Gaussian 16 GINC-CIBELES2-300 LAMSABHI Optimization 6Agua-BF3 CONF83 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9495,.5396,.0923;.0108,.7031,1.1102;.8147,1.558,-.8532;2.2292,.5337,.6275;.7375,-.7598,-.6233;.6988,-1.6038,-.0278;-.0312,-.7897,-1.333;-1.0959,2.5997,-.8264;-2.7772,1.3002,-1.1352;2.0003,-1.1982,3.0681;-1.055,-.8715,-2.3427;-1.8603,-.3716,-2.0323;.653,-2.7965,.8582;1.4154,-3.3492,.6529;-.7341,-.3842,-3.1103;.8314,-2.4356,1.7605;-3.1616,.4715,-1.4972;-3.6372,.7478,-2.2872;-1.9875,2.7227,-.4814;-1.8981,2.5014,.4515;1.1641,-1.6411,3.2484;.5228,-.9224,3.2621; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212319/Gau-6585.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212319/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF8 #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 6Agua-BF3 CONF83 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.3943 1.3961 1.3872 1.4985 1.0337 1.0467 1.4865 1.4402 0.9638 0.9826 1.7534 0.9632 0.9974 0.9642 1.6403 0.9638 0.988 1.7192 0.9627 0.963 0.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 110.1155 109.8683 110.7974 110.6989 107.1876 108.1246 115.9905 116.907 109.8577 109.1012 107.0273 105.2565 107.9859 104.2288 105.1428 104.0867 104.6888 105.7674 100.3491 103.3886 102.5049 102.6197 103.7375 103.1953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 9 12 16 6 7 9 12 16 13 11 19 17 21 13 11 19 17 21 22 8 1 1 1 22 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.6132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.1165 176.1628 178.6305 173.7766 180.4876 178.6952 179.4416 179.7966 180.4612 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 20 -52.9984 79.1608 -173.1681 -41.0088 67.4557 -160.385 -40.3234 73.4356 95.481 -150.7601 -114.354 -3.1027 110.4397 -138.3091 44.509 154.4772 -69.7074 40.2608 -55.8325 50.9773 56.5588 163.3685 11.0612 -94.8781 -99.4278 154.6329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 662.9129347729 22 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= 292 RedAO= T EigKep= 2.42D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 72 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00020 0.00117 0.00277 0.00452 0.00548 0.01002 0.01060 0.01201 0.01372 0.01691 0.01940 0.02484 0.02552 0.03003 0.03155 0.03861 0.03965 0.04330 0.04496 0.05410 0.05894 0.06086 0.06998 0.07611 0.08520 0.09299 0.10128 0.10648 0.11010 0.11249 0.11777 0.12529 0.12615 0.12810 0.13978 0.15568 0.16209 0.18777 0.19618 0.24889 0.25975 0.31136 0.36947 0.38824 0.41651 0.43289 0.44721 0.49333 0.49993 0.51355 0.52755 0.54503 0.54696 0.54858 0.54952 0.56963 0.67372 0.94089 3.73448 -3.65738214e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.67545 2.66189 2.63211 2.82127 1.93709 1.95438 2.90785 2.83024 1.83583 1.85973 3.36058 1.82484 1.87553 1.82519 3.22143 1.82550 1.86428 3.34316 1.82392 1.82488 1.83611 1.90294 1.91972 1.92838 1.94144 1.87726 1.89383 2.00253 2.01058 1.91036 1.91217 1.91274 1.84835 1.92194 1.77011 1.84640 1.84819 1.83920 1.93842 1.75695 1.82931 1.91401 1.94858 1.83338 1.68613 3.08775 3.16560 3.03388 3.08837 2.91659 3.12547 3.13829 3.10480 3.19821 3.01411 -1.09775 1.14443 3.11018 -0.93082 1.00819 -3.03282 -0.34525 1.68058 1.94519 -2.31216 -1.44336 0.50091 2.57110 -1.76782 0.80009 2.79960 -1.26569 0.73382 -1.95311 -0.07652 0.01728 1.89386 -0.37943 -2.28789 -2.42481 1.94992 -0.00005 0.00001 0.00005 0.00014 -0.00004 0.00008 -0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00005 0.00002 0.00006 0.00002 0.00005 -0.00003 -0.00003 0.00010 0.00013 0.00006 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00000 0.00014 -0.00011 0.00033 -0.00009 -0.00010 0.00002 -0.00003 0.00000 0.00019 -0.00009 -0.00007 -0.00003 0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00008 0.00043 0.00019 0.00035 -0.00003 -0.00000 -0.00009 -0.00000 -0.00001 0.00004 -0.00002 -0.00005 -0.00001 -0.00004 -0.00000 -0.00003 -0.00010 0.00000 -0.00001 0.00009 0.00004 0.00004 -0.00008 -0.00007 0.00009 0.00006 -0.00000 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00006 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00006 -0.00004 0.00000 0.00001 -0.00013 -0.00001 -0.00001 -0.00000 -0.00009 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00003 0.00003 -0.00005 0.00004 -0.00000 -0.00005 0.00002 -0.00002 0.00011 0.00006 0.00004 0.00004 0.00002 0.00006 -0.00004 -0.00001 0.00001 0.00004 -0.00003 -0.00013 0.00003 0.00004 0.00002 0.00010 -0.00008 -0.00014 -0.00006 -0.00011 -0.00006 -0.00011 0.00021 0.00024 0.00017 0.00020 -0.00006 -0.00005 0.00002 0.00003 0.00009 0.00008 0.00009 0.00007 0.00006 0.00011 0.00001 0.00006 -0.00048 -0.00061 -0.00046 -0.00058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00006 -0.00004 0.00000 0.00001 -0.00013 -0.00001 -0.00001 -0.00000 -0.00009 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00003 0.00003 -0.00005 0.00004 -0.00000 -0.00005 0.00002 -0.00002 0.00011 0.00006 0.00004 0.00004 0.00002 0.00006 -0.00004 -0.00001 0.00001 0.00004 -0.00003 -0.00013 0.00003 0.00004 0.00002 0.00010 -0.00008 -0.00014 -0.00006 -0.00011 -0.00006 -0.00011 0.00021 0.00024 0.00017 0.00020 -0.00006 -0.00005 0.00002 0.00003 0.00009 0.00008 0.00009 0.00007 0.00006 0.00011 0.00001 0.00006 -0.00048 -0.00061 -0.00046 -0.00058 2.67546 2.66192 2.63210 2.82129 1.93710 1.95439 2.90779 2.83020 1.83583 1.85974 3.36045 1.82483 1.87552 1.82519 3.22134 1.82550 1.86428 3.34318 1.82393 1.82487 1.83610 1.90293 1.91972 1.92840 1.94144 1.87724 1.89384 2.00255 2.01057 1.91032 1.91218 1.91271 1.84838 1.92189 1.77015 1.84639 1.84813 1.83922 1.93840 1.75706 1.82937 1.91405 1.94862 1.83340 1.68619 3.08771 3.16559 3.03389 3.08841 2.91656 3.12534 3.13833 3.10484 3.19822 3.01421 -1.09783 1.14430 3.11012 -0.93094 1.00813 -3.03293 -0.34504 1.68082 1.94536 -2.31196 -1.44342 0.50086 2.57112 -1.76779 0.80018 2.79968 -1.26560 0.73390 -1.95305 -0.07642 0.01728 1.89392 -0.37991 -2.28849 -2.42527 1.94934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000435 0.000094 0.001125 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.950211e-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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4158 1.4086 1.3929 1.493 1.0251 1.0342 1.5388 1.4977 0.9715 0.9841 1.7783 0.9657 0.9925 0.9658 1.7047 0.966 0.9865 1.7691 0.9652 0.9657 0.9716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 109.0306 109.9918 110.4882 111.2363 107.5588 108.5084 114.7368 115.1977 109.4555 109.5592 109.592 105.9026 110.1191 101.42 105.7907 105.8933 105.3785 111.0632 100.6661 104.8119 109.6648 111.6452 105.0451 96.6081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 11 13 5 5 17 11 6 7 9 12 16 6 7 9 12 13 11 19 17 21 13 11 19 17 22 8 1 1 1 22 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.9149 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 181.3754 173.8287 176.9508 167.1085 179.076 179.8109 177.8919 183.2437 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 -62.8963 65.5712 178.2002 -53.3323 57.7649 -173.7676 -19.7815 96.2902 111.4512 -132.4771 -82.6985 28.7 147.3129 -101.2886 45.8419 160.4055 -72.5188 42.0449 -111.9049 -4.3845 0.9899 108.5102 -21.7399 -131.0862 -138.9313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0202979324 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9495,.5396,.0923;.0108,.7031,1.1102;.8147,1.5581,-.8532;2.2292,.5337,.6275;.7375,-.7598,-.6233;.6988,-1.6038,-.0278;-.0312,-.7897,-1.333;-1.0959,2.5997,-.8264;-2.7772,1.3002,-1.1351;2.0003,-1.1982,3.0681;-1.055,-.8715,-2.3427;-1.8603,-.3716,-2.0323;.653,-2.7965,.8582;1.4154,-3.3492,.6529;-.7341,-.3842,-3.1103;.8314,-2.4356,1.7605;-3.1616,.4715,-1.4972;-3.6372,.7478,-2.2872;-1.9875,2.7227,-.4814;-1.8981,2.5014,.4515;1.1641,-1.6411,3.2484;.5228,-.9224,3.2621; 0.000000 1.394263 0.000000 1.396120 2.287360 0.000000 1.387185 2.276597 2.289649 0.000000 1.498483 2.381822 2.330454 2.337311 0.000000 2.161401 2.662710 3.269865 2.709406 1.033721 0.000000 2.181873 2.863497 2.541285 3.271875 1.046684 1.702702 0.000000 3.044944 2.927911 2.176346 4.176007 3.832605 4.639869 3.588693 0.000000 3.996684 3.629243 3.612236 5.362760 4.105968 4.662857 3.456542 2.147253 0.000000 3.602731 3.377274 4.937457 3.001364 3.925984 3.382750 4.864526 6.259211 6.836202 0.000000 3.455231 3.941831 3.408471 4.645807 2.486353 2.995128 1.440239 3.788195 3.023387 