Gaussian 16 GINC-CIBELES2-079 LAMSABHI Optimization basicity/ CONF95 water EM64L-G16RevC.01 29-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:.6128,.1063,-.7583;1.8798,.3163,-1.2959;.2788,-1.2801,-.9852;.6312,.3289,.6208;-.3892,.9681,-1.3471;-1.722,1.2008,-.7;1.3941,-2.3597,-.6652;2.5011,-.937,1.6818;-3.3388,4.047,.9509;-2.7506,-.7195,1.9218;2.1492,-2.9241,-.3364;2.7923,-2.9886,-1.0613;-2.6162,1.3663,-.2194;-2.721,2.3712,-.0673;2.6156,-2.3568,.4788;-2.5511,.8968,.6873;-2.8664,3.8843,.126;-3.4507,4.2274,-.5605;3.1323,-1.6446,1.4884;3.9277,-1.1923,1.1749;-2.3496,.1533,2.0085;-1.4006,-.0182,2.0429;-.4902,.8492,-2.2979; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5142004/Gau-19317.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5142004/" 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/ CONF95 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3923 1.444 1.397 1.4469 1.5849 1.4997 0.9635 1.0286 0.9984 0.9678 0.9644 0.9645 0.9712 1.0972 1.0217 1.0232 1.5323 1.3392 1.5293 0.9646 0.9672 0.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.1349 110.1911 112.5297 108.1312 110.3503 108.4187 117.3554 122.156 113.6223 110.5946 107.0112 105.902 107.9008 108.4825 106.558 109.0189 108.7261 104.5981 108.6006 106.7321 105.0176 108.767 107.9067 104.5493 104.2847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 13 11 13 5 3 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 8 2 1 1 22 8 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.6989 179.2926 178.2719 175.6095 178.5775 180.8315 178.6024 178.1985 180.2851 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 45.4884 -73.2632 168.3087 -163.0433 60.2014 77.3488 -59.4065 -40.9033 -177.6586 -82.7829 30.2254 122.3417 5.8019 -99.3152 144.145 12.2128 -100.4611 126.5013 13.8275 -146.7512 99.8719 -31.0006 -144.3776 -96.1903 13.8789 147.6648 -102.266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 659.3292001075 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.43D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 31 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00187 0.00260 0.00320 0.00545 0.00772 0.01785 0.01872 0.02155 0.02276 0.02735 0.02758 0.03209 0.03234 0.03466 0.03983 0.04259 0.04723 0.05165 0.05270 0.05467 0.06258 0.06849 0.07025 0.07879 0.08796 0.10002 0.10069 0.10643 0.11222 0.11689 0.12744 0.13225 0.13493 0.14314 0.15032 0.15943 0.16023 0.16276 0.16677 0.17246 0.18823 0.22511 0.26110 0.31191 0.34934 0.39156 0.40923 0.41719 0.42921 0.44376 0.47211 0.48990 0.53140 0.53813 0.54033 0.54513 0.54539 0.54558 0.54774 0.59622 0.71817 0.91427 -2.64567345e-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 2.64947 2.73924 2.70876 2.71775 3.12364 2.91188 1.82474 1.93535 1.87591 1.84375 1.82763 1.82653 1.83684 2.06138 1.92234 1.92395 2.96179 2.58187 2.97425 1.82744 1.82933 1.83547 1.87760 1.90486 1.98277 1.86600 1.94209 1.88690 2.02010 2.01425 1.95919 1.93976 1.87915 1.83701 1.91516 1.90579 1.83972 1.89813 1.93454 1.83427 1.93222 1.80530 1.85113 1.94091 1.94555 1.83852 1.74916 3.02348 2.88472 3.12858 3.03733 2.98919 3.15455 3.11103 3.14299 3.05359 3.10074 0.91094 -1.13316 3.09324 -3.08387 0.95241 1.07718 -1.16973 -0.96693 3.06935 -1.49820 0.49901 2.29516 0.28061 -1.73868 2.52995 -0.01938 -1.99128 1.99027 0.01837 -2.67888 1.57259 -0.68359 -2.71531 -1.80291 0.11286 2.47423 -1.89319 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00008 -0.00018 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00004 0.00000 -0.00015 -0.00001 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00010 0.00007 0.00004 -0.00002 0.00002 0.00002 0.00003 0.00001 0.00003 0.00003 0.00008 0.00000 -0.00006 0.00004 0.00001 -0.00004 0.00006 0.00000 -0.00007 0.00005 -0.00010 0.00005 -0.00002 -0.00002 0.00006 -0.00006 -0.00001 0.00001 0.00010 -0.00008 -0.00007 -0.00007 0.00023 0.00014 0.00021 0.00013 0.00023 0.00015 0.00015 0.00019 0.00005 -0.00004 0.00014 0.00005 -0.00012 -0.00014 -0.00008 -0.00010 -0.00020 -0.00020 -0.00013 -0.00014 0.00006 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00005 -0.00007 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00009 -0.00003 0.00005 0.00013 -0.00018 -0.00026 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00004 0.00006 0.00003 0.00002 -0.00001 0.00001 0.00004 0.00003 0.00000 0.00004 0.00004 0.00001 -0.00007 0.00005 0.00002 -0.00013 -0.00008 0.00004 0.00002 -0.00011 -0.00000 -0.00001 -0.00000 0.00010 -0.00012 0.00001 -0.00008 0.00005 0.00012 0.00004 0.00008 0.00008 0.00019 0.00009 0.00015 0.00005 0.00017 0.00007 -0.00029 -0.00024 0.00003 0.00002 0.00018 0.00016 0.00015 0.00016 0.00016 0.00017 -0.00010 -0.00009 -0.00005 -0.00004 -0.00009 -0.00004 -0.00018 -0.00013 0.00000 0.00002 0.00005 -0.00005 -0.00003 -0.00024 -0.00000 0.00006 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00010 0.00000 0.00005 -0.00003 -0.00019 -0.00032 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00006 0.00000 0.00014 0.00013 0.00007 0.00000 0.00001 0.00003 0.00007 0.00003 0.00003 0.00008 0.00012 0.00001 -0.00013 0.00009 0.00003 -0.00016 -0.00002 0.00005 -0.00004 -0.00006 -0.00010 0.00004 -0.00003 0.00008 -0.00007 -0.00005 -0.00009 0.00005 0.00022 -0.00003 0.00000 0.00000 0.00042 0.00023 0.00037 0.00018 0.00040 0.00022 -0.00014 -0.00005 0.00008 -0.00002 0.00031 0.00022 0.00003 0.00002 0.00008 0.00006 -0.00030 -0.00030 -0.00019 -0.00018 -0.00002 0.00000 -0.00017 -0.00014 2.64947 2.73926 2.70881 2.71770 3.12361 2.91163 1.82474 1.93541 1.87590 1.84376 1.82763 1.82654 1.83683 2.06148 1.92235 1.92401 2.96177 2.58168 2.97393 1.82744 1.82933 1.83548 1.87761 1.90485 1.98276 1.86594 1.94215 1.88691 2.02024 2.01438 1.95926 1.93976 1.87916 1.83704 1.91524 1.90582 1.83975 1.89820 1.93466 1.83428 1.93210 1.80539 1.85116 1.94075 1.94553 1.83857 1.74912 3.02343 2.88461 3.12862 3.03730 2.98926 3.15448 3.11098 3.14290 3.05364 3.10096 0.91090 -1.13316 3.09324 -3.08345 0.95264 1.07755 -1.16955 -0.96652 3.06957 -1.49834 0.49896 2.29524 0.28059 -1.73837 2.53016 -0.01934 -1.99126 1.99035 0.01843 -2.67918 1.57229 -0.68378 -2.71549 -1.80293 0.11286 2.47406 -1.89333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.000854 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.294636e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.402 1.4495 1.4334 1.4382 1.653 1.5409 0.9656 1.0241 0.9927 0.9757 0.9671 0.9666 0.972 1.0908 1.0173 1.0181 1.5673 1.3663 1.5739 0.967 0.968 0.9713 -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 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.5787 109.1402 113.6043 106.9141 111.2736 108.1115 115.7431 115.4081 112.2535 111.14 107.6676 105.2528 109.7308 109.1937 105.4082 108.7546 110.8409 105.0957 110.7082 103.4358 106.0618 111.2062 111.4717 105.3394 100.2195 -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 3 13 11 13 5 3 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 8 2 1 1 22 8 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.2328 -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 = 0.0 165.282 179.2542 174.0263 171.2677 180.7423 178.2489 180.08 174.9576 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 52.193 -64.9255 