Gaussian 16 GINC-PIMPOLLAR LAMSABHI Optimization basicity/ CONF2 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:-.7425,.483,.3519;-.5294,-.8024,.8764;-.2377,1.4336,1.2317;-.0645,.5738,-.8907;-2.1568,.7257,.0627;-2.7864,-.1675,-.7735;1.6427,.6259,-.8036;1.813,-1.5098,1.2719;2.2753,2.9813,1.1478;-2.4247,-3.6061,-.5724;2.5941,.6121,-.5492;2.7914,1.5191,-.0775;-3.2574,-.8897,-1.4159;-2.725,-1.7767,-1.3313;2.6849,-.1515,.1512;-3.1764,-.5795,-2.3305;3.0494,2.7927,.6024;3.0604,3.4973,-.0574;2.7332,-1.2506,1.1351;3.0125,-.88,1.9814;-1.9219,-3.0024,-1.1326;-1.1734,-2.7283,-.5876;-2.6915,.8295,.8595; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141336/Gau-34685.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141336/" 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/ CONF2 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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4046 1.3901 1.4185 1.4639 1.7102 1.3759 0.9652 1.0752 0.9849 0.9658 0.9656 0.9649 1.0412 1.0401 1.4666 1.0379 0.9692 1.4788 1.4759 0.9654 0.9652 0.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 109.53 108.2538 111.8405 109.7002 111.2582 106.1506 115.7523 117.0333 112.9492 108.5487 106.7308 105.5783 108.5332 107.4958 108.1924 107.9173 106.8852 104.6284 108.6053 105.259 104.7441 107.9434 108.2753 104.7075 105.1635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 8 1 1 1 22 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.2046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.8743 179.0821 176.4906 177.027 179.787 187.1068 179.5812 178.5502 178.7769 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -70.987 48.4847 168.7913 -55.6295 71.5191 -178.4747 -51.3262 62.2348 -170.6167 -67.507 44.6552 24.9301 -91.109 -103.8758 140.0851 39.3728 -72.9131 -73.6826 174.0315 -6.3822 -117.4958 107.1706 -3.943 103.8184 -7.0304 -140.1352 109.016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 670.9458971689 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= 1.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 47 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00307 0.00378 0.00510 0.00681 0.01309 0.01957 0.02294 0.02373 0.02861 0.03016 0.03627 0.03714 0.03895 0.04528 0.04733 0.04969 0.05581 0.06007 0.06111 0.06575 0.06775 0.07467 0.08161 0.08431 0.09086 0.09823 0.10920 0.11243 0.11325 0.12555 0.12838 0.13219 0.14267 0.14983 0.15081 0.15948 0.16298 0.16506 0.17133 0.18365 0.23049 0.26246 0.31659 0.36753 0.37831 0.39377 0.40436 0.41723 0.43462 0.45859 0.48664 0.50716 0.53642 0.54295 0.54361 0.54479 0.54517 0.54934 0.55754 0.59528 0.99259 1.05200 -2.67226074e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.71994 2.67288 2.68487 2.73197 3.41961 2.73818 1.82558 1.98805 1.85680 1.83865 1.83889 1.82706 1.95741 1.95873 2.84846 1.95792 1.83445 2.84253 2.84968 1.82720 1.82722 1.83793 1.87735 1.88059 1.95216 1.91850 1.95414 1.87991 2.04871 2.00179 1.96514 1.93197 1.82626 1.82690 1.86360 1.83481 1.90224 1.89828 1.75679 1.84665 1.95089 1.75957 1.84558 1.94729 1.95196 1.84588 1.78076 3.02704 2.79302 2.98795 2.97143 2.99551 3.13781 3.42930 3.10282 3.10365 3.11329 -1.08489 0.95607 3.08945 -1.07034 1.15983 3.10418 -0.94883 0.99299 -3.06003 -0.94255 0.93110 0.44439 -1.56855 -1.77362 2.49662 0.51261 -1.42265 -1.37929 2.96864 -0.63891 -2.57412 1.25796 -0.67724 2.06927 0.12934 -2.21106 2.13220 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00001 0.00026 -0.00008 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00005 -0.00009 -0.00005 0.00000 0.00014 0.00015 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00000 -0.00003 -0.00001 0.00003 -0.00007 0.00004 -0.00002 0.00011 0.00005 0.00002 0.00001 -0.00009 0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00003 -0.00000 -0.00008 0.00006 -0.00024 0.00006 -0.00002 0.00001 -0.00004 -0.00005 0.00008 -0.00004 0.00010 -0.00027 -0.00027 -0.00029 0.00010 0.00002 0.00012 0.00004 0.00010 0.00002 0.00022 0.00032 -0.00009 -0.00016 -0.00007 -0.00015 0.00008 0.00010 0.00004 0.00006 -0.00018 -0.00015 -0.00012 -0.00009 0.00011 0.00015 0.00017 0.00021 -0.00001 -0.00002 0.00001 0.00002 0.00024 -0.00005 0.00000 0.00004 -0.00001 0.00000 0.00004 -0.00000 0.00002 -0.00000 -0.00001 -0.00004 -0.00000 0.00016 0.00007 0.00001 0.00001 0.00000 0.00002 0.00004 -0.00007 -0.00004 0.00003 0.00003 0.00015 0.00001 -0.00006 -0.00001 0.00000 0.00004 -0.00017 -0.00004 0.00001 -0.00001 0.00010 -0.00003 0.00007 0.00001 -0.00000 -0.00007 -0.00008 0.00001 -0.00002 0.00002 -0.00014 0.00002 0.00001 0.00003 0.00010 0.00017 -0.00010 0.00008 -0.00014 0.00008 0.00010 0.00013 0.00007 0.00001 0.00007 0.00001 0.00009 0.00003 0.00009 -0.00010 0.00001 0.00005 0.00007 0.00011 0.00018 0.00013 0.00019 0.00014 -0.00010 -0.00010 -0.00012 -0.00012 -0.00008 -0.00007 -0.00010 -0.00009 -0.00000 -0.00002 -0.00002 0.00003 0.00050 -0.00012 0.00000 0.00005 -0.00002 0.00000 0.00002 -0.00000 0.00004 -0.00005 -0.00010 -0.00008 -0.00000 0.00030 0.00021 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00013 -0.00000 -0.00003 -0.00008 0.00004 0.00002 -0.00005 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00009 0.00002 -0.00001 -0.00012 -0.00006 0.00001 -0.00009 0.00008 -0.00039 0.00007 -0.00001 0.00004 0.00006 0.00012 -0.00001 0.00004 -0.00004 -0.00019 -0.00016 -0.00016 0.00016 0.00003 0.00019 0.00005 0.00019 0.00005 0.00031 0.00022 -0.00008 -0.00011 -0.00000 -0.00003 0.00026 0.00023 0.00023 0.00020 -0.00027 -0.00025 -0.00023 -0.00021 0.00003 0.00008 0.00007 0.00012 2.71993 2.67286 2.68485 2.73201 3.42011 2.73806 1.82559 1.98811 1.85678 1.83865 1.83891 1.82706 1.95744 1.95868 2.84837 1.95784 1.83445 2.84283 2.84989 1.82720 1.82722 1.83793 1.87736 1.88062 1.95211 1.91849 1.95414 1.87993 2.04884 2.00179 1.96511 1.93189 1.82629 1.82692 1.86354 1.83482 1.90227 1.89829 1.75680 1.84664 1.95098 1.75959 1.84557 1.94717 1.95191 1.84589 1.78067 3.02712 2.79263 2.98802 2.97142 2.99555 3.13786 3.42942 3.10281 3.10369 3.11324 -1.08509 0.95591 3.08928 -1.07018 1.15985 3.10437 -0.94878 0.99318 -3.05998 -0.94225 0.93132 0.44431 -1.56866 -1.77362 2.49659 0.51287 -1.42242 -1.37907 2.96883 -0.63919 -2.57437 1.25773 -0.67746 2.06930 0.12942 -2.21099 2.13231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.001028 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.336123e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4393 1.4144 1.4208 1.4457 1.8096 1.449 0.9661 1.052 0.9826 0.973 0.9731 0.9668 1.0358 1.0365 1.5073 1.0361 0.9708 1.5042 1.508 0.9669 0.9669 0.9726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 107.5642 107.7499 111.8507 109.9218 111.9642 107.7109 117.3826 114.6942 112.5941 110.6935 104.6368 104.6734 106.7762 105.1268 108.9902 108.7634 100.6566 105.805 111.778 100.8159 105.7438 111.5712 111.8392 105.7611 102.03 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 22 8 1 1 1 22 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.4363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 160.0283 171.1968 170.2503 171.63 179.783 196.4844 177.7787 177.826 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -62.1599 54.7789 177.0123 -61.326 66.4531 177.8567 -54.3641 56.8941 -175.3267 -54.0044 53.348 25.4617 -89.8715 -101.621 143.0458 29.3703 -81.5116 -79.0277 170.0904 -36.6071 -147.486 72.0757 -38.8033 118.5606 7.4109 -126.6844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0205053984 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:-.7425,.483,.3519;-.5294,-.8024,.8764;-.2377,1.4335,1.2317;-.0645,.5738,-.8907;-2.1568,.7257,.0627;-2.7864,-.1675,-.7735;1.6427,.6259,-.8036;1.813,-1.5098,1.272;2.2753,2.9813,1.1478;-2.4247,-3.6061,-.5724;2.5941,.6121,-.5492;2.7914,1.519,-.0775;-3.2574,-.8897,-1.4159;-2.725,-1.7767,-1.3313;2.6849,-.1515,.1512;-3.1764,-.5795,-2.3305;3.0494,2.7927,.6024;3.0604,3.4973,-.0574;2.7332,-1.2506,1.1351;3.0125,-.88,1.9814;-1.9219,-3.0024,-1.1326;-1.1734,-2.7283,-.5876;-2.6915,.8295,.8595; 0.000000 1.404555 0.000000 1.390103 2.282671 0.000000 1.418461 2.287552 2.296477 0.000000 1.463868 2.376028 2.356037 2.304370 0.000000 2.422205 2.866895 3.616620 2.823469 1.375944 0.000000 2.654201 3.095275 2.886274 1.710199 3.898349 4.499680 0.000000 3.368742 2.478700 3.587497 3.541660 4.713738 5.209592 2.982949 0.000000 3.997758 