Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization 7H2O-BF3/ CONF98 water EM64L-G16RevC.01 26-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0993,1.8814,.8091;-.4749,2.3533,.2029;-1.9801,1.6286,.3796;1.4079,2.4609,-.3377;-3.338,-1.4171,-.5705;-3.3947,-1.6616,-1.5027;.3034,-.2609,1.316;-.3308,.6127,1.1623;-2.4601,-1.7202,-.2801;.2929,-.6378,2.2045;.6348,2.9752,-.6859;.4979,2.6553,-1.5876;2.4834,1.4512,.5863;1.7849,.8859,.969;2.9918,.8303,.0267;-3.2586,1.2823,-.3354;-4.0177,1.5536,.1967;-3.3247,.2983,-.4231;3.6764,-.6683,-.8456;2.9439,-1.239,-.5567;3.5588,-.5802,-1.7997;.2498,-1.2628,.2669;1.4391,-2.0562,.237;-.8477,-2.1592,.4511;.1082,-.602,-.9657; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5075238/Gau-15817.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5075238/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF98 #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 7H2O-BF3/ CONF98 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 (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 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 15 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 24 12 14 15 19 17 18 20 21 23 23 24 25 0.99 1.012 1.5248 1.5518 1.5052 0.9917 1.7407 0.9654 0.973 1.7218 1.0905 0.9652 1.4516 1.8242 0.9665 0.9767 0.9784 1.8642 0.9659 0.9901 0.9725 0.9654 1.8874 1.4299 1.429 1.4057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 15 15 20 7 7 7 23 23 24 20 9 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 114.0943 102.7428 109.2137 105.2007 109.5977 106.1317 115.8589 115.445 113.2912 98.5388 107.475 105.4466 95.8489 112.679 103.1992 109.9546 109.1146 105.9808 93.2182 110.1352 104.7891 111.5523 111.6007 108.2376 107.061 109.0436 109.3037 115.5729 118.439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 11 1 5 13 5 19 1 1 11 1 5 13 5 19 2 3 4 8 9 15 18 20 2 3 4 8 9 15 18 20 11 16 13 7 24 19 16 23 11 16 13 7 24 19 16 23 14 22 5 4 1 5 7 2 14 22 5 4 1 5 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.1211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0769 170.7779 173.3357 175.0472 168.9923 176.8746 170.6617 179.6325 183.5302 191.2322 182.4774 174.6853 189.3522 178.668 187.0684 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 18 2 2 12 12 8 8 8 10 10 10 4 4 14 14 15 21 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 13 13 19 19 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 24 24 13 13 13 13 22 22 22 22 22 22 19 19 19 19 23 23 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 14 15 14 15 23 24 25 23 24 25 20 21 20 21 22 22 20 20 20 9 9 9 141.6662 -79.7776 -97.9803 40.5759 -137.2723 -28.9014 -20.4857 87.8853 -130.7419 112.6233 115.69 -0.9448 -121.2983 120.4277 -8.7141 -126.9881 84.473 -32.2464 14.5621 119.9494 -93.9749 11.4123 156.0374 -84.2497 36.0695 -67.0186 52.6943 173.0134 -92.84 12.4986 5.4642 110.8028 37.0926 -72.7396 -77.4056 160.234 42.0862 88.6638 -149.0061 -31.0279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 798.3565169850 25 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= 326 RedAO= T EigKep= 2.19D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 35 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00149 0.00222 0.00305 0.00357 0.00400 0.00525 0.00773 0.01023 0.01294 0.01471 0.01733 0.01942 0.01955 0.02295 0.02327 0.02591 0.03084 0.03211 0.03502 0.03857 0.03983 0.04552 0.04848 0.05099 0.05184 0.05463 0.05892 0.06048 0.06224 0.06475 0.06825 0.07380 0.07720 0.07967 0.08082 0.08491 0.09150 0.09885 0.10220 0.10733 0.11019 0.11305 0.11567 0.12374 0.12639 0.13251 0.14019 0.15224 0.18657 0.19284 0.28441 0.34993 0.39255 0.41367 0.44021 0.46177 0.47872 0.48380 0.49486 0.51691 0.52541 0.52701 0.53140 0.54097 0.54277 0.54362 0.54603 0.56254 -5.07924113e-08 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 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 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 1.93502 1.94768 1.91855 2.93302 2.86084 1.87215 3.29420 1.82501 1.83940 3.26673 2.97436 1.82400 2.74467 3.45528 1.82545 1.84534 1.85024 3.51742 1.82552 1.87033 1.83714 1.82436 3.56803 2.69781 2.70196 2.65610 1.90940 1.84310 1.89119 1.83000 1.90782 1.83076 2.02208 2.01119 1.97491 1.73228 1.91646 1.84489 1.68474 1.96084 1.80203 1.92926 1.90928 1.84721 1.62773 1.92220 1.82966 1.94688 1.94557 1.88885 1.87195 1.90297 1.90709 1.99697 2.02031 2.99842 3.14618 2.99423 3.00661 3.06500 2.96692 3.09545 2.96682 3.17962 3.15216 3.34763 3.17455 3.12214 3.30476 3.12772 3.31029 2.43607 -1.44436 -1.83233 0.57042 -2.29061 -0.37850 -0.26758 1.64452 -2.25619 1.99689 2.02673 -0.00337 -2.00936 2.19752 -0.06236 -2.13866 1.34634 -0.65514 0.16167 2.00718 -1.78643 0.05908 2.70501 -1.48605 0.61163 -1.19504 0.89708 2.99476 -1.68111 0.15998 0.05261 1.89369 0.73680 -1.17384 -1.42135 2.72681 0.66370 1.62619 -2.52115 -0.46071 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00005 0.00014 -0.00000 -0.00004 0.00018 0.00000 -0.00001 -0.00022 -0.00027 -0.00000 -0.00005 0.00015 -0.00000 0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00000 0.00001 -0.00009 -0.00007 0.00003 0.00005 0.00018 0.00006 0.00008 0.00000 -0.00009 0.00034 -0.00006 -0.00006 0.00003 0.00020 -0.00009 0.00004 0.00009 0.00009 0.00001 -0.00023 -0.00004 0.00004 0.00014 0.00059 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00037 0.00015 -0.00008 -0.00006 -0.00018 0.00004 -0.00026 0.00008 -0.00008 -0.00036 0.00010 -0.00016 0.00011 -0.00009 -0.00002 0.00010 -0.00016 -0.00007 -0.00013 -0.00021 0.00016 0.00008 0.00004 0.00016 0.00027 0.00039 0.00049 0.00064 0.00026 0.00042 -0.00055 -0.00031 -0.00045 -0.00021 0.00060 0.00059 -0.00036 -0.00032 -0.00032 -0.00028 -0.00015 -0.00015 -0.00019 -0.00026 -0.00026 -0.00031 -0.00014 -0.00004 -0.00000 0.00010 -0.00013 -0.00075 0.00011 0.00009 0.00014 -0.00034 -0.00032 -0.00032 -0.00001 0.00003 -0.00001 -0.00004 -0.00006 -0.00001 0.00013 -0.00000 0.00001 0.00018 -0.00003 0.00001 0.00006 -0.00019 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00010 0.00001 0.00002 -0.00002 -0.00007 0.00002 0.00002 0.00000 0.00002 0.00008 0.00004 0.00005 -0.00013 -0.00000 -0.00002 -0.00001 0.00010 -0.00001 0.00001 0.00002 -0.00007 0.00001 -0.00003 0.00011 0.00004 0.00002 -0.00004 -0.00000 0.00001 -0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00010 -0.00003 0.00005 -0.00002 0.00003 -0.00009 0.00007 0.00003 0.00019 0.00006 0.00009 0.00009 0.00013 0.00012 0.00001 0.00023 0.00010 0.00015 0.00002 0.00009 0.00008 0.00010 0.00009 -0.00002 -0.00005 0.00001 -0.00003 -0.00006 -0.00001 -0.00001 0.00005 -0.00000 -0.00004 -0.00003 0.00003 0.00001 0.00006 -0.00002 -0.00002 -0.00002 -0.00004 -0.00005 -0.00004 0.00001 0.00006 0.00012 0.00017 -0.00008 -0.00021 -0.00006 -0.00003 -0.00006 0.00005 0.00006 0.00007 -0.00003 0.00003 0.00004 0.00009 -0.00006 -0.00005 0.00031 -0.00000 -0.00000 -0.00004 -0.00030 0.00000 0.00001 -0.00005 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00019 -0.00006 0.00005 0.00003 0.00010 0.00008 0.00010 0.00001 -0.00007 0.00042 -0.00001 -0.00001 -0.00009 0.00020 -0.00011 0.00004 0.00019 0.00008 0.00002 -0.00021 -0.00011 0.00005 0.00011 0.00071 0.00003 0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00034 0.00013 -0.00006 0.00004 -0.00022 0.00009 -0.00028 0.00011 -0.00018 -0.00029 0.00013 0.00003 0.00017 0.00000 0.00007 0.00023 -0.00004 -0.00006 0.00010 -0.00011 0.00031 0.00010 0.00013 0.00024 0.00036 0.00048 0.00047 0.00059 0.00027 0.00039 -0.00061 -0.00031 -0.00045 -0.00016 0.00060 0.00055 -0.00039 -0.00029 -0.00031 -0.00022 -0.00016 -0.00017 -0.00021 -0.00030 -0.00031 -0.00035 -0.00013 0.00002 0.00012 0.00027 -0.00021 -0.00095 0.00005 0.00007 0.00008 -0.00029 -0.00026 -0.00025 1.93499 1.94772 1.91859 2.93311 2.86078 1.87210 3.29451 1.82501 1.83940 3.26669 2.97405 1.82400 2.74468 3.45524 1.82545 1.84534 1.85023 3.51744 1.82552 1.87032 1.83714 1.82436 3.56784 2.69775 2.70201 2.65613 1.90950 1.84318 1.89130 1.83001 1.90775 1.83118 2.02207 2.01118 1.97482 1.73248 1.91635 1.84493 1.68493 1.96092 1.80205 1.92905 1.90917 1.84726 1.62785 1.92291 1.82969 1.94692 1.94554 1.88885 1.87194 1.90299 1.90707 1.99730 2.02044 2.99836 3.14622 2.99401 3.00670 3.06472 2.96703 3.09528 2.96653 3.17976 3.15219 3.34780 3.17455 3.12221 3.30498 3.12767 3.31023 2.43617 -1.44447 -1.83202 0.57052 -2.29048 -0.37825 -0.26722 1.64500 -2.25572 1.99748 2.02700 -0.00298 -2.00997 2.19721 -0.06281 -2.13882 1.34694 -0.65459 0.16129 2.00689 -1.78674 0.05886 2.70485 -1.48622 0.61142 -1.19534 0.89678 2.99441 -1.68124 0.16000 0.05272 1.89396 0.73659 -1.17479 -1.42130 2.72688 0.66378 1.62590 -2.52141 -0.46097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.001647 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.486372e-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 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 15 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 24 12 14 15 19 17 18 20 21 23 23 24 25 1.024 1.0307 1.0153 1.5521 1.5139 0.9907 1.7432 0.9658 0.9734 1.7287 1.574 0.9652 1.4524 1.8285 0.966 0.9765 0.9791 1.8613 0.966 0.9897 0.9722 0.9654 1.8881 1.4276 1.4298 1.4055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 15 15 20 7 7 7 23 23 24 20 9 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 109.4006 105.6019 108.3573 104.8514 109.3102 104.895 115.8567 115.2328 113.1539 99.2526 109.805 105.7046 96.5288 112.3477 103.2486 110.5386 109.3936 105.8376 93.2621 110.1341 104.8315 111.5481 111.4731 108.2232 107.2549 109.0323 109.2683 114.4177 115.7552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 1 5 13 5 19 1 1 11 1 5 13 5 2 3 4 8 9 15 18 20 2 3 4 8 9 15 18 11 16 13 7 24 19 16 23 11 16 13 7 24 19 16 14 