177.2294 -176.6926 54.5691 61.7178 -67.0205 -55.4009 175.8608 -85.8406 28.5913 131.5031 16.0775 -99.6191 144.9554 -1.1102 -114.0917 114.034 1.0525 -153.4884 90.1027 -39.1668 -155.5757 -103.2989 6.4665 141.763 -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) -0.0199065807 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:.6128,.1063,-.7583;1.8798,.3163,-1.2959;.2788,-1.2801,-.9852;.6312,.3289,.6208;-.3892,.9681,-1.3471;-1.7219,1.2008,-.7;1.3941,-2.3597,-.6652;2.5011,-.937,1.6818;-3.3388,4.0471,.9509;-2.7506,-.7195,1.9218;2.1492,-2.9241,-.3364;2.7923,-2.9886,-1.0613;-2.6162,1.3663,-.2194;-2.721,2.3712,-.0673;2.6156,-2.3568,.4789;-2.5511,.8968,.6873;-2.8665,3.8843,.126;-3.4507,4.2274,-.5605;3.1323,-1.6446,1.4884;3.9277,-1.1923,1.1749;-2.3496,.1533,2.0085;-1.4006,-.0182,2.0429;-.4902,.8492,-2.2979; 0.000000 1.392340 0.000000 1.444001 2.282204 0.000000 1.397025 2.287581 2.300515 0.000000 1.446855 2.361308 2.373109 2.307025 0.000000 2.579194 3.756336 3.199872 2.835835 1.499711 0.000000 2.588503 2.791965 1.584908 3.076428 3.836620 4.731627 0.000000 3.256995 3.289878 3.488483 2.494956 4.599706 5.298811 2.959384 0.000000 5.836611 6.797112 6.724166 5.449283 4.843669 3.666197 8.127677 7.712320 0.000000 4.379106 5.732974 4.235789 3.771992 4.371491 3.408750 5.153711 5.261694 4.899901 0.000000 3.423671 3.390199 2.573316 3.715125 4.755405 5.668535 0.998362 2.854002 8.965026 5.828084 0.000000 3.797425 3.436586 3.040154 4.301803 5.085181 6.169281 1.583480 3.437763 9.546729 6.691103 0.971248 0.000000 3.507702 4.740791 3.996336 3.511030 2.527788 1.028592 5.492192 5.925053 3.013013 2.992233 6.413213 6.994674 0.000000 4.089148 5.186454 4.813858 3.985142 3.007306 1.663807 6.298644 6.424447 2.055945 3.675566 7.199339 7.753172 1.021727 0.000000 3.407163 3.291956 2.960348 3.342337 4.839232 5.732444 1.673596 1.864437 8.757167 5.792986 1.097231 1.674023 6.459161 7.150640 0.000000 3.567183 4.889106 3.942682 3.233239 2.969524 1.644613 5.291396 5.465960 3.257927 2.043549 6.143251 6.834186 1.023179 1.664985 6.109380 0.000000 5.211549 6.105674 6.148039 5.011896 4.100124 3.032049 7.600394 7.380780 0.964406 4.943017 8.468998 8.981520 2.553855 1.532310 8.314393 3.056089 0.000000 5.790910 6.652213 6.664997 5.766780 4.540341 3.488319 8.177614 8.192868 1.526235 5.578887 9.085834 9.554928 2.999770 2.054574 9.012921 3.668696 0.964576 0.000000 3.802765 3.628516 3.793969 3.301978 5.221789 6.037320 2.858418 0.967755 8.634793 5.970937 2.435826 2.902159 6.710220 7.266890 1.339163 6.277074 8.271030 9.056197 0.000000 4.051159 3.546033 4.241266 3.672580 5.446362 6.415626 3.341850 1.535293 8.961176 6.736504 2.906243 3.084852 7.163247 7.644980 1.887399 6.824698 8.545854 9.317994 0.967212 0.000000 4.053739 5.369698 4.233864 3.292642 3.970814 2.971095 5.242054 4.982467 4.154324 0.964467 5.933590 6.762720 2.550708 3.060371 5.770082 1.529336 4.210846 4.940704 5.792611 6.473759 0.000000 3.451839 4.692557 3.685360 2.504122 3.672549 3.018731 4.541598 4.024631 4.634199 1.526135 5.167699 6.003240 2.917617 3.450435 4.903544 1.999609 4.588334 5.385721 4.847629 5.524653 0.965021 0.000000 2.034430 2.627708 2.616942 3.169680 0.963493 2.047924 4.063692 5.289240 5.375454 5.037438 5.005137 5.199299 3.017812 3.502636 5.256901 3.627850 4.553410 4.816151 5.803215 5.978734 4.742023 4.519210 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:-.5083,-.8231,-.0103;-1.3555,-1.7389,.6078;-1.1512,-.4078,-1.2348;-.3443,.3042,.7985;.798,-1.3782,-.291;1.9834,-.513,-.6001;-2.6911,-.0405,-1.1605;-2.5626,1.1783,1.5331;5.094,.3391,1.1432;1.5996,2.8132,-1.2396;-3.6236,.2445,-.9463;-4.1753,-.5547,-.9597;2.7859,.105,-.7793;3.5168,-.1075,-.0978;-3.5946,.6171,.0853;2.4567,1.0618,-.6278;4.6071,-.4626,.9186;5.2576,-1.029,.4869;-3.5058,1.0921,1.3342;-3.8307,.4183,1.9473;1.8571,2.4476,-.385;1.0218,2.2703,.0644;.7748,-2.143,-.8766; 1.3549221 0.3974853 0.3655415 -24.65678 -24.64542 -24.64222 -19.20180 -19.17420 -19.17319 -19.15430 -19.15415 -19.12699 -6.85610 -1.20751 -1.16457 -1.15845 -1.10386 -1.08095 -1.06079 -1.04477 -1.03867 -1.01309 -0.60373 -0.59344 -0.57961 -0.57868 -0.57226 -0.56975 -0.55466 -0.55376 -0.53557 -0.50851 -0.50215 -0.45837 -0.44983 -0.43557 -0.42630 -0.42215 -0.42102 -0.41684 -0.40038 -0.39546 -0.38955 -0.37479 -0.36594 -0.36421 -0.35535 -0.34748 -0.32947 -0.01132 0.00838 0.01895 0.02870 0.04326 0.06808 0.08209 0.09235 0.10772 0.11098 0.11682 0.12749 0.13096 0.13524 0.13887 0.15129 0.15442 0.15694 0.16077 0.16399 0.17119 0.17652 0.18617 0.19632 0.20011 0.21254 0.21435 0.22305 0.22454 0.22659 0.24014 0.24166 0.25461 0.26220 0.26686 0.27533 0.27922 0.28466 0.28786 0.29686 0.29744 0.30832 0.32471 0.33296 0.34367 0.34737 0.36188 0.36819 0.38059 0.38905 0.41280 0.42911 0.43796 0.45780 0.47131 0.48201 0.48698 0.49446 0.50223 0.50442 0.51516 0.52450 0.52988 0.54451 0.54488 0.55537 0.57824 0.60014 0.60841 0.62074 0.63433 0.65180 0.66963 0.75789 0.87643 0.91011 0.91827 0.92962 0.93581 0.94590 0.96187 0.96735 0.97819 0.99280 0.99424 0.99870 1.01404 1.02929 1.04117 1.05481 1.08555 1.09059 1.10199 1.12492 1.16113 1.18382 1.21415 1.22910 1.24500 1.26447 1.28106 1.30031 1.31493 1.32773 1.33142 1.34452 1.36255 1.36883 1.38685 1.39555 1.41333 1.42287 1.43316 1.44025 1.45248 1.45912 1.46516 1.48423 1.49169 1.50907 1.54593 1.55400 1.57795 1.59604 1.60435 1.62953 1.64442 1.66581 1.67993 1.71036 1.72896 1.77552 1.78324 1.81166 1.85096 1.88154 1.90979 1.92944 1.94713 1.96478 1.97016 1.98901 2.02695 2.02969 2.04097 2.07187 2.10319 2.11954 2.18885 2.21068 2.26950 2.27115 2.32268 2.33705 2.35985 2.40373 2.48898 2.55969 2.58463 2.59632 2.61004 2.61401 2.62427 2.62952 2.68827 2.70455 2.77441 2.78896 2.82390 2.82855 3.08658 3.10231 3.11839 3.13337 3.13991 3.16245 3.18334 3.22466 3.22493 3.24745 3.26355 3.27204 3.29125 3.29272 3.29497 3.30791 3.45215 3.48920 3.52331 3.62717 3.65390 3.70297 3.74764 3.77547 3.79174 3.79995 3.82691 3.83354 3.84066 3.85073 3.85667 3.86749 3.87122 3.87403 3.88517 3.91179 3.91832 3.97020 4.03538 4.09514 4.23096 4.25284 4.37857 4.64443 4.66359 4.93799 4.95293 4.96210 5.01954 5.09482 5.11403 5.27889 5.32751 5.35707 5.39347 5.54298 5.56550 5.58331 5.59228 5.61320 5.76263 5.78990 5.82831 6.29056 6.30237 6.37655 6.41555 6.43252 6.47195 6.52806 6.57019 6.61975 14.55937 49.83279 49.83803 49.86618 49.86905 49.90495 49.93855 66.82835 66.84326 66.84480 1-A. 0.4034 2.3582 -1.2832 2.7149 30.9528 -52.3842 -54.2870 3.2683 -4.6154 3.5668 56.1923 -27.1447 -29.0476 3.2683 -4.6154 3.5668 104.7698 7.5928 10.5467 21.3322 -42.6870 33.1949 -24.6069 10.0601 -28.2728 -5.6908 -256.7466 -510.3267 -285.8779 85.8976 101.1267 -18.3686 -19.5943 -56.3259 1.5748 -496.4882 -385.6888 -116.7011 47.4360 -13.3824 34.8516 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:.6836,.1956,-.9474;1.9478,.1867,-1.5534;.1278,-1.1371,-1.0744;.8363,.4519,.4547;-.2075,1.1863,-1.4885;-1.582,1.2864,-.7992;1.0947,-2.3711,-.5504;2.1179,-.5615,1.3648;-3.5773,3.7584,1.1668;-1.9516,-.9112,1.8647;1.734,-2.944,-.0519;2.4089,-3.2495,-.681;-2.4479,1.2846,-.2524;-2.694,2.2421,-.0127;2.1915,-2.2864,.6885;-2.2264,.7795,.6034;-3.0535,3.7228,.3546;-3.6166,4.1168,-.3258;2.6028,-1.3703,1.615;3.5424,-1.1629,1.5091;-1.6491,.0067,1.847;-.7102,-.0369,1.6021;-.303,1.1081,-2.4462; 