Gaussian 16 GINC-DEPAZ10 LAMSABHI Optimization basicity/ CONF83 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.473,-.1225,-.2416;.3709,-1.4034,-.7853;-.4734,.71,-.9019;.1935,-.1649,1.1238;1.8061,.4605,-.4098;-2.0884,.92,-.5246;2.9024,-.2562,.0145;3.3938,-3.7591,-.1487;-4.0334,3.5955,-1.2378;-1.8124,.1136,2.2746;3.7612,-.8367,.2974;3.7385,-.9551,1.2595;-2.9997,1.0352,-.1681;-3.2569,2.0369,-.2414;3.6418,-1.7729,-.1345;-2.951,.7506,.8291;-3.6368,3.4592,-.3688;-4.3464,3.6428,.258;3.4071,-3.0626,-.8165;2.5027,-3.0265,-1.1523;-2.7591,.3025,2.2212;-3.1856,-.5569,2.3239;1.9834,.7294,-1.3203; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141955/Gau-29377.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141955/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #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 basicity/ CONF83 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3952 1.4229 1.3943 1.4646 1.6718 1.3768 0.9658 0.9853 1.0744 0.9651 0.9649 0.9668 0.9696 1.0379 1.0368 1.0382 1.4776 1.4777 1.4749 0.9644 0.9654 0.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 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 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.9133 109.8209 112.7882 109.8047 108.6117 107.8771 127.6878 118.824 112.7158 106.8131 107.9702 106.6093 107.4573 108.4666 105.7907 110.1456 108.6218 104.8331 108.4476 108.2201 104.7599 106.0581 103.8212 104.6448 108.2771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 20 23 1 1 10 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.9221 180.3004 176.8038 174.8591 178.0017 178.0252 178.8735 177.5243 180.3141 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 85.7767 -33.9039 -151.6499 -52.9896 73.0464 -172.561 -46.5251 68.4741 -165.4899 137.7535 21.6399 -65.3886 49.8893 166.7034 -78.0186 -121.5611 -9.7148 -6.3071 105.5392 88.1827 -158.5788 -156.1406 -42.9021 2.8681 -107.1536 -113.3288 136.6495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 643.4857463629 23 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= 298 RedAO= T EigKep= 2.73D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 36 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00205 0.00262 0.00331 0.00495 0.01023 0.01608 0.01825 0.01984 0.02064 0.02468 0.02933 0.03403 0.03741 0.03827 0.04042 0.04271 0.04785 0.05216 0.05511 0.06039 0.06295 0.06775 0.07791 0.08324 0.09564 0.10250 0.10874 0.11146 0.11727 0.12068 0.12425 0.12793 0.13485 0.14269 0.15071 0.15718 0.16063 0.16204 0.16379 0.18297 0.20553 0.22289 0.26123 0.33963 0.35267 0.40654 0.40927 0.41822 0.43177 0.44806 0.46474 0.49683 0.53399 0.54315 0.54431 0.54453 0.54564 0.54721 0.54925 0.57879 0.82928 1.14284 -2.67195882e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.68944 2.70500 2.67356 2.73773 3.23615 2.71302 1.82590 1.86314 1.99813 1.82670 1.82796 1.83959 1.83412 1.95133 1.94306 1.95510 2.88082 2.87040 2.84836 1.82818 1.84002 1.82724 1.87585 1.89018 1.96857 1.91074 1.92933 1.88840 2.10264 2.01121 1.96387 1.90716 1.90555 1.83370 1.89828 1.90077 1.83891 1.90753 1.93371 1.83746 1.93297 1.95507 1.84584 1.76748 1.76727 1.84374 1.94673 2.90328 3.03468 3.14039 2.97173 3.01524 3.18621 3.11974 3.15319 3.03808 3.10632 1.24482 -0.80457 -2.88318 -0.99506 1.20731 -3.09565 -0.89328 1.09545 -2.98537 2.19536 0.19681 -1.61204 0.40687 2.46871 -1.79556 -1.97810 -0.03705 0.03972 1.98077 1.54852 -2.70122 -2.73673 -0.70328 0.09493 -1.84036 -1.91482 2.43308 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00003 -0.00027 0.00000 0.00001 0.00007 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00015 -0.00009 0.00005 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00004 0.00008 0.00000 0.00010 0.00011 0.00003 0.00006 -0.00004 -0.00003 0.00001 -0.00006 -0.00000 0.00001 0.00039 0.00003 0.00007 0.00007 0.00000 0.00001 0.00010 0.00002 0.00000 -0.00006 -0.00005 0.00013 0.00003 -0.00010 -0.00005 -0.00009 0.00013 0.00013 0.00014 0.00015 0.00037 0.00015 0.00036 0.00014 0.00035 0.00014 0.00010 -0.00016 -0.00003 -0.00032 -0.00019 -0.00052 -0.00032 -0.00036 -0.00015 0.00013 0.00009 0.00011 0.00007 -0.00022 -0.00026 -0.00014 -0.00018 0.00002 0.00005 -0.00003 -0.00004 -0.00004 -0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 0.00002 -0.00009 0.00004 -0.00008 0.00000 -0.00001 -0.00000 -0.00004 -0.00000 0.00003 0.00001 -0.00000 0.00001 -0.00023 -0.00004 0.00006 -0.00008 -0.00005 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00002 -0.00001 -0.00003 -0.00003 0.00008 0.00000 0.00004 0.00003 -0.00001 0.00015 0.00007 -0.00007 0.00004 -0.00001 0.00005 -0.00003 0.00000 -0.00003 -0.00005 0.00003 0.00005 0.00003 0.00006 -0.00002 0.00010 0.00001 0.00008 -0.00001 -0.00042 -0.00040 0.00019 0.00020 0.00020 0.00020 -0.00027 -0.00018 -0.00033 -0.00024 -0.00017 -0.00017 -0.00024 -0.00023 0.00036 0.00031 0.00041 0.00037 -0.00002 0.00003 -0.00002 -0.00003 -0.00007 -0.00031 0.00000 0.00001 0.00009 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00006 -0.00005 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00004 0.00000 -0.00019 0.00004 0.00006 0.00002 0.00005 0.00002 0.00007 -0.00006 -0.00004 -0.00002 -0.00004 -0.00001 -0.00002 0.00035 0.00011 0.00007 0.00011 0.00003 0.00000 0.00025 0.00009 -0.00007 -0.00002 -0.00007 0.00018 0.00000 -0.00010 -0.00008 -0.00013 0.00016 0.00017 0.00017 0.00022 0.00034 0.00025 0.00037 0.00022 0.00035 -0.00028 -0.00031 0.00003 0.00017 -0.00012 0.00001 -0.00080 -0.00049 -0.00069 -0.00039 -0.00004 -0.00008 -0.00013 -0.00017 0.00013 0.00004 0.00027 0.00018 2.68942 2.70504 2.67354 2.73770 3.23608 2.71271 1.82590 1.86315 1.99823 1.82668 1.82795 1.83958 1.83410 1.95132 1.94305 1.95509 2.88088 2.87035 2.84833 1.82818 1.84001 1.82723 1.87583 1.89016 1.96861 1.91078 1.92929 1.88840 2.10245 2.01125 1.96393 1.90718 1.90561 1.83371 1.89836 1.90071 1.83887 1.90751 1.93367 1.83745 1.93295 1.95542 1.84595 1.76755 1.76738 1.84376 1.94673 2.90354 3.03477 3.14032 2.97172 3.01518 3.18639 3.11974 3.15310 3.03800 3.10618 1.24498 -0.80439 -2.88301 -0.99484 1.20765 -3.09540 -0.89291 1.09567 -2.98502 2.19508 0.19650 -1.61201 0.40703 2.46860 -1.79555 -1.97890 -0.03755 0.03903 1.98039 1.54848 -2.70130 -2.73686 -0.70345 0.09506 -1.84032 -1.91455 2.43326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.001722 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.318567e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4232 1.4314 1.4148 1.4487 1.7125 1.4357 0.9662 0.9859 1.0574 0.9666 0.9673 0.9735 0.9706 1.0326 1.0282 1.0346 1.5245 1.519 1.5073 0.9674 0.9737 0.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 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 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.4783 108.2995 112.7909 109.4772 110.5423 108.1973 120.4725 115.2339 112.5213 109.272 109.1802 105.063 108.7637 108.9061 105.3619 109.2932 110.7934 105.2785 110.751 112.0172 105.7589 101.2693 101.257 105.6382 111.5396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 10 20 23 1 1 10 20 23 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.3458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.8743 179.9311 170.2679 172.7608 182.5562 178.7481 180.6647 174.0693 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 71.3228 -46.0984 -165.194 -57.0127 69.1738 -177.3675 -51.181 62.7646 -171.049 125.785 11.2764 -92.3632 23.3117 141.4469 -102.8782 -113.337 -2.1229 2.2759 113.49 88.7239 -154.7685 -156.8029 -40.2953 5.4388 -105.4451 -109.711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0190955722 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.473,-.1225,-.2416;.3709,-1.4034,-.7853;-.4734,.71,-.9019;.1935,-.1649,1.1238;1.8061,.4605,-.4098;-2.0884,.92,-.5246;2.9024,-.2562,.0145;3.3938,-3.7591,-.1487;-4.0333,3.5955,-1.2378;-1.8124,.1136,2.2746;3.7612,-.8367,.2974;3.7385,-.9551,1.2595;-2.9997,1.0352,-.1681;-3.2569,2.0369,-.2414;3.6418,-1.7729,-.1345;-2.951,.7506,.8291;-3.6368,3.4592,-.3688;-4.3464,3.6428,.258;3.4071,-3.0626,-.8165;2.5027,-3.0265,-1.1523;-2.7591,.3025,2.2212;-3.1856,-.5569,2.3239;1.9834,.7294,-1.3203; 0.000000 1.395200 0.000000 1.422923 2.278713 0.000000 1.394322 2.282539 2.305053 0.000000 1.464643 2.382171 2.345242 2.311518 0.000000 2.779972 