Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF47 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:.0969,-1.3762,.2916;-1.139,-1.9917,.4921;.3977,-.5396,1.3619;1.0808,-2.3556,.1484;.0493,-.5105,-.9247;-1.09,.6217,-.8701;1.2891,.2907,-1.1462;4.5017,-.7182,-.3622;-.4281,2.3328,1.6211;-3.4098,-.7618,.4991;2.1699,.8212,-1.2559;2.0135,1.7175,-.9189;-1.809,1.3208,-.7658;-1.4845,1.9684,-.0315;2.8982,.3617,-.64;-2.642,.8256,-.4174;-.9549,2.8842,1.0299;-1.6939,3.1851,1.5725;3.8383,-.2926,.1955;3.3747,-1.0211,.6284;-3.8043,.0341,.1216;-4.3261,-.285,-.6245;-.1175,-1.0174,-1.7313; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141316/Gau-38456.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141316/" 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/ CONF47 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 5 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 1.3913 1.3957 1.4936 1.6072 1.4926 0.9672 1.0082 1.0341 0.9656 0.965 0.9651 0.9702 1.0588 1.0315 1.0297 1.4986 1.4177 1.506 0.9649 0.9659 0.9648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 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 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.2582 109.2459 110.1563 110.3901 106.5472 110.2182 113.7809 113.9254 112.3875 102.4527 105.9752 107.5076 107.4474 107.5482 108.0414 106.5351 106.1737 108.3953 106.1193 104.5783 108.5564 108.5801 104.8435 107.0906 104.9516 104.5235 108.3285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 9 1 1 1 9 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.0704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5114 178.0878 177.8939 176.4825 182.9156 176.9497 178.4034 179.5011 179.8524 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 57.5491 174.5045 -62.9007 -62.0438 54.9116 177.5064 178.1709 -64.8736 57.7211 -99.1411 16.2733 24.0085 139.4229 135.9952 -108.5904 68.7281 -45.494 -54.199 -168.4212 -167.3939 78.384 111.2823 -1.0933 -133.3229 114.3014 -31.7076 -143.7053 81.8941 -30.1037 20.9546 -89.8135 -92.2706 156.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 678.5643821840 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= 1.93D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 51 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00262 0.00496 0.00727 0.00835 0.01294 0.01395 0.02170 0.02816 0.03004 0.03399 0.03704 0.03903 0.04105 0.04258 0.04729 0.05115 0.05659 0.05694 0.06293 0.06516 0.07074 0.07469 0.07717 0.08778 0.08818 0.09231 0.09477 0.09670 0.10351 0.10866 0.11968 0.12657 0.13601 0.13901 0.15691 0.15971 0.16805 0.18059 0.23966 0.26497 0.27949 0.35154 0.36953 0.38165 0.39613 0.42313 0.43417 0.43739 0.45597 0.46933 0.48063 0.52677 0.53406 0.53947 0.54318 0.54547 0.54618 0.54761 0.56205 0.77417 1.08950 1.60282 -3.35227060e-07 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 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.68229 2.66227 2.68254 2.78136 3.05060 3.04460 1.82619 1.91231 1.91330 1.82693 1.83278 1.83931 1.89195 1.95000 1.89278 1.95067 3.17654 2.88574 2.88324 1.82750 1.83922 1.82695 1.90433 1.90090 1.93432 1.90408 1.88538 1.93439 1.94517 1.94659 1.96961 1.59503 1.98961 1.98764 1.80564 1.80299 1.89157 1.80513 1.80309 1.89280 1.79008 1.86175 2.12597 1.95211 1.84276 1.78897 1.78751 1.84279 1.95124 2.87093 2.87278 2.82589 2.95108 2.95162 3.26471 3.01936 3.01398 3.08809 3.19530 1.20652 2.96135 -1.05840 -0.87882 0.87601 3.13944 -2.96390 -1.20906 1.05437 -1.31808 0.59791 0.64497 2.56095 2.70891 -1.65828 1.31780 -0.59909 -0.64648 -2.56336 -2.70884 1.65747 1.78437 -0.15075 -2.63411 1.71395 -1.32224 2.85043 0.50524 -1.60528 0.15487 -1.77919 -1.70970 2.63942 0.00008 -0.00001 0.00001 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00005 -0.00002 0.00004 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00009 0.00002 -0.00005 0.00005 -0.00000 -0.00003 -0.00000 0.00003 -0.00001 0.00001 0.00001 0.00006 -0.00002 -0.00001 -0.00006 0.00001 -0.00006 -0.00007 0.00005 -0.00007 -0.00010 -0.00004 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00006 -0.00006 -0.00009 -0.00091 0.00105 0.00001 0.00017 -0.00008 0.00001 0.00000 -0.00003 -0.00009 -0.00017 -0.00010 -0.00001 0.00098 0.00054 0.00002 0.00001 -0.00005 -0.00002 0.00005 -0.00009 -0.00009 -0.00006 -0.00009 0.00027 0.00029 -0.00013 -0.00001 0.00017 -0.00050 0.00022 0.00015 0.00009 -0.00018 -0.00006 -0.00013 -0.00033 -0.00055 -0.00009 -0.00053 -0.00070 -0.00017 0.00025 0.00049 0.00005 0.00033 0.00036 -0.00054 -0.00036 -0.00020 -0.00023 -0.00029 0.00014 -0.00004 -0.00002 -0.00003 0.00002 0.00029 0.00047 0.00006 0.00034 0.00052 0.00003 0.00030 0.00048 -0.00005 -0.00025 0.00024 0.00004 -0.00022 -0.00042 -0.00020 0.00011 -0.00018 0.00014 -0.00035 -0.00004 -0.00057 -0.00026 -0.00047 -0.00015 0.00003 0.00106 -0.00027 0.00076 -0.00064 -0.00104 -0.00039 -0.00080 0.00015 -0.00009 0.00002 0.00011 0.00016 0.00013 -0.00002 -0.00002 -0.00000 0.00001 0.00005 0.00003 0.00008 0.00010 0.00000 -0.00002 0.00069 -0.00020 0.00020 0.00003 0.00004 0.00002 -0.00005 0.00003 0.00000 0.00010 0.00000 -0.00008 0.00015 -0.00025 0.00011 -0.00001 -0.00010 0.00007 -0.00023 0.00001 0.00021 0.00009 -0.00002 -0.00013 0.00011 0.00000 0.00048 0.00004 0.00006 -0.00003 0.00038 -0.00001 -0.00015 0.00000 0.00022 -0.00020 -0.00013 -0.00001 0.00008 0.00002 -0.00031 -0.00015 0.00005 0.00022 0.00016 0.00013 0.00028 0.00022 0.00019 0.00021 0.00015 0.00011 0.00001 0.00021 0.00016 0.00036 0.00006 0.00025 -0.00025 -0.00013 -0.00000 0.00012 -0.00006 0.00007 -0.00025 -0.00026 -0.00048 -0.00049 -0.00021 -0.00078 -0.00028 -0.00085 0.00018 0.00004 0.00011 -0.00002 0.00018 -0.00004 -0.00004 0.00002 -0.00075 0.00118 -0.00001 0.00015 -0.00009 0.00003 0.00005 0.00000 -0.00002 -0.00008 -0.00010 -0.00003 0.00167 0.00033 0.00023 0.00003 -0.00002 0.00000 0.00000 -0.00006 -0.00008 0.00004 -0.00009 0.00019 0.00044 -0.00038 0.00010 0.00016 -0.00060 0.00029 -0.00008 0.00010 0.00003 0.00003 -0.00015 -0.00045 -0.00044 -0.00009 -0.00005 -0.00066 -0.00011 0.00022 0.00087 0.00004 0.00018 0.00036 -0.00033 -0.00056 -0.00034 -0.00024 -0.00021 0.00016 -0.00035 -0.00017 0.00002 0.00024 0.00045 0.00060 0.00034 0.00056 0.00071 0.00023 0.00045 0.00060 -0.00003 -0.00004 0.00040 0.00039 -0.00016 -0.00017 -0.00046 -0.00002 -0.00018 0.00025 -0.00041 0.00003 -0.00082 -0.00052 -0.00094 -0.00064 -0.00018 0.00028 -0.00055 -0.00009 -0.00046 -0.00100 -0.00028 -0.00081 2.68247 2.66223 2.68250 2.78137 3.04985 3.04578 1.82619 1.91246 1.91322 1.82696 1.83282 1.83931 1.89193 1.94992 1.89269 1.95064 3.17821 2.88607 2.88347 1.82753 1.83921 1.82695 1.90433 1.90084 1.93424 1.90412 1.88529 1.93458 1.94561 1.94620 1.96971 1.59519 1.98900 1.98792 1.80556 1.80308 1.89160 1.80516 1.80294 1.89235 1.78964 1.86166 2.12591 1.95146 1.84265 1.78919 1.78837 1.84283 1.95143 2.87129 2.87246 2.82533 2.95075 2.95138 3.26451 3.01953 3.01363 3.08792 3.19532 1.20676 2.96180 -1.05780 -0.87848 0.87657 3.14015 -2.96366 -1.20862 1.05497 -1.31812 0.59787 0.64537 2.56135 2.70875 -1.65845 1.31734 -0.59911 -0.64666 -2.56311 -2.70924 1.65749 1.78356 -0.15127 -2.63505 1.71331 -1.32242 2.85071 0.50469 -1.60536 0.15441 -1.78019 -1.70998 2.63861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000030 0.001772 0.000506 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.666045e-07 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 5 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 1.4194 1.4088 1.4195 1.4718 1.6143 1.6111 0.9664 1.012 1.0125 0.9668 0.9699 0.9733 1.0012 1.0319 1.0016 1.0322 1.681 1.5271 1.5257 0.9671 0.9733 0.9668 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 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 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.1101 108.9138 110.8284 109.0955 108.0242 110.8326 111.45 111.5312 112.8501 91.3883 113.9961 113.8833 103.4557 103.3035 108.379 103.4261 103.3096 108.4497 102.5639 106.6705 121.8089 111.8478 105.5825 102.5005 102.4165 105.5841 111.7981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 11 13 5 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 9 1 1 1 9 9 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.4921 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 164.5984 161.9117 169.0846 169.1151 187.0543 172.9968 172.6884 176.9344 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 69.1284 169.6729 -60.642 -50.3528 50.1916 179.8767 -169.8187 -69.2743 60.4108 -75.5205 34.2575 36.9539 146.7319 155.2094 -95.0126 75.5041 -34.3252 -37.0405 -146.8698 -155.2049 94.9658 102.2371 -8.6373 -150.9235 