 0.00761 0.00824 0.01064 0.01129 0.01329 0.01372 0.01735 0.02009 0.02195 0.02402 0.02803 0.03404 0.03525 0.03693 0.04224 0.04723 0.05014 0.05201 0.05288 0.05424 0.05721 0.05933 0.06087 0.06107 0.06220 0.06393 0.06522 0.06691 0.06754 0.07072 0.07177 0.07359 0.07476 0.07675 0.08027 0.08158 0.08522 0.08722 0.09339 0.09883 0.10106 0.10615 0.11421 0.11990 0.12700 0.13900 0.14844 0.16789 0.17502 0.21000 0.21686 0.26228 0.33393 0.38575 0.40107 0.44306 0.45647 0.49249 0.50109 0.50724 0.51171 0.51454 0.51663 0.52586 0.52888 0.53375 0.53753 0.54642 0.54774 0.54859 0.55015 0.55577 0.57052 0.58573 1.93612 -1.58908894e-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 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 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 2.66335 2.68644 2.73932 2.71942 3.53515 1.82377 3.39250 1.83468 1.82618 3.49153 1.85142 1.85492 1.83419 3.48577 3.49376 1.85050 1.84991 3.53718 3.50748 1.83702 1.84330 3.73789 1.85210 3.40943 1.85581 1.82408 3.44674 1.85439 1.83881 1.85845 1.84934 1.91026 1.87172 1.97261 1.86479 1.89432 1.94699 1.96295 1.95146 1.97272 1.95565 1.81616 1.62668 1.87042 1.64236 1.57794 1.81273 1.80468 1.81768 1.67390 1.65489 1.80063 1.73921 1.84707 1.74906 1.60601 1.82674 1.64453 1.89928 1.67227 1.64922 1.80628 1.52858 1.45723 1.84669 3.02585 3.04540 2.97335 2.95579 2.97554 2.83650 3.14809 3.05217 2.96604 3.12663 3.21857 3.25220 3.08012 3.24068 3.23608 2.98181 2.86100 3.06031 3.11504 3.11640 -2.09304 -0.04623 2.02150 -0.81099 1.41522 -2.93342 -0.70721 1.29978 -2.75719 -0.45455 -2.26204 -0.01062 1.90170 2.24586 -2.12501 -2.53044 -0.81198 -0.71396 1.00450 0.49847 -1.31231 2.37302 0.56224 -0.24312 1.59179 -1.86925 -0.03434 -1.62350 0.18558 -0.04783 1.76124 1.71790 0.08634 -0.09499 -1.72655 1.64715 -0.22466 -0.01015 -1.88196 -0.09846 1.34640 -1.95550 -0.51064 -1.09231 0.56301 0.75462 2.40994 0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 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 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00009 0.00007 0.00000 0.00015 -0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00002 0.00057 -0.00043 -0.00001 -0.00004 -0.00007 0.00049 -0.00001 -0.00003 0.00052 -0.00003 -0.00033 -0.00003 -0.00001 0.00029 -0.00002 0.00001 0.00002 -0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00021 0.00002 -0.00004 0.00001 -0.00001 -0.00019 -0.00051 -0.00040 0.00010 0.00003 -0.00017 -0.00000 -0.00002 -0.00008 0.00003 0.00057 -0.00000 0.00041 0.00025 0.00001 -0.00003 -0.00006 -0.00003 0.00018 -0.00002 -0.00049 -0.00020 -0.00002 -0.00001 0.00004 0.00016 -0.00027 0.00028 0.00006 -0.00023 -0.00003 -0.00005 0.00006 -0.00001 0.00004 -0.00010 -0.00008 0.00020 -0.00029 0.00006 0.00016 -0.00019 -0.00024 0.00004 0.00000 0.00005 0.00006 0.00005 0.00006 0.00005 0.00003 0.00003 -0.00029 -0.00013 -0.00015 -0.00022 -0.00018 -0.00024 -0.00045 0.00007 -0.00053 -0.00001 0.00050 0.00050 -0.00007 -0.00007 -0.00043 -0.00048 -0.00005 -0.00010 -0.00025 -0.00018 -0.00022 -0.00015 0.00041 0.00004 0.00038 0.00001 0.00018 0.00004 0.00025 0.00011 -0.00014 -0.00044 -0.00022 -0.00052 -0.00020 -0.00002 -0.00021 -0.00003 0.00004 0.00006 -0.00006 0.00005 0.00019 -0.00002 0.00002 0.00000 0.00002 0.00003 0.00001 0.00005 0.00002 0.00029 -0.00051 0.00003 0.00001 -0.00023 -0.00023 0.00000 0.00004 -0.00063 -0.00001 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-0.00039 -0.00049 -0.00004 -0.00059 -0.00015 2.66340 2.68648 2.73928 2.71938 3.53541 1.82375 3.39266 1.83467 1.82620 3.49161 1.85141 1.85500 1.83420 3.48663 3.49283 1.85052 1.84988 3.53688 3.50774 1.83702 1.84332 3.73777 1.85206 3.40915 1.85580 1.82409 3.44708 1.85438 1.83880 1.85846 1.84934 1.91022 1.87172 1.97263 1.86483 1.89428 1.94701 1.96285 1.95172 1.97260 1.95561 1.81615 1.62644 1.86995 1.64197 1.57793 1.81284 1.80424 1.81773 1.67386 1.65489 1.80072 1.73966 1.84707 1.74942 1.60666 1.82672 1.64443 1.89905 1.67239 1.64965 1.80632 1.52852 1.45721 1.84679 3.02586 3.04557 2.97354 2.95577 2.97541 2.83647 3.14743 3.05188 2.96590 3.12646 3.21863 3.25201 3.08018 3.24038 3.23619 2.98155 2.86070 3.06047 3.11507 3.11652 -2.09250 -0.04571 2.02201 -0.81113 1.41515 -2.93349 -0.70721 1.29967 -2.75723 -0.45517 -2.26216 -0.01047 1.90153 2.24625 -2.12494 -2.53060 -0.81165 -0.71425 1.00470 0.49918 -1.31171 2.37323 0.56235 -0.24346 1.59143 -1.86922 -0.03433 -1.62371 0.18550 -0.04811 1.76110 1.71868 0.08634 -0.09432 -1.72666 1.64739 -0.22456 -0.00992 -1.88187 -0.09862 1.34616 -1.95581 -0.51103 -1.09280 0.56296 0.75403 2.40980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.000976 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.779528e-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 1 1 1 1 4 5 5 7 8 9 9 10 10 10 11 12 12 13 15 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 17 6 23 18 16 12 20 11 14 21 25 13 15 18 16 17 19 28 21 29 23 24 26 26 27 29 30 1.4094 1.4216 1.4496 1.4391 1.8707 0.9651 1.7952 0.9709 0.9664 1.8476 0.9797 0.9816 0.9706 1.8446 1.8488 0.9792 0.9789 1.8718 1.8561 0.9721 0.9754 1.978 0.9801 1.8042 0.9821 0.9653 1.8239 0.9813 0.9731 0.9835 0.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 11 11 14 9 9 13 8 8 15 7 7 13 9 9 21 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 17 6 23 23 14 21 21 13 15 15 15 17 17 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 109.4501 107.2417 113.0221 106.8445 108.5366 111.554 112.469 111.8105 113.0288 112.0505 104.0582 93.2018 107.1671 94.1 90.4096 103.8616 103.4008 104.1456 95.9077 94.8184 103.1686 99.6491 105.8296 100.2136 92.0174 104.6647 94.2244 108.8209 95.814 94.4936 103.492 87.5811 83.4934 105.8076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 12 10 12 12 4 18 10 5 22 20 12 10 12 12 4 18 10 5 22 9 11 13 15 17 19 21 23 26 29 9 11 13 15 17 19 21 23 26 20 25 18 16 16 28 20 22 25 28 20 25 18 16 16 28 20 22 25 1 1 3 5 9 1 4 10 4 1 1 1 3 5 9 1 4 10 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.3686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4883 170.3605 169.3545 170.4856 162.5195 180.3725 174.8762 169.9413 179.1429 184.4106 186.3371 176.4779 185.6774 185.414 170.8449 163.9231 175.3429 178.4788 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 11 11 14 14 14 14 21 21 9 9 13 13 9 9 15 15 13 13 15 15 7 7 13 13 9 9 21 21 23 23 24 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 20 20 20 20 22 22 22 4 4 4 5 5 5 5 5 5 16 16 22 22 22 22 20 20 20 20 25 25 25 25 16 16 16 16 18 18 18 18 20 20 20 20 28 28 28 28 28 28 28 28 25 25 25 17 17 17 6 23 6 23 6 23 8 15 24 26 24 26 9 29 9 29 26 27 26 27 8 17 8 17 7 19 7 19 21 29 21 29 29 30 29 30 19 30 19 30 11 27 11 -119.9226 -2.6486 115.8234 -46.4663 81.0864 -168.0726 -40.52 74.4721 -157.9753 -26.0439 -129.6055 -0.6086 108.9592 128.6783 -121.7539 -144.9833 -46.5228 -40.9067 57.5538 28.56 -75.19 135.9643 32.2143 -13.9297 91.2029 -107.1001 -1.9675 -93.0194 10.6327 -2.7403 100.9118 98.4286 4.9471 -5.4426 -98.9241 94.3747 -12.8723 -0.5815 -107.8285 -5.6413 77.143 -112.042 -29.2577 -62.585 32.2579 43.2368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0332413331 PCM SMD-Coulomb. 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0.978631 1.565007 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.876,-1.7258,-.0171;1.547,-2.9649,.0099;1.0387,-1.1271,-1.2962;-.5386,-1.9996,.1417;1.3519,-.8062,.9823;1.4368,-1.2279,1.8462;-1.5149,-1.2292,1.6137;-1.6736,-.2418,-2.3027;-2.493,1.6811,-.1982;.3337,1.5634,-1.9196;.9381,2.0426,-1.3125;-3.6657,.2804,.0789;-3.1917,-.0525,.8684;.5128,.6266,-1.7396;-3.2615,-.214,-.6631;-2.1665,-.9917,-1.9442;-1.5504,-1.4014,-1.3137;-2.0096,-.6327,2.1987;-1.4318,.151,2.2571;-1.7845,2.3543,-.2667;-1.169,2.0257,-.955;3.6147,.6048,.2229;2.857,.0427,.4958;3.8409,.2967,-.6634;1.9369,2.832,.0282;2.612,2.1218,.0805;1.31,2.6019,.7358;-.0772,1.5066,1.7671;-.6931,1.8063,1.0613;.3982,.7357,1.3963; 0.5117576 0.4260576 0.3320869 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.30D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 1.77405786e+00 -9.95111445e-01 1.83249246e-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 5 9 9 9 8 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 0.001220167 -0.001322183 -0.007395177 -0.006522068 -0.005835358 0.004806305 -0.001336498 0.009903609 0.000637850 0.009925709 -0.000067173 0.002223646 0.000051596 0.001240884 -0.004794095 0.000387508 -0.001427302 0.000932725 -0.003575014 -0.000636649 0.004216658 -0.001889535 0.003529268 -0.001453401 0.001861090 -0.000228909 0.001232644 0.002085099 0.002935143 0.000236126 -0.001074610 0.000062299 -0.001830172 0.002656338 0.001410647 -0.001204141 -0.000045540 -0.002626453 -0.000907173 -0.001746154 -0.004083744 0.003976073 -0.000996541 0.000833788 0.002471306 0.003355422 0.000726975 0.001687438 -0.003659449 -0.005006724 -0.000606624 0.003752747 -0.000779391 -0.000447622 -0.001748440 0.001159994 -0.002786913 0.000957851 0.000739534 -0.002451358 -0.002025941 0.001522939 0.000925242 -0.001784539 0.000380710 -0.003088065 0.003894863 -0.002308931 0.002977656 -0.002417687 0.001565343 0.002006362 -0.000578191 0.002939093 -0.000548157 -0.001801469 -0.001405781 0.000185107 0.003680128 -0.002151012 -0.001237504 0.001075873 -0.000753587 -0.002258318 0.000400464 0.001126642 -0.000685023 -0.004103179 -0.001443670 0.003178603 0.009925709 0.002875117 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59528205992 -1012.59528416764 -0.000002107720 -1012.59528409793 0.000000069708 -1012.59528423314 -0.000000135212 -1012.59528423340 -0.000000000261 -1012.59528423354 -0.000000000141 -1012.59528423360 -0.000000000058 -1012.59528423 7 1.009309607050e+03 -4.568466633255e+03 1.469827746945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT49641.200S Tue Aug 1 19:38:58 2023 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 B F F F O 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 1.001626 -0.427788 -0.495320 -0.494430 -0.853165 0.329448 0.312882 0.306427 0.421793 -0.763227 0.421220 -0.808984 0.395262 0.323090 0.393168 -0.633022 0.332102 -0.686224 0.371619 -0.852400 0.403899 -0.722763 0.404524 0.310331 -0.737837 0.426175 0.300294 -0.798745 0.428720 0.391323 -1.00000 -24.64825 -24.64635 -24.63841 -19.12836 -19.12255 -19.12196 -19.12098 -19.11635 -19.11528 -19.11334 -19.11120 -19.11040 -6.85514 -1.19856 -1.15667 -1.15228 -1.02125 -1.01902 -1.01355 -1.01113 -1.00602 -1.00067 -0.99881 -0.99447 -0.98513 -0.57757 -0.54117 -0.53582 -0.53200 -0.52946 -0.52551 -0.52022 -0.51919 -0.51874 -0.51534 -0.49882 -0.49330 -0.43726 -0.42903 -0.41826 -0.41529 -0.41088 -0.41085 -0.40188 -0.39636 -0.39344 -0.39256 -0.39060 -0.38301 -0.38129 -0.37072 -0.35695 -0.32476 -0.32467 -0.32142 -0.32001 -0.31909 -0.31557 -0.31363 -0.31098 -0.30916 -0.00568 0.02227 0.02668 0.03035 0.06832 0.07168 0.07233 0.08618 0.09306 0.11258 0.11694 0.12176 0.12458 0.13227 0.13514 0.13989 0.14771 0.15775 0.16429 0.17047 0.17336 0.17848 0.18642 0.18795 0.19316 0.19481 0.20169 0.21107 0.21289 0.22213 0.22403 0.22776 0.23154 0.23713 0.24090 0.24435 0.24798 0.25282 0.25624 0.26305 0.27049 0.27289 0.27364 0.27920 0.28270 0.28551 0.28952 0.29376 0.29564 0.29933 0.31008 0.31448 0.32348 0.33170 0.34115 0.34937 0.36037 0.36916 0.38501 0.40242 0.40992 0.41465 0.42987 0.43384 0.44497 0.46458 0.47942 0.48589 0.50193 0.51082 0.52192 0.53316 0.53478 0.53960 0.55910 0.56245 0.56982 0.57542 0.57895 0.58346 0.59251 0.61006 0.61516 0.62308 0.64378 0.64972 0.66582 0.67127 0.68181 0.68786 0.69278 0.70730 0.73307 0.79777 0.93408 0.94699 0.97141 0.97371 0.98386 0.98669 0.99229 1.00198 1.01217 1.01759 1.02105 1.02921 1.03382 1.03916 1.04824 1.06022 1.06502 1.07427 1.09376 1.09835 1.10392 1.11611 1.11900 1.12903 1.13483 1.14958 1.16018 1.18385 1.20915 1.23873 1.24850 1.26963 1.27575 1.27999 1.29538 1.30311 1.32258 1.32443 1.33713 1.34546 1.35715 1.36438 1.37977 1.38051 1.38242 1.39107 1.39470 1.40204 1.42608 1.43747 1.43937 1.44746 1.44948 1.45568 1.46313 1.47350 1.48227 1.49210 1.49643 1.50307 1.52166 1.52719 1.53635 1.56296 1.56868 1.57550 1.58657 1.62268 1.64153 1.65510 1.65550 1.67722 1.69157 1.70662 1.71425 1.72613 1.74027 1.75680 1.76579 1.77335 1.77780 1.80958 1.84074 1.85403 1.97226 2.03079 2.05583 2.06622 2.09221 2.14512 2.17061 2.19261 2.21911 2.22970 2.24201 2.28398 2.28764 2.30609 2.33995 2.35737 2.37106 2.38609 2.39552 2.40492 2.43071 2.46848 2.48250 2.60215 2.63288 2.67225 2.67860 2.70576 2.71077 2.72339 2.72985 2.74420 2.74699 2.75891 2.76886 2.78003 2.78795 2.81415 2.82935 2.87097 3.07716 3.09115 3.09467 3.09749 3.10428 3.12150 3.12668 3.12937 3.14227 3.14680 3.14934 3.15640 3.16221 3.17267 3.17630 3.17841 3.20379 3.21103 3.23956 3.32850 3.32902 3.33356 3.34456 3.35328 3.36710 3.37656 3.39911 3.52216 3.67378 3.70428 3.71174 3.72309 3.74290 3.76803 3.78474 3.79484 3.80388 3.82088 3.82936 3.84993 3.85037 3.86867 3.89045 3.89429 3.90885 3.91545 3.93196 3.93678 3.94658 3.94810 3.96283 3.96580 3.98402 3.98956 4.09702 4.21547 4.23353 4.35872 4.64729 4.66016 5.02385 5.02933 5.03988 5.04849 5.05315 5.06099 5.08384 5.13083 5.14952 5.30336 5.34690 5.38211 5.39536 5.39981 5.44114 5.46592 5.48371 5.51213 5.58420 5.64227 5.67830 5.68689 5.71180 5.73811 5.74415 5.76291 5.80293 6.33270 6.35069 6.37110 6.42983 6.43654 6.46539 6.54447 6.62669 6.65540 14.56132 49.89913 49.90126 49.90799 49.92559 49.93302 49.94670 49.95585 49.96694 49.98119 66.84182 66.85561 66.85970 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 B F F F O 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 0.971317 -0.411121 -0.479789 -0.488059 -0.849230 0.342292 0.335051 0.313980 0.402095 -0.752453 0.399135 -0.786143 0.393765 0.325403 0.382603 -0.657746 0.339709 -0.694562 0.345775 -0.824764 0.387369 -0.728917 0.404773 0.313244 -0.749154 0.407356 0.322187 -0.837313 0.440234 0.432965 -1.00000 1.76092162e+00 -1.29403438e+00 1.25120810e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4758 -3.2891 0.3180 5.5635 -127.6503 -128.6477 -98.9272 -1.2613 1.0105 -4.0236 -9.2419 -10.2393 19.4812 -1.2613 1.0105 -4.0236 94.7380 -53.5467 -3.2049 -21.4984 -29.7319 -28.3275 31.1630 -14.1005 14.0594 -6.0878 -2708.8329 -1908.1933 -946.3096 -39.0489 -108.5428 11.3233 6.4326 52.5855 -7.9632 -752.4835 -522.3148 -433.2826 -23.5122 -6.3686 -58.4240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5952842 1.229E-9 1.649E-5 -6.0225507,9.3692908,-3.3467401,-2.9436958,-2.2359879,9.3044216 C01 [X(B1F3H17O9)] -1.8465237 -1.0587589 0.5102989 0.000033526 0.000000438 0.000046360 -0.000004416 -0.000007282 0.000015392 -0.000007258 0.000027910 -0.000005018 -0.000002567 0.000000237 -0.000021796 0.000008408 -0.000043014 -0.000016425 0.000000415 0.000016313 -0.000020037 0.000000297 -0.000003586 0.000003716 0.000013542 0.000013625 -0.000013904 -0.000003915 0.000009583 -0.000001616 -0.000006905 0.000015212 0.000016072 -0.000010639 -0.000003884 -0.000033827 0.000028332 -0.000003724 0.000009225 -0.000006720 -0.000018470 -0.000027333 -0.000006078 -0.000016447 0.000016998 -0.000023512 0.000021788 -0.000012178 0.000012481 -0.000007292 0.000006471 0.000013314 -0.000009216 0.000010970 0.000001246 0.000013199 0.000003620 0.000003064 0.000001585 -0.000019159 -0.000037524 -0.000019903 -0.000001064 0.000027027 0.000026906 -0.000000722 -0.000020327 -0.000006530 -0.000015882 0.000008790 -0.000007270 0.000023213 -0.000006494 0.000007262 0.000028009 0.000004871 -0.000000952 0.000032736 -0.000005009 0.000000490 -0.000003359 -0.000012436 -0.000004091 -0.000000772 0.000001245 0.000018447 0.000016689 0.000002377 -0.000003316 -0.000036905 -0.000005137 -0.000018015 0.000000529 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0135,-1.0473,1.0946;-1.8254,-1.8825,1.888;-1.3824,.3095,1.3045;.3475,-1.1913,1.5724;-1.1135,-1.3363,-.3116;-1.0544,-2.2832,-.4881;1.7344,-1.7943,.3781;1.1202,1.9198,1.8498;2.6619,1.4916,-.6476;-.4741,2.493,-.2867;-.8495,2.2371,-1.1568;3.6609,.5518,.5904;3.3405,-.3232,.2892;-.7349,1.769,.3048;3.0318,.8011,1.2978;1.5736,1.2361,2.3606;1.0689,.4264,2.1742;2.4286,-1.8485,-.2985;1.9944,-1.4838,-1.0922;2.0572,1.877,-1.3152;1.26,2.1615,-.8212;-3.2722,-.1207,-1.5567;-2.5575,-.5963,-1.0797;-3.7374,.3734,-.8702;-1.3923,1.5453,-2.7831;-2.129,1.0073,-2.4213;-.6572,.9109,-2.8452;.7649,-.4211,-2.2198;1.2367,.3821,-1.9044;.1145,-.6395,-1.5219; Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization acidity/ CONF42 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0135,-1.0473,1.0946;-1.8254,-1.8825,1.888;-1.3824,.3095,1.3045;.3475,-1.1913,1.5724;-1.1135,-1.3363,-.3116;-1.0544,-2.2832,-.4881;1.7344,-1.7943,.3781;1.1202,1.9198,1.8498;2.6619,1.4916,-.6476;-.4741,2.493,-.2867;-.8495,2.2371,-1.1568;3.6609,.5518,.5904;3.3405,-.3232,.2892;-.7349,1.769,.3048;3.0318,.8011,1.2978;1.5736,1.2361,2.3606;1.0689,.4264,2.1742;2.4286,-1.8485,-.2985;1.9944,-1.4838,-1.0922;2.0572,1.877,-1.3152;1.26,2.1615,-.8212;-3.2722,-.1207,-1.5567;-2.5575,-.5963,-1.0797;-3.7374,.3734,-.8702;-1.3923,1.5453,-2.7831;-2.129,1.0073,-2.4213;-.6572,.9109,-2.8452;.7649,-.4211,-2.2198;1.2367,.3821,-1.9044;.1145,-.6395,-1.5219; Optimization acidity/ CONF42 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 11 19 19 19 16 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 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 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 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/acidity/water/CONF42/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 1 1 1 1 4 5 5 7 8 9 9 10 10 10 11 12 12 13 15 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 17 6 23 18 16 12 20 11 14 21 25 13 15 18 16 17 19 28 21 29 23 24 26 26 27 29 30 1.4094 1.4216 1.4496 1.4391 1.8707 0.9651 1.7952 0.9709 0.9664 1.8476 0.9797 0.9816 0.9706 1.8446 1.8488 0.9792 0.9789 1.8718 1.8561 0.9721 0.9754 1.978 0.9801 1.8042 0.9821 0.9653 1.8239 0.9813 0.9731 0.9835 0.9786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 11 11 14 9 9 13 8 8 15 7 7 13 9 9 21 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 17 6 23 23 14 21 21 13 15 15 15 17 17 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 109.4501 107.2417 113.0221 106.8445 108.5366 111.554 112.469 111.8105 113.0288 112.0505 104.0582 93.2018 107.1671 94.1 90.4096 103.8616 103.4008 104.1456 95.9077 94.8184 103.1686 99.6491 105.8296 100.2136 92.0174 104.6647 94.2244 108.8209 95.814 94.4936 103.492 87.5811 83.4934 105.8076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 12 10 12 12 4 18 10 5 22 20 12 10 12 12 4 18 10 5 22 20 9 11 13 15 17 19 21 23 26 29 9 11 13 15 17 19 21 23 26 29 20 25 18 16 16 28 20 22 25 28 20 25 18 16 16 28 20 22 25 28 1 1 3 5 9 1 4 10 4 1 1 1 3 5 9 1 4 10 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.3686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4883 170.3605 169.3545 170.4856 162.5195 180.3725 174.8762 169.9413 179.1429 184.4106 186.3371 176.4779 