4.717665 2.952570 3.927645 5.090142 6.263149 3.123503 4.516524 0.000000 4.517236 3.681370 5.782417 4.810797 4.386286 3.463435 5.874294 5.074913 8.273078 0.000000 3.458524 3.713434 3.444599 2.680669 4.791524 5.441257 0.984886 2.903283 2.931685 6.556080 0.000000 3.707583 4.162578 3.301000 3.116222 5.013416 5.868591 1.626178 3.457202 1.976347 7.329422 1.041180 0.000000 3.366603 3.564264 4.639586 3.551375 2.450871 1.075227 5.165535 5.772138 7.222743 2.963695 6.102949 6.646885 0.000000 3.445245 3.262503 4.802211 3.577338 2.920214 1.704216 5.012772 5.238484 7.334010 2.003213 5.883085 6.547120 1.037898 0.000000 3.491397 3.358813 3.495871 3.028297 4.921350 5.548875 1.613084 1.965022 3.312891 6.210191 1.040110 1.689473 6.189605 5.840055 0.000000 3.774680 4.164229 5.037642 3.617643 2.910384 1.657156 5.196974 6.223957 7.382384 3.579996 6.155621 6.715276 0.969197 1.623425 6.379435 0.000000 4.447021 5.080136 3.612243 4.104792 5.627547 6.686728 2.941217 4.526401 0.965567 8.502434 2.507712 1.466624 7.576896 7.613315 3.000751 7.663872 0.000000 4.869860 5.678592 4.098548 4.359639 5.908995 6.937468 3.288169 5.328653 1.528112 8.989502 2.963816 1.996602 7.810636 7.931536 3.674021 7.790105 0.965391 0.000000 3.962223 3.303434 4.004986 3.906281 5.382205 5.939809 2.910085 0.965771 4.256577 5.921865 2.515067 3.023991 6.521079 6.012644 1.475913 6.883628 4.090420 4.906286 0.000000 4.314332 3.711150 4.059358 4.453157 5.743016 6.459453 3.449688 1.529343 4.018433 6.596810 2.967397 3.169146 7.131161 6.685629 1.996944 7.548932 3.923195 4.829076 0.965237 0.000000 3.967710 3.288653 5.301306 4.037025 3.922016 2.985445 5.096960 4.686048 7.656456 0.964921 5.813668 6.616027 2.515372 1.478806 5.567612 2.979827 7.829886 8.259896 5.466353 6.208880 0.000000 3.373597 2.503499 4.637526 3.496528 3.649669 3.032172 4.384983 3.723100 6.892415 1.528557 5.035271 5.832701 2.899894 1.966263 4.698155 3.415755 7.051969 7.547552 4.518084 5.247712 0.965570 0.000000 2.043587 2.708787 2.554328 3.167000 0.965162 1.915637 4.646789 5.092406 5.420568 4.668631 5.474390 5.604956 2.907451 3.404801 5.510837 3.520877 6.072758 6.406418 5.816329 6.059432 4.386774 4.129957 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:.345,-.7368,.4429;.628,.5053,1.0344;-.7313,-1.3275,1.0948;.0163,-.5157,-.9191;1.5136,-1.6184,.4419;2.6602,-1.1363,-.1465;-1.4905,.2402,-1.2066;-1.1476,2.2341,.9855;-3.574,-1.5167,.3195;3.8799,2.0726,.3126;-2.3593,.7021,-1.1625;-3.0558,.0001,-.8367;3.5467,-.7281,-.5977;3.4775,.3059,-.5418;-2.2525,1.4284,-.4257;3.5513,-.9765,-1.5345;-4.0217,-.9944,-.3581;-4.1983,-1.6204,-1.0714;-2.0224,2.4349,.6289;-2.6317,2.2502,1.3544;3.3047,1.7677,-.3997;2.4091,1.8842,-.0583;1.7356,-1.9501,1.3207; 1.2236134 0.4723535 0.4023633 -24.65684 -24.64499 -24.64410 -19.18648 -19.18607 -19.16029 -19.15926 -19.15888 -19.13687 -6.85877 -1.20897 -1.16617 -1.15829 -1.09204 -1.08986 -1.05072 -1.04675 -1.04336 -1.02184 -0.59696 -0.58650 -0.58441 -0.58249 -0.57239 -0.55912 -0.55882 -0.55819 -0.53524 -0.50896 -0.50583 -0.45631 -0.45073 -0.43058 -0.42812 -0.42324 -0.42168 -0.41387 -0.40741 -0.39689 -0.39412 -0.37522 -0.36871 -0.35655 -0.35486 -0.35269 -0.33664 -0.01204 0.00716 0.01726 0.02808 0.05255 0.06969 0.08018 0.09283 0.10201 0.11297 0.12127 0.12636 0.13181 0.13775 0.14317 0.14841 0.15345 0.15677 0.16665 0.17122 0.17514 0.18558 0.18760 0.19076 0.19695 0.20126 0.20629 0.21531 0.21982 0.22811 0.23292 0.24884 0.25547 0.26238 0.26678 0.27383 0.27896 0.28811 0.29361 0.29713 0.30841 0.32905 0.33640 0.33657 0.34034 0.34538 0.35173 0.36787 0.37716 0.40573 0.41931 0.43501 0.44243 0.45302 0.48151 0.48279 0.49054 0.49642 0.50023 0.50732 0.51723 0.52664 0.52852 0.54130 0.56371 0.56526 0.57688 0.60191 0.60778 0.63081 0.64107 0.65679 0.66710 0.74558 0.87636 0.91259 0.92099 0.92697 0.92802 0.94861 0.96744 0.96853 0.98756 0.99516 1.00180 1.00689 1.02374 1.02501 1.03616 1.04722 1.05775 1.07799 1.09337 1.13784 1.16587 1.18387 1.21381 1.22929 1.23427 1.25752 1.27470 1.29501 1.31310 1.31931 1.33515 1.34761 1.37091 1.37500 1.38949 1.41425 1.42486 1.42822 1.43919 1.44757 1.45379 1.46702 1.48686 1.49279 1.51229 1.53333 1.55987 1.57473 1.58887 1.60054 1.62722 1.63347 1.64320 1.65135 1.67950 1.68479 1.72542 1.74442 1.80134 1.82157 1.83661 1.86476 1.90772 1.94947 1.95550 1.97167 1.98836 1.99391 2.00857 2.02200 2.02850 2.07294 2.08191 2.15948 2.19394 2.23356 2.25285 2.30772 2.31571 2.34325 2.35573 2.40359 2.48174 2.56849 2.57515 2.58699 2.59665 2.60321 2.63645 2.65587 2.68836 2.73676 2.76947 2.78708 2.82542 2.86633 3.09236 3.11431 3.12731 3.13359 3.15728 3.15795 3.17742 3.18766 3.24972 3.26272 3.27049 3.28175 3.28419 3.29147 3.29880 3.30402 3.47741 3.48187 3.50375 3.62925 3.67588 3.67907 3.77127 3.79456 3.80193 3.81118 3.82537 3.82882 3.83424 3.84645 3.85638 3.86414 3.86964 3.87618 3.88732 3.91298 3.91560 3.96075 3.97892 4.09840 4.23715 4.25987 4.38167 4.65145 4.66117 4.93340 4.94672 4.96020 5.00813 5.10134 5.14381 5.25188 5.32253 5.35677 5.38964 5.52311 5.57812 5.58437 5.58799 5.68196 5.69845 5.79386 5.84932 6.29954 6.30668 6.37500 6.42113 6.43455 6.47320 6.55039 6.58378 6.62879 14.56102 49.84048 49.84669 49.86776 49.88262 49.89722 49.93242 66.82387 66.84319 66.84558 1-A. 1.3423 0.3899 0.3272 1.4356 -4.1855 -48.2724 -51.5313 8.6745 0.1127 10.5596 30.4776 -13.6094 -16.8682 8.6745 0.1127 10.5596 30.4278 -9.4793 0.5472 -1.5734 -21.2934 -11.3171 3.0191 -7.6829 17.7719 -9.2843 -1579.5221 -698.4709 -246.6617 218.0662 29.6719 89.1584 38.4975 -27.3068 28.4846 -282.9672 -273.2699 -124.5427 144.5512 29.8935 -30.2809 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:-.6926,.7203,.2271;-.3829,-.5141,.8994;-.1392,1.7735,.9921;-.0816,.6804,-1.055;-2.1156,.8841,.0313;-2.7356,-.1382,-.7873;1.7232,.5639,-1.1136;1.3494,-1.307,1.0683;1.6375,2.4745,1.0456;-1.693,-3.4437,-.2761;2.6184,.493,-.7147;2.6973,1.3227,-.0996;-3.1019,-.9557,-1.339;-2.4316,-1.7251,-1.1595;2.5644,-.3355,-.094;-3.0783,-.7351,-2.284;2.5953,2.469,.8739;2.7921,3.3164,.4521;2.2641,-1.5084,.8048;2.785,-1.4751,1.6188;-1.3406,-2.6714,-.739;-.8699,-2.1516,-.0651;-2.5947,.9923,.8631; 0.000000 1.439328 0.000000 1.414427 2.302387 0.000000 1.420771 2.310219 2.321350 0.000000 1.445698 2.389693 2.370716 2.314810 0.000000 2.437190 2.919130 3.682667 2.790186 1.448982 0.000000 2.767332 3.106404 3.060356 1.809580 4.018670 4.525512 0.000000 2.997951 1.912657 3.422171 3.241363 4.228795 4.636487 2.898403 0.000000 3.029240 3.610427 1.910724 3.253688 4.200435 5.413808 2.884445 3.792573 0.000000 4.311947 3.417658 5.589380 4.495710 4.359173 3.503501 5.332211 3.953383 6.918377 0.000000 3.449812 3.553455 3.486696 2.727835 4.808306 5.391525 0.982577 2.833618 2.826172 5.854723 0.000000 3.458450 3.722805 3.072583 3.007934 4.834585 5.667725 1.597727 3.177440 1.939456 6.482589 1.035815 0.000000 3.326593 3.549351 4.653995 3.446648 2.497013 1.052033 5.063748 5.072744 6.317736 3.050352 5.933788 6.352740 0.000000 3.305554 3.146801 4.703638 3.364461 2.885387 1.658051 4.743817 4.408405 6.249489 2.068677 5.533515 6.059491 1.036088 0.000000 3.438891 3.115370 3.596790 2.992828 4.837909 5.348787 1.598683 1.941995 3.170810 5.274464 1.036515 1.663445 5.834507 5.293981 0.000000 3.757049 4.177050 5.065972 3.534694 2.984806 1.647355 5.109960 5.583015 6.605004 3.645157 6.035147 6.508704 0.970750 1.631832 6.065946 0.000000 3.779703 4.215325 2.824014 3.753028 5.041227 6.162372 2.887886 3.980969 0.973099 7.393997 2.535458 1.507343 7.005889 6.855206 2.966927 7.240679 0.000000 4.351281 4.995400 3.356351 4.180688 5.493533 6.635199 3.342218 4.882390 1.547376 8.145293 3.059963 2.070863 7.496530 7.436462 3.699524 7.639528 0.966911 0.000000 3.747435 2.829200 4.072072 3.708444 5.050171 5.423063 2.875273 0.972971 4.039113 4.535713 2.537702 3.003437 5.804780 5.094627 1.507983 6.219358 3.991740 4.866469 0.000000 4.341688 3.387737 4.415496 4.473564 5.665821 6.168763 3.570753 1.546657 4.152652 5.245848 3.057089 3.284461 6.608603 5.915595 2.069085 7.082210 4.018225 4.931505 0.966921 0.000000 3.585709 2.873226 4.919073 3.594431 3.719614 2.892336 4.471547 3.516307 6.207626 0.966841 5.068326 5.715460 2.530973 1.504200 4.595885 3.025903 6.672063 7.372440 4.090265 4.900139 0.000000 2.892161 1.961796 4.130078 3.101838 3.282702 2.838319 3.898356 2.631238 5.377849 1.546466 4.425348 4.979596 2.834529 1.954069 3.885061 3.436116 5.851370 6.601290 3.315515 4.080648 0.972590 0.000000 2.023975 2.676323 2.579943 3.176772 0.966057 2.005519 4.768166 4.570041 4.487879 4.667892 5.469451 5.388962 2.983528 3.391481 5.412545 3.622513 5.395929 5.881145 5.464914 5.966598 4.190810 3.704163 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:.2632,-.8967,.2684;.3937,.3095,1.0427;-.8659,-1.5961,.7548;.0539,-.5215,-1.0859;1.4624,-1.7024,.3212;2.6476,-1.0594,-.2093;-1.4364,.4327,-1.4643;-.7833,1.8164,.9972;-2.7254,-1.3805,.3717;3.1143,2.3238,.5721;-2.2696,.8999,-1.2344;-2.8542,.1804,-.7722;3.4596,-.4884,-.5577;3.1854,.4977,-.3973;-1.9959,1.5793,-.501;3.561,-.633,-1.5123;-3.5087,-.918,.0261;-3.9606,-1.5552,-.5438;-1.42,2.4351,.599;-2.0743,2.6173,1.2872;2.5716,1.8279,-.0558;1.7747,1.5634,.435;1.6325,-2.0574,1.2034; 1.1970206 0.5937204 0.4725411 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. 