0.000000 1.402038 0.000000 1.449544 2.300971 0.000000 1.433416 2.310472 2.316221 0.000000 1.438171 2.376726 2.383749 2.324806 0.000000 2.518804 3.773269 2.978608 2.848941 1.540898 0.000000 2.629606 2.876864 1.652960 3.007765 3.902726 4.539130 0.000000 2.824301 3.017391 3.200258 1.870286 4.074773 4.667641 2.826674 0.000000 5.942880 7.119218 6.535757 5.560513 5.002162 3.735963 7.896031 7.150939 0.000000 4.009627 5.300440 3.607398 3.408598 4.322723 3.473128 4.152639 4.115011 4.993498 0.000000 3.429646 3.478740 2.624933 3.548900 4.784650 5.426785 0.992688 2.798361 8.638092 4.624843 0.000000 3.862249 3.575105 3.133821 4.178988 5.212934 6.042830 1.586168 3.390562 9.400029 5.564469 0.972015 0.000000 3.387496 4.713875 3.629688 3.461098 2.560701 1.024144 5.099364 5.183669 3.067416 3.090356 5.950608 6.658195 0.000000 4.058283 5.305183 4.528653 3.985708 3.078222 1.663944 5.993779 5.736906 2.114333 3.744234 6.819400 7.526285 1.017259 0.000000 3.333188 3.346888 2.947441 3.064232 4.749118 5.405249 1.656834 1.854211 8.369381 4.521027 1.090834 1.688387 5.929699 6.698256 0.000000 3.348701 4.735770 3.468513 3.083746 2.935581 1.624652 4.720988 4.609931 3.319021 2.127230 5.475283 6.274533 1.018112 1.654492 5.378177 0.000000 5.301075 6.415389 5.981702 5.083176 4.234402 3.071280 7.427128 6.791089 0.967140 4.996863 8.217720 8.917617 2.584520 1.567314 7.983173 3.067371 0.000000 5.852624 6.922088 6.494914 5.819636 4.643433 3.517825 8.021198 7.591359 1.535471 5.731579 8.863300 9.523439 3.064673 2.112709 8.704176 3.732709 0.967040 0.000000 3.563874 3.590540 3.662340 2.790616 4.905695 5.513508 2.822241 0.975672 8.043516 4.584293 2.451461 2.973336 6.003805 6.614754 1.366267 5.382064 7.715046 8.517957 0.000000 4.006581 3.707160 4.281900 3.323049 5.344737 6.130789 3.419485 1.552953 8.661773 5.511255 2.979827 3.230408 6.706509 7.266532 1.939231 6.154083 8.289059 9.082559 0.968038 0.000000 3.644935 4.953095 3.605540 2.883394 3.820413 2.940175 4.350863 3.840049 4.272711 0.966558 4.874149 5.784607 2.584326 3.089893 4.620629 1.573904 4.243733 5.048258 4.475352 5.332355 0.000000 2.914908 4.131912 3.012704 1.986770 3.361737 2.877093 3.652373 2.886155 4.776408 1.540887 4.142571 5.026234 2.864519 3.425939 3.783456 1.990733 4.602479 5.423752 3.571303 4.400143 0.971287 0.000000 2.013099 2.590836 2.666190 3.184904 0.965610 2.092843 4.201533 4.813764 5.549616 5.037833 5.128546 5.427695 3.073185 3.595082 5.250866 3.620410 4.716524 4.952560 5.574918 5.965674 4.632138 4.226825 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:-.4866,-1.0177,.099;-1.4347,-1.8961,.6424;-.9738,-.5965,-1.1996;-.4109,.1568,.9171;.8329,-1.5818,.0034;1.9248,-.6257,-.5142;-2.5133,.0047,-1.2284;-2.0303,.9672,1.3851;5.0867,.9592,.6889;.7501,2.5724,-1.189;-3.3659,.4699,-1.0232;-4.078,-.1909,-1.0566;2.5704,.0995,-.8401;3.3994,.0985,-.2507;-3.2532,.8386,-.0027;2.0765,.9801,-.709;4.6659,.0885,.6726;5.3397,-.5102,.3223;-2.9303,1.3135,1.237;-3.4869,.914,1.9209;1.1438,2.206,-.3859;.4172,1.7534,.073;.8399,-2.4151,-.4843; 1.3256896 0.4520178 0.4043660 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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 1.58726080e-01 9.27802697e-01 -5.04866972e-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 -0.007048242 0.004465952 -0.002533977 0.009432674 0.001150931 -0.004044465 -0.003581875 -0.006003008 -0.001648107 -0.000154024 -0.000028878 0.009464038 -0.001062828 0.001555051 -0.000684008 0.000719837 0.000253085 0.000256102 0.001453721 -0.001286297 0.001007353 -0.002596771 0.001904093 0.000683575 -0.000847039 0.000759556 0.003181776 -0.001901814 -0.002604723 0.000556121 -0.000433729 0.000506799 -0.001576703 -0.000157579 -0.000979980 -0.000575189 -0.000772250 0.000059149 0.000643128 0.000121755 -0.002309304 -0.000106037 -0.000312468 -0.001599321 -0.000910607 -0.000277319 0.001017295 -0.002233323 0.001164218 0.000589397 -0.000371712 -0.001047892 0.001417128 -0.002547496 0.000756240 0.000489663 0.001546348 0.002213178 0.000502995 -0.000093377 -0.001117200 0.000934720 0.001161790 0.004373808 -0.000038000 0.000085388 0.001075599 -0.000756305 -0.001260619 0.009464038 0.002502807 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.015752759676 -784.015753877179 -0.000001117503 -784.015753882682 -0.000000005503 -784.015753887604 -0.000000004922 -784.015753887871 -0.000000000267 -784.015753887897 -0.000000000027 -784.015753888 6 7.814004398360e+02 -3.197925580395e+03 9.563958212542e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13094.200S Thu Jun 29 01:01:09 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 0.982008 -0.431744 -0.470705 -0.444275 -0.813416 0.543160 0.394430 0.347425 0.338115 0.329661 -0.545615 0.368905 -0.738673 0.534224 0.580392 0.517518 -0.639821 0.341001 -0.576045 0.338063 -0.618639 0.337286 0.326745 1.00000 -24.66031 -24.65800 -24.64682 -19.20734 -19.18244 -19.16659 -19.15297 -19.14898 -19.13232 -6.86618 -1.20962 -1.16883 -1.16209 -1.10723 -1.08721 -1.05317 -1.03968 -1.03469 -1.01864 -0.60746 -0.59543 -0.58624 -0.58401 -0.57666 -0.56454 -0.55269 -0.55194 -0.53623 -0.50977 -0.50618 -0.45557 -0.45053 -0.43777 -0.43240 -0.42546 -0.41799 -0.41725 -0.40395 -0.40142 -0.39514 -0.38121 -0.37013 -0.36213 -0.35376 -0.34508 -0.33430 -0.01068 0.01072 0.02018 0.02984 0.04328 0.07198 0.08129 0.09558 0.10310 0.10849 0.11761 0.12691 0.13553 0.13754 0.14002 0.14933 0.15300 0.15876 0.16678 0.17119 0.17556 0.17958 0.19000 0.19609 0.20518 0.20969 0.21449 0.22427 0.23072 0.23504 0.23822 0.25185 0.25466 0.25778 0.26606 0.26942 0.27439 0.28019 0.28395 0.29068 0.30239 0.31435 0.32051 0.32815 0.34062 0.34343 0.34974 0.37231 0.38790 0.39366 0.40783 0.43311 0.45959 0.46762 0.47713 0.48093 0.48998 0.49493 0.49894 0.50157 0.51735 0.52058 0.52790 0.53219 0.54138 0.55013 0.56459 0.60870 0.62145 0.62409 0.64719 0.66407 0.66960 0.75330 0.87972 0.91347 0.91853 0.93206 0.93859 0.95708 0.96648 0.97467 0.97761 0.99411 1.00996 1.01228 1.02003 1.04238 1.05058 1.07013 1.08517 1.09249 1.10733 1.14836 1.15631 1.19163 1.21256 1.21815 1.24520 1.25325 1.27393 1.30354 1.31141 1.31802 1.33850 1.34249 1.36169 1.37121 1.38093 1.39011 1.41295 1.41422 1.43004 1.43812 1.44505 1.45754 1.46530 1.48380 1.49689 1.49699 1.54463 1.56880 1.57570 1.58534 1.60147 1.62216 1.63692 1.65107 1.69215 1.72308 1.74108 1.77554 1.77931 1.81645 1.84575 1.87784 1.91436 1.92195 1.96338 1.98175 1.98667 2.00894 2.03255 2.05765 2.06776 2.08842 2.14655 2.16015 2.18273 2.20527 2.24625 2.26115 2.29131 2.37034 2.38490 2.39114 2.50582 2.55926 2.57580 2.60111 2.60552 2.62779 2.65852 2.66656 2.68780 2.71555 2.75658 2.78422 2.81334 2.82123 3.09479 3.09856 3.11113 3.11944 3.13032 3.15768 3.18658 3.19829 3.21212 3.24268 3.25900 3.26645 3.28657 3.29724 3.31755 3.32074 3.46795 3.47945 3.52075 3.63887 3.66649 3.69519 3.75966 3.77035 3.79566 3.80583 3.82530 3.82994 3.83778 3.84767 3.85479 3.86293 3.86441 3.87001 3.88210 3.90843 3.90926 3.95068 3.97797 4.08130 4.20211 4.22140 4.35169 4.63831 4.64953 4.94442 4.95329 4.97099 5.02450 5.09502 5.10535 5.28554 5.32105 5.36271 5.37683 5.53302 