3.393314 1.671793 3.016879 3.923191 0.000000 2.446502 2.892120 3.628938 2.928633 1.376849 5.155859 0.000000 4.665197 3.884919 5.957750 4.977894 4.516018 7.217378 3.541003 0.000000 5.926554 6.677665 4.594871 6.130585 6.679267 3.383719 8.031749 10.509010 0.000000 3.407375 4.053521 3.498367 2.329315 4.518796 2.926110 5.241595 6.926355 5.421573 0.000000 3.407684 3.603786 4.664934 3.723223 2.450559 6.162765 1.074440 2.979050 9.097021 5.989766 0.000000 3.689138 3.965218 5.018351 3.634547 2.919719 6.375941 1.654513 3.156637 9.345942 5.743305 0.969617 0.000000 3.661361 4.205755 2.650749 3.647697 4.846015 0.985262 6.044497 7.991372 2.961103 2.868054 7.030635 7.169573 0.000000 4.309937 5.029132 3.153563 4.314726 5.305355 1.640990 6.577303 8.822344 2.006248 3.480794 7.602696 7.755037 1.036806 0.000000 3.574345 3.355383 4.867005 4.007407 2.904089 6.343444 1.693887 2.001703 9.431047 6.253835 1.037927 1.619035 7.210776 7.881458 0.000000 3.692229 4.275595 3.022649 3.288268 4.924251 1.614077 5.994940 7.845329 3.679323 1.947174 6.917730 6.916930 1.038175 1.701236 7.124641 0.000000 5.453007 6.314996 4.224852 5.480186 6.214327 2.978045 7.530718 10.078721 0.964916 4.637745 8.580646 8.748248 2.514338 1.477633 8.966956 3.040021 0.000000 6.136312 6.986087 4.994716 5.988215 6.958833 3.622758 8.234473 10.717470 1.528951 4.789903 9.262813 9.354643 2.965647 2.003860 9.658901 3.261667 0.964442 0.000000 4.193291 3.460176 5.412772 4.742284 3.891217 6.793253 2.970128 0.965052 9.993473 6.847421 2.514189 2.976818 7.632822 8.411022 1.477736 7.594358 9.609941 10.307031 0.000000 3.658162 2.704437 4.783419 4.324601 3.632641 6.086720 3.032495 1.529062 9.304788 6.342282 2.912169 3.410977 6.909608 7.722767 1.976089 6.923541 8.965007 9.663305 0.965397 0.000000 4.085649 4.663253 3.891516 3.184441 5.271375 2.893178 6.101980 7.744083 4.942893 0.966818 6.892940 6.687714 2.510647 3.052900 7.129330 1.474934 4.176440 4.187027 7.653389 7.081658 0.000000 4.489536 4.799226 4.400760 3.607250 5.781390 3.391060 6.518227 7.723720 5.535998 1.528857 7.241708 7.016738 2.963025 3.648804 7.357638 1.999752 4.856231 4.822150 7.720439 7.109182 0.964867 0.000000 2.042158 2.726674 2.492182 3.158572 0.965791 4.153188 1.896767 4.848562 6.665019 5.264052 2.868785 3.545864 5.123656 5.507618 3.227656 5.382187 6.320041 7.144558 4.081697 3.795329 5.934219 6.453877 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5449,-.2412,.0646;1.1535,.1953,1.2418;-.6363,-.9508,.4196;.2162,.8547,-.7322;1.4041,-1.1282,-.723;-2.1578,-.322,.7103;2.674,-.7064,-1.0472;4.8913,1.2102,.9401;-5.1285,-1.9167,.4244;-1.7378,2.117,-.8507;3.6824,-.3997,-1.2557;3.6453,.3751,-1.8374;-3.0262,.1385,.7775;-3.7506,-.4609,.3405;4.0917,-.092,-.3529;-2.9205,1.0207,.2406;-4.7897,-1.3244,-.2579;-5.5421,-.7724,-.5014;4.6024,.2903,.9801;3.8362,.2984,1.5674;-2.6409,2.2465,-.5306;-2.5772,2.9848,.0872;1.493,-2.0062,-.3307; 1.6399435 0.3282616 0.3131680 -24.65669 -24.64675 -24.64270 -19.18667 -19.18520 -19.15926 -19.15904 -19.15852 -19.13652 -6.85916 -1.20892 -1.16652 -1.15876 -1.09117 -1.09041 -1.04987 -1.04695 -1.04264 -1.02148 -0.59938 -0.58702 -0.58557 -0.57876 -0.57603 -0.55827 -0.55802 -0.55768 -0.53682 -0.50947 -0.50569 -0.45453 -0.45066 -0.42995 -0.42922 -0.42487 -0.42050 -0.41576 -0.39904 -0.39666 -0.39334 -0.37517 -0.37072 -0.36127 -0.35343 -0.35092 -0.33605 -0.00984 0.00696 0.02246 0.02966 0.04042 0.07222 0.07733 0.08439 0.10786 0.11638 0.11922 0.12314 0.12850 0.13822 0.14221 0.14522 0.15070 0.15713 0.16432 0.16825 0.17222 0.18035 0.18285 0.18968 0.19542 0.20178 0.20689 0.21097 0.21678 0.22582 0.24217 0.24879 0.25320 0.25969 0.26316 0.27340 0.27669 0.27719 0.28796 0.29382 0.30203 0.31001 0.31576 0.32991 0.33743 0.34097 0.34841 0.36043 0.37486 0.39544 0.39856 0.41197 0.43800 0.45602 0.46700 0.47911 0.48246 0.49229 0.49555 0.50935 0.51399 0.51916 0.52774 0.53410 0.54130 0.56122 0.57864 0.60460 0.61401 0.62022 0.63189 0.65507 0.66032 0.75155 0.88236 0.90001 0.91002 0.92340 0.92706 0.93714 0.95703 0.96732 0.97364 0.99033 0.99856 1.00152 1.01511 1.02184 1.04128 1.05530 1.07903 1.08315 1.10583 1.15679 1.16897 1.17141 1.19313 1.23031 1.25313 1.25862 1.27427 1.29045 1.30114 1.31938 1.33121 1.35089 1.35260 1.36590 1.37797 1.38902 1.40737 1.41322 1.42234 1.43276 1.43942 1.45348 1.46398 1.47161 1.47753 1.51142 1.54234 1.55455 1.58073 1.59789 1.61675 1.62480 1.63377 1.64777 1.67109 1.69363 1.72571 1.74575 1.79940 1.83238 1.85139 1.88086 1.93099 1.95165 1.95885 1.96345 1.98327 1.99950 2.00590 2.02128 2.02773 2.04032 2.07108 2.11575 2.13031 2.24265 2.24871 2.26987 2.31897 2.33082 2.35315 2.38819 2.46140 2.55488 2.57833 2.59024 2.59508 2.62310 2.63501 2.64838 2.67040 2.73341 2.78729 2.79055 2.79839 2.81622 3.09761 3.10009 3.11872 3.12237 3.15010 3.16567 3.17637 3.19300 3.24561 3.26004 3.27771 3.27782 3.28671 3.28701 3.29963 3.31130 3.46204 3.48666 3.50457 3.63504 3.63997 3.71036 3.77214 3.78451 3.79712 3.81041 3.82050 3.82641 3.83245 3.84001 3.84262 3.86278 3.86544 3.87926 3.89017 3.91425 3.92680 3.96096 3.99574 4.09545 4.23891 4.25936 4.37791 4.64499 4.66723 4.93492 4.94305 4.95416 5.01984 5.10532 5.11557 5.25488 5.33012 5.36035 5.37862 5.52312 5.57890 5.58032 5.58486 5.67759 5.72215 5.80076 5.84225 6.28755 6.30594 6.33098 6.40578 6.42219 6.46755 6.51446 6.58408 6.63759 14.56222 49.83059 49.84762 49.86410 49.88128 49.89471 49.93005 66.82403 66.83264 66.83622 1-A. -2.6523 2.9772 0.3200 4.0000 39.0434 -40.3195 -59.3792 14.8406 -9.5840 -1.4882 59.2618 -20.1011 -39.1608 14.8406 -9.5840 -1.4882 -198.3613 23.4599 -4.8936 -15.9431 18.9952 13.3820 22.4469 7.7547 16.8807 6.3598 -816.8307 -288.5072 -268.3639 668.4729 -127.6606 -27.9925 9.7145 -17.2535 -11.7976 -375.4398 -508.7849 -125.3515 -27.6850 -42.8593 43.2091 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6925,.2222,-.5643;.4124,-1.1097,-.9803;-.2108,1.0885,-1.259;.4556,.312,.8276;2.065,.6118,-.8157;-1.8754,1.11,-.8573;3.0602,-.229,-.2125;1.9312,-3.2837,1.0828;-4.2394,3.6228,-.5273;-1.1884,-.3168,1.53;3.7237,-.937,.2075;3.9856,-.6417,1.0942;-2.7653,.9687,-.457;-3.1615,1.8807,-.1954;3.1699,-1.8041,.2963;-2.5958,.4116,.3981;-3.744,3.2312,.2056;-4.3866,3.1284,.9215;2.186,-2.958,.2091;1.398,-2.5097,-.1461;-2.1571,-.3637,1.614;-2.3803,-1.3014,1.5367;2.2562,.7065,-1.7581; 0.000000 1.423191 0.000000 1.431426 2.301777 0.000000 1.414788 2.300331 2.324029 0.000000 1.448742 2.392010 2.367107 2.319624 0.000000 2.732737 3.190023 1.712495 2.984813 3.971989 0.000000 2.435856 2.894071 3.678368 2.856296 1.435668 5.154455 0.000000 4.066828 3.359959 5.402644 3.895058 4.335627 6.128483 3.504871 0.000000 5.990689 6.651397 4.815332 5.902522 6.992463 3.465774 8.259467 9.400399 0.000000 2.866092 3.081079 3.272479 1.895126 4.116987 2.864717 4.592912 4.328334 5.390788 0.000000 3.335844 3.522083 4.661963 3.553148 2.489413 6.055878 1.057367 3.079974 9.205546 5.124682 0.000000 3.787071 4.158150 5.112872 3.666286 2.984608 6.420912 1.653593 3.346830 9.405609 5.202523 0.970573 0.000000 3.539033 3.832937 2.680068 3.529239 4.856720 0.985929 5.952325 6.520012 3.036791 2.843784 6.795582 7.111558 0.000000 4.211883 4.725658 3.235044 4.073202 5.414015 1.638980 6.569682 7.364820 2.075253 3.420389 7.450369 7.688124 1.028225 0.000000 3.314223 3.116960 4.713294 3.482406 2.879897 5.939458 1.658852 2.083866 9.220949 4.767468 1.032602 1.628814 6.594070 7.342067 0.000000 3.431511 3.642016 2.982068 3.083119 4.820498 1.607135 5.724855 5.883697 3.724136 1.947412 6.464635 6.701462 1.034593 1.682435 6.177630 0.000000 5.415672 6.125870 4.384064 5.152265 6.453641 3.020141 7.644956 8.684577 0.967312 4.568758 8.552261 8.691192 2.552664 1.524466 8.553626 3.050525 0.000000 6.037417 6.679005 5.133505 5.602482 7.139623 3.680250 8.246966 9.003079 1.537793 4.740034 9.100212 9.183534 3.032061 2.074850 9.045451 3.295719 0.967432 0.000000 3.597541 2.824216 4.926847 3.750889 3.715941 5.846361 2.896429 0.966648 9.226780 4.484091 2.539418 3.063839 6.354304 7.223023 1.518950 5.852815 8.571524 8.986098 0.000000 2.852355 1.904488 4.095561 3.130178 3.261444 4.931797 2.822917 1.547173 8.338599 3.782560 2.829687 3.423978 5.434012 6.329859 1.957893 4.978038 7.715061 8.147964 0.973696 0.000000 3.634385 3.726889 3.761832 2.810930 4.968081 