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= 1.88D-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 5.28098924e-01 1.53402855e-01 1.28732928e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.008290251 -0.000264705 -0.001537897 0.002299178 -0.008463408 0.002902407 0.003909591 0.006417044 0.006139382 0.004317468 0.000655541 -0.008271559 -0.002092091 0.001238583 0.000198205 0.001143868 0.000228946 0.000740812 0.000065387 -0.000026951 -0.000021622 -0.004028836 -0.001105865 0.000192447 -0.001766893 0.000463049 0.002359011 -0.001574725 -0.002708028 0.000921363 -0.000365775 -0.000594111 -0.000400937 -0.000413393 -0.002400075 -0.001006863 -0.000732708 -0.001053004 -0.002013090 -0.001369329 0.002116466 0.000239503 0.000358665 0.002019489 -0.001868734 -0.000437412 -0.000026960 -0.001110099 0.000996733 0.000522851 0.000521038 0.001090338 0.002165250 -0.001562807 0.001115916 -0.001217156 -0.000445773 0.001655193 0.000571173 0.002252740 0.000201298 -0.000589689 -0.001591233 0.003321170 0.001708894 0.002145639 0.000596607 0.000342664 0.001218066 0.008463408 0.002571441 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018743657463 -784.018744517071 -0.000000859608 -784.018744505341 0.000000011730 -784.018744535608 -0.000000030268 -784.018744535672 -0.000000000064 -784.018744535744 -0.000000000072 -784.018744536 6 7.814118300558e+02 -3.239114845070e+03 9.764237239986e+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) PT17277.500S Wed Jun 28 13:38:03 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 0.990092 -0.460122 -0.431141 -0.454979 -0.815259 0.579227 0.386538 0.340456 0.339629 0.338362 -0.676603 0.560965 -0.638409 0.538897 0.537316 0.361586 -0.619428 0.338805 -0.607868 0.330740 -0.622010 0.343298 0.339909 1.00000 -24.65969 -24.65852 -24.65554 -19.19704 -19.19562 -19.15431 -19.15314 -19.15307 -19.13977 -6.87082 -1.21233 -1.17038 -1.16721 -1.09973 -1.09844 -1.04196 -1.04103 -1.03711 -1.02565 -0.59910 -0.59697 -0.58539 -0.58464 -0.57852 -0.56133 -0.55763 -0.55555 -0.53900 -0.51356 -0.50883 -0.45767 -0.45240 -0.43709 -0.43250 -0.42651 -0.41846 -0.41595 -0.41052 -0.40129 -0.39932 -0.38492 -0.37727 -0.35357 -0.35142 -0.34937 -0.34117 -0.01075 0.01209 0.01950 0.02855 0.05872 0.07155 0.08239 0.09156 0.10628 0.11623 0.12369 0.13024 0.13564 0.13954 0.14540 0.15026 0.15770 0.16346 0.17042 0.17492 0.17968 0.18205 0.18717 0.19766 0.20742 0.20932 0.21577 0.21906 0.22191 0.23913 0.24757 0.25181 0.25824 0.26669 0.26781 0.27843 0.28098 0.28734 0.28990 0.30605 0.30752 0.32635 0.33498 0.33954 0.34160 0.35591 0.35701 0.36572 0.38451 0.41493 0.42546 0.45811 0.46513 0.47574 0.48020 0.48876 0.49370 0.49712 0.50227 0.50984 0.52362 0.52739 0.53209 0.54226 0.55495 0.56196 0.59477 0.60559 0.61544 0.63389 0.65722 0.66931 0.67575 0.76412 0.88554 0.91595 0.92529 0.94032 0.94520 0.95906 0.97233 0.97946 0.99255 1.00574 1.00941 1.02007 1.03688 1.05199 1.05445 1.06590 1.07638 1.09315 1.09790 1.16730 1.18168 1.18732 1.21505 1.22435 1.23965 1.26438 1.29305 1.29821 1.30415 1.32386 1.33380 1.35608 1.36036 1.38076 1.38655 1.40477 1.42022 1.42302 1.42497 1.43271 1.44319 1.47018 1.47282 1.48759 1.51340 1.54727 1.56107 1.57927 1.59629 1.60277 1.61614 1.62432 1.64146 1.65003 1.70281 1.71595 1.72690 1.75242 1.79451 1.81133 1.82770 1.86106 1.92744 1.94487 1.98249 1.99643 1.99796 2.00147 2.03494 2.04624 2.10355 2.13993 2.16968 2.19355 2.20476 2.21765 2.26229 2.29156 2.33620 2.35998 2.38224 2.41714 2.42905 2.56410 2.58265 2.60474 2.62422 2.65860 2.67659 2.69892 2.71049 2.73636 2.77074 2.78584 2.80369 2.87061 3.10355 3.11104 3.11284 3.12582 3.13134 3.13385 3.16181 3.19956 3.20943 3.25613 3.26102 3.27705 3.28295 3.29620 3.31678 3.32343 3.45713 3.47444 3.50919 3.64820 3.68135 3.69001 3.76692 3.79060 3.79811 3.80385 3.81713 3.82304 3.83350 3.84179 3.84718 3.85411 3.86126 3.88279 3.89459 3.91059 3.91256 3.93917 3.95946 4.08218 4.20286 4.22497 4.35860 4.64154 4.66028 4.94846 4.95462 4.96154 5.01289 5.09650 5.15843 5.25245 5.33223 5.34971 5.38171 5.52043 5.59205 5.60347 5.61479 5.63723 5.65888 5.71921 5.76329 6.29736 6.33190 6.38749 6.43240 6.48739 6.50175 6.59572 6.60519 6.63577 14.53476 49.83125 49.84106 49.87381 49.87892 49.89782 49.94159 66.82000 66.83635 66.84475 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 1.065666 -0.500531 -0.476604 -0.458786 -0.766936 0.550315 0.371335 0.333703 0.360775 0.346682 -0.564233 0.505525 -0.577908 0.522950 0.512965 0.368588 -0.660978 0.345243 -0.635026 0.336077 -0.650955 0.341048 0.331085 1.00000 1.06991905e+00 4.92812180e-01 1.33862768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7195 1.2526 0.3402 3.0133 -12.2887 -50.1735 -51.2142 3.1076 0.9872 9.2817 25.6034 -12.2814 -13.3221 3.1076 0.9872 9.2817 33.8148 0.2055 0.3181 -4.4919 -4.1820 -29.1815 15.8137 0.5087 25.7659 -9.7062 -1217.7183 -720.4288 -223.8813 143.2693 -2.5458 33.9404 44.9446 -32.9980 18.9840 -223.0976 -229.4182 -126.2030 106.3366 21.4906 -24.0013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0187445 5.051E-9 1.457E-5 8.9304322,0.2321015,-9.1625337,12.9817956,8.2675134,-2.5790644 C01 [X(B1F3H13O6)] -0.7158568 -0.9345651 -0.140168 -0.000000017 -0.000003108 0.000008289 -0.000001679 0.000002902 0.000003405 0.000009185 0.000001600 -0.000004665 -0.000010564 0.000004050 0.000002859 -0.000008178 -0.000012421 0.000009369 0.000002524 0.000008998 0.000039161 0.000004310 0.000001358 -0.000020694 0.000008263 0.000002964 -0.000010668 -0.000011328 0.000010090 -0.000007769 -0.000002146 -0.000001807 0.000018898 -0.000015096 -0.000009966 -0.000037850 0.000000953 0.000008138 -0.000011202 -0.000007547 -0.000025614 0.000019023 -0.000027240 0.000013045 0.000021043 0.000011025 0.000017529 -0.000008786 -0.000015801 -0.000008875 0.000026708 0.000017429 -0.000012306 -0.000034113 -0.000002841 0.000012803 -0.000025805 -0.000001449 -0.000004448 -0.000017065 0.000022573 0.000010163 -0.000019424 0.000016301 -0.000012149 0.000017708 0.000004101 0.000000579 0.000009827 0.000007221 -0.000003526 0.000021752 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:-.6926,.7203,.2271;-.3829,-.5141,.8994;-.1392,1.7735,.9921;-.0816,.6804,-1.055;-2.1156,.8841,.0313;-2.7356,-.1382,-.7873;1.7232,.5639,-1.1136;1.3494,-1.307,1.0683;1.6375,2.4745,1.0456;-1.693,-3.4437,-.2761;2.6184,.493,-.7147;2.6973,1.3227,-.0996;-3.1019,-.9557,-1.339;-2.4316,-1.7251,-1.1595;2.5644,-.3355,-.094;-3.0783,-.7351,-2.284;2.5953,2.469,.8739;2.7921,3.3164,.4521;2.2641,-1.5084,.8048;2.785,-1.4751,1.6188;-1.3406,-2.6714,-.739;-.8699,-2.1516,-.0651;-2.5947,.9923,.8631; Gaussian 16 GINC-PIMPOLLAR LAMSABHI Optimization basicity/ CONF2 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:-.6926,.7203,.2271;-.3829,-.5141,.8994;-.1392,1.7735,.9921;-.0816,.6804,-1.055;-2.1156,.8841,.0313;-2.7356,-.1382,-.7873;1.7232,.5639,-1.1136;1.3494,-1.307,1.0683;1.6375,2.4745,1.0456;-1.693,-3.4437,-.2761;2.6184,.493,-.7147;2.6973,1.3227,-.0996;-3.1019,-.9557,-1.339;-2.4316,-1.7251,-1.1595;2.5644,-.3355,-.094;-3.0783,-.7351,-2.284;2.5953,2.469,.8739;2.7921,3.3164,.4521;2.2641,-1.5084,.8048;2.785,-1.4751,1.6188;-1.3406,-2.6714,-.739;-.8699,-2.1516,-.0651;-2.5947,.9923,.8631; Optimization basicity/ CONF2 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/CONF2/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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4393 