5.58180 5.58401 5.60541 5.60944 5.70770 5.74222 5.77902 6.29042 6.33347 6.37640 6.42077 6.43995 6.50292 6.57874 6.59989 6.60612 14.52952 49.82225 49.83202 49.86740 49.87013 49.89408 49.94091 66.82165 66.84029 66.84226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.947474 -0.414305 -0.465484 -0.464199 -0.747781 0.503936 0.383392 0.350383 0.339750 0.327097 -0.502626 0.373212 -0.687417 0.543215 0.566757 0.500628 -0.652217 0.342609 -0.619054 0.346033 -0.640090 0.340824 0.327863 1.00000 1.51087864e-02 9.80268221e-01 -1.01606056e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0384 2.4916 -2.5826 3.5888 29.9723 -56.4026 -56.7605 -0.0106 -4.1480 2.9212 57.7026 -28.6724 -29.0302 -0.0106 -4.1480 2.9212 101.7458 -8.0910 8.0467 28.6499 6.3945 4.5460 -32.8555 11.0513 -24.6098 -6.5471 71.2954 -559.2753 -275.1972 107.6135 19.4884 -13.8994 -12.4418 -47.1791 2.8403 -430.0648 -361.2300 -130.9246 66.2215 2.2808 7.2596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0157539 4.368E-9 1.008E-5 15.8547542,3.9568124,-19.8115666,-32.5988056,1.2901681,0.6863049 C01 [X(B1F3H13O6)] -0.894493 -0.969355 0.5037522 -0.000009732 0.000006321 -0.000023015 0.000003699 -0.000002831 0.000008724 0.000004913 -0.000002234 0.000007036 -0.000004102 -0.000001805 0.000018431 0.000009354 -0.000013729 0.000008355 0.000020048 -0.000000117 -0.000022640 0.000002592 -0.000011056 0.000008124 -0.000004787 -0.000000744 0.000010784 0.000002320 0.000013683 -0.000017883 -0.000010095 0.000006720 -0.000000108 -0.000008988 -0.000001996 -0.000000696 -0.000006294 -0.000004571 0.000011710 -0.000003818 0.000005702 0.000002660 0.000000706 0.000006286 -0.000017457 0.000014529 0.000013386 0.000033910 0.000005602 -0.000001230 -0.000000081 0.000000220 -0.000003702 0.000001202 0.000008101 -0.000002098 -0.000019947 -0.000018643 -0.000003751 -0.000001133 -0.000004535 -0.000008901 0.000007581 -0.000002890 0.000000959 -0.000014654 -0.000002431 0.000006963 -0.000000980 0.000004233 -0.000001255 0.000000076 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:.6836,.1956,-.9474;1.9478,.1867,-1.5534;.1278,-1.1371,-1.0744;.8363,.4519,.4547;-.2075,1.1863,-1.4885;-1.582,1.2864,-.7992;1.0947,-2.3711,-.5504;2.1179,-.5615,1.3648;-3.5773,3.7584,1.1668;-1.9516,-.9112,1.8647;1.734,-2.944,-.0519;2.4089,-3.2495,-.681;-2.4479,1.2846,-.2524;-2.694,2.2421,-.0127;2.1915,-2.2864,.6885;-2.2264,.7795,.6034;-3.0535,3.7228,.3546;-3.6166,4.1168,-.3258;2.6028,-1.3703,1.615;3.5424,-1.1629,1.5091;-1.6491,.0067,1.847;-.7102,-.0369,1.6021;-.303,1.1081,-2.4462; Gaussian 16 GINC-CIBELES2-079 LAMSABHI Optimization basicity/ CONF95 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:.6836,.1956,-.9474;1.9478,.1867,-1.5534;.1278,-1.1371,-1.0744;.8363,.4519,.4547;-.2075,1.1863,-1.4885;-1.582,1.2864,-.7992;1.0947,-2.3711,-.5504;2.1179,-.5615,1.3648;-3.5773,3.7584,1.1668;-1.9516,-.9112,1.8647;1.734,-2.944,-.0519;2.4089,-3.2495,-.681;-2.4479,1.2846,-.2524;-2.694,2.2421,-.0127;2.1915,-2.2864,.6885;-2.2264,.7795,.6034;-3.0535,3.7228,.3546;-3.6166,4.1168,-.3258;2.6028,-1.3703,1.615;3.5424,-1.1629,1.5091;-1.6491,.0067,1.847;-.7102,-.0369,1.6021;-.303,1.1081,-2.4462; Optimization basicity/ CONF95 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/CONF95/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.402 1.4495 1.4334 1.4382 1.653 1.5409 0.9656 1.0241 0.9927 0.9757 0.9671 0.9666 0.972 1.0908 1.0173 1.0181 1.5673 1.3663 1.5739 0.967 0.968 0.9713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.5787 109.1402 113.6043 106.9141 111.2736 108.1115 115.7431 115.4081 112.2535 111.14 107.6676 105.2528 109.7308 109.1937 105.4082 108.7546 110.8409 105.0957 110.7082 103.4358 106.0618 111.2062 111.4717 105.3394 100.2195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 13 11 13 5 3 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 8 2 1 1 22 8 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.2328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.282 179.2542 174.0263 171.2677 180.7423 178.2489 180.08 174.9576 177.6591 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 52.193 -64.9255 177.2294 -176.6926 54.5691 61.7178 -67.0205 -55.4009 175.8608 -85.8406 28.5913 131.5031 16.0775 -99.6191 144.9554 -1.1102 -114.0917 114.034 1.0525 -153.4884 90.1027 -39.1668 -155.5757 -103.2989 6.4665 141.763 -108.4716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00137 0.00139 0.00182 0.00252 0.00380 0.00610 0.00831 0.00980 0.01351 0.01451 0.01573 0.01596 0.01819 0.01863 0.02063 0.02666 0.02741 0.02848 0.02917 0.03002 0.03369 0.03414 0.03501 0.03848 0.04011 0.04555 0.04988 0.05230 0.05381 0.06530 0.07074 0.07329 0.07529 0.08364 0.08687 0.08708 0.08952 0.09241 0.10129 0.10874 0.13998 0.17123 0.19494 0.23878 0.25234 0.28590 0.30212 0.34776 0.37000 0.38258 0.38796 0.42693 0.47504 0.49936 0.50502 0.51727 0.52031 0.52195 0.52237 0.52661 0.55657 0.83933 Angle between quadratic step and forces= 59.92 degrees. 1 2 0.00066372 0.00000032 0.00000020 0.00000002 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 2.64947 2.73924 2.70876 2.71775 3.12364 2.91188 1.82474 1.93535 1.87591 1.84375 1.82763 1.82653 1.83684 2.06138 1.92234 1.92395 2.96179 2.58187 2.97425 1.82744 1.82933 1.83547 1.87760 1.90486 1.98277 1.86600 1.94209 1.88690 2.02010 2.01425 1.95919 1.93976 1.87915 1.83701 1.91516 1.90579 1.83972 1.89813 1.93454 1.83427 1.93222 1.80530 1.85113 1.94091 1.94555 1.83852 1.74916 3.02348 2.88472 3.12858 3.03733 2.98919 3.15455 3.11103 3.14299 3.05359 3.10074 0.91094 -1.13316 3.09324 -3.08387 0.95241 1.07718 -1.16973 -0.96693 3.06935 -1.49820 0.49901 2.29516 0.28061 -1.73868 2.52995 -0.01938 -1.99128 1.99027 0.01837 -2.67888 1.57259 -0.68359 -2.71531 -1.80291 0.11286 2.47423 -1.89319 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00014 0.00018 -0.00004 0.00092 -0.00056 -0.00000 0.00013 -0.00014 0.00004 -0.00001 -0.00001 -0.00003 0.00102 -0.00003 0.00004 0.00008 -0.00206 -0.00035 0.00000 0.00002 0.00000 0.00007 -0.00009 -0.00001 -0.00001 0.00010 -0.00007 0.00038 0.00027 0.00009 0.00000 -0.00010 -0.00007 0.00016 0.00007 0.00002 0.00004 0.00055 0.00002 -0.00053 0.00033 0.00009 -0.00023 0.00029 0.00012 0.00001 -0.00006 -0.00040 0.00004 -0.00002 0.00008 -0.00005 0.00002 -0.00016 -0.00008 0.00005 0.00009 0.00016 0.00020 0.00091 0.00058 0.00074 0.00042 0.00074 0.00042 -0.00031 -0.00029 -0.00020 -0.00027 0.00017 0.00010 0.00034 0.00013 0.00027 0.00007 -0.00063 -0.00065 -0.00051 -0.00053 -0.00058 -0.00034 -0.00071 -0.00047 -0.00001 -0.00014 0.00018 -0.00004 0.00092 -0.00056 -0.00000 0.00013 -0.00014 0.00004 -0.00001 -0.00001 -0.00003 0.00102 -0.00003 0.00004 0.00008 -0.00206 -0.00035 0.00000 0.00002 0.00000 0.00007 -0.00009 -0.00001 -0.00001 0.00010 -0.00007 0.00038 0.00027 0.00009 0.00000 -0.00010 -0.00007 0.00016 0.00007 0.00002 0.00004 0.00055 0.00002 -0.00053 0.00033 0.00009 -0.00023 0.00029 0.00012 0.00001 -0.00006 -0.00040 0.00004 -0.00002 0.00008 -0.00005 0.00002 -0.00016 -0.00008 0.00005 0.00009 0.00016 0.00020 0.00091 0.00058 0.00074 0.00042 0.00074 0.00042 -0.00031 -0.00029 -0.00020 -0.00027 0.00017 0.00010 0.00034 0.00013 0.00027 0.00007 -0.00063 -0.00065 -0.00051 -0.00053 -0.00058 -0.00034 -0.00071 -0.00047 2.64946 2.73910 2.70894 2.71771 3.12456 2.91132 1.82474 1.93548 1.87577 1.84379 1.82762 1.82652 1.83681 2.06239 1.92231 1.92400 2.96188 2.57981 2.97389 1.82744 1.82934 1.83547 1.87768 1.90477 1.98276 1.86599 1.94219 1.88684 2.02048 2.01452 1.95928 1.93976 1.87906 1.83694 1.91532 1.90586 1.83974 1.89817 1.93508 1.83429 1.93170 1.80563 1.85122 1.94068 1.94584 1.83864 1.74917 3.02343 2.88431 3.12862 3.03731 2.98927 3.15450 3.11106 3.14282 3.05350 3.10079 0.91103 -1.13300 3.09343 -3.08296 0.95299 1.07792 -1.16931 -0.96618 3.06977 -1.49851 0.49872 2.29497 0.28034 -1.73851 2.53005 -0.01904 -1.99114 1.99054 0.01844 -2.67951 1.57194 -0.68410 -2.71584 -1.80348 0.11253 2.47352 -1.89366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.001811 0.000664 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.543755e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 676.1231880264 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) -0.0212946378 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.402038 0.000000 1.449544 2.300971 0.000000 1.433416 2.310472 2.316221 0.000000 1.438171 2.376726 2.383749 2.324806 0.000000 2.518804 3.773269 2.978608 2.848941 1.540898 0.000000 2.629606 2.876864 1.652960 3.007765 3.902726 4.539130 0.000000 2.824301 3.017391 3.200258 1.870286 4.074773 4.667641 2.826674 0.000000 5.942880 7.119218 6.535757 5.560513 5.002162 3.735963 7.896031 7.150939 0.000000 4.009627 5.300440 3.607398 3.408598 4.322723 3.473128 4.152639 4.115011 4.993498 0.000000 3.429646 3.478740 2.624933 3.548900 4.784650 5.426785 0.992688 2.798361 8.638092 4.624843 0.000000 3.862249 3.575105 3.133821 4.178988 5.212934 6.042830 1.586168 3.390562 9.400029 5.564469 0.972015 0.000000 3.387496 4.713875 3.629688 3.461098 2.560701 1.024144 5.099364 5.183669 3.067416 3.090356 5.950608 6.658195 0.000000 4.058283 5.305183 4.528653 3.985708 3.078222 1.663944 5.993779 5.736906 2.114333 3.744234 6.819400 7.526285 1.017259 0.000000 3.333188 3.346888 2.947441 3.064232 4.749118 5.405249 1.656834 1.854211 8.369381 4.521027 1.090834 1.688387 5.929699 6.698256 0.000000 3.348701 4.735770 3.468513 3.083746 2.935581 1.624652 4.720988 4.609931 3.319021 2.127230 5.475283 6.274533 1.018112 1.654492 5.378177 0.000000 5.301075 6.415389 5.981702 5.083176 4.234402 3.071280 7.427128 6.791089 0.967140 4.996863 8.217720 8.917617 2.584520 1.567314 7.983173 3.067371 0.000000 5.852624 6.922088 6.494914 5.819636 4.643433 3.517825 8.021198 7.591359 1.535471 5.731579 8.863300 9.523439 3.064673 2.112709 8.704176 3.732709 0.967040 0.000000 3.563874 3.590540 3.662340 2.790616 4.905695 5.513508 2.822241 0.975672 8.043516 4.584293 2.451461 2.973336 6.003805 6.614754 1.366267 5.382064 7.715046 8.517957 0.000000 4.006581 3.707160 4.281900 3.323049 5.344737 6.130789 3.419485 1.552953 8.661773 5.511255 2.979827 3.230408 6.706509 7.266532 1.939231 6.154083 8.289059 9.082559 0.968038 0.000000 3.644935 4.953095 3.605540 2.883394 3.820413 2.940175 4.350863 3.840049 4.272711 0.966558 4.874149 5.784607 2.584326 3.089893 4.620629 1.573904 4.243733 5.048258 4.475352 5.332355 0.000000 2.914908 4.131912 3.012704 1.986770 3.361737 2.877093 3.652373 2.886155 4.776408 1.540887 4.142571 5.026234 2.864519 3.425939 3.783456 1.990733 4.602479 5.423752 3.571303 4.400143 0.971287 0.000000 2.013099 2.590836 2.666190 3.184904 0.965610 2.092843 4.201533 4.813764 5.549616 5.037833 5.128546 5.427695 3.073185 3.595082 5.250866 3.620410 4.716524 4.952560 5.574918 5.965674 4.632138 4.226825 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:-.4866,-1.0177,.099;-1.4347,-1.8961,.6424;-.9738,-.5965,-1.1996;-.4109,.1568,.9171;.8329,-1.5818,.0034;1.9248,-.6257,-.5142;-2.5133,.0047,-1.2284;-2.0303,.9672,1.3851;5.0867,.9592,.6889;.7501,2.5724,-1.189;-3.3659,.4699,-1.0232;-4.078,-.1909,-1.0566;2.5704,.0995,-.8401;3.3994,.0985,-.2507;-3.2532,.8386,-.0027;2.0765,.9801,-.709;4.6659,.0885,.6726;5.3397,-.5102,.3223;-2.9303,1.3135,1.237;-3.4869,.914,1.9209;1.1438,2.206,-.3859;.4172,1.7534,.073;.8399,-2.4151,-.4843; 1.3256896 0.4520178 0.4043660 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015753887908 -784.015753888 1 7.814004387357e+02 -3.197925551081e+03 9.563957930407e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.89D+01 8.32D-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= 1.75D+00 1.76D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.63D-02 1.74D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.97D-05 7.61D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.16D-08 2.95D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.07D-10 8.25D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.18D-14 3.63D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.07D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.505 -0.788 77.633 0.921 1.424 75.055 77.858 -0.002 74.442 0.172 1.182 71.915 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3617.300S Thu Jun 29 01:08:43 2023 -24.66031 -24.65800 -24.64682 -19.20734 -19.18244 -19.16659 -19.15297 -19.14898 -19.13232 -6.86618 -1.20962 -1.16883 -1.16209 -1.10723 -1.08721 -1.05317 -1.03968 -1.03469 -1.01864 -0.60746 -0.59543 -0.58624 -0.58401 -0.57666 -0.56454 -0.55269 -0.55194 -0.53623 -0.50977 -0.50618 -0.45557 -0.45053 -0.43777 -0.43240 -0.42546 -0.41799 -0.41725 -0.40395 -0.40142 -0.39514 -0.38121 -0.37013 -0.36213 -0.35376 -0.34508 -0.33430 -0.01068 0.01072 0.02018 0.02984 0.04328 0.07198 0.08129 0.09558 0.10310 0.10849 0.11761 0.12691 0.13553 0.13754 0.14002 0.14933 0.15300 0.15876 0.16678 0.17119 0.17556 0.17958 0.19000 0.19609 0.20518 0.20969 0.21449 0.22427 0.23072 0.23504 0.23822 0.25185 0.25466 0.25778 0.26606 0.26942 0.27439 0.28019 0.28395 0.29068 0.30239 0.31435 0.32051 0.32815 0.34062 0.34343 0.34974 0.37231 0.38790 0.39366 0.40783 0.43311 0.45959 0.46762 0.47713 0.48093 0.48998 0.49493 0.49894 0.50157 0.51735 0.52058 0.52790 0.53219 0.54138 0.55013 0.56459 0.60870 0.62145 0.62409 0.64719 0.66407 0.66960 0.75330 0.87972 0.91347 0.91853 0.93206 0.93859 0.95708 0.96648 0.97467 0.97761 0.99411 1.00996 1.01228 1.02003 1.04238 1.05058 1.07013 1.08517 1.09249 1.10733 1.14836 1.15631 1.19163 1.21256 1.21815 1.24520 1.25325 1.27393 1.30354 1.31141 1.31802 1.33850 1.34249 1.36169 1.37121 1.38093 1.39011 1.41295 1.41422 1.43004 1.43812 1.44505 1.45754 1.46530 1.48380 1.49689 1.49699 1.54463 1.56880 1.57570 1.58534 1.60147 1.62216 1.63692 1.65107 1.69215 1.72308 1.74108 1.77554 1.77931 1.81645 1.84575 1.87784 1.91436 1.92195 1.96338 1.98175 1.98667 2.00894 2.03255 2.05765 2.06776 2.08842 2.14655 2.16015 2.18273 2.20527 2.24625 2.26115 2.29131 2.37034 2.38490 2.39114 2.50582 2.55926 2.57580 2.60111 2.60552 2.62779 2.65852 2.66656 2.68780 2.71555 2.75658 2.78422 2.81334 2.82123 3.09479 3.09856 3.11113 3.11944 3.13032 3.15768 3.18658 3.19829 3.21212 3.24268 3.25900 3.26645 3.28657 3.29724 3.31755 3.32074 3.46795 3.47945 3.52075 3.63887 3.66649 3.69519 3.75966 3.77035 3.79566 3.80583 3.82530 3.82994 3.83778 3.84767 3.85479 3.86293 3.86441 3.87001 3.88210 3.90843 3.90926 3.95068 3.97797 4.08130 4.20211 4.22140 4.35169 4.63831 4.64953 4.94442 4.95329 