6.222400 0.000000 3.638512 3.811959 3.502779 4.961678 2.980658 3.476349 2.002295 3.296490 2.107280 6.449866 0.997381 0.000000 3.435721 3.566883 4.681546 3.691576 2.520005 1.486480 3.049077 5.917417 5.702928 3.041840 4.107201 4.533443 0.000000 3.956543 4.313081 5.168159 3.967339 2.965371 2.005808 3.547878 6.624548 6.510956 3.286607 4.606042 5.177511 0.963788 0.000000 3.734220 4.421492 3.356491 4.857517 2.914042 3.611397 1.953748 3.775030 3.303469 6.805265 0.964154 1.558989 4.846899 5.251010 0.000000 3.413105 3.308732 4.772962 3.471980 2.915518 1.976797 3.608773 5.980107 5.946753 2.146423 4.779305 5.088318 0.987997 1.550005 5.512175 0.000000 4.408134 4.112904 4.172087 5.794722 4.181186 4.622550 3.378838 3.040728 0.982646 7.090395 2.637458 1.640258 5.547858 6.337911 3.037570 5.916731 0.000000 5.171344 4.985212 4.746866 6.554111 4.917221 5.425420 4.034502 3.467221 1.540139 8.015400 3.048401 2.115487 6.392298 7.138487 3.222824 6.818096 0.962656 0.000000 3.704154 3.256602 3.057302 4.878740 4.424181 5.112780 4.109686 0.963848 1.753419 6.623792 4.153617 3.463515 6.263262 7.052256 4.258507 6.291343 2.734627 3.143700 0.000000 3.476498 2.703993 3.154588 4.575712 4.328573 4.881162 4.183431 1.512039 2.175571 5.977460 4.460377 3.797954 5.894109 6.726702 4.729469 5.791142 3.084500 3.687860 0.963016 0.000000 3.842252 3.375970 5.213393 3.568360 3.993644 3.309319 4.810745 6.300523 6.587960 0.963223 6.064452 6.216463 2.703502 3.117260 6.753966 1.719225 6.759810 7.707283 6.548826 5.861696 0.000000 3.516731 2.744984 4.813846 3.460185 3.894770 3.364359 4.630321 5.633963 5.930107 1.515427 5.822914 5.832080 3.050853 3.673423 6.517432 2.154035 6.178046 7.133718 5.796752 5.047970 0.963335 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4175,-.8057,-.6638;-.3639,-1.0364,.7102;.7366,-1.2952,-1.2782;-1.5491,-1.4039,-1.1985;-.485,.6628,-.9545;-1.2331,1.1866,-.4701;.4133,1.1975,-.9039;2.43,-1.6131,.0514;3.0399,.1638,1.0912;-3.7279,-.7408,.7563;1.6285,1.9703,-.8799;2.1907,1.6706,-.1126;-2.3228,1.907,.2392;-2.9475,2.2266,-.4215;2.1292,1.7336,-1.6691;-2.8052,1.1969,.7283;3.0963,1.1431,1.1493;4.0085,1.349,.9207;2.8416,-1.5701,.9218;2.1125,-1.7564,1.5227;-3.5275,-.16,1.4982;-2.7819,-.5902,1.9306; 1.0266870 0.5357659 0.4729271 -24.64727 -24.64300 -24.64209 -19.15011 -19.14166 -19.13722 -19.13717 -19.13540 -19.12824 -6.85952 -1.20583 -1.16125 -1.15753 -1.05543 -1.03676 -1.03264 -1.02525 -1.01690 -1.00803 -0.58737 -0.57588 -0.54486 -0.54379 -0.54163 -0.53969 -0.53575 -0.53173 -0.50695 -0.49874 -0.44469 -0.43022 -0.42799 -0.42044 -0.41271 -0.40777 -0.39917 -0.39881 -0.39096 -0.38478 -0.37128 -0.35781 -0.34170 -0.33613 -0.33327 -0.33079 -0.32677 -0.00670 0.01203 0.02673 0.03121 0.06554 0.07358 0.08517 0.09473 0.10531 0.12286 0.12628 0.13253 0.13884 0.14279 0.15499 0.15676 0.16557 0.16585 0.17127 0.17662 0.18528 0.19171 0.19491 0.20169 0.21025 0.21536 0.23382 0.23729 0.24397 0.24945 0.25817 0.26421 0.26807 0.27588 0.27765 0.28334 0.28915 0.30424 0.30820 0.31590 0.31900 0.33024 0.33445 0.34211 0.34694 0.35977 0.37130 0.38265 0.39230 0.40530 0.41610 0.43471 0.47264 0.48494 0.49603 0.50367 0.50741 0.51249 0.52017 0.53766 0.54982 0.56405 0.57070 0.57303 0.58083 0.58606 0.63712 0.64462 0.66054 0.67784 0.70336 0.76183 0.91323 0.92683 0.94332 0.95021 0.95776 0.96671 0.96979 0.98207 1.00368 1.01165 1.01488 1.01955 1.03448 1.05620 1.06395 1.08521 1.10525 1.11717 1.13050 1.19041 1.21199 1.22700 1.24932 1.27431 1.27665 1.29748 1.30310 1.31289 1.32074 1.32250 1.34881 1.35566 1.37062 1.38171 1.38905 1.39890 1.40634 1.41951 1.42695 1.43741 1.45116 1.46200 1.46916 1.50715 1.53387 1.53541 1.55450 1.56287 1.61425 1.62228 1.63591 1.64647 1.65313 1.68249 1.69034 1.71866 1.74878 1.77186 1.78141 1.83172 1.90391 1.96684 1.97241 1.99237 2.01084 2.01781 2.02113 2.03197 2.07259 2.08598 2.11541 2.14119 2.28156 2.29749 2.31101 2.34191 2.37115 2.37925 2.40660 2.42384 2.59285 2.60122 2.63364 2.64329 2.66558 2.68961 2.70836 2.74928 2.77661 2.80309 2.83398 2.89803 3.07053 3.08488 3.09703 3.10858 3.12030 3.12937 3.14865 3.16439 3.16914 3.21860 3.24314 3.26488 3.30226 3.30540 3.31588 3.32064 3.34949 3.47734 3.57682 3.66536 3.68264 3.69862 3.71255 3.77910 3.79956 3.80706 3.80916 3.82369 3.83294 3.84443 3.87145 3.87893 3.89723 3.89826 3.90645 3.92401 3.93909 3.97033 3.98191 4.10208 4.26022 4.28087 4.39717 4.64803 4.66168 4.97677 4.99363 5.00121 5.01077 5.01748 5.08118 5.33881 5.38366 5.39537 5.39730 5.42960 5.59002 5.59319 5.60455 5.65610 5.66974 5.68040 5.85158 6.29967 6.33115 6.35234 6.38201 6.41170 6.45187 6.47884 6.58033 6.61553 14.56946 49.87338 49.88272 49.89564 49.90952 49.93177 49.96097 66.83108 66.83777 66.85474 1-A. 0.7612 2.2216 -0.7126 2.4541 -42.9802 -68.4583 -64.4725 3.4897 -2.7010 -11.9569 15.6568 -9.8213 -5.8355 3.4897 -2.7010 -11.9569 25.2597 -12.6745 -1.5556 -14.7482 40.1587 -41.3144 10.9365 -0.5415 -3.4766 10.7027 -1467.9229 -765.1441 -423.0764 156.6200 76.9198 -9.8167 -26.4690 -22.2035 -44.9244 -373.5619 -410.2266 -191.1880 -42.3870 -1.1136 2.3188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0143,.5174,.0132;.0373,.5435,1.0375;.7793,1.5867,-.873;2.2891,.5936,.5691;.9146,-.7486,-.7719;1.097,-1.6021,-.2344;.0413,-.8629,-1.3139;-.8309,2.5165,-.673;-2.6834,1.3898,-.8845;.8785,-1.4664,3.5554;-1.2121,-1.0613,-2.1094;-1.9273,-.4713,-1.7552;1.3181,-2.8533,.6337;2.2633,-3.0266,.7323;-1.0647,-.7801,-3.0216;1.0099,-2.5362,1.5155;-3.1116,.5152,-1.0269;-3.8431,.6842,-1.6335;-1.7336,2.8748,-.6496;-1.849,3.1948,.2542;.2509,-1.6487,2.8445;.1517,-.8048,2.3731; 0.000000 1.415788 0.000000 1.408612 2.299830 0.000000 1.392854 2.300627 2.312045 0.000000 1.492953 2.390192 2.341363 2.342899 0.000000 2.135519 2.710088 3.267643 2.624540 1.025066 0.000000 2.147845 2.739927 2.596058 3.274187 1.034216 1.681242 0.000000 2.805802 2.751834 1.870170 3.869777 3.703732 4.568703 3.548537 0.000000 3.903787 3.436854 3.468268 5.241404 4.186926 4.864718 3.561234 2.178484 0.000000 4.062082 3.329684 5.379787 3.892495 4.386539 3.798498 4.977483 6.055152 6.368396 0.000000 3.457543 3.746914 3.536385 4.708718 2.531734 3.023322 1.497698 3.874194 3.110081 6.051832 0.000000 3.571837 3.562137 3.512744 4.931045 3.019991 3.569110 2.055092 3.361624 2.189375 6.088131 0.992489 0.000000 3.440725 3.652630 4.719538 3.581702 2.562866 1.538767 3.063528 5.929664 6.026598 3.263919 4.139792 4.681188 0.000000 3.825768 4.218265 5.105047 3.623997 3.044790 2.079324 3.715628 6.501941 6.825487 3.510276 4.900619 5.502581 0.966011 0.000000 3.900735 4.409376 3.690290 5.101809 2.996622 3.621778 2.036191 4.054450 3.449030 6.892278 0.965848 1.563077 4.830809 5.496676 0.000000 3.403057 3.264744 4.770352 3.511093 2.904609 1.985498 3.426940 5.805851 5.900240 2.307080 4.500322 4.856828 0.986536 1.557273 5.288961 0.000000 4.254963 3.765362 4.038637 5.632153 4.227547 4.777418 3.452798 3.054811 0.984127 6.391008 2.695354 1.704706 5.807445 6.672955 3.137870 5.723765 0.000000 5.131654 4.712882 4.770688 6.516443 5.042909 5.620489 4.193321 3.654207 1.550442 7.337747 3.193016 2.240594 6.655211 7.526940 3.433783 6.621065 0.965179 0.000000 3.680788 3.379027 2.832678 4.782451 4.489661 5.313042 4.190707 0.971480 1.778343 6.584189 4.230335 3.529357 6.615995 7.260287 4.408197 6.441551 2.758406 3.196347 0.000000 3.927474 3.346805 3.280916 4.897867 4.923438 5.650522 4.743075 1.534922 2.291476 6.329600 4.909813 4.181403 6.837686 7.472955 5.210149 6.527482 3.227329 3.720609 0.965685 0.000000 3.645572 2.848861 4.956456 3.789402 3.785304 3.193351 4.237162 5.558007 5.634401 0.965664 5.198679 5.223779 2.734543 3.226457 6.074181 1.769127 5.565620 6.500360 6.050522 5.880311 0.000000 2.839234 1.901249 4.080530 3.127108 3.236688 2.885920 3.689152 4.612546 4.844107 1.537426 4.692420 4.634299 2.929588 3.476732 5.530195 2.114117 4.894047 5.850485 5.121641 4.948691 0.971628 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3683,-.9643,-.5342;-.2298,-.8027,.8655;.8552,-1.4141,-1.068;-1.3989,-1.8596,-.8105;-.6892,.3421,-1.1818;-1.5802,.7574,-.8915;.0575,1.0557,-1.1273;2.3394,-1.3842,.0694;2.9349,.5372,.9059;-3.1951,-.4326,2.3341;1.1167,2.1126,-1.0651;1.7543,1.9014,-.3344;-2.8958,1.3648,-.3738;-3.6468,.9827,-.8463;1.6348,2.1003,-1.8802;-2.9362,.9938,.5394;2.7472,1.4994,.9917;3.6062,1.9346,.9264;3.1161,-1.2097,.6263;2.9446,-1.6896,1.4465;-2.5633,.2612,2.1059;-1.7629,-.2103,1.8212; 