1.4144 1.4208 1.4457 1.8096 1.449 0.9661 1.052 0.9826 0.973 0.9731 0.9668 1.0358 1.0365 1.5073 1.0361 0.9708 1.5042 1.508 0.9669 0.9669 0.9726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 107.5642 107.7499 111.8507 109.9218 111.9642 107.7109 117.3826 114.6942 112.5941 110.6935 104.6368 104.6734 106.7762 105.1268 108.9902 108.7634 100.6566 105.805 111.778 100.8159 105.7438 111.5712 111.8392 105.7611 102.03 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 8 1 1 1 22 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.4363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 160.0283 171.1968 170.2503 171.63 179.783 196.4844 177.7787 177.826 178.3782 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -62.1599 54.7789 177.0123 -61.326 66.4531 177.8567 -54.3641 56.8941 -175.3267 -54.0044 53.348 25.4617 -89.8715 -101.621 143.0458 29.3703 -81.5116 -79.0277 170.0904 -36.6071 -147.486 72.0757 -38.8033 118.5606 7.4109 -126.6844 122.1658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00154 0.00218 0.00250 0.00370 0.00599 0.00715 0.00907 0.00968 0.01162 0.01618 0.01887 0.02088 0.02192 0.02226 0.02469 0.02530 0.02803 0.02890 0.03269 0.03465 0.03770 0.04142 0.04284 0.04501 0.04545 0.04758 0.05055 0.05330 0.05469 0.06282 0.06815 0.07478 0.08108 0.08438 0.08567 0.09001 0.09105 0.09767 0.10644 0.13695 0.15302 0.18512 0.22780 0.26870 0.27929 0.30739 0.33338 0.34157 0.34906 0.38427 0.42956 0.44711 0.48783 0.49435 0.49874 0.50832 0.52139 0.52152 0.52298 0.52337 0.56837 0.82969 Angle between quadratic step and forces= 68.93 degrees. 1 2 3 0.00250324 0.00000245 0.00000000 0.00000129 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.71994 2.67288 2.68487 2.73197 3.41961 2.73818 1.82558 1.98805 1.85680 1.83865 1.83889 1.82706 1.95741 1.95873 2.84846 1.95792 1.83445 2.84253 2.84968 1.82720 1.82722 1.83793 1.87735 1.88059 1.95216 1.91850 1.95414 1.87991 2.04871 2.00179 1.96514 1.93197 1.82626 1.82690 1.86360 1.83481 1.90224 1.89828 1.75679 1.84665 1.95089 1.75957 1.84558 1.94729 1.95196 1.84588 1.78076 3.02704 2.79302 2.98795 2.97143 2.99551 3.13781 3.42930 3.10282 3.10365 3.11329 -1.08489 0.95607 3.08945 -1.07034 1.15983 3.10418 -0.94883 0.99299 -3.06003 -0.94255 0.93110 0.44439 -1.56855 -1.77362 2.49662 0.51261 -1.42265 -1.37929 2.96864 -0.63891 -2.57412 1.25796 -0.67724 2.06927 0.12934 -2.21106 2.13220 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 -0.00017 0.00019 0.00236 -0.00159 0.00002 0.00057 -0.00009 0.00001 0.00005 0.00000 0.00019 -0.00001 -0.00059 -0.00047 -0.00000 0.00165 0.00008 0.00001 0.00001 -0.00004 0.00005 0.00018 -0.00017 -0.00001 -0.00015 0.00011 0.00074 0.00011 -0.00006 -0.00030 0.00008 -0.00003 -0.00020 0.00013 0.00000 -0.00006 0.00052 -0.00003 0.00024 0.00007 0.00002 -0.00047 -0.00048 -0.00003 -0.00023 0.00069 -0.00164 0.00022 0.00002 0.00006 0.00012 0.00053 -0.00026 -0.00025 0.00003 -0.00038 -0.00022 -0.00034 0.00103 0.00065 0.00119 0.00081 0.00123 0.00084 0.00129 0.00093 0.00084 0.00073 0.00092 0.00081 0.00075 0.00037 0.00078 0.00040 -0.00136 -0.00129 -0.00134 -0.00127 -0.00151 -0.00115 -0.00144 -0.00108 -0.00010 0.00000 -0.00017 0.00019 0.00236 -0.00159 0.00002 0.00057 -0.00009 0.00001 0.00005 0.00000 0.00019 -0.00001 -0.00059 -0.00047 -0.00000 0.00165 0.00008 0.00001 0.00001 -0.00004 0.00005 0.00018 -0.00017 -0.00001 -0.00015 0.00011 0.00074 0.00011 -0.00006 -0.00030 0.00008 -0.00003 -0.00020 0.00013 0.00000 -0.00006 0.00052 -0.00003 0.00024 0.00007 0.00002 -0.00047 -0.00049 -0.00003 -0.00023 0.00069 -0.00164 0.00022 0.00002 0.00006 0.00012 0.00053 -0.00026 -0.00025 0.00003 -0.00038 -0.00022 -0.00034 0.00103 0.00065 0.00119 0.00081 0.00123 0.00084 0.00129 0.00093 0.00084 0.00073 0.00092 0.00081 0.00075 0.00037 0.00078 0.00040 -0.00136 -0.00129 -0.00134 -0.00127 -0.00151 -0.00115 -0.00144 -0.00108 2.71984 2.67288 2.68470 2.73216 3.42197 2.73659 1.82560 1.98862 1.85671 1.83866 1.83894 1.82706 1.95759 1.95872 2.84787 1.95745 1.83445 2.84417 2.84975 1.82721 1.82722 1.83789 1.87740 1.88077 1.95199 1.91849 1.95400 1.88002 2.04945 2.00190 1.96508 1.93167 1.82634 1.82687 1.86340 1.83494 1.90224 1.89822 1.75731 1.84661 1.95114 1.75964 1.84560 1.94681 1.95148 1.84585 1.78053 3.02773 2.79138 2.98816 2.97145 2.99557 3.13793 3.42983 3.10257 3.10340 3.11332 -1.08527 0.95585 3.08911 -1.06931 1.16048 3.10538 -0.94802 0.99422 -3.05918 -0.94126 0.93203 0.44523 -1.56782 -1.77270 2.49743 0.51336 -1.42227 -1.37851 2.96904 -0.64028 -2.57541 1.25662 -0.67852 2.06777 0.12820 -2.21250 2.13111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.008547 0.002503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.029560e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 697.2726013117 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) -0.0226834536 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.439328 0.000000 1.414427 2.302387 0.000000 1.420771 2.310219 2.321350 0.000000 1.445698 2.389693 2.370716 2.314810 0.000000 2.437190 2.919130 3.682667 2.790186 1.448982 0.000000 2.767332 3.106404 3.060356 1.809580 4.018670 4.525512 0.000000 2.997951 1.912657 3.422171 3.241363 4.228795 4.636487 2.898403 0.000000 3.029240 3.610427 1.910724 3.253688 4.200435 5.413808 2.884445 3.792573 0.000000 4.311947 3.417658 5.589380 4.495710 4.359173 3.503501 5.332211 3.953383 6.918377 0.000000 3.449812 3.553455 3.486696 2.727835 4.808306 5.391525 0.982577 2.833618 2.826172 5.854723 0.000000 3.458450 3.722805 3.072583 3.007934 4.834585 5.667725 1.597727 3.177440 1.939456 6.482589 1.035815 0.000000 3.326593 3.549351 4.653995 3.446648 2.497013 1.052033 5.063748 5.072744 6.317736 3.050352 5.933788 6.352740 0.000000 3.305554 3.146801 4.703638 3.364461 2.885387 1.658051 4.743817 4.408405 6.249489 2.068677 5.533515 6.059491 1.036088 0.000000 3.438891 3.115370 3.596790 2.992828 4.837909 5.348787 1.598683 1.941995 3.170810 5.274464 1.036515 1.663445 5.834507 5.293981 0.000000 3.757049 4.177050 5.065972 3.534694 2.984806 1.647355 5.109960 5.583015 6.605004 3.645157 6.035147 6.508704 0.970750 1.631832 6.065946 0.000000 3.779703 4.215325 2.824014 3.753028 5.041227 6.162372 2.887886 3.980969 0.973099 7.393997 2.535458 1.507343 7.005889 6.855206 2.966927 7.240679 0.000000 4.351281 4.995400 3.356351 4.180688 5.493533 6.635199 3.342218 4.882390 1.547376 8.145293 3.059963 2.070863 7.496530 7.436462 3.699524 7.639528 0.966911 0.000000 3.747435 2.829200 4.072072 3.708444 5.050171 5.423063 2.875273 0.972971 4.039113 4.535713 2.537702 3.003437 5.804780 5.094627 1.507983 6.219358 3.991740 4.866469 0.000000 4.341688 3.387737 4.415496 4.473564 5.665821 6.168763 3.570753 1.546657 4.152652 5.245848 3.057089 3.284461 6.608603 5.915595 2.069085 7.082210 4.018225 4.931505 0.966921 0.000000 3.585709 2.873226 4.919073 3.594431 3.719614 2.892336 4.471547 3.516307 6.207626 0.966841 5.068326 5.715460 2.530973 1.504200 4.595885 3.025903 6.672063 7.372440 4.090265 4.900139 0.000000 2.892161 1.961796 4.130078 3.101838 3.282702 2.838319 3.898356 2.631238 5.377849 1.546466 4.425348 4.979596 2.834529 1.954069 3.885061 3.436116 5.851370 6.601290 3.315515 4.080648 0.972590 0.000000 2.023975 2.676323 2.579943 3.176772 0.966057 2.005519 4.768166 4.570041 4.487879 4.667892 5.469451 5.388962 2.983528 3.391481 5.412545 3.622513 5.395929 5.881145 5.464914 5.966598 4.190810 3.704163 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:.2632,-.8967,.2684;.3937,.3095,1.0427;-.8659,-1.5961,.7548;.0539,-.5215,-1.0859;1.4624,-1.7024,.3212;2.6476,-1.0594,-.2093;-1.4364,.4327,-1.4643;-.7833,1.8164,.9972;-2.7254,-1.3805,.3717;3.1143,2.3238,.5721;-2.2696,.8999,-1.2344;-2.8542,.1804,-.7722;3.4596,-.4884,-.5577;3.1854,.4977,-.3973;-1.9959,1.5793,-.501;3.561,-.633,-1.5123;-3.5087,-.918,.0261;-3.9606,-1.5552,-.5438;-1.42,2.4351,.599;-2.0743,2.6173,1.2872;2.5716,1.8279,-.0558;1.7747,1.5634,.435;1.6325,-2.0574,1.2034; 1.1970206 0.5937204 0.4725411 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= 1.88D-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 -784.018744535722 -784.018744536 1 7.814118376252e+02 -3.239114856637e+03 9.764237279963e+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= 2.87D+01 9.22D-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= 1.84D+00 