185.6774 185.414 170.8449 163.9231 175.3429 178.4788 178.5564 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 11 11 14 14 14 14 21 21 9 9 13 13 9 9 15 15 13 13 15 15 7 7 13 13 9 9 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 20 20 20 20 22 22 22 22 4 4 4 5 5 5 5 5 5 16 16 22 22 22 22 20 20 20 20 25 25 25 25 16 16 16 16 18 18 18 18 20 20 20 20 28 28 28 28 28 28 28 28 25 25 25 25 17 17 17 6 23 6 23 6 23 8 15 24 26 24 26 9 29 9 29 26 27 26 27 8 17 8 17 7 19 7 19 21 29 21 29 29 30 29 30 19 30 19 30 11 27 11 27 -119.9226 -2.6486 115.8234 -46.4663 81.0864 -168.0726 -40.52 74.4721 -157.9753 -26.0439 -129.6055 -0.6086 108.9592 128.6783 -121.7539 -144.9833 -46.5228 -40.9067 57.5538 28.56 -75.19 135.9643 32.2143 -13.9297 91.2029 -107.1001 -1.9675 -93.0194 10.6327 -2.7403 100.9118 98.4286 4.9471 -5.4426 -98.9241 94.3747 -12.8723 -0.5815 -107.8285 -5.6413 77.143 -112.042 -29.2577 -62.585 32.2579 43.2368 138.0796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00168 0.00202 0.00224 0.00251 0.00264 0.00332 0.00349 0.00365 0.00434 0.00476 0.00495 0.00543 0.00626 0.00719 0.00731 0.00771 0.00825 0.00868 0.00944 0.01005 0.01064 0.01168 0.01180 0.01223 0.01280 0.01345 0.01383 0.01399 0.01473 0.01500 0.01633 0.01708 0.01812 0.01827 0.01914 0.02000 0.02006 0.02153 0.02305 0.02673 0.03070 0.03176 0.03801 0.04656 0.05138 0.05531 0.05757 0.06104 0.06563 0.06732 0.06998 0.07288 0.07879 0.08095 0.09481 0.10441 0.11188 0.13179 0.16693 0.17073 0.20960 0.24355 0.25092 0.30527 0.32183 0.38676 0.44371 0.44921 0.45016 0.45788 0.46625 0.47012 0.47248 0.47371 0.47726 0.48370 0.49610 0.49768 0.50095 0.50674 0.52478 0.52514 0.52620 1.25112 Angle between quadratic step and forces= 60.11 degrees. 1 2 3 0.00098328 0.00000116 0.00000000 0.00000061 0.00000026 0.00000026 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 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 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 2.66335 2.68644 2.73932 2.71942 3.53515 1.82377 3.39250 1.83468 1.82618 3.49153 1.85142 1.85492 1.83419 3.48577 3.49376 1.85050 1.84991 3.53718 3.50748 1.83702 1.84330 3.73789 1.85210 3.40943 1.85581 1.82408 3.44674 1.85439 1.83881 1.85845 1.84934 1.91026 1.87172 1.97261 1.86479 1.89432 1.94699 1.96295 1.95146 1.97272 1.95565 1.81616 1.62668 1.87042 1.64236 1.57794 1.81273 1.80468 1.81768 1.67390 1.65489 1.80063 1.73921 1.84707 1.74906 1.60601 1.82674 1.64453 1.89928 1.67227 1.64922 1.80628 1.52858 1.45723 1.84669 3.02585 3.04540 2.97335 2.95579 2.97554 2.83650 3.14809 3.05217 2.96604 3.12663 3.21857 3.25220 3.08012 3.24068 3.23608 2.98181 2.86100 3.06031 3.11504 3.11640 -2.09304 -0.04623 2.02150 -0.81099 1.41522 -2.93342 -0.70721 1.29978 -2.75719 -0.45455 -2.26204 -0.01062 1.90170 2.24586 -2.12501 -2.53044 -0.81198 -0.71396 1.00450 0.49847 -1.31231 2.37302 0.56224 -0.24312 1.59179 -1.86925 -0.03434 -1.62350 0.18558 -0.04783 1.76124 1.71790 0.08634 -0.09499 -1.72655 1.64715 -0.22466 -0.01015 -1.88196 -0.09846 1.34640 -1.95550 -0.51064 -1.09231 0.56301 0.75462 2.40994 0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 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 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -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 0.00004 0.00012 -0.00018 0.00016 0.00087 -0.00004 0.00048 0.00001 0.00004 0.00137 -0.00005 0.00016 0.00004 0.00142 -0.00202 0.00008 0.00005 -0.00107 -0.00079 -0.00000 0.00001 0.00019 -0.00008 -0.00085 0.00004 0.00004 0.00088 -0.00004 0.00002 0.00003 0.00002 -0.00008 0.00009 0.00004 0.00008 -0.00011 -0.00002 0.00047 0.00040 -0.00066 0.00017 -0.00011 -0.00078 -0.00084 -0.00074 -0.00119 0.00010 -0.00147 0.00005 -0.00020 0.00012 0.00005 0.00038 0.00010 0.00088 0.00215 -0.00008 -0.00071 -0.00059 0.00125 0.00139 0.00006 -0.00002 -0.00013 0.00014 -0.00025 -0.00040 0.00043 0.00101 -0.00153 -0.00074 -0.00089 -0.00011 -0.00046 -0.00043 0.00067 -0.00112 0.00057 -0.00046 -0.00053 -0.00006 -0.00129 -0.00014 0.00027 0.00027 0.00184 0.00184 0.00174 -0.00007 -0.00004 0.00009 0.00012 0.00007 0.00010 -0.00238 -0.00060 0.00034 -0.00054 0.00051 -0.00037 -0.00041 0.00098 -0.00094 0.00045 0.00106 0.00076 0.00015 -0.00015 0.00052 0.00043 0.00141 0.00132 0.00066 0.00077 -0.00060 -0.00048 0.00198 -0.00043 0.00191 -0.00050 0.00014 -0.00006 0.00004 -0.00016 -0.00017 -0.00037 -0.00075 -0.00095 -0.00119 0.00037 -0.00166 -0.00010 0.00004 0.00012 -0.00018 0.00016 0.00087 -0.00004 0.00048 0.00001 0.00004 0.00137 -0.00005 0.00016 0.00004 0.00142 -0.00202 0.00008 0.00005 -0.00107 -0.00079 -0.00001 0.00001 0.00019 -0.00008 -0.00085 0.00004 0.00004 0.00088 -0.00004 0.00002 0.00003 0.00002 -0.00008 0.00009 0.00004 0.00008 -0.00011 -0.00002 0.00047 0.00040 -0.00066 0.00017 -0.00011 -0.00078 -0.00084 -0.00074 -0.00119 0.00010 -0.00147 0.00005 -0.00020 0.00012 0.00005 0.00038 0.00009 0.00088 0.00215 -0.00008 -0.00071 -0.00059 0.00125 0.00139 0.00006 -0.00002 -0.00013 0.00014 -0.00025 -0.00040 0.00043 0.00101 -0.00153 -0.00074 -0.00089 -0.00011 -0.00046 -0.00043 0.00067 -0.00112 0.00057 -0.00046 -0.00053 -0.00006 -0.00129 -0.00014 0.00027 0.00027 0.00184 0.00184 0.00174 -0.00007 -0.00004 0.00009 0.00012 0.00007 0.00010 -0.00238 -0.00060 0.00034 -0.00054 0.00051 -0.00037 -0.00041 0.00098 -0.00094 0.00045 0.00106 0.00076 0.00015 -0.00015 0.00052 0.00043 0.00141 0.00132 0.00066 0.00077 -0.00060 -0.00048 0.00198 -0.00043 0.00191 -0.00050 0.00014 -0.00006 0.00004 -0.00016 -0.00017 -0.00037 -0.00075 -0.00095 -0.00119 0.00037 -0.00166 -0.00010 2.66340 2.68656 2.73914 2.71958 3.53602 1.82374 3.39298 1.83469 1.82622 3.49290 1.85136 1.85508 1.83423 3.48719 3.49175 1.85058 1.84997 3.53611 3.50669 1.83701 1.84331 3.73808 1.85201 3.40858 1.85585 1.82413 3.44762 1.85435 1.83882 1.85848 1.84937 1.91018 1.87182 1.97265 1.86487 1.89421 1.94696 1.96342 1.95187 1.97206 1.95582 1.81604 1.62590 1.86958 1.64162 1.57676 1.81283 1.80321 1.81774 1.67370 1.65501 1.80068 1.73958 1.84717 1.74994 1.60816 1.82666 1.64382 1.89869 1.67352 1.65062 1.80634 1.52856 1.45710 1.84683 3.02560 3.04500 2.97378 2.95680 2.97400 2.83576 3.14721 3.05206 2.96558 3.12620 3.21924 3.25107 3.08069 3.24022 3.23555 2.98175 2.85971 3.06017 3.11531 3.11666 -2.09120 -0.04439 2.02324 -0.81105 1.41518 -2.93333 -0.70709 1.29986 -2.75709 -0.45693 -2.26265 -0.01028 1.90116 2.24637 -2.12538 -2.53084 -0.81099 -0.71489 1.00495 0.49952 -1.31156 2.37317 0.56210 -0.24260 1.59222 -1.86784 -0.03302 -1.62284 0.18635 -0.04843 1.76076 1.71988 0.08591 -0.09308 -1.72705 1.64729 -0.22473 -0.01011 -1.88212 -0.09862 1.34603 -1.95625 -0.51159 -1.09351 0.56338 0.75296 2.40985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.003205 0.000983 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.610075e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1076.7591511581 30 30 30 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) -0.0347612570 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.409386 0.000000 1.421601 2.311201 0.000000 1.449585 2.301910 2.305763 0.000000 1.439057 2.375635 2.322192 2.388495 0.000000 2.008558 2.530073 3.169123 2.720928 0.965099 0.000000 2.936433 3.867844 3.872852 1.927128 2.965811 2.960878 0.000000 3.731859 4.809971 3.025492 3.217619 4.501476 5.278325 4.042083 0.000000 4.794720 6.160322 4.643719 4.181227 4.728934 5.299544 3.565016 2.966040 0.000000 3.838278 5.069566 2.850355 4.207745 3.882360 4.815580 4.868341 2.726716 3.311714 0.000000 3.985302 5.214825 3.171344 4.542586 3.681433 4.574117 5.028428 3.608350 3.625607 0.981583 0.000000 4.965953 6.140731 5.099309 3.870542 5.212717 5.606593 3.043092 3.148439 1.847640 4.651378 5.122144 0.000000 4.486628 5.627948 4.871999 3.370187 4.607033 4.874487 2.179792 3.520821 2.152071 4.776326 5.118774 0.979242 0.000000 2.938136 4.126635 1.883792 3.397301 3.188385 4.141411 4.335953 2.418987 3.538713 0.970614 1.538977 4.570143 4.581084 0.000000 4.452184 5.580531 4.441451 3.354180 4.933701 5.422107 3.043903 2.282610 2.097127 4.202832 4.811554 0.978933 1.541605 4.013824 0.000000 3.675519 4.637031 3.272873 2.831372 4.580149 5.235168 3.624873 0.966375 3.209162 3.575000 4.386923 2.821081 3.137466 3.136790 1.856077 0.000000 2.770139 3.713487 2.603615 1.870720 3.748197 4.351852 2.932735 1.529066 3.410969 3.564728 4.249011 3.040146 3.045519 2.924183 2.182072 0.972109 0.000000 3.798798 4.783178 4.663740 2.874638 3.578952 3.515122 0.970870 4.530782 3.366392 5.222525 5.308031 2.840793 1.871794 4.843403 3.151614 4.161345 3.624745 0.000000 3.744269 4.861179 4.512444 3.146066 3.207740 3.209163 1.524977 4.583016 3.081546 4.749402 4.683673 3.122764 2.251032 4.470018 3.465360 4.415433 3.895450 0.975433 0.000000 4.877219 6.282417 4.598951 4.547035 4.624402 5.260527 4.055833 3.301083 0.979727 2.800832 2.933209 2.821190 3.010243 3.229862 2.989098 3.762409 3.905966 3.879559 3.368731 0.000000 4.374330 5.763074 3.863969 4.219340 4.257585 5.022208 4.160740 2.685545 1.563421 1.844589 2.137351 3.216813 3.425628 2.324112 3.078898 3.328369 3.466845 4.209409 3.728364 0.980087 0.000000 3.604101 4.130782 3.455839 4.903004 2.772702 3.276734 5.622327 5.921275 6.216032 4.034090 3.404200 7.288979 6.868433 3.670662 6.981221 6.377102 5.750118 6.088297 5.459866 5.696597 5.127357 0.000000 2.704625 3.316296 2.808172 3.978301 1.795234 2.335633 4.688439 5.332829 5.638120 3.809670 3.309314 6.540320 6.060937 3.291406 6.232616 5.679736 4.978440 5.200002 4.637624 5.241022 4.716528 0.982053 