98.2021 -75.7588 163.3177 28.9479 -91.9756 8.8735 -101.9401 -97.9587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0215675863 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:.0969,-1.3762,.2916;-1.139,-1.9917,.4921;.3977,-.5396,1.3619;1.0808,-2.3556,.1484;.0493,-.5105,-.9247;-1.09,.6217,-.8701;1.2891,.2907,-1.1462;4.5017,-.7182,-.3622;-.4281,2.3328,1.6211;-3.4098,-.7618,.4991;2.1699,.8212,-1.2559;2.0135,1.7175,-.9189;-1.809,1.3208,-.7658;-1.4845,1.9684,-.0315;2.8982,.3617,-.64;-2.642,.8257,-.4174;-.9549,2.8842,1.0299;-1.6939,3.1851,1.5725;3.8383,-.2926,.1955;3.3747,-1.0211,.6284;-3.8043,.0341,.1216;-4.3261,-.285,-.6245;-.1175,-1.0175,-1.7313; 0.000000 1.395156 0.000000 1.391349 2.286167 0.000000 1.395721 2.275569 2.288465 0.000000 1.493598 2.369257 2.313094 2.370604 0.000000 2.598061 2.947615 2.923005 3.822910 1.607208 0.000000 2.503400 3.713356 2.788235 2.953366 1.492627 2.417777 0.000000 4.501470 5.845469 4.455002 3.826802 4.492581 5.772426 3.457442 0.000000 3.974910 4.525654 3.000026 5.140768 3.846247 3.093900 3.844090 6.127470 0.000000 3.566169 2.582562 3.910405 4.778035 3.749170 3.028318 5.088654 7.958442 4.441367 0.000000 3.394234 4.681574 3.441689 3.640144 2.525875 3.288674 1.034105 2.933640 4.160754 6.059653 0.000000 3.835325 5.068312 3.592659 4.312705 2.970228 3.291652 1.616268 3.526147 3.576588 6.129482 0.970212 0.000000 3.467546 3.606094 3.585761 4.764743 2.613876 1.008213 3.286895 6.644225 2.937420 2.915417 4.039953 3.846122 0.000000 3.713628 4.009484 3.431356 5.030923 3.048822 1.634734 3.427763 6.569757 1.994945 3.382643 4.021111 3.617515 1.031467 0.000000 3.425705 4.808237 3.327458 3.362757 2.992968 4.003296 1.688406 1.953102 4.479108 6.507776 1.058813 1.642771 4.805573 4.707392 0.000000 3.584994 3.320245 3.777559 4.929530 3.047297 1.629494 4.033665 7.308869 3.365785 1.987356 4.884389 4.766645 1.029745 1.671726 5.564059 0.000000 4.449987 4.908971 3.696310 5.690122 4.043893 2.957540 4.061646 6.685088 0.964979 4.427361 4.386906 3.737712 2.529470 1.498551 4.898783 3.029629 0.000000 5.064876 5.317413 4.277036 6.358235 4.788774 3.591923 4.966556 7.573940 1.526741 4.435591 5.340059 4.701658 2.992746 2.024104 5.826998 3.228897 0.964898 0.000000 3.896365 5.267672 3.641249 3.444128 3.957073 5.124408 2.939228 0.965611 5.208380 7.269636 2.476067 2.934622 5.951375 5.787493 1.417686 6.604567 5.810584 6.677957 0.000000 3.314153 4.618871 3.103524 2.696904 3.705461 4.987748 3.036398 1.530770 5.166734 6.790696 2.897627 3.427300 5.856479 5.743110 1.935890 6.380007 5.844455 6.653822 0.965907 0.000000 4.151719 3.368247 4.418637 5.438381 4.030117 2.948954 5.255030 8.354045 4.350966 0.965145 6.181253 6.145208 2.534597 3.024304 6.753576 1.506006 4.131219 4.060501 7.649907 7.273764 0.000000 4.646801 3.783860 5.130836 5.841239 4.391560 3.369752 5.668687 8.842387 5.204842 1.526254 6.619727 6.654948 2.989068 3.674863 7.253255 2.028007 4.913883 4.878264 8.205506 7.836709 0.964831 0.000000 2.065620 2.633703 3.172004 2.600007 0.967221 2.091485 2.008003 4.827170 4.749701 3.984940 2.973048 3.561104 3.043127 3.697721 3.491091 3.390626 4.852673 5.573292 4.459444 4.214706 4.258110 4.412934 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:.3946,-1.2269,.2029;-.6736,-2.1188,.3028;.4382,-.4003,1.3212;1.5847,-1.946,.083;.2101,-.3333,-.9796;-1.1619,.5034,-.9519;1.24,.7411,-1.0931;4.5546,.4559,-.1517;-1.043,2.1891,1.6397;-3.1649,-1.4439,.217;1.9784,1.4643,-1.1276;1.6015,2.2822,-.7665;-2.0277,1.0127,-.8652;-1.9001,1.6785,-.0878;2.7608,1.1526,-.486;-2.74,.3225,-.5884;-1.6522,2.635,1.0388;-2.4676,2.7301,1.5459;3.7829,.6887,.3801;3.4792,-.148,.755;-3.7132,-.7412,-.1531;-4.108,-1.1323,-.9418;.2067,-.8224,-1.814; 1.0133032 0.5666975 0.4362627 -24.64241 -24.64131 -24.64107 -19.19438 -19.17892 -19.16502 -19.15769 -19.15655 -19.14391 -6.85459 -1.20284 -1.15755 -1.15537 -1.09809 -1.08666 -1.05264 -1.04794 -1.04141 -1.02312 -0.59117 -0.58861 -0.58126 -0.57949 -0.57683 -0.56351 -0.55674 -0.55644 -0.53270 -0.50560 -0.50130 -0.45969 -0.44705 -0.43225 -0.42472 -0.41809 -0.41567 -0.41402 -0.40869 -0.39058 -0.38743 -0.37043 -0.36883 -0.36075 -0.35380 -0.35081 -0.34201 -0.01256 0.00955 0.01876 0.02793 0.05067 0.06338 0.07640 0.08719 0.10096 0.11142 0.12411 0.12513 0.12788 0.13986 0.14188 0.14767 0.15360 0.15827 0.16502 0.16806 0.17334 0.18404 0.19208 0.19723 0.20627 0.21229 0.21744 0.23149 0.24240 0.24434 0.24834 0.25340 0.26445 0.26980 0.27754 0.28070 0.28436 0.28767 0.29420 0.29901 0.30276 0.32164 0.33128 0.33233 0.33643 0.34726 0.34860 0.36595 0.37501 0.37822 0.38828 0.41073 0.45000 0.45363 0.46576 0.48802 0.49488 0.49744 0.50016 0.51002 0.51511 0.52379 0.53680 0.54791 0.55065 0.56250 0.57341 0.60329 0.62081 0.63195 0.64938 0.66924 0.67875 0.74861 0.89417 0.89857 0.92042 0.94113 0.94919 0.95583 0.96122 0.97837 0.98508 0.99675 1.00795 1.01306 1.01976 1.03041 1.04326 1.06173 1.07798 1.09469 1.14993 1.16546 1.16833 1.19845 1.21196 1.23885 1.24536 1.27550 1.27776 1.29471 1.31010 1.33844 1.34270 1.35441 1.36622 1.37712 1.38212 1.39543 1.40769 1.41958 1.44163 1.44903 1.45862 1.47141 1.48526 1.48901 1.51208 1.53016 1.55198 1.56938 1.58576 1.61105 1.61507 1.62068 1.63752 1.64536 1.66779 1.68417 1.71772 1.76769 1.79466 1.81361 1.86085 1.90057 1.92989 1.94884 1.96584 1.97849 1.98869 1.99730 2.00883 2.01662 2.03633 2.08360 2.10066 2.12648 2.19455 2.25028 2.26873 2.30960 2.32655 2.35625 2.36688 2.41946 2.54495 2.55836 2.58307 2.59315 2.59638 2.60629 2.64509 2.66714 2.75251 2.77538 2.80688 2.83073 2.84942 2.85781 3.08688 3.11214 3.11876 3.13468 3.14249 3.17115 3.18324 3.19219 3.20046 3.26118 3.27186 3.27741 3.28929 3.29429 3.29966 3.30106 3.45128 3.47785 3.49929 3.64060 3.66927 3.68207 3.77839 3.79747 3.80373 3.80548 3.83349 3.83523 3.83803 3.85789 3.86449 3.86924 3.88066 3.88888 3.90464 3.91384 3.93339 3.97674 3.97995 4.10936 4.25752 4.27631 4.39246 4.65179 4.65959 4.93722 4.95130 4.96052 5.04827 5.13069 5.16673 5.28841 5.33606 5.34826 5.39567 5.53011 5.58024 5.58453 5.58746 5.66677 5.72764 5.77521 5.81328 6.31182 6.31882 6.34244 6.40214 6.40879 6.44541 6.45224 6.59320 6.60038 14.57250 49.83939 49.84363 49.87201 49.88182 49.90746 49.97674 66.82743 66.83917 66.84834 1-A. -0.8167 6.8286 -3.7452 7.8309 -9.8647 -55.8185 -51.4726 6.2768 -3.7765 10.0508 29.1872 -16.7666 -12.4207 6.2768 -3.7765 10.0508 54.1910 36.0494 0.8923 -23.7431 -3.3536 -25.4446 -19.2350 3.5953 5.1805 -30.9767 -907.2121 -846.9587 -254.8015 46.7903 20.2154 36.4125 26.0802 -14.9320 52.1083 -326.7581 -288.6828 -147.9736 50.7639 -40.5937 -25.6437 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:-.0647,-1.311,.0786;-1.2274,-2.1218,.1507;-.0735,-.3957,1.1496;1.0822,-2.1405,.1861;-.0393,-.5429,-1.1767;-1.1868,.5924,-1.1974;1.1211,.5747,-1.1627;4.0599,-.5155,.1202;-.0624,1.8051,1.4031;-2.8025,-1.0079,.4366;1.7823,1.2811,-.8646;1.2381,1.8724,-.2674;-1.8462,1.3071,-.9174;-1.3111,1.8892,-.3025;2.4477,.7519,-.2797;-2.537,.7857,-.3547;-.049,2.434,.6649;-.0509,3.3191,1.0545;3.235,-.2572,.5532;2.6655,-1.0458,.5224;-3.3637,-.2128,.4499;-4.1762,-.4607,-.0117;-.03,-1.1067,-1.9615; 0.000000 1.419409 0.000000 1.408811 2.304084 0.000000 1.419539 2.309990 2.303980 0.000000 1.471831 2.380476 2.331139 2.380643 0.000000 2.551476 3.030838 2.779205 3.811996 1.614310 0.000000 2.550020 3.809453 2.777623 3.032070 1.611131 2.308195 0.000000 4.200779 5.526046 4.261318 3.392917 4.299505 5.521838 3.386831 0.000000 3.385829 4.283231 2.215327 4.284724 3.488358 3.081795 3.081826 4.901429 0.000000 2.777683 1.950166 2.886252 4.054154 3.233295 2.800295 4.522941 6.887280 4.044130 0.000000 3.319626 4.655056 3.211309 3.647199 2.596679 3.066044 1.012477 3.063459 2.969820 5.287087 0.000000 3.456981 4.712486 2.978637 4.041491 2.879617 2.895425 1.580888 3.716765 2.118126 5.011826 1.001175 0.000000 3.319610 3.644286 3.211548 4.656093 2.598944 1.011950 3.066167 6.267368 2.968924 2.847279 3.628995 3.202367 0.000000 3.455397 4.037398 2.976729 4.712258 2.880387 1.580497 2.895379 5.899862 2.115538 3.341255 3.202305 2.549513 1.001617 0.000000 3.270415 4.685073 3.117063 3.232298 2.943787 3.751885 1.603353 2.089348 3.200242 5.583379 1.031895 1.648829 4.376304 3.927106 0.000000 3.270465 3.228608 3.118849 4.685480 2.946039 1.603289 3.752163 6.740692 3.201947 1.978352 4.377394 3.929355 1.032250 1.650209 4.985303 0.000000 3.790601 4.733752 2.870983 4.736589 3.500492 2.855573 2.857668 5.087162 0.969864 4.413668 2.649958 1.685641 2.646406 1.680951 3.155205 3.153786 0.000000 4.731820 5.639576 3.716077 5.643199 4.460210 3.714376 3.717689 5.698698 1.553698 5.164933 