0.9789197 0.5733024 0.5119864 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.27D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 2.99473958e-01 8.74038544e-01 -2.80377584e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.002099653 -0.006545854 -0.004206567 -0.006545899 0.000290674 0.006320586 -0.002489075 0.007049835 -0.006503306 0.009534537 -0.000489065 0.004293666 -0.000468960 -0.001955633 -0.000335836 0.000530088 0.004212404 -0.001904156 0.002742302 0.001151263 0.003256150 0.005767741 -0.001031505 -0.001584273 0.000486527 0.001872157 0.001289184 0.003680111 0.001099338 -0.000122008 -0.001490611 -0.001592931 -0.001292708 0.000076014 -0.000267696 -0.000104000 -0.001656583 -0.001864518 0.000882270 0.001586625 -0.002211745 -0.000801546 0.000725666 0.000505126 -0.002343825 0.000115030 0.000085119 0.000874616 -0.001098243 -0.001780764 0.001018907 -0.002565154 0.000493597 -0.002390152 -0.002801716 0.001059167 -0.001314248 -0.000419189 -0.000240776 0.003965346 -0.000489888 -0.002368438 0.000739668 -0.003119669 0.002530246 0.000262230 0.009534537 0.002896476 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588685974960 -783.588686461687 -0.000000486727 -783.588686464099 -0.000000002413 -783.588686466373 -0.000000002273 -783.588686466509 -0.000000000137 -783.588686467 5 7.810591837086e+02 -3.195693391294e+03 9.629134826750e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT53795.400S Fri Sep 30 03:47:01 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.939662 -0.407044 -0.421105 -0.427293 -0.959790 0.580280 0.615602 0.312347 0.430633 0.299519 -0.778232 0.487820 -0.770539 0.335131 0.322694 0.445351 -0.760736 0.324088 -0.597706 0.301317 -0.575280 0.303279 -0.00000 -24.65821 -24.65470 -24.65079 -19.16591 -19.13783 -19.13622 -19.13462 -19.13318 -19.12671 -6.87383 -1.21246 -1.16972 -1.16592 -1.06625 -1.03084 -1.02727 -1.02100 -1.01536 -1.00678 -0.59773 -0.58526 -0.54980 -0.54518 -0.54458 -0.54162 -0.53327 -0.52982 -0.51143 -0.50380 -0.44592 -0.43397 -0.42887 -0.42408 -0.41260 -0.41061 -0.40519 -0.39925 -0.39324 -0.38650 -0.38002 -0.36914 -0.34378 -0.33558 -0.33032 -0.32950 -0.32605 -0.00546 0.01523 0.02712 0.03053 0.06934 0.06994 0.08871 0.09821 0.10211 0.12230 0.12498 0.13603 0.13897 0.14736 0.15203 0.16079 0.16340 0.17189 0.17477 0.18028 0.18791 0.19120 0.19686 0.20076 0.21468 0.22047 0.22787 0.23035 0.24050 0.25254 0.25531 0.26193 0.26839 0.27175 0.27312 0.28084 0.28765 0.29666 0.29953 0.30218 0.31342 0.32524 0.32869 0.33726 0.35127 0.35619 0.37202 0.38155 0.39398 0.40755 0.41930 0.43644 0.46160 0.47485 0.49889 0.50958 0.51315 0.51810 0.52095 0.53013 0.54448 0.54651 0.56374 0.56882 0.59498 0.60866 0.62898 0.64580 0.65782 0.67328 0.69610 0.75656 0.91097 0.93140 0.95660 0.95787 0.96383 0.98185 0.98313 1.00341 1.00883 1.01228 1.02426 1.02722 1.04249 1.07285 1.08116 1.09184 1.10623 1.11701 1.12266 1.17432 1.21982 1.23058 1.23731 1.26047 1.27059 1.28153 1.29216 1.30823 1.31525 1.33654 1.34596 1.34955 1.36111 1.37856 1.38524 1.38723 1.39006 1.40458 1.41042 1.41929 1.44490 1.46304 1.47217 1.49534 1.50132 1.52693 1.53494 1.55413 1.60040 1.60799 1.62063 1.63164 1.64332 1.65977 1.69352 1.72683 1.73511 1.76849 1.77006 1.82418 1.87030 1.94844 1.97702 2.01132 2.01390 2.01979 2.02863 2.03278 2.05722 2.09260 2.19461 2.22182 2.26806 2.27899 2.31449 2.34360 2.35247 2.37177 2.39623 2.42481 2.57206 2.59545 2.60570 2.63290 2.65570 2.69173 2.70154 2.72211 2.75068 2.77240 2.82027 2.87424 3.08293 3.08555 3.09369 3.10608 3.11674 3.12584 3.14527 3.15772 3.17482 3.19801 3.23975 3.25664 3.28568 3.29723 3.30205 3.32551 3.33339 3.45883 3.59193 3.68115 3.68627 3.69785 3.71342 3.77177 3.78855 3.79890 3.80212 3.81281 3.83000 3.83816 3.87181 3.88025 3.88733 3.89939 3.90490 3.91745 3.92174 3.95048 3.96592 4.08102 4.23341 4.25744 4.37739 4.63472 4.64985 4.98122 4.98822 5.00300 5.00570 5.00943 5.07613 5.33227 5.37347 5.38085 5.40764 5.42191 5.54219 5.61535 5.62685 5.65018 5.66152 5.66571 5.77832 6.30434 6.32437 6.36697 6.39137 6.41089 6.45966 6.50935 6.61561 6.64460 14.53599 49.86309 49.86996 49.88705 49.90088 49.92141 49.95331 66.82026 66.83029 66.85073 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 B F F F O H H H H H O H O H H H O H O H O H 0.904719 -0.402728 -0.401006 -0.396420 -0.879970 0.574957 0.588246 0.328094 0.419602 0.320035 -0.766952 0.465567 -0.747393 0.332005 0.330055 0.432891 -0.753316 0.327196 -0.649134 0.309160 -0.645895 0.310288 0.00000 -2.41945576e-02 4.57967346e-01 -7.14140360e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0615 1.1640 -0.0182 1.1658 -37.1538 -70.1372 -59.5316 9.9727 -0.7361 -14.4528 18.4537 -14.5297 -3.9241 9.9727 -0.7361 -14.4528 -46.4148 -13.7176 -11.5324 33.5766 22.9049 11.6410 6.5480 -7.5283 8.3251 0.1901 -1149.0821 -755.1405 -491.6213 191.6904 31.4407 38.9295 -24.7315 -10.7890 -74.2205 -346.5637 -260.7259 -183.0389 -74.2498 -0.8811 23.5455 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5886865 8.459E-9 4.924E-5 -0.2929802,-8.1345201,8.4275003,-12.6155741,9.8702521,1.4972627 C01 [X(B1F3H12O6)] -0.2174364 -0.3793467 -0.1385204 0.000030608 0.000101326 0.000118856 0.000023232 0.000007413 -0.000049551 0.000026467 -0.000014407 -0.000029385 0.000045257 -0.000011170 0.000035175 0.000006572 -0.000151175 -0.000045105 -0.000049564 0.000017825 -0.000001054 -0.000078735 0.000042414 0.000040120 0.000031706 -0.000028357 -0.000007816 0.000013278 -0.000006895 0.000008740 0.000036469 0.000009519 0.000035741 -0.000026276 -0.000028678 0.000028415 0.000008824 0.000004583 0.000012133 -0.000037492 0.000010618 0.000004434 0.000037068 -0.000033795 -0.000002678 0.000018407 0.000000833 -0.000060168 -0.000027507 -0.000003395 -0.000002994 0.000074882 -0.000038290 0.000078332 -0.000059584 0.000049567 -0.000073449 0.000031032 0.000005290 -0.000142202 -0.000068577 0.000066670 0.000099287 -0.000031175 -0.000053942 -0.000014003 -0.000004896 0.000054045 -0.000032828 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0143,.5174,.0132;.0373,.5435,1.0375;.7793,1.5867,-.873;2.2891,.5936,.5691;.9146,-.7486,-.7719;1.097,-1.6021,-.2344;.0413,-.8629,-1.3139;-.8309,2.5165,-.673;-2.6834,1.3898,-.8845;.8785,-1.4664,3.5554;-1.2121,-1.0613,-2.1094;-1.9273,-.4713,-1.7552;1.3181,-2.8533,.6337;2.2633,-3.0266,.7323;-1.0647,-.7801,-3.0216;1.0099,-2.5362,1.5155;-3.1116,.5152,-1.0269;-3.8431,.6842,-1.6335;-1.7336,2.8748,-.6496;-1.849,3.1948,.2542;.2509,-1.6487,2.8445;.1517,-.8048,2.3731; Gaussian 16 GINC-CIBELES2-300 LAMSABHI Optimization 6Agua-BF3 CONF83 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0143,.5174,.0132;.0373,.5435,1.0375;.7793,1.5867,-.873;2.2891,.5936,.5691;.9146,-.7486,-.7719;1.097,-1.6021,-.2344;.0413,-.8629,-1.3139;-.8309,2.5165,-.673;-2.6834,1.3898,-.8845;.8785,-1.4664,3.5554;-1.2121,-1.0613,-2.1094;-1.9273,-.4713,-1.7552;1.3181,-2.8533,.6337;2.2633,-3.0266,.7323;-1.0647,-.7801,-3.0216;1.0099,-2.5362,1.5155;-3.1116,.5152,-1.0269;-3.8431,.6842,-1.6335;-1.7336,2.8748,-.6496;-1.849,3.1948,.2542;.2509,-1.6487,2.8445;.1517,-.8048,2.3731; Optimization 6Agua-BF3 CONF83 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF83/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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4158 1.4086 1.3929 1.493 1.0251 1.0342 1.5388 1.4977 0.9715 0.9841 1.7783 0.9657 0.9925 0.9658 1.7047 0.966 0.9865 1.7691 0.9652 0.9657 0.9716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 109.0306 109.9918 110.4882 111.2363 107.5588 108.5084 114.7368 115.1977 109.4555 109.5592 109.592 105.9026 110.1191 101.42 105.7907 105.8933 105.3785 111.0632 100.6661 104.8119 109.6648 111.6452 105.0451 96.6081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 9 12 16 6 7 9 12 16 13 11 19 17 21 13 11 19 17 21 22 8 1 1 1 22 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.9149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3754 173.8287 176.9508 167.1085 179.076 179.8109 177.8919 183.2437 172.6956 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 20 -62.8963 65.5712 178.2002 -53.3323 57.7649 -173.7676 -19.7815 96.2902 111.4512 -132.4771 -82.6985 28.7 147.3129 -101.2886 45.8419 160.4055 -72.5188 42.0449 -111.9049 -4.3845 0.9899 108.5102 -21.7399 -131.0862 -138.9313 111.7224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00165 0.00019 0.00074 0.00127 0.00338 0.00521 0.00606 0.00772 0.00850 0.00897 0.00944 0.01026 0.01108 0.01259 0.01375 0.01486 0.01714 0.01938 0.01994 0.02208 0.02350 0.02505 0.02639 0.02904 0.03201 0.03239 0.03907 0.04172 0.04448 0.04772 0.06894 0.07309 0.07606 0.07885 0.08093 0.08451 0.08780 0.10069 0.10890 0.14690 0.18232 0.18884 0.27167 0.28679 0.33260 0.33797 0.35174 0.39441 0.43180 0.45389 0.46172 0.49259 0.49381 0.52410 0.52446 0.52542 0.52594 0.52738 0.76339 1.41660 Angle between quadratic step and forces= 80.04 degrees. 