4.97099 5.02450 5.09502 5.10535 5.28554 5.32105 5.36271 5.37683 5.53302 5.58180 5.58401 5.60541 5.60944 5.70770 5.74222 5.77902 6.29042 6.33347 6.37640 6.42077 6.43995 6.50292 6.57874 6.59989 6.60612 14.52952 49.82225 49.83202 49.86740 49.87013 49.89408 49.94091 66.82165 66.84029 66.84226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.947474 -0.414305 -0.465484 -0.464199 -0.747781 0.503936 0.383392 0.350383 0.339750 0.327097 -0.502626 0.373212 -0.687417 0.543215 0.566757 0.500628 -0.652218 0.342609 -0.619054 0.346033 -0.640090 0.340824 0.327863 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.947474 -0.414305 -0.465484 -0.464199 -0.419918 0.820735 0.860363 0.030142 0.077362 0.027831 1.00000 1.51087952e-02 9.80268365e-01 -1.01606043e+00 8.25052375e+01 -7.87570293e-01 7.76333750e+01 9.21105632e-01 1.42417858e+00 7.50545588e+01 0.0006 0.0007 0.0011 1.9034 7.5998 15.2934 25.8022 29.9867 48.3368 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 -784.0157539 7.33E-10 1.008E-5 0.1715963 0.1903314 -783.8254225 -783.8244783 -783.8923398 15.8547546,3.956812,-19.8115666,-32.5988058,1.2901686,0.6863048 C01 [X(B1F3H13O6)] -0.894493 -0.9693549 0.5037524 2.3199017 -0.0602069 0.0099388 -0.2096039 2.4114893 -0.083492 0.0562198 -0.1213569 2.2549055 -1.2208142 0.0151861 0.2836188 0.0688241 -0.616684 0.0104547 0.2619595 0.0246211 -0.7255984 -0.7591096 -0.079512 -0.084645 -0.0167866 -1.4685067 0.0687156 -0.0736814 0.0473093 -0.621396 -0.7482074 0.0607647 -0.0905295 0.0430771 -0.6574466 -0.0233582 -0.0862156 -0.0272614 -1.3609542 -1.4538765 0.3151995 0.0413759 0.3228737 -1.128689 0.2331612 0.0016159 0.2199245 -0.9536726 1.3091551 -0.1283693 -0.5491698 -0.0774688 0.359654 0.0768882 -0.5829437 0.1119485 0.7346169 0.7120246 -0.3323735 0.1926126 -0.2690546 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6836,.1956,-.9474;1.9478,.1867,-1.5534;.1278,-1.1371,-1.0744;.8363,.4519,.4547;-.2075,1.1863,-1.4885;-1.582,1.2864,-.7992;1.0947,-2.3711,-.5504;2.1179,-.5615,1.3648;-3.5773,3.7584,1.1668;-1.9516,-.9112,1.8647;1.734,-2.944,-.0519;2.4089,-3.2495,-.681;-2.4479,1.2846,-.2524;-2.694,2.2421,-.0127;2.1915,-2.2864,.6885;-2.2264,.7795,.6034;-3.0535,3.7228,.3546;-3.6166,4.1168,-.3258;2.6028,-1.3703,1.615;3.5424,-1.1629,1.5091;-1.6491,.0067,1.847;-.7102,-.0369,1.6021;-.303,1.1081,-2.4462; Gaussian 16 29-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:.6836,.1956,-.9474;1.9478,.1867,-1.5534;.1278,-1.1371,-1.0744;.8363,.4519,.4547;-.2075,1.1863,-1.4885;-1.582,1.2864,-.7992;1.0947,-2.3711,-.5504;2.1179,-.5615,1.3648;-3.5773,3.7584,1.1668;-1.9516,-.9112,1.8647;1.734,-2.944,-.0519;2.4089,-3.2495,-.681;-2.4479,1.2846,-.2524;-2.694,2.2421,-.0127;2.1915,-2.2864,.6885;-2.2264,.7795,.6034;-3.0535,3.7228,.3546;-3.6166,4.1168,-.3258;2.6028,-1.3703,1.615;3.5424,-1.1629,1.5091;-1.6491,.0067,1.847;-.7102,-.0369,1.6021;-.303,1.1081,-2.4462; 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/ CONF95 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 46 676.1231880264 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) -0.0212946378 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402038 0.000000 1.449544 2.300971 0.000000 1.433416 2.310472 2.316221 0.000000 1.438171 2.376726 2.383749 2.324806 0.000000 2.518804 3.773269 2.978608 2.848941 1.540898 0.000000 2.629606 2.876864 1.652960 3.007765 3.902726 4.539130 0.000000 2.824301 3.017391 3.200258 1.870286 4.074773 4.667641 2.826674 0.000000 5.942880 7.119218 6.535757 5.560513 5.002162 3.735963 7.896031 7.150939 0.000000 4.009627 5.300440 3.607398 3.408598 4.322723 3.473128 4.152639 4.115011 4.993498 0.000000 3.429646 3.478740 2.624933 3.548900 4.784650 5.426785 0.992688 2.798361 8.638092 4.624843 0.000000 3.862249 3.575105 3.133821 4.178988 5.212934 6.042830 1.586168 3.390562 9.400029 5.564469 0.972015 0.000000 3.387496 4.713875 3.629688 3.461098 2.560701 1.024144 5.099364 5.183669 3.067416 3.090356 5.950608 6.658195 0.000000 4.058283 5.305183 4.528653 3.985708 3.078222 1.663944 5.993779 5.736906 2.114333 3.744234 6.819400 7.526285 1.017259 0.000000 3.333188 3.346888 2.947441 3.064232 4.749118 5.405249 1.656834 1.854211 8.369381 4.521027 1.090834 1.688387 5.929699 6.698256 0.000000 3.348701 4.735770 3.468513 3.083746 2.935581 1.624652 4.720988 4.609931 3.319021 2.127230 5.475283 6.274533 1.018112 1.654492 5.378177 0.000000 5.301075 6.415389 5.981702 5.083176 4.234402 3.071280 7.427128 6.791089 0.967140 4.996863 8.217720 8.917617 2.584520 1.567314 7.983173 3.067371 0.000000 5.852624 6.922088 6.494914 5.819636 4.643433 3.517825 8.021198 7.591359 1.535471 5.731579 8.863300 9.523439 3.064673 2.112709 8.704176 3.732709 0.967040 0.000000 3.563874 3.590540 3.662340 2.790616 4.905695 5.513508 2.822241 0.975672 8.043516 4.584293 2.451461 2.973336 6.003805 6.614754 1.366267 5.382064 7.715046 8.517957 0.000000 4.006581 3.707160 4.281900 3.323049 5.344737 6.130789 3.419485 1.552953 8.661773 5.511255 2.979827 3.230408 6.706509 7.266532 1.939231 6.154083 8.289059 9.082559 0.968038 0.000000 3.644935 4.953095 3.605540 2.883394 3.820413 2.940175 4.350863 3.840049 4.272711 0.966558 4.874149 5.784607 2.584326 3.089893 4.620629 1.573904 4.243733 5.048258 4.475352 5.332355 0.000000 2.914908 4.131912 3.012704 1.986770 3.361737 2.877093 3.652373 2.886155 4.776408 1.540887 4.142571 5.026234 2.864519 3.425939 3.783456 1.990733 4.602479 5.423752 3.571303 4.400143 0.971287 0.000000 2.013099 2.590836 2.666190 3.184904 0.965610 2.092843 4.201533 4.813764 5.549616 5.037833 5.128546 5.427695 3.073185 3.595082 5.250866 3.620410 4.716524 4.952560 5.574918 5.965674 4.632138 4.226825 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:-.4866,-1.0177,.099;-1.4347,-1.8961,.6424;-.9738,-.5965,-1.1996;-.4109,.1568,.9171;.8329,-1.5818,.0034;1.9248,-.6257,-.5142;-2.5133,.0047,-1.2284;-2.0303,.9672,1.3851;5.0867,.9592,.6889;.7501,2.5724,-1.189;-3.3659,.4699,-1.0232;-4.078,-.1909,-1.0566;2.5704,.0995,-.8401;3.3994,.0985,-.2507;-3.2532,.8386,-.0027;2.0765,.9801,-.709;4.6659,.0885,.6726;5.3397,-.5102,.3223;-2.9303,1.3135,1.237;-3.4869,.914,1.9209;1.1438,2.206,-.3859;.4172,1.7534,.073;.8399,-2.4151,-.4843; 1.3256896 0.4520178 0.4043660 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015753887905 -784.015753888 1 7.814004402245e+02 -3.197925551944e+03 9.563957924147e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT68.500S Thu Jun 29 01:08:52 2023 -24.66031 -24.65800 -24.64682 -19.20734 -19.18244 -19.16659 -19.15297 -19.14898 -19.13232 -6.86618 -1.20962 -1.16883 -1.16209 -1.10723 -1.08721 -1.05317 -1.03968 -1.03469 -1.01864 -0.60746 -0.59543 -0.58624 -0.58401 -0.57666 -0.56454 -0.55269 -0.55194 -0.53623 -0.50977 -0.50618 -0.45557 -0.45053 -0.43777 -0.43240 -0.42546 -0.41799 -0.41725 -0.40395 -0.40142 -0.39514 -0.38121 -0.37013 -0.36213 -0.35376 -0.34508 -0.33430 -0.01068 0.01072 0.02018 0.02984 0.04328 0.07198 0.08129 0.09558 0.10310 0.10849 0.11761 0.12691 0.13553 0.13754 0.14002 0.14933 0.15300 0.15876 0.16678 0.17119 0.17556 0.17958 0.19000 0.19609 0.20518 0.20969 0.21449 0.22427 0.23072 0.23504 0.23822 0.25185 0.25466 0.25778 0.26606 0.26942 0.27439 0.28019 0.28395 0.29068 