2.891096 5.529453 5.052000 4.981243 0.973469 6.073777 6.170967 2.536603 3.052908 5.673443 1.507286 4.174387 4.200604 5.250373 4.510237 0.000000 4.022193 3.764568 4.270191 3.338901 5.381041 3.435235 5.814583 4.767062 5.653585 1.545984 6.257686 6.415330 3.045718 3.706227 5.709329 2.068103 4.916895 4.901678 5.035699 4.309065 0.966932 0.000000 2.026025 2.702402 2.545779 3.175466 0.966225 4.247819 1.977478 4.909039 7.225760 4.870723 2.952745 3.597844 5.193875 5.759512 3.370258 5.317742 6.799452 7.561196 4.159733 3.698502 5.656304 6.031988 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5495,-.6537,.1828;.9907,.2309,1.2067;-.6484,-1.2851,.6468;.2625,.1115,-.9721;1.5444,-1.6467,-.1681;-2.1067,-.3959,.7711;2.8112,-1.1206,-.5919;3.3426,2.2955,-.016;-5.4232,-1.0991,.0513;-.8582,1.6323,-.8209;3.7297,-.6512,-.8243;3.783,-.5122,-1.7834;-2.8142,.2903,.7476;-3.6232,-.0826,.2341;3.6866,.2688,-.3573;-2.4099,1.0829,.2196;-4.8178,-.6295,-.5391;-5.3397,.0914,-.9184;3.4217,1.4878,.5092;2.525,1.2969,.8373;-1.6728,2.1149,-.595;-1.3905,2.862,-.0499;1.6868,-2.2927,.536; 1.5556856 0.4015564 0.3629533 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= 302 301 302 302 302 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 2.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 23 MxSgA2= 23. 1 -1.04347830e+00 1.17130516e+00 1.25886336e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.007093210 0.003722318 -0.000857028 0.001045547 -0.008833391 -0.003636241 -0.005572477 0.005560516 -0.004639783 -0.003303716 -0.000278690 0.009019432 0.001263933 0.001397119 -0.001069168 0.000429374 -0.000445576 -0.000120112 -0.001228097 0.000309393 0.000336715 0.000636975 -0.002524075 0.001607054 -0.000824343 0.000908052 -0.002953342 0.003707233 -0.000157546 0.000239785 0.000714330 -0.001382909 0.000666691 0.000891510 0.000490016 0.000833299 -0.000107113 0.000217150 -0.000192801 0.000406553 -0.002233766 -0.000055076 0.000900986 0.001983643 0.000913532 -0.000458261 0.000732801 -0.002114445 0.001610588 0.000864544 -0.000109806 -0.002016138 0.001299545 0.002818993 0.001506008 -0.000677122 -0.001079223 -0.003333089 0.000357114 -0.001732809 -0.000139620 0.000856604 0.001526461 -0.002027543 -0.002325725 0.001011296 -0.001195851 0.000159985 -0.000413424 0.009019432 0.002537816 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017091432111 -784.017092023839 -0.000000591727 -784.017092027511 -0.000000003673 -784.017092029072 -0.000000001561 -784.017092029311 -0.000000000239 -784.017092029 5 7.814071765200e+02 -3.179796389644e+03 9.474328479274e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT26705S Wed Jun 28 21:57:48 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.021258 -0.446808 -0.476640 -0.441285 -0.870918 0.397409 0.619804 0.333328 0.343614 0.355623 -0.665683 0.365520 -0.651932 0.555255 0.544551 0.518439 -0.632218 0.341990 -0.605949 0.337788 -0.623910 0.336396 0.344367 1.00000 -24.66026 -24.65555 -24.65238 -19.19637 -19.19320 -19.15668 -19.15250 -19.15192 -19.13978 -6.86906 -1.21101 -1.16992 -1.16426 -1.09767 -1.09621 -1.04366 -1.03882 -1.03774 -1.02538 -0.60137 -0.59597 -0.58937 -0.58288 -0.58095 -0.55975 -0.55541 -0.55303 -0.53660 -0.51263 -0.50833 -0.45676 -0.45004 -0.43364 -0.42990 -0.42580 -0.42227 -0.41524 -0.40332 -0.40044 -0.39794 -0.38255 -0.37641 -0.35759 -0.34953 -0.34861 -0.34094 -0.01013 0.01063 0.01879 0.03200 0.04553 0.06809 0.07902 0.10049 0.10908 0.11622 0.11825 0.12309 0.13627 0.13840 0.14353 0.14757 0.15259 0.16329 0.16961 0.17200 0.17540 0.17926 0.18357 0.18559 0.19586 0.20693 0.21345 0.21462 0.22276 0.22680 0.23766 0.24997 0.26004 0.26291 0.26832 0.27008 0.27227 0.27550 0.28396 0.28762 0.30020 0.30776 0.31784 0.32394 0.33432 0.34448 0.34591 0.37011 0.39026 0.40470 0.41046 0.43416 0.44718 0.46642 0.47985 0.48399 0.48871 0.49564 0.50059 0.51023 0.51203 0.52126 0.52493 0.52739 0.54232 0.55256 0.57043 0.58835 0.61113 0.62568 0.63824 0.65770 0.67338 0.75940 0.87836 0.90453 0.91233 0.92988 0.94009 0.95154 0.95528 0.97087 0.97508 0.99173 0.99971 1.00871 1.02800 1.03984 1.05224 1.05704 1.07077 1.09122 1.10107 1.16834 1.17211 1.18199 1.19833 1.20288 1.23603 1.26105 1.26888 1.28862 1.29871 1.30742 1.34258 1.35315 1.36276 1.36717 1.37016 1.38521 1.39321 1.41099 1.42842 1.43105 1.43963 1.45183 1.46120 1.47227 1.48081 1.50001 1.54197 1.54908 1.59439 1.59782 1.60160 1.61891 1.63568 1.64790 1.67788 1.69506 1.75114 1.75655 1.79657 1.82840 1.85044 1.86754 1.93025 1.93825 1.96090 1.97437 1.99629 2.00690 2.01890 2.04151 2.04721 2.10712 2.13064 2.16084 2.17917 2.21691 2.24513 2.26523 2.29845 2.36236 2.37588 2.39745 2.45471 2.55631 2.56703 2.59367 2.60637 2.62400 2.65297 2.66892 2.69881 2.72889 2.77476 2.77885 2.79722 2.80043 3.09851 3.10288 3.11357 3.12423 3.13768 3.15061 3.17913 3.19334 3.21604 3.25089 3.25638 3.27861 3.28180 3.28417 3.31540 3.32310 3.46803 3.48573 3.50975 3.65269 3.65517 3.70332 3.76735 3.79195 3.79781 3.80818 3.81581 3.82106 3.82535 3.83205 3.84029 3.85537 3.86544 3.87553 3.88874 3.90514 3.91173 3.94098 3.96276 4.08253 4.20318 4.23036 4.35377 4.63119 4.65132 4.94308 4.95845 4.96022 5.01294 5.09310 5.10681 5.25371 5.33536 5.34776 5.36858 5.51761 5.57788 5.59617 5.60111 5.64879 5.67981 5.75073 5.76585 6.29462 6.32465 6.35533 6.41196 6.44023 6.50874 6.56382 6.59029 6.63238 14.53115 49.82443 49.83451 49.86541 49.87895 49.89088 49.93001 66.82318 66.83077 66.84267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.978892 -0.447426 -0.454542 -0.432345 -0.801486 0.383016 0.574532 0.330305 0.345228 0.342342 -0.599415 0.373052 -0.615331 0.557375 0.522241 0.516434 -0.646759 0.342107 -0.627393 0.328705 -0.641961 0.333106 0.339325 1.00000 -1.10850874e+00 1.32465226e+00 -8.75524582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8175 3.3669 -2.2254 4.9221 22.0105 -42.3152 -60.1162 0.9207 -15.4418 -3.6312 48.8175 -15.5082 -33.3093 0.9207 -15.4418 -3.6312 -258.6506 34.4124 -14.8707 16.2378 -7.6734 -57.7369 22.1967 -6.2856 12.0641 -2.9252 -574.2079 -379.6580 -218.6890 130.2193 -183.8131 15.6514 -8.4147 -54.9333 0.8696 -410.4548 -391.3226 -135.7467 -73.2794 -29.4299 -17.1101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.017092 8.447E-9 1.026E-5 27.5399175,-8.363583,-19.1763346,-21.1155146,3.7850964,-10.6333867 C01 [X(B1F3H13O6)] -1.2587534 -0.0343338 1.4711898 0.000015219 0.000001912 0.000028215 -0.000008761 -0.000010730 0.000001488 -0.000012020 -0.000000856 -0.000023537 0.000001955 0.000002726 -0.000016869 -0.000009411 -0.000010181 -0.000002873 -0.000000377 -0.000007366 0.000004067 -0.000023107 0.000019313 -0.000019482 0.000012133 0.000002481 0.000004105 -0.000004930 -0.000007611 -0.000004852 0.000005468 0.000008961 0.000009135 0.000017096 -0.000015268 -0.000003001 0.000000597 0.000015713 -0.000010408 -0.000001185 -0.000008778 -0.000003457 -0.000004951 -0.000000207 0.000005754 0.000004086 0.000012817 -0.000001486 -0.000001862 -0.000003259 0.000012393 -0.000000925 -0.000003616 -0.000009906 -0.000001283 -0.000000375 -0.000004342 -0.000007876 -0.000001870 0.000027690 0.000006912 0.000000398 0.000003292 0.000007729 0.000005706 0.000001905 0.000005084 0.000006972 0.000015013 0.000000408 -0.000006882 -0.000012846 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6925,.2222,-.5643;.4124,-1.1097,-.9803;-.2108,1.0885,-1.259;.4556,.312,.8276;2.065,.6118,-.8157;-1.8754,1.11,-.8573;3.0602,-.229,-.2125;1.9312,-3.2837,1.0828;-4.2394,3.6228,-.5273;-1.1884,-.3168,1.53;3.7237,-.937,.2075;3.9856,-.6417,1.0942;-2.7653,.9687,-.457;-3.1615,1.8807,-.1954;3.1699,-1.8041,.2963;-2.5958,.4116,.3981;-3.744,3.2312,.2056;-4.3866,3.1284,.9215;2.186,-2.958,.2091;1.398,-2.5097,-.1461;-2.1571,-.3637,1.614;-2.3803,-1.3014,1.5367;2.2562,.7065,-1.7581; Gaussian 16 GINC-DEPAZ10 LAMSABHI Optimization basicity/ CONF83 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6925,.2222,-.5643;.4124,-1.1097,-.9803;-.2108,1.0885,-1.259;.4556,.312,.8276;2.065,.6118,-.8157;-1.8754,1.11,-.8573;3.0602,-.229,-.2125;1.9312,-3.2837,1.0828;-4.2394,3.6228,-.5273;-1.1884,-.3168,1.53;3.7237,-.937,.2075;3.9856,-.6417,1.0942;-2.7653,.9687,-.457;-3.1615,1.8807,-.1954;3.1699,-1.8041,.2963;-2.5958,.4116,.3981;-3.744,3.2312,.2056;-4.3866,3.1284,.9215;2.186,-2.958,.2091;1.398,-2.5097,-.1461;-2.1571,-.3637,1.614;-2.3803,-1.3014,1.5367;2.2562,.7065,-1.7581; Optimization