3.346165 2.345623 3.340657 2.339762 3.822756 3.819014 0.967070 0.000000 3.496228 4.853078 3.364675 2.883817 3.714175 4.830995 2.846908 0.966769 3.980969 6.085098 2.546919 3.032485 5.516168 5.099627 1.527066 5.935282 4.247329 4.882427 0.000000 2.778662 4.055953 2.884092 1.954038 3.233485 4.525610 2.801894 1.545129 4.042831 5.468751 2.849260 3.343197 5.288110 5.010769 1.980553 5.584720 4.415643 5.168578 0.973274 0.000000 3.496745 2.880495 3.368736 4.852993 3.715678 2.846214 4.830515 7.437052 3.984839 0.973321 5.517343 5.102872 2.546012 3.032784 5.935893 1.525747 4.247216 4.880060 6.599657 6.086868 0.000000 4.199473 3.388330 4.264373 5.523729 4.298559 3.383970 5.518852 8.237297 4.904939 1.545192 6.266161 5.901115 3.061659 3.716869 6.739237 2.087598 5.086283 5.695779 7.435471 6.887370 0.966782 0.000000 2.050569 2.631649 3.191550 2.630229 0.966380 2.192885 2.188694 4.627119 4.449698 3.667023 3.192122 3.654207 3.196079 3.656310 3.524433 3.528110 4.408508 5.355802 4.207823 3.665921 4.210333 4.627010 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:.0003,-1.2163,-.014;-1.1555,-2.0393,.0239;.0016,-.3708,1.1129;1.1545,-2.0419,.0236;.001,-.3702,-1.2182;-1.1546,.755,-1.1498;1.1536,.7535,-1.1507;4.1194,-.3922,.0163;.0012,1.8095,1.5053;-2.7337,-.9584,.4034;1.8144,1.4449,-.8184;1.2753,1.9928,-.1768;-1.8146,1.4452,-.8152;-1.2742,1.9915,-.1727;2.4923,.885,-.2783;-2.493,.8838,-.2764;-.0012,2.484,.8084;-.0032,3.3426,1.2533;3.2995,-.1685,.4771;2.7351,-.9581,.4049;-3.3002,-.1702,.4755;-4.1179,-.3948,.0112;.0021,-.8831,-2.0373; 1.0744967 0.7548006 0.5348098 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= 308 307 308 308 308 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= 1.34D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -3.21310281e-01 2.68656304e+00 -1.47348792e+00 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 -0.000608450 0.004815449 -0.007916794 -0.010662922 -0.003552287 0.001212429 0.002382846 0.006719114 0.007599123 0.008282051 -0.006316190 -0.001177073 -0.000389117 -0.000181640 -0.001878773 0.000915951 -0.000259036 0.000010041 -0.000862285 -0.000975216 0.000756041 0.002894893 -0.000756195 -0.001218537 0.002521625 -0.001389672 0.001853564 0.001826291 -0.003082907 0.002024569 0.000831968 0.002067194 0.000698835 0.000191791 0.000859865 -0.000725698 -0.000195834 0.000192322 0.000436630 -0.001117047 -0.001189159 -0.002487118 -0.001979601 0.000750584 -0.001660043 0.001903329 0.001347242 -0.000761344 0.000879213 0.001195653 -0.000197699 -0.002231774 0.001750175 0.001158443 0.001240098 0.000407175 0.000686569 -0.002308053 -0.001951124 0.002304461 -0.001063782 0.000819277 0.000668771 -0.002348034 -0.000190966 -0.001898374 -0.000103157 -0.001079656 0.000511978 0.010662922 0.002819874 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.024902549635 -784.024904419554 -0.000001869919 -784.024904392575 0.000000026980 -784.024904462468 -0.000000069893 -784.024904462787 -0.000000000319 -784.024904462846 -0.000000000059 -784.024904463 6 7.814056349646e+02 -3.282021240262e+03 9.973762935520e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT18613.400S Wed Jun 28 12:08:36 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 0.974622 -0.457841 -0.446355 -0.419301 -0.868493 0.530857 0.548641 0.345208 0.331509 0.337829 -0.618488 0.364460 -0.770552 0.550662 0.566369 0.531861 -0.612177 0.335811 -0.620471 0.348538 -0.618528 0.335665 0.330172 1.00000 -24.65156 -24.65145 -24.64826 -19.19593 -19.19576 -19.16474 -19.15214 -19.15212 -19.14533 -6.86629 -1.20600 -1.16255 -1.16134 -1.10379 -1.09861 -1.04916 -1.03871 -1.03826 -1.02565 -0.59605 -0.58897 -0.58682 -0.58528 -0.57587 -0.56639 -0.55861 -0.55502 -0.53265 -0.51105 -0.50365 -0.46790 -0.44687 -0.43947 -0.42525 -0.42369 -0.42049 -0.41941 -0.40931 -0.39505 -0.39222 -0.37790 -0.37610 -0.36228 -0.35043 -0.34997 -0.34400 -0.00991 0.01610 0.02012 0.02965 0.05651 0.07813 0.08358 0.09263 0.10592 0.11549 0.12160 0.13020 0.14061 0.14572 0.15144 0.15996 0.16280 0.16813 0.17275 0.17896 0.18552 0.19389 0.20420 0.20963 0.21072 0.21839 0.23471 0.23597 0.24024 0.24374 0.25102 0.25134 0.25906 0.26283 0.26856 0.27816 0.28021 0.28075 0.29496 0.31402 0.32199 0.32401 0.34000 0.34812 0.34846 0.35654 0.36372 0.37949 0.39156 0.41035 0.41393 0.45656 0.45884 0.46365 0.48054 0.49400 0.49487 0.50437 0.51750 0.52233 0.52675 0.53114 0.53718 0.54685 0.55872 0.57686 0.58209 0.61402 0.61517 0.63326 0.63432 0.67795 0.72373 0.76122 0.90954 0.91627 0.92897 0.93317 0.93834 0.95370 0.97063 0.97685 0.98889 1.01572 1.01660 1.03231 1.04769 1.06749 1.06901 1.07296 1.08525 1.10906 1.15388 1.17876 1.20403 1.21765 1.22227 1.25085 1.26264 1.26989 1.27967 1.29544 1.30464 1.34381 1.35049 1.35643 1.36529 1.36904 1.38948 1.39136 1.40678 1.42270 1.42531 1.43622 1.45633 1.48134 1.48907 1.49503 1.50993 1.54733 1.56816 1.57117 1.59378 1.59402 1.63078 1.65520 1.66975 1.67988 1.71911 1.73103 1.74246 1.77795 1.78664 1.79935 1.89287 1.89644 1.91951 1.98282 2.00004 2.00435 2.00489 2.07676 2.08475 2.09734 2.12481 2.15902 2.17084 2.19890 2.25646 2.26630 2.29441 2.30823 2.34634 2.38576 2.40333 2.40579 2.52987 2.56661 2.59047 2.60995 2.65408 2.66649 2.71072 2.73199 2.76223 2.76356 2.80205 2.83789 2.88239 2.94285 3.07092 3.07787 3.11318 3.12024 3.12337 3.13530 3.15275 3.17243 3.19275 3.27208 3.27901 3.28264 3.28754 3.30236 3.31506 3.35199 3.43893 3.45516 3.50222 3.66885 3.67411 3.68276 3.77416 3.79630 3.81138 3.81424 3.82021 3.82599 3.83760 3.84442 3.85693 3.87160 3.88114 3.89561 3.90583 3.92303 3.95408 3.95780 3.96737 4.08995 4.22138 4.24482 4.36299 4.64481 4.66021 4.94981 4.95992 4.98235 5.07499 5.14847 5.17775 5.32518 5.35214 5.37148 5.42145 5.54992 5.58692 5.60410 5.61566 5.62047 5.64564 5.66263 5.70834 6.31743 6.33058 6.38928 6.41312 6.43020 6.46414 6.48103 6.60808 6.63211 14.54623 49.83904 49.84810 49.87867 49.88521 49.90964 49.99700 66.81575 66.85151 66.85604 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 0.965836 -0.419574 -0.463228 -0.419423 -0.802352 0.425266 0.426117 0.341915 0.319871 0.340766 -0.570248 0.454455 -0.571858 0.455998 0.508175 0.508766 -0.641897 0.399519 -0.651804 0.340565 -0.651903 0.341892 0.363148 1.00000 3.65926934e-03 3.31229539e+00 -1.39419532e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0093 8.4190 -3.5437 9.1344 -25.7463 -48.1189 -54.0210 0.0051 0.0196 11.9439 16.8825 -5.4902 -11.3922 0.0051 0.0196 11.9439 0.3089 81.5858 -9.6853 -0.0382 -21.9602 -28.5822 -0.0219 4.4301 26.3856 -0.0557 -593.2051 -637.5755 -210.2633 0.1060 0.7333 -0.0614 94.2710 -0.0323 44.6202 -334.2157 -298.3256 -135.6879 10.4790 -0.0854 -0.0731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0249045 9.554E-9 2.638E-5 12.5434606,-2.9746929,-9.5687677,-0.2355556,0.4151593,8.5279145 C01 [X(B1F3H13O6)] 0.0508746 3.2171004 -1.6008659 0.000108489 0.000016182 0.000061395 -0.000065771 -0.000040634 0.000016470 -0.000014580 0.000014103 -0.000013626 0.000018488 0.000013147 0.000002482 -0.000012103 -0.000012775 -0.000016358 -0.000008433 -0.000012078 -0.000023895 -0.000010634 0.000002683 0.000016937 0.000016492 0.000002162 -0.000011430 -0.000009671 -0.000020845 0.000004417 -0.000013358 -0.000032143 0.000026903 -0.000009773 0.000019073 0.000009222 -0.000005738 -0.000000188 -0.000026935 -0.000009996 -0.000035726 -0.000042495 -0.000043208 -0.000011632 0.000000628 0.000055129 -0.000021283 0.000013107 0.000019224 0.000051749 -0.000010633 0.000043422 0.000033270 -0.000019804 0.000013708 0.000021338 0.000001203 -0.000040442 0.000006481 -0.000007569 -0.000010603 -0.000009917 0.000012926 0.000007921 0.000007024 0.000007221 -0.000008795 -0.000000579 -0.000000540 -0.000019766 0.000010589 0.000000373 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:-.0647,-1.311,.0786;-1.2275,-2.1218,.1507;-.0735,-.3957,1.1496;1.0822,-2.1405,.1861;-.0393,-.5429,-1.1767;-1.1868,.5924,-1.1974;1.1211,.5747,-1.1627;4.0599,-.5155,.1202;-.0624,1.8051,1.4031;-2.8025,-1.0079,.4366;1.7823,1.2811,-.8646;1.2381,1.8724,-.2674;-1.8462,1.3071,-.9174;-1.3111,1.8892,-.3025;2.4477,.7519,-.2797;-2.537,.7857,-.3547;-.049,2.434,.6649;-.0509,3.3191,1.0545;3.235,-.2572,.5532;2.6655,-1.0458,.5224;-3.3637,-.2128,.4499;-4.1762,-.4607,-.0117;-.03,-1.1067,-1.9615; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF47 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:-.0647,-1.311,.0786;-1.2274,-2.1218,.1507;-.0735,-.3957,1.1496;1.0822,-2.1405,.1861;-.0393,-.5429,-1.1767;-1.1868,.5924,-1.1974;1.1211,.5747,-1.1627;4.0599,-.5155,.1202;-.0624,1.8051,1.4031;-2.8025,-1.0079,.4366;1.7823,1.2811,-.8646;1.2381,1.8724,-.2674;-1.8462,1.3071,-.9174;-1.3111,1.8892,-.3025;2.4477,.7519,-.2797;-2.537,.7857,-.3547;-.049,2.434,.6649;-.0509,3.3191,1.0545;3.235,-.2572,.5532;2.6655,-1.0458,.5224;-3.3637,-.2128,.4499;-4.1762,-.4607,-.0117;-.03,-1.1067,-1.9615; Optimization