0.000000 3.646689 4.043858 3.206173 5.010067 3.181162 3.794998 6.016473 5.778117 6.500038 3.934785 3.448965 7.543149 7.205918 3.513278 7.120708 6.276053 5.689607 6.578986 6.029174 6.002977 5.307841 0.965264 1.541469 0.000000 4.679837 5.810011 4.270273 5.430084 3.806446 4.476412 5.560792 5.283655 4.582563 2.823718 1.848821 6.156462 5.943853 3.164981 6.064615 5.945520 5.646573 5.682471 4.848093 3.763507 3.356123 2.795202 2.974125 3.245193 0.000000 4.222217 5.197456 3.863408 5.188116 3.312764 3.964785 5.532795 5.443614 5.131596 3.082670 2.179139 6.542199 6.247573 3.155203 6.364555 6.052102 5.628730 5.782199 4.997420 4.416347 3.921458 1.823938 2.134260 2.322595 0.981299 0.000000 4.414002 5.618851 4.255322 4.994389 3.417167 3.989472 4.840195 5.120628 4.022800 3.013798 2.155660 5.529714 5.227676 3.265757 5.548388 5.672952 5.329971 4.860243 3.979714 3.262230 3.055544 3.092365 3.000014 3.698257 0.973054 1.534711 0.000000 3.813089 5.071418 4.191047 3.892063 2.829621 3.126616 3.094297 4.708295 3.119098 3.709971 3.286678 4.150946 3.596993 3.663247 4.359564 4.937600 4.485288 2.914940 1.978005 2.787391 2.978423 4.102135 3.516931 4.766804 2.972773 3.233472 2.046321 0.000000 4.012523 5.374698 4.142672 3.918501 3.318571 3.789289 3.192886 4.058654 2.200417 3.162212 2.889992 3.482775 3.120185 3.269750 3.694868 4.362682 4.082317 2.995917 2.171515 1.804193 2.083309 4.550075 4.004163 5.080393 3.006075 3.462024 2.179720 0.983452 0.000000 2.878305 4.115327 3.336112 3.151767 1.859615 2.266452 2.750981 4.350893 3.434403 3.418285 3.055708 4.296248 3.713113 3.139916 4.305402 4.551967 3.963370 2.883354 2.105116 3.185816 3.106220 3.426323 2.708700 4.035737 2.938382 2.924714 2.179483 0.978631 1.565007 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.876,-1.7258,-.0171;1.547,-2.9649,.0099;1.0387,-1.1271,-1.2962;-.5386,-1.9996,.1417;1.3519,-.8062,.9823;1.4368,-1.2279,1.8462;-1.5149,-1.2292,1.6137;-1.6736,-.2418,-2.3027;-2.493,1.6811,-.1982;.3337,1.5634,-1.9196;.9381,2.0426,-1.3125;-3.6657,.2804,.0789;-3.1917,-.0525,.8684;.5128,.6266,-1.7396;-3.2615,-.214,-.6631;-2.1665,-.9917,-1.9442;-1.5504,-1.4014,-1.3137;-2.0096,-.6327,2.1987;-1.4318,.151,2.2571;-1.7845,2.3543,-.2667;-1.169,2.0257,-.955;3.6147,.6048,.2229;2.857,.0427,.4958;3.8409,.2967,-.6634;1.9369,2.832,.0282;2.612,2.1218,.0805;1.31,2.6019,.7358;-.0772,1.5066,1.7671;-.6931,1.8063,1.0613;.3982,.7357,1.3963; 0.5117576 0.4260576 0.3320869 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= 388 RedAO= T EigKep= 1.30D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59528423356 -1012.59528423 1 1.009309604621e+03 -4.568466637413e+03 1.469827753532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.66D+01 1.22D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.34D+00 1.52D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.07D-02 1.73D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.41D-04 8.77D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.83D-07 3.79D-05. 63 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.86D-10 1.51D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.30D-13 4.13D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.94D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 522 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.727 -0.057 118.251 -1.242 -1.382 117.086 112.735 -0.206 111.292 -1.870 -1.189 110.456 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20377S Tue Aug 1 20:21:29 2023 -24.64825 -24.64635 -24.63841 -19.12836 -19.12255 -19.12196 -19.12098 -19.11635 -19.11528 -19.11334 -19.11120 -19.11040 -6.85514 -1.19856 -1.15667 -1.15228 -1.02125 -1.01902 -1.01355 -1.01113 -1.00602 -1.00067 -0.99881 -0.99447 -0.98513 -0.57757 -0.54117 -0.53582 -0.53200 -0.52946 -0.52551 -0.52022 -0.51919 -0.51874 -0.51534 -0.49882 -0.49330 -0.43726 -0.42903 -0.41826 -0.41529 -0.41088 -0.41085 -0.40188 -0.39636 -0.39344 -0.39256 -0.39060 -0.38301 -0.38129 -0.37072 -0.35695 -0.32476 -0.32467 -0.32142 -0.32001 -0.31909 -0.31557 -0.31363 -0.31098 -0.30916 -0.00568 0.02227 0.02668 0.03035 0.06832 0.07168 0.07233 0.08618 0.09306 0.11258 0.11694 0.12176 0.12458 0.13227 0.13514 0.13989 0.14771 0.15775 0.16429 0.17047 0.17336 0.17848 0.18642 0.18795 0.19316 0.19481 0.20169 0.21107 0.21289 0.22213 0.22403 0.22776 0.23154 0.23713 0.24090 0.24435 0.24798 0.25282 0.25624 0.26305 0.27049 0.27289 0.27364 0.27920 0.28270 0.28551 0.28952 0.29376 0.29564 0.29933 0.31008 0.31448 0.32348 0.33170 0.34115 0.34937 0.36037 0.36916 0.38501 0.40242 0.40992 0.41465 0.42987 0.43384 0.44497 0.46458 0.47942 0.48589 0.50193 0.51082 0.52192 0.53316 0.53478 0.53960 0.55910 0.56245 0.56982 0.57542 0.57895 0.58346 0.59251 0.61006 0.61516 0.62308 0.64378 0.64972 0.66582 0.67127 0.68181 0.68786 0.69278 0.70730 0.73307 0.79777 0.93408 0.94699 0.97141 0.97371 0.98386 0.98669 0.99229 1.00198 1.01217 1.01759 1.02105 1.02921 1.03382 1.03916 1.04824 1.06022 1.06502 1.07427 1.09376 1.09835 1.10392 1.11611 1.11900 1.12903 1.13483 1.14958 1.16018 1.18385 1.20915 1.23873 1.24850 1.26963 1.27575 1.27999 1.29538 1.30311 1.32258 1.32443 1.33713 1.34546 1.35715 1.36438 1.37977 1.38051 1.38242 1.39107 1.39470 1.40204 1.42608 1.43747 1.43937 1.44746 1.44948 1.45568 1.46313 1.47350 1.48227 1.49210 1.49643 1.50307 1.52166 1.52719 1.53635 1.56296 1.56868 1.57550 1.58657 1.62268 1.64154 1.65510 1.65550 1.67722 1.69157 1.70662 1.71425 1.72613 1.74027 1.75680 1.76579 1.77335 1.77780 1.80958 1.84074 1.85403 1.97226 2.03079 2.05583 2.06622 2.09221 2.14512 2.17061 2.19261 2.21911 2.22970 2.24201 2.28398 2.28764 2.30609 2.33995 2.35737 2.37106 2.38609 2.39552 2.40492 2.43071 2.46848 2.48250 2.60215 2.63288 2.67225 2.67860 2.70576 2.71077 2.72339 2.72985 2.74420 2.74699 2.75891 2.76886 2.78003 2.78795 2.81415 2.82935 2.87097 3.07716 3.09115 3.09467 3.09749 3.10428 3.12150 3.12668 3.12937 3.14227 3.14680 3.14934 3.15640 3.16221 3.17267 3.17630 3.17841 3.20379 3.21103 3.23956 3.32850 3.32902 3.33356 3.34456 3.35328 3.36710 3.37656 3.39911 3.52216 3.67378 3.70428 3.71174 3.72309 3.74290 3.76803 3.78474 3.79484 3.80388 3.82088 3.82936 3.84993 3.85037 3.86867 3.89045 3.89429 3.90885 3.91545 3.93196 3.93678 3.94658 3.94810 3.96283 3.96580 3.98402 3.98956 4.09702 4.21547 4.23353 4.35872 4.64729 4.66016 5.02385 5.02933 5.03988 5.04849 5.05315 5.06099 5.08384 5.13083 5.14952 5.30336 5.34690 5.38211 5.39536 5.39981 5.44114 5.46592 5.48371 5.51213 5.58420 5.64227 5.67830 5.68689 5.71180 5.73811 5.74415 5.76291 5.80293 6.33270 6.35069 6.37110 6.42983 6.43654 6.46539 6.54447 6.62669 6.65540 14.56132 49.89913 49.90126 49.90799 49.92559 49.93302 49.94670 49.95585 49.96694 49.98119 66.84182 66.85561 66.85970 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 B F F F O 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 0.971317 -0.411121 -0.479789 -0.488059 -0.849230 0.342292 0.335051 0.313980 0.402095 -0.752453 0.399135 -0.786143 0.393765 0.325403 0.382603 -0.657746 0.339709 -0.694561 0.345775 -0.824764 0.387369 -0.728917 0.404773 0.313244 -0.749154 0.407356 0.322187 -0.837313 0.440234 0.432965 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 0.971317 -0.411121 -0.479789 -0.488059 -0.506938 -0.027915 -0.009775 -0.004058 -0.013736 -0.035301 -0.010900 -0.019611 0.035886 -1.00000 1.76092144e+00 -1.29403424e+00 1.25120914e-01 1.21726942e+02 -5.70539366e-02 1.18250710e+02 -1.24161141e+00 -1.38204854e+00 1.17086498e+02 -9.5514 -0.0007 -0.0004 0.0007 7.8212 14.6499 44.2283 48.8059 54.6039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.9542 48.5435 54.5827 56.8369 59.7487 65.3399 72.6534 74.2157 87.3204 95.5617 113.8794 125.2144 141.0221 154.2629 160.7491 174.4584 186.6510 188.1476 191.1548 195.9440 206.7564 215.7136 219.8780 222.1797 276.7088 300.3649 305.5711 346.7269 361.2830 381.8535 411.0007 422.5711 429.2129 435.8170 482.9487 487.4179 496.6384 503.5109 508.4354 522.5156 527.7811 546.6058 572.3539 589.2804 633.0206 646.3643 668.3907 708.6780 738.1545 740.4328 744.9006 763.9811 796.1455 830.4895 880.4544 911.6035 930.6781 1045.1912 1132.4804 1625.2948 1628.1601 1633.8426 1645.9017 1654.1347 1656.7798 1660.4968 1662.8580 3393.3848 3430.7368 3458.2699 3471.8124 3491.4078 3508.2571 3527.1756 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0135,-1.0473,1.0946;-1.8254,-1.8825,1.888;-1.3824,.3095,1.3045;.3475,-1.1913,1.5724;-1.1135,-1.3363,-.3116;-1.0544,-2.2832,-.4881;1.7344,-1.7943,.3781;1.1202,1.9198,1.8498;2.6619,1.4916,-.6476;-.4741,2.493,-.2867;-.8495,2.2371,-1.1568;3.6609,.5518,.5904;3.3405,-.3232,.2892;-.7349,1.769,.3048;3.0318,.8011,1.2978;1.5736,1.2361,2.3606;1.0689,.4264,2.1742;2.4286,-1.8485,-.2985;1.9944,-1.4838,-1.0922;2.0572,1.877,-1.3152;1.26,2.1615,-.8212;-3.2722,-.1207,-1.5567;-2.5575,-.5963,-1.0797;-3.7374,.3734,-.8702;-1.3923,1.5453,-2.7831;-2.129,1.0073,-2.4213;-.6572,.9109,-2.8452;.7649,-.4211,-2.2198;1.2367,.3821,-1.9044;.1145,-.6395,-1.5219; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 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;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0135,-1.0473,1.0946;-1.8254,-1.8825,1.888;-1.3824,.3095,1.3045;.3475,-1.1913,1.5724;-1.1135,-1.3363,-.3116;-1.0544,-2.2832,-.4881;1.7344,-1.7943,.3781;1.1202,1.9198,1.8498;2.6619,1.4916,-.6476;-.4741,2.493,-.2867;-.8495,2.2371,-1.1568;3.6609,.5518,.5904;3.3405,-.3232,.2892;-.7349,1.769,.3048;3.0318,.8011,1.2978;1.5736,1.2361,2.3606;1.0689,.4264,2.1742;2.4286,-1.8485,-.2985;1.9944,-1.4838,-1.0922;2.0572,1.877,-1.3152;1.26,2.1615,-.8212;-3.2722,-.1207,-1.5567;-2.5575,-.5963,-1.0797;-3.7374,.3734,-.8702;-1.3923,1.5453,-2.7831;-2.129,1.0073,-2.4213;-.6572,.9109,-2.8452;.7649,-.4211,-2.2198;1.2367,.3821,-1.9044;.1145,-.6395,-1.5219; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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=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 