22 5 4 1 5 7 2 14 22 5 4 1 5 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.7965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2628 171.5567 172.2661 175.6115 169.992 177.3564 169.9865 182.179 180.6053 191.805 181.8885 178.8857 189.3486 179.2049 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 18 2 2 12 12 8 8 8 10 10 10 4 4 14 14 15 21 7 24 25 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 13 13 19 19 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 24 24 13 13 13 13 22 22 22 22 22 22 19 19 19 19 23 23 23 23 23 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 14 15 14 15 23 24 25 23 24 25 20 21 20 21 22 22 20 20 20 9 9 139.5767 -82.7558 -104.9848 32.6827 -131.242 -21.6864 -15.3314 94.2243 -129.2704 114.4136 116.1232 -0.1929 -115.128 125.9088 -3.573 -122.5362 77.1396 -37.5367 9.2633 115.0032 -102.355 3.385 154.9857 -85.1444 35.0436 -68.4708 51.3992 171.5871 -96.3204 9.1662 3.0141 108.5007 42.2153 -67.2559 -81.4371 156.2346 38.027 93.1737 -144.4514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0252124680 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0993,1.8814,.8091;-.4749,2.3533,.2029;-1.9801,1.6286,.3796;1.4079,2.461,-.3377;-3.338,-1.4171,-.5704;-3.3947,-1.6616,-1.5027;.3034,-.2609,1.316;-.3308,.6127,1.1623;-2.4601,-1.7202,-.2801;.2929,-.6378,2.2045;.6348,2.9753,-.6859;.4978,2.6552,-1.5875;2.4834,1.4512,.5863;1.7849,.8858,.969;2.9918,.8302,.0267;-3.2586,1.2823,-.3354;-4.0177,1.5536,.1967;-3.3247,.2983,-.4231;3.6764,-.6683,-.8456;2.9439,-1.239,-.5567;3.5588,-.5802,-1.7997;.2498,-1.2628,.2669;1.4391,-2.0562,.237;-.8477,-2.1592,.4511;.1082,-.602,-.9657; 0.000000 0.990000 0.000000 1.012020 1.679975 0.000000 2.817262 1.961768 3.561741 0.000000 4.218426 4.797052 3.467385 6.133239 0.000000 4.813095 5.249171 4.045909 6.435595 0.965414 0.000000 2.610447 2.946046 3.108339 3.370936 4.260892 4.856187 0.000000 1.524790 1.992742 2.089217 2.947739 4.020669 4.654242 1.090500 0.000000 4.001238 4.557211 3.446750 5.696199 0.973015 1.539930 3.509167 3.472346 0.000000 3.198759 3.680072 3.692342 4.160343 4.635829 5.328171 0.965212 1.743270 3.863176 0.000000 2.537459 1.551826 3.128397 0.991658 5.923615 6.197101 3.819742 3.151205 5.638304 4.639594 0.000000 2.982198 2.059839 3.326293 1.558186 5.686139 5.813264 4.119756 3.524263 5.440901 5.026521 0.966458 0.000000 3.615309 3.116428 4.471820 1.740737 6.591927 6.971711 2.866358 2.992423 5.936893 3.432315 2.712673 3.180835 0.000000 3.055421 2.801263 3.882608 2.081000 5.823875 6.279061 1.905348 2.142049 5.135381 2.464603 2.902947 3.364979 0.976674 0.000000 4.295835 3.790578 5.047955 2.302334 6.743362 7.023872 3.174933 3.518060 6.026781 3.765926 3.265601 3.486541 0.978388 1.532162 0.000000 2.516151 3.030781 1.505162 4.812959 2.710828 3.169826 4.218584 3.356061 3.107363 4.769780 4.259934 4.190852 5.817885 5.224476 6.277100 0.000000 2.999953 3.632020 2.047178 5.526856 3.142550 3.689635 4.818495 3.925693 3.656657 5.235947 4.944324 4.978718 6.513593 5.891792 7.048790 0.965950 0.000000 2.996136 3.568827 2.054718 5.204005 1.721813 2.238695 4.062088 3.402318 2.200540 4.568108 4.786743 4.639305 6.006831 5.328359 6.354789 0.990120 1.562057 0.000000 5.661011 5.240525 6.226872 3.898297 7.059648 7.170714 4.026843 4.661655 6.251701 4.555479 4.748967 4.658345 2.822410 3.047264 1.864202 7.222156 8.076122 7.080212 0.000000 5.286802 5.016974 5.774607 4.012137 6.284394 6.422653 3.381678 4.136183 5.432430 3.874767 4.807154 4.712862 2.959054 2.861142 2.150490 6.698985 7.538604 6.455753 0.972521 0.000000 5.879023 5.374563 6.348823 4.001513 7.055253 7.043288 4.517367 5.032457 6.311562 5.167504 4.736127 4.458928 3.312993 3.600175 2.376207 7.217255 8.120456 7.074551 0.965422 1.535306 0.000000 3.464183 3.688624 3.653187 3.946292 3.687434 4.070940 1.451646 2.157948 2.802175 2.036406 4.360899 4.341861 3.529420 2.732455 3.457893 4.375983 5.113628 3.961132 3.651412 2.817252 3.960552 0.000000 4.719755 4.807154 5.028861 4.553709 4.886785 5.152393 2.382666 3.333515 3.947675 2.682725 5.178271 5.139341 3.676237 3.051447 3.284338 5.791493 6.542889 5.354760 2.846750 1.887378 3.289358 1.429946 0.000000 4.064292 4.534742 3.954148 5.201521 2.792140 3.248417 2.382539 2.908045 1.824160 2.586493 5.463842 5.398686 4.914194 4.058468 4.884507 4.274975 4.888681 3.597175 4.936782 4.029682 5.193873 1.428962 2.299057 0.000000 3.282586 3.231030 3.338651 3.386039 3.563231 3.698779 2.315293 2.489361 2.883843 3.175810 3.626613 3.338887 3.502284 2.961110 3.369168 3.909325 4.798008 3.590245 3.570918 2.935011 3.550010 1.405723 2.309232 2.312154 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0979,1.8817,.8232;-.4739,2.3557,.2182;-1.9798,1.6321,.3941;1.408,2.4634,-.3252;-3.3434,-1.4072,-.5682;-3.402,-1.6471,-1.5015;.3029,-.2649,1.3173;-.3305,.6103,1.169;-2.4654,-1.7128,-.2809;.2934,-.6461,2.204;.635,2.9804,-.6696;.4961,2.6649,-1.5725;2.4838,1.4478,.592;1.7853,.8816,.9732;2.9904,.8289,.0285;-3.2599,1.291,-.3204;-4.0178,1.5607,.2144;-3.3276,.3075,-.4126;3.6716,-.6664,-.8521;2.9387,-1.2375,-.5647;3.5523,-.5735,-1.8056;.2461,-1.2617,.2635;1.4342,-2.0565,.2277;-.8523,-2.1575,.4454;.1032,-.5947,-.9657; 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0.000000 1.023970 0.000000 1.030670 1.676879 0.000000 2.848500 1.971019 3.551427 0.000000 4.255903 4.841444 3.490681 6.153716 0.000000 4.811548 5.241285 4.034072 6.375558 0.965754 0.000000 2.583268 2.951618 3.092196 3.385541 4.282162 4.797932 0.000000 1.015253 1.624331 1.658953 2.881598 4.044407 4.621451 1.573963 0.000000 4.016618 4.605548 3.450043 5.743616 0.973368 1.536884 3.518644 3.585741 0.000000 3.159010 3.673444 3.690200 4.157647 4.692706 5.310588 0.965217 2.175805 3.888835 0.000000 2.569299 1.552085 3.128581 0.990697 5.992376 6.209471 3.840792 2.939920 5.732803 4.635480 0.000000 3.061174 2.087603 3.358324 1.559709 5.835443 5.906059 4.243683 3.418324 5.645928 5.128614 0.965989 0.000000 3.646233 3.139128 4.464076 1.743216 6.555070 6.824931 2.862178 3.186129 5.914464 3.428068 2.714089 3.199796 0.000000 3.079521 2.827665 3.882538 2.092722 5.807865 6.160493 1.901595 2.425569 5.123056 2.459643 2.914932 3.430362 0.976513 0.000000 4.293193 3.782316 4.986948 2.301170 6.635898 6.791798 3.170897 3.754241 5.953609 3.778050 3.263519 3.500223 0.979106 1.533122 0.000000 2.544522 3.036940 1.513890 4.797031 2.717686 3.172250 4.207670 3.025527 3.099482 4.784445 4.271574 4.223829 5.787711 5.209625 6.176509 0.000000 3.023331 3.636510 2.061853 5.519719 3.141288 3.703264 4.820011 3.578594 3.627700 5.265874 4.947355 4.989232 6.513096 5.903699 6.978660 0.966025 0.000000 3.023352 3.585622 2.065554 5.194623 1.728680 2.241684 4.056974 3.199983 2.191077 4.594591 4.815600 4.715764 5.965425 5.305220 6.241279 0.989737 1.560336 0.000000 5.628305 5.208956 6.112559 3.899592 6.859291 6.821290 4.041940 4.971234 6.115913 4.608209 4.751377 4.686735 2.822208 3.055837 1.861340 7.038732 7.921470 6.879321 0.000000 5.264342 5.007667 5.679364 4.040426 6.102972 6.099220 3.406669 4.505112 5.306918 3.934763 4.843008 4.806680 2.963120 2.874006 2.148407 6.540807 7.405380 6.278507 0.972175 0.000000 5.806274 5.305863 6.175347 3.996306 6.788037 6.625796 4.508785 5.253706 6.132226 5.195044 4.729439 4.470544 3.311086 3.597639 2.373541 6.959631 7.885234 6.800250 0.965410 1.535459 0.000000 3.450108 3.720009 3.614675 4.005611 3.639241 3.941748 1.452416 2.556550 2.767604 2.035588 4.447996 4.552249 3.520158 2.721581 3.434654 4.321302 5.061028 3.899648 3.627787 2.798509 3.928622 0.000000 4.698987 4.821775 4.982245 4.590359 4.818991 4.984217 2.381329 3.771902 3.903215 2.690340 5.242686 5.322985 3.636369 3.012396 3.245487 5.723470 6.484269 5.279141 2.841783 1.888118 3.303818 1.427618 0.000000 4.053315 4.578863 3.941250 5.268824 2.799844 3.214369 2.382075 3.237651 1.828456 2.575314 5.566535 5.638290 4.906997 4.049249 4.862095 4.260516 4.858664 3.584492 4.909848 4.005748 5.157042 1.429813 2.300741 0.000000 3.280535 3.278796 3.261154 3.491940 3.416196 3.462226 2.315573 2.695494 2.790013 3.173919 3.772232 3.607518 3.518439 2.973716 3.347806 3.782459 4.672607 3.439452 3.500861 2.869237 3.461654 1.405549 2.307024 2.312203 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0456,1.9031,.8671;-.3989,2.4007,.2485;-1.9043,1.6687,.3476;1.4975,2.4694,-.2845;-3.2981,-1.3684,-.6613;-3.2207,-1.6144,-1.5919;.3074,-.2425,1.356;-.5754,1.0379,1.1146;-2.4726,-1.6811,-.2511;.2979,-.5974,2.2535;.748,3.0507,-.5707;.6215,2.8703,-1.5112;2.5439,1.3489,.5452;1.8347,.8168,.9543;2.9734,.7173,-.0674;-3.1615,1.3357,-.4273;-3.9455,1.6195,.0606;-3.2409,.3534,-.5184;3.5256,-.7767,-1.0305;2.8047,-1.3323,-.6889;3.3253,-.6606,-1.9677;.2008,-1.2697,.3346;1.3725,-2.0838,.2853;-.9088,-2.1377,.579;.0297,-.637,-.9088; 0.7714314 0.5508820 0.3793890 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.72D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -1.38866040e+00 -7.69864057e-01 -1.24022685e-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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.005262124 -0.024785685 0.025369130 -0.005111423 0.000154067 -0.006149598 0.012217802 0.005505250 -0.002234392 -0.001861892 0.001290924 -0.001471297 0.000196517 -0.000573253 0.000236153 0.000052142 -0.000179158 -0.000185802 -0.004602986 0.017805377 0.002045587 -0.005657178 0.004899605 0.001045429 -0.000872246 0.000113776 -0.000446975 -0.002864956 0.004313752 0.009170829 0.010035268 0.003725038 -0.006150716 0.000578228 0.000279878 0.000545278 -0.003022794 -0.002344536 0.002285474 0.008207633 0.004674000 -0.001603537 0.000304184 -0.000727423 -0.000527769 -0.009865404 -0.003545383 -0.003930352 -0.000364010 -0.000629316 -0.000609395 -0.000559329 0.001545553 0.000215411 -0.000749652 -0.000161625 0.000541804 0.001110812 0.000597536 -0.000639894 -0.000042461 -0.000068428 -0.000080222 -0.000806189 -0.027415864 -0.034563778 -0.007401157 0.009084840 0.005931432 0.005460934 0.006727333 0.002787295 0.000356032 -0.000286257 0.008419906 0.034563778 0.007936646 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.072996928321 -860.072997353713 -0.000000425392 -860.072997354525 -0.000000000812 -860.072997358278 -0.000000003754 -860.072997358429 -0.000000000150 -860.072997358 5 8.572721764833e+02 -3.636958601746e+03 1.120860283204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415343780 LenY= 1415229770 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) PT36834.600S Wed Apr 26 08:48:58 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.916895 0.454081 0.496687 0.413916 -0.679799 0.319186 -0.628309 0.521963 0.337079 0.384563 -0.702744 0.307063 -0.773515 0.361686 0.412481 -0.770187 0.332406 0.456371 -0.655322 0.319240 0.311300 0.937855 -0.425498 -0.397139 -0.416469 -0.00000 -24.64741 -24.64527 -24.64133 -19.17568 -19.13698 -19.13499 -19.13367 -19.13113 -19.13027 -19.11793 -6.85784 -1.19966 -1.15647 -1.15477 -1.08038 -1.03006 -1.02436 -1.01929 -1.01662 -1.01435 -0.99964 -0.58025 -0.57888 -0.57249 -0.54776 -0.54368 -0.54190 -0.53764 -0.52728 -0.51954 -0.50356 -0.49586 -0.44831 -0.43272 -0.42601 -0.41997 -0.41803 -0.40628 -0.40548 -0.40133 -0.39186 -0.38428 -0.38363 -0.37213 -0.36551 -0.34243 -0.33509 -0.33189 -0.33033 -0.32599 -0.31886 -0.00629 0.01804 0.02492 0.02768 0.06359 0.06986 0.08678 0.09228 0.10157 0.11059 0.12454 0.12697 0.13597 0.14097 0.14877 0.15251 0.15574 0.16144 0.16913 0.17207 0.17465 0.18003 0.18691 0.19514 0.20280 0.20674 0.21685 0.21974 0.23108 0.23425 0.24239 0.25000 0.25213 0.25517 0.25931 0.26393 0.27329 0.27719 0.28402 0.28552 0.28942 0.29513 0.30203 0.30522 0.30979 0.31453 0.32771 0.34583 0.35013 0.36100 0.36906 0.37073 0.38056 0.39181 0.42478 0.44050 0.46384 0.47217 0.48155 0.48910 0.50040 0.50865 0.51307 0.51833 0.53014 0.54015 0.54372 0.55486 0.56867 0.59057 0.59844 0.61115 0.61337 0.62674 0.63294 0.65438 0.65616 0.66940 0.69281 0.77180 0.93109 0.93538 0.94631 0.95543 0.96472 0.97712 0.98274 0.98985 0.99709 1.00442 1.00582 1.01805 1.03122 1.03707 1.06746 1.07472 1.09016 1.09646 1.11677 1.12942 1.13263 1.14203 1.18983 1.20588 1.22294 1.23304 1.25266 1.26318 1.27191 1.30112 1.30491 1.32532 1.33116 1.35297 1.35798 1.36421 1.36932 1.37361 1.38501 1.38759 1.39674 1.42063 1.43382 1.43657 1.45229 1.45767 1.46720 1.48046 1.48974 1.50586 1.53428 1.54181 1.56188 1.58800 1.59222 1.60448 1.61621 1.64016 1.66146 1.66577 1.69451 1.70629 1.72500 1.73701 1.76216 1.78544 1.80848 1.84847 1.89253 1.92837 2.00433 2.01069 2.01710 2.02825 2.03252 2.06985 2.10410 2.12019 2.19249 2.21736 2.24732 2.27015 2.28666 2.30816 2.34876 2.36575 2.37219 2.42615 2.43625 2.49053 2.56968 2.57965 2.62997 2.65116 2.66319 2.68729 2.71100 2.71367 2.73792 2.74882 2.78106 2.79385 2.82882 2.86459 3.08240 3.08953 3.09276 3.10618 3.11267 3.12272 3.13023 3.15055 3.15823 3.16033 3.18491 3.21406 3.21545 3.27293 3.28732 3.30231 3.31569 3.32012 3.33179 3.36848 3.51335 3.51911 3.67154 3.68500 3.69622 3.72308 3.72530 3.78126 3.80363 3.81782 3.82506 3.83158 3.85407 3.86745 3.87433 3.88178 3.89389 3.89860 3.90408 3.91213 3.92342 3.94743 3.95928 3.97040 4.09468 4.22090 4.24370 4.36188 4.63966 4.66076 4.96574 4.98430 5.00307 5.01237 5.03636 5.07632 5.14778 5.31694 5.36325 5.37008 5.39418 5.39627 5.46364 5.55727 5.62771 5.63559 5.64972 5.65175 5.71836 5.74495 5.77826 6.33183 6.34615 6.37710 6.40089 6.44453 6.48491 6.48810 6.58787 6.66616 14.54642 49.86616 49.88506 49.88579 49.90046 49.91932 49.93497 49.97630 66.82678 66.84596 66.85889 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.699983 0.508778 0.545028 0.422791 -0.671702 0.313212 -0.810221 0.482953 0.337761 0.345482 -0.711371 0.316549 -0.778783 0.364699 0.410662 -0.770510 0.337545 0.457362 -0.655115 0.320549 0.309201 0.930562 -0.446556 -0.432000 -0.426893 -0.00000 -2.32079398e+00 1.09159729e+00 -6.38736438e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8989 2.7746 -1.6235 6.7179 -76.3528 -83.5830 -53.8342 -6.9030 -5.7390 -0.6058 -5.0961 -12.3263 17.4225 -6.9030 -5.7390 -0.6058 -112.2209 -15.8952 -9.8558 -26.6610 24.8170 -21.0163 7.2408 -10.0508 -21.7934 -22.4886 -2019.4359 -1389.3787 -217.6252 -129.6721 -49.2149 -56.4675 -3.0578 -20.6550 -17.9328 -539.9440 -297.1397 -220.5316 31.9756 -4.6651 20.7819 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0729974 8.269E-9 1.143E-5 -3.5343973,-9.4151661,12.9495633,-5.0091293,-4.251217,-0.4815007 C01 [X(B1F3H14O7)] -2.346204 1.0324128 -0.6442857 0.000023590 0.000000986 -0.000002730 -0.000011811 -0.000000478 -0.000016852 -0.000021621 -0.000002299 -0.000017022 -0.000003383 0.000016062 -0.000012356 0.000008653 0.000008455 0.000000359 0.000001340 -0.000002774 0.000000975 -0.000014277 0.000045726 0.000013523 0.000007405 0.000005742 0.000003229 0.000006668 -0.000018311 0.000005206 -0.000006775 -0.000010943 -0.000000212 0.000009849 -0.000011565 -0.000002400 -0.000000510 -0.000004442 -0.000003739 0.000000319 -0.000021141 -0.000000982 0.000004443 0.000001577 0.000005745 -0.000003161 0.000008297 0.000019364 -0.000006926 -0.000000267 -0.000013106 0.000003739 0.000007008 -0.000012913 0.000003588 0.000006315 -0.000011897 -0.000018531 0.000005637 -0.000004312 0.000002195 -0.000002245 0.000018562 0.000017021 -0.000018546 0.000015926 0.000009861 -0.000010100 0.000002134 0.000004804 0.000000853 0.000004248 -0.000021521 -0.000004359 0.000008045 0.000005040 0.000000812 0.000001205 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.088,1.8588,.8788;-.4532,2.3699,.2589;-1.9404,1.6018,.3594;1.4414,2.483,-.2729;-3.2588,-1.4719,-.6399;-3.1746,-1.7192,-1.5697;.3165,-.2514,1.3761;-.5972,1.0063,1.1297;-2.4263,-1.763,-.228;.3148,-.6033,2.2749;.6782,3.0449,-.5616;.5569,2.8582,-1.5016;2.5141,1.3914,.5615;1.8178,.8435,.972;2.9595,.7683,-.0485;-3.1884,1.2355,-.4152;-3.9795,1.5017,.0711;-3.2437,.2512,-.503;3.5488,-.7151,-1.0061;2.8413,-1.287,-.6631;3.3464,-.6071,-1.9438;.2358,-1.2844,.3582;1.4271,-2.0698,.3127;-.8524,-2.1784,.6048;.0503,-.6604,-.8875; Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization 7H2O-BF3/ CONF98 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.088,1.8588,.8788;-.4532,2.3699,.259;-1.9404,1.6018,.3594;1.4414,2.483,-.2729;-3.2588,-1.4719,-.6399;-3.1746,-1.7192,-1.5697;.3165,-.2514,1.3761;-.5972,1.0063,1.1297;-2.4263,-1.763,-.228;.3148,-.6033,2.2749;.6782,3.0449,-.5616;.5569,2.8582,-1.5016;2.5141,1.3914,.5615;1.8178,.8435,.972;2.9595,.7683,-.0485;-3.1884,1.2355,-.4152;-3.9795,1.5017,.0711;-3.2437,.2512,-.503;3.5488,-.7151,-1.0061;2.8413,-1.287,-.6631;3.3464,-.6071,-1.9438;.2358,-1.2844,.3582;1.4271,-2.0698,.3127;-.8524,-2.1784,.6048;.0503,-.6604,-.8875; Optimization 7H2O-BF3/ CONF98 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF98/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 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 15 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 24 12 14 15 19 17 18 20 21 23 23 24 25 1.024 1.0307 1.0153 1.5521 1.5139 0.9907 1.7432 0.9658 0.9734 1.7287 1.574 0.9652 1.4524 1.8285 0.966 0.9765 0.9791 1.8613 0.966 0.9897 0.9722 0.9654 1.8881 1.4276 1.4298 1.4055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 15 15 20 7 7 7 23 23 24 20 9 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 109.4006 105.6019 108.3573 104.8514 109.3102 104.895 115.8567 115.2328 113.1539 99.2526 109.805 105.7046 96.5288 112.3477 103.2486 110.5386 109.3936 105.8376 93.2621 110.1341 104.8315 111.5481 111.4731 108.2232 107.2549 109.0323 109.2683 114.4177 115.7552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 11 1 5 13 5 19 1 1 11 1 5 13 5 19 2 3 4 8 9 15 18 20 2 3 4 8 9 15 18 20 11 16 13 7 24 19 16 23 11 16 13 7 24 19 16 23 14 22 5 4 1 5 7 2 14 22 5 4 1 5 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.7965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2628 171.5567 172.2661 175.6115 169.992 177.3564 169.9865 182.179 180.6053 191.805 181.8885 178.8857 189.3486 179.2049 189.6654 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 18 2 2 12 12 8 8 8 10 10 10 4 4 14 14 15 21 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 13 13 19 19 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00107 0.00117 0.00207 0.00237 0.00282 0.00318 0.00438 0.00463 0.00562 0.00638 0.00719 0.00779 0.00901 0.00988 0.01050 0.01072 0.01164 0.01170 0.01224 0.01366 0.01417 0.01511 0.01567 0.01748 0.01811 0.02045 0.02307 0.02397 0.02428 0.02649 0.02843 0.02935 0.03299 0.03411 0.03572 0.04064 0.05339 0.05884 0.06071 0.06461 0.06760 0.06806 0.07070 0.07487 0.07747 0.08930 0.09986 0.11280 0.14050 0.14624 0.22285 0.25027 0.25298 0.33998 0.35284 0.36517 0.37986 0.43187 0.43712 0.46264 0.47134 0.49113 0.50276 0.52388 0.52399 0.52519 0.52552 0.52633 Angle between quadratic step and forces= 62.45 degrees. 