1.65D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.69D-02 1.48D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.02D-05 7.03D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.59D-08 2.15D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 9.04D-11 9.49D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 7.57D-14 2.94D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 7.82D-17 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.542 2.149 81.317 -1.734 0.957 74.616 76.342 1.776 76.315 -1.617 0.846 72.981 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3572.500S Wed Jun 28 13:45:34 2023 -24.65969 -24.65852 -24.65554 -19.19704 -19.19562 -19.15431 -19.15314 -19.15307 -19.13977 -6.87082 -1.21233 -1.17038 -1.16721 -1.09973 -1.09844 -1.04196 -1.04103 -1.03711 -1.02565 -0.59910 -0.59697 -0.58539 -0.58464 -0.57852 -0.56133 -0.55763 -0.55555 -0.53900 -0.51356 -0.50883 -0.45767 -0.45240 -0.43709 -0.43250 -0.42651 -0.41846 -0.41595 -0.41052 -0.40129 -0.39932 -0.38492 -0.37727 -0.35357 -0.35142 -0.34937 -0.34117 -0.01075 0.01209 0.01950 0.02855 0.05872 0.07155 0.08239 0.09156 0.10628 0.11623 0.12369 0.13024 0.13564 0.13954 0.14540 0.15026 0.15770 0.16346 0.17042 0.17492 0.17968 0.18205 0.18717 0.19766 0.20742 0.20932 0.21577 0.21906 0.22191 0.23913 0.24757 0.25181 0.25824 0.26669 0.26781 0.27843 0.28098 0.28734 0.28990 0.30605 0.30752 0.32635 0.33498 0.33954 0.34160 0.35591 0.35701 0.36572 0.38451 0.41493 0.42546 0.45811 0.46513 0.47574 0.48020 0.48876 0.49370 0.49712 0.50227 0.50984 0.52362 0.52739 0.53209 0.54226 0.55495 0.56196 0.59477 0.60559 0.61544 0.63389 0.65722 0.66931 0.67575 0.76412 0.88554 0.91595 0.92529 0.94032 0.94520 0.95906 0.97233 0.97946 0.99255 1.00574 1.00941 1.02007 1.03688 1.05199 1.05445 1.06590 1.07638 1.09315 1.09790 1.16730 1.18168 1.18732 1.21505 1.22435 1.23965 1.26438 1.29305 1.29821 1.30415 1.32386 1.33380 1.35608 1.36036 1.38076 1.38655 1.40477 1.42022 1.42302 1.42497 1.43271 1.44319 1.47018 1.47282 1.48759 1.51340 1.54727 1.56107 1.57927 1.59629 1.60277 1.61614 1.62432 1.64146 1.65003 1.70281 1.71595 1.72690 1.75242 1.79451 1.81133 1.82770 1.86106 1.92744 1.94487 1.98249 1.99643 1.99796 2.00147 2.03494 2.04624 2.10355 2.13993 2.16968 2.19355 2.20476 2.21765 2.26229 2.29156 2.33620 2.35998 2.38224 2.41714 2.42905 2.56410 2.58265 2.60474 2.62422 2.65860 2.67659 2.69892 2.71049 2.73636 2.77074 2.78584 2.80369 2.87061 3.10355 3.11104 3.11284 3.12582 3.13134 3.13385 3.16181 3.19956 3.20943 3.25613 3.26102 3.27705 3.28295 3.29620 3.31678 3.32343 3.45713 3.47444 3.50919 3.64820 3.68135 3.69001 3.76692 3.79060 3.79811 3.80385 3.81713 3.82304 3.83350 3.84179 3.84718 3.85411 3.86126 3.88279 3.89459 3.91059 3.91256 3.93917 3.95946 4.08218 4.20286 4.22497 4.35860 4.64154 4.66028 4.94846 4.95462 4.96154 5.01289 5.09650 5.15843 5.25245 5.33223 5.34971 5.38171 5.52043 5.59205 5.60347 5.61479 5.63723 5.65888 5.71921 5.76329 6.29736 6.33190 6.38749 6.43240 6.48739 6.50175 6.59572 6.60519 6.63577 14.53476 49.83125 49.84106 49.87381 49.87892 49.89782 49.94159 66.82000 66.83635 66.84475 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 1.065667 -0.500532 -0.476604 -0.458786 -0.766936 0.550315 0.371335 0.333703 0.360775 0.346682 -0.564233 0.505525 -0.577907 0.522950 0.512965 0.368588 -0.660978 0.345243 -0.635026 0.336077 -0.650955 0.341048 0.331085 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 1.065667 -0.500532 -0.476604 -0.458786 -0.435851 0.825592 0.863945 0.045040 0.034754 0.036775 1.00000 1.06991914e+00 4.92811431e-01 1.33862685e-01 8.05419245e+01 2.14875536e+00 8.13167000e+01 -1.73389681e+00 9.56751636e-01 7.46156613e+01 -20.9952 -7.7282 -0.0006 0.0005 0.0013 15.9001 23.8571 39.9929 52.2844 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 -784.0187445 1.924E-9 1.457E-5 0.1724918 0.190705 -783.8280395 -783.8270953 -783.8931862 8.9304318,0.2321021,-9.1625339,12.9817956,8.2675153,-2.579065 C01 [X(B1F3H13O6)] -0.7158572 -0.9345644 -0.140168 2.5101675 0.0360246 0.0788672 -0.0216767 2.3273498 0.0155734 0.030695 -0.0275284 2.1664018 -0.8254615 0.199535 -0.1196434 0.2044254 -1.2730067 0.2269961 -0.1339933 0.2481197 -0.7403471 -0.9188111 -0.3160826 -0.188905 -0.3096916 -1.0340128 -0.2975542 -0.1909644 -0.3096115 -0.7800321 -0.9765127 0.002206 0.2706782 0.023473 -0.5802913 -0.0167856 0.318219 0.0005506 -1.0994384 -1.5702724 -0.1137882 -0.215056 -0.0738117 -1.1258816 -0.2269377 -0.2172356 -0.2372375 -0.8767515 0.5987653 0.3877079 0.3109494 0.4352255 1.1448113 0.6415506 0.3448105 0.6485757 0.8733277 0.8421611 -0.0238907 0.0239172 -0.0323062 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-0.000037901 0.000000951 0.000008193 -0.000011154 -0.000007529 -0.000025642 0.000019007 -0.000027267 0.000013071 0.000021035 0.000011016 0.000017498 -0.000008750 -0.000015804 -0.000008880 0.000026720 0.000017430 -0.000012319 -0.000034123 -0.000002840 0.000012802 -0.000025805 -0.000001446 -0.000004458 -0.000017098 0.000022590 0.000010168 -0.000019404 0.000016313 -0.000012147 0.000017699 0.000004101 0.000000577 0.000009831 0.000007254 -0.000003529 0.000021714 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:-.6926,.7203,.2271;-.3829,-.5141,.8994;-.1392,1.7735,.9921;-.0816,.6804,-1.055;-2.1156,.8841,.0313;-2.7356,-.1382,-.7873;1.7232,.5639,-1.1136;1.3494,-1.307,1.0683;1.6375,2.4745,1.0456;-1.693,-3.4437,-.2761;2.6184,.493,-.7147;2.6973,1.3227,-.0996;-3.1019,-.9557,-1.339;-2.4316,-1.7251,-1.1595;2.5644,-.3355,-.094;-3.0783,-.7351,-2.284;2.5953,2.469,.8739;2.7921,3.3164,.4521;2.2641,-1.5084,.8048;2.785,-1.4751,1.6188;-1.3406,-2.6714,-.739;-.8699,-2.1516,-.0651;-2.5947,.9923,.8631; 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:-.6926,.7203,.2271;-.3829,-.5141,.8994;-.1392,1.7735,.9921;-.0816,.6804,-1.055;-2.1156,.8841,.0313;-2.7356,-.1382,-.7873;1.7232,.5639,-1.1136;1.3494,-1.307,1.0683;1.6375,2.4745,1.0456;-1.693,-3.4437,-.2761;2.6184,.493,-.7147;2.6973,1.3227,-.0996;-3.1019,-.9557,-1.339;-2.4316,-1.7251,-1.1595;2.5644,-.3355,-.094;-3.0783,-.7351,-2.284;2.5953,2.469,.8739;2.7921,3.3164,.4521;2.2641,-1.5084,.8048;2.785,-1.4751,1.6188;-1.3406,-2.6714,-.739;-.8699,-2.1516,-.0651;-2.5947,.9923,.8631; 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/ CONF2 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 46 697.2726013117 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) -0.0226834536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439328 0.000000 1.414427 2.302387 0.000000 1.420771 2.310219 2.321350 0.000000 1.445698 2.389693 2.370716 2.314810 0.000000 2.437190 2.919130 3.682667 2.790186 1.448982 0.000000 2.767332 3.106404 3.060356 1.809580 4.018670 4.525512 0.000000 2.997951 1.912657 3.422171 3.241363 4.228795 4.636487 2.898403 0.000000 3.029240 3.610427 1.910724 3.253688 4.200435 5.413808 2.884445 3.792573 0.000000 4.311947 3.417658 5.589380 4.495710 4.359173 3.503501 5.332211 3.953383 6.918377 0.000000 3.449812 3.553455 3.486696 2.727835 4.808306 5.391525 0.982577 2.833618 2.826172 5.854723 0.000000 3.458450 3.722805 3.072583 3.007934 4.834585 5.667725 1.597727 3.177440 1.939456 6.482589 1.035815 0.000000 3.326593 3.549351 4.653995 3.446648 2.497013 1.052033 5.063748 5.072744 6.317736 3.050352 5.933788 6.352740 0.000000 3.305554 3.146801 4.703638 3.364461 2.885387 1.658051 4.743817 4.408405 6.249489 2.068677 5.533515 6.059491 1.036088 0.000000 3.438891 3.115370 3.596790 2.992828 4.837909 5.348787 1.598683 1.941995 3.170810 5.274464 1.036515 1.663445 5.834507 5.293981 0.000000 3.757049 4.177050 5.065972 3.534694 2.984806 1.647355 5.109960 5.583015 6.605004 3.645157 6.035147 6.508704 0.970750 1.631832 6.065946 0.000000 3.779703 4.215325 2.824014 3.753028 5.041227 6.162372 2.887886 3.980969 0.973099 7.393997 2.535458 1.507343 7.005889 6.855206 2.966927 7.240679 0.000000 4.351281 4.995400 3.356351 4.180688 5.493533 6.635199 3.342218 4.882390 1.547376 8.145293 3.059963 2.070863 7.496530 7.436462 3.699524 7.639528 0.966911 0.000000 3.747435 2.829200 4.072072 3.708444 5.050171 5.423063 2.875273 0.972971 4.039113 4.535713 2.537702 3.003437 5.804780 5.094627 1.507983 6.219358 3.991740 4.866469 0.000000 4.341688 3.387737 4.415496 4.473564 5.665821 6.168763 3.570753 1.546657 4.152652 5.245848 3.057089 3.284461 6.608603 