acidity/ CONF42 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1076.7591511581 30 30 30 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) -0.0347612570 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409386 0.000000 1.421601 2.311201 0.000000 1.449585 2.301910 2.305763 0.000000 1.439057 2.375635 2.322192 2.388495 0.000000 2.008558 2.530073 3.169123 2.720928 0.965099 0.000000 2.936433 3.867844 3.872852 1.927128 2.965811 2.960878 0.000000 3.731859 4.809971 3.025492 3.217619 4.501476 5.278325 4.042083 0.000000 4.794720 6.160322 4.643719 4.181227 4.728934 5.299544 3.565016 2.966040 0.000000 3.838278 5.069566 2.850355 4.207745 3.882360 4.815580 4.868341 2.726716 3.311714 0.000000 3.985302 5.214825 3.171344 4.542586 3.681433 4.574117 5.028428 3.608350 3.625607 0.981583 0.000000 4.965953 6.140731 5.099309 3.870542 5.212717 5.606593 3.043092 3.148439 1.847640 4.651378 5.122144 0.000000 4.486628 5.627948 4.871999 3.370187 4.607033 4.874487 2.179792 3.520821 2.152071 4.776326 5.118774 0.979242 0.000000 2.938136 4.126635 1.883792 3.397301 3.188385 4.141411 4.335953 2.418987 3.538713 0.970614 1.538977 4.570143 4.581084 0.000000 4.452184 5.580531 4.441451 3.354180 4.933701 5.422107 3.043903 2.282610 2.097127 4.202832 4.811554 0.978933 1.541605 4.013824 0.000000 3.675519 4.637031 3.272873 2.831372 4.580149 5.235168 3.624873 0.966375 3.209162 3.575000 4.386923 2.821081 3.137466 3.136790 1.856077 0.000000 2.770139 3.713487 2.603615 1.870720 3.748197 4.351852 2.932735 1.529066 3.410969 3.564728 4.249011 3.040146 3.045519 2.924183 2.182072 0.972109 0.000000 3.798798 4.783178 4.663740 2.874638 3.578952 3.515122 0.970870 4.530782 3.366392 5.222525 5.308031 2.840793 1.871794 4.843403 3.151614 4.161345 3.624745 0.000000 3.744269 4.861179 4.512444 3.146066 3.207740 3.209163 1.524977 4.583016 3.081546 4.749402 4.683673 3.122764 2.251032 4.470018 3.465360 4.415433 3.895450 0.975433 0.000000 4.877219 6.282417 4.598951 4.547035 4.624402 5.260527 4.055833 3.301083 0.979727 2.800832 2.933209 2.821190 3.010243 3.229862 2.989098 3.762409 3.905966 3.879559 3.368731 0.000000 4.374330 5.763074 3.863969 4.219340 4.257585 5.022208 4.160740 2.685545 1.563421 1.844589 2.137351 3.216813 3.425628 2.324112 3.078898 3.328369 3.466845 4.209409 3.728364 0.980087 0.000000 3.604101 4.130782 3.455839 4.903004 2.772702 3.276734 5.622327 5.921275 6.216032 4.034090 3.404200 7.288979 6.868433 3.670662 6.981221 6.377102 5.750118 6.088297 5.459866 5.696597 5.127357 0.000000 2.704625 3.316296 2.808172 3.978301 1.795234 2.335633 4.688439 5.332829 5.638120 3.809670 3.309314 6.540320 6.060937 3.291406 6.232616 5.679736 4.978440 5.200002 4.637624 5.241022 4.716528 0.982053 0.000000 3.646689 4.043858 3.206173 5.010067 3.181162 3.794998 6.016473 5.778117 6.500038 3.934785 3.448965 7.543149 7.205918 3.513278 7.120708 6.276053 5.689607 6.578986 6.029174 6.002977 5.307841 0.965264 1.541469 0.000000 4.679837 5.810011 4.270273 5.430084 3.806446 4.476412 5.560792 5.283655 4.582563 2.823718 1.848821 6.156462 5.943853 3.164981 6.064615 5.945520 5.646573 5.682471 4.848093 3.763507 3.356123 2.795202 2.974125 3.245193 0.000000 4.222217 5.197456 3.863408 5.188116 3.312764 3.964785 5.532795 5.443614 5.131596 3.082670 2.179139 6.542199 6.247573 3.155203 6.364555 6.052102 5.628730 5.782199 4.997420 4.416347 3.921458 1.823938 2.134260 2.322595 0.981299 0.000000 4.414002 5.618851 4.255322 4.994389 3.417167 3.989472 4.840195 5.120628 4.022800 3.013798 2.155660 5.529714 5.227676 3.265757 5.548388 5.672952 5.329971 4.860243 3.979714 3.262230 3.055544 3.092365 3.000014 3.698257 0.973054 1.534711 0.000000 3.813089 5.071418 4.191047 3.892063 2.829621 3.126616 3.094297 4.708295 3.119098 3.709971 3.286678 4.150946 3.596993 3.663247 4.359564 4.937600 4.485288 2.914940 1.978005 2.787391 2.978423 4.102135 3.516931 4.766804 2.972773 3.233472 2.046321 0.000000 4.012523 5.374698 4.142672 3.918501 3.318571 3.789289 3.192886 4.058654 2.200417 3.162212 2.889992 3.482775 3.120185 3.269750 3.694868 4.362682 4.082317 2.995917 2.171515 1.804193 2.083309 4.550075 4.004163 5.080393 3.006075 3.462024 2.179720 0.983452 0.000000 2.878305 4.115327 3.336112 3.151767 1.859615 2.266452 2.750981 4.350893 3.434403 3.418285 3.055708 4.296248 3.713113 3.139916 4.305402 4.551967 3.963370 2.883354 2.105116 3.185816 3.106220 3.426323 2.708700 4.035737 2.938382 2.924714 2.179483 0.978631 1.565007 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.876,-1.7258,-.0171;1.547,-2.9649,.0099;1.0387,-1.1271,-1.2962;-.5386,-1.9996,.1417;1.3519,-.8062,.9823;1.4368,-1.2279,1.8462;-1.5149,-1.2292,1.6137;-1.6736,-.2418,-2.3027;-2.493,1.6811,-.1982;.3337,1.5634,-1.9196;.9381,2.0426,-1.3125;-3.6657,.2804,.0789;-3.1917,-.0525,.8684;.5128,.6266,-1.7396;-3.2615,-.214,-.6631;-2.1665,-.9917,-1.9442;-1.5504,-1.4014,-1.3137;-2.0096,-.6327,2.1987;-1.4318,.151,2.2571;-1.7845,2.3543,-.2667;-1.169,2.0257,-.955;3.6147,.6048,.2229;2.857,.0427,.4958;3.8409,.2967,-.6634;1.9369,2.832,.0282;2.612,2.1218,.0805;1.31,2.6019,.7358;-.0772,1.5066,1.7671;-.6931,1.8063,1.0613;.3982,.7357,1.3963; 0.5117576 0.4260576 0.3320869 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= 388 RedAO= T EigKep= 1.30D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59528423358 -1012.59528423 1 1.009309608216e+03 -4.568466638523e+03 1.469827751047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT230.300S Tue Aug 1 20:22:00 2023 -24.64825 -24.64635 -24.63841 -19.12836 -19.12255 -19.12196 -19.12099 -19.11635 -19.11528 -19.11334 -19.11120 -19.11040 -6.85514 -1.19856 -1.15667 -1.15228 -1.02125 -1.01902 -1.01355 -1.01113 -1.00602 -1.00067 -0.99881 -0.99447 -0.98513 -0.57757 -0.54117 -0.53582 -0.53200 -0.52946 -0.52551 -0.52022 -0.51919 -0.51874 -0.51534 -0.49882 -0.49330 -0.43726 -0.42903 -0.41826 -0.41529 -0.41088 -0.41085 -0.40188 -0.39636 -0.39344 -0.39256 -0.39060 -0.38301 -0.38129 -0.37072 -0.35695 -0.32476 -0.32467 -0.32142 -0.32001 -0.31909 -0.31557 -0.31363 -0.31098 -0.30916 -0.00568 0.02227 0.02668 0.03035 0.06832 0.07168 0.07233 0.08618 0.09306 0.11258 0.11694 0.12176 0.12458 0.13227 0.13514 0.13989 0.14771 0.15775 0.16429 0.17047 0.17336 0.17848 0.18642 0.18795 0.19316 0.19481 0.20169 0.21107 0.21289 0.22213 0.22403 0.22776 0.23154 0.23713 0.24090 0.24435 0.24798 0.25282 0.25624 0.26305 0.27049 0.27289 0.27364 0.27920 0.28270 0.28551 0.28952 0.29376 0.29564 0.29933 0.31008 0.31448 0.32348 0.33170 0.34115 0.34937 0.36037 0.36916 0.38501 0.40242 0.40992 0.41465 0.42987 0.43384 0.44497 0.46458 0.47942 0.48589 0.50193 0.51082 0.52192 0.53316 0.53478 0.53960 0.55910 0.56245 0.56982 0.57542 0.57895 0.58346 0.59251 0.61006 0.61516 0.62308 0.64378 0.64972 0.66582 0.67127 0.68181 0.68786 0.69278 0.70730 0.73307 0.79777 0.93408 0.94699 0.97141 0.97371 0.98386 0.98669 0.99229 1.00198 1.01217 1.01759 1.02105 1.02921 1.03382 1.03916 1.04824 1.06022 1.06502 1.07427 1.09376 1.09835 1.10392 1.11611 1.11900 1.12903 1.13483 1.14958 1.16018 1.18385 1.20915 1.23873 1.24850 1.26963 1.27575 1.27999 1.29538 1.30311 1.32258 1.32443 1.33713 1.34546 1.35715 1.36438 1.37977 1.38051 1.38242 1.39107 1.39470 1.40204 1.42608 1.43747 1.43937 1.44746 1.44948 1.45568 1.46313 1.47350 1.48227 1.49210 1.49643 1.50307 1.52166 1.52719 1.53635 1.56296 1.56868 1.57550 1.58657 1.62268 1.64153 1.65510 1.65550 1.67722 1.69157 1.70662 1.71425 1.72613 1.74027 1.75680 1.76579 1.77335 1.77780 1.80958 1.84074 1.85403 1.97226 2.03079 2.05583 2.06622 2.09221 2.14512 2.17061 2.19261 2.21911 2.22970 2.24201 2.28398 2.28764 2.30609 2.33995 2.35737 2.37106 2.38609 2.39552 2.40492 2.43071 2.46848 2.48250 2.60215 2.63288 2.67225 2.67860 2.70576 2.71077 2.72339 2.72985 2.74420 2.74699 2.75891 2.76886 2.78003 2.78795 2.81415 2.82935 2.87097 3.07716 3.09115 3.09467 3.09749 3.10428 3.12150 3.12668 3.12937 3.14227 3.14680 3.14934 3.15640 3.16221 3.17267 3.17630 3.17841 3.20379 3.21103 3.23956 3.32850 3.32902 3.33356 3.34456 3.35328 3.36710 3.37656 3.39911 3.52216 3.67378 3.70428 3.71174 3.72309 3.74290 3.76803 3.78474 3.79484 3.80388 3.82088 3.82936 3.84993 3.85037 3.86867 3.89045 3.89429 3.90885 3.91545 3.93196 3.93678 3.94658 3.94810 3.96283 3.96580 3.98402 3.98956 4.09702 4.21547 4.23353 4.35872 4.64729 4.66016 5.02385 5.02933 5.03988 5.04849 5.05315 5.06099 5.08384 5.13083 5.14952 5.30336 5.34690 5.38211 5.39536 5.39981 5.44114 5.46592 5.48371 5.51213 5.58420 5.64227 5.67830 5.68689 5.71180 5.73811 5.74415 5.76291 5.80293 6.33270 6.35069 6.37110 6.42983 6.43654 6.46539 6.54447 6.62669 6.65540 14.56132 49.89913 49.90126 49.90799 49.92559 49.93302 49.94670 49.95585 49.96694 49.98119 66.84182 66.85561 66.85970 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 B F F F O 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 0.971317 -0.411121 -0.479788 -0.488059 -0.849230 0.342292 0.335051 0.313980 0.402095 -0.752453 0.399135 -0.786143 0.393765 0.325403 0.382603 -0.657746 0.339709 -0.694562 0.345775 -0.824764 0.387369 -0.728917 