1 2 3 4 0.07066139 0.00169316 0.00000196 0.00000000 0.00128449 0.00006434 0.00006433 0.00006433 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.67545 2.66189 2.63211 2.82127 1.93709 1.95438 2.90785 2.83024 1.83583 1.85973 3.36058 1.82484 1.87553 1.82519 3.22143 1.82550 1.86428 3.34316 1.82392 1.82488 1.83611 1.90294 1.91972 1.92838 1.94144 1.87726 1.89383 2.00253 2.01058 1.91036 1.91217 1.91274 1.84835 1.92194 1.77011 1.84640 1.84819 1.83920 1.93842 1.75695 1.82931 1.91401 1.94858 1.83338 1.68613 3.08775 3.16560 3.03388 3.08837 2.91659 3.12547 3.13829 3.10480 3.19821 3.01411 -1.09775 1.14443 3.11018 -0.93082 1.00819 -3.03282 -0.34525 1.68058 1.94519 -2.31216 -1.44336 0.50091 2.57110 -1.76782 0.80009 2.79960 -1.26569 0.73382 -1.95311 -0.07652 0.01728 1.89386 -0.37943 -2.28789 -2.42481 1.94992 -0.00005 0.00001 0.00005 0.00014 -0.00004 0.00008 -0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00005 0.00002 0.00006 0.00002 0.00005 -0.00003 -0.00003 0.00010 0.00013 0.00006 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00000 0.00014 -0.00011 0.00033 -0.00009 -0.00010 0.00002 -0.00003 0.00000 0.00019 -0.00009 -0.00007 -0.00003 0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00008 0.00043 0.00019 0.00035 -0.00003 -0.00000 -0.00009 -0.00000 -0.00001 0.00004 -0.00002 -0.00005 -0.00001 -0.00004 -0.00000 -0.00003 -0.00010 0.00000 -0.00001 0.00009 0.00004 0.00004 -0.00008 -0.00007 0.00009 0.00006 -0.00000 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00006 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00060 -0.00047 0.00057 0.00032 -0.00051 -0.00022 0.00044 0.00005 0.00043 0.00021 -0.00563 0.00014 -0.00004 0.00026 0.00146 0.00018 0.00024 -0.00267 0.00015 0.00029 0.00004 0.00055 -0.00059 0.00055 -0.00002 0.00015 -0.00062 0.00234 0.00788 0.00027 0.01690 -0.00639 -0.00330 -0.00071 -0.00294 -0.00117 -0.01404 0.00096 -0.01053 0.01889 0.00326 -0.00292 -0.00026 0.00026 0.00318 0.00403 0.01561 -0.00821 0.01447 0.00064 -0.00063 -0.01049 0.01193 -0.02442 0.00808 0.00823 0.01847 0.00716 0.01740 0.00744 0.01769 0.01556 0.01970 0.03173 0.03587 -0.00665 -0.00901 -0.02122 -0.02358 -0.02812 -0.04587 -0.02485 -0.04260 0.00665 0.00813 0.00393 0.00542 -0.01496 -0.02499 0.00143 -0.00861 -0.00060 -0.00047 0.00057 0.00032 -0.00051 -0.00022 0.00044 0.00005 0.00043 0.00021 -0.00563 0.00014 -0.00004 0.00026 0.00146 0.00018 0.00024 -0.00267 0.00015 0.00029 0.00004 0.00055 -0.00059 0.00055 -0.00002 0.00015 -0.00062 0.00230 0.00786 0.00023 0.01696 -0.00622 -0.00324 -0.00071 -0.00294 -0.00117 -0.01414 0.00064 -0.01047 0.01890 0.00327 -0.00291 -0.00026 0.00026 0.00318 0.00404 0.01560 -0.00820 0.01449 0.00064 -0.00062 -0.01048 0.01198 -0.02445 0.00808 0.00822 0.01848 0.00715 0.01741 0.00744 0.01770 0.01554 0.01970 0.03174 0.03589 -0.00666 -0.00903 -0.02121 -0.02357 -0.02836 -0.04577 -0.02495 -0.04236 0.00664 0.00812 0.00394 0.00542 -0.01506 -0.02508 0.00152 -0.00851 2.67485 2.66142 2.63268 2.82160 1.93659 1.95416 2.90829 2.83029 1.83626 1.85994 3.35495 1.82498 1.87549 1.82545 3.22289 1.82568 1.86452 3.34050 1.82408 1.82517 1.83615 1.90349 1.91913 1.92894 1.94142 1.87741 1.89320 2.00484 2.01844 1.91059 1.92913 1.90652 1.84511 1.92123 1.76717 1.84522 1.83405 1.83984 1.92795 1.77585 1.83258 1.91110 1.94832 1.83364 1.68931 3.09178 3.18120 3.02568 3.10287 2.91723 3.12485 3.12782 3.11678 3.17376 3.02219 -1.08953 1.16291 3.11733 -0.91342 1.01562 -3.01512 -0.32971 1.70028 1.97693 -2.27627 -1.45002 0.49189 2.54988 -1.79139 0.77173 2.75383 -1.29064 0.69146 -1.94646 -0.06840 0.02121 1.89928 -0.39449 -2.31297 -2.42329 1.94141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000435 0.000094 0.256505 0.071115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.996650e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 668.1415325684 22 22 22 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) -0.0204462512 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.415788 0.000000 1.408612 2.299830 0.000000 1.392854 2.300627 2.312045 0.000000 1.492953 2.390192 2.341363 2.342899 0.000000 2.135519 2.710088 3.267643 2.624540 1.025066 0.000000 2.147845 2.739927 2.596058 3.274187 1.034216 1.681242 0.000000 2.805802 2.751834 1.870170 3.869777 3.703732 4.568703 3.548537 0.000000 3.903787 3.436854 3.468268 5.241404 4.186926 4.864718 3.561234 2.178484 0.000000 4.062082 3.329684 5.379787 3.892495 4.386539 3.798498 4.977483 6.055152 6.368396 0.000000 3.457543 3.746914 3.536385 4.708718 2.531734 3.023322 1.497698 3.874194 3.110081 6.051832 0.000000 3.571837 3.562137 3.512744 4.931045 3.019991 3.569110 2.055092 3.361624 2.189375 6.088131 0.992489 0.000000 3.440725 3.652630 4.719538 3.581702 2.562866 1.538767 3.063528 5.929664 6.026598 3.263919 4.139792 4.681188 0.000000 3.825768 4.218265 5.105047 3.623997 3.044790 2.079324 3.715628 6.501941 6.825487 3.510276 4.900619 5.502581 0.966011 0.000000 3.900735 4.409376 3.690290 5.101809 2.996622 3.621778 2.036191 4.054450 3.449030 6.892278 0.965848 1.563077 4.830809 5.496676 0.000000 3.403057 3.264744 4.770352 3.511093 2.904609 1.985498 3.426940 5.805851 5.900240 2.307080 4.500322 4.856828 0.986536 1.557273 5.288961 0.000000 4.254963 3.765362 4.038637 5.632153 4.227547 4.777418 3.452798 3.054811 0.984127 6.391008 2.695354 1.704706 5.807445 6.672955 3.137870 5.723765 0.000000 5.131654 4.712882 4.770688 6.516443 5.042909 5.620489 4.193321 3.654207 1.550442 7.337747 3.193016 2.240594 6.655211 7.526940 3.433783 6.621065 0.965179 0.000000 3.680788 3.379027 2.832678 4.782451 4.489661 5.313042 4.190707 0.971480 1.778343 6.584189 4.230335 3.529357 6.615995 7.260287 4.408197 6.441551 2.758406 3.196347 0.000000 3.927474 3.346805 3.280916 4.897867 4.923438 5.650522 4.743075 1.534922 2.291476 6.329600 4.909813 4.181403 6.837686 7.472955 5.210149 6.527482 3.227329 3.720609 0.965685 0.000000 3.645572 2.848861 4.956456 3.789402 3.785304 3.193351 4.237162 5.558007 5.634401 0.965664 5.198679 5.223779 2.734543 3.226457 6.074181 1.769127 5.565620 6.500360 6.050522 5.880311 0.000000 2.839234 1.901249 4.080530 3.127108 3.236688 2.885920 3.689152 4.612546 4.844107 1.537426 4.692420 4.634299 2.929588 3.476732 5.530195 2.114117 4.894047 5.850485 5.121641 4.948691 0.971628 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3683,-.9643,-.5342;-.2298,-.8027,.8655;.8552,-1.4141,-1.068;-1.3989,-1.8596,-.8105;-.6892,.3421,-1.1818;-1.5802,.7574,-.8915;.0575,1.0557,-1.1273;2.3394,-1.3842,.0694;2.9349,.5372,.9059;-3.1951,-.4326,2.3341;1.1167,2.1126,-1.0651;1.7543,1.9014,-.3344;-2.8958,1.3648,-.3738;-3.6468,.9827,-.8463;1.6348,2.1003,-1.8802;-2.9362,.9938,.5394;2.7472,1.4994,.9917;3.6062,1.9346,.9264;3.1161,-1.2097,.6263;2.9446,-1.6896,1.4465;-2.5633,.2612,2.1059;-1.7629,-.2103,1.8212; 0.9789197 0.5733024 0.5119864 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= 292 RedAO= T EigKep= 2.27D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588686466518 -783.588686467 1 7.810592084037e+02 -3.195693388991e+03 9.629134556777e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.03D+01 9.54D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.61D+00 1.31D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.42D-02 2.20D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 6.90D-05 8.03D-04. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.38D-07 3.02D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.97D-10 1.10D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.77D-13 3.38D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 2.31D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.400 0.533 79.455 0.891 -1.256 79.548 80.002 1.385 74.308 0.714 -1.062 75.564 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5814.400S Fri Sep 30 03:59:09 2022 -24.65821 -24.65470 -24.65079 -19.16591 -19.13783 -19.13622 -19.13462 -19.13318 -19.12670 -6.87383 -1.21246 -1.16972 -1.16592 -1.06625 -1.03084 -1.02727 -1.02100 -1.01535 -1.00678 -0.59773 -0.58526 -0.54980 -0.54518 -0.54458 -0.54162 -0.53327 -0.52982 -0.51143 -0.50380 -0.44592 -0.43397 -0.42887 -0.42408 -0.41260 -0.41061 -0.40519 -0.39925 -0.39324 -0.38650 -0.38002 -0.36914 -0.34378 -0.33558 -0.33032 -0.32950 -0.32605 -0.00546 0.01523 0.02712 0.03053 0.06934 0.06994 0.08871 0.09821 0.10211 0.12230 0.12498 0.13603 0.13897 0.14736 0.15203 0.16079 0.16340 0.17189 0.17477 0.18028 0.18791 0.19120 0.19686 0.20076 0.21468 0.22047 0.22787 0.23035 0.24050 0.25254 0.25531 0.26193 0.26839 0.27175 0.27312 0.28084 0.28765 0.29666 0.29953 0.30218 0.31342 0.32524 0.32869 0.33726 0.35127 0.35619 0.37202 0.38155 0.39398 0.40755 0.41930 0.43644 0.46160 0.47485 0.49889 0.50958 0.51315 0.51810 0.52095 0.53013 0.54448 0.54651 0.56374 0.56882 0.59498 0.60866 0.62898 0.64580 0.65782 0.67328 0.69610 0.75656 0.91097 0.93140 0.95660 0.95787 0.96383 0.98185 0.98313 1.00341 1.00883 1.01228 1.02426 1.02722 1.04249 1.07285 1.08116 1.09184 1.10623 1.11701 1.12266 1.17432 1.21982 1.23058 1.23731 1.26047 1.27059 1.28152 1.29216 1.30823 1.31525 1.33654 1.34596 1.34955 1.36111 1.37856 1.38524 1.38723 1.39006 1.40458 1.41042 1.41929 1.44490 1.46304 1.47217 1.49534 1.50132 1.52693 1.53494 1.55413 1.60040 1.60799 1.62063 1.63164 1.64332 1.65977 1.69352 1.72683 1.73511 1.76849 1.77006 1.82418 1.87030 1.94844 1.97702 2.01132 2.01390 2.01979 2.02863 2.03278 2.05722 2.09260 2.19461 2.22182 2.26806 2.27899 2.31449 2.34360 2.35247 2.37177 2.39623 2.42481 2.57206 2.59545 2.60570 2.63290 2.65570 2.69173 2.70154 2.72211 2.75068 2.77240 2.82027 2.87424 3.08293 3.08555 3.09369 3.10608 3.11674 3.12584 3.14527 3.15772 3.17482 3.19801 3.23975 3.25664 3.28568 3.29723 3.30205 3.32551 3.33339 3.45883 3.59193 3.68115 3.68627 3.69785 3.71342 3.77177 3.78855 3.79890 3.80212 3.81281 3.83000 3.83816 3.87181 3.88025 3.88733 3.89939 3.90490 3.91745 3.92174 3.95048 3.96592 4.08102 4.23341 4.25744 4.37739 4.63472 4.64985 4.98122 4.98822 5.00300 5.00570 5.00943 5.07613 5.33227 5.37347 5.38085 5.40764 5.42191 5.54219 5.61535 5.62685 5.65018 5.66152 5.66571 5.77832 6.30434 6.32437 6.36697 6.39136 6.41089 6.45966 6.50935 6.61560 6.64460 14.53599 49.86309 49.86996 49.88705 49.90088 49.92141 49.95330 66.82026 66.83029 66.85073 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 B F F F O H H H H H O H O H H H O H O H O H 0.904720 -0.402728 -0.401007 -0.396420 -0.879971 0.574957 0.588246 0.328095 0.419601 0.320034 -0.766954 0.465568 -0.747393 0.332005 0.330056 0.432891 -0.753315 0.327196 -0.649134 0.309160 -0.645894 0.310287 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.904720 -0.402728 -0.401007 -0.396420 0.283232 0.028670 0.017503 -0.006519 -0.011880 -0.015573 0.00000 -2.41942295e-02 4.57967724e-01 -7.14001894e-03 8.44000059e+01 5.33303869e-01 7.94549119e+01 8.90635102e-01 -1.25623146e+00 7.95479734e+01 -50.6932 -17.1956 -9.9462 -0.0008 -0.0005 0.0009 13.9604 17.3231 30.7805 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 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-0.0494435 0.0617759 0.3387174 0.0518514 -0.058747 0.0184537 0.381443 -0.8962636 -0.0889327 0.068278 -0.0940732 -1.0725062 -0.0187552 0.0670643 -0.0229708 -0.6522192 0.3768212 -0.0106132 -0.0717702 0.0075524 0.4321352 -0.0159184 -0.0207219 -0.0288989 0.3122564 -0.812087 0.1431989 0.1654912 0.1579801 -0.7814155 -0.0187417 0.1585494 -0.0095956 -1.0179794 0.4071683 -0.0641362 -0.0044969 -0.0280159 0.4742952 -0.159667 -0.0269311 -0.1683248 0.5612584 81.7201193|-2.6715053|80.9007808|1.8031883|-0.0849712|80.7819911 0.000030499 0.000101376 0.000118947 0.000023257 0.000007416 -0.000049590 0.000026462 -0.000014373 -0.000029415 0.000045329 -0.000011168 0.000035199 0.000006597 -0.000151110 -0.000045232 -0.000049537 0.000017643 -0.000000941 -0.000078787 0.000042437 0.000040101 0.000031865 -0.000028434 -0.000007832 0.000013216 -0.000006993 0.000008730 0.000036394 0.000009513 0.000035680 -0.000026122 -0.000029054 0.000028514 0.000008543 0.000004869 0.000012326 -0.000037441 0.000010703 0.000004459 0.000036996 -0.000033795 -0.000002683 0.000018496 0.000000930 -0.000060412 -0.000027487 -0.000003441 -0.000003056 0.000074919 -0.000038234 0.000078241 -0.000059503 0.000049555 -0.000073387 0.000030904 0.000005367 -0.000142249 -0.000068602 0.000066678 0.000099346 -0.000031108 -0.000053861 -0.000013985 -0.000004891 0.000053976 -0.000032763 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0143,.5174,.0132;.0373,.5435,1.0375;.7793,1.5867,-.873;2.2891,.5936,.5691;.9146,-.7486,-.7719;1.097,-1.6021,-.2344;.0413,-.8629,-1.3139;-.8309,2.5165,-.673;-2.6834,1.3898,-.8845;.8785,-1.4664,3.5554;-1.2121,-1.0613,-2.1094;-1.9273,-.4713,-1.7552;1.3181,-2.8533,.6337;2.2633,-3.0266,.7323;-1.0647,-.7801,-3.0216;1.0099,-2.5362,1.5155;-3.1116,.5152,-1.0269;-3.8431,.6842,-1.6335;-1.7336,2.8748,-.6496;-1.849,3.1948,.2542;.2509,-1.6487,2.8445;.1517,-.8048,2.3731; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0143,.5174,.0132;.0373,.5435,1.0375;.7793,1.5867,-.873;2.2891,.5936,.5691;.9146,-.7486,-.7719;1.097,-1.6021,-.2344;.0413,-.8629,-1.3139;-.8309,2.5165,-.673;-2.6834,1.3898,-.8845;.8785,-1.4664,3.5554;-1.2121,-1.0613,-2.1094;-1.9273,-.4713,-1.7552;1.3181,-2.8533,.6337;2.2633,-3.0266,.7323;-1.0647,-.7801,-3.0216;1.0099,-2.5362,1.5155;-3.1116,.5152,-1.0269;-3.8431,.6842,-1.6335;-1.7336,2.8748,-.6496;-1.849,3.1948,.2542;.2509,-1.6487,2.8445;.1517,-.8048,2.3731; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=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 6Agua-BF3 CONF83 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 668.1415325684 22 22 22 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) -0.0204462512 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.415788 0.000000 1.408612 2.299830 0.000000 1.392854 2.300627 2.312045 0.000000 1.492953 2.390192 2.341363 2.342899 0.000000 2.135519 2.710088 3.267643 2.624540 1.025066 0.000000 2.147845 2.739927 2.596058 3.274187 1.034216 1.681242 0.000000 2.805802 2.751834 1.870170 3.869777 3.703732 4.568703 3.548537 0.000000 3.903787 3.436854 3.468268 5.241404 4.186926 4.864718 3.561234 2.178484 0.000000 4.062082 3.329684 5.379787 3.892495 4.386539 3.798498 4.977483 6.055152 6.368396 0.000000 3.457543 3.746914 3.536385 4.708718 2.531734 3.023322 1.497698 3.874194 3.110081 6.051832 0.000000 3.571837 3.562137 3.512744 4.931045 3.019991 3.569110 2.055092 3.361624 2.189375 6.088131 0.992489 0.000000 3.440725 3.652630 4.719538 3.581702 2.562866 1.538767 3.063528 5.929664 6.026598 3.263919 4.139792 4.681188 0.000000 3.825768 4.218265 5.105047 3.623997 3.044790 2.079324 3.715628 6.501941 6.825487 3.510276 4.900619 5.502581 0.966011 0.000000 3.900735 4.409376 3.690290 5.101809 2.996622 3.621778 2.036191 4.054450 3.449030 6.892278 0.965848 1.563077 4.830809 5.496676 0.000000 3.403057 3.264744 4.770352 3.511093 2.904609 1.985498 3.426940 5.805851 5.900240 2.307080 4.500322 4.856828 0.986536 1.557273 5.288961 0.000000 4.254963 3.765362 4.038637 5.632153 4.227547 4.777418 3.452798 3.054811 0.984127 6.391008 2.695354 1.704706 5.807445 6.672955 3.137870 5.723765 0.000000 5.131654 4.712882 4.770688 6.516443 5.042909 5.620489 4.193321 3.654207 1.550442 7.337747 3.193016 2.240594 6.655211 7.526940 3.433783 6.621065 0.965179 0.000000 3.680788 3.379027 2.832678 4.782451 4.489661 5.313042 4.190707 0.971480 1.778343 6.584189 4.230335 3.529357 6.615995 7.260287 4.408197 6.441551 2.758406 3.196347 0.000000 3.927474 3.346805 3.280916 4.897867 4.923438 5.650522 4.743075 1.534922 2.291476 6.329600 4.909813 4.181403 6.837686 7.472955 5.210149 6.527482 3.227329 3.720609 0.965685 0.000000 3.645572 2.848861 4.956456 3.789402 3.785304 3.193351 4.237162 5.558007 5.634401 0.965664 5.198679 5.223779 2.734543 3.226457 6.074181 1.769127 5.565620 6.500360 6.050522 5.880311 0.000000 2.839234 1.901249 4.080530 3.127108 3.236688 2.885920 3.689152 4.612546 4.844107 1.537426 4.692420 4.634299 2.929588 3.476732 5.530195 2.114117 4.894047 5.850485 5.121641 4.948691 0.971628 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3683,-.9643,-.5342;-.2298,-.8027,.8655;.8552,-1.4141,-1.068;-1.3989,-1.8596,-.8105;-.6892,.3421,-1.1818;-1.5802,.7574,-.8915;.0575,1.0557,-1.1273;2.3394,-1.3842,.0694;2.9349,.5372,.9059;-3.1951,-.4326,2.3341;1.1167,2.1126,-1.0651;1.7543,1.9014,-.3344;-2.8958,1.3648,-.3738;-3.6468,.9827,-.8463;1.6348,2.1003,-1.8802;-2.9362,.9938,.5394;2.7472,1.4994,.9917;3.6062,1.9346,.9264;3.1161,-1.2097,.6263;2.9446,-1.6896,1.4465;-2.5633,.2612,2.1059;-1.7629,-.2103,1.8212; 