1 2 0.00077414 0.00000095 0.00000105 0.00000017 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 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 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 1.93502 1.94768 1.91855 2.93302 2.86084 1.87215 3.29420 1.82501 1.83940 3.26673 2.97436 1.82400 2.74467 3.45528 1.82545 1.84534 1.85024 3.51742 1.82552 1.87033 1.83714 1.82436 3.56803 2.69781 2.70196 2.65610 1.90940 1.84310 1.89119 1.83000 1.90782 1.83076 2.02208 2.01119 1.97491 1.73228 1.91646 1.84489 1.68474 1.96084 1.80203 1.92926 1.90928 1.84721 1.62773 1.92220 1.82966 1.94688 1.94557 1.88885 1.87195 1.90297 1.90709 1.99697 2.02031 2.99842 3.14618 2.99423 3.00661 3.06500 2.96692 3.09545 2.96682 3.17962 3.15216 3.34763 3.17455 3.12214 3.30476 3.12772 3.31029 2.43607 -1.44436 -1.83233 0.57042 -2.29061 -0.37850 -0.26758 1.64452 -2.25619 1.99689 2.02673 -0.00337 -2.00936 2.19752 -0.06236 -2.13866 1.34634 -0.65514 0.16167 2.00718 -1.78643 0.05908 2.70501 -1.48605 0.61163 -1.19504 0.89708 2.99476 -1.68111 0.15998 0.05261 1.89369 0.73680 -1.17384 -1.42135 2.72681 0.66370 1.62619 -2.52115 -0.46071 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00012 0.00001 0.00009 -0.00026 -0.00007 0.00070 -0.00001 0.00002 -0.00003 -0.00018 0.00001 0.00008 -0.00061 -0.00000 -0.00003 -0.00005 -0.00010 -0.00000 -0.00000 -0.00000 -0.00003 -0.00070 0.00000 0.00007 -0.00002 -0.00010 0.00011 0.00014 0.00004 0.00006 0.00109 0.00036 0.00003 -0.00025 0.00007 -0.00019 0.00003 0.00035 -0.00045 0.00009 -0.00012 -0.00047 0.00006 -0.00008 0.00344 0.00015 0.00003 -0.00006 0.00001 -0.00001 -0.00002 0.00005 0.00021 0.00006 -0.00001 0.00006 -0.00034 0.00019 -0.00083 0.00021 -0.00002 0.00010 0.00019 0.00030 -0.00001 0.00017 0.00019 0.00034 0.00010 0.00050 0.00038 0.00035 0.00037 0.00035 -0.00003 0.00000 0.00021 0.00024 0.00052 0.00072 0.00041 0.00061 -0.00163 -0.00125 -0.00103 -0.00064 0.00163 0.00124 -0.00029 -0.00013 -0.00004 0.00012 -0.00064 -0.00067 -0.00064 -0.00033 -0.00036 -0.00033 -0.00007 0.00039 0.00034 0.00080 0.00017 -0.00348 -0.00049 -0.00044 -0.00047 -0.00040 -0.00040 -0.00041 -0.00005 0.00012 0.00001 0.00009 -0.00026 -0.00007 0.00070 -0.00001 0.00002 -0.00003 -0.00018 0.00001 0.00008 -0.00061 -0.00000 -0.00003 -0.00005 -0.00010 -0.00000 -0.00000 -0.00000 -0.00003 -0.00070 0.00000 0.00007 -0.00002 -0.00010 0.00011 0.00014 0.00004 0.00006 0.00109 0.00036 0.00003 -0.00025 0.00007 -0.00019 0.00003 0.00035 -0.00045 0.00009 -0.00012 -0.00048 0.00006 -0.00008 0.00344 0.00015 0.00003 -0.00006 0.00001 -0.00001 -0.00002 0.00005 0.00021 0.00006 -0.00001 0.00006 -0.00034 0.00019 -0.00083 0.00021 -0.00002 0.00010 0.00019 0.00030 -0.00001 0.00017 0.00019 0.00034 0.00010 0.00050 0.00038 0.00035 0.00037 0.00035 -0.00003 0.00000 0.00021 0.00024 0.00052 0.00072 0.00041 0.00061 -0.00163 -0.00125 -0.00103 -0.00064 0.00163 0.00124 -0.00029 -0.00013 -0.00004 0.00012 -0.00064 -0.00067 -0.00064 -0.00033 -0.00036 -0.00033 -0.00007 0.00039 0.00034 0.00080 0.00017 -0.00348 -0.00049 -0.00044 -0.00047 -0.00040 -0.00040 -0.00041 1.93497 1.94781 1.91856 2.93310 2.86057 1.87207 3.29490 1.82500 1.83942 3.26670 2.97418 1.82401 2.74475 3.45467 1.82545 1.84531 1.85019 3.51733 1.82552 1.87033 1.83714 1.82433 3.56733 2.69781 2.70203 2.65608 1.90930 1.84321 1.89134 1.83004 1.90789 1.83185 2.02244 2.01122 1.97466 1.73235 1.91627 1.84492 1.68509 1.96039 1.80212 1.92914 1.90880 1.84728 1.62765 1.92564 1.82981 1.94692 1.94552 1.88886 1.87194 1.90295 1.90714 1.99717 2.02037 2.99841 3.14624 2.99389 3.00680 3.06417 2.96713 3.09543 2.96693 3.17981 3.15245 3.34762 3.17472 3.12233 3.30510 3.12781 3.31078 2.43645 -1.44401 -1.83196 0.57077 -2.29063 -0.37850 -0.26737 1.64477 -2.25568 1.99761 2.02714 -0.00276 -2.01099 2.19628 -0.06339 -2.13930 1.34797 -0.65390 0.16139 2.00706 -1.78647 0.05920 2.70437 -1.48672 0.61098 -1.19537 0.89673 2.99443 -1.68118 0.16037 0.05294 1.89449 0.73696 -1.17731 -1.42184 2.72637 0.66322 1.62579 -2.52155 -0.46112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.003683 0.000774 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.821417e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 798.7670625686 25 25 25 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) -0.0251863127 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.023970 0.000000 1.030670 1.676879 0.000000 2.848500 1.971019 3.551427 0.000000 4.255903 4.841444 3.490681 6.153716 0.000000 4.811548 5.241285 4.034072 6.375558 0.965754 0.000000 2.583268 2.951618 3.092196 3.385541 4.282162 4.797932 0.000000 1.015253 1.624331 1.658953 2.881598 4.044407 4.621451 1.573963 0.000000 4.016618 4.605548 3.450043 5.743616 0.973368 1.536884 3.518644 3.585741 0.000000 3.159010 3.673444 3.690200 4.157647 4.692706 5.310588 0.965217 2.175805 3.888835 0.000000 2.569299 1.552085 3.128581 0.990697 5.992376 6.209471 3.840792 2.939920 5.732803 4.635480 0.000000 3.061174 2.087603 3.358324 1.559709 5.835443 5.906059 4.243683 3.418324 5.645928 5.128614 0.965989 0.000000 3.646233 3.139128 4.464076 1.743216 6.555070 6.824931 2.862178 3.186129 5.914464 3.428068 2.714089 3.199796 0.000000 3.079521 2.827665 3.882538 2.092722 5.807865 6.160493 1.901595 2.425569 5.123056 2.459643 2.914932 3.430362 0.976513 0.000000 4.293193 3.782316 4.986948 2.301170 6.635898 6.791798 3.170897 3.754241 5.953609 3.778050 3.263519 3.500223 0.979106 1.533122 0.000000 2.544522 3.036940 1.513890 4.797031 2.717686 3.172250 4.207670 3.025527 3.099482 4.784445 4.271574 4.223829 5.787711 5.209625 6.176509 0.000000 3.023331 3.636510 2.061853 5.519719 3.141288 3.703264 4.820011 3.578594 3.627700 5.265874 4.947355 4.989232 6.513096 5.903699 6.978660 0.966025 0.000000 3.023352 3.585622 2.065554 5.194623 1.728680 2.241684 4.056974 3.199983 2.191077 4.594591 4.815600 4.715764 5.965425 5.305220 6.241279 0.989737 1.560336 0.000000 5.628305 5.208956 6.112559 3.899592 6.859291 6.821290 4.041940 4.971234 6.115913 4.608209 4.751377 4.686735 2.822208 3.055837 1.861340 7.038732 7.921470 6.879321 0.000000 5.264342 5.007667 5.679364 4.040426 6.102972 6.099220 3.406669 4.505112 5.306918 3.934763 4.843008 4.806680 2.963120 2.874006 2.148407 6.540807 7.405380 6.278507 0.972175 0.000000 5.806274 5.305863 6.175347 3.996306 6.788037 6.625796 4.508785 5.253706 6.132226 5.195044 4.729439 4.470544 3.311086 3.597639 2.373541 6.959631 7.885234 6.800250 0.965410 1.535459 0.000000 3.450108 3.720009 3.614675 4.005611 3.639241 3.941748 1.452416 2.556550 2.767604 2.035588 4.447996 4.552249 3.520158 2.721581 3.434654 4.321302 5.061028 3.899648 3.627787 2.798509 3.928622 0.000000 4.698987 4.821775 4.982245 4.590359 4.818991 4.984217 2.381329 3.771902 3.903215 2.690340 5.242686 5.322985 3.636369 3.012396 3.245487 5.723470 6.484269 5.279141 2.841783 1.888118 3.303818 1.427618 0.000000 4.053315 4.578863 3.941250 5.268824 2.799844 3.214369 2.382075 3.237651 1.828456 2.575314 5.566535 5.638290 4.906997 4.049249 4.862095 4.260516 4.858664 3.584492 4.909848 4.005748 5.157042 1.429813 2.300741 0.000000 3.280535 3.278796 3.261154 3.491940 3.416196 3.462226 2.315573 2.695494 2.790013 3.173919 3.772232 3.607518 3.518439 2.973716 3.347806 3.782459 4.672607 3.439452 3.500861 2.869237 3.461654 1.405549 2.307024 2.312203 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0456,1.9031,.8671;-.3989,2.4007,.2485;-1.9043,1.6687,.3476;1.4975,2.4694,-.2845;-3.2981,-1.3684,-.6613;-3.2207,-1.6144,-1.5919;.3074,-.2425,1.356;-.5754,1.0379,1.1146;-2.4726,-1.6811,-.2511;.2979,-.5974,2.2535;.748,3.0507,-.5707;.6215,2.8703,-1.5112;2.5439,1.3489,.5452;1.8347,.8168,.9543;2.9734,.7173,-.0674;-3.1615,1.3357,-.4273;-3.9455,1.6195,.0606;-3.2409,.3534,-.5184;3.5256,-.7767,-1.0305;2.8047,-1.3323,-.6889;3.3253,-.6606,-1.9677;.2008,-1.2697,.3346;1.3725,-2.0838,.2853;-.9088,-2.1377,.579;.0297,-.637,-.9088; 0.7714314 0.5508820 0.3793890 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= 326 RedAO= T EigKep= 1.72D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072997358434 -860.072997358 1 8.572722194598e+02 -3.636958594197e+03 1.120860232679e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415343780 LenY= 1415229770 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 75 IRICut= 187 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.48D+01 1.00D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.77D+00 1.46D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.27D-02 1.73D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 6.39D-05 7.23D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.28D-07 4.08D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.74D-10 1.46D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.50D-13 3.77D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.09D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 432 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.927 -0.496 93.542 0.348 -1.657 89.953 89.241 -0.689 87.283 -0.073 -2.074 86.884 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9779.700S Wed Apr 26 09:09:45 2023 -24.64741 -24.64527 -24.64133 -19.17568 -19.13699 -19.13499 -19.13367 -19.13114 -19.13028 -19.11793 -6.85784 -1.19966 -1.15647 -1.15477 -1.08038 -1.03006 -1.02436 -1.01929 -1.01662 -1.01435 -0.99964 -0.58025 -0.57888 -0.57249 -0.54776 -0.54368 -0.54190 -0.53764 -0.52728 -0.51954 -0.50356 -0.49586 -0.44831 -0.43272 -0.42601 -0.41998 -0.41803 -0.40628 -0.40548 -0.40134 -0.39186 -0.38428 -0.38363 -0.37213 -0.36551 -0.34243 -0.33509 -0.33189 -0.33033 -0.32599 -0.31886 -0.00629 0.01804 0.02492 0.02768 0.06359 0.06986 0.08678 0.09228 0.10157 0.11059 0.12454 0.12697 0.13597 0.14097 0.14877 0.15251 0.15574 0.16144 0.16913 0.17207 0.17465 0.18003 0.18691 0.19514 0.20280 0.20674 0.21685 0.21974 0.23108 0.23425 0.24239 0.25000 0.25213 0.25517 0.25931 0.26393 0.27329 0.27719 0.28402 0.28552 0.28942 0.29513 0.30203 0.30522 0.30979 0.31453 0.32771 0.34583 0.35013 0.36100 0.36906 0.37073 0.38056 0.39181 0.42478 0.44050 0.46384 0.47217 0.48155 0.48910 0.50039 0.50865 0.51307 0.51833 0.53014 0.54015 0.54372 0.55486 0.56867 0.59057 0.59844 0.61115 0.61337 0.62674 0.63294 0.65438 0.65616 0.66940 0.69281 0.77180 0.93109 0.93538 0.94631 0.95543 0.96472 0.97712 0.98274 0.98985 0.99709 1.00442 1.00582 1.01805 1.03122 1.03707 1.06746 1.07472 1.09016 1.09646 1.11677 1.12942 1.13263 1.14203 1.18983 1.20588 1.22293 1.23304 1.25266 1.26318 1.27191 1.30112 1.30491 1.32532 1.33116 