basicity/ 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/basicity/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 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4232 1.4314 1.4148 1.4487 1.7125 1.4357 0.9662 0.9859 1.0574 0.9666 0.9673 0.9735 0.9706 1.0326 1.0282 1.0346 1.5245 1.519 1.5073 0.9674 0.9737 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 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 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.4783 108.2995 112.7909 109.4772 110.5423 108.1973 120.4725 115.2339 112.5213 109.272 109.1802 105.063 108.7637 108.9061 105.3619 109.2932 110.7934 105.2785 110.751 112.0172 105.7589 101.2693 101.257 105.6382 111.5396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 20 23 1 1 10 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.3458 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.8743 179.9311 170.2679 172.7608 182.5562 178.7481 180.6647 174.0693 177.9788 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 71.3228 -46.0984 -165.194 -57.0127 69.1738 -177.3675 -51.181 62.7646 -171.049 125.785 11.2764 -92.3632 23.3117 141.4469 -102.8782 -113.337 -2.1229 2.2759 113.49 88.7239 -154.7685 -156.8029 -40.2953 5.4388 -105.4451 -109.711 139.4051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00097 0.00105 0.00138 0.00193 0.00263 0.00742 0.00782 0.00974 0.01089 0.01265 0.01400 0.01450 0.01712 0.02011 0.02038 0.02178 0.02312 0.02547 0.02698 0.02756 0.02877 0.03217 0.03475 0.03583 0.03911 0.03964 0.04426 0.04670 0.05020 0.05402 0.05984 0.06854 0.07517 0.07776 0.08122 0.08511 0.08859 0.09024 0.09225 0.09683 0.10371 0.13866 0.16928 0.19073 0.23843 0.25895 0.29209 0.30595 0.34372 0.34945 0.35846 0.38438 0.43936 0.48492 0.48673 0.51000 0.52002 0.52130 0.52187 0.52226 0.52391 0.73692 0.81628 Angle between quadratic step and forces= 69.67 degrees. 1 2 0.00066549 0.00000034 0.00000025 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.68944 2.70500 2.67356 2.73773 3.23615 2.71302 1.82590 1.86314 1.99813 1.82670 1.82796 1.83959 1.83412 1.95133 1.94306 1.95510 2.88082 2.87040 2.84836 1.82818 1.84002 1.82724 1.87585 1.89018 1.96857 1.91074 1.92933 1.88840 2.10264 2.01121 1.96387 1.90716 1.90555 1.83370 1.89828 1.90077 1.83891 1.90753 1.93371 1.83746 1.93297 1.95507 1.84584 1.76748 1.76727 1.84374 1.94673 2.90328 3.03468 3.14039 2.97173 3.01524 3.18621 3.11974 3.15319 3.03808 3.10632 1.24482 -0.80457 -2.88318 -0.99506 1.20731 -3.09565 -0.89328 1.09545 -2.98537 2.19536 0.19681 -1.61204 0.40687 2.46871 -1.79556 -1.97810 -0.03705 0.03972 1.98077 1.54852 -2.70122 -2.73673 -0.70328 0.09493 -1.84036 -1.91482 2.43308 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00012 0.00006 -0.00002 -0.00142 0.00001 0.00001 0.00054 -0.00003 -0.00000 -0.00001 -0.00000 -0.00024 0.00003 0.00004 -0.00009 0.00082 -0.00017 0.00000 -0.00003 -0.00000 -0.00002 0.00004 -0.00001 0.00007 -0.00009 0.00001 -0.00064 0.00008 0.00011 -0.00011 -0.00009 0.00007 -0.00006 -0.00002 0.00003 -0.00007 0.00003 -0.00001 -0.00006 0.00054 0.00012 -0.00011 0.00005 0.00003 0.00007 0.00031 0.00046 0.00000 -0.00012 0.00008 0.00020 0.00003 -0.00001 -0.00017 -0.00012 -0.00001 -0.00008 -0.00009 0.00058 0.00059 0.00068 0.00070 0.00064 0.00065 -0.00044 -0.00047 0.00031 0.00032 0.00009 0.00010 -0.00117 -0.00088 -0.00127 -0.00099 -0.00013 -0.00016 -0.00014 -0.00018 0.00053 0.00044 0.00059 0.00049 -0.00001 0.00006 -0.00012 0.00006 -0.00002 -0.00142 0.00001 0.00001 0.00054 -0.00003 -0.00000 -0.00001 -0.00000 -0.00024 0.00003 0.00004 -0.00009 0.00082 -0.00017 0.00000 -0.00003 -0.00000 -0.00002 0.00004 -0.00001 0.00007 -0.00009 0.00001 -0.00064 0.00008 0.00011 -0.00011 -0.00009 0.00007 -0.00006 -0.00002 0.00003 -0.00007 0.00003 -0.00001 -0.00006 0.00054 0.00012 -0.00011 0.00005 0.00003 0.00007 0.00031 0.00046 0.00000 -0.00012 0.00008 0.00020 0.00003 -0.00001 -0.00017 -0.00012 -0.00001 -0.00008 -0.00009 0.00058 0.00059 0.00068 0.00070 0.00064 0.00065 -0.00044 -0.00047 0.00031 0.00032 0.00009 0.00010 -0.00117 -0.00088 -0.00127 -0.00099 -0.00013 -0.00016 -0.00014 -0.00018 0.00053 0.00044 0.00059 0.00049 2.68943 2.70506 2.67344 2.73778 3.23613 2.71160 1.82591 1.86314 1.99868 1.82667 1.82795 1.83958 1.83411 1.95110 1.94309 1.95514 2.88073 2.87122 2.84819 1.82818 1.83999 1.82723 1.87583 1.89023 1.96856 1.91081 1.92924 1.88841 2.10201 2.01129 1.96398 1.90705 1.90547 1.83376 1.89823 1.90075 1.83894 1.90746 1.93374 1.83744 1.93291 1.95561 1.84596 1.76737 1.76731 1.84377 1.94680 2.90359 3.03514 3.14039 2.97161 3.01532 3.18641 3.11977 3.15318 3.03792 3.10620 1.24481 -0.80465 -2.88327 -0.99448 1.20790 -3.09497 -0.89258 1.09608 -2.98471 2.19492 0.19634 -1.61174 0.40719 2.46880 -1.79546 -1.97927 -0.03793 0.03845 1.97979 1.54840 -2.70138 -2.73687 -0.70346 0.09546 -1.83993 -1.91423 2.43357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.003234 0.000666 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.827747e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 666.9482977357 23 23 23 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) -0.0207479225 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.423191 0.000000 1.431426 2.301777 0.000000 1.414788 2.300331 2.324029 0.000000 1.448742 2.392010 2.367107 2.319624 0.000000 2.732737 3.190023 1.712495 2.984813 3.971989 0.000000 2.435856 2.894071 3.678368 2.856296 1.435668 5.154455 0.000000 4.066828 3.359959 5.402644 3.895058 4.335627 6.128483 3.504871 0.000000 5.990689 6.651397 4.815332 5.902522 6.992463 3.465774 8.259467 9.400399 0.000000 2.866092 3.081079 3.272479 1.895126 4.116987 2.864717 4.592912 4.328334 5.390788 0.000000 3.335844 3.522083 4.661963 3.553148 2.489413 6.055878 1.057367 3.079974 9.205546 5.124682 0.000000 3.787071 4.158150 5.112872 3.666286 2.984608 6.420912 1.653593 3.346830 9.405609 5.202523 0.970573 0.000000 3.539033 3.832937 2.680068 3.529239 4.856720 0.985929 5.952325 6.520012 3.036791 2.843784 6.795582 7.111558 0.000000 4.211883 4.725658 3.235044 4.073202 5.414015 1.638980 6.569682 7.364820 2.075253 3.420389 7.450369 7.688124 1.028225 0.000000 3.314223 3.116960 4.713294 3.482406 2.879897 5.939458 1.658852 2.083866 9.220949 4.767468 1.032602 1.628814 6.594070 7.342067 0.000000 3.431511 3.642016 2.982068 3.083119 4.820498 1.607135 5.724855 5.883697 3.724136 1.947412 6.464635 6.701462 1.034593 1.682435 6.177630 0.000000 5.415672 6.125870 4.384064 5.152265 6.453641 3.020141 7.644956 8.684577 0.967312 4.568758 8.552261 8.691192 2.552664 1.524466 8.553626 3.050525 0.000000 6.037417 6.679005 5.133505 5.602482 7.139623 3.680250 8.246966 9.003079 1.537793 4.740034 9.100212 9.183534 3.032061 2.074850 9.045451 3.295719 0.967432 0.000000 3.597541 2.824216 4.926847 3.750889 3.715941 5.846361 2.896429 0.966648 9.226780 4.484091 2.539418 3.063839 6.354304 7.223023 1.518950 5.852815 8.571524 8.986098 0.000000 2.852355 1.904488 4.095561 3.130178 3.261444 4.931797 2.822917 1.547173 8.338599 3.782560 2.829687 3.423978 5.434012 6.329859 1.957893 4.978038 7.715061 8.147964 0.973696 0.000000 3.634385 3.726889 3.761832 2.810930 4.968081 2.891096 5.529453 5.052000 4.981243 0.973469 6.073777 6.170967 2.536603 3.052908 5.673443 1.507286 4.174387 4.200604 5.250373 4.510237 0.000000 4.022193 3.764568 4.270191 3.338901 5.381041 3.435235 5.814583 4.767062 5.653585 1.545984 6.257686 6.415330 3.045718 3.706227 5.709329 2.068103 4.916895 4.901678 5.035699 4.309065 0.966932 0.000000 2.026025 2.702402 2.545779 3.175466 0.966225 4.247819 1.977478 4.909039 7.225760 4.870723 2.952745 3.597844 5.193875 5.759512 3.370258 5.317742 6.799452 7.561196 4.159733 3.698502 5.656304 6.031988 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5495,-.6537,.1828;.9907,.2309,1.2067;-.6484,-1.2851,.6468;.2625,.1115,-.9721;1.5444,-1.6467,-.1681;-2.1067,-.3959,.7711;2.8112,-1.1206,-.5919;3.3426,2.2955,-.016;-5.4232,-1.0991,.0513;-.8582,1.6323,-.8209;3.7297,-.6512,-.8243;3.783,-.5122,-1.7834;-2.8142,.2903,.7476;-3.6232,-.0826,.2341;3.6866,.2688,-.3573;-2.4099,1.0829,.2196;-4.8178,-.6295,-.5391;-5.3397,.0914,-.9184;3.4217,1.4878,.5092;2.525,1.2969,.8373;-1.6728,2.1149,-.595;-1.3905,2.862,-.0499;1.6868,-2.2927,.536; 1.5556856 0.4015564 0.3629533 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= 298 RedAO= T EigKep= 2.