0.9789197 0.5733024 0.5119864 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= 292 RedAO= T EigKep= 2.27D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588686466514 -783.588686466508 0.000000000006 -783.588686467 2 7.810591925749e+02 -3.195693365326e+03 9.629134478411e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT156.900S Fri Sep 30 03:59:30 2022 -24.65821 -24.65470 -24.65079 -19.16591 -19.13783 -19.13622 -19.13462 -19.13318 -19.12671 -6.87383 -1.21246 -1.16972 -1.16592 -1.06625 -1.03084 -1.02727 -1.02100 -1.01535 -1.00678 -0.59773 -0.58526 -0.54980 -0.54518 -0.54458 -0.54162 -0.53327 -0.52982 -0.51143 -0.50380 -0.44592 -0.43397 -0.42887 -0.42408 -0.41260 -0.41061 -0.40519 -0.39925 -0.39324 -0.38650 -0.38002 -0.36914 -0.34378 -0.33558 -0.33032 -0.32950 -0.32605 -0.00546 0.01523 0.02712 0.03053 0.06934 0.06994 0.08871 0.09821 0.10211 0.12230 0.12498 0.13603 0.13897 0.14736 0.15203 0.16079 0.16340 0.17189 0.17477 0.18028 0.18791 0.19120 0.19686 0.20076 0.21468 0.22047 0.22787 0.23035 0.24050 0.25254 0.25531 0.26193 0.26839 0.27175 0.27312 0.28084 0.28765 0.29666 0.29953 0.30218 0.31342 0.32524 0.32869 0.33726 0.35127 0.35619 0.37202 0.38155 0.39398 0.40755 0.41930 0.43644 0.46160 0.47485 0.49889 0.50958 0.51315 0.51810 0.52095 0.53013 0.54448 0.54651 0.56374 0.56882 0.59498 0.60866 0.62898 0.64580 0.65782 0.67328 0.69610 0.75656 0.91097 0.93140 0.95660 0.95787 0.96383 0.98185 0.98313 1.00341 1.00883 1.01228 1.02426 1.02722 1.04249 1.07285 1.08116 1.09184 1.10623 1.11701 1.12266 1.17432 1.21982 1.23058 1.23731 1.26047 1.27059 1.28153 1.29216 1.30823 1.31525 1.33654 1.34596 1.34955 1.36111 1.37856 1.38524 1.38723 1.39006 1.40458 1.41042 1.41929 1.44490 1.46304 1.47217 1.49534 1.50132 1.52693 1.53494 1.55413 1.60040 1.60799 1.62063 1.63164 1.64332 1.65977 1.69352 1.72683 1.73511 1.76849 1.77006 1.82418 1.87030 1.94844 1.97702 2.01132 2.01390 2.01979 2.02863 2.03278 2.05722 2.09260 2.19461 2.22182 2.26806 2.27899 2.31449 2.34360 2.35247 2.37177 2.39623 2.42481 2.57206 2.59545 2.60570 2.63290 2.65570 2.69173 2.70154 2.72211 2.75068 2.77240 2.82027 2.87424 3.08293 3.08555 3.09369 3.10608 3.11674 3.12584 3.14527 3.15772 3.17482 3.19801 3.23975 3.25664 3.28568 3.29723 3.30205 3.32551 3.33339 3.45883 3.59193 3.68115 3.68627 3.69785 3.71342 3.77177 3.78855 3.79890 3.80212 3.81281 3.83000 3.83816 3.87181 3.88025 3.88733 3.89939 3.90490 3.91745 3.92174 3.95048 3.96592 4.08102 4.23341 4.25744 4.37739 4.63472 4.64985 4.98122 4.98822 5.00300 5.00570 5.00943 5.07613 5.33227 5.37347 5.38085 5.40764 5.42191 5.54219 5.61535 5.62685 5.65018 5.66152 5.66571 5.77832 6.30434 6.32437 6.36697 6.39136 6.41089 6.45966 6.50935 6.61560 6.64460 14.53599 49.86309 49.86996 49.88705 49.90088 49.92141 49.95330 66.82026 66.83029 66.85073 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 B F F F O H H H H H O H O H H H O H O H O H 0.904720 -0.402728 -0.401006 -0.396420 -0.879971 0.574957 0.588246 0.328094 0.419601 0.320035 -0.766952 0.465568 -0.747393 0.332005 0.330055 0.432891 -0.753316 0.327196 -0.649134 0.309160 -0.645895 0.310288 0.00000 -0.0615 1.1640 -0.0182 1.1658 -37.1538 -70.1372 -59.5316 9.9727 -0.7361 -14.4528 18.4537 -14.5297 -3.9241 9.9727 -0.7361 -14.4528 -46.4148 -13.7176 -11.5325 33.5766 22.9049 11.6410 6.5480 -7.5283 8.3251 0.1901 -1149.0821 -755.1404 -491.6213 191.6904 31.4407 38.9295 -24.7316 -10.7890 -74.2206 -346.5637 -260.7259 -183.0389 -74.2498 -0.8811 23.5455 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-300 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5886865 RMSD=6.835e-09 Dipole=-0.2174369,-0.3793467,-0.1385201 Quadrupole=-0.29298,-8.1345204,8.4275004,-12.6155741,9.8702514,1.4972624 PG=C01 [X(B1F3H12O6)] 0 1.0142909488 0.517351619 0.0132481487 0 0.0372520211 0.5434638001 1.037537754 0 0.7793002344 1.5866881154 -0.8730291618 0 2.289130865 0.5936411912 0.5691295888 0 0.9145874716 -0.7485726008 -0.7718661039 0 1.0970360233 -1.6021467596 -0.2343858944 0 0.0412543883 -0.8628875531 -1.3139208001 0 -0.8309407422 2.5165431212 -0.6729560547 0 -2.6833542555 1.3897659066 -0.8844508719 0 0.8784657068 -1.4664069898 3.5553888462 0 -1.2121171915 -1.0612603748 -2.1094133762 0 -1.9273246877 -0.4712908977 -1.7552258394 0 1.3180789273 -2.8533114099 0.633676276 0 2.2632953484 -3.0265907119 0.7322506587 0 -1.0646746921 -0.7800978581 -3.0215924 0 1.009887452 -2.5361541108 1.5155392076 0 -3.1115672953 0.5152178747 -1.0269448795 0 -3.8431176459 0.6842038807 -1.6334505314 0 -1.7336378999 2.8748253863 -0.6496265749 0 -1.848962766 3.1948107256 0.2541744333 0 0.2508668594 -1.6486562141 2.8444650966 0 0.1516739977 -0.8048209556 2.3731215372 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0143,.5174,.0132;.0373,.5435,1.0375;.7793,1.5867,-.873;2.2891,.5936,.5691;.9146,-.7486,-.7719;1.097,-1.6021,-.2344;.0413,-.8629,-1.3139;-.8309,2.5165,-.673;-2.6834,1.3898,-.8845;.8785,-1.4664,3.5554;-1.2121,-1.0613,-2.1094;-1.9273,-.4713,-1.7552;1.3181,-2.8533,.6337;2.2633,-3.0266,.7323;-1.0647,-.7801,-3.0216;1.0099,-2.5362,1.5155;-3.1116,.5152,-1.0269;-3.8431,.6842,-1.6335;-1.7336,2.8748,-.6496;-1.849,3.1948,.2542;.2509,-1.6487,2.8445;.1517,-.8048,2.3731; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF83 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 668.1415325684 22 22 22 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) -0.0204462512 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.415788 0.000000 1.408612 2.299830 0.000000 1.392854 2.300627 2.312045 0.000000 1.492953 2.390192 2.341363 2.342899 0.000000 2.135519 2.710088 3.267643 2.624540 1.025066 0.000000 2.147845 2.739927 2.596058 3.274187 1.034216 1.681242 0.000000 2.805802 2.751834 1.870170 3.869777 3.703732 4.568703 3.548537 0.000000 3.903787 3.436854 3.468268 5.241404 4.186926 4.864718 3.561234 2.178484 0.000000 4.062082 3.329684 5.379787 3.892495 4.386539 3.798498 4.977483 6.055152 6.368396 0.000000 3.457543 3.746914 3.536385 4.708718 2.531734 3.023322 1.497698 3.874194 3.110081 6.051832 0.000000 3.571837 3.562137 3.512744 4.931045 3.019991 3.569110 2.055092 3.361624 2.189375 6.088131 0.992489 0.000000 3.440725 3.652630 4.719538 3.581702 2.562866 1.538767 3.063528 5.929664 6.026598 3.263919 4.139792 4.681188 0.000000 3.825768 4.218265 5.105047 3.623997 3.044790 2.079324 3.715628 6.501941 6.825487 3.510276 4.900619 5.502581 0.966011 0.000000 3.900735 4.409376 3.690290 5.101809 2.996622 3.621778 2.036191 4.054450 3.449030 6.892278 0.965848 1.563077 4.830809 5.496676 0.000000 3.403057 3.264744 4.770352 3.511093 2.904609 1.985498 3.426940 5.805851 5.900240 2.307080 4.500322 4.856828 0.986536 1.557273 5.288961 0.000000 4.254963 3.765362 4.038637 5.632153 4.227547 4.777418 3.452798 3.054811 0.984127 6.391008 2.695354 1.704706 5.807445 6.672955 3.137870 5.723765 0.000000 5.131654 4.712882 4.770688 6.516443 5.042909 5.620489 4.193321 3.654207 1.550442 7.337747 3.193016 2.240594 6.655211 7.526940 3.433783 6.621065 0.965179 0.000000 3.680788 3.379027 2.832678 4.782451 4.489661 5.313042 4.190707 0.971480 1.778343 6.584189 4.230335 3.529357 6.615995 7.260287 4.408197 6.441551 2.758406 3.196347 0.000000 3.927474 3.346805 3.280916 4.897867 4.923438 5.650522 4.743075 1.534922 2.291476 6.329600 4.909813 4.181403 6.837686 7.472955 5.210149 6.527482 3.227329 3.720609 0.965685 0.000000 3.645572 2.848861 4.956456 3.789402 3.785304 3.193351 4.237162 5.558007 5.634401 0.965664 5.198679 5.223779 2.734543 3.226457 6.074181 1.769127 5.565620 6.500360 6.050522 5.880311 0.000000 2.839234 1.901249 4.080530 3.127108 3.236688 2.885920 3.689152 4.612546 4.844107 1.537426 4.692420 4.634299 2.929588 3.476732 5.530195 2.114117 4.894047 5.850485 5.121641 4.948691 0.971628 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3683,-.9643,-.5342;-.2298,-.8027,.8655;.8552,-1.4141,-1.068;-1.3989,-1.8596,-.8105;-.6892,.3421,-1.1818;-1.5802,.7574,-.8915;.0575,1.0557,-1.1273;2.3394,-1.3842,.0694;2.9349,.5372,.9059;-3.1951,-.4326,2.3341;1.1167,2.1126,-1.0651;1.7543,1.9014,-.3344;-2.8958,1.3648,-.3738;-3.6468,.9827,-.8463;1.6348,2.1003,-1.8802;-2.9362,.9938,.5394;2.7472,1.4994,.9917;3.6062,1.9346,.9264;3.1161,-1.2097,.6263;2.9446,-1.6896,1.4465;-2.5633,.2612,2.1059;-1.7629,-.2103,1.8212; 