1.35297 1.35798 1.36421 1.36932 1.37361 1.38501 1.38759 1.39674 1.42063 1.43382 1.43657 1.45229 1.45767 1.46720 1.48046 1.48974 1.50586 1.53428 1.54181 1.56188 1.58800 1.59222 1.60448 1.61621 1.64016 1.66146 1.66577 1.69451 1.70629 1.72500 1.73701 1.76216 1.78544 1.80848 1.84847 1.89253 1.92837 2.00433 2.01069 2.01710 2.02825 2.03252 2.06985 2.10410 2.12019 2.19249 2.21736 2.24732 2.27015 2.28666 2.30816 2.34876 2.36575 2.37219 2.42615 2.43625 2.49053 2.56968 2.57965 2.62997 2.65116 2.66319 2.68729 2.71100 2.71367 2.73792 2.74882 2.78106 2.79385 2.82882 2.86459 3.08240 3.08953 3.09276 3.10618 3.11267 3.12272 3.13023 3.15055 3.15823 3.16033 3.18491 3.21406 3.21545 3.27293 3.28732 3.30231 3.31569 3.32012 3.33179 3.36848 3.51335 3.51911 3.67154 3.68500 3.69622 3.72308 3.72530 3.78126 3.80363 3.81782 3.82506 3.83158 3.85407 3.86745 3.87433 3.88178 3.89389 3.89860 3.90408 3.91213 3.92342 3.94743 3.95928 3.97040 4.09468 4.22090 4.24370 4.36188 4.63966 4.66076 4.96574 4.98430 5.00307 5.01237 5.03636 5.07632 5.14778 5.31694 5.36325 5.37008 5.39418 5.39627 5.46364 5.55727 5.62771 5.63559 5.64972 5.65175 5.71836 5.74495 5.77826 6.33183 6.34615 6.37710 6.40089 6.44453 6.48491 6.48810 6.58787 6.66616 14.54642 49.86616 49.88506 49.88579 49.90046 49.91932 49.93497 49.97630 66.82678 66.84596 66.85889 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.699983 0.508779 0.545028 0.422791 -0.671702 0.313212 -0.810222 0.482953 0.337761 0.345482 -0.711372 0.316549 -0.778784 0.364700 0.410663 -0.770511 0.337546 0.457362 -0.655116 0.320549 0.309201 0.930563 -0.446557 -0.432001 -0.426893 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.836777 -0.020729 -0.464740 0.027969 -0.003421 0.024397 -0.025365 0.930563 -0.446557 -0.432001 -0.426893 0.00000 -2.32079581e+00 1.09159572e+00 -6.38737083e-01 9.59269067e+01 -4.95674367e-01 9.35424658e+01 3.47546517e-01 -1.65673829e+00 8.99525935e+01 -8.6258 -1.9941 0.0005 0.0007 0.0010 13.3954 24.7294 33.2319 43.5444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2158 33.1497 42.9568 49.9701 61.6414 73.6247 76.4948 95.4454 121.5509 135.6634 153.8995 172.9832 184.1972 220.6373 231.7544 237.1746 250.5624 253.6045 285.7039 296.7811 312.5714 320.1275 328.2062 362.4230 368.5964 379.9412 407.2956 459.6070 484.8190 492.7821 500.9370 504.8493 519.7328 576.1743 596.9132 625.2213 695.6540 742.0765 790.6696 832.7647 900.7252 923.8204 943.3573 953.1096 994.4322 1014.5518 1144.9828 1333.9361 1597.6052 1603.9202 1623.1214 1625.9413 1668.5294 1715.7451 1757.0579 2504.0493 2662.0520 2884.0854 3287.6432 3305.2527 3523.5608 3589.2318 3657.3569 3680.7042 3817.4077 3817.9283 3821.8735 3827.5266 3833.2344 5.5769 5.8491 5.3797 8.9545 7.5873 5.8650 8.2050 7.6298 7.0312 5.9154 6.5577 7.0257 7.7005 6.2017 1.0897 5.4816 3.3423 1.1997 3.9111 1.2975 1.8572 4.5650 1.1238 1.1176 7.0354 1.1902 1.8822 1.1827 1.1490 4.2630 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0729974 6.532E-9 1.142E-5 0.1852495 0.2062564 -859.866741 -859.8657968 -859.9380585 -3.5343936,-9.4151754,12.949569,-5.0091244,-4.251221,-0.4815043 C01 [X(B1F3H14O7)] -2.3462058 1.0324111 -0.6442863 -1.525726 -0.1026008 -0.0903546 -0.1218285 -1.1457019 0.2119717 -0.0982369 0.2426069 -0.9109449 0.9487224 0.4121189 -0.4669537 0.4325303 0.6936238 -0.3050654 -0.5089259 -0.3137083 0.7354526 1.4129799 0.2695448 0.4927138 0.2682104 0.4308798 0.1508989 0.5322198 0.161879 0.6277488 0.7492698 -0.2860171 0.2267459 -0.2791908 0.6765844 -0.2102927 0.2452858 -0.2246155 0.488185 -0.8253107 -0.0614493 -0.1244333 -0.0542198 -1.1198872 0.0326848 -0.1282309 0.0260234 -0.7406936 0.3767111 0.0535693 0.0614618 0.0413071 0.3995883 -0.0473303 0.0185735 -0.0215971 0.3460762 -1.1193887 0.0777331 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0.4003622 0.3468378 -0.0551085 0.0173934 -0.0177791 1.1455175 0.1147553 0.0287037 0.1227916 0.4241169 -0.8215907 0.0998857 0.1940797 0.1166011 -0.9794794 -0.0527434 0.2066333 -0.0630112 -0.8031365 0.5557038 0.0235683 -0.1344461 0.0658212 0.4544138 -0.0658714 -0.1892991 -0.0783654 0.4574572 0.3704818 -0.0298114 -0.0817616 -0.0382076 0.4118731 -0.0302712 -0.0418945 0.0048634 0.3289953 2.3652347 0.0246624 -0.0122963 0.0190694 2.3619176 0.144702 -0.0292175 0.1787734 2.252403 -1.2427706 0.3012305 0.0995828 0.3047814 -0.871529 -0.0239056 0.1383514 -0.0275766 -0.6450804 -1.2173969 -0.3502099 -0.0026077 -0.3532922 -0.918561 0.0387261 -0.0175181 0.0449689 -0.652408 -0.6266264 0.0354397 -0.0793712 0.034129 -0.7220888 0.2344923 -0.0760748 0.2304664 -1.1382809 95.9490144|-0.4341529|93.5082858|0.3944497|-1.6603934|89.9646658 0.000023589 0.000001012 -0.000002640 -0.000011774 -0.000000464 -0.000016909 -0.000021690 -0.000002332 -0.000017074 -0.000003280 0.000015929 -0.000012293 0.000008816 0.000008441 0.000000353 0.000001334 -0.000002769 0.000001063 -0.000014255 0.000045849 0.000013511 0.000007424 0.000005705 0.000003220 0.000006506 -0.000018275 0.000005116 -0.000006784 -0.000010971 -0.000000064 0.000009791 -0.000011419 -0.000002292 -0.000000545 -0.000004480 -0.000003878 0.000000319 -0.000021071 -0.000000967 0.000004393 0.000001556 0.000005758 -0.000003141 0.000008267 0.000019312 -0.000006800 -0.000000165 -0.000013167 0.000003643 0.000007054 -0.000012835 0.000003589 0.000006159 -0.000011903 -0.000018388 0.000005632 -0.000004212 0.000002079 -0.000002277 0.000018632 0.000016988 -0.000018507 0.000015771 0.000009759 -0.000010087 0.000001916 0.000004880 0.000000806 0.000004255 -0.000021504 -0.000004375 0.000008065 0.000005049 0.000000781 0.000001260 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.088,1.8588,.8788;-.4532,2.3699,.2589;-1.9404,1.6018,.3594;1.4414,2.483,-.2729;-3.2588,-1.4719,-.6399;-3.1746,-1.7192,-1.5697;.3165,-.2514,1.3761;-.5972,1.0063,1.1297;-2.4263,-1.763,-.228;.3148,-.6033,2.2749;.6782,3.0449,-.5616;.5569,2.8582,-1.5016;2.5141,1.3914,.5615;1.8178,.8435,.972;2.9595,.7683,-.0485;-3.1884,1.2355,-.4152;-3.9795,1.5017,.0711;-3.2437,.2512,-.503;3.5488,-.7151,-1.0061;2.8413,-1.287,-.6631;3.3464,-.6071,-1.9438;.2358,-1.2844,.3582;1.4271,-2.0698,.3127;-.8524,-2.1784,.6048;.0503,-.6604,-.8875; Gaussian 16 26-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.088,1.8588,.8788;-.4532,2.3699,.259;-1.9404,1.6018,.3594;1.4414,2.483,-.2729;-3.2588,-1.4719,-.6399;-3.1746,-1.7192,-1.5697;.3165,-.2514,1.3761;-.5972,1.0063,1.1297;-2.4263,-1.763,-.228;.3148,-.6033,2.2749;.6782,3.0449,-.5616;.5569,2.8582,-1.5016;2.5141,1.3914,.5615;1.8178,.8435,.972;2.9595,.7683,-.0485;-3.1884,1.2355,-.4152;-3.9795,1.5017,.0711;-3.2437,.2512,-.503;3.5488,-.7151,-1.0061;2.8413,-1.287,-.6631;3.3464,-.6071,-1.9438;.2358,-1.2844,.3582;1.4271,-2.0698,.3127;-.8524,-2.1784,.6048;.0503,-.6604,-.8875; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF98 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 798.7670625686 25 25 25 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) -0.0251863127 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023970 0.000000 1.030670 1.676879 0.000000 2.848500 1.971019 3.551427 0.000000 4.255903 4.841444 3.490681 6.153716 0.000000 4.811548 5.241285 4.034072 6.375558 0.965754 0.000000 2.583268 2.951618 3.092196 3.385541 4.282162 4.797932 0.000000 1.015253 1.624331 1.658953 2.881598 4.044407 4.621451 1.573963 0.000000 4.016618 4.605548 3.450043 5.743616 0.973368 1.536884 3.518644 3.585741 0.000000 3.159010 3.673444 3.690200 4.157647 4.692706 5.310588 0.965217 2.175805 3.888835 0.000000 2.569299 1.552085 3.128581 0.990697 5.992376 6.209471 3.840792 2.939920 5.732803 4.635480 0.000000 3.061174 2.087603 3.358324 1.559709 5.835443 5.906059 4.243683 3.418324 5.645928 5.128614 0.965989 0.000000 3.646233 3.139128 4.464076 1.743216 6.555070 6.824931 2.862178 3.186129 5.914464 3.428068 2.714089 3.199796 0.000000 3.079521 2.827665 3.882538 2.092722 5.807865 6.160493 1.901595 2.425569 5.123056 2.459643 2.914932 3.430362 0.976513 0.000000 4.293193 3.782316 4.986948 2.301170 6.635898 6.791798 3.170897 3.754241 5.953609 3.778050 3.263519 3.500223 0.979106 1.533122 0.000000 2.544522 3.036940 1.513890 4.797031 2.717686 3.172250 4.207670 3.025527 3.099482 4.784445 4.271574 4.223829 5.787711 5.209625 6.176509 0.000000 3.023331 3.636510 2.061853 5.519719 3.141288 3.703264 4.820011 3.578594 3.627700 5.265874 4.947355 4.989232 6.513096 5.903699 6.978660 0.966025 0.000000 3.023352 3.585622 2.065554 5.194623 1.728680 2.241684 4.056974 3.199983 2.191077 4.594591 4.815600 4.715764 5.965425 5.305220 6.241279 0.989737 1.560336 0.000000 5.628305 5.208956 6.112559 3.899592 6.859291 6.821290 4.041940 4.971234 6.115913 4.608209 4.751377 4.686735 2.822208 3.055837 1.861340 7.038732 7.921470 6.879321 0.000000 5.264342 5.007667 5.679364 4.040426 6.102972 6.099220 3.406669 4.505112 5.306918 3.934763 4.843008 4.806680 2.963120 2.874006 2.148407 6.540807 7.405380 6.278507 0.972175 0.000000 5.806274 5.305863 6.175347 3.996306 6.788037 6.625796 4.508785 5.253706 6.132226 5.195044 4.729439 4.470544 3.311086 3.597639 2.373541 6.959631 7.885234 6.800250 0.965410 1.535459 0.000000 3.450108 3.720009 3.614675 4.005611 3.639241 3.941748 1.452416 2.556550 2.767604 2.035588 4.447996 4.552249 3.520158 2.721581 3.434654 4.321302 5.061028 3.899648 3.627787 2.798509 3.928622 0.000000 4.698987 4.821775 4.982245 4.590359 4.818991 4.984217 2.381329 3.771902 3.903215 2.690340 5.242686 5.322985 3.636369 3.012396 3.245487 5.723470 6.484269 5.279141 2.841783 1.888118 3.303818 1.427618 0.000000 4.053315 4.578863 3.941250 5.268824 2.799844 3.214369 2.382075 3.237651 1.828456 2.575314 5.566535 5.638290 4.906997 4.049249 4.862095 4.260516 4.858664 3.584492 4.909848 4.005748 5.157042 1.429813 2.300741 0.000000 3.280535 