5.915595 2.069085 7.082210 4.018225 4.931505 0.966921 0.000000 3.585709 2.873226 4.919073 3.594431 3.719614 2.892336 4.471547 3.516307 6.207626 0.966841 5.068326 5.715460 2.530973 1.504200 4.595885 3.025903 6.672063 7.372440 4.090265 4.900139 0.000000 2.892161 1.961796 4.130078 3.101838 3.282702 2.838319 3.898356 2.631238 5.377849 1.546466 4.425348 4.979596 2.834529 1.954069 3.885061 3.436116 5.851370 6.601290 3.315515 4.080648 0.972590 0.000000 2.023975 2.676323 2.579943 3.176772 0.966057 2.005519 4.768166 4.570041 4.487879 4.667892 5.469451 5.388962 2.983528 3.391481 5.412545 3.622513 5.395929 5.881145 5.464914 5.966598 4.190810 3.704163 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:.2632,-.8967,.2684;.3937,.3095,1.0427;-.8659,-1.5961,.7548;.0539,-.5215,-1.0859;1.4624,-1.7024,.3212;2.6476,-1.0594,-.2093;-1.4364,.4327,-1.4643;-.7833,1.8164,.9972;-2.7254,-1.3805,.3717;3.1143,2.3238,.5721;-2.2696,.8999,-1.2344;-2.8542,.1804,-.7722;3.4596,-.4884,-.5577;3.1854,.4977,-.3973;-1.9959,1.5793,-.501;3.561,-.633,-1.5123;-3.5087,-.918,.0261;-3.9606,-1.5552,-.5438;-1.42,2.4351,.599;-2.0743,2.6173,1.2872;2.5716,1.8279,-.0558;1.7747,1.5634,.435;1.6325,-2.0574,1.2034; 1.1970206 0.5937204 0.4725411 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= 1.88D-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 -784.018744535704 -784.018744536 1 7.814118263332e+02 -3.239114851061e+03 9.764237337129e+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. PT70.900S Wed Jun 28 13:45:44 2023 -24.65969 -24.65852 -24.65554 -19.19704 -19.19562 -19.15431 -19.15314 -19.15307 -19.13977 -6.87082 -1.21233 -1.17038 -1.16721 -1.09973 -1.09844 -1.04196 -1.04103 -1.03711 -1.02565 -0.59910 -0.59697 -0.58539 -0.58464 -0.57852 -0.56133 -0.55763 -0.55555 -0.53900 -0.51356 -0.50883 -0.45767 -0.45240 -0.43709 -0.43250 -0.42651 -0.41846 -0.41595 -0.41052 -0.40129 -0.39932 -0.38492 -0.37727 -0.35357 -0.35142 -0.34937 -0.34117 -0.01075 0.01209 0.01950 0.02855 0.05872 0.07155 0.08239 0.09156 0.10628 0.11623 0.12369 0.13024 0.13564 0.13954 0.14540 0.15026 0.15770 0.16346 0.17042 0.17492 0.17968 0.18205 0.18717 0.19766 0.20742 0.20932 0.21577 0.21906 0.22191 0.23913 0.24757 0.25181 0.25824 0.26669 0.26781 0.27843 0.28098 0.28734 0.28990 0.30605 0.30752 0.32635 0.33498 0.33954 0.34160 0.35591 0.35701 0.36572 0.38451 0.41493 0.42546 0.45811 0.46513 0.47574 0.48020 0.48876 0.49370 0.49712 0.50227 0.50984 0.52362 0.52739 0.53209 0.54226 0.55495 0.56196 0.59477 0.60559 0.61544 0.63389 0.65722 0.66931 0.67575 0.76412 0.88554 0.91595 0.92529 0.94032 0.94520 0.95906 0.97233 0.97946 0.99255 1.00574 1.00941 1.02007 1.03688 1.05199 1.05445 1.06590 1.07638 1.09315 1.09790 1.16730 1.18168 1.18732 1.21505 1.22435 1.23965 1.26438 1.29305 1.29821 1.30415 1.32386 1.33380 1.35608 1.36036 1.38076 1.38655 1.40477 1.42022 1.42302 1.42497 1.43271 1.44319 1.47018 1.47282 1.48759 1.51340 1.54727 1.56107 1.57927 1.59629 1.60277 1.61614 1.62432 1.64146 1.65003 1.70281 1.71595 1.72690 1.75242 1.79451 1.81133 1.82770 1.86106 1.92744 1.94487 1.98249 1.99643 1.99796 2.00147 2.03494 2.04624 2.10355 2.13993 2.16968 2.19355 2.20476 2.21765 2.26229 2.29156 2.33620 2.35998 2.38224 2.41714 2.42905 2.56410 2.58265 2.60474 2.62422 2.65860 2.67659 2.69892 2.71049 2.73636 2.77074 2.78584 2.80369 2.87061 3.10355 3.11104 3.11284 3.12582 3.13134 3.13385 3.16181 3.19956 3.20943 3.25613 3.26102 3.27705 3.28295 3.29620 3.31678 3.32343 3.45713 3.47444 3.50919 3.64820 3.68135 3.69001 3.76692 3.79060 3.79811 3.80385 3.81713 3.82304 3.83350 3.84179 3.84718 3.85411 3.86126 3.88279 3.89459 3.91059 3.91256 3.93917 3.95946 4.08218 4.20286 4.22497 4.35860 4.64154 4.66028 4.94846 4.95462 4.96154 5.01289 5.09650 5.15843 5.25245 5.33223 5.34971 5.38171 5.52043 5.59205 5.60347 5.61479 5.63723 5.65888 5.71921 5.76329 6.29736 6.33190 6.38749 6.43240 6.48739 6.50175 6.59572 6.60519 6.63577 14.53476 49.83125 49.84106 49.87381 49.87892 49.89782 49.94159 66.82000 66.83635 66.84475 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 1.065666 -0.500531 -0.476604 -0.458786 -0.766936 0.550315 0.371335 0.333703 0.360775 0.346682 -0.564233 0.505525 -0.577908 0.522950 0.512965 0.368588 -0.660978 0.345243 -0.635026 0.336077 -0.650955 0.341048 0.331085 1.00000 2.7195 1.2526 0.3402 3.0133 -12.2887 -50.1735 -51.2142 3.1076 0.9872 9.2817 25.6034 -12.2814 -13.3221 3.1076 0.9872 9.2817 33.8148 0.2055 0.3181 -4.4919 -4.1820 -29.1815 15.8137 0.5087 25.7659 -9.7062 -1217.7183 -720.4289 -223.8814 143.2693 -2.5458 33.9404 44.9446 -32.9980 18.9840 -223.0976 -229.4182 -126.2030 106.3366 21.4907 -24.0013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF2 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0187445 RMSD=2.810e-09 Dipole=-0.7158566,-0.9345652,-0.1401678 Quadrupole=8.930432,0.2321011,-9.1625331,12.9817961,8.2675125,-2.5790638 PG=C01 [X(B1F3H13O6)] 0 -0.692588691 0.720315511 0.2271037616 0 -0.3828998781 -0.5141219864 0.8993546495 0 -0.1391992946 1.7734507283 0.9921330924 0 -0.0816272154 0.6804264846 -1.0549745036 0 -2.115571746 0.8840654476 0.0312791774 0 -2.735564119 -0.1381905334 -0.7873486608 0 1.7232435958 0.5638610434 -1.1135687783 0 1.3494346282 -1.3070385521 1.0683436847 0 1.6374603975 2.4745128478 1.0456151753 0 -1.6930096725 -3.443675662 -0.2761084651 0 2.618395833 0.492978552 -0.7146503685 0 2.6972978141 1.3226647416 -0.0995828227 0 -3.1018678823 -0.9556883093 -1.3389755726 0 -2.431565926 -1.7250801071 -1.1595047549 0 2.5644308451 -0.3354565948 -0.0940494674 0 -3.0782620937 -0.7350802694 -2.2840316027 0 2.5952730651 2.468964012 0.8739008767 0 2.7921121061 3.3164463703 0.4520661516 0 2.2641384442 -1.508418015 0.8048381879 0 2.7850337055 -1.4750547072 1.6187742187 0 -1.3406133666 -2.6714452512 -0.7389886388 0 -0.869892197 -2.1515758926 -0.065127322 0 -2.5946727521 0.9923491958 0.8631467606 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:-.6926,.7203,.2271;-.3829,-.5141,.8994;-.1392,1.7735,.9921;-.0816,.6804,-1.055;-2.1156,.8841,.0313;-2.7356,-.1382,-.7873;1.7232,.5639,-1.1136;1.3494,-1.307,1.0683;1.6375,2.4745,1.0456;-1.693,-3.4437,-.2761;2.6184,.493,-.7147;2.6973,1.3227,-.0996;-3.1019,-.9557,-1.339;-2.4316,-1.7251,-1.1595;2.5644,-.3355,-.094;-3.0783,-.7351,-2.284;2.5953,2.469,.8739;2.7921,3.3164,.4521;2.2641,-1.5084,.8048;2.785,-1.4751,1.6188;-1.3406,-2.6714,-.739;-.8699,-2.1516,-.0651;-2.5947,.9923,.8631; 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/ CONF2 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 46 697.2726013117 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) -0.0226834536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439328 0.000000 1.414427 2.302387 0.000000 1.420771 2.310219 2.321350 0.000000 1.445698 2.389693 2.370716 2.314810 0.000000 2.437190 2.919130 3.682667 2.790186 1.448982 0.000000 2.767332 3.106404 3.060356 1.809580 4.018670 4.525512 0.000000 2.997951 1.912657 3.422171 3.241363 4.228795 4.636487 2.898403 0.000000 3.029240 3.610427 1.910724 3.253688 4.200435 5.413808 2.884445 3.792573 0.000000 4.311947 3.417658 5.589380 4.495710 4.359173 3.503501 5.332211 3.953383 6.918377 0.000000 3.449812 3.553455 3.486696 2.727835 4.808306 5.391525 0.982577 2.833618 2.826172 5.854723 0.000000 3.458450 3.722805 3.072583 3.007934 4.834585 5.667725 1.597727 3.177440 1.939456 6.482589 1.035815 0.000000 3.326593 3.549351 4.653995 3.446648 2.497013 1.052033 5.063748 5.072744 6.317736 3.050352 5.933788 6.352740 0.000000 3.305554 3.146801 4.703638 3.364461 2.885387 1.658051 4.743817 4.408405 6.249489 2.068677 5.533515 6.059491 1.036088 0.000000 3.438891 3.115370 3.596790 2.992828 4.837909 5.348787 1.598683 1.941995 3.170810 5.274464 1.036515 1.663445 5.834507 5.293981 0.000000 3.757049 4.177050 5.065972 3.534694 2.984806 1.647355 5.109960 5.583015 6.605004 3.645157 6.035147 6.508704 0.970750 1.631832 6.065946 0.000000 3.779703 4.215325 2.824014 3.753028 5.041227 6.162372 2.887886 3.980969 0.973099 7.393997 2.535458 1.507343 7.005889 6.855206 2.966927 7.240679 0.000000 4.351281 4.995400 3.356351 4.180688 5.493533 6.635199 3.342218 4.882390 1.547376 8.145293 3.059963 2.070863 7.496530 7.436462 3.699524 7.639528 0.966911 0.000000 3.747435 2.829200 4.072072 3.708444 5.050171 5.423063 2.875273 0.972971 4.039113 