0.30239 0.31435 0.32051 0.32815 0.34062 0.34343 0.34974 0.37231 0.38790 0.39366 0.40783 0.43311 0.45959 0.46762 0.47713 0.48093 0.48998 0.49493 0.49894 0.50157 0.51735 0.52058 0.52790 0.53219 0.54138 0.55013 0.56459 0.60870 0.62145 0.62409 0.64719 0.66407 0.66960 0.75330 0.87972 0.91347 0.91853 0.93206 0.93859 0.95708 0.96648 0.97467 0.97761 0.99411 1.00996 1.01228 1.02003 1.04238 1.05058 1.07013 1.08517 1.09249 1.10733 1.14836 1.15631 1.19163 1.21256 1.21815 1.24520 1.25325 1.27393 1.30354 1.31141 1.31802 1.33850 1.34249 1.36169 1.37121 1.38093 1.39011 1.41295 1.41422 1.43004 1.43812 1.44505 1.45754 1.46530 1.48380 1.49689 1.49699 1.54463 1.56880 1.57570 1.58534 1.60147 1.62216 1.63692 1.65107 1.69215 1.72308 1.74108 1.77554 1.77931 1.81645 1.84575 1.87784 1.91436 1.92195 1.96338 1.98175 1.98667 2.00894 2.03255 2.05765 2.06776 2.08842 2.14655 2.16015 2.18273 2.20527 2.24625 2.26115 2.29131 2.37034 2.38490 2.39114 2.50582 2.55926 2.57580 2.60111 2.60552 2.62779 2.65852 2.66656 2.68780 2.71555 2.75658 2.78422 2.81334 2.82123 3.09479 3.09856 3.11113 3.11944 3.13032 3.15768 3.18658 3.19829 3.21212 3.24268 3.25900 3.26645 3.28657 3.29724 3.31755 3.32074 3.46795 3.47945 3.52075 3.63887 3.66649 3.69519 3.75966 3.77035 3.79566 3.80583 3.82530 3.82994 3.83778 3.84767 3.85479 3.86293 3.86441 3.87001 3.88210 3.90843 3.90926 3.95068 3.97797 4.08130 4.20211 4.22140 4.35169 4.63831 4.64953 4.94442 4.95329 4.97099 5.02450 5.09502 5.10535 5.28554 5.32105 5.36271 5.37683 5.53302 5.58180 5.58401 5.60541 5.60944 5.70770 5.74222 5.77902 6.29042 6.33347 6.37640 6.42077 6.43995 6.50292 6.57874 6.59989 6.60612 14.52952 49.82225 49.83202 49.86740 49.87013 49.89408 49.94091 66.82165 66.84029 66.84226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.947474 -0.414305 -0.465484 -0.464199 -0.747781 0.503936 0.383392 0.350383 0.339750 0.327097 -0.502626 0.373212 -0.687417 0.543215 0.566757 0.500628 -0.652217 0.342609 -0.619054 0.346033 -0.640090 0.340824 0.327863 1.00000 0.0384 2.4916 -2.5826 3.5888 29.9723 -56.4026 -56.7605 -0.0106 -4.1480 2.9212 57.7026 -28.6724 -29.0302 -0.0106 -4.1480 2.9212 101.7458 -8.0910 8.0467 28.6499 6.3945 4.5460 -32.8555 11.0513 -24.6098 -6.5471 71.2954 -559.2753 -275.1972 107.6135 19.4884 -13.8994 -12.4418 -47.1791 2.8403 -430.0648 -361.2300 -130.9246 66.2215 2.2808 7.2596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-079 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF95 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0157539 RMSD=9.674e-10 Dipole=-0.8944929,-0.969355,0.5037522 Quadrupole=15.8547537,3.956812,-19.8115657,-32.5988056,1.2901679,0.6863047 PG=C01 [X(B1F3H13O6)] 0 0.6835704138 0.1956210964 -0.9473517805 0 1.9478256333 0.1866949431 -1.5533958897 0 0.1277745333 -1.1370954633 -1.0743750347 0 0.8362568722 0.4519085572 0.4546769071 0 -0.2074747165 1.1863425628 -1.4885044189 0 -1.5819799036 1.2863609396 -0.7992305108 0 1.0946702016 -2.3711438648 -0.5504344227 0 2.1179195624 -0.5614832256 1.364813686 0 -3.5772799608 3.7584034139 1.166781473 0 -1.9516129013 -0.9111869397 1.8647459649 0 1.7339554072 -2.9440069965 -0.0518651327 0 2.4089298866 -3.2495472801 -0.6810446254 0 -2.4479167377 1.2846417536 -0.2524025253 0 -2.6939730976 2.2421402225 -0.0126762302 0 2.1914505735 -2.2863914352 0.6885120791 0 -2.2264279761 0.7795318041 0.6033765792 0 -3.0534547362 3.7228096958 0.3545620707 0 -3.6165739573 4.1167930035 -0.3257616859 0 2.6027845667 -1.370344983 1.6149837514 0 3.5423914012 -1.1629169245 1.5091101005 0 -1.6491364127 0.0066516221 1.8469860396 0 -0.7102251145 -0.0369267458 1.6021475558 0 -0.3030125039 1.1081482079 -2.446189367 Gaussian 16 29-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:.6836,.1956,-.9474;1.9478,.1867,-1.5534;.1278,-1.1371,-1.0744;.8363,.4519,.4547;-.2075,1.1863,-1.4885;-1.582,1.2864,-.7992;1.0947,-2.3711,-.5504;2.1179,-.5615,1.3648;-3.5773,3.7584,1.1668;-1.9516,-.9112,1.8647;1.734,-2.944,-.0519;2.4089,-3.2495,-.681;-2.4479,1.2846,-.2524;-2.694,2.2421,-.0127;2.1915,-2.2864,.6885;-2.2264,.7795,.6034;-3.0535,3.7228,.3546;-3.6166,4.1168,-.3258;2.6028,-1.3703,1.615;3.5424,-1.1629,1.5091;-1.6491,.0067,1.847;-.7102,-.0369,1.6021;-.303,1.1081,-2.4462; 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/ CONF95 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 46 676.1231880264 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) -0.0212946378 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402038 0.000000 1.449544 2.300971 0.000000 1.433416 2.310472 2.316221 0.000000 1.438171 2.376726 2.383749 2.324806 0.000000 2.518804 3.773269 2.978608 2.848941 1.540898 0.000000 2.629606 2.876864 1.652960 3.007765 3.902726 4.539130 0.000000 2.824301 3.017391 3.200258 1.870286 4.074773 4.667641 2.826674 0.000000 5.942880 7.119218 6.535757 5.560513 5.002162 3.735963 7.896031 7.150939 0.000000 4.009627 5.300440 3.607398 3.408598 4.322723 3.473128 4.152639 4.115011 4.993498 0.000000 3.429646 3.478740 2.624933 3.548900 4.784650 5.426785 0.992688 2.798361 8.638092 4.624843 0.000000 3.862249 3.575105 3.133821 4.178988 5.212934 6.042830 1.586168 3.390562 9.400029 5.564469 0.972015 0.000000 3.387496 4.713875 3.629688 3.461098 2.560701 1.024144 5.099364 5.183669 3.067416 3.090356 5.950608 6.658195 0.000000 4.058283 5.305183 4.528653 3.985708 3.078222 1.663944 5.993779 5.736906 2.114333 3.744234 6.819400 7.526285 1.017259 0.000000 3.333188 3.346888 2.947441 3.064232 4.749118 5.405249 1.656834 1.854211 8.369381 4.521027 1.090834 1.688387 5.929699 6.698256 0.000000 3.348701 4.735770 3.468513 3.083746 2.935581 1.624652 4.720988 4.609931 3.319021 2.127230 5.475283 6.274533 1.018112 1.654492 5.378177 0.000000 5.301075 6.415389 5.981702 5.083176 4.234402 3.071280 7.427128 6.791089 0.967140 4.996863 8.217720 8.917617 2.584520 1.567314 7.983173 3.067371 0.000000 5.852624 6.922088 6.494914 5.819636 4.643433 3.517825 8.021198 7.591359 1.535471 5.731579 8.863300 9.523439 3.064673 2.112709 8.704176 3.732709 0.967040 0.000000 3.563874 3.590540 3.662340 2.790616 4.905695 5.513508 2.822241 0.975672 8.043516 4.584293 2.451461 2.973336 6.003805 6.614754 1.366267 5.382064 7.715046 8.517957 0.000000 4.006581 3.707160 4.281900 3.323049 5.344737 6.130789 3.419485 1.552953 8.661773 5.511255 2.979827 3.230408 6.706509 7.266532 1.939231 6.154083 8.289059 9.082559 0.968038 0.000000 3.644935 4.953095 3.605540 2.883394 3.820413 2.940175 4.350863 3.840049 4.272711 0.966558 4.874149 5.784607 2.584326 3.089893 4.620629 1.573904 4.243733 5.048258 4.475352 5.332355 0.000000 2.914908 4.131912 3.012704 1.986770 3.361737 2.877093 3.652373 2.886155 4.776408 1.540887 4.142571 5.026234 2.864519 3.425939 3.783456 1.990733 4.602479 5.423752 3.571303 4.400143 0.971287 0.000000 2.013099 2.590836 2.666190 3.184904 0.965610 2.092843 4.201533 4.813764 5.549616 5.037833 5.128546 5.427695 3.073185 3.595082 5.250866 3.620410 4.716524 4.952560 5.574918 5.965674 4.632138 4.226825 