0.9789197 0.5733024 0.5119864 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= 292 RedAO= T EigKep= 2.27D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588686466515 -783.588686466516 -0.000000000001 -783.588686467 2 7.810591925749e+02 -3.195693365326e+03 9.629134478411e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.8916 157.11 0.0386 0.000 46 47 0.64120 46 48 0.21816 -783.298674739 2 Singlet-A 7.9337 156.28 0.0737 0.000 45 47 0.63240 45 48 -0.23919 3 Singlet-A 7.9627 155.71 0.0637 0.000 44 47 0.62679 44 48 0.26862 4 Singlet-A 8.1303 152.50 0.0326 0.000 42 48 0.14210 43 47 0.66007 43 49 0.11354 5 Singlet-A 8.3361 148.73 0.0963 0.000 42 47 0.63346 42 49 0.10167 43 48 0.23233 6 Singlet-A 8.6398 143.50 0.0137 0.000 46 47 -0.25294 46 48 0.63647 46 51 0.11568 7 Singlet-A 8.6897 142.68 0.0124 0.000 45 47 0.25667 45 48 0.63259 8 Singlet-A 8.7356 141.93 0.0146 0.000 44 47 -0.29972 44 48 0.61360 44 49 -0.12919 9 Singlet-A 8.8479 140.13 0.0102 0.000 41 47 -0.23399 42 47 -0.25555 43 48 0.58541 10 Singlet-A 8.9449 138.61 0.0183 0.000 46 48 -0.10774 46 49 0.65417 46 50 -0.12291 11 Singlet-A 8.9903 137.91 0.0014 0.000 42 48 0.39563 43 47 -0.18831 43 49 0.20722 44 49 -0.28074 45 49 0.35364 45 50 0.11610 12 Singlet-A 9.0142 137.54 0.0002 0.000 42 48 0.11451 44 48 0.16135 44 49 0.59253 45 49 0.23351 13 Singlet-A 9.0570 136.89 0.0192 0.000 41 47 0.61218 43 48 0.25035 43 49 -0.11139 45 49 0.11615 46 50 0.12151 14 Singlet-A 9.0804 136.54 0.0003 0.000 41 47 -0.15200 42 48 -0.43334 43 49 -0.11447 45 49 0.46617 45 50 0.14823 15 Singlet-A 9.1045 136.18 0.0061 0.000 41 47 -0.11853 42 48 0.11089 46 48 0.11185 46 49 0.17342 46 50 0.62972 46 51 -0.12741 16 Singlet-A 9.1560 135.41 0.0138 0.000 41 47 0.12077 42 48 -0.25260 43 48 -0.11557 43 49 0.54111 45 50 -0.24257 17 Singlet-A 9.1881 134.94 0.0022 0.000 42 48 -0.10177 43 49 0.22121 45 49 -0.23031 45 50 0.60412 18 Singlet-A 9.2000 134.77 0.0065 0.000 44 50 0.68845 19 Singlet-A 9.3297 132.89 0.0036 0.000 40 47 0.64901 43 50 -0.18541 20 Singlet-A 9.3309 132.88 0.0062 0.000 40 47 0.21544 42 49 -0.25461 43 50 0.59888 PT4903.500S Fri Sep 30 04:09:45 2022 -24.65821 -24.65470 -24.65079 -19.16591 -19.13783 -19.13622 -19.13462 -19.13318 -19.12671 -6.87383 -1.21246 -1.16972 -1.16592 -1.06625 -1.03084 -1.02727 -1.02100 -1.01535 -1.00678 -0.59773 -0.58526 -0.54980 -0.54518 -0.54458 -0.54162 -0.53327 -0.52982 -0.51143 -0.50380 -0.44592 -0.43397 -0.42887 -0.42408 -0.41260 -0.41061 -0.40519 -0.39925 -0.39324 -0.38650 -0.38002 -0.36914 -0.34378 -0.33558 -0.33032 -0.32950 -0.32605 -0.00546 0.01523 0.02712 0.03053 0.06934 0.06994 0.08871 0.09821 0.10211 0.12230 0.12498 0.13603 0.13897 0.14736 0.15203 0.16079 0.16340 0.17189 0.17477 0.18028 0.18791 0.19120 0.19686 0.20076 0.21468 0.22047 0.22787 0.23035 0.24050 0.25254 0.25531 0.26193 0.26839 0.27175 0.27312 0.28084 0.28765 0.29666 0.29953 0.30218 0.31342 0.32524 0.32869 0.33726 0.35127 0.35619 0.37202 0.38155 0.39398 0.40755 0.41930 0.43644 0.46160 0.47485 0.49889 0.50958 0.51315 0.51810 0.52095 0.53013 0.54448 0.54651 0.56374 0.56882 0.59498 0.60866 0.62898 0.64580 0.65782 0.67328 0.69610 0.75656 0.91097 0.93140 0.95660 0.95787 0.96383 0.98185 0.98313 1.00341 1.00883 1.01228 1.02426 1.02722 1.04249 1.07285 1.08116 1.09184 1.10623 1.11701 1.12266 1.17432 1.21982 1.23058 1.23731 1.26047 1.27059 1.28153 1.29216 1.30823 1.31525 1.33654 1.34596 1.34955 1.36111 1.37856 1.38524 1.38723 1.39006 1.40458 1.41042 1.41929 1.44490 1.46304 1.47217 1.49534 1.50132 1.52693 1.53494 1.55413 1.60040 1.60799 1.62063 1.63164 1.64332 1.65977 1.69352 1.72683 1.73511 1.76849 1.77006 1.82418 1.87030 1.94844 1.97702 2.01132 2.01390 2.01979 2.02863 2.03278 2.05722 2.09260 2.19461 2.22182 2.26806 2.27899 2.31449 2.34360 2.35247 2.37177 2.39623 2.42481 2.57206 2.59545 2.60570 2.63290 2.65570 2.69173 2.70154 2.72211 2.75068 2.77240 2.82027 2.87424 3.08293 3.08555 3.09369 3.10608 3.11674 3.12584 3.14527 3.15772 3.17482 3.19801 3.23975 3.25664 3.28568 3.29723 3.30205 3.32551 3.33339 3.45883 3.59193 3.68115 3.68627 3.69785 3.71342 3.77177 3.78855 3.79890 3.80212 3.81281 3.83000 3.83816 3.87181 3.88025 3.88733 3.89939 3.90490 3.91745 3.92174 3.95048 3.96592 4.08102 4.23341 4.25744 4.37739 4.63472 4.64985 4.98122 4.98822 5.00300 5.00570 5.00943 5.07613 5.33227 5.37347 5.38085 5.40764 5.42191 5.54219 5.61535 5.62685 5.65018 5.66152 5.66571 5.77832 6.30434 6.32437 6.36697 6.39136 6.41089 6.45966 6.50935 6.61560 6.64460 14.53599 49.86309 49.86996 49.88705 49.90088 49.92141 49.95330 66.82026 66.83029 66.85073 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 B F F F O H H H H H O H O H H H O H O H O H 0.904720 -0.402728 -0.401006 -0.396420 -0.879971 0.574957 0.588246 0.328094 0.419601 0.320035 -0.766952 0.465568 -0.747393 0.332005 0.330055 0.432891 -0.753316 0.327196 -0.649134 0.309160 -0.645895 0.310288 -0.00000 -0.0615 1.1640 -0.0182 1.1658 -37.1538 -70.1372 -59.5316 9.9727 -0.7361 -14.4528 18.4537 -14.5297 -3.9241 9.9727 -0.7361 -14.4528 -46.4148 -13.7176 -11.5325 33.5766 22.9049 11.6410 6.5480 -7.5283 8.3251 0.1901 -1149.0821 -755.1404 -491.6213 191.6904 31.4407 38.9295 -24.7316 -10.7890 -74.2206 -346.5637 -260.7259 -183.0389 -74.2498 -0.8811 23.5455 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-300 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5886865 RMSD=6.835e-09 PG=C01 [X(B1F3H12O6)] 0 1.0142909488 0.517351619 0.0132481487 0 0.0372520211 0.5434638001 1.037537754 0 0.7793002344 1.5866881154 -0.8730291618 0 2.289130865 0.5936411912 0.5691295888 0 0.9145874716 -0.7485726008 -0.7718661039 0 1.0970360233 -1.6021467596 -0.2343858944 0 0.0412543883 -0.8628875531 -1.3139208001 0 -0.8309407422 2.5165431212 -0.6729560547 0 -2.6833542555 1.3897659066 -0.8844508719 0 0.8784657068 -1.4664069898 3.5553888462 0 -1.2121171915 -1.0612603748 -2.1094133762 0 -1.9273246877 -0.4712908977 -1.7552258394 0 1.3180789273 -2.8533114099 0.633676276 0 2.2632953484 -3.0265907119 0.7322506587 0 -1.0646746921 -0.7800978581 -3.0215924 0 1.009887452 -2.5361541108 1.5155392076 0 -3.1115672953 0.5152178747 -1.0269448795 0 -3.8431176459 0.6842038807 -1.6334505314 0 -1.7336378999 2.8748253863 -0.6496265749 0 -1.848962766 3.1948107256 0.2541744333 0 0.2508668594 -1.6486562141 2.8444650966 0 0.1516739977 -0.8048209556 2.3731215372 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0143,.5174,.0132;.0373,.5435,1.0375;.7793,1.5867,-.873;2.2891,.5936,.5691;.9146,-.7486,-.7719;1.097,-1.6021,-.2344;.0413,-.8629,-1.3139;-.8309,2.5165,-.673;-2.6834,1.3898,-.8845;.8785,-1.4664,3.5554;-1.2121,-1.0613,-2.1094;-1.9273,-.4713,-1.7552;1.3181,-2.8533,.6337;2.2633,-3.0266,.7323;-1.0647,-.7801,-3.0216;1.0099,-2.5362,1.5155;-3.1116,.5152,-1.0269;-3.8431,.6842,-1.6335;-1.7336,2.8748,-.6496;-1.849,3.1948,.2542;.2509,-1.6487,2.8445;.1517,-.8048,2.3731; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF83 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 668.1415325684 22 22 22 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) -0.0204462512 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.415788 0.000000 1.408612 2.299830 0.000000 1.392854 2.300627 2.312045 0.000000 1.492953 2.390192 2.341363 2.342899 0.000000 2.135519 2.710088 3.267643 2.624540 1.025066 0.000000 2.147845 2.739927 2.596058 3.274187 1.034216 1.681242 0.000000 2.805802 2.751834 1.870170 3.869777 3.703732 4.568703 3.548537 0.000000 3.903787 3.436854 3.468268 5.241404 4.186926 4.864718 3.561234 2.178484 0.000000 4.062082 3.329684 5.379787 3.892495 4.386539 3.798498 4.977483 6.055152 6.368396 0.000000 3.457543 3.746914 3.536385 4.708718 2.531734 3.023322 1.497698 3.874194 3.110081 6.051832 0.000000 3.571837 3.562137 3.512744 4.931045 3.019991 3.569110 2.055092 3.361624 2.189375 6.088131 0.992489 0.000000 3.440725 3.652630 4.719538 3.581702 2.562866 1.538767 3.063528 5.929664 6.026598 3.263919 4.139792 4.681188 0.000000 3.825768 4.218265 5.105047 3.623997 3.044790 2.079324 3.715628 6.501941 6.825487 3.510276 4.900619 5.502581 0.966011 0.000000 3.900735 4.409376 3.690290 5.101809 2.996622 3.621778 2.036191 4.054450 3.449030 6.892278 0.965848 1.563077 4.830809 5.496676 0.000000 3.403057 3.264744 4.770352 3.511093 2.904609 1.985498 3.426940 5.805851 