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017092029304 -784.017092029 1 7.814072209617e+02 -3.179796396637e+03 9.474328104795e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.86D+01 9.05D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.90D+00 1.65D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.99D-02 1.89D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.62D-05 8.33D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.67D-08 2.92D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.32D-10 1.32D-06. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.32D-13 3.65D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.783 3.091 80.126 -1.705 -0.575 73.087 76.448 2.522 76.614 -1.853 -1.545 70.896 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6357.400S Wed Jun 28 22:11:17 2023 -24.66026 -24.65555 -24.65239 -19.19637 -19.19320 -19.15668 -19.15250 -19.15192 -19.13977 -6.86906 -1.21101 -1.16992 -1.16426 -1.09767 -1.09621 -1.04366 -1.03882 -1.03774 -1.02538 -0.60137 -0.59597 -0.58937 -0.58288 -0.58095 -0.55975 -0.55541 -0.55303 -0.53660 -0.51263 -0.50833 -0.45676 -0.45004 -0.43364 -0.42990 -0.42580 -0.42227 -0.41524 -0.40332 -0.40044 -0.39794 -0.38255 -0.37641 -0.35759 -0.34953 -0.34861 -0.34094 -0.01013 0.01063 0.01879 0.03200 0.04553 0.06809 0.07902 0.10049 0.10908 0.11622 0.11825 0.12309 0.13627 0.13840 0.14353 0.14757 0.15259 0.16329 0.16961 0.17200 0.17540 0.17926 0.18357 0.18559 0.19586 0.20693 0.21345 0.21462 0.22276 0.22680 0.23766 0.24997 0.26004 0.26291 0.26832 0.27008 0.27227 0.27550 0.28396 0.28761 0.30020 0.30776 0.31784 0.32394 0.33432 0.34448 0.34591 0.37011 0.39026 0.40470 0.41046 0.43416 0.44718 0.46642 0.47985 0.48399 0.48871 0.49564 0.50059 0.51023 0.51203 0.52126 0.52493 0.52739 0.54232 0.55256 0.57043 0.58835 0.61113 0.62568 0.63824 0.65770 0.67338 0.75940 0.87836 0.90453 0.91233 0.92988 0.94009 0.95154 0.95528 0.97087 0.97508 0.99173 0.99971 1.00871 1.02800 1.03984 1.05224 1.05704 1.07077 1.09122 1.10107 1.16834 1.17211 1.18199 1.19833 1.20288 1.23603 1.26105 1.26888 1.28862 1.29871 1.30742 1.34258 1.35315 1.36276 1.36717 1.37016 1.38521 1.39321 1.41099 1.42842 1.43105 1.43963 1.45183 1.46120 1.47227 1.48081 1.50001 1.54197 1.54908 1.59439 1.59782 1.60160 1.61891 1.63568 1.64790 1.67788 1.69506 1.75114 1.75655 1.79657 1.82840 1.85044 1.86754 1.93025 1.93825 1.96090 1.97437 1.99629 2.00690 2.01890 2.04151 2.04721 2.10712 2.13064 2.16084 2.17917 2.21691 2.24513 2.26523 2.29845 2.36236 2.37588 2.39745 2.45471 2.55631 2.56703 2.59367 2.60637 2.62400 2.65297 2.66892 2.69881 2.72889 2.77476 2.77885 2.79722 2.80043 3.09851 3.10288 3.11357 3.12423 3.13768 3.15061 3.17913 3.19334 3.21604 3.25089 3.25638 3.27861 3.28180 3.28417 3.31540 3.32310 3.46803 3.48573 3.50975 3.65269 3.65517 3.70332 3.76735 3.79195 3.79781 3.80817 3.81581 3.82106 3.82535 3.83205 3.84029 3.85537 3.86544 3.87553 3.88874 3.90514 3.91173 3.94098 3.96276 4.08253 4.20318 4.23036 4.35377 4.63119 4.65132 4.94308 4.95845 4.96022 5.01294 5.09310 5.10681 5.25371 5.33536 5.34776 5.36858 5.51761 5.57788 5.59617 5.60111 5.64879 5.67981 5.75073 5.76585 6.29462 6.32465 6.35532 6.41196 6.44023 6.50874 6.56382 6.59029 6.63238 14.53115 49.82443 49.83451 49.86541 49.87895 49.89088 49.93001 66.82318 66.83077 66.84267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.978893 -0.447427 -0.454542 -0.432345 -0.801486 0.383016 0.574533 0.330305 0.345228 0.342342 -0.599417 0.373052 -0.615331 0.557375 0.522241 0.516434 -0.646759 0.342107 -0.627394 0.328705 -0.641961 0.333106 0.339325 1.00000 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 0.978893 -0.447427 -0.454542 -0.432345 -0.462161 0.870409 0.841493 0.040576 0.031617 0.033486 1.00000 -1.10851026e+00 1.32465204e+00 -8.75525907e-01 8.17830620e+01 3.09140888e+00 8.01257366e+01 -1.70518899e+00 -5.74827336e-01 7.30866758e+01 -0.0006 0.0009 0.0014 7.9460 11.7758 17.2586 27.5732 34.5834 40.0445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.017092 6.453E-9 1.029E-5 0.1721143 0.1907207 -783.8263713 -783.8254271 -783.8931752 27.539906,-8.3635782,-19.1763278,-21.1155032,3.7851028,-10.6333917 C01 [X(B1F3H13O6)] -1.2587543 -0.0343323 1.4711909 2.5119002 0.0030195 -0.039746 -0.0391936 2.2951925 -0.0031893 -0.0808088 0.0121958 2.1840455 -0.7088554 -0.1000577 -0.0534507 -0.0566134 -1.325722 -0.1325794 -0.0565398 -0.1285788 -0.6575574 -1.2678213 0.343926 -0.1493365 0.3373154 -0.8394761 0.1936665 -0.1784849 0.2062603 -0.7333559 -0.7679948 -0.0156903 0.2015338 -0.0438412 -0.5931023 -0.009018 0.2333578 -0.0345933 -1.2606033 -1.6801204 0.1053594 -0.0187883 0.0785479 -1.0637595 0.2083768 -0.0189709 0.201574 -0.8243655 0.9833081 -0.0464516 -0.1569002 0.0071277 0.3615569 0.0256928 -0.2235725 0.0314627 0.5028531 1.0465439 -0.597012 0.4330272 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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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6925,.2222,-.5643;.4124,-1.1097,-.9803;-.2108,1.0885,-1.259;.4556,.312,.8276;2.065,.6118,-.8157;-1.8754,1.11,-.8573;3.0602,-.229,-.2125;1.9312,-3.2837,1.0828;-4.2394,3.6228,-.5273;-1.1884,-.3168,1.53;3.7237,-.937,.2075;3.9856,-.6417,1.0942;-2.7653,.9687,-.457;-3.1615,1.8807,-.1954;3.1699,-1.8041,.2963;-2.5958,.4116,.3981;-3.744,3.2312,.2056;-4.3866,3.1284,.9215;2.186,-2.958,.2091;1.398,-2.5097,-.1461;-2.1571,-.3637,1.614;-2.3803,-1.3014,1.5367;2.2562,.7065,-1.7581; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6925,.2222,-.5643;.4124,-1.1097,-.9803;-.2108,1.0885,-1.259;.4556,.312,.8276;2.065,.6118,-.8157;-1.8754,1.11,-.8573;3.0602,-.229,-.2125;1.9312,-3.2837,1.0828;-4.2394,3.6228,-.5273;-1.1884,-.3168,1.53;3.7237,-.937,.2075;3.9856,-.6417,1.0942;-2.7653,.9687,-.457;-3.1615,1.8807,-.1954;3.1699,-1.8041,.2963;-2.5958,.4116,.3981;-3.744,3.2312,.2056;-4.3866,3.1284,.9215;2.186,-2.958,.2091;1.398,-2.5097,-.1461;-2.1571,-.3637,1.614;-2.3803,-1.3014,1.5367;2.2562,.7065,-1.7581; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 666.9482977357 23 23 23 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) -0.0207479225 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423191 0.000000 1.431426 2.301777 0.000000 1.414788 2.300331 2.324029 0.000000 1.448742 2.392010 2.367107 2.319624 0.000000 2.732737 3.190023 1.712495 2.984813 3.971989 0.000000 2.435856 2.894071 3.678368 2.856296 1.435668 5.154455 0.000000 4.066828 3.359959 5.402644 3.895058 4.335627 6.128483 3.504871 0.000000 5.990689 6.651397 4.815332 5.902522 6.992463 3.465774 8.259467 9.400399 0.000000 2.866092 3.081079 3.272479 1.895126 4.116987 2.864717 4.592912 4.328334 5.390788 0.000000 3.335844 3.522083 4.661963 3.553148 2.489413 6.055878 1.057367 3.079974 9.205546 5.124682 0.000000 3.787071 4.158150 5.112872 3.666286 2.984608 6.420912 1.653593 3.346830 9.405609 5.202523 0.970573 0.000000 3.539033 3.832937 2.680068 3.529239 4.856720 0.985929 5.952325 6.520012 3.036791 2.843784 6.795582 7.111558 0.000000 4.211883 4.725658 3.235044 4.073202 5.414015 1.638980 6.569682 7.364820 2.075253 3.420389 7.450369 7.688124 1.028225 0.000000 3.314223 3.116960 4.713294 3.482406 2.879897 5.939458 1.658852 2.083866 9.220949 4.767468 1.032602 1.628814 6.594070 7.342067 0.000000 3.431511 3.642016 2.982068 3.083119 4.820498 1.607135 5.724855 5.883697 3.724136 1.947412 6.464635 6.701462 1.034593 1.682435 6.177630 0.000000 5.415672 6.125870 4.384064 5.152265 6.453641 3.020141 7.644956 8.684577 0.967312 4.568758 8.552261 8.691192 2.552664 1.524466 8.553626 3.050525 0.000000 6.037417 6.679005 5.133505 5.602482 7.139623 3.680250 8.246966 9.003079 1.537793 4.740034 9.100212 9.183534 3.032061 2.074850 9.045451 3.295719 0.967432 0.000000 3.597541 2.824216 4.926847 3.750889 3.715941 5.846361 2.896429 0.966648 9.226780 4.484091 2.539418 3.063839 6.354304 7.223023 1.518950 5.852815 8.571524 8.986098 0.000000 2.852355 1.904488 4.095561 3.130178 3.261444 4.931797 2.822917 1.547173 8.338599 3.782560 2.829687 3.423978 5.434012 6.329859 1.957893 4.978038 7.715061 8.147964 0.973696 0.000000 3.634385 3.726889 3.761832 2.810930 4.968081 2.891096 5.529453 5.052000 4.981243 0.973469 6.073777 6.170967 2.536603 3.052908 5.673443 1.507286 4.174387 4.200604 5.250373 4.510237 0.000000 4.022193 3.764568 4.270191 3.338901 5.381041 3.435235 5.814583 4.767062 5.653585 1.545984 6.257686 6.415330 3.045718 3.706227 5.709329 2.068103 4.916895 4.901678 5.035699 4.309065 0.966932 0.000000 2.026025 2.702402 2.545779 3.175466 0.966225 4.247819 1.977478 4.909039 7.225760 4.870723 2.952745 3.597844 5.193875 5.759512 3.370258 5.317742 6.799452 7.561196 4.159733 3.698502 5.656304 6.031988 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5495,-.6537,.1828;.9907,.2309,1.2067;-.6484,-1.2851,.6468;.2625,.1115,-.9721;1.5444,-1.6467,-.1681;-2.1067,-.3959,.7711;2.8112,-1.1206,-.5919;3.3426,2.2955,-.016;-5.4232,-1.0991,.0513;-.8582,1.6323,-.8209;3.7297,-.6512,-.8243;3.783,-.5122,-1.7834;-2.8142,.2903,.7476;-3.6232,-.0826,.2341;3.6866,.2688,-.3573;-2.4099,1.0829,.2196;-4.8178,-.6295,-.5391;-5.3397,.0914,-.9184;3.4217,1.4878,.5092;2.525,1.2969,.8373;-1.6728,2.1149,-.595;-1.3905,2.862,-.0499;1.6868,-2.2927,.536; 1.5556856 0.4015564 0.3629533 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= 298 RedAO= T EigKep= 2.