0.404773 0.313244 -0.749154 0.407356 0.322187 -0.837313 0.440234 0.432965 -1.00000 4.4758 -3.2891 0.3180 5.5635 -127.6503 -128.6477 -98.9272 -1.2613 1.0105 -4.0236 -9.2419 -10.2393 19.4812 -1.2613 1.0105 -4.0236 94.7380 -53.5467 -3.2049 -21.4984 -29.7319 -28.3275 31.1630 -14.1005 14.0594 -6.0878 -2708.8329 -1908.1933 -946.3096 -39.0489 -108.5428 11.3233 6.4326 52.5855 -7.9632 -752.4835 -522.3148 -433.2826 -23.5122 -6.3686 -58.4240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF42 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5952842 RMSD=9.006e-10 Dipole=-1.8465237,-1.0587589,0.5102989 Quadrupole=-6.0225507,9.3692906,-3.3467399,-2.9436952,-2.2359877,9.3044214 PG=C01 [X(B1F3H17O9)] 0 -1.013485173 -1.0472567353 1.0945967939 0 -1.8253931002 -1.8824869296 1.8880488967 0 -1.3823735395 0.3095089397 1.304493704 0 0.3474840068 -1.1912739337 1.5724244745 0 -1.1134638669 -1.3362507268 -0.3115934853 0 -1.0543773157 -2.2832252367 -0.4881277348 0 1.7344392725 -1.7943433167 0.3780683421 0 1.1202385611 1.9198295925 1.8498404096 0 2.6619058328 1.4915564644 -0.6476053246 0 -0.4740560888 2.4930125909 -0.2866675463 0 -0.8494933003 2.2371164721 -1.1567648732 0 3.6608713887 0.5517571286 0.5903843867 0 3.3404693009 -0.3231999008 0.2892080899 0 -0.7349204412 1.7689954204 0.3048052644 0 3.0317815767 0.801118295 1.2977554887 0 1.5736128665 1.2360936187 2.3605636306 0 1.0689007367 0.4264453209 2.1742000519 0 2.4286085561 -1.8485494828 -0.2985255286 0 1.9943571781 -1.4837889358 -1.0921537872 0 2.057206821 1.8769627404 -1.3151872397 0 1.2599889342 2.1614764551 -0.821157279 0 -3.272169845 -0.1206940729 -1.5566986742 0 -2.55753781 -0.5962921296 -1.0796918648 0 -3.7373610323 0.3733873645 -0.8702474737 0 -1.3923346137 1.545269289 -2.7830515797 0 -2.1289979808 1.0072969563 -2.4213040553 0 -0.657154209 0.9108581586 -2.8452294617 0 0.7648583171 -0.4211022488 -2.219776375 0 1.2366502472 0.3821070783 -1.9044280752 0 0.1144722773 -0.6394783128 -1.5219025899 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 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;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0135,-1.0473,1.0946;-1.8254,-1.8825,1.888;-1.3824,.3095,1.3045;.3475,-1.1913,1.5724;-1.1135,-1.3363,-.3116;-1.0544,-2.2832,-.4881;1.7344,-1.7943,.3781;1.1202,1.9198,1.8498;2.6619,1.4916,-.6476;-.4741,2.493,-.2867;-.8495,2.2371,-1.1568;3.6609,.5518,.5904;3.3405,-.3232,.2892;-.7349,1.769,.3048;3.0318,.8011,1.2978;1.5736,1.2361,2.3606;1.0689,.4264,2.1742;2.4286,-1.8485,-.2985;1.9944,-1.4838,-1.0922;2.0572,1.877,-1.3152;1.26,2.1615,-.8212;-3.2722,-.1207,-1.5567;-2.5575,-.5963,-1.0797;-3.7374,.3734,-.8702;-1.3923,1.5453,-2.7831;-2.129,1.0073,-2.4213;-.6572,.9109,-2.8452;.7649,-.4211,-2.2198;1.2367,.3821,-1.9044;.1145,-.6395,-1.5219; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF42 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1076.7591511581 30 30 30 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) -0.0347612570 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409386 0.000000 1.421601 2.311201 0.000000 1.449585 2.301910 2.305763 0.000000 1.439057 2.375635 2.322192 2.388495 0.000000 2.008558 2.530073 3.169123 2.720928 0.965099 0.000000 2.936433 3.867844 3.872852 1.927128 2.965811 2.960878 0.000000 3.731859 4.809971 3.025492 3.217619 4.501476 5.278325 4.042083 0.000000 4.794720 6.160322 4.643719 4.181227 4.728934 5.299544 3.565016 2.966040 0.000000 3.838278 5.069566 2.850355 4.207745 3.882360 4.815580 4.868341 2.726716 3.311714 0.000000 3.985302 5.214825 3.171344 4.542586 3.681433 4.574117 5.028428 3.608350 3.625607 0.981583 0.000000 4.965953 6.140731 5.099309 3.870542 5.212717 5.606593 3.043092 3.148439 1.847640 4.651378 5.122144 0.000000 4.486628 5.627948 4.871999 3.370187 4.607033 4.874487 2.179792 3.520821 2.152071 4.776326 5.118774 0.979242 0.000000 2.938136 4.126635 1.883792 3.397301 3.188385 4.141411 4.335953 2.418987 3.538713 0.970614 1.538977 4.570143 4.581084 0.000000 4.452184 5.580531 4.441451 3.354180 4.933701 5.422107 3.043903 2.282610 2.097127 4.202832 4.811554 0.978933 1.541605 4.013824 0.000000 3.675519 4.637031 3.272873 2.831372 4.580149 5.235168 3.624873 0.966375 3.209162 3.575000 4.386923 2.821081 3.137466 3.136790 1.856077 0.000000 2.770139 3.713487 2.603615 1.870720 3.748197 4.351852 2.932735 1.529066 3.410969 3.564728 4.249011 3.040146 3.045519 2.924183 2.182072 0.972109 0.000000 3.798798 4.783178 4.663740 2.874638 3.578952 3.515122 0.970870 4.530782 3.366392 5.222525 5.308031 2.840793 1.871794 4.843403 3.151614 4.161345 3.624745 0.000000 3.744269 4.861179 4.512444 3.146066 3.207740 3.209163 1.524977 4.583016 3.081546 4.749402 4.683673 3.122764 2.251032 4.470018 3.465360 4.415433 3.895450 0.975433 0.000000 4.877219 6.282417 4.598951 4.547035 4.624402 5.260527 4.055833 3.301083 0.979727 2.800832 2.933209 2.821190 3.010243 3.229862 2.989098 3.762409 3.905966 3.879559 3.368731 0.000000 4.374330 5.763074 3.863969 4.219340 4.257585 5.022208 4.160740 2.685545 1.563421 1.844589 2.137351 3.216813 3.425628 2.324112 3.078898 3.328369 3.466845 4.209409 3.728364 0.980087 0.000000 3.604101 4.130782 3.455839 4.903004 2.772702 3.276734 5.622327 5.921275 6.216032 4.034090 3.404200 7.288979 6.868433 3.670662 6.981221 6.377102 5.750118 6.088297 5.459866 5.696597 5.127357 0.000000 2.704625 3.316296 2.808172 3.978301 1.795234 2.335633 4.688439 5.332829 5.638120 3.809670 3.309314 6.540320 6.060937 3.291406 6.232616 5.679736 4.978440 5.200002 4.637624 5.241022 4.716528 0.982053 0.000000 3.646689 4.043858 3.206173 5.010067 3.181162 3.794998 6.016473 5.778117 6.500038 3.934785 3.448965 7.543149 7.205918 3.513278 7.120708 6.276053 5.689607 6.578986 6.029174 6.002977 5.307841 0.965264 1.541469 0.000000 4.679837 5.810011 4.270273 5.430084 3.806446 4.476412 5.560792 5.283655 4.582563 2.823718 1.848821 6.156462 5.943853 3.164981 6.064615 5.945520 5.646573 5.682471 4.848093 3.763507 3.356123 2.795202 2.974125 3.245193 0.000000 4.222217 5.197456 3.863408 5.188116 3.312764 3.964785 5.532795 5.443614 5.131596 3.082670 2.179139 6.542199 6.247573 3.155203 6.364555 6.052102 5.628730 5.782199 4.997420 4.416347 3.921458 1.823938 2.134260 2.322595 0.981299 0.000000 4.414002 5.618851 4.255322 4.994389 3.417167 3.989472 4.840195 5.120628 4.022800 3.013798 2.155660 5.529714 5.227676 3.265757 5.548388 5.672952 5.329971 4.860243 3.979714 3.262230 3.055544 3.092365 3.000014 3.698257 0.973054 1.534711 0.000000 3.813089 5.071418 4.191047 3.892063 2.829621 3.126616 3.094297 4.708295 3.119098 3.709971 3.286678 4.150946 3.596993 3.663247 4.359564 4.937600 4.485288 2.914940 1.978005 2.787391 2.978423 4.102135 3.516931 4.766804 2.972773 3.233472 2.046321 0.000000 4.012523 5.374698 4.142672 3.918501 3.318571 3.789289 3.192886 4.058654 2.200417 3.162212 2.889992 3.482775 3.120185 3.269750 3.694868 4.362682 4.082317 2.995917 2.171515 1.804193 2.083309 4.550075 4.004163 5.080393 3.006075 3.462024 2.179720 0.983452 0.000000 2.878305 4.115327 3.336112 3.151767 1.859615 2.266452 2.750981 4.350893 3.434403 3.418285 3.055708 4.296248 3.713113 3.139916 4.305402 4.551967 3.963370 2.883354 2.105116 3.185816 3.106220 3.426323 2.708700 4.035737 2.938382 2.924714 2.179483 0.978631 1.565007 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.876,-1.7258,-.0171;1.547,-2.9649,.0099;1.0387,-1.1271,-1.2962;-.5386,-1.9996,.1417;1.3519,-.8062,.9823;1.4368,-1.2279,1.8462;-1.5149,-1.2292,1.6137;-1.6736,-.2418,-2.3027;-2.493,1.6811,-.1982;.3337,1.5634,-1.9196;.9381,2.0426,-1.3125;-3.6657,.2804,.0789;-3.1917,-.0525,.8684;.5128,.6266,-1.7396;-3.2615,-.214,-.6631;-2.1665,-.9917,-1.9442;-1.5504,-1.4014,-1.3137;-2.0096,-.6327,2.1987;-1.4318,.151,2.2571;-1.7845,2.3543,-.2667;-1.169,2.0257,-.955;3.6147,.6048,.2229;2.857,.0427,.4958;3.8409,.2967,-.6634;1.9369,2.832,.0282;2.612,2.1218,.0805;1.31,2.6019,.7358;-.0772,1.5066,1.7671;-.6931,1.8063,1.0613;.3982,.7357,1.3963; 0.5117576 0.4260576 0.3320869 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= 388 RedAO= T EigKep= 1.30D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59528423358 -1012.59528423 1 1.009309608216e+03 -4.568466638523e+03 1.469827751047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4920.500S Tue Aug 1 20:33:39 2023 -24.64825 -24.64635 -24.63841 -19.12836 -19.12255 -19.12196 -19.12099 -19.11635 -19.11528 -19.11334 -19.11120 -19.11040 -6.85514 -1.19856 -1.15667 -1.15228 -1.02125 -1.01902 -1.01355 -1.01113 -1.00602 -1.00067 -0.99881 -0.99447 -0.98513 -0.57757 -0.54117 -0.53582 -0.53200 -0.52946 -0.52551 -0.52022 -0.51919 -0.51874 -0.51534 -0.49882 -0.49330 -0.43726 -0.42903 -0.41826 -0.41529 -0.41088 -0.41085 -0.40188 -0.39636 -0.39344 -0.39256 -0.39060 -0.38301 -0.38129 -0.37072 -0.35695 -0.32476 -0.32467 -0.32142 -0.32001 -0.31909 -0.31557 -0.31363 -0.31098 -0.30916 -0.00568 0.02227 0.02668 0.03035 0.06832 0.07168 0.07233 0.08618 0.09306 0.11258 0.11694 0.12176 0.12458 0.13227 0.13514 0.13989 0.14771 0.15775 0.16429 0.17047 0.17336 0.17848 0.18642 0.18795 0.19316 0.19481 0.20169 0.21107 0.21289 0.22213 0.22403 0.22776 0.23154 0.23713 0.24090 0.24435 0.24798 0.25282 0.25624 0.26305 0.27049 0.27289 0.27364 0.27920 0.28270 0.28551 0.28952 0.29376 0.29564 0.29933 0.31008 0.31448 0.32348 0.33170 0.34115 0.34937 0.36037 0.36916 0.38501 0.40242 0.40992 0.41465 0.42987 0.43384 0.44497 0.46458 0.47942 0.48589 0.50193 0.51082 0.52192 0.53316 0.53478 0.53960 0.55910 