3.278796 3.261154 3.491940 3.416196 3.462226 2.315573 2.695494 2.790013 3.173919 3.772232 3.607518 3.518439 2.973716 3.347806 3.782459 4.672607 3.439452 3.500861 2.869237 3.461654 1.405549 2.307024 2.312203 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0456,1.9031,.8671;-.3989,2.4007,.2485;-1.9043,1.6687,.3476;1.4975,2.4694,-.2845;-3.2981,-1.3684,-.6613;-3.2207,-1.6144,-1.5919;.3074,-.2425,1.356;-.5754,1.0379,1.1146;-2.4726,-1.6811,-.2511;.2979,-.5974,2.2535;.748,3.0507,-.5707;.6215,2.8703,-1.5112;2.5439,1.3489,.5452;1.8347,.8168,.9543;2.9734,.7173,-.0674;-3.1615,1.3357,-.4273;-3.9455,1.6195,.0606;-3.2409,.3534,-.5184;3.5256,-.7767,-1.0305;2.8047,-1.3323,-.6889;3.3253,-.6606,-1.9677;.2008,-1.2697,.3346;1.3725,-2.0838,.2853;-.9088,-2.1377,.579;.0297,-.637,-.9088; 0.7714314 0.5508820 0.3793890 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= 326 RedAO= T EigKep= 1.72D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072997358410 -860.072997358 1 8.572721587262e+02 -3.636958575556e+03 1.120860274771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415343780 LenY= 1415229770 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. PT138.700S Wed Apr 26 09:10:04 2023 -24.64741 -24.64527 -24.64133 -19.17568 -19.13698 -19.13499 -19.13367 -19.13113 -19.13027 -19.11793 -6.85784 -1.19966 -1.15647 -1.15477 -1.08038 -1.03006 -1.02436 -1.01929 -1.01662 -1.01435 -0.99964 -0.58025 -0.57888 -0.57249 -0.54776 -0.54368 -0.54190 -0.53764 -0.52728 -0.51954 -0.50356 -0.49586 -0.44831 -0.43272 -0.42601 -0.41997 -0.41803 -0.40628 -0.40548 -0.40133 -0.39186 -0.38428 -0.38363 -0.37213 -0.36551 -0.34243 -0.33509 -0.33189 -0.33033 -0.32599 -0.31886 -0.00629 0.01804 0.02492 0.02768 0.06359 0.06986 0.08678 0.09228 0.10157 0.11059 0.12454 0.12697 0.13597 0.14097 0.14877 0.15251 0.15574 0.16144 0.16913 0.17207 0.17465 0.18003 0.18691 0.19514 0.20280 0.20674 0.21685 0.21974 0.23108 0.23425 0.24239 0.25000 0.25213 0.25517 0.25931 0.26393 0.27329 0.27719 0.28402 0.28552 0.28942 0.29513 0.30203 0.30522 0.30979 0.31453 0.32771 0.34583 0.35013 0.36100 0.36906 0.37073 0.38056 0.39181 0.42478 0.44050 0.46384 0.47217 0.48155 0.48910 0.50040 0.50865 0.51307 0.51833 0.53014 0.54015 0.54372 0.55486 0.56867 0.59057 0.59844 0.61115 0.61337 0.62674 0.63294 0.65438 0.65616 0.66940 0.69281 0.77180 0.93109 0.93538 0.94631 0.95543 0.96472 0.97712 0.98274 0.98985 0.99709 1.00442 1.00582 1.01805 1.03122 1.03707 1.06746 1.07472 1.09016 1.09646 1.11677 1.12942 1.13263 1.14203 1.18983 1.20588 1.22294 1.23304 1.25266 1.26318 1.27191 1.30112 1.30491 1.32532 1.33116 1.35297 1.35798 1.36421 1.36932 1.37361 1.38501 1.38759 1.39674 1.42063 1.43382 1.43657 1.45229 1.45767 1.46720 1.48046 1.48974 1.50586 1.53428 1.54181 1.56188 1.58800 1.59222 1.60448 1.61621 1.64016 1.66146 1.66577 1.69451 1.70629 1.72500 1.73701 1.76216 1.78544 1.80848 1.84847 1.89253 1.92837 2.00433 2.01069 2.01710 2.02825 2.03252 2.06985 2.10410 2.12019 2.19249 2.21736 2.24732 2.27015 2.28666 2.30816 2.34876 2.36575 2.37219 2.42615 2.43625 2.49053 2.56968 2.57965 2.62997 2.65116 2.66319 2.68729 2.71100 2.71367 2.73792 2.74882 2.78106 2.79385 2.82882 2.86459 3.08240 3.08953 3.09276 3.10618 3.11267 3.12272 3.13023 3.15055 3.15823 3.16033 3.18491 3.21406 3.21545 3.27293 3.28732 3.30231 3.31569 3.32012 3.33179 3.36848 3.51335 3.51911 3.67154 3.68500 3.69622 3.72308 3.72530 3.78126 3.80363 3.81782 3.82506 3.83158 3.85407 3.86745 3.87433 3.88178 3.89389 3.89860 3.90408 3.91213 3.92342 3.94743 3.95928 3.97040 4.09468 4.22090 4.24370 4.36188 4.63966 4.66076 4.96574 4.98430 5.00307 5.01237 5.03636 5.07632 5.14778 5.31694 5.36325 5.37008 5.39418 5.39627 5.46364 5.55727 5.62771 5.63559 5.64973 5.65175 5.71836 5.74495 5.77826 6.33183 6.34615 6.37710 6.40089 6.44453 6.48491 6.48810 6.58787 6.66616 14.54642 49.86616 49.88506 49.88579 49.90046 49.91932 49.93497 49.97630 66.82678 66.84596 66.85889 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.699983 0.508778 0.545028 0.422791 -0.671703 0.313213 -0.810220 0.482953 0.337761 0.345481 -0.711370 0.316549 -0.778783 0.364699 0.410662 -0.770510 0.337545 0.457361 -0.655114 0.320549 0.309201 0.930562 -0.446556 -0.432000 -0.426893 -0.00000 -5.8989 2.7746 -1.6235 6.7179 -76.3528 -83.5830 -53.8342 -6.9030 -5.7390 -0.6058 -5.0961 -12.3263 17.4225 -6.9030 -5.7390 -0.6058 -112.2209 -15.8952 -9.8558 -26.6610 24.8170 -21.0163 7.2408 -10.0508 -21.7934 -22.4886 -2019.4363 -1389.3788 -217.6253 -129.6721 -49.2148 -56.4675 -3.0577 -20.6549 -17.9327 -539.9441 -297.1397 -220.5316 31.9755 -4.6651 20.7819 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 26-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF98 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0729974 RMSD=8.883e-09 Dipole=-2.346203,1.0324134,-0.6442856 Quadrupole=-3.5344005,-9.4151614,12.9495619,-5.00913,-4.2512129,-0.4815018 PG=C01 [X(B1F3H14O7)] 0 -1.0880499987 1.8588183579 0.8787963618 0 -0.4531741633 2.369931242 0.2589495993 0 -1.9403858636 1.6017977471 0.3594277309 0 1.4413647843 2.4830362964 -0.2728821143 0 -3.258806806 -1.4719451352 -0.6399337807 0 -3.1746389549 -1.7191656199 -1.5697069324 0 0.3164981115 -0.2514399175 1.3761192167 0 -0.5971747546 1.0062620479 1.1296515196 0 -2.426276424 -1.7629577479 -0.2280485165 0 0.3148119274 -0.6033380835 2.2749011059 0 0.6782179954 3.0449416691 -0.5615874808 0 0.5569026873 2.858222364 -1.5015625793 0 2.5141463134 1.3913610374 0.5614960062 0 1.817785031 0.8434907759 0.9719803058 0 2.9594573974 0.76826698 -0.0485045204 0 -3.1884242324 1.2355216896 -0.4152365707 0 -3.9795221927 1.5017260113 0.071079866 0 -3.2437425365 0.2512360549 -0.5029870886 0 3.5487653845 -0.7151103516 -1.0060506065 0 2.8413176686 -1.2869656795 -0.6630877246 0 3.3464475914 -0.6071209995 -1.9438258643 0 0.2358364358 -1.284363807 0.3582413205 0 1.4271021908 -2.0697968958 0.3126988886 0 -0.8524319329 -2.178358219 0.6048427328 0 0.0503412908 -0.6603666672 -0.887465725 Gaussian 16 26-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.088,1.8588,.8788;-.4532,2.3699,.259;-1.9404,1.6018,.3594;1.4414,2.483,-.2729;-3.2588,-1.4719,-.6399;-3.1746,-1.7192,-1.5697;.3165,-.2514,1.3761;-.5972,1.0063,1.1297;-2.4263,-1.763,-.228;.3148,-.6033,2.2749;.6782,3.0449,-.5616;.5569,2.8582,-1.5016;2.5141,1.3914,.5615;1.8178,.8435,.972;2.9595,.7683,-.0485;-3.1884,1.2355,-.4152;-3.9795,1.5017,.0711;-3.2437,.2512,-.503;3.5488,-.7151,-1.0061;2.8413,-1.287,-.6631;3.3464,-.6071,-1.9438;.2358,-1.2844,.3582;1.4271,-2.0698,.3127;-.8524,-2.1784,.6048;.0503,-.6604,-.8875; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF98 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 798.7670625686 25 25 25 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) -0.0251863127 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023970 0.000000 1.030670 1.676879 0.000000 2.848500 1.971019 3.551427 0.000000 4.255903 4.841444 3.490681 6.153716 0.000000 4.811548 5.241285 4.034072 6.375558 0.965754 0.000000 2.583268 2.951618 3.092196 3.385541 4.282162 4.797932 0.000000 1.015253 1.624331 1.658953 2.881598 4.044407 4.621451 1.573963 0.000000 4.016618 4.605548 3.450043 5.743616 0.973368 1.536884 3.518644 3.585741 0.000000 3.159010 3.673444 3.690200 4.157647 4.692706 5.310588 0.965217 2.175805 3.888835 0.000000 2.569299 1.552085 3.128581 0.990697 5.992376 6.209471 3.840792 2.939920 5.732803 4.635480 0.000000 3.061174 2.087603 3.358324 1.559709 5.835443 5.906059 4.243683 3.418324 5.645928 5.128614 0.965989 0.000000 3.646233 3.139128 4.464076 1.743216 6.555070 6.824931 2.862178 3.186129 5.914464 3.428068 2.714089 3.199796 0.000000 3.079521 2.827665 3.882538 2.092722 5.807865 6.160493 1.901595 2.425569 5.123056 2.459643 2.914932 3.430362 0.976513 0.000000 4.293193 3.782316 4.986948 2.301170 6.635898 6.791798 3.170897 3.754241 5.953609 3.778050 3.263519 3.500223 0.979106 1.533122 0.000000 2.544522 3.036940 1.513890 4.797031 2.717686 3.172250 4.207670 3.025527 3.099482 4.784445 4.271574 4.223829 5.787711 5.209625 6.176509 0.000000 3.023331 3.636510 2.061853 5.519719 3.141288 3.703264 4.820011 3.578594 3.627700 5.265874 4.947355 4.989232 6.513096 5.903699 6.978660 0.966025 0.000000 3.023352 3.585622 2.065554 5.194623 1.728680 2.241684 4.056974 3.199983 2.191077 4.594591 4.815600 4.715764 5.965425 5.305220 6.241279 0.989737 1.560336 0.000000 5.628305 5.208956 6.112559 3.899592 6.859291 6.821290 4.041940 4.971234 6.115913 4.608209 4.751377 4.686735 2.822208 3.055837 1.861340 7.038732 7.921470 6.879321 0.000000 5.264342 5.007667 5.679364 4.040426 6.102972 6.099220 3.406669 4.505112 5.306918 3.934763 4.843008 4.806680 2.963120 2.874006 2.148407 6.540807 7.405380 6.278507 0.972175 0.000000 5.806274 5.305863 6.175347 3.996306 6.788037 6.625796 4.508785 5.253706 6.132226 5.195044 4.729439 4.470544 3.311086 3.597639 2.373541 6.959631 7.885234 6.800250 0.965410 1.535459 0.000000 3.450108 3.720009 3.614675 4.005611 3.639241 3.941748 1.452416 2.556550 2.767604 2.035588 4.447996 4.552249 3.520158 2.721581 3.434654 4.321302 5.061028 3.899648 3.627787 2.798509 3.928622 0.000000 4.698987 4.821775 4.982245 4.590359 4.818991 4.984217 2.381329 3.771902 3.903215 2.690340 5.242686 5.322985 3.636369 3.012396 3.245487 5.723470 6.484269 5.279141 2.841783 1.888118 3.303818 1.427618 0.000000 4.053315 4.578863 3.941250 5.268824 2.799844 3.214369 2.382075 3.237651 1.828456 2.575314 5.566535 5.638290 4.906997 4.049249 4.862095 4.260516 4.858664 3.584492 4.909848 4.005748 5.157042 1.429813 2.300741 0.000000 3.280535 3.278796 3.261154 3.491940 3.416196 3.462226 2.315573 2.695494 2.790013 3.173919 3.772232 3.607518 3.518439 2.973716 3.347806 3.782459 4.672607 3.439452 3.500861 2.869237 3.461654 