4.535713 2.537702 3.003437 5.804780 5.094627 1.507983 6.219358 3.991740 4.866469 0.000000 4.341688 3.387737 4.415496 4.473564 5.665821 6.168763 3.570753 1.546657 4.152652 5.245848 3.057089 3.284461 6.608603 5.915595 2.069085 7.082210 4.018225 4.931505 0.966921 0.000000 3.585709 2.873226 4.919073 3.594431 3.719614 2.892336 4.471547 3.516307 6.207626 0.966841 5.068326 5.715460 2.530973 1.504200 4.595885 3.025903 6.672063 7.372440 4.090265 4.900139 0.000000 2.892161 1.961796 4.130078 3.101838 3.282702 2.838319 3.898356 2.631238 5.377849 1.546466 4.425348 4.979596 2.834529 1.954069 3.885061 3.436116 5.851370 6.601290 3.315515 4.080648 0.972590 0.000000 2.023975 2.676323 2.579943 3.176772 0.966057 2.005519 4.768166 4.570041 4.487879 4.667892 5.469451 5.388962 2.983528 3.391481 5.412545 3.622513 5.395929 5.881145 5.464914 5.966598 4.190810 3.704163 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:.2632,-.8967,.2684;.3937,.3095,1.0427;-.8659,-1.5961,.7548;.0539,-.5215,-1.0859;1.4624,-1.7024,.3212;2.6476,-1.0594,-.2093;-1.4364,.4327,-1.4643;-.7833,1.8164,.9972;-2.7254,-1.3805,.3717;3.1143,2.3238,.5721;-2.2696,.8999,-1.2344;-2.8542,.1804,-.7722;3.4596,-.4884,-.5577;3.1854,.4977,-.3973;-1.9959,1.5793,-.501;3.561,-.633,-1.5123;-3.5087,-.918,.0261;-3.9606,-1.5552,-.5438;-1.42,2.4351,.599;-2.0743,2.6173,1.2872;2.5716,1.8279,-.0558;1.7747,1.5634,.435;1.6325,-2.0574,1.2034; 1.1970206 0.5937204 0.4725411 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= 1.88D-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 -784.018744535705 -784.018744536 1 7.814118263332e+02 -3.239114851061e+03 9.764237337129e+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. PT963.900S Wed Jun 28 13:48:01 2023 -24.65969 -24.65852 -24.65554 -19.19704 -19.19562 -19.15431 -19.15314 -19.15307 -19.13977 -6.87082 -1.21233 -1.17038 -1.16721 -1.09973 -1.09844 -1.04196 -1.04103 -1.03711 -1.02565 -0.59910 -0.59697 -0.58539 -0.58464 -0.57852 -0.56133 -0.55763 -0.55555 -0.53900 -0.51356 -0.50883 -0.45767 -0.45240 -0.43709 -0.43250 -0.42651 -0.41846 -0.41595 -0.41052 -0.40129 -0.39932 -0.38492 -0.37727 -0.35357 -0.35142 -0.34937 -0.34117 -0.01075 0.01209 0.01950 0.02855 0.05872 0.07155 0.08239 0.09156 0.10628 0.11623 0.12369 0.13024 0.13564 0.13954 0.14540 0.15026 0.15770 0.16346 0.17042 0.17492 0.17968 0.18205 0.18717 0.19766 0.20742 0.20932 0.21577 0.21906 0.22191 0.23913 0.24757 0.25181 0.25824 0.26669 0.26781 0.27843 0.28098 0.28734 0.28990 0.30605 0.30752 0.32635 0.33498 0.33954 0.34160 0.35591 0.35701 0.36572 0.38451 0.41493 0.42546 0.45811 0.46513 0.47574 0.48020 0.48876 0.49370 0.49712 0.50227 0.50984 0.52362 0.52739 0.53209 0.54226 0.55495 0.56196 0.59477 0.60559 0.61544 0.63389 0.65722 0.66931 0.67575 0.76412 0.88554 0.91595 0.92529 0.94032 0.94520 0.95906 0.97233 0.97946 0.99255 1.00574 1.00941 1.02007 1.03688 1.05199 1.05445 1.06590 1.07638 1.09315 1.09790 1.16730 1.18168 1.18732 1.21505 1.22435 1.23965 1.26438 1.29305 1.29821 1.30415 1.32386 1.33380 1.35608 1.36036 1.38076 1.38655 1.40477 1.42022 1.42302 1.42497 1.43271 1.44319 1.47018 1.47282 1.48759 1.51340 1.54727 1.56107 1.57927 1.59629 1.60277 1.61614 1.62432 1.64146 1.65003 1.70281 1.71595 1.72690 1.75242 1.79451 1.81133 1.82770 1.86106 1.92744 1.94487 1.98249 1.99643 1.99796 2.00147 2.03494 2.04624 2.10355 2.13993 2.16968 2.19355 2.20476 2.21765 2.26229 2.29156 2.33620 2.35998 2.38224 2.41714 2.42905 2.56410 2.58265 2.60474 2.62422 2.65860 2.67659 2.69892 2.71049 2.73636 2.77074 2.78584 2.80369 2.87061 3.10355 3.11104 3.11284 3.12582 3.13134 3.13385 3.16181 3.19956 3.20943 3.25613 3.26102 3.27705 3.28295 3.29620 3.31678 3.32343 3.45713 3.47444 3.50919 3.64820 3.68135 3.69001 3.76692 3.79060 3.79811 3.80385 3.81713 3.82304 3.83350 3.84179 3.84718 3.85411 3.86126 3.88279 3.89459 3.91059 3.91256 3.93917 3.95946 4.08218 4.20286 4.22497 4.35860 4.64154 4.66028 4.94846 4.95462 4.96154 5.01289 5.09650 5.15843 5.25245 5.33223 5.34971 5.38171 5.52043 5.59205 5.60347 5.61479 5.63723 5.65888 5.71921 5.76329 6.29736 6.33190 6.38749 6.43240 6.48739 6.50175 6.59572 6.60519 6.63577 14.53476 49.83125 49.84106 49.87381 49.87892 49.89782 49.94159 66.82000 66.83635 66.84475 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 1.065666 -0.500531 -0.476604 -0.458786 -0.766936 0.550315 0.371335 0.333703 0.360775 0.346682 -0.564233 0.505525 -0.577908 0.522950 0.512965 0.368588 -0.660978 0.345243 -0.635026 0.336077 -0.650955 0.341048 0.331085 1.00000 2.7195 1.2526 0.3402 3.0133 -12.2887 -50.1735 -51.2142 3.1076 0.9872 9.2817 25.6034 -12.2814 -13.3221 3.1076 0.9872 9.2817 33.8148 0.2055 0.3181 -4.4919 -4.1820 -29.1815 15.8137 0.5087 25.7659 -9.7062 -1217.7183 -720.4289 -223.8814 143.2693 -2.5458 33.9404 44.9446 -32.9980 18.9840 -223.0976 -229.4182 -126.2030 106.3366 21.4907 -24.0013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF2 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0187445 RMSD=2.810e-09 Dipole=-0.7158566,-0.9345652,-0.1401678 Quadrupole=8.930432,0.2321011,-9.1625331,12.9817961,8.2675125,-2.5790638 PG=C01 [X(B1F3H13O6)] 0 -0.692588691 0.720315511 0.2271037616 0 -0.3828998781 -0.5141219864 0.8993546495 0 -0.1391992946 1.7734507283 0.9921330924 0 -0.0816272154 0.6804264846 -1.0549745036 0 -2.115571746 0.8840654476 0.0312791774 0 -2.735564119 -0.1381905334 -0.7873486608 0 1.7232435958 0.5638610434 -1.1135687783 0 1.3494346282 -1.3070385521 1.0683436847 0 1.6374603975 2.4745128478 1.0456151753 0 -1.6930096725 -3.443675662 -0.2761084651 0 2.618395833 0.492978552 -0.7146503685 0 2.6972978141 1.3226647416 -0.0995828227 0 -3.1018678823 -0.9556883093 -1.3389755726 0 -2.431565926 -1.7250801071 -1.1595047549 0 2.5644308451 -0.3354565948 -0.0940494674 0 -3.0782620937 -0.7350802694 -2.2840316027 0 2.5952730651 2.468964012 0.8739008767 0 2.7921121061 3.3164463703 0.4520661516 0 2.2641384442 -1.508418015 0.8048381879 0 2.7850337055 -1.4750547072 1.6187742187 0 -1.3406133666 -2.6714452512 -0.7389886388 0 -0.869892197 -2.1515758926 -0.065127322 0 -2.5946727521 0.9923491958 0.8631467606 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:-.6926,.7203,.2271;-.3829,-.5141,.8994;-.1392,1.7735,.9921;-.0816,.6804,-1.055;-2.1156,.8841,.0313;-2.7356,-.1382,-.7873;1.7232,.5639,-1.1136;1.3494,-1.307,1.0683;1.6375,2.4745,1.0456;-1.693,-3.4437,-.2761;2.6184,.493,-.7147;2.6973,1.3227,-.0996;-3.1019,-.9557,-1.339;-2.4316,-1.7251,-1.1595;2.5644,-.3355,-.094;-3.0783,-.7351,-2.284;2.5953,2.469,.8739;2.7921,3.3164,.4521;2.2641,-1.5084,.8048;2.785,-1.4751,1.6188;-1.3406,-2.6714,-.739;-.8699,-2.1516,-.0651;-2.5947,.9923,.8631; 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/ CONF2 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 46 697.2726013117 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) -0.0226834536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439328 0.000000 1.414427 2.302387 0.000000 1.420771 2.310219 2.321350 0.000000 1.445698 2.389693 2.370716 2.314810 0.000000 2.437190 2.919130 3.682667 2.790186 1.448982 0.000000 2.767332 3.106404 3.060356 1.809580 4.018670 4.525512 0.000000 2.997951 1.912657 3.422171 3.241363 4.228795 4.636487 2.898403 0.000000 3.029240 3.610427 1.910724 3.253688 4.200435 5.413808 2.884445 3.792573 0.000000 4.311947 3.417658 5.589380 4.495710 4.359173 3.503501 5.332211 3.953383 6.918377 0.000000 3.449812 3.553455 3.486696 2.727835 4.808306 5.391525 0.982577 2.833618 2.826172 5.854723 0.000000 3.458450 3.722805 3.072583 3.007934 4.834585 5.667725 1.597727 3.177440 1.939456 6.482589 1.035815 0.000000 3.326593 3.549351 4.653995 3.446648 2.497013 1.052033 5.063748 5.072744 6.317736 3.050352 5.933788 6.352740 0.000000 3.305554 3.146801 4.703638 3.364461 2.885387 1.658051 4.743817 4.408405 6.249489 2.068677 5.533515 6.059491 1.036088 0.000000 3.438891 3.115370 3.596790 2.992828 4.837909 5.348787 1.598683 1.941995 3.170810 5.274464 1.036515 1.663445 5.834507 5.293981 0.000000 3.757049 4.177050 5.065972 3.534694 2.984806 1.647355 5.109960 5.583015 6.605004 3.645157 6.035147 6.508704 0.970750 1.631832 6.065946 0.000000 3.779703 4.215325 2.824014 3.753028 5.041227 6.162372 2.887886 3.980969 0.973099 7.393997 2.535458 1.507343 7.005889 6.855206 2.966927 7.240679 0.000000 4.351281 4.995400 3.356351 4.180688 5.493533 