basicity/ CONF47 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/CONF47/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 5 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 1.4194 1.4088 1.4195 1.4718 1.6143 1.6111 0.9664 1.012 1.0125 0.9668 0.9699 0.9733 1.0012 1.0319 1.0016 1.0322 1.681 1.5271 1.5257 0.9671 0.9733 0.9668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 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 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.1101 108.9138 110.8284 109.0955 108.0242 110.8326 111.45 111.5312 112.8501 91.3883 113.9961 113.8833 103.4557 103.3035 108.379 103.4261 103.3096 108.4497 102.5639 106.6705 121.8089 111.8478 105.5825 102.5005 102.4165 105.5841 111.7981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 9 1 1 1 9 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.4921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.5984 161.9117 169.0846 169.1151 187.0543 172.9968 172.6884 176.9344 183.0773 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 69.1284 169.6729 -60.642 -50.3528 50.1916 179.8767 -169.8187 -69.2743 60.4108 -75.5205 34.2575 36.9539 146.7319 155.2094 -95.0126 75.5041 -34.3252 -37.0405 -146.8698 -155.2049 94.9658 102.2371 -8.6373 -150.9235 98.2021 -75.7588 163.3177 28.9479 -91.9756 8.8735 -101.9401 -97.9587 151.2277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00155 0.00197 0.00297 0.00409 0.00605 0.00632 0.00745 0.00815 0.00987 0.01225 0.01505 0.01698 0.01856 0.02052 0.02128 0.02294 0.02500 0.02758 0.02981 0.03277 0.03452 0.03849 0.04008 0.04148 0.04560 0.04693 0.04859 0.05329 0.05671 0.06214 0.06277 0.07241 0.07669 0.07813 0.08656 0.09027 0.09430 0.11183 0.13018 0.15632 0.18303 0.20814 0.25950 0.27537 0.29498 0.33127 0.33907 0.34639 0.35951 0.38176 0.39465 0.40805 0.47443 0.48605 0.48747 0.50985 0.52003 0.52235 0.52254 0.52277 0.63281 0.73170 1.32098 Angle between quadratic step and forces= 73.96 degrees. 1 2 3 0.00176469 0.00000364 0.00000000 0.00000168 0.00000033 0.00000033 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 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.68229 2.66227 2.68254 2.78136 3.05060 3.04460 1.82619 1.91231 1.91330 1.82693 1.83278 1.83931 1.89195 1.95000 1.89278 1.95067 3.17654 2.88574 2.88324 1.82750 1.83922 1.82695 1.90433 1.90090 1.93432 1.90408 1.88538 1.93439 1.94517 1.94659 1.96961 1.59503 1.98961 1.98764 1.80564 1.80299 1.89157 1.80513 1.80309 1.89280 1.79008 1.86175 2.12597 1.95211 1.84276 1.78897 1.78751 1.84279 1.95124 2.87093 2.87278 2.82589 2.95108 2.95162 3.26471 3.01936 3.01398 3.08809 3.19530 1.20652 2.96135 -1.05840 -0.87882 0.87601 3.13944 -2.96390 -1.20906 1.05437 -1.31808 0.59791 0.64497 2.56095 2.70891 -1.65828 1.31780 -0.59909 -0.64648 -2.56336 -2.70884 1.65747 1.78437 -0.15075 -2.63411 1.71395 -1.32224 2.85043 0.50524 -1.60528 0.15487 -1.77919 -1.70970 2.63942 0.00008 -0.00001 0.00001 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00005 -0.00002 0.00004 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00009 0.00002 -0.00005 0.00005 -0.00000 -0.00003 -0.00000 0.00003 -0.00001 0.00001 0.00001 0.00006 -0.00002 -0.00001 -0.00006 0.00001 -0.00006 -0.00007 0.00005 -0.00007 -0.00010 -0.00004 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00009 -0.00002 0.00015 -0.00357 0.00274 -0.00001 0.00059 -0.00045 0.00004 0.00007 -0.00001 0.00025 0.00042 -0.00062 -0.00026 0.00666 -0.00147 0.00107 0.00002 0.00007 0.00001 -0.00005 0.00004 0.00002 0.00022 -0.00016 -0.00006 0.00077 -0.00063 0.00031 0.00021 -0.00134 0.00064 -0.00021 0.00005 0.00068 0.00035 -0.00008 -0.00054 -0.00204 -0.00009 0.00185 -0.00062 0.00006 0.00008 0.00147 0.00002 0.00024 0.00163 -0.00042 -0.00286 0.00003 -0.00053 -0.00047 -0.00045 -0.00020 -0.00034 0.00013 0.00119 0.00150 0.00211 0.00134 0.00165 0.00225 0.00121 0.00152 0.00213 0.00008 0.00067 0.00088 0.00147 -0.00028 0.00031 0.00018 0.00044 0.00057 0.00084 0.00014 0.00040 -0.00219 -0.00200 -0.00222 -0.00204 0.00066 0.00170 -0.00009 0.00096 -0.00214 -0.00296 -0.00227 -0.00309 0.00022 -0.00009 -0.00002 0.00015 -0.00357 0.00274 -0.00001 0.00059 -0.00045 0.00004 0.00007 -0.00001 0.00025 0.00042 -0.00062 -0.00026 0.00666 -0.00147 0.00107 0.00002 0.00007 0.00001 -0.00005 0.00004 0.00002 0.00022 -0.00016 -0.00006 0.00077 -0.00063 0.00031 0.00021 -0.00134 0.00064 -0.00021 0.00005 0.00068 0.00035 -0.00008 -0.00054 -0.00204 -0.00009 0.00185 -0.00062 0.00006 0.00008 0.00147 0.00002 0.00024 0.00163 -0.00042 -0.00286 0.00003 -0.00053 -0.00047 -0.00045 -0.00020 -0.00034 0.00013 0.00119 0.00150 0.00211 0.00134 0.00165 0.00225 0.00121 0.00152 0.00213 0.00008 0.00067 0.00088 0.00147 -0.00028 0.00031 0.00018 0.00044 0.00057 0.00084 0.00014 0.00040 -0.00219 -0.00200 -0.00222 -0.00204 0.00065 0.00170 -0.00009 0.00096 -0.00214 -0.00296 -0.00227 -0.00309 2.68252 2.66218 2.68251 2.78151 3.04703 3.04734 1.82618 1.91290 1.91285 1.82697 1.83284 1.83930 1.89220 1.95042 1.89216 1.95041 3.18319 2.88427 2.88432 1.82752 1.83930 1.82697 1.90428 1.90094 1.93434 1.90429 1.88522 1.93433 1.94594 1.94595 1.96992 1.59523 1.98827 1.98828 1.80543 1.80303 1.89225 1.80548 1.80302 1.89226 1.78804 1.86167 2.12781 1.95149 1.84282 1.78905 1.78898 1.84281 1.95149 2.87256 2.87236 2.82303 2.95112 2.95109 3.26424 3.01892 3.01378 3.08775 3.19543 1.20771 2.96285 -1.05629 -0.87748 0.87766 -3.14149 -2.96268 -1.20754 1.05649 -1.31800 0.59858 0.64585 2.56243 2.70863 -1.65798 1.31797 -0.59865 -0.64591 -2.56253 -2.70870 1.65787 1.78219 -0.15275 -2.63634 1.71191 -1.32159 2.85213 0.50515 -1.60431 0.15274 -1.78215 -1.71197 2.63633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000030 0.006002 0.001765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.275152e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 719.2295741629 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) -0.0256527171 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.419409 0.000000 1.408811 2.304084 0.000000 1.419539 2.309990 2.303980 0.000000 1.471831 2.380476 2.331139 2.380643 0.000000 2.551476 3.030838 2.779205 3.811996 1.614310 0.000000 2.550020 3.809453 2.777623 3.032070 1.611131 2.308195 0.000000 4.200779 5.526046 4.261318 3.392917 4.299505 5.521838 3.386831 0.000000 3.385829 4.283231 2.215327 4.284724 3.488358 3.081795 3.081826 4.901429 0.000000 2.777683 1.950166 2.886252 4.054154 3.233295 2.800295 4.522941 6.887280 4.044130 0.000000 3.319626 4.655056 3.211309 3.647199 2.596679 3.066044 1.012477 3.063459 2.969820 5.287087 0.000000 3.456981 4.712486 2.978637 4.041491 2.879617 2.895425 1.580888 3.716765 2.118126 5.011826 1.001175 0.000000 3.319610 3.644286 3.211548 4.656093 2.598944 1.011950 3.066167 6.267368 2.968924 2.847279 3.628995 3.202367 0.000000 3.455397 4.037398 2.976729 4.712258 2.880387 1.580497 2.895379 5.899862 2.115538 3.341255 3.202305 2.549513 1.001617 0.000000 3.270415 4.685073 3.117063 3.232298 2.943787 3.751885 1.603353 2.089348 3.200242 5.583379 1.031895 1.648829 4.376304 3.927106 0.000000 3.270465 3.228608 3.118849 4.685480 2.946039 1.603289 3.752163 6.740692 3.201947 1.978352 4.377394 3.929355 1.032250 1.650209 4.985303 0.000000 3.790601 4.733752 2.870983 4.736589 3.500492 2.855573 2.857668 5.087162 0.969864 4.413668 2.649958 1.685641 2.646406 1.680951 3.155205 3.153786 0.000000 4.731820 5.639576 3.716077 5.643199 4.460210 3.714376 3.717689 5.698698 1.553698 5.164933 3.346165 2.345623 3.340657 2.339762 3.822756 3.819014 0.967070 0.000000 3.496228 4.853078 3.364675 2.883817 3.714175 4.830995 2.846908 0.966769 3.980969 6.085098 2.546919 3.032485 5.516168 5.099627 1.527066 5.935282 4.247329 4.882427 0.000000 2.778662 4.055953 2.884092 1.954038 3.233485 4.525610 2.801894 1.545129 4.042831 5.468751 2.849260 3.343197 5.288110 5.010769 1.980553 5.584720 4.415643 5.168578 0.973274 0.000000 3.496745 2.880495 3.368736 4.852993 3.715678 2.846214 4.830515 7.437052 3.984839 0.973321 5.517343 5.102872 2.546012 3.032784 5.935893 1.525747 4.247216 4.880060 6.599657 6.086868 0.000000 4.199473 3.388330 4.264373 5.523729 4.298559 3.383970 5.518852 8.237297 4.904939 1.545192 6.266161 5.901115 3.061659 3.716869 6.739237 2.087598 5.086283 5.695779 7.435471 6.887370 0.966782 0.000000 2.050569 2.631649 3.191550 2.630229 0.966380 2.192885 2.188694 4.627119 