1.405549 2.307024 2.312203 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0456,1.9031,.8671;-.3989,2.4007,.2485;-1.9043,1.6687,.3476;1.4975,2.4694,-.2845;-3.2981,-1.3684,-.6613;-3.2207,-1.6144,-1.5919;.3074,-.2425,1.356;-.5754,1.0379,1.1146;-2.4726,-1.6811,-.2511;.2979,-.5974,2.2535;.748,3.0507,-.5707;.6215,2.8703,-1.5112;2.5439,1.3489,.5452;1.8347,.8168,.9543;2.9734,.7173,-.0674;-3.1615,1.3357,-.4273;-3.9455,1.6195,.0606;-3.2409,.3534,-.5184;3.5256,-.7767,-1.0305;2.8047,-1.3323,-.6889;3.3253,-.6606,-1.9677;.2008,-1.2697,.3346;1.3725,-2.0838,.2853;-.9088,-2.1377,.579;.0297,-.637,-.9088; 0.7714314 0.5508820 0.3793890 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= 326 RedAO= T EigKep= 1.72D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072997358410 -860.072997358 1 8.572721587262e+02 -3.636958575556e+03 1.120860274771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415343780 LenY= 1415229770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7086 160.84 0.0267 0.000 51 52 0.67237 51 53 0.17852 -859.789709684 2 Singlet-A 7.8521 157.90 0.0448 0.000 49 52 0.11336 50 52 0.64548 50 53 0.21247 3 Singlet-A 7.9286 156.38 0.0631 0.000 49 52 0.65528 50 53 -0.12185 4 Singlet-A 8.0075 154.84 0.0742 0.000 48 52 0.62999 48 53 -0.26882 5 Singlet-A 8.1650 151.85 0.0645 0.000 46 53 -0.10963 47 52 0.66047 47 54 -0.10953 47 55 0.10635 6 Singlet-A 8.3500 148.48 0.0374 0.000 46 52 0.64694 46 53 -0.10025 46 54 -0.10056 47 53 -0.16906 7 Singlet-A 8.5235 145.46 0.0072 0.000 51 52 -0.18310 51 53 0.65008 51 54 -0.13599 8 Singlet-A 8.6506 143.32 0.0276 0.000 49 52 0.10986 50 52 -0.25619 50 53 0.57520 50 54 -0.14306 50 55 -0.13944 9 Singlet-A 8.7120 142.31 0.0017 0.000 51 53 0.15072 51 54 0.66928 10 Singlet-A 8.7687 141.39 0.0156 0.000 48 52 0.24996 48 53 0.44200 48 55 0.11397 49 53 -0.27222 50 53 -0.10394 51 55 -0.33343 11 Singlet-A 8.7739 141.31 0.0224 0.000 48 52 0.15401 48 53 0.30763 51 55 0.57783 12 Singlet-A 8.7914 141.03 0.0059 0.000 47 54 0.10725 48 54 0.11750 49 52 -0.11539 49 54 0.50639 49 55 0.19924 50 54 0.34185 13 Singlet-A 8.8066 140.79 0.0081 0.000 48 53 0.25600 49 53 0.59224 50 53 0.13535 50 55 0.10424 51 55 -0.12727 14 Singlet-A 8.9051 139.23 0.0449 0.000 45 52 0.64204 47 53 -0.14611 15 Singlet-A 8.9387 138.70 0.0009 0.000 49 54 -0.27001 49 55 -0.22150 50 53 0.14811 50 54 0.56328 16 Singlet-A 8.9550 138.45 0.0002 0.000 49 53 -0.13847 49 54 -0.26168 49 55 0.31016 50 53 0.11211 50 55 0.52241 17 Singlet-A 8.9756 138.14 0.0071 0.000 45 52 0.18660 46 52 0.21509 46 53 0.14652 47 53 0.59344 18 Singlet-A 9.0257 137.37 0.0119 0.000 46 53 0.15208 47 52 0.13152 47 54 0.27776 49 54 -0.19119 49 55 0.40752 50 55 -0.32767 19 Singlet-A 9.0679 136.73 0.0243 0.000 44 52 0.17910 46 53 0.21223 47 52 0.12718 47 53 -0.11152 47 54 0.39055 47 55 -0.23503 49 55 -0.31569 50 55 0.19020 20 Singlet-A 9.0822 136.51 0.0010 0.000 44 52 0.50280 48 53 0.11319 48 54 -0.41950 48 55 -0.15631 PT7191.400S Wed Apr 26 09:25:04 2023 -24.64741 -24.64527 -24.64133 -19.17568 -19.13698 -19.13499 -19.13367 -19.13113 -19.13027 -19.11793 -6.85784 -1.19966 -1.15647 -1.15477 -1.08038 -1.03006 -1.02436 -1.01929 -1.01662 -1.01435 -0.99964 -0.58025 -0.57888 -0.57249 -0.54776 -0.54368 -0.54190 -0.53764 -0.52728 -0.51954 -0.50356 -0.49586 -0.44831 -0.43272 -0.42601 -0.41997 -0.41803 -0.40628 -0.40548 -0.40133 -0.39186 -0.38428 -0.38363 -0.37213 -0.36551 -0.34243 -0.33509 -0.33189 -0.33033 -0.32599 -0.31886 -0.00629 0.01804 0.02492 0.02768 0.06359 0.06986 0.08678 0.09228 0.10157 0.11059 0.12454 0.12697 0.13597 0.14097 0.14877 0.15251 0.15574 0.16144 0.16913 0.17207 0.17465 0.18003 0.18691 0.19514 0.20280 0.20674 0.21685 0.21974 0.23108 0.23425 0.24239 0.25000 0.25213 0.25517 0.25931 0.26393 0.27329 0.27719 0.28402 0.28552 0.28942 0.29513 0.30203 0.30522 0.30979 0.31453 0.32771 0.34583 0.35013 0.36100 0.36906 0.37073 0.38056 0.39181 0.42478 0.44050 0.46384 0.47217 0.48155 0.48910 0.50040 0.50865 0.51307 0.51833 0.53014 0.54015 0.54372 0.55486 0.56867 0.59057 0.59844 0.61115 0.61337 0.62674 0.63294 0.65438 0.65616 0.66940 0.69281 0.77180 0.93109 0.93538 0.94631 0.95543 0.96472 0.97712 0.98274 0.98985 0.99709 1.00442 1.00582 1.01805 1.03122 1.03707 1.06746 1.07472 1.09016 1.09646 1.11677 1.12942 1.13263 1.14203 1.18983 1.20588 1.22294 1.23304 1.25266 1.26318 1.27191 1.30112 1.30491 1.32532 1.33116 1.35297 1.35798 1.36421 1.36932 1.37361 1.38501 1.38759 1.39674 1.42063 1.43382 1.43657 1.45229 1.45767 1.46720 1.48046 1.48974 1.50586 1.53428 1.54181 1.56188 1.58800 1.59222 1.60448 1.61621 1.64016 1.66146 1.66577 1.69451 1.70629 1.72500 1.73701 1.76216 1.78544 1.80848 1.84847 1.89253 1.92837 2.00433 2.01069 2.01710 2.02825 2.03252 2.06985 2.10410 2.12019 2.19249 2.21736 2.24732 2.27015 2.28666 2.30816 2.34876 2.36575 2.37219 2.42615 2.43625 2.49053 2.56968 2.57965 2.62997 2.65116 2.66319 2.68729 2.71100 2.71367 2.73792 2.74882 2.78106 2.79385 2.82882 2.86459 3.08240 3.08953 3.09276 3.10618 3.11267 3.12272 3.13023 3.15055 3.15823 3.16033 3.18491 3.21406 3.21545 3.27293 3.28732 3.30231 3.31569 3.32012 3.33179 3.36848 3.51335 3.51911 3.67154 3.68500 3.69622 3.72308 3.72530 3.78126 3.80363 3.81782 3.82506 3.83158 3.85407 3.86745 3.87433 3.88178 3.89389 3.89860 3.90408 3.91213 3.92342 3.94743 3.95928 3.97040 4.09468 4.22090 4.24370 4.36188 4.63966 4.66076 4.96574 4.98430 5.00307 5.01237 5.03636 5.07632 5.14778 5.31694 5.36325 5.37008 5.39418 5.39627 5.46364 5.55727 5.62771 5.63559 5.64973 5.65175 5.71836 5.74495 5.77826 6.33183 6.34615 6.37710 6.40089 6.44453 6.48491 6.48810 6.58787 6.66616 14.54642 49.86616 49.88506 49.88579 49.90046 49.91932 49.93497 49.97630 66.82678 66.84596 66.85889 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.699983 0.508778 0.545028 0.422791 -0.671703 0.313213 -0.810220 0.482953 0.337761 0.345481 -0.711370 0.316549 -0.778783 0.364699 0.410662 -0.770510 0.337545 0.457361 -0.655114 0.320549 0.309201 0.930562 -0.446556 -0.432000 -0.426893 -0.00000 -5.8989 2.7746 -1.6235 6.7179 -76.3528 -83.5830 -53.8342 -6.9030 -5.7390 -0.6058 -5.0961 -12.3263 17.4225 -6.9030 -5.7390 -0.6058 -112.2209 -15.8952 -9.8558 -26.6610 24.8170 -21.0163 7.2408 -10.0508 -21.7934 -22.4886 -2019.4363 -1389.3788 -217.6253 -129.6721 -49.2148 -56.4675 -3.0577 -20.6549 -17.9327 -539.9441 -297.1397 -220.5316 31.9755 -4.6651 20.7819 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 26-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF98 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0729974 RMSD=8.883e-09 PG=C01 [X(B1F3H14O7)] 0 -1.0880499987 1.8588183579 0.8787963618 0 -0.4531741633 2.369931242 0.2589495993 0 -1.9403858636 1.6017977471 0.3594277309 0 1.4413647843 2.4830362964 -0.2728821143 0 -3.258806806 -1.4719451352 -0.6399337807 0 -3.1746389549 -1.7191656199 -1.5697069324 0 0.3164981115 -0.2514399175 1.3761192167 0 -0.5971747546 1.0062620479 1.1296515196 0 -2.426276424 -1.7629577479 -0.2280485165 0 0.3148119274 -0.6033380835 2.2749011059 0 0.6782179954 3.0449416691 -0.5615874808 0 0.5569026873 2.858222364 -1.5015625793 0 2.5141463134 1.3913610374 0.5614960062 0 1.817785031 0.8434907759 0.9719803058 0 2.9594573974 0.76826698 -0.0485045204 0 -3.1884242324 1.2355216896 -0.4152365707 0 -3.9795221927 1.5017260113 0.071079866 0 -3.2437425365 0.2512360549 -0.5029870886 0 3.5487653845 -0.7151103516 -1.0060506065 0 2.8413176686 -1.2869656795 -0.6630877246 0 3.3464475914 -0.6071209995 -1.9438258643 0 0.2358364358 -1.284363807 0.3582413205 0 1.4271021908 -2.0697968958 0.3126988886 0 -0.8524319329 -2.178358219 0.6048427328 0 0.0503412908 -0.6603666672 -0.887465725 Gaussian 16 26-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.088,1.8588,.8788;-.4532,2.3699,.259;-1.9404,1.6018,.3594;1.4414,2.483,-.2729;-3.2588,-1.4719,-.6399;-3.1746,-1.7192,-1.5697;.3165,-.2514,1.3761;-.5972,1.0063,1.1297;-2.4263,-1.763,-.228;.3148,-.6033,2.2749;.6782,3.0449,-.5616;.5569,2.8582,-1.5016;2.5141,1.3914,.5615;1.8178,.8435,.972;2.9595,.7683,-.0485;-3.1884,1.2355,-.4152;-3.9795,1.5017,.0711;-3.2437,.2512,-.503;3.5488,-.7151,-1.0061;2.8413,-1.287,-.6631;3.3464,-.6071,-1.9438;.2358,-1.2844,.3582;1.4271,-2.0698,.3127;-.8524,-2.1784,.6048;.0503,-.6604,-.8875; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF98 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 798.7670625686 25 25 25 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) -0.0251863127 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023970 0.000000 1.030670 1.676879 0.000000 2.848500 1.971019 3.551427 0.000000 4.255903 4.841444 3.490681 6.153716 0.000000 4.811548 5.241285 4.034072 6.375558 0.965754 0.000000 2.583268 2.951618 3.092196 3.385541 4.282162 4.797932 0.000000 1.015253 1.624331 1.658953 2.881598 4.044407 4.621451 1.573963 0.000000 4.016618 4.605548 3.450043 5.743616 0.973368 1.536884 3.518644 3.585741 0.000000 3.159010 3.673444 3.690200 4.157647 4.692706 5.310588 0.965217 2.175805 3.888835 0.000000 2.569299 1.552085 3.128581 0.990697 5.992376 6.209471 3.840792 2.939920 5.732803 4.635480 0.000000 3.061174 2.087603 3.358324 1.559709 5.835443 5.906059 4.243683 3.418324 5.645928 5.128614 0.965989 0.000000 3.646233 3.139128 4.464076 1.743216 6.555070 6.824931 2.862178 3.186129 5.914464 3.428068 2.714089 3.199796 0.000000 3.079521 2.827665 3.882538 2.092722 5.807865 6.160493 1.901595 2.425569 5.123056 2.459643 2.914932 3.430362 0.976513 0.000000 4.293193 3.782316 4.986948 2.301170 6.635898 6.791798 3.170897 3.754241 5.953609 3.778050 3.263519 3.500223 0.979106 1.533122 0.000000 2.544522 3.036940 1.513890 4.797031 2.717686 3.172250 4.207670 3.025527 3.099482 4.784445 4.271574 4.223829 5.787711 5.209625 6.176509 0.000000 3.023331 