5.900240 2.307080 4.500322 4.856828 0.986536 1.557273 5.288961 0.000000 4.254963 3.765362 4.038637 5.632153 4.227547 4.777418 3.452798 3.054811 0.984127 6.391008 2.695354 1.704706 5.807445 6.672955 3.137870 5.723765 0.000000 5.131654 4.712882 4.770688 6.516443 5.042909 5.620489 4.193321 3.654207 1.550442 7.337747 3.193016 2.240594 6.655211 7.526940 3.433783 6.621065 0.965179 0.000000 3.680788 3.379027 2.832678 4.782451 4.489661 5.313042 4.190707 0.971480 1.778343 6.584189 4.230335 3.529357 6.615995 7.260287 4.408197 6.441551 2.758406 3.196347 0.000000 3.927474 3.346805 3.280916 4.897867 4.923438 5.650522 4.743075 1.534922 2.291476 6.329600 4.909813 4.181403 6.837686 7.472955 5.210149 6.527482 3.227329 3.720609 0.965685 0.000000 3.645572 2.848861 4.956456 3.789402 3.785304 3.193351 4.237162 5.558007 5.634401 0.965664 5.198679 5.223779 2.734543 3.226457 6.074181 1.769127 5.565620 6.500360 6.050522 5.880311 0.000000 2.839234 1.901249 4.080530 3.127108 3.236688 2.885920 3.689152 4.612546 4.844107 1.537426 4.692420 4.634299 2.929588 3.476732 5.530195 2.114117 4.894047 5.850485 5.121641 4.948691 0.971628 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3683,-.9643,-.5342;-.2298,-.8027,.8655;.8552,-1.4141,-1.068;-1.3989,-1.8596,-.8105;-.6892,.3421,-1.1818;-1.5802,.7574,-.8915;.0575,1.0557,-1.1273;2.3394,-1.3842,.0694;2.9349,.5372,.9059;-3.1951,-.4326,2.3341;1.1167,2.1126,-1.0651;1.7543,1.9014,-.3344;-2.8958,1.3648,-.3738;-3.6468,.9827,-.8463;1.6348,2.1003,-1.8802;-2.9362,.9938,.5394;2.7472,1.4994,.9917;3.6062,1.9346,.9264;3.1161,-1.2097,.6263;2.9446,-1.6896,1.4465;-2.5633,.2612,2.1059;-1.7629,-.2103,1.8212; 0.9789197 0.5733024 0.5119864 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= 498 RedAO= T EigKep= 5.35D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.593323891665 -783.627360273688 -0.034036382023 -783.627520689759 -0.000160416072 -783.627679423380 -0.000158733621 -783.627688920927 -0.000009497548 -783.627689730033 -0.000000809105 -783.627689761291 -0.000000031259 -783.627689770589 -0.000000009298 -783.627689770605 -0.000000000016 -783.627689770686 -0.000000000080 -783.627689771 10 7.809504790005e+02 -3.195906031887e+03 9.631958246718e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT2280S Fri Sep 30 04:14:30 2022 -24.65610 -24.65262 -24.64869 -19.16383 -19.13744 -19.13585 -19.13432 -19.13285 -19.12645 -6.86324 -1.20841 -1.16643 -1.16262 -1.06398 -1.02969 -1.02604 -1.01975 -1.01404 -1.00563 -0.59422 -0.58297 -0.54809 -0.54387 -0.54242 -0.54016 -0.53203 -0.52766 -0.50851 -0.50090 -0.44508 -0.43274 -0.42762 -0.42367 -0.41214 -0.41014 -0.40466 -0.39856 -0.39269 -0.38636 -0.37925 -0.36866 -0.34371 -0.33554 -0.33050 -0.32967 -0.32628 -0.00590 0.01454 0.02603 0.03001 0.06663 0.06791 0.08672 0.09515 0.09956 0.12063 0.12283 0.13436 0.13736 0.14506 0.14967 0.15708 0.16068 0.16623 0.17208 0.17777 0.18618 0.18748 0.19148 0.19381 0.21045 0.21784 0.22058 0.22547 0.23376 0.24173 0.24667 0.25572 0.25924 0.26447 0.26809 0.27216 0.27808 0.29024 0.29365 0.29634 0.29955 0.31197 0.31815 0.31917 0.34246 0.34788 0.36521 0.36980 0.37839 0.38343 0.39917 0.40231 0.41931 0.44511 0.44966 0.46487 0.47596 0.48784 0.49371 0.50851 0.51260 0.51777 0.52471 0.53128 0.54047 0.55004 0.55579 0.56658 0.58151 0.59516 0.61031 0.61628 0.62497 0.63893 0.64763 0.64994 0.66029 0.68402 0.69177 0.70185 0.70715 0.72203 0.73504 0.74283 0.75701 0.77423 0.79917 0.80570 0.81820 0.82303 0.83057 0.84251 0.85232 0.86133 0.87272 0.87722 0.89893 0.91969 0.92052 0.94553 0.95403 0.95597 0.96563 0.97297 0.98077 0.99198 1.00132 1.01303 1.02596 1.02793 1.04072 1.05322 1.06067 1.07638 1.08520 1.09127 1.09765 1.10363 1.11921 1.12875 1.13163 1.14214 1.15042 1.15895 1.17795 1.18354 1.19605 1.21080 1.21906 1.22762 1.22887 1.24064 1.25044 1.26507 1.27349 1.28227 1.29058 1.29907 1.30650 1.32836 1.33476 1.34906 1.36085 1.37273 1.37619 1.37968 1.38977 1.40903 1.41399 1.42834 1.44019 1.45034 1.46336 1.48041 1.48349 1.51671 1.52494 1.52957 1.53357 1.54536 1.55656 1.57385 1.58409 1.59367 1.60962 1.62159 1.64738 1.65034 1.66605 1.67400 1.68512 1.69664 1.70704 1.74210 1.75311 1.77100 1.79856 1.80505 1.81358 1.83189 1.84667 1.91017 1.91713 1.94172 2.00208 2.02042 2.05562 2.07645 2.13580 2.16888 2.20331 2.21693 2.23915 2.25903 2.26505 2.30079 2.31770 2.36424 2.40556 2.51084 2.58176 2.61909 2.64745 2.67845 2.70253 2.72292 2.76133 2.77395 2.78129 2.79163 2.80174 2.80979 2.82723 2.84292 2.85575 2.88913 2.96655 3.07822 3.09307 3.12377 3.14836 3.15821 3.16736 3.18264 3.20723 3.23307 3.25745 3.27984 3.30350 3.31426 3.32471 3.34102 3.37405 3.37857 3.38982 3.40243 3.41884 3.44059 3.45279 3.45842 3.46205 3.48914 3.50920 3.51614 3.52559 3.54195 3.59691 3.61821 3.65221 3.67580 3.71644 3.73522 3.78322 3.80093 3.81305 3.84646 4.00696 4.01365 4.02170 4.03268 4.03549 4.05653 4.13803 4.14111 4.14934 4.19414 4.24023 4.25982 4.27645 4.27833 4.29430 4.32462 4.32680 4.35003 4.36481 4.61680 4.62462 4.62817 4.63204 4.64466 4.65034 4.67266 4.67933 4.69635 4.69751 4.71872 4.73986 4.75264 4.76205 4.79249 4.81761 4.82539 4.84606 4.84996 4.85291 4.88472 4.88605 4.94956 4.95987 4.97247 4.98801 5.01718 5.02057 5.03091 5.06177 5.06912 5.08278 5.09729 5.12872 5.14075 5.15096 5.16532 5.17696 5.18599 5.19142 5.22707 5.24970 5.26630 5.28886 5.29504 5.29865 5.31021 5.32887 5.35045 5.36868 5.37717 5.40274 5.41332 5.43315 5.44594 5.45652 5.46325 5.48126 5.49658 5.55925 5.56614 5.58081 5.59655 5.59946 5.62414 5.63344 5.65149 5.69233 5.70462 5.71339 5.72994 5.75119 5.75443 5.79853 5.80447 5.80709 5.86640 5.90290 5.94158 6.08489 6.38115 6.45210 6.48144 6.51205 6.56010 6.58033 6.64369 6.64475 6.65250 6.65609 6.68597 6.71849 6.72451 6.74204 6.77160 6.78909 6.85901 6.90032 6.91745 6.93604 6.94096 6.95584 6.96981 6.99314 6.99755 7.01133 7.02136 7.04147 7.06283 7.09042 7.10417 7.13654 7.17147 7.22860 7.34232 7.37263 7.39163 7.43736 7.45570 7.64855 8.03890 8.05162 14.35879 14.37607 14.38313 14.38446 14.39492 14.40220 14.40998 14.41772 14.42034 14.42236 14.43919 14.44118 14.44687 14.45422 14.45898 14.46591 14.47441 14.58653 14.66469 14.66753 14.66919 14.67555 14.68272 14.77416 14.94081 15.03754 15.04514 15.06271 15.07523 15.07945 16.00427 19.33357 19.34327 19.35089 19.36550 19.37640 19.38291 19.40391 19.42928 19.44562 19.46429 19.49916 19.54603 19.57705 19.61101 19.61938 50.00017 50.00460 50.01504 50.02766 50.03463 50.11540 66.98193 67.05718 67.07552 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 B F F F O H H H H H O H O H H H O H O H O H 1.226971 -0.466020 -0.422382 -0.432336 -1.209065 0.669788 0.706547 0.365365 0.499366 0.292021 -0.828542 0.531266 -0.792378 0.290225 0.299950 0.491102 -0.810038 0.303098 -0.682856 0.284642 -0.698961 0.382238 -0.00000 -0.0583 1.4346 0.0038 1.4358 -37.1116 -69.3411 -58.9977 9.3744 -0.7253 -13.9668 18.0386 -14.1909 -3.8476 9.3744 -0.7253 -13.9668 -44.3045 -11.6791 -11.1696 32.4417 22.8087 11.7609 6.0201 -6.7236 8.2422 0.0973 -1144.8458 -749.3380 -488.7454 183.9002 30.3627 37.5430 -24.0012 -11.9210 -71.3579 -344.3034 -259.2614 -181.4432 -71.9909 -0.4381 21.9134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-300 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF83water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6276898 RMSD=2.794e-09 Dipole=-0.2782687,-0.4628572,-0.1656561 Quadrupole=-0.4009973,-7.6888215,8.0898188,-12.327919,9.5008211,1.3296328 PG=C01 [X(B1F3H12O6)] 0 1.0142909488 0.517351619 0.0132481487 0 0.0372520211 0.5434638001 1.037537754 0 0.7793002344 1.5866881154 -0.8730291618 0 2.289130865 0.5936411912 0.5691295888 0 0.9145874716 -0.7485726008 -0.7718661039 0 1.0970360233 -1.6021467596 -0.2343858944 0 0.0412543883 -0.8628875531 -1.3139208001 0 -0.8309407422 2.5165431212 -0.6729560547 0 -2.6833542555 1.3897659066 -0.8844508719 0 0.8784657068 -1.4664069898 3.5553888462 0 -1.2121171915 -1.0612603748 -2.1094133762 0 -1.9273246877 -0.4712908977 -1.7552258394 0 1.3180789273 -2.8533114099 0.633676276 0 2.2632953484 -3.0265907119 0.7322506587 0 -1.0646746921 -0.7800978581 -3.0215924 0 1.009887452 -2.5361541108 1.5155392076 0 -3.1115672953 0.5152178747 -1.0269448795 0 -3.8431176459 0.6842038807 -1.6334505314 0 -1.7336378999 2.8748253863 -0.6496265749 0 -1.848962766 3.1948107256 0.2541744333 0 0.2508668594 -1.6486562141 2.8444650966 0 0.1516739977 -0.8048209556 2.3731215372