4.449698 3.667023 3.192122 3.654207 3.196079 3.656310 3.524433 3.528110 4.408508 5.355802 4.207823 3.665921 4.210333 4.627010 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:.0003,-1.2163,-.014;-1.1555,-2.0393,.0239;.0016,-.3708,1.1129;1.1545,-2.0419,.0236;.001,-.3702,-1.2182;-1.1546,.755,-1.1498;1.1536,.7535,-1.1507;4.1194,-.3922,.0163;.0012,1.8095,1.5053;-2.7337,-.9584,.4034;1.8144,1.4449,-.8184;1.2753,1.9928,-.1768;-1.8146,1.4452,-.8152;-1.2742,1.9915,-.1727;2.4923,.885,-.2783;-2.493,.8838,-.2764;-.0012,2.484,.8084;-.0032,3.3426,1.2533;3.2995,-.1685,.4771;2.7351,-.9581,.4049;-3.3002,-.1702,.4755;-4.1179,-.3948,.0112;.0021,-.8831,-2.0373; 1.0744967 0.7548006 0.5348098 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= 1.34D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.024904462871 -784.024904463 1 7.814056309659e+02 -3.282021239745e+03 9.973762970342e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 11324620800 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= 3.00D+01 9.85D-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= 1.53D+00 1.86D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.93D-02 2.39D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.40D-05 9.84D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.31D-08 3.28D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.06D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 7.98D-14 3.51D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 7.98D-17 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.348 0.018 80.644 0.011 1.213 73.957 79.301 0.009 77.917 0.010 1.910 71.158 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3497S Wed Jun 28 12:15:58 2023 -24.65156 -24.65145 -24.64826 -19.19593 -19.19576 -19.16474 -19.15214 -19.15212 -19.14533 -6.86629 -1.20600 -1.16255 -1.16134 -1.10379 -1.09861 -1.04916 -1.03871 -1.03825 -1.02565 -0.59605 -0.58897 -0.58682 -0.58528 -0.57587 -0.56639 -0.55861 -0.55502 -0.53265 -0.51105 -0.50365 -0.46790 -0.44687 -0.43947 -0.42525 -0.42369 -0.42049 -0.41941 -0.40931 -0.39505 -0.39222 -0.37790 -0.37610 -0.36228 -0.35043 -0.34997 -0.34400 -0.00991 0.01610 0.02012 0.02965 0.05651 0.07813 0.08358 0.09263 0.10592 0.11549 0.12160 0.13020 0.14061 0.14572 0.15144 0.15996 0.16280 0.16813 0.17275 0.17896 0.18552 0.19389 0.20420 0.20963 0.21072 0.21839 0.23471 0.23597 0.24024 0.24374 0.25102 0.25134 0.25906 0.26283 0.26856 0.27816 0.28021 0.28075 0.29496 0.31402 0.32199 0.32401 0.34000 0.34812 0.34846 0.35654 0.36372 0.37949 0.39156 0.41035 0.41393 0.45656 0.45884 0.46365 0.48054 0.49400 0.49487 0.50437 0.51750 0.52233 0.52675 0.53114 0.53718 0.54685 0.55872 0.57686 0.58209 0.61402 0.61517 0.63326 0.63432 0.67795 0.72373 0.76122 0.90954 0.91627 0.92897 0.93317 0.93834 0.95370 0.97063 0.97685 0.98889 1.01572 1.01660 1.03231 1.04769 1.06749 1.06901 1.07296 1.08525 1.10906 1.15388 1.17876 1.20403 1.21765 1.22227 1.25085 1.26264 1.26989 1.27967 1.29544 1.30464 1.34381 1.35049 1.35643 1.36529 1.36904 1.38948 1.39136 1.40678 1.42270 1.42531 1.43622 1.45633 1.48134 1.48907 1.49503 1.50993 1.54733 1.56816 1.57117 1.59378 1.59402 1.63078 1.65520 1.66975 1.67988 1.71911 1.73103 1.74246 1.77795 1.78664 1.79935 1.89287 1.89644 1.91951 1.98282 2.00004 2.00435 2.00489 2.07676 2.08475 2.09734 2.12481 2.15902 2.17084 2.19890 2.25646 2.26630 2.29441 2.30823 2.34634 2.38576 2.40333 2.40579 2.52987 2.56661 2.59047 2.60995 2.65408 2.66649 2.71072 2.73199 2.76223 2.76356 2.80205 2.83789 2.88239 2.94285 3.07092 3.07787 3.11318 3.12024 3.12337 3.13530 3.15275 3.17243 3.19275 3.27208 3.27901 3.28264 3.28754 3.30236 3.31506 3.35199 3.43893 3.45516 3.50222 3.66885 3.67411 3.68276 3.77416 3.79630 3.81138 3.81424 3.82021 3.82599 3.83760 3.84442 3.85693 3.87160 3.88114 3.89561 3.90583 3.92303 3.95408 3.95780 3.96737 4.08995 4.22138 4.24482 4.36299 4.64481 4.66021 4.94981 4.95992 4.98235 5.07499 5.14847 5.17775 5.32518 5.35214 5.37148 5.42145 5.54992 5.58692 5.60410 5.61566 5.62047 5.64564 5.66263 5.70834 6.31743 6.33058 6.38928 6.41312 6.43020 6.46414 6.48103 6.60808 6.63211 14.54623 49.83904 49.84810 49.87867 49.88521 49.90964 49.99700 66.81575 66.85151 66.85604 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 0.965836 -0.419573 -0.463228 -0.419424 -0.802352 0.425266 0.426117 0.341915 0.319871 0.340766 -0.570248 0.454455 -0.571858 0.455998 0.508175 0.508766 -0.641897 0.399519 -0.651804 0.340565 -0.651903 0.341892 0.363148 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 0.965836 -0.419573 -0.463228 -0.419424 -0.439204 0.818499 0.818171 0.077493 0.030676 0.030755 1.00000 3.65879518e-03 3.31229553e+00 -1.39419503e+00 8.43482881e+01 1.77693587e-02 8.06444964e+01 1.05463035e-02 1.21338952e+00 7.39566079e+01 -24.6034 -19.1501 -15.5051 -0.0012 -0.0010 -0.0006 46.9331 59.9353 80.9018 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 -784.0249045 2.232E-9 2.637E-5 0.174793 0.1921829 -783.8327215 -783.8317773 -783.8935461 12.5434609,-2.9746939,-9.568767,-0.2355544,0.415159,8.5279151 C01 [X(B1F3H13O6)] 0.0508741 3.2171005 -1.6008657 2.3457758 0.0017581 -0.0000934 0.0013812 2.2795607 -0.0984692 -0.000724 -0.1505025 2.2951617 -1.2093548 -0.2929279 0.0613375 -0.2878357 -0.8805685 0.0499901 0.0843298 0.0518254 -0.6094351 -0.6029673 0.0024116 0.0033407 0.0024241 -0.9236872 -0.32837 0.003455 -0.3266902 -0.9962855 -1.1934693 0.2966504 -0.0783953 0.2914547 -0.8904523 0.060077 -0.1012081 0.0621864 -0.6146578 -1.2200863 -0.0069063 0.0020844 -0.0058891 -1.2725685 0.2366523 0.0030405 0.3189762 -1.2327333 0.8536532 -0.5108822 -0.081997 -0.5493944 0.8933773 0.0874071 -0.1265777 0.124159 0.440909 0.8646037 0.5111106 0.0960465 0.5508007 0.8829085 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0.000009177 -0.000005768 -0.000000160 -0.000026899 -0.000009991 -0.000035685 -0.000042512 -0.000043210 -0.000011629 0.000000627 0.000055159 -0.000021313 0.000013138 0.000019193 0.000051727 -0.000010603 0.000043422 0.000033259 -0.000019805 0.000013711 0.000021339 0.000001204 -0.000040457 0.000006468 -0.000007589 -0.000010579 -0.000009897 0.000012934 0.000007915 0.000006983 0.000007176 -0.000008753 -0.000000569 -0.000000508 -0.000019763 0.000010603 0.000000411 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:-.0647,-1.311,.0786;-1.2275,-2.1218,.1507;-.0735,-.3957,1.1496;1.0822,-2.1405,.1861;-.0393,-.5429,-1.1767;-1.1868,.5924,-1.1974;1.1211,.5747,-1.1627;4.0599,-.5155,.1202;-.0624,1.8051,1.4031;-2.8025,-1.0079,.4366;1.7823,1.2811,-.8646;1.2381,1.8724,-.2674;-1.8462,1.3071,-.9174;-1.3111,1.8892,-.3025;2.4477,.7519,-.2797;-2.537,.7857,-.3547;-.049,2.434,.6649;-.0509,3.3191,1.0545;3.235,-.2572,.5532;2.6655,-1.0458,.5224;-3.3637,-.2128,.4499;-4.1762,-.4607,-.0117;-.03,-1.1067,-1.9615; 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:-.0647,-1.311,.0786;-1.2274,-2.1218,.1507;-.0735,-.3957,1.1496;1.0822,-2.1405,.1861;-.0393,-.5429,-1.1767;-1.1868,.5924,-1.1974;1.1211,.5747,-1.1627;4.0599,-.5155,.1202;-.0624,1.8051,1.4031;-2.8025,-1.0079,.4366;1.7823,1.2811,-.8646;1.2381,1.8724,-.2674;-1.8462,1.3071,-.9174;-1.3111,1.8892,-.3025;2.4477,.7519,-.2797;-2.537,.7857,-.3547;-.049,2.434,.6649;-.0509,3.3191,1.0545;3.235,-.2572,.5532;2.6655,-1.0458,.5224;-3.3637,-.2128,.4499;-4.1762,-.4607,-.0117;-.03,-1.1067,-1.9615; 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/ CONF47 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 46 719.2295741629 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) -0.0256527171 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.419409 0.000000 1.408811 2.304084 0.000000 1.419539 2.309990 2.303980 0.000000 1.471831 2.380476 2.331139 2.380643 0.000000 2.551476 3.030838 2.779205 3.811996 1.614310 0.000000 2.550020 3.809453 2.777623 3.032070 1.611131 2.308195 0.000000 4.200779 5.526046 4.261318 3.392917 4.299505 5.521838 3.386831 0.000000 3.385829 4.283231 2.215327 4.284724 3.488358 3.081795 3.081826 4.901429 0.000000 2.777683 1.950166 2.886252 4.054154 3.233295 2.800295 4.522941 6.887280 4.044130 0.000000 3.319626 4.655056 3.211309 3.647199 2.596679 3.066044 1.012477 3.063459 2.969820 5.287087 0.000000 3.456981 4.712486 2.978637 4.041491 2.879617 2.895425 1.580888 3.716765 2.118126 5.011826 1.001175 0.000000 3.319610 3.644286 3.211548 4.656093 2.598944 1.011950 3.066167 6.267368 2.968924 2.847279 3.628995 3.202367 0.000000 3.455397 4.037398 2.976729 4.712258 2.880387 1.580497 2.895379 5.899862 2.115538 3.341255 3.202305 2.549513 1.001617 0.000000 3.270415 4.685073 3.117063 3.232298 2.943787 3.751885 1.603353 2.089348 3.200242 