3.636510 2.061853 5.519719 3.141288 3.703264 4.820011 3.578594 3.627700 5.265874 4.947355 4.989232 6.513096 5.903699 6.978660 0.966025 0.000000 3.023352 3.585622 2.065554 5.194623 1.728680 2.241684 4.056974 3.199983 2.191077 4.594591 4.815600 4.715764 5.965425 5.305220 6.241279 0.989737 1.560336 0.000000 5.628305 5.208956 6.112559 3.899592 6.859291 6.821290 4.041940 4.971234 6.115913 4.608209 4.751377 4.686735 2.822208 3.055837 1.861340 7.038732 7.921470 6.879321 0.000000 5.264342 5.007667 5.679364 4.040426 6.102972 6.099220 3.406669 4.505112 5.306918 3.934763 4.843008 4.806680 2.963120 2.874006 2.148407 6.540807 7.405380 6.278507 0.972175 0.000000 5.806274 5.305863 6.175347 3.996306 6.788037 6.625796 4.508785 5.253706 6.132226 5.195044 4.729439 4.470544 3.311086 3.597639 2.373541 6.959631 7.885234 6.800250 0.965410 1.535459 0.000000 3.450108 3.720009 3.614675 4.005611 3.639241 3.941748 1.452416 2.556550 2.767604 2.035588 4.447996 4.552249 3.520158 2.721581 3.434654 4.321302 5.061028 3.899648 3.627787 2.798509 3.928622 0.000000 4.698987 4.821775 4.982245 4.590359 4.818991 4.984217 2.381329 3.771902 3.903215 2.690340 5.242686 5.322985 3.636369 3.012396 3.245487 5.723470 6.484269 5.279141 2.841783 1.888118 3.303818 1.427618 0.000000 4.053315 4.578863 3.941250 5.268824 2.799844 3.214369 2.382075 3.237651 1.828456 2.575314 5.566535 5.638290 4.906997 4.049249 4.862095 4.260516 4.858664 3.584492 4.909848 4.005748 5.157042 1.429813 2.300741 0.000000 3.280535 3.278796 3.261154 3.491940 3.416196 3.462226 2.315573 2.695494 2.790013 3.173919 3.772232 3.607518 3.518439 2.973716 3.347806 3.782459 4.672607 3.439452 3.500861 2.869237 3.461654 1.405549 2.307024 2.312203 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0456,1.9031,.8671;-.3989,2.4007,.2485;-1.9043,1.6687,.3476;1.4975,2.4694,-.2845;-3.2981,-1.3684,-.6613;-3.2207,-1.6144,-1.5919;.3074,-.2425,1.356;-.5754,1.0379,1.1146;-2.4726,-1.6811,-.2511;.2979,-.5974,2.2535;.748,3.0507,-.5707;.6215,2.8703,-1.5112;2.5439,1.3489,.5452;1.8347,.8168,.9543;2.9734,.7173,-.0674;-3.1615,1.3357,-.4273;-3.9455,1.6195,.0606;-3.2409,.3534,-.5184;3.5256,-.7767,-1.0305;2.8047,-1.3323,-.6889;3.3253,-.6606,-1.9677;.2008,-1.2697,.3346;1.3725,-2.0838,.2853;-.9088,-2.1377,.579;.0297,-.637,-.9088; 0.7714314 0.5508820 0.3793890 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= 555 RedAO= T EigKep= 6.04D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 614 615 615 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078376766472 -860.113492517472 -0.035115751000 -860.113654122233 -0.000161604761 -860.113811943794 -0.000157821560 -860.113820694692 -0.000008750898 -860.113821588336 -0.000000893644 -860.113821611556 -0.000000023221 -860.113821621338 -0.000000009781 -860.113821621325 0.000000000013 -860.113821621384 -0.000000000059 -860.113821621 10 8.571564958626e+02 -3.637261541897e+03 1.121238079713e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414795384 LenY= 1414409122 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. PT3109.200S Wed Apr 26 09:31:34 2023 -24.64553 -24.64344 -24.63917 -19.17508 -19.13673 -19.13475 -19.13329 -19.12993 -19.12917 -19.11772 -6.84764 -1.19583 -1.15352 -1.15161 -1.07930 -1.02894 -1.02319 -1.01786 -1.01466 -1.01296 -0.99834 -0.57891 -0.57569 -0.57126 -0.54568 -0.54250 -0.54066 -0.53622 -0.52553 -0.51752 -0.50070 -0.49289 -0.44745 -0.43195 -0.42509 -0.41972 -0.41717 -0.40600 -0.40539 -0.40077 -0.39152 -0.38383 -0.38291 -0.37126 -0.36444 -0.34260 -0.33516 -0.33200 -0.32992 -0.32603 -0.31905 -0.00667 0.01743 0.02435 0.02673 0.06180 0.06783 0.08393 0.08916 0.09920 0.10866 0.12276 0.12557 0.13322 0.13875 0.14588 0.14882 0.15330 0.15856 0.16660 0.17024 0.17233 0.17710 0.18539 0.19149 0.20027 0.20238 0.21047 0.21724 0.22496 0.23136 0.23666 0.24018 0.24181 0.24397 0.25336 0.25835 0.25932 0.27427 0.27508 0.27735 0.28050 0.28432 0.28784 0.29677 0.30145 0.30503 0.30955 0.33122 0.34009 0.34767 0.36154 0.36684 0.37171 0.38091 0.40213 0.40776 0.42264 0.43007 0.44505 0.45431 0.46680 0.47536 0.48425 0.49008 0.49441 0.50546 0.51719 0.52058 0.52348 0.53047 0.54766 0.55367 0.56788 0.56846 0.57638 0.57777 0.58202 0.60128 0.60493 0.61290 0.63065 0.64774 0.65333 0.66088 0.66267 0.67670 0.68251 0.70466 0.71778 0.72533 0.74024 0.75555 0.76302 0.76988 0.78953 0.79749 0.80625 0.81198 0.81817 0.82633 0.84654 0.84988 0.85457 0.87202 0.88505 0.88936 0.89860 0.91174 0.91914 0.92594 0.94029 0.94803 0.96827 0.97081 0.97829 0.98797 0.99112 1.00048 1.01105 1.02313 1.02961 1.03362 1.04199 1.04950 1.05536 1.06141 1.07013 1.07801 1.08686 1.10081 1.10898 1.11270 1.12436 1.13709 1.13821 1.15682 1.16138 1.16977 1.17501 1.18956 1.19746 1.20515 1.21440 1.22205 1.23099 1.24772 1.25875 1.26643 1.27196 1.27613 1.28959 1.29633 1.30230 1.31301 1.32593 1.33468 1.34850 1.35716 1.37118 1.38133 1.38407 1.40073 1.41198 1.41873 1.42926 1.43637 1.44105 1.45173 1.45312 1.47795 1.49254 1.49926 1.50819 1.51251 1.52322 1.53158 1.55193 1.55860 1.57322 1.58281 1.59382 1.61037 1.62089 1.63784 1.64423 1.65305 1.67109 1.68043 1.69335 1.69602 1.71323 1.71859 1.73693 1.75882 1.78094 1.78518 1.81214 1.82566 1.83753 1.86836 1.90238 1.90807 1.94340 1.96892 1.98509 2.01012 2.02167 2.04411 2.08804 2.13225 2.16052 2.19775 2.22812 2.23943 2.24588 2.26138 2.27799 2.30974 2.32957 2.34743 2.38554 2.45349 2.52621 2.57174 2.59547 2.68946 2.70223 2.70774 2.73184 2.74626 2.76322 2.77213 2.78647 2.79529 2.81240 2.82192 2.84610 2.85892 2.87947 2.92052 2.94456 2.97534 3.02396 3.05652 3.11928 3.13748 3.14881 3.17505 3.19919 3.20613 3.21768 3.25601 3.26719 3.27672 3.28979 3.31359 3.32876 3.35415 3.35769 3.37318 3.39345 3.40312 3.41598 3.43543 3.44490 3.44833 3.45962 3.47848 3.48220 3.48814 3.50545 3.52477 3.53798 3.55216 3.57498 3.58477 3.59874 3.62934 3.65739 3.72130 3.73509 3.78307 3.81054 3.83429 3.89545 3.94952 4.00368 4.01006 4.02608 4.02910 4.03487 4.05687 4.10063 4.13057 4.14561 4.14934 4.17553 4.19018 4.22654 4.23064 4.24165 4.26746 4.28086 4.29109 4.30377 4.35113 4.36474 4.39230 4.42977 4.61209 4.62568 4.63351 4.64214 4.65084 4.66655 4.68013 4.69614 4.70380 4.72408 4.72698 4.74649 4.76103 4.77504 4.78349 4.80111 4.84871 4.86112 4.87161 4.88393 4.89811 4.90152 4.91284 4.92891 4.93630 4.94586 4.97608 5.01049 5.01361 5.03060 5.03964 5.04279 5.05996 5.08429 5.09075 5.11437 5.13636 5.14917 5.15448 5.16526 5.17768 5.18601 5.19478 5.22783 5.25327 5.27356 5.28482 5.28796 5.29144 5.31217 5.31473 5.33470 5.34508 5.37900 5.39019 5.39494 5.40242 5.42837 5.43296 5.44739 5.45718 5.46955 5.48140 5.50522 5.52973 5.53560 5.54738 5.56733 5.59066 5.59187 5.59898 5.60530 5.62266 5.63415 5.65242 5.65717 5.69978 5.70026 5.72486 5.74841 5.75816 5.78910 5.80750 5.84102 5.87318 5.89578 5.92747 5.94719 5.96888 6.11082 6.43054 6.48404 6.50747 6.51880 6.52794 6.60154 6.64916 6.65604 6.65721 6.68210 6.70585 6.72410 6.73352 6.73477 6.75838 6.79472 6.82992 6.86607 6.87045 6.92510 6.94856 6.95468 6.95680 6.97179 6.98440 7.00030 7.02911 7.03779 7.04051 7.06831 7.08394 7.09882 7.11611 7.14964 7.16230 7.24841 7.34456 7.36481 7.39802 7.43097 7.44859 7.65726 8.05483 8.07066 14.36086 14.36945 14.37881 14.38435 14.38906 14.39242 14.40148 14.40469 14.41045 14.41901 14.42420 14.43156 14.44207 14.45030 14.45232 14.46082 14.47581 14.48436 14.51306 14.53094 14.59452 14.65955 14.66905 14.67507 14.68361 14.68638 14.69193 14.84385 14.90129 14.98620 15.03961 15.04263 15.07500 15.08067 15.09118 16.02682 19.33950 19.35817 19.36171 19.37482 19.39411 19.41146 19.41437 19.43480 19.46561 19.47617 19.48525 19.56697 19.57884 19.61707 19.62918 49.99491 50.00561 50.01821 50.02943 50.05634 50.05745 50.18322 66.99507 67.05633 67.07068 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.940284 0.646964 0.664896 0.520198 -0.707916 0.286929 -1.054079 0.627426 0.383663 0.320248 -0.818635 0.282492 -0.861421 0.407498 0.434441 -0.852857 0.313654 0.534612 -0.681796 0.367580 0.283654 1.241518 -0.472737 -0.468829 -0.457220 -0.00000 -5.8118 3.0220 -1.4753 6.7147 -74.7323 -82.1498 -53.7530 -6.7191 -5.4912 -0.6648 -4.5206 -11.9381 16.4587 -6.7191 -5.4912 -0.6648 -108.8956 -12.1908 -9.4546 -26.2952 24.9521 -20.6541 6.7301 -9.4894 -20.6681 -21.8236 -1979.3679 -1368.4149 -217.8056 -125.3996 -48.8491 -54.9379 -3.6100 -19.8622 -17.7845 -534.5507 -296.8497 -219.7833 31.5389 -3.5205 20.3548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 26-Apr-2023 0 Single Point 7H2O-BF3/ CONF98 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1138216 RMSD=2.536e-09 Dipole=-2.3143999,1.1307861,-0.5862706 Quadrupole=-3.1135758,-9.1200418,12.2336176,-4.8685108,-4.0655169,-0.5242187 PG=C01 [X(B1F3H14O7)] 0 -1.0880499987 1.8588183579 0.8787963618 0 -0.4531741633 2.369931242 0.2589495993 0 -1.9403858636 1.6017977471 0.3594277309 0 1.4413647843 2.4830362964 -0.2728821143 0 -3.258806806 -1.4719451352 -0.6399337807 0 -3.1746389549 -1.7191656199 -1.5697069324 0 0.3164981115 -0.2514399175 1.3761192167 0 -0.5971747546 1.0062620479 1.1296515196 0 -2.426276424 -1.7629577479 -0.2280485165 0 0.3148119274 -0.6033380835 2.2749011059 0 0.6782179954 3.0449416691 -0.5615874808 0 0.5569026873 2.858222364 -1.5015625793 0 2.5141463134 1.3913610374 0.5614960062 0 1.817785031 0.8434907759 0.9719803058 0 2.9594573974 0.76826698 -0.0485045204 0 -3.1884242324 1.2355216896 -0.4152365707 0 -3.9795221927 1.5017260113 0.071079866 0 -3.2437425365 0.2512360549 -0.5029870886 0 3.5487653845 -0.7151103516 -1.0060506065 0 2.8413176686 -1.2869656795 -0.6630877246 0 3.3464475914 -0.6071209995 -1.9438258643 0 0.2358364358 -1.284363807 0.3582413205 0 1.4271021908 -2.0697968958 0.3126988886 0 -0.8524319329 -2.178358219 0.6048427328 0 0.0503412908 -0.6603666672 -0.887465725