0.56245 0.56982 0.57542 0.57895 0.58346 0.59251 0.61006 0.61516 0.62308 0.64378 0.64972 0.66582 0.67127 0.68181 0.68786 0.69278 0.70730 0.73307 0.79777 0.93408 0.94699 0.97141 0.97371 0.98386 0.98669 0.99229 1.00198 1.01217 1.01759 1.02105 1.02921 1.03382 1.03916 1.04824 1.06022 1.06502 1.07427 1.09376 1.09835 1.10392 1.11611 1.11900 1.12903 1.13483 1.14958 1.16018 1.18385 1.20915 1.23873 1.24850 1.26963 1.27575 1.27999 1.29538 1.30311 1.32258 1.32443 1.33713 1.34546 1.35715 1.36438 1.37977 1.38051 1.38242 1.39107 1.39470 1.40204 1.42608 1.43747 1.43937 1.44746 1.44948 1.45568 1.46313 1.47350 1.48227 1.49210 1.49643 1.50307 1.52166 1.52719 1.53635 1.56296 1.56868 1.57550 1.58657 1.62268 1.64153 1.65510 1.65550 1.67722 1.69157 1.70662 1.71425 1.72613 1.74027 1.75680 1.76579 1.77335 1.77780 1.80958 1.84074 1.85403 1.97226 2.03079 2.05583 2.06622 2.09221 2.14512 2.17061 2.19261 2.21911 2.22970 2.24201 2.28398 2.28764 2.30609 2.33995 2.35737 2.37106 2.38609 2.39552 2.40492 2.43071 2.46848 2.48250 2.60215 2.63288 2.67225 2.67860 2.70576 2.71077 2.72339 2.72985 2.74420 2.74699 2.75891 2.76886 2.78003 2.78795 2.81415 2.82935 2.87097 3.07716 3.09115 3.09467 3.09749 3.10428 3.12150 3.12668 3.12937 3.14227 3.14680 3.14934 3.15640 3.16221 3.17267 3.17630 3.17841 3.20379 3.21103 3.23956 3.32850 3.32902 3.33356 3.34456 3.35328 3.36710 3.37656 3.39911 3.52216 3.67378 3.70428 3.71174 3.72309 3.74290 3.76803 3.78474 3.79484 3.80388 3.82088 3.82936 3.84993 3.85037 3.86867 3.89045 3.89429 3.90885 3.91545 3.93196 3.93678 3.94658 3.94810 3.96283 3.96580 3.98402 3.98956 4.09702 4.21547 4.23353 4.35872 4.64729 4.66016 5.02385 5.02933 5.03988 5.04849 5.05315 5.06099 5.08384 5.13083 5.14952 5.30336 5.34690 5.38211 5.39536 5.39981 5.44114 5.46592 5.48371 5.51213 5.58420 5.64227 5.67830 5.68689 5.71180 5.73811 5.74415 5.76291 5.80293 6.33270 6.35069 6.37110 6.42983 6.43654 6.46539 6.54447 6.62669 6.65540 14.56132 49.89913 49.90126 49.90799 49.92559 49.93302 49.94670 49.95585 49.96694 49.98119 66.84182 66.85561 66.85970 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 B F F F O 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 0.971317 -0.411121 -0.479788 -0.488059 -0.849230 0.342292 0.335051 0.313980 0.402095 -0.752453 0.399135 -0.786143 0.393765 0.325403 0.382603 -0.657746 0.339709 -0.694562 0.345775 -0.824764 0.387369 -0.728917 0.404773 0.313244 -0.749154 0.407356 0.322187 -0.837313 0.440234 0.432965 -1.00000 4.4758 -3.2891 0.3180 5.5635 -127.6503 -128.6477 -98.9272 -1.2613 1.0105 -4.0236 -9.2419 -10.2393 19.4812 -1.2613 1.0105 -4.0236 94.7380 -53.5467 -3.2049 -21.4984 -29.7319 -28.3275 31.1630 -14.1005 14.0594 -6.0878 -2708.8329 -1908.1933 -946.3096 -39.0489 -108.5428 11.3233 6.4326 52.5855 -7.9632 -752.4835 -522.3148 -433.2826 -23.5122 -6.3686 -58.4240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF42 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5952842 RMSD=9.006e-10 Dipole=-1.8465237,-1.0587589,0.5102989 Quadrupole=-6.0225507,9.3692906,-3.3467399,-2.9436952,-2.2359877,9.3044214 PG=C01 [X(B1F3H17O9)] 0 -1.013485173 -1.0472567353 1.0945967939 0 -1.8253931002 -1.8824869296 1.8880488967 0 -1.3823735395 0.3095089397 1.304493704 0 0.3474840068 -1.1912739337 1.5724244745 0 -1.1134638669 -1.3362507268 -0.3115934853 0 -1.0543773157 -2.2832252367 -0.4881277348 0 1.7344392725 -1.7943433167 0.3780683421 0 1.1202385611 1.9198295925 1.8498404096 0 2.6619058328 1.4915564644 -0.6476053246 0 -0.4740560888 2.4930125909 -0.2866675463 0 -0.8494933003 2.2371164721 -1.1567648732 0 3.6608713887 0.5517571286 0.5903843867 0 3.3404693009 -0.3231999008 0.2892080899 0 -0.7349204412 1.7689954204 0.3048052644 0 3.0317815767 0.801118295 1.2977554887 0 1.5736128665 1.2360936187 2.3605636306 0 1.0689007367 0.4264453209 2.1742000519 0 2.4286085561 -1.8485494828 -0.2985255286 0 1.9943571781 -1.4837889358 -1.0921537872 0 2.057206821 1.8769627404 -1.3151872397 0 1.2599889342 2.1614764551 -0.821157279 0 -3.272169845 -0.1206940729 -1.5566986742 0 -2.55753781 -0.5962921296 -1.0796918648 0 -3.7373610323 0.3733873645 -0.8702474737 0 -1.3923346137 1.545269289 -2.7830515797 0 -2.1289979808 1.0072969563 -2.4213040553 0 -0.657154209 0.9108581586 -2.8452294617 0 0.7648583171 -0.4211022488 -2.219776375 0 1.2366502472 0.3821070783 -1.9044280752 0 0.1144722773 -0.6394783128 -1.5219025899 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0135,-1.0473,1.0946;-1.8254,-1.8825,1.888;-1.3824,.3095,1.3045;.3475,-1.1913,1.5724;-1.1135,-1.3363,-.3116;-1.0544,-2.2832,-.4881;1.7344,-1.7943,.3781;1.1202,1.9198,1.8498;2.6619,1.4916,-.6476;-.4741,2.493,-.2867;-.8495,2.2371,-1.1568;3.6609,.5518,.5904;3.3405,-.3232,.2892;-.7349,1.769,.3048;3.0318,.8011,1.2978;1.5736,1.2361,2.3606;1.0689,.4264,2.1742;2.4286,-1.8485,-.2985;1.9944,-1.4838,-1.0922;2.0572,1.877,-1.3152;1.26,2.1615,-.8212;-3.2722,-.1207,-1.5567;-2.5575,-.5963,-1.0797;-3.7374,.3734,-.8702;-1.3923,1.5453,-2.7831;-2.129,1.0073,-2.4213;-.6572,.9109,-2.8452;.7649,-.4211,-2.2198;1.2367,.3821,-1.9044;.1145,-.6395,-1.5219; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF42 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 11 19 19 19 16 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 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 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 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 738 A 660 A 660 941 738 61 61 1076.7591511581 30 30 30 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) -0.0347612570 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409386 0.000000 1.421601 2.311201 0.000000 1.449585 2.301910 2.305763 0.000000 1.439057 2.375635 2.322192 2.388495 0.000000 2.008558 2.530073 3.169123 2.720928 0.965099 0.000000 2.936433 3.867844 3.872852 1.927128 2.965811 2.960878 0.000000 3.731859 4.809971 3.025492 3.217619 4.501476 5.278325 4.042083 0.000000 4.794720 6.160322 4.643719 4.181227 4.728934 5.299544 3.565016 2.966040 0.000000 3.838278 5.069566 2.850355 4.207745 3.882360 4.815580 4.868341 2.726716 3.311714 0.000000 3.985302 5.214825 3.171344 4.542586 3.681433 4.574117 5.028428 3.608350 3.625607 0.981583 0.000000 4.965953 6.140731 5.099309 3.870542 5.212717 5.606593 3.043092 3.148439 1.847640 4.651378 5.122144 0.000000 4.486628 5.627948 4.871999 3.370187 4.607033 4.874487 2.179792 3.520821 2.152071 4.776326 5.118774 0.979242 0.000000 2.938136 4.126635 1.883792 3.397301 3.188385 4.141411 4.335953 2.418987 3.538713 0.970614 1.538977 4.570143 4.581084 0.000000 4.452184 5.580531 4.441451 3.354180 4.933701 5.422107 3.043903 2.282610 2.097127 4.202832 4.811554 0.978933 1.541605 4.013824 0.000000 3.675519 4.637031 3.272873 2.831372 4.580149 5.235168 3.624873 0.966375 3.209162 3.575000 4.386923 2.821081 3.137466 3.136790 1.856077 0.000000 2.770139 3.713487 2.603615 1.870720 3.748197 4.351852 2.932735 1.529066 3.410969 3.564728 4.249011 3.040146 3.045519 2.924183 2.182072 0.972109 0.000000 3.798798 4.783178 4.663740 2.874638 3.578952 3.515122 0.970870 4.530782 3.366392 5.222525 5.308031 2.840793 1.871794 4.843403 3.151614 4.161345 3.624745 0.000000 3.744269 4.861179 4.512444 3.146066 3.207740 3.209163 1.524977 4.583016 3.081546 4.749402 4.683673 3.122764 2.251032 4.470018 3.465360 4.415433 3.895450 0.975433 0.000000 4.877219 6.282417 4.598951 4.547035 4.624402 5.260527 4.055833 3.301083 0.979727 2.800832 2.933209 2.821190 3.010243 3.229862 2.989098 3.762409 3.905966 3.879559 3.368731 0.000000 4.374330 5.763074 3.863969 4.219340 4.257585 5.022208 4.160740 2.685545 1.563421 1.844589 2.137351 3.216813 3.425628 2.324112 3.078898 3.328369 3.466845 4.209409 3.728364 0.980087 0.000000 3.604101 4.130782 3.455839 4.903004 2.772702 3.276734 5.622327 5.921275 6.216032 4.034090 3.404200 7.288979 6.868433 3.670662 6.981221 6.377102 5.750118 6.088297 5.459866 5.696597 5.127357 0.000000 2.704625 3.316296 2.808172 3.978301 1.795234 2.335633 4.688439 5.332829 5.638120 3.809670 3.309314 6.540320 6.060937 3.291406 6.232616 5.679736 4.978440 5.200002 4.637624 5.241022 4.716528 0.982053 0.000000 3.646689 4.043858 3.206173 5.010067 3.181162 3.794998 6.016473 5.778117 6.500038 3.934785 3.448965 7.543149 7.205918 3.513278 7.120708 6.276053 5.689607 6.578986 6.029174 6.002977 5.307841 0.965264 1.541469 0.000000 4.679837 5.810011 4.270273 5.430084 3.806446 4.476412 5.560792 5.283655 4.582563 2.823718 1.848821 6.156462 5.943853 3.164981 6.064615 5.945520 5.646573 5.682471 4.848093 3.763507 3.356123 2.795202 2.974125 3.245193 0.000000 4.222217 5.197456 3.863408 5.188116 3.312764 3.964785 5.532795 5.443614 5.131596 3.082670 2.179139 6.542199 6.247573 3.155203 6.364555 6.052102 5.628730 5.782199 4.997420 4.416347 3.921458 1.823938 2.134260 2.322595 0.981299 0.000000 4.414002 5.618851 4.255322 4.994389 3.417167 3.989472 4.840195 5.120628 4.022800 3.013798 2.155660 5.529714 5.227676 3.265757 5.548388 5.672952 5.329971 4.860243 3.979714 3.262230 3.055544 3.092365 3.000014 3.698257 0.973054 1.534711 0.000000 3.813089 5.071418 4.191047 3.892063 2.829621 3.126616 3.094297 4.708295 3.119098 3.709971 3.286678 4.150946 3.596993 3.663247 4.359564 4.937600 4.485288 2.914940 1.978005 2.787391 2.978423 4.102135 3.516931 4.766804 2.972773 3.233472 2.046321 0.000000 4.012523 5.374698 4.142672 3.918501 3.318571 3.789289 3.192886 4.058654 2.200417 3.162212 2.889992 3.482775 3.120185 3.269750 3.694868 4.362682 4.082317 2.995917 2.171515 1.804193 