5.583379 1.031895 1.648829 4.376304 3.927106 0.000000 3.270465 3.228608 3.118849 4.685480 2.946039 1.603289 3.752163 6.740692 3.201947 1.978352 4.377394 3.929355 1.032250 1.650209 4.985303 0.000000 3.790601 4.733752 2.870983 4.736589 3.500492 2.855573 2.857668 5.087162 0.969864 4.413668 2.649958 1.685641 2.646406 1.680951 3.155205 3.153786 0.000000 4.731820 5.639576 3.716077 5.643199 4.460210 3.714376 3.717689 5.698698 1.553698 5.164933 3.346165 2.345623 3.340657 2.339762 3.822756 3.819014 0.967070 0.000000 3.496228 4.853078 3.364675 2.883817 3.714175 4.830995 2.846908 0.966769 3.980969 6.085098 2.546919 3.032485 5.516168 5.099627 1.527066 5.935282 4.247329 4.882427 0.000000 2.778662 4.055953 2.884092 1.954038 3.233485 4.525610 2.801894 1.545129 4.042831 5.468751 2.849260 3.343197 5.288110 5.010769 1.980553 5.584720 4.415643 5.168578 0.973274 0.000000 3.496745 2.880495 3.368736 4.852993 3.715678 2.846214 4.830515 7.437052 3.984839 0.973321 5.517343 5.102872 2.546012 3.032784 5.935893 1.525747 4.247216 4.880060 6.599657 6.086868 0.000000 4.199473 3.388330 4.264373 5.523729 4.298559 3.383970 5.518852 8.237297 4.904939 1.545192 6.266161 5.901115 3.061659 3.716869 6.739237 2.087598 5.086283 5.695779 7.435471 6.887370 0.966782 0.000000 2.050569 2.631649 3.191550 2.630229 0.966380 2.192885 2.188694 4.627119 4.449698 3.667023 3.192122 3.654207 3.196079 3.656310 3.524433 3.528110 4.408508 5.355802 4.207823 3.665921 4.210333 4.627010 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:.0003,-1.2163,-.014;-1.1555,-2.0393,.0239;.0016,-.3708,1.1129;1.1545,-2.0419,.0236;.001,-.3702,-1.2182;-1.1546,.755,-1.1498;1.1536,.7535,-1.1507;4.1194,-.3922,.0163;.0012,1.8095,1.5053;-2.7337,-.9584,.4034;1.8144,1.4449,-.8184;1.2753,1.9928,-.1768;-1.8146,1.4452,-.8152;-1.2742,1.9915,-.1727;2.4923,.885,-.2783;-2.493,.8838,-.2764;-.0012,2.484,.8084;-.0032,3.3426,1.2533;3.2995,-.1685,.4771;2.7351,-.9581,.4049;-3.3002,-.1702,.4755;-4.1179,-.3948,.0112;.0021,-.8831,-2.0373; 1.0744967 0.7548006 0.5348098 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= 1.34D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.024904462866 -784.024904463 1 7.814056362640e+02 -3.282021238805e+03 9.973762907961e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT62.900S Wed Jun 28 12:16:06 2023 -24.65156 -24.65145 -24.64826 -19.19593 -19.19576 -19.16474 -19.15214 -19.15212 -19.14533 -6.86629 -1.20600 -1.16255 -1.16134 -1.10379 -1.09861 -1.04916 -1.03871 -1.03826 -1.02565 -0.59605 -0.58897 -0.58682 -0.58528 -0.57587 -0.56639 -0.55861 -0.55502 -0.53265 -0.51105 -0.50365 -0.46790 -0.44687 -0.43947 -0.42525 -0.42369 -0.42049 -0.41941 -0.40931 -0.39505 -0.39222 -0.37790 -0.37610 -0.36228 -0.35043 -0.34997 -0.34400 -0.00991 0.01610 0.02012 0.02965 0.05651 0.07813 0.08358 0.09263 0.10592 0.11549 0.12160 0.13020 0.14061 0.14572 0.15144 0.15996 0.16280 0.16813 0.17275 0.17896 0.18552 0.19389 0.20420 0.20963 0.21072 0.21839 0.23471 0.23597 0.24024 0.24374 0.25102 0.25134 0.25906 0.26283 0.26856 0.27816 0.28021 0.28075 0.29496 0.31402 0.32199 0.32401 0.34000 0.34812 0.34846 0.35654 0.36372 0.37949 0.39156 0.41035 0.41393 0.45656 0.45884 0.46365 0.48054 0.49400 0.49487 0.50437 0.51750 0.52233 0.52675 0.53114 0.53718 0.54685 0.55872 0.57686 0.58209 0.61402 0.61517 0.63326 0.63432 0.67795 0.72373 0.76122 0.90954 0.91627 0.92897 0.93317 0.93834 0.95370 0.97063 0.97685 0.98889 1.01572 1.01660 1.03231 1.04769 1.06749 1.06901 1.07296 1.08525 1.10906 1.15388 1.17876 1.20403 1.21765 1.22227 1.25085 1.26264 1.26989 1.27967 1.29544 1.30464 1.34381 1.35049 1.35643 1.36529 1.36904 1.38948 1.39136 1.40678 1.42270 1.42531 1.43622 1.45633 1.48134 1.48907 1.49503 1.50993 1.54733 1.56816 1.57117 1.59378 1.59402 1.63078 1.65520 1.66975 1.67988 1.71911 1.73103 1.74246 1.77795 1.78664 1.79935 1.89287 1.89644 1.91951 1.98282 2.00004 2.00435 2.00489 2.07676 2.08475 2.09734 2.12481 2.15902 2.17084 2.19890 2.25646 2.26630 2.29441 2.30823 2.34634 2.38576 2.40333 2.40579 2.52987 2.56661 2.59047 2.60995 2.65408 2.66649 2.71072 2.73199 2.76223 2.76356 2.80205 2.83789 2.88239 2.94285 3.07092 3.07787 3.11318 3.12024 3.12337 3.13530 3.15275 3.17243 3.19275 3.27208 3.27901 3.28264 3.28754 3.30236 3.31506 3.35199 3.43893 3.45516 3.50222 3.66885 3.67411 3.68276 3.77416 3.79630 3.81138 3.81424 3.82021 3.82599 3.83760 3.84442 3.85693 3.87160 3.88114 3.89561 3.90583 3.92303 3.95408 3.95780 3.96737 4.08995 4.22138 4.24482 4.36299 4.64481 4.66021 4.94981 4.95992 4.98235 5.07499 5.14847 5.17775 5.32518 5.35214 5.37148 5.42145 5.54992 5.58692 5.60410 5.61566 5.62047 5.64564 5.66263 5.70834 6.31743 6.33058 6.38928 6.41312 6.43020 6.46414 6.48103 6.60808 6.63211 14.54623 49.83904 49.84810 49.87867 49.88521 49.90964 49.99700 66.81575 66.85151 66.85604 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 0.965836 -0.419574 -0.463228 -0.419423 -0.802353 0.425266 0.426117 0.341915 0.319871 0.340766 -0.570248 0.454455 -0.571858 0.455998 0.508175 0.508766 -0.641897 0.399519 -0.651804 0.340565 -0.651903 0.341892 0.363148 1.00000 0.0093 8.4190 -3.5437 9.1344 -25.7463 -48.1189 -54.0210 0.0051 0.0196 11.9439 16.8825 -5.4902 -11.3922 0.0051 0.0196 11.9439 0.3088 81.5858 -9.6853 -0.0382 -21.9602 -28.5822 -0.0219 4.4301 26.3856 -0.0557 -593.2050 -637.5755 -210.2633 0.1060 0.7333 -0.0614 94.2710 -0.0323 44.6202 -334.2157 -298.3256 -135.6879 10.4790 -0.0854 -0.0731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF47 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0249045 RMSD=3.379e-09 Dipole=0.050875,3.2171003,-1.6008661 Quadrupole=12.5434602,-2.9746921,-9.5687681,-0.2355562,0.4151597,8.5279135 PG=C01 [X(B1F3H13O6)] 0 -0.0646785829 -1.3109622393 0.0786092548 0 -1.227450032 -2.12181508 0.1507278503 0 -0.0734920384 -0.3956919396 1.1495678555 0 1.0821928214 -2.1405482767 0.1861404607 0 -0.0392946106 -0.5428992516 -1.1766676571 0 -1.1867741157 0.5923797243 -1.1974082617 0 1.1210918754 0.5747095644 -1.162678145 0 4.0598826419 -0.5154650457 0.12015154 0 -0.0624030027 1.8050509162 1.4031070888 0 -2.8024727708 -1.0079469238 0.4366439941 0 1.782310659 1.2811324264 -0.8645730032 0 1.2381236611 1.8723865999 -0.267387439 0 -1.8462075282 1.3070555379 -0.9173560125 0 -1.3110912735 1.8891876004 -0.3025309368 0 2.4476579926 0.7518907259 -0.2797459009 0 -2.5369665716 0.7856942208 -0.3547067399 0 -0.0490299167 2.4339858514 0.6649355296 0 -0.0508569832 3.3191008024 1.0545410171 0 3.2350095523 -0.257184818 0.5531858629 0 2.6654754248 -1.0458188974 0.5223669655 0 -3.3636898865 -0.2128286583 0.4498961403 0 -4.1761762955 -0.4606720431 -0.0117395392 0 -0.0300450267 -1.1067179532 -1.9614685235 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:-.0647,-1.311,.0786;-1.2274,-2.1218,.1507;-.0735,-.3957,1.1496;1.0822,-2.1405,.1861;-.0393,-.5429,-1.1767;-1.1868,.5924,-1.1974;1.1211,.5747,-1.1627;4.0599,-.5155,.1202;-.0624,1.8051,1.4031;-2.8025,-1.0079,.4366;1.7823,1.2811,-.8646;1.2381,1.8724,-.2674;-1.8462,1.3071,-.9174;-1.3111,1.8892,-.3025;2.4477,.7519,-.2797;-2.537,.7857,-.3547;-.049,2.434,.6649;-.0509,3.3191,1.0545;3.235,-.2572,.5532;2.6655,-1.0458,.5224;-3.3637,-.2128,.4499;-4.1762,-.4607,-.0117;-.03,-1.1067,-1.9615; 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/ CONF47 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 46 719.2295741629 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) -0.0256527171 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.419409 0.000000 1.408811 2.304084 0.000000 1.419539 2.309990 2.303980 0.000000 1.471831 2.380476 2.331139 2.380643 0.000000 2.551476 3.030838 2.779205 3.811996 1.614310 0.000000 2.550020 3.809453 2.777623 3.032070 1.611131 2.308195 0.000000 4.200779 5.526046 4.261318 3.392917 4.299505 5.521838 3.386831 0.000000 3.385829 4.283231 2.215327 4.284724 3.488358 3.081795 3.081826 4.901429 0.000000 2.777683 1.950166 2.886252 4.054154 3.233295 2.800295 4.522941 6.887280 4.044130 0.000000 3.319626 4.655056 3.211309 3.647199 2.596679 3.066044 1.012477 3.063459 2.969820 5.287087 0.000000 3.456981 4.712486 2.978637 4.041491 2.879617 2.895425 1.580888 3.716765 2.118126 5.011826 1.001175 0.000000 3.319610 3.644286 3.211548 4.656093 2.598944 1.011950 3.066167 6.267368 2.968924 2.847279 3.628995 3.202367 0.000000 3.455397 4.037398 2.976729 4.712258 2.880387 1.580497 2.895379 5.899862 2.115538 3.341255 3.202305 2.549513 1.001617 0.000000 3.270415 4.685073 3.117063 3.232298 2.943787 3.751885 1.603353 2.089348 3.200242 5.583379 1.031895 1.648829 4.376304 3.927106 0.000000 3.270465 3.228608 3.118849 4.685480 