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017092029290 -784.017092029 1 7.814071584215e+02 -3.179796372969e+03 9.474328493518e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT116S Wed Jun 28 22:11:32 2023 -24.66026 -24.65555 -24.65238 -19.19637 -19.19320 -19.15668 -19.15250 -19.15192 -19.13978 -6.86906 -1.21101 -1.16992 -1.16426 -1.09767 -1.09621 -1.04366 -1.03882 -1.03774 -1.02538 -0.60137 -0.59597 -0.58937 -0.58288 -0.58095 -0.55975 -0.55541 -0.55303 -0.53660 -0.51263 -0.50833 -0.45676 -0.45004 -0.43364 -0.42990 -0.42580 -0.42227 -0.41524 -0.40332 -0.40044 -0.39794 -0.38255 -0.37641 -0.35759 -0.34953 -0.34861 -0.34094 -0.01013 0.01063 0.01879 0.03200 0.04553 0.06809 0.07902 0.10049 0.10908 0.11622 0.11825 0.12309 0.13627 0.13840 0.14353 0.14757 0.15259 0.16329 0.16961 0.17200 0.17540 0.17926 0.18357 0.18559 0.19586 0.20693 0.21345 0.21462 0.22276 0.22680 0.23766 0.24997 0.26004 0.26291 0.26832 0.27008 0.27227 0.27550 0.28396 0.28762 0.30020 0.30776 0.31784 0.32394 0.33432 0.34448 0.34591 0.37011 0.39026 0.40470 0.41046 0.43416 0.44718 0.46642 0.47985 0.48399 0.48871 0.49564 0.50059 0.51023 0.51203 0.52126 0.52493 0.52739 0.54232 0.55256 0.57043 0.58835 0.61113 0.62568 0.63824 0.65770 0.67338 0.75940 0.87836 0.90453 0.91233 0.92988 0.94009 0.95154 0.95528 0.97087 0.97508 0.99173 0.99971 1.00871 1.02800 1.03984 1.05224 1.05704 1.07077 1.09122 1.10107 1.16834 1.17211 1.18199 1.19833 1.20288 1.23603 1.26105 1.26888 1.28862 1.29871 1.30742 1.34258 1.35315 1.36276 1.36717 1.37016 1.38521 1.39321 1.41099 1.42842 1.43105 1.43963 1.45183 1.46120 1.47227 1.48081 1.50001 1.54197 1.54908 1.59439 1.59782 1.60160 1.61891 1.63568 1.64790 1.67788 1.69506 1.75114 1.75655 1.79657 1.82840 1.85044 1.86754 1.93025 1.93825 1.96090 1.97437 1.99629 2.00690 2.01890 2.04151 2.04721 2.10712 2.13064 2.16084 2.17917 2.21691 2.24513 2.26523 2.29845 2.36236 2.37588 2.39745 2.45471 2.55631 2.56703 2.59367 2.60637 2.62400 2.65297 2.66892 2.69881 2.72889 2.77476 2.77885 2.79722 2.80043 3.09851 3.10288 3.11357 3.12423 3.13768 3.15061 3.17913 3.19334 3.21604 3.25089 3.25638 3.27861 3.28180 3.28417 3.31540 3.32310 3.46803 3.48573 3.50975 3.65269 3.65517 3.70332 3.76735 3.79195 3.79781 3.80818 3.81581 3.82106 3.82535 3.83205 3.84029 3.85537 3.86544 3.87553 3.88874 3.90514 3.91173 3.94098 3.96276 4.08253 4.20318 4.23036 4.35377 4.63119 4.65132 4.94308 4.95845 4.96022 5.01294 5.09310 5.10681 5.25371 5.33536 5.34776 5.36858 5.51761 5.57788 5.59617 5.60111 5.64879 5.67981 5.75073 5.76585 6.29462 6.32465 6.35533 6.41196 6.44023 6.50874 6.56382 6.59029 6.63238 14.53115 49.82443 49.83451 49.86541 49.87895 49.89088 49.93001 66.82318 66.83077 66.84267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.978891 -0.447425 -0.454542 -0.432345 -0.801487 0.383016 0.574532 0.330305 0.345228 0.342342 -0.599414 0.373051 -0.615331 0.557375 0.522241 0.516434 -0.646759 0.342107 -0.627392 0.328705 -0.641961 0.333106 0.339325 1.00000 -2.8175 3.3669 -2.2254 4.9221 22.0105 -42.3152 -60.1162 0.9207 -15.4418 -3.6312 48.8175 -15.5083 -33.3093 0.9207 -15.4418 -3.6312 -258.6506 34.4124 -14.8707 16.2378 -7.6734 -57.7369 22.1967 -6.2856 12.0641 -2.9252 -574.2079 -379.6581 -218.6890 130.2192 -183.8131 15.6513 -8.4147 -54.9332 0.8696 -410.4549 -391.3227 -135.7467 -73.2794 -29.4299 -17.1101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF83 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.017092 RMSD=9.324e-09 Dipole=-1.2587533,-0.0343345,1.4711894 Quadrupole=27.5399233,-8.3635875,-19.1763359,-21.1155189,3.7850928,-10.6333829 PG=C01 [X(B1F3H13O6)] 0 0.6924794063 0.2222090403 -0.5643349678 0 0.4124495605 -1.109715056 -0.9803092873 0 -0.2108216376 1.0884695629 -1.2590430047 0 0.4555937962 0.3119609191 0.8275895789 0 2.0650209884 0.6118053094 -0.8157286537 0 -1.8753872152 1.1099517108 -0.8572990381 0 3.0601886759 -0.228998571 -0.212543349 0 1.9311518259 -3.2837397289 1.0828155151 0 -4.2393816139 3.6227568271 -0.5272523979 0 -1.188431201 -0.3168009432 1.5299732487 0 3.7236812007 -0.937043966 0.2075460933 0 3.9856182885 -0.6417121255 1.0942144076 0 -2.7652712357 0.9686714481 -0.457045149 0 -3.161516179 1.880696877 -0.195424428 0 3.1698935181 -1.8040505921 0.2963439022 0 -2.5958427154 0.4115842398 0.3981330302 0 -3.7440402742 3.2312050471 0.2055620996 0 -4.386572663 3.1284164579 0.921460967 0 2.1859825857 -2.9579660453 0.209121279 0 1.3979973497 -2.5096933781 -0.1461445545 0 -2.1571313541 -0.3637252248 1.6140025753 0 -2.3803456507 -1.3013618673 1.5367403221 0 2.2561676281 0.7065192991 -1.7581102311 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6925,.2222,-.5643;.4124,-1.1097,-.9803;-.2108,1.0885,-1.259;.4556,.312,.8276;2.065,.6118,-.8157;-1.8754,1.11,-.8573;3.0602,-.229,-.2125;1.9312,-3.2837,1.0828;-4.2394,3.6228,-.5273;-1.1884,-.3168,1.53;3.7237,-.937,.2075;3.9856,-.6417,1.0942;-2.7653,.9687,-.457;-3.1615,1.8807,-.1954;3.1699,-1.8041,.2963;-2.5958,.4116,.3981;-3.744,3.2312,.2056;-4.3866,3.1284,.9215;2.186,-2.958,.2091;1.398,-2.5097,-.1461;-2.1571,-.3637,1.614;-2.3803,-1.3014,1.5367;2.2562,.7065,-1.7581; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 666.9482977357 23 23 23 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) -0.0207479225 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423191 0.000000 1.431426 2.301777 0.000000 1.414788 2.300331 2.324029 0.000000 1.448742 2.392010 2.367107 2.319624 0.000000 2.732737 3.190023 1.712495 2.984813 3.971989 0.000000 2.435856 2.894071 3.678368 2.856296 1.435668 5.154455 0.000000 4.066828 3.359959 5.402644 3.895058 4.335627 6.128483 3.504871 0.000000 5.990689 6.651397 4.815332 5.902522 6.992463 3.465774 8.259467 9.400399 0.000000 2.866092 3.081079 3.272479 1.895126 4.116987 2.864717 4.592912 4.328334 5.390788 0.000000 3.335844 3.522083 4.661963 3.553148 2.489413 6.055878 1.057367 3.079974 9.205546 5.124682 0.000000 3.787071 4.158150 5.112872 3.666286 2.984608 6.420912 1.653593 3.346830 9.405609 5.202523 0.970573 0.000000 3.539033 3.832937 2.680068 3.529239 4.856720 0.985929 5.952325 6.520012 3.036791 2.843784 6.795582 7.111558 0.000000 4.211883 4.725658 3.235044 4.073202 5.414015 1.638980 6.569682 7.364820 2.075253 3.420389 7.450369 7.688124 1.028225 0.000000 3.314223 3.116960 4.713294 3.482406 2.879897 5.939458 1.658852 2.083866 9.220949 4.767468 1.032602 1.628814 6.594070 7.342067 0.000000 3.431511 3.642016 2.982068 3.083119 4.820498 1.607135 5.724855 5.883697 3.724136 1.947412 6.464635 6.701462 1.034593 1.682435 6.177630 0.000000 5.415672 6.125870 4.384064 5.152265 6.453641 3.020141 7.644956 8.684577 0.967312 4.568758 8.552261 8.691192 2.552664 1.524466 8.553626 3.050525 0.000000 6.037417 6.679005 5.133505 5.602482 7.139623 3.680250 8.246966 9.003079 1.537793 4.740034 9.100212 9.183534 3.032061 2.074850 9.045451 3.295719 0.967432 0.000000 3.597541 2.824216 4.926847 3.750889 3.715941 5.846361 2.896429 0.966648 9.226780 4.484091 2.539418 3.063839 6.354304 7.223023 1.518950 5.852815 8.571524 