2.083309 4.550075 4.004163 5.080393 3.006075 3.462024 2.179720 0.983452 0.000000 2.878305 4.115327 3.336112 3.151767 1.859615 2.266452 2.750981 4.350893 3.434403 3.418285 3.055708 4.296248 3.713113 3.139916 4.305402 4.551967 3.963370 2.883354 2.105116 3.185816 3.106220 3.426323 2.708700 4.035737 2.938382 2.924714 2.179483 0.978631 1.565007 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.876,-1.7258,-.0171;1.547,-2.9649,.0099;1.0387,-1.1271,-1.2962;-.5386,-1.9996,.1417;1.3519,-.8062,.9823;1.4368,-1.2279,1.8462;-1.5149,-1.2292,1.6137;-1.6736,-.2418,-2.3027;-2.493,1.6811,-.1982;.3337,1.5634,-1.9196;.9381,2.0426,-1.3125;-3.6657,.2804,.0789;-3.1917,-.0525,.8684;.5128,.6266,-1.7396;-3.2615,-.214,-.6631;-2.1665,-.9917,-1.9442;-1.5504,-1.4014,-1.3137;-2.0096,-.6327,2.1987;-1.4318,.151,2.2571;-1.7845,2.3543,-.2667;-1.169,2.0257,-.955;3.6147,.6048,.2229;2.857,.0427,.4958;3.8409,.2967,-.6634;1.9369,2.832,.0282;2.612,2.1218,.0805;1.31,2.6019,.7358;-.0772,1.5066,1.7671;-.6931,1.8063,1.0613;.3982,.7357,1.3963; 0.5117576 0.4260576 0.3320869 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= 660 RedAO= T EigKep= 4.17D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60166173677 -1012.64168675185 -0.040025015072 -1012.64188285356 -0.000196101717 -1012.64204514444 -0.000162290879 -1012.64205677899 -0.000011634550 -1012.64205779208 -0.000001013088 -1012.64205781903 -0.000000026950 -1012.64205783222 -0.000000013192 -1012.64205783227 -0.000000000050 -1012.64205783 9 1.009175579281e+03 -4.569025583807e+03 1.470473951668e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. PT4885.900S Tue Aug 1 20:43:51 2023 -24.64613 -24.64425 -24.63654 -19.12795 -19.12222 -19.12055 -19.11975 -19.11587 -19.11486 -19.11259 -19.11084 -19.10986 -6.84497 -1.19474 -1.15365 -1.14917 -1.01959 -1.01742 -1.01207 -1.00936 -1.00409 -0.99915 -0.99705 -0.99287 -0.98349 -0.57409 -0.53904 -0.53384 -0.53018 -0.52792 -0.52381 -0.51861 -0.51769 -0.51701 -0.51332 -0.49596 -0.49038 -0.43590 -0.42789 -0.41737 -0.41496 -0.41077 -0.41023 -0.40171 -0.39611 -0.39309 -0.39236 -0.39054 -0.38227 -0.38060 -0.36982 -0.35577 -0.32480 -0.32434 -0.32123 -0.32001 -0.31904 -0.31540 -0.31355 -0.31084 -0.30909 -0.00596 0.02179 0.02628 0.02981 0.06697 0.07061 0.07115 0.08400 0.09107 0.10998 0.11440 0.12009 0.12266 0.13026 0.13353 0.13749 0.14501 0.15520 0.16214 0.16833 0.17014 0.17521 0.18285 0.18467 0.18856 0.19225 0.19831 0.20505 0.20720 0.21568 0.21925 0.22184 0.22357 0.23157 0.23637 0.24066 0.24148 0.24191 0.25368 0.25665 0.25821 0.26380 0.26960 0.27236 0.27382 0.27553 0.28266 0.28588 0.28857 0.29196 0.30276 0.30901 0.31233 0.31387 0.32450 0.33434 0.34790 0.35056 0.37027 0.38451 0.38786 0.39512 0.39817 0.40700 0.40899 0.42332 0.44048 0.45899 0.47427 0.48410 0.48932 0.49156 0.49397 0.50535 0.51735 0.52171 0.52370 0.53704 0.54121 0.54829 0.55077 0.55572 0.55729 0.56742 0.57565 0.58588 0.58813 0.59677 0.60055 0.61479 0.62012 0.62819 0.63603 0.64422 0.64777 0.65124 0.65854 0.66824 0.68113 0.68597 0.69738 0.70212 0.70574 0.72528 0.73209 0.73394 0.74031 0.75059 0.76166 0.77324 0.78086 0.78586 0.80144 0.80567 0.81696 0.82540 0.84367 0.85217 0.86581 0.87252 0.89191 0.90115 0.90317 0.90652 0.91245 0.91920 0.92257 0.93473 0.93776 0.94642 0.96269 0.96536 0.97206 0.97940 0.97987 0.99293 0.99463 1.00485 1.00916 1.01314 1.02129 1.02246 1.03215 1.03726 1.03806 1.04821 1.05760 1.05784 1.06647 1.06977 1.07137 1.08154 1.08216 1.09443 1.09708 1.11221 1.11556 1.12274 1.13402 1.13967 1.14634 1.15905 1.16280 1.17733 1.18279 1.18405 1.19605 1.21042 1.22072 1.22584 1.23098 1.23734 1.24303 1.24997 1.26155 1.26698 1.28244 1.28435 1.29191 1.29932 1.31086 1.31614 1.32120 1.33242 1.33730 1.34778 1.34835 1.35572 1.36767 1.37523 1.38650 1.39430 1.40576 1.41513 1.41732 1.42918 1.43580 1.44629 1.45508 1.47340 1.47925 1.48777 1.49134 1.49784 1.50397 1.50917 1.51775 1.52860 1.54068 1.54741 1.56588 1.58245 1.58598 1.59418 1.59806 1.62005 1.64387 1.65740 1.66044 1.67622 1.68233 1.69536 1.71935 1.72572 1.73034 1.73806 1.75467 1.76414 1.78053 1.79108 1.80276 1.83121 1.85553 1.86671 1.90692 1.92414 1.94161 1.96304 1.98217 1.99301 2.01060 2.02183 2.04732 2.07558 2.08677 2.10869 2.13786 2.14692 2.18363 2.20014 2.21025 2.21998 2.23473 2.24971 2.25923 2.26836 2.28340 2.29698 2.31209 2.32850 2.33863 2.36120 2.37788 2.52999 2.57549 2.59789 2.68906 2.70080 2.72028 2.73208 2.73886 2.76445 2.77418 2.77864 2.78359 2.79898 2.81582 2.83290 2.83684 2.84638 2.86540 2.87278 2.90949 2.92982 2.94250 3.02780 3.04364 3.07973 3.13617 3.15569 3.16555 3.17421 3.18752 3.19169 3.19673 3.21723 3.23656 3.25124 3.26986 3.27578 3.28768 3.30262 3.31854 3.32889 3.35078 3.36484 3.36787 3.37754 3.38620 3.39414 3.41721 3.42897 3.43934 3.46105 3.46727 3.47122 3.48300 3.48827 3.49681 3.50412 3.50921 3.52566 3.54834 3.56362 3.57581 3.58446 3.59220 3.60367 3.61331 3.62597 3.63983 3.65710 3.73755 3.83058 3.84216 3.86087 3.91312 3.92155 3.94625 3.94815 3.96552 3.97668 3.99701 4.06463 4.07757 4.08988 4.09706 4.12406 4.13325 4.14126 4.15556 4.16864 4.17680 4.19376 4.19857 4.20703 4.22302 4.23436 4.24120 4.25967 4.33046 4.33731 4.35131 4.37338 4.37717 4.38277 4.40422 4.43789 4.49609 4.65411 4.65938 4.66302 4.66613 4.69272 4.70130 4.71011 4.72626 4.74133 4.74446 4.75097 4.76495 4.77685 4.79473 4.79588 4.81727 4.83156 4.84707 4.86032 4.87383 4.88195 4.89377 4.91364 4.91932 4.92295 4.94227 4.94446 4.97504 4.98617 5.00769 5.00936 5.01839 5.01888 5.02237 5.02448 5.04595 5.06034 5.06893 5.08236 5.10252 5.12026 5.13783 5.14849 5.17689 5.18969 5.20282 5.20788 5.21091 5.22166 5.22226 5.24068 5.24951 5.26571 5.26978 5.28180 5.28794 5.30612 5.31268 5.32565 5.32887 5.33180 5.34073 5.35116 5.36164 5.37697 5.38730 5.39574 5.39932 5.40976 5.41696 5.43216 5.43848 5.44536 5.46141 5.46648 5.47406 5.48859 5.50784 5.53599 5.55573 5.59610 5.59792 5.60422 5.60755 5.61563 5.61822 5.62190 5.62873 5.63533 5.65073 5.66313 5.67267 5.69422 5.69692 5.70316 5.73937 5.74819 5.77438 5.79752 5.81045 5.82241 5.83167 5.86446 5.87383 5.88051 5.89618 5.91494 5.97033 5.99040 6.10883 6.41968 6.49027 6.49470 6.52201 6.58219 6.64860 6.65523 6.66088 6.66735 6.67989 6.70463 6.72966 6.75274 6.76884 6.82125 6.86836 6.87300 6.92255 6.94421 6.96326 6.98450 6.98717 6.99569 7.00831 7.01113 7.02785 7.04164 7.04828 7.05766 7.07042 7.08071 7.09002 7.09353 7.11229 7.12297 7.13838 7.14673 7.17693 7.23748 7.32258 7.37841 7.39918 7.44180 7.46548 7.65996 8.03948 8.07988 14.36207 14.36793 14.37046 14.37210 14.37654 14.37896 14.37924 14.38565 14.38792 14.39253 14.39472 14.39764 14.40475 14.40997 14.41575 14.43213 14.44772 14.44883 14.45916 14.46191 14.46626 14.47144 14.48446 14.49072 14.49647 14.53392 14.60605 14.67533 14.69007 14.69669 14.69878 14.70208 14.70687 14.72180 14.72993 14.83356 14.99783 15.07367 15.07824 15.08116 15.08904 15.09467 15.09497 15.09724 15.10164 16.03232 19.34768 19.35319 19.36926 19.37914 19.38962 19.39942 19.42244 19.44088 19.46839 19.48761 19.53851 19.55892 19.57744 19.63533 19.66028 50.03480 50.04295 50.04611 50.05802 50.06633 50.07040 50.07546 50.08960 50.19361 66.99028 67.06881 67.08795 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 B F F F O 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 1.291676 -0.582391 -0.507185 -0.437600 -0.998873 0.300567 0.328373 0.293986 0.434046 -0.787253 0.422276 -0.838198 0.406017 0.354320 0.406760 -0.664875 0.350198 -0.697376 0.351581 -0.879823 0.408092 -0.804513 0.509210 0.290396 -0.780287 0.435168 0.339225 -1.017354 0.504729 0.569110 -1.00000 4.2131 -2.9609 0.3454 5.1610 -125.3922 -126.5680 -97.5936 -1.0084 1.0176 -3.9138 -8.8743 -10.0501 18.9243 -1.0084 1.0176 -3.9138 90.1576 -48.6748 -2.8767 -21.4803 -27.3627 -27.2773 29.3079 -13.3803 13.4198 -6.3376 -2657.8698 -1879.7297 -933.1697 -36.0864 -104.6527 13.5244 5.3243 50.9343 -7.9070 -742.6872 -514.9419 -428.4189 -21.8158 -7.0248 -55.8422 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF42water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6420578 RMSD=6.554e-09 Dipole=-1.7265887,-0.9790086,0.4282551 Quadrupole=-5.8357409,9.062612,-3.2268711,-2.9341976,-2.0145606,9.071608 PG=C01 [X(B1F3H17O9)] 0 -1.013485173 -1.0472567353 1.0945967939 0 -1.8253931002 -1.8824869296 1.8880488967 0 -1.3823735395 0.3095089397 1.304493704 0 0.3474840068 -1.1912739337 1.5724244745 0 -1.1134638669 -1.3362507268 -0.3115934853 0 -1.0543773157 -2.2832252367 -0.4881277348 0 1.7344392725 -1.7943433167 0.3780683421 0 1.1202385611 1.9198295925 1.8498404096 0 2.6619058328 1.4915564644 -0.6476053246 0 -0.4740560888 2.4930125909 -0.2866675463 0 -0.8494933003 2.2371164721 -1.1567648732 0 3.6608713887 0.5517571286 0.5903843867 0 3.3404693009 -0.3231999008 0.2892080899 0 -0.7349204412 1.7689954204 0.3048052644 0 3.0317815767 0.801118295 1.2977554887 0 1.5736128665 1.2360936187 2.3605636306 0 1.0689007367 0.4264453209 2.1742000519 0 2.4286085561 -1.8485494828 -0.2985255286 0 1.9943571781 -1.4837889358 -1.0921537872 0 2.057206821 1.8769627404 -1.3151872397 0 1.2599889342 2.1614764551 -0.821157279 0 -3.272169845 -0.1206940729 -1.5566986742 0 -2.55753781 -0.5962921296 -1.0796918648 0 -3.7373610323 0.3733873645 -0.8702474737 0 -1.3923346137 1.545269289 -2.7830515797 0 -2.1289979808 1.0072969563 -2.4213040553 0 -0.657154209 0.9108581586 -2.8452294617 0 0.7648583171 -0.4211022488 -2.219776375 0 1.2366502472 0.3821070783 -1.9044280752 0 0.1144722773 -0.6394783128 -1.5219025899