2.946039 1.603289 3.752163 6.740692 3.201947 1.978352 4.377394 3.929355 1.032250 1.650209 4.985303 0.000000 3.790601 4.733752 2.870983 4.736589 3.500492 2.855573 2.857668 5.087162 0.969864 4.413668 2.649958 1.685641 2.646406 1.680951 3.155205 3.153786 0.000000 4.731820 5.639576 3.716077 5.643199 4.460210 3.714376 3.717689 5.698698 1.553698 5.164933 3.346165 2.345623 3.340657 2.339762 3.822756 3.819014 0.967070 0.000000 3.496228 4.853078 3.364675 2.883817 3.714175 4.830995 2.846908 0.966769 3.980969 6.085098 2.546919 3.032485 5.516168 5.099627 1.527066 5.935282 4.247329 4.882427 0.000000 2.778662 4.055953 2.884092 1.954038 3.233485 4.525610 2.801894 1.545129 4.042831 5.468751 2.849260 3.343197 5.288110 5.010769 1.980553 5.584720 4.415643 5.168578 0.973274 0.000000 3.496745 2.880495 3.368736 4.852993 3.715678 2.846214 4.830515 7.437052 3.984839 0.973321 5.517343 5.102872 2.546012 3.032784 5.935893 1.525747 4.247216 4.880060 6.599657 6.086868 0.000000 4.199473 3.388330 4.264373 5.523729 4.298559 3.383970 5.518852 8.237297 4.904939 1.545192 6.266161 5.901115 3.061659 3.716869 6.739237 2.087598 5.086283 5.695779 7.435471 6.887370 0.966782 0.000000 2.050569 2.631649 3.191550 2.630229 0.966380 2.192885 2.188694 4.627119 4.449698 3.667023 3.192122 3.654207 3.196079 3.656310 3.524433 3.528110 4.408508 5.355802 4.207823 3.665921 4.210333 4.627010 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:.0003,-1.2163,-.014;-1.1555,-2.0393,.0239;.0016,-.3708,1.1129;1.1545,-2.0419,.0236;.001,-.3702,-1.2182;-1.1546,.755,-1.1498;1.1536,.7535,-1.1507;4.1194,-.3922,.0163;.0012,1.8095,1.5053;-2.7337,-.9584,.4034;1.8144,1.4449,-.8184;1.2753,1.9928,-.1768;-1.8146,1.4452,-.8152;-1.2742,1.9915,-.1727;2.4923,.885,-.2783;-2.493,.8838,-.2764;-.0012,2.484,.8084;-.0032,3.3426,1.2533;3.2995,-.1685,.4771;2.7351,-.9581,.4049;-3.3002,-.1702,.4755;-4.1179,-.3948,.0112;.0021,-.8831,-2.0373; 1.0744967 0.7548006 0.5348098 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= 1.34D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.024904462866 -784.024904463 1 7.814056362640e+02 -3.282021238805e+03 9.973762907961e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT996.700S Wed Jun 28 12:18:28 2023 -24.65156 -24.65145 -24.64826 -19.19593 -19.19576 -19.16474 -19.15214 -19.15212 -19.14533 -6.86629 -1.20600 -1.16255 -1.16134 -1.10379 -1.09861 -1.04916 -1.03871 -1.03826 -1.02565 -0.59605 -0.58897 -0.58682 -0.58528 -0.57587 -0.56639 -0.55861 -0.55502 -0.53265 -0.51105 -0.50365 -0.46790 -0.44687 -0.43947 -0.42525 -0.42369 -0.42049 -0.41941 -0.40931 -0.39505 -0.39222 -0.37790 -0.37610 -0.36228 -0.35043 -0.34997 -0.34400 -0.00991 0.01610 0.02012 0.02965 0.05651 0.07813 0.08358 0.09263 0.10592 0.11549 0.12160 0.13020 0.14061 0.14572 0.15144 0.15996 0.16280 0.16813 0.17275 0.17896 0.18552 0.19389 0.20420 0.20963 0.21072 0.21839 0.23471 0.23597 0.24024 0.24374 0.25102 0.25134 0.25906 0.26283 0.26856 0.27816 0.28021 0.28075 0.29496 0.31402 0.32199 0.32401 0.34000 0.34812 0.34846 0.35654 0.36372 0.37949 0.39156 0.41035 0.41393 0.45656 0.45884 0.46365 0.48054 0.49400 0.49487 0.50437 0.51750 0.52233 0.52675 0.53114 0.53718 0.54685 0.55872 0.57686 0.58209 0.61402 0.61517 0.63326 0.63432 0.67795 0.72373 0.76122 0.90954 0.91627 0.92897 0.93317 0.93834 0.95370 0.97063 0.97685 0.98889 1.01572 1.01660 1.03231 1.04769 1.06749 1.06901 1.07296 1.08525 1.10906 1.15388 1.17876 1.20403 1.21765 1.22227 1.25085 1.26264 1.26989 1.27967 1.29544 1.30464 1.34381 1.35049 1.35643 1.36529 1.36904 1.38948 1.39136 1.40678 1.42270 1.42531 1.43622 1.45633 1.48134 1.48907 1.49503 1.50993 1.54733 1.56816 1.57117 1.59378 1.59402 1.63078 1.65520 1.66975 1.67988 1.71911 1.73103 1.74246 1.77795 1.78664 1.79935 1.89287 1.89644 1.91951 1.98282 2.00004 2.00435 2.00489 2.07676 2.08475 2.09734 2.12481 2.15902 2.17084 2.19890 2.25646 2.26630 2.29441 2.30823 2.34634 2.38576 2.40333 2.40579 2.52987 2.56661 2.59047 2.60995 2.65408 2.66649 2.71072 2.73199 2.76223 2.76356 2.80205 2.83789 2.88239 2.94285 3.07092 3.07787 3.11318 3.12024 3.12337 3.13530 3.15275 3.17243 3.19275 3.27208 3.27901 3.28264 3.28754 3.30236 3.31506 3.35199 3.43893 3.45516 3.50222 3.66885 3.67411 3.68276 3.77416 3.79630 3.81138 3.81424 3.82021 3.82599 3.83760 3.84442 3.85693 3.87160 3.88114 3.89561 3.90583 3.92303 3.95408 3.95780 3.96737 4.08995 4.22138 4.24482 4.36299 4.64481 4.66021 4.94981 4.95992 4.98235 5.07499 5.14847 5.17775 5.32518 5.35214 5.37148 5.42145 5.54992 5.58692 5.60410 5.61566 5.62047 5.64564 5.66263 5.70834 6.31743 6.33058 6.38928 6.41312 6.43020 6.46414 6.48103 6.60808 6.63211 14.54623 49.83904 49.84810 49.87867 49.88521 49.90964 49.99700 66.81575 66.85151 66.85604 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 0.965836 -0.419574 -0.463228 -0.419423 -0.802353 0.425266 0.426117 0.341915 0.319871 0.340766 -0.570248 0.454455 -0.571858 0.455998 0.508175 0.508766 -0.641897 0.399519 -0.651804 0.340565 -0.651903 0.341892 0.363148 1.00000 0.0093 8.4190 -3.5437 9.1344 -25.7463 -48.1189 -54.0210 0.0051 0.0196 11.9439 16.8825 -5.4902 -11.3922 0.0051 0.0196 11.9439 0.3088 81.5858 -9.6853 -0.0382 -21.9602 -28.5822 -0.0219 4.4301 26.3856 -0.0557 -593.2050 -637.5755 -210.2633 0.1060 0.7333 -0.0614 94.2710 -0.0323 44.6202 -334.2157 -298.3256 -135.6879 10.4790 -0.0854 -0.0731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF47 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0249045 RMSD=3.379e-09 Dipole=0.050875,3.2171003,-1.6008661 Quadrupole=12.5434602,-2.9746921,-9.5687681,-0.2355562,0.4151597,8.5279135 PG=C01 [X(B1F3H13O6)] 0 -0.0646785829 -1.3109622393 0.0786092548 0 -1.227450032 -2.12181508 0.1507278503 0 -0.0734920384 -0.3956919396 1.1495678555 0 1.0821928214 -2.1405482767 0.1861404607 0 -0.0392946106 -0.5428992516 -1.1766676571 0 -1.1867741157 0.5923797243 -1.1974082617 0 1.1210918754 0.5747095644 -1.162678145 0 4.0598826419 -0.5154650457 0.12015154 0 -0.0624030027 1.8050509162 1.4031070888 0 -2.8024727708 -1.0079469238 0.4366439941 0 1.782310659 1.2811324264 -0.8645730032 0 1.2381236611 1.8723865999 -0.267387439 0 -1.8462075282 1.3070555379 -0.9173560125 0 -1.3110912735 1.8891876004 -0.3025309368 0 2.4476579926 0.7518907259 -0.2797459009 0 -2.5369665716 0.7856942208 -0.3547067399 0 -0.0490299167 2.4339858514 0.6649355296 0 -0.0508569832 3.3191008024 1.0545410171 0 3.2350095523 -0.257184818 0.5531858629 0 2.6654754248 -1.0458188974 0.5223669655 0 -3.3636898865 -0.2128286583 0.4498961403 0 -4.1761762955 -0.4606720431 -0.0117395392 0 -0.0300450267 -1.1067179532 -1.9614685235 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:-.0647,-1.311,.0786;-1.2274,-2.1218,.1507;-.0735,-.3957,1.1496;1.0822,-2.1405,.1861;-.0393,-.5429,-1.1767;-1.1868,.5924,-1.1974;1.1211,.5747,-1.1627;4.0599,-.5155,.1202;-.0624,1.8051,1.4031;-2.8025,-1.0079,.4366;1.7823,1.2811,-.8646;1.2381,1.8724,-.2674;-1.8462,1.3071,-.9174;-1.3111,1.8892,-.3025;2.4477,.7519,-.2797;-2.537,.7857,-.3547;-.049,2.434,.6649;-.0509,3.3191,1.0545;3.235,-.2572,.5532;2.6655,-1.0458,.5224;-3.3637,-.2128,.4499;-4.1762,-.4607,-.0117;-.03,-1.1067,-1.9615; 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/ CONF47 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 46 719.2295741629 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) -0.0256527171 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.419409 0.000000 1.408811 2.304084 0.000000 1.419539 2.309990 2.303980 0.000000 1.471831 2.380476 2.331139 2.380643 0.000000 2.551476 3.030838 2.779205 3.811996 1.614310 0.000000 2.550020 3.809453 2.777623 3.032070 1.611131 2.308195 0.000000 4.200779 5.526046 4.261318 3.392917 4.299505 5.521838 3.386831 0.000000 3.385829 4.283231 2.215327 4.284724 3.488358 3.081795 3.081826 4.901429 0.000000 2.777683 1.950166 2.886252 4.054154 3.233295 2.800295 4.522941 6.887280 4.044130 0.000000 3.319626 4.655056 3.211309 3.647199 2.596679 3.066044 1.012477 3.063459 2.969820 5.287087 0.000000 3.456981 4.712486 2.978637 4.041491 2.879617 2.895425 1.580888 3.716765 2.118126 5.011826 1.001175 0.000000 3.319610 3.644286 3.211548 4.656093 2.598944 1.011950 3.066167 6.267368 2.968924 2.847279 3.628995 3.202367 0.000000 3.455397 4.037398 2.976729 4.712258 2.880387 1.580497 2.895379 5.899862 2.115538 3.341255 3.202305 2.549513 1.001617 0.000000 3.270415 4.685073 3.117063 3.232298 2.943787 3.751885 1.603353 2.089348 3.200242 5.583379 1.031895 1.648829 4.376304 3.927106 0.000000 3.270465 3.228608 3.118849 4.685480 2.946039 1.603289 3.752163 6.740692 3.201947 1.978352 4.377394 3.929355 1.032250 1.650209 