8.986098 0.000000 2.852355 1.904488 4.095561 3.130178 3.261444 4.931797 2.822917 1.547173 8.338599 3.782560 2.829687 3.423978 5.434012 6.329859 1.957893 4.978038 7.715061 8.147964 0.973696 0.000000 3.634385 3.726889 3.761832 2.810930 4.968081 2.891096 5.529453 5.052000 4.981243 0.973469 6.073777 6.170967 2.536603 3.052908 5.673443 1.507286 4.174387 4.200604 5.250373 4.510237 0.000000 4.022193 3.764568 4.270191 3.338901 5.381041 3.435235 5.814583 4.767062 5.653585 1.545984 6.257686 6.415330 3.045718 3.706227 5.709329 2.068103 4.916895 4.901678 5.035699 4.309065 0.966932 0.000000 2.026025 2.702402 2.545779 3.175466 0.966225 4.247819 1.977478 4.909039 7.225760 4.870723 2.952745 3.597844 5.193875 5.759512 3.370258 5.317742 6.799452 7.561196 4.159733 3.698502 5.656304 6.031988 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5495,-.6537,.1828;.9907,.2309,1.2067;-.6484,-1.2851,.6468;.2625,.1115,-.9721;1.5444,-1.6467,-.1681;-2.1067,-.3959,.7711;2.8112,-1.1206,-.5919;3.3426,2.2955,-.016;-5.4232,-1.0991,.0513;-.8582,1.6323,-.8209;3.7297,-.6512,-.8243;3.783,-.5122,-1.7834;-2.8142,.2903,.7476;-3.6232,-.0826,.2341;3.6866,.2688,-.3573;-2.4099,1.0829,.2196;-4.8178,-.6295,-.5391;-5.3397,.0914,-.9184;3.4217,1.4878,.5092;2.525,1.2969,.8373;-1.6728,2.1149,-.595;-1.3905,2.862,-.0499;1.6868,-2.2927,.536; 1.5556856 0.4015564 0.3629533 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= 298 RedAO= T EigKep= 2.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017092029289 -784.017092029 1 7.814071584215e+02 -3.179796372969e+03 9.474328493518e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1356.500S Wed Jun 28 22:14:46 2023 -24.66026 -24.65555 -24.65238 -19.19637 -19.19320 -19.15668 -19.15250 -19.15192 -19.13978 -6.86906 -1.21101 -1.16992 -1.16426 -1.09767 -1.09621 -1.04366 -1.03882 -1.03774 -1.02538 -0.60137 -0.59597 -0.58937 -0.58288 -0.58095 -0.55975 -0.55541 -0.55303 -0.53660 -0.51263 -0.50833 -0.45676 -0.45004 -0.43364 -0.42990 -0.42580 -0.42227 -0.41524 -0.40332 -0.40044 -0.39794 -0.38255 -0.37641 -0.35759 -0.34953 -0.34861 -0.34094 -0.01013 0.01063 0.01879 0.03200 0.04553 0.06809 0.07902 0.10049 0.10908 0.11622 0.11825 0.12309 0.13627 0.13840 0.14353 0.14757 0.15259 0.16329 0.16961 0.17200 0.17540 0.17926 0.18357 0.18559 0.19586 0.20693 0.21345 0.21462 0.22276 0.22680 0.23766 0.24997 0.26004 0.26291 0.26832 0.27008 0.27227 0.27550 0.28396 0.28762 0.30020 0.30776 0.31784 0.32394 0.33432 0.34448 0.34591 0.37011 0.39026 0.40470 0.41046 0.43416 0.44718 0.46642 0.47985 0.48399 0.48871 0.49564 0.50059 0.51023 0.51203 0.52126 0.52493 0.52739 0.54232 0.55256 0.57043 0.58835 0.61113 0.62568 0.63824 0.65770 0.67338 0.75940 0.87836 0.90453 0.91233 0.92988 0.94009 0.95154 0.95528 0.97087 0.97508 0.99173 0.99971 1.00871 1.02800 1.03984 1.05224 1.05704 1.07077 1.09122 1.10107 1.16834 1.17211 1.18199 1.19833 1.20288 1.23603 1.26105 1.26888 1.28862 1.29871 1.30742 1.34258 1.35315 1.36276 1.36717 1.37016 1.38521 1.39321 1.41099 1.42842 1.43105 1.43963 1.45183 1.46120 1.47227 1.48081 1.50001 1.54197 1.54908 1.59439 1.59782 1.60160 1.61891 1.63568 1.64790 1.67788 1.69506 1.75114 1.75655 1.79657 1.82840 1.85044 1.86754 1.93025 1.93825 1.96090 1.97437 1.99629 2.00690 2.01890 2.04151 2.04721 2.10712 2.13064 2.16084 2.17917 2.21691 2.24513 2.26523 2.29845 2.36236 2.37588 2.39745 2.45471 2.55631 2.56703 2.59367 2.60637 2.62400 2.65297 2.66892 2.69881 2.72889 2.77476 2.77885 2.79722 2.80043 3.09851 3.10288 3.11357 3.12423 3.13768 3.15061 3.17913 3.19334 3.21604 3.25089 3.25638 3.27861 3.28180 3.28417 3.31540 3.32310 3.46803 3.48573 3.50975 3.65269 3.65517 3.70332 3.76735 3.79195 3.79781 3.80818 3.81581 3.82106 3.82535 3.83205 3.84029 3.85537 3.86544 3.87553 3.88874 3.90514 3.91173 3.94098 3.96276 4.08253 4.20318 4.23036 4.35377 4.63119 4.65132 4.94308 4.95845 4.96022 5.01294 5.09310 5.10681 5.25371 5.33536 5.34776 5.36858 5.51761 5.57788 5.59617 5.60111 5.64879 5.67981 5.75073 5.76585 6.29462 6.32465 6.35533 6.41196 6.44023 6.50874 6.56382 6.59029 6.63238 14.53115 49.82443 49.83451 49.86541 49.87895 49.89088 49.93001 66.82318 66.83077 66.84267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.978891 -0.447425 -0.454542 -0.432345 -0.801487 0.383016 0.574532 0.330305 0.345228 0.342342 -0.599414 0.373051 -0.615331 0.557375 0.522241 0.516434 -0.646759 0.342107 -0.627392 0.328705 -0.641961 0.333106 0.339325 1.00000 -2.8175 3.3669 -2.2254 4.9221 22.0105 -42.3152 -60.1162 0.9207 -15.4418 -3.6312 48.8175 -15.5083 -33.3093 0.9207 -15.4418 -3.6312 -258.6506 34.4124 -14.8707 16.2378 -7.6734 -57.7369 22.1967 -6.2856 12.0641 -2.9252 -574.2079 -379.6581 -218.6890 130.2192 -183.8131 15.6513 -8.4147 -54.9332 0.8696 -410.4549 -391.3227 -135.7467 -73.2794 -29.4299 -17.1101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF83 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.017092 RMSD=9.324e-09 Dipole=-1.2587533,-0.0343345,1.4711894 Quadrupole=27.5399233,-8.3635875,-19.1763359,-21.1155189,3.7850928,-10.6333829 PG=C01 [X(B1F3H13O6)] 0 0.6924794063 0.2222090403 -0.5643349678 0 0.4124495605 -1.109715056 -0.9803092873 0 -0.2108216376 1.0884695629 -1.2590430047 0 0.4555937962 0.3119609191 0.8275895789 0 2.0650209884 0.6118053094 -0.8157286537 0 -1.8753872152 1.1099517108 -0.8572990381 0 3.0601886759 -0.228998571 -0.212543349 0 1.9311518259 -3.2837397289 1.0828155151 0 -4.2393816139 3.6227568271 -0.5272523979 0 -1.188431201 -0.3168009432 1.5299732487 0 3.7236812007 -0.937043966 0.2075460933 0 3.9856182885 -0.6417121255 1.0942144076 0 -2.7652712357 0.9686714481 -0.457045149 0 -3.161516179 1.880696877 -0.195424428 0 3.1698935181 -1.8040505921 0.2963439022 0 -2.5958427154 0.4115842398 0.3981330302 0 -3.7440402742 3.2312050471 0.2055620996 0 -4.386572663 3.1284164579 0.921460967 0 2.1859825857 -2.9579660453 0.209121279 0 1.3979973497 -2.5096933781 -0.1461445545 0 -2.1571313541 -0.3637252248 1.6140025753 0 -2.3803456507 -1.3013618673 1.5367403221 0 2.2561676281 0.7065192991 -1.7581102311 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6925,.2222,-.5643;.4124,-1.1097,-.9803;-.2108,1.0885,-1.259;.4556,.312,.8276;2.065,.6118,-.8157;-1.8754,1.11,-.8573;3.0602,-.229,-.2125;1.9312,-3.2837,1.0828;-4.2394,3.6228,-.5273;-1.1884,-.3168,1.53;3.7237,-.937,.2075;3.9856,-.6417,1.0942;-2.7653,.9687,-.457;-3.1615,1.8807,-.1954;3.1699,-1.8041,.2963;-2.5958,.4116,.3981;-3.744,3.2312,.2056;-4.3866,3.1284,.9215;2.186,-2.958,.2091;1.398,-2.5097,-.1461;-2.1571,-.3637,1.614;-2.3803,-1.3014,1.5367;2.2562,.7065,-1.7581; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 666.9482977357 23 23 23 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) -0.0207479225 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423191 0.000000 1.431426 2.301777 0.000000 1.414788 2.300331 2.324029 0.000000 1.448742 2.392010 2.367107 2.319624 0.000000 2.732737 3.190023 1.712495 2.984813 3.971989 0.000000 2.435856 2.894071 3.678368 2.856296 1.435668 5.154455 0.000000 4.066828 3.359959 5.402644 3.895058 4.335627 6.128483 3.504871 0.000000 5.990689 6.651397 4.815332 5.902522 6.992463 3.465774 8.259467 9.400399 0.000000 2.866092 3.081079 3.272479 1.895126 4.116987 2.864717 4.592912 4.328334 5.390788 0.000000 3.335844 3.522083 4.661963 3.553148 2.489413 6.055878 1.057367 3.079974 9.205546 5.124682 0.000000 3.787071 4.158150 5.112872 3.666286 2.984608 6.420912 1.653593 3.346830 9.405609 5.202523 0.970573 0.000000 3.539033 3.832937 2.680068 3.529239 4.856720 0.985929 5.952325 6.520012 3.036791 2.843784 6.795582 7.111558 0.000000 4.211883 4.725658 3.235044 4.073202 5.414015 1.638980 6.569682 7.364820 2.075253 3.420389 7.450369 7.688124 1.028225 0.000000 3.314223 3.116960 4.713294 3.482406 2.879897 5.939458 1.658852 2.083866 9.220949 4.767468 1.032602 1.628814 6.594070 7.342067 0.000000 3.431511 3.642016 2.982068 3.083119 4.820498 1.607135 5.724855 5.883697 3.724136 1.947412 6.464635 6.701462 1.034593 1.682435 6.177630 0.000000 5.415672 6.125870 4.384064 5.152265 6.453641 3.020141 7.644956 8.684577 0.967312 4.568758 8.552261 8.691192 2.552664 1.524466 8.553626 3.050525 0.000000 6.037417 6.679005 5.133505 5.602482 7.139623 3.680250 8.246966 9.003079 1.537793 4.740034 9.100212 9.183534 3.032061 