6.635199 3.342218 4.882390 1.547376 8.145293 3.059963 2.070863 7.496530 7.436462 3.699524 7.639528 0.966911 0.000000 3.747435 2.829200 4.072072 3.708444 5.050171 5.423063 2.875273 0.972971 4.039113 4.535713 2.537702 3.003437 5.804780 5.094627 1.507983 6.219358 3.991740 4.866469 0.000000 4.341688 3.387737 4.415496 4.473564 5.665821 6.168763 3.570753 1.546657 4.152652 5.245848 3.057089 3.284461 6.608603 5.915595 2.069085 7.082210 4.018225 4.931505 0.966921 0.000000 3.585709 2.873226 4.919073 3.594431 3.719614 2.892336 4.471547 3.516307 6.207626 0.966841 5.068326 5.715460 2.530973 1.504200 4.595885 3.025903 6.672063 7.372440 4.090265 4.900139 0.000000 2.892161 1.961796 4.130078 3.101838 3.282702 2.838319 3.898356 2.631238 5.377849 1.546466 4.425348 4.979596 2.834529 1.954069 3.885061 3.436116 5.851370 6.601290 3.315515 4.080648 0.972590 0.000000 2.023975 2.676323 2.579943 3.176772 0.966057 2.005519 4.768166 4.570041 4.487879 4.667892 5.469451 5.388962 2.983528 3.391481 5.412545 3.622513 5.395929 5.881145 5.464914 5.966598 4.190810 3.704163 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:.2632,-.8967,.2684;.3937,.3095,1.0427;-.8659,-1.5961,.7548;.0539,-.5215,-1.0859;1.4624,-1.7024,.3212;2.6476,-1.0594,-.2093;-1.4364,.4327,-1.4643;-.7833,1.8164,.9972;-2.7254,-1.3805,.3717;3.1143,2.3238,.5721;-2.2696,.8999,-1.2344;-2.8542,.1804,-.7722;3.4596,-.4884,-.5577;3.1854,.4977,-.3973;-1.9959,1.5793,-.501;3.561,-.633,-1.5123;-3.5087,-.918,.0261;-3.9606,-1.5552,-.5438;-1.42,2.4351,.599;-2.0743,2.6173,1.2872;2.5716,1.8279,-.0558;1.7747,1.5634,.435;1.6325,-2.0574,1.2034; 1.1970206 0.5937204 0.4725411 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= 4.88D-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 -784.023646098360 -784.057101544137 -0.033455445777 -784.057248843352 -0.000147299216 -784.057396577421 -0.000147734068 -784.057403990188 -0.000007412767 -784.057404773328 -0.000000783140 -784.057404793138 -0.000000019810 -784.057404800736 -0.000000007598 -784.057404800731 0.000000000005 -784.057404801 9 7.812984850062e+02 -3.239345971156e+03 9.767295348699e+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. PT1085.800S Wed Jun 28 13:50:17 2023 -24.65769 -24.65665 -24.65367 -19.19644 -19.19495 -19.15406 -19.15286 -19.15277 -19.13797 -6.86070 -1.20859 -1.16738 -1.16435 -1.09847 -1.09727 -1.04078 -1.03984 -1.03587 -1.02305 -0.59644 -0.59539 -0.58420 -0.58330 -0.57676 -0.55968 -0.55614 -0.55424 -0.53619 -0.51070 -0.50582 -0.45675 -0.45202 -0.43599 -0.43193 -0.42545 -0.41821 -0.41563 -0.41037 -0.40066 -0.39856 -0.38414 -0.37621 -0.35377 -0.35159 -0.34950 -0.34061 -0.01157 0.01176 0.01867 0.02781 0.05681 0.06930 0.08028 0.08866 0.10423 0.11367 0.12175 0.12809 0.13200 0.13684 0.14085 0.14694 0.15525 0.16079 0.16871 0.17273 0.17502 0.17896 0.18269 0.19062 0.20042 0.20442 0.21033 0.21318 0.21473 0.22895 0.24114 0.24522 0.25325 0.25614 0.26438 0.26952 0.27402 0.27709 0.28424 0.29469 0.30144 0.30648 0.32444 0.32910 0.33301 0.34069 0.34391 0.35572 0.36793 0.38664 0.39697 0.42122 0.42823 0.43305 0.43858 0.46285 0.46562 0.47214 0.48073 0.48688 0.49220 0.50252 0.50905 0.51348 0.51939 0.52758 0.53300 0.53762 0.55092 0.56136 0.57669 0.58032 0.59929 0.60661 0.61918 0.63774 0.64601 0.65032 0.67184 0.68289 0.69326 0.70380 0.71765 0.72730 0.73892 0.74823 0.77524 0.78585 0.79042 0.79977 0.80521 0.81440 0.82241 0.84252 0.84700 0.85972 0.86462 0.88301 0.90422 0.91003 0.92151 0.92795 0.93210 0.94626 0.95635 0.96316 0.96967 0.98852 1.00331 1.01606 1.02458 1.02772 1.03353 1.04852 1.05472 1.06498 1.07379 1.08229 1.09812 1.10028 1.11246 1.12432 1.14129 1.14539 1.14993 1.16418 1.17684 1.17868 1.18759 1.19297 1.20337 1.21735 1.22405 1.23747 1.24774 1.25534 1.26317 1.27744 1.29617 1.30120 1.30897 1.32367 1.33070 1.33236 1.35146 1.36374 1.37654 1.39008 1.39639 1.41039 1.41414 1.42696 1.43651 1.45235 1.46734 1.46960 1.48188 1.50209 1.51014 1.51559 1.52733 1.53902 1.55326 1.56143 1.58217 1.59080 1.60581 1.61457 1.62713 1.63030 1.64597 1.64915 1.67308 1.68273 1.69466 1.71843 1.73041 1.74018 1.74353 1.76091 1.80396 1.80790 1.83008 1.83590 1.86929 1.90363 1.92417 1.94126 1.96555 1.97564 1.99940 2.02095 2.06059 2.14268 2.16009 2.19883 2.23591 2.25557 2.27140 2.27898 2.28296 2.31351 2.33424 2.36459 2.49117 2.54647 2.58080 2.66186 2.70202 2.72296 2.73100 2.74469 2.75099 2.75444 2.77526 2.78049 2.79283 2.82777 2.84746 2.90703 2.92379 2.93652 2.99538 3.03680 3.05271 3.11791 3.13733 3.14512 3.15774 3.17638 3.19476 3.21681 3.27801 3.28233 3.30185 3.31532 3.34248 3.35182 3.36010 3.37251 3.38180 3.40499 3.41534 3.41915 3.43017 3.44993 3.46677 3.47188 3.48094 3.49942 3.52025 3.52588 3.55318 3.55611 3.62283 3.69857 3.71611 3.73531 3.74863 3.77300 3.83966 3.86346 3.90491 3.99572 4.01280 4.01801 4.04170 4.07848 4.08275 4.09301 4.12038 4.12978 4.13915 4.16382 4.17808 4.22523 4.25912 4.29767 4.30482 4.31172 4.32289 4.32809 4.36672 4.53764 4.57658 4.59412 4.60272 4.63943 4.65127 4.66082 4.67949 4.70526 4.72408 4.73634 4.74338 4.77044 4.78881 4.79568 4.81835 4.83988 4.84612 4.85393 4.88708 4.89794 4.92858 4.93163 4.95989 4.97679 5.00184 5.02778 5.03344 5.04796 5.06671 5.08394 5.09099 5.09459 5.11554 5.12651 5.14234 5.14966 5.16399 5.17807 5.19114 5.20817 5.21011 5.25074 5.26621 5.28065 5.28597 5.28699 5.29615 5.32445 5.35776 5.37859 5.38497 5.39343 5.41286 5.42015 5.43282 5.45049 5.47712 5.48169 5.53265 5.56650 5.57257 5.58059 5.60224 5.60475 5.62486 5.63033 5.63942 5.69176 5.71838 5.73652 5.73934 5.74248 5.78731 5.82363 5.84811 5.90408 5.92108 5.94921 6.16284 6.43376 6.44180 6.48560 6.53682 6.57085 6.58578 6.64323 6.64632 6.65274 6.65505 6.67363 6.69565 6.69743 6.70211 6.72888 6.75284 6.77511 6.78266 6.80369 6.84764 6.86721 6.92299 6.94106 6.97453 6.98553 7.00225 7.01374 7.02450 7.05282 7.07603 7.08457 7.10601 7.12899 7.16167 7.21153 7.31854 7.35616 7.37492 7.45583 7.45909 7.67081 8.03729 8.07055 14.35280 14.36499 14.37093 14.38361 14.38756 14.38838 14.39137 14.39802 14.40012 14.40437 14.41986 14.43070 14.44527 14.44997 14.45495 14.46832 14.47737 14.53411 14.65818 14.65993 14.66712 14.66952 14.81589 14.82660 14.90583 14.93796 14.96913 15.04590 15.04708 15.04713 16.01821 19.33696 19.34692 19.35149 19.36759 19.39732 19.40507 19.41333 19.43116 19.50327 19.51522 19.54777 19.58554 19.59506 19.62639 19.62749 49.94886 49.95737 50.00148 50.02779 50.04250 50.16208 66.98273 67.05661 67.06424 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 1.366068 -0.518032 -0.487182 -0.495790 -1.049440 0.688128 0.376061 0.395960 0.425373 0.308121 -0.678102 0.622862 -0.672652 0.646892 0.626921 0.307563 -0.742077 0.307677 -0.709551 0.299149 -0.723700 0.404557 0.301191 1.00000 2.7035 1.4123 0.2031 3.0569 -11.3563 -49.5591 -50.8935 2.7662 0.8823 8.8552 25.9133 -12.2895 -13.6239 2.7662 0.8823 8.8552 33.1558 1.9673 -0.1731 -4.2825 -3.3165 -29.4251 15.3999 0.5362 24.7520 -9.4495 -1192.5013 -713.6595 -222.8556 139.0061 -3.6592 31.6892 42.8260 -32.0560 17.7648 -222.6896 -227.8385 -126.1507 103.7227 21.1246 -24.1797 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF2water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0574048 RMSD=6.984e-09 Dipole=-0.6707584,-0.9792901,-0.1937027 Quadrupole=9.3291508,-0.0232738,-9.305877,12.88104,8.2884406,-2.2793556 PG=C01 [X(B1F3H13O6)] 0 -0.692588691 0.720315511 0.2271037616 0 -0.3828998781 -0.5141219864 0.8993546495 0 -0.1391992946 1.7734507283 0.9921330924 0 -0.0816272154 0.6804264846 -1.0549745036 0 -2.115571746 0.8840654476 0.0312791774 0 -2.735564119 -0.1381905334 -0.7873486608 0 1.7232435958 0.5638610434 -1.1135687783 0 1.3494346282 -1.3070385521 1.0683436847 0 1.6374603975 2.4745128478 1.0456151753 0 -1.6930096725 -3.443675662 -0.2761084651 0 2.618395833 0.492978552 -0.7146503685 0 2.6972978141 1.3226647416 -0.0995828227 0 -3.1018678823 -0.9556883093 -1.3389755726 0 -2.431565926 -1.7250801071 -1.1595047549 0 2.5644308451 -0.3354565948 -0.0940494674 0 -3.0782620937 -0.7350802694 -2.2840316027 0 2.5952730651 2.468964012 0.8739008767 0 2.7921121061 3.3164463703 0.4520661516 0 2.2641384442 -1.508418015 0.8048381879 0 2.7850337055 -1.4750547072 1.6187742187 0 -1.3406133666 -2.6714452512 -0.7389886388 0 -0.869892197 -2.1515758926 -0.065127322 0 -2.5946727521 0.9923491958 0.8631467606