4.985303 0.000000 3.790601 4.733752 2.870983 4.736589 3.500492 2.855573 2.857668 5.087162 0.969864 4.413668 2.649958 1.685641 2.646406 1.680951 3.155205 3.153786 0.000000 4.731820 5.639576 3.716077 5.643199 4.460210 3.714376 3.717689 5.698698 1.553698 5.164933 3.346165 2.345623 3.340657 2.339762 3.822756 3.819014 0.967070 0.000000 3.496228 4.853078 3.364675 2.883817 3.714175 4.830995 2.846908 0.966769 3.980969 6.085098 2.546919 3.032485 5.516168 5.099627 1.527066 5.935282 4.247329 4.882427 0.000000 2.778662 4.055953 2.884092 1.954038 3.233485 4.525610 2.801894 1.545129 4.042831 5.468751 2.849260 3.343197 5.288110 5.010769 1.980553 5.584720 4.415643 5.168578 0.973274 0.000000 3.496745 2.880495 3.368736 4.852993 3.715678 2.846214 4.830515 7.437052 3.984839 0.973321 5.517343 5.102872 2.546012 3.032784 5.935893 1.525747 4.247216 4.880060 6.599657 6.086868 0.000000 4.199473 3.388330 4.264373 5.523729 4.298559 3.383970 5.518852 8.237297 4.904939 1.545192 6.266161 5.901115 3.061659 3.716869 6.739237 2.087598 5.086283 5.695779 7.435471 6.887370 0.966782 0.000000 2.050569 2.631649 3.191550 2.630229 0.966380 2.192885 2.188694 4.627119 4.449698 3.667023 3.192122 3.654207 3.196079 3.656310 3.524433 3.528110 4.408508 5.355802 4.207823 3.665921 4.210333 4.627010 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:.0003,-1.2163,-.014;-1.1555,-2.0393,.0239;.0016,-.3708,1.1129;1.1545,-2.0419,.0236;.001,-.3702,-1.2182;-1.1546,.755,-1.1498;1.1536,.7535,-1.1507;4.1194,-.3922,.0163;.0012,1.8095,1.5053;-2.7337,-.9584,.4034;1.8144,1.4449,-.8184;1.2753,1.9928,-.1768;-1.8146,1.4452,-.8152;-1.2742,1.9915,-.1727;2.4923,.885,-.2783;-2.493,.8838,-.2764;-.0012,2.484,.8084;-.0032,3.3426,1.2533;3.2995,-.1685,.4771;2.7351,-.9581,.4049;-3.3002,-.1702,.4755;-4.1179,-.3948,.0112;.0021,-.8831,-2.0373; 1.0744967 0.7548006 0.5348098 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= 4.62D-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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.029772049553 -784.046168921657 -0.016396872105 -784.062827960838 -0.016659039180 -784.062963442498 -0.000135481660 -784.062971119893 -0.000007677394 -784.062971926416 -0.000000806523 -784.062971954637 -0.000000028221 -784.062971962927 -0.000000008290 -784.062971962951 -0.000000000024 -784.062971963035 -0.000000000084 -784.062971963 10 7.812990349662e+02 -3.282234914816e+03 9.976585006048e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT1233.300S Wed Jun 28 12:21:03 2023 -24.64971 -24.64960 -24.64623 -19.19551 -19.19534 -19.16441 -19.15180 -19.15178 -19.14330 -6.85616 -1.20219 -1.15959 -1.15822 -1.10270 -1.09755 -1.04835 -1.03746 -1.03704 -1.02340 -0.59498 -0.58788 -0.58479 -0.58286 -0.57485 -0.56525 -0.55713 -0.55373 -0.52987 -0.50820 -0.50061 -0.46725 -0.44687 -0.43863 -0.42394 -0.42295 -0.42020 -0.41874 -0.40928 -0.39439 -0.39123 -0.37707 -0.37507 -0.36247 -0.35060 -0.35012 -0.34333 -0.01052 0.01520 0.01927 0.02868 0.05403 0.07546 0.08201 0.09115 0.10384 0.11097 0.11953 0.12797 0.13950 0.14280 0.14921 0.15711 0.15999 0.16541 0.16989 0.17219 0.18034 0.19226 0.19712 0.19887 0.20210 0.21101 0.23215 0.23241 0.23476 0.23673 0.24559 0.24779 0.25295 0.25525 0.26524 0.26951 0.27391 0.27426 0.28618 0.29790 0.30635 0.30941 0.33115 0.33354 0.34225 0.35026 0.35241 0.36124 0.37553 0.39241 0.39478 0.41712 0.43221 0.44143 0.45033 0.46909 0.47577 0.47908 0.48008 0.48682 0.49435 0.49902 0.50306 0.50763 0.51301 0.53313 0.53594 0.54658 0.55695 0.56522 0.58252 0.58407 0.59130 0.63128 0.63805 0.64655 0.65772 0.66517 0.66568 0.68054 0.69432 0.70350 0.72136 0.73513 0.74107 0.76542 0.77605 0.78582 0.79164 0.81315 0.81679 0.81861 0.83841 0.85525 0.86653 0.87613 0.88541 0.88736 0.91011 0.91581 0.93966 0.94013 0.95259 0.96003 0.97877 0.98504 1.00040 1.01667 1.02215 1.03105 1.04515 1.05221 1.05893 1.07029 1.07040 1.08753 1.09021 1.10879 1.10933 1.12112 1.12924 1.13142 1.14995 1.16526 1.16544 1.18096 1.19082 1.19926 1.21345 1.21633 1.23121 1.24405 1.27023 1.27096 1.27937 1.28088 1.29430 1.31043 1.31953 1.32462 1.34489 1.35235 1.35472 1.36936 1.38659 1.39496 1.39959 1.41084 1.42158 1.44127 1.44785 1.44894 1.45664 1.47342 1.48432 1.48757 1.49211 1.51135 1.52511 1.53685 1.54042 1.55870 1.56949 1.57983 1.58032 1.59721 1.61515 1.63939 1.64033 1.64961 1.65272 1.67300 1.67806 1.71256 1.71521 1.72257 1.75788 1.77065 1.80300 1.80621 1.82663 1.84051 1.85345 1.89509 1.89862 1.92371 1.94361 1.94990 1.99851 2.05497 2.06435 2.06458 2.13801 2.16311 2.16378 2.19070 2.20080 2.23910 2.24165 2.26828 2.28032 2.33003 2.36685 2.50125 2.52692 2.56206 2.59950 2.68665 2.71877 2.72029 2.74162 2.75487 2.77474 2.78711 2.80258 2.82006 2.83390 2.84545 2.88262 2.92308 2.93633 2.96624 3.00153 3.06045 3.14971 3.16610 3.18206 3.18654 3.20834 3.21114 3.24642 3.28296 3.29836 3.30283 3.32681 3.34015 3.35407 3.35695 3.38103 3.39736 3.40402 3.41936 3.43359 3.44397 3.46196 3.46347 3.49513 3.50523 3.51759 3.53751 3.53763 3.56444 3.59182 3.62416 3.66144 3.73525 3.74502 3.78610 3.79931 3.82102 3.89280 3.94490 3.98138 4.00843 4.01769 4.03351 4.05998 4.09152 4.10245 4.10938 4.11358 4.15130 4.20289 4.21052 4.22366 4.26611 4.30157 4.30927 4.31383 4.31726 4.35192 4.38381 4.39766 4.57408 4.59175 4.59410 4.63704 4.65012 4.66612 4.67455 4.67649 4.70284 4.71173 4.72360 4.74718 4.76502 4.78302 4.79702 4.81309 4.82277 4.85187 4.86767 4.87881 4.88582 4.88944 4.90750 4.92176 4.94838 5.00874 5.01872 5.02311 5.05828 5.06738 5.07793 5.08775 5.09364 5.10502 5.17302 5.17331 5.18119 5.18552 5.21157 5.24166 5.24929 5.27164 5.28604 5.29222 5.32073 5.34187 5.35362 5.37144 5.37571 5.38546 5.40239 5.40934 5.41960 5.43276 5.44624 5.47136 5.48295 5.49300 5.51295 5.53108 5.56367 5.56687 5.57787 5.58542 5.59575 5.61146 5.65082 5.65672 5.68048 5.73505 5.73815 5.74833 5.77438 5.80718 5.84108 5.85231 5.89003 5.91474 5.95357 6.11058 6.41422 6.48874 6.50948 6.52231 6.53597 6.62831 6.64619 6.64979 6.65120 6.66155 6.69708 6.71834 6.72791 6.73597 6.74401 6.75912 6.77804 6.80287 6.83202 6.87103 6.87185 6.91580 6.93501 6.95914 6.96619 7.01119 7.01239 7.02543 7.05053 7.05591 7.07036 7.12565 7.14538 7.14590 7.24005 7.35080 7.37194 7.39604 7.43083 7.45495 7.66300 8.04627 8.07602 14.35351 14.36805 14.37024 14.37502 14.37891 14.39302 14.39620 14.40471 14.41922 14.43238 14.44210 14.45947 14.46541 14.48332 14.49303 14.49446 14.51574 14.58134 14.66034 14.66209 14.66522 14.69333 14.85884 14.86065 14.93408 14.93616 14.98404 15.04961 15.05086 15.05688 16.02647 19.33242 19.35014 19.35948 19.38440 19.40063 19.40422 19.41935 19.43655 19.44204 19.47176 19.48306 19.55033 19.59170 19.60714 19.63927 49.96855 49.97426 50.02495 50.02803 50.03503 50.16519 66.99882 67.05402 67.07615 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 1.152367 -0.446097 -0.456120 -0.446670 -0.910102 0.483105 0.485306 0.304606 0.323144 0.375910 -0.708174 0.496706 -0.709659 0.499712 0.609610 0.610325 -0.631792 0.348853 -0.695351 0.375256 -0.696029 0.304539 0.330554 1.00000 0.0090 8.5576 -3.4871 9.2408 -25.3403 -47.5319 -53.6018 0.0054 0.0185 11.6328 16.8177 -5.3739 -11.4438 0.0054 0.0185 11.6328 0.2959 81.6511 -9.6608 -0.0388 -19.8810 -27.4656 -0.0210 4.6558 25.5718 -0.0549 -589.8540 -632.1903 -209.4164 0.1060 0.7082 -0.0636 92.3815 -0.0373 43.4174 -333.2476 -294.7612 -135.3850 10.0166 -0.0857 -0.0678 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF47 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.062972 RMSD=2.276e-09 Dipole=0.0508565,3.2729177,-1.5821188 Quadrupole=12.4953955,-2.9180118,-9.5773837,-0.2309729,0.4120217,8.2906116 PG=C01 [X(B1F3H13O6)] 0 -0.0646785829 -1.3109622393 0.0786092548 0 -1.227450032 -2.12181508 0.1507278503 0 -0.0734920384 -0.3956919396 1.1495678555 0 1.0821928214 -2.1405482767 0.1861404607 0 -0.0392946106 -0.5428992516 -1.1766676571 0 -1.1867741157 0.5923797243 -1.1974082617 0 1.1210918754 0.5747095644 -1.162678145 0 4.0598826419 -0.5154650457 0.12015154 0 -0.0624030027 1.8050509162 1.4031070888 0 -2.8024727708 -1.0079469238 0.4366439941 0 1.782310659 1.2811324264 -0.8645730032 0 1.2381236611 1.8723865999 -0.267387439 0 -1.8462075282 1.3070555379 -0.9173560125 0 -1.3110912735 1.8891876004 -0.3025309368 0 2.4476579926 0.7518907259 -0.2797459009 0 -2.5369665716 0.7856942208 -0.3547067399 0 -0.0490299167 2.4339858514 0.6649355296 0 -0.0508569832 3.3191008024 1.0545410171 0 3.2350095523 -0.257184818 0.5531858629 0 2.6654754248 -1.0458188974 0.5223669655 0 -3.3636898865 -0.2128286583 0.4498961403 0 -4.1761762955 -0.4606720431 -0.0117395392 0 -0.0300450267 -1.1067179532 -1.9614685235