2.074850 9.045451 3.295719 0.967432 0.000000 3.597541 2.824216 4.926847 3.750889 3.715941 5.846361 2.896429 0.966648 9.226780 4.484091 2.539418 3.063839 6.354304 7.223023 1.518950 5.852815 8.571524 8.986098 0.000000 2.852355 1.904488 4.095561 3.130178 3.261444 4.931797 2.822917 1.547173 8.338599 3.782560 2.829687 3.423978 5.434012 6.329859 1.957893 4.978038 7.715061 8.147964 0.973696 0.000000 3.634385 3.726889 3.761832 2.810930 4.968081 2.891096 5.529453 5.052000 4.981243 0.973469 6.073777 6.170967 2.536603 3.052908 5.673443 1.507286 4.174387 4.200604 5.250373 4.510237 0.000000 4.022193 3.764568 4.270191 3.338901 5.381041 3.435235 5.814583 4.767062 5.653585 1.545984 6.257686 6.415330 3.045718 3.706227 5.709329 2.068103 4.916895 4.901678 5.035699 4.309065 0.966932 0.000000 2.026025 2.702402 2.545779 3.175466 0.966225 4.247819 1.977478 4.909039 7.225760 4.870723 2.952745 3.597844 5.193875 5.759512 3.370258 5.317742 6.799452 7.561196 4.159733 3.698502 5.656304 6.031988 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5495,-.6537,.1828;.9907,.2309,1.2067;-.6484,-1.2851,.6468;.2625,.1115,-.9721;1.5444,-1.6467,-.1681;-2.1067,-.3959,.7711;2.8112,-1.1206,-.5919;3.3426,2.2955,-.016;-5.4232,-1.0991,.0513;-.8582,1.6323,-.8209;3.7297,-.6512,-.8243;3.783,-.5122,-1.7834;-2.8142,.2903,.7476;-3.6232,-.0826,.2341;3.6866,.2688,-.3573;-2.4099,1.0829,.2196;-4.8178,-.6295,-.5391;-5.3397,.0914,-.9184;3.4217,1.4878,.5092;2.525,1.2969,.8373;-1.6728,2.1149,-.595;-1.3905,2.862,-.0499;1.6868,-2.2927,.536; 1.5556856 0.4015564 0.3629533 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= 507 RedAO= T EigKep= 5.53D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022002728218 -784.055589249485 -0.033586521267 -784.055738784232 -0.000149534747 -784.055889834256 -0.000151050024 -784.055897440868 -0.000007606612 -784.055898233590 -0.000000792722 -784.055898253881 -0.000000020291 -784.055898261598 -0.000000007718 -784.055898261662 -0.000000000064 -784.055898262 9 7.812944405110e+02 -3.180005931324e+03 9.477163193850e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT2215.700S Wed Jun 28 22:19:25 2023 -24.65847 -24.65355 -24.65037 -19.19578 -19.19260 -19.15637 -19.15217 -19.15158 -19.13805 -6.85891 -1.20726 -1.16696 -1.16125 -1.09649 -1.09508 -1.04257 -1.03753 -1.03651 -1.02280 -0.59930 -0.59443 -0.58777 -0.58073 -0.57976 -0.55801 -0.55424 -0.55158 -0.53382 -0.50969 -0.50534 -0.45587 -0.44945 -0.43289 -0.42880 -0.42522 -0.42215 -0.41469 -0.40319 -0.39982 -0.39714 -0.38176 -0.37534 -0.35786 -0.34965 -0.34876 -0.34038 -0.01095 0.01024 0.01805 0.03137 0.04404 0.06674 0.07605 0.09797 0.10550 0.11451 0.11474 0.11860 0.13332 0.13596 0.14172 0.14340 0.14970 0.16224 0.16676 0.17009 0.17267 0.17439 0.17883 0.18107 0.19351 0.19902 0.20899 0.21196 0.21762 0.21969 0.22612 0.24231 0.24961 0.25601 0.26108 0.26282 0.26600 0.26996 0.27704 0.27949 0.29287 0.29957 0.30244 0.31296 0.32077 0.33355 0.34161 0.36081 0.36518 0.38464 0.38920 0.39644 0.41107 0.41855 0.43360 0.45060 0.45981 0.46463 0.47678 0.48130 0.48780 0.49398 0.49895 0.50694 0.51508 0.51982 0.52875 0.53365 0.54956 0.56087 0.56239 0.57461 0.59048 0.59941 0.60632 0.61999 0.62522 0.64666 0.66300 0.67028 0.67727 0.68934 0.69546 0.70361 0.72648 0.74125 0.76778 0.76853 0.78738 0.80235 0.80457 0.81203 0.81812 0.83170 0.83869 0.85054 0.85654 0.85758 0.88112 0.89643 0.90466 0.91545 0.92040 0.94222 0.95297 0.95756 0.97807 0.98432 0.99436 0.99525 1.00557 1.01058 1.01521 1.02277 1.03021 1.04853 1.06240 1.07670 1.08762 1.09175 1.10408 1.12369 1.13297 1.14131 1.14706 1.15432 1.16359 1.17926 1.18565 1.18774 1.19243 1.20414 1.21830 1.22941 1.23416 1.25236 1.26352 1.27268 1.28137 1.28195 1.29753 1.31085 1.31832 1.32192 1.33109 1.35454 1.35862 1.36585 1.36967 1.37802 1.40953 1.41190 1.43399 1.43600 1.44981 1.45462 1.47773 1.48917 1.50187 1.50335 1.51652 1.51989 1.53039 1.54922 1.56569 1.57221 1.57952 1.60495 1.60805 1.63242 1.63747 1.65051 1.65700 1.66857 1.67230 1.67832 1.70130 1.72144 1.73307 1.73847 1.76452 1.78350 1.80845 1.83502 1.84096 1.87896 1.91062 1.92181 1.95045 1.97028 1.98513 2.01703 2.04145 2.07792 2.17876 2.20006 2.21470 2.22806 2.23856 2.26514 2.28676 2.34245 2.34443 2.43394 2.49619 2.54049 2.59310 2.65382 2.66501 2.68989 2.69699 2.73603 2.74151 2.75737 2.78530 2.78914 2.80723 2.81882 2.84240 2.89931 2.91523 2.93252 2.98104 3.00530 3.05612 3.10900 3.12556 3.13587 3.15362 3.17128 3.19887 3.20246 3.23687 3.25604 3.28170 3.29481 3.30850 3.32356 3.32800 3.34620 3.36438 3.38351 3.38380 3.40683 3.43242 3.43698 3.44860 3.46310 3.47221 3.49066 3.49603 3.52723 3.54289 3.56939 3.61988 3.65702 3.70262 3.71544 3.74499 3.83047 3.87482 3.88813 3.90444 3.95426 3.97685 4.00926 4.02315 4.02682 4.04949 4.06617 4.08511 4.12499 4.14904 4.15802 4.17381 4.21375 4.21717 4.29367 4.29606 4.30597 4.32821 4.36128 4.40855 4.53793 4.54351 4.58847 4.59801 4.63454 4.64839 4.65753 4.66738 4.69824 4.70920 4.72788 4.74009 4.74457 4.75852 4.77370 4.81373 4.82660 4.84788 4.85751 4.88471 4.90537 4.90948 4.92034 4.93281 4.95028 4.97385 4.99879 5.01633 5.02950 5.05028 5.07162 5.08175 5.09437 5.11933 5.12557 5.13850 5.14419 5.15190 5.16000 5.18002 5.19519 5.21726 5.22025 5.24143 5.27038 5.27575 5.28224 5.29386 5.31682 5.36435 5.38190 5.39360 5.40025 5.40668 5.41910 5.44189 5.44766 5.47996 5.49481 5.52057 5.57153 5.58035 5.58689 5.60338 5.60720 5.63545 5.64013 5.65929 5.68381 5.71616 5.72003 5.73598 5.74223 5.76098 5.77990 5.83737 5.89570 5.92782 5.94576 6.14608 6.43107 6.44764 6.46874 6.50969 6.55512 6.58088 6.64425 6.64969 6.65393 6.66009 6.67630 6.69577 6.70418 6.71038 6.73066 6.76420 6.78102 6.78749 6.81297 6.85765 6.87419 6.92543 6.93758 6.96718 6.97528 6.99245 6.99885 7.01031 7.03286 7.06563 7.07846 7.09659 7.13370 7.16146 7.21440 7.32088 7.35589 7.37356 7.43987 7.46700 7.66549 8.04618 8.06288 14.35457 14.36298 14.37341 14.37805 14.38243 14.38832 14.38968 14.39571 14.40216 14.40984 14.41656 14.41965 14.43777 14.44702 14.46515 14.47220 14.47670 14.52872 14.64217 14.66064 14.66302 14.67321 14.81337 14.82404 14.90748 14.92540 14.96649 15.04262 15.04630 15.04853 16.02402 19.33899 19.34346 19.34767 19.36193 19.39511 19.39863 19.41251 19.41577 19.46244 19.52043 19.53952 19.55665 19.57095 19.62023 19.64041 49.93664 49.96016 49.98758 50.02638 50.03029 50.15976 66.97298 67.05604 67.06307 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.329036 -0.483209 -0.501422 -0.476969 -1.075452 0.428419 0.723247 0.294826 0.314066 0.392591 -0.688042 0.306872 -0.780834 0.664611 0.635865 0.655179 -0.637039 0.311296 -0.688352 0.381333 -0.712904 0.299230 0.307650 1.00000 -2.7452 3.2580 -2.2127 4.8007 22.7103 -42.0390 -59.5295 0.7901 -14.9370 -3.5238 48.9963 -15.7529 -33.2434 0.7901 -14.9370 -3.5238 -249.2442 33.7752 -14.6275 15.4198 -7.5108 -56.8874 21.5345 -6.1010 11.6978 -2.4345 -572.9775 -379.5653 -217.2642 129.0759 -177.0707 14.3262 -8.8367 -54.0936 0.9699 -405.5997 -387.3049 -134.8975 -70.7448 -28.0246 -17.2332 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF83water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0558983 RMSD=7.354e-09 Dipole=-1.2177676,-0.0191427,1.4436104 Quadrupole=27.5152912,-8.2722711,-19.2430201,-21.2395863,3.5324826,-10.3213552 PG=C01 [X(B1F3H13O6)] 0 0.6924794063 0.2222090403 -0.5643349678 0 0.4124495605 -1.109715056 -0.9803092873 0 -0.2108216376 1.0884695629 -1.2590430047 0 0.4555937962 0.3119609191 0.8275895789 0 2.0650209884 0.6118053094 -0.8157286537 0 -1.8753872152 1.1099517108 -0.8572990381 0 3.0601886759 -0.228998571 -0.212543349 0 1.9311518259 -3.2837397289 1.0828155151 0 -4.2393816139 3.6227568271 -0.5272523979 0 -1.188431201 -0.3168009432 1.5299732487 0 3.7236812007 -0.937043966 0.2075460933 0 3.9856182885 -0.6417121255 1.0942144076 0 -2.7652712357 0.9686714481 -0.457045149 0 -3.161516179 1.880696877 -0.195424428 0 3.1698935181 -1.8040505921 0.2963439022 0 -2.5958427154 0.4115842398 0.3981330302 0 -3.7440402742 3.2312050471 0.2055620996 0 -4.386572663 3.1284164579 0.921460967 0 2.1859825857 -2.9579660453 0.209121279 0 1.3979973497 -2.5096933781 -0.1461445545 0 -2.1571313541 -0.3637252248 1.6140025753 0 -2.3803456507 -1.3013618673 1.5367403221 0 2.2561676281 0.7065192991 -1.7581102311