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:-.4866,-1.0177,.099;-1.4347,-1.8961,.6424;-.9738,-.5965,-1.1996;-.4109,.1568,.9171;.8329,-1.5818,.0034;1.9248,-.6257,-.5142;-2.5133,.0047,-1.2284;-2.0303,.9672,1.3851;5.0867,.9592,.6889;.7501,2.5724,-1.189;-3.3659,.4699,-1.0232;-4.078,-.1909,-1.0566;2.5704,.0995,-.8401;3.3994,.0985,-.2507;-3.2532,.8386,-.0027;2.0765,.9801,-.709;4.6659,.0885,.6726;5.3397,-.5102,.3223;-2.9303,1.3135,1.237;-3.4869,.914,1.9209;1.1438,2.206,-.3859;.4172,1.7534,.073;.8399,-2.4151,-.4843; 1.3256896 0.4520178 0.4043660 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015753887905 -784.015753888 1 7.814004402245e+02 -3.197925551944e+03 9.563957924147e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT954.100S Thu Jun 29 01:11:14 2023 -24.66031 -24.65800 -24.64682 -19.20734 -19.18244 -19.16659 -19.15297 -19.14898 -19.13232 -6.86618 -1.20962 -1.16883 -1.16209 -1.10723 -1.08721 -1.05317 -1.03968 -1.03469 -1.01864 -0.60746 -0.59543 -0.58624 -0.58401 -0.57666 -0.56454 -0.55269 -0.55194 -0.53623 -0.50977 -0.50618 -0.45557 -0.45053 -0.43777 -0.43240 -0.42546 -0.41799 -0.41725 -0.40395 -0.40142 -0.39514 -0.38121 -0.37013 -0.36213 -0.35376 -0.34508 -0.33430 -0.01068 0.01072 0.02018 0.02984 0.04328 0.07198 0.08129 0.09558 0.10310 0.10849 0.11761 0.12691 0.13553 0.13754 0.14002 0.14933 0.15300 0.15876 0.16678 0.17119 0.17556 0.17958 0.19000 0.19609 0.20518 0.20969 0.21449 0.22427 0.23072 0.23504 0.23822 0.25185 0.25466 0.25778 0.26606 0.26942 0.27439 0.28019 0.28395 0.29068 0.30239 0.31435 0.32051 0.32815 0.34062 0.34343 0.34974 0.37231 0.38790 0.39366 0.40783 0.43311 0.45959 0.46762 0.47713 0.48093 0.48998 0.49493 0.49894 0.50157 0.51735 0.52058 0.52790 0.53219 0.54138 0.55013 0.56459 0.60870 0.62145 0.62409 0.64719 0.66407 0.66960 0.75330 0.87972 0.91347 0.91853 0.93206 0.93859 0.95708 0.96648 0.97467 0.97761 0.99411 1.00996 1.01228 1.02003 1.04238 1.05058 1.07013 1.08517 1.09249 1.10733 1.14836 1.15631 1.19163 1.21256 1.21815 1.24520 1.25325 1.27393 1.30354 1.31141 1.31802 1.33850 1.34249 1.36169 1.37121 1.38093 1.39011 1.41295 1.41422 1.43004 1.43812 1.44505 1.45754 1.46530 1.48380 1.49689 1.49699 1.54463 1.56880 1.57570 1.58534 1.60147 1.62216 1.63692 1.65107 1.69215 1.72308 1.74108 1.77554 1.77931 1.81645 1.84575 1.87784 1.91436 1.92195 1.96338 1.98175 1.98667 2.00894 2.03255 2.05765 2.06776 2.08842 2.14655 2.16015 2.18273 2.20527 2.24625 2.26115 2.29131 2.37034 2.38490 2.39114 2.50582 2.55926 2.57580 2.60111 2.60552 2.62779 2.65852 2.66656 2.68780 2.71555 2.75658 2.78422 2.81334 2.82123 3.09479 3.09856 3.11113 3.11944 3.13032 3.15768 3.18658 3.19829 3.21212 3.24268 3.25900 3.26645 3.28657 3.29724 3.31755 3.32074 3.46795 3.47945 3.52075 3.63887 3.66649 3.69519 3.75966 3.77035 3.79566 3.80583 3.82530 3.82994 3.83778 3.84767 3.85479 3.86293 3.86441 3.87001 3.88210 3.90843 3.90926 3.95068 3.97797 4.08130 4.20211 4.22140 4.35169 4.63831 4.64953 4.94442 4.95329 4.97099 5.02450 5.09502 5.10535 5.28554 5.32105 5.36271 5.37683 5.53302 5.58180 5.58401 5.60541 5.60944 5.70770 5.74222 5.77902 6.29042 6.33347 6.37640 6.42077 6.43995 6.50292 6.57874 6.59989 6.60612 14.52952 49.82225 49.83202 49.86740 49.87013 49.89408 49.94091 66.82165 66.84029 66.84226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.947474 -0.414305 -0.465484 -0.464199 -0.747781 0.503936 0.383392 0.350383 0.339750 0.327097 -0.502626 0.373212 -0.687417 0.543215 0.566757 0.500628 -0.652217 0.342609 -0.619054 0.346033 -0.640090 0.340824 0.327863 1.00000 0.0384 2.4916 -2.5826 3.5888 29.9723 -56.4026 -56.7605 -0.0106 -4.1480 2.9212 57.7026 -28.6724 -29.0302 -0.0106 -4.1480 2.9212 101.7458 -8.0910 8.0467 28.6499 6.3945 4.5460 -32.8555 11.0513 -24.6098 -6.5471 71.2954 -559.2753 -275.1972 107.6135 19.4884 -13.8994 -12.4418 -47.1791 2.8403 -430.0648 -361.2300 -130.9246 66.2215 2.2808 7.2596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-079 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF95 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0157539 RMSD=9.675e-10 Dipole=-0.8944929,-0.969355,0.5037522 Quadrupole=15.8547537,3.956812,-19.8115657,-32.5988056,1.2901679,0.6863047 PG=C01 [X(B1F3H13O6)] 0 0.6835704138 0.1956210964 -0.9473517805 0 1.9478256333 0.1866949431 -1.5533958897 0 0.1277745333 -1.1370954633 -1.0743750347 0 0.8362568722 0.4519085572 0.4546769071 0 -0.2074747165 1.1863425628 -1.4885044189 0 -1.5819799036 1.2863609396 -0.7992305108 0 1.0946702016 -2.3711438648 -0.5504344227 0 2.1179195624 -0.5614832256 1.364813686 0 -3.5772799608 3.7584034139 1.166781473 0 -1.9516129013 -0.9111869397 1.8647459649 0 1.7339554072 -2.9440069965 -0.0518651327 0 2.4089298866 -3.2495472801 -0.6810446254 0 -2.4479167377 1.2846417536 -0.2524025253 0 -2.6939730976 2.2421402225 -0.0126762302 0 2.1914505735 -2.2863914352 0.6885120791 0 -2.2264279761 0.7795318041 0.6033765792 0 -3.0534547362 3.7228096958 0.3545620707 0 -3.6165739573 4.1167930035 -0.3257616859 0 2.6027845667 -1.370344983 1.6149837514 0 3.5423914012 -1.1629169245 1.5091101005 0 -1.6491364127 0.0066516221 1.8469860396 0 -0.7102251145 -0.0369267458 1.6021475558 0 -0.3030125039 1.1081482079 -2.446189367 Gaussian 16 29-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:.6836,.1956,-.9474;1.9478,.1867,-1.5534;.1278,-1.1371,-1.0744;.8363,.4519,.4547;-.2075,1.1863,-1.4885;-1.582,1.2864,-.7992;1.0947,-2.3711,-.5504;2.1179,-.5615,1.3648;-3.5773,3.7584,1.1668;-1.9516,-.9112,1.8647;1.734,-2.944,-.0519;2.4089,-3.2495,-.681;-2.4479,1.2846,-.2524;-2.694,2.2421,-.0127;2.1915,-2.2864,.6885;-2.2264,.7795,.6034;-3.0535,3.7228,.3546;-3.6166,4.1168,-.3258;2.6028,-1.3703,1.615;3.5424,-1.1629,1.5091;-1.6491,.0067,1.847;-.7102,-.0369,1.6021;-.303,1.1081,-2.4462; 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/ CONF95 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 46 676.1231880264 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) -0.0212946378 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402038 0.000000 1.449544 2.300971 0.000000 1.433416 2.310472 2.316221 0.000000 1.438171 2.376726 2.383749 2.324806 0.000000 2.518804 3.773269 2.978608 2.848941 1.540898 0.000000 2.629606 2.876864 1.652960 3.007765 3.902726 4.539130 0.000000 2.824301 3.017391 3.200258 1.870286 4.074773 4.667641 2.826674 0.000000 5.942880 7.119218 6.535757 5.560513 5.002162 3.735963 7.896031 7.150939 0.000000 4.009627 5.300440 3.607398 3.408598 4.322723 3.473128 4.152639 4.115011 4.993498 0.000000 3.429646 3.478740 2.624933 3.548900 4.784650 5.426785 0.992688 2.798361 8.638092 4.624843 0.000000 3.862249 3.575105 3.133821 4.178988 5.212934 6.042830 1.586168 3.390562 9.400029 5.564469 0.972015 0.000000 3.387496 4.713875 3.629688 3.461098 2.560701 1.024144 5.099364 5.183669 3.067416 3.090356 5.950608 6.658195 0.000000 4.058283 5.305183 4.528653 3.985708 3.078222 1.663944 5.993779 5.736906 2.114333 3.744234 6.819400 7.526285 1.017259 0.000000 3.333188 3.346888 2.947441 3.064232 4.749118 5.405249 1.656834 1.854211 8.369381 4.521027 1.090834 1.688387 5.929699 6.698256 0.000000 3.348701 4.735770 3.468513 3.083746 2.935581 1.624652 4.720988 4.609931 3.319021 2.127230 5.475283 6.274533 1.018112 1.654492 5.378177 0.000000 5.301075 6.415389 5.981702 5.083176 4.234402 3.071280 7.427128 6.791089 0.967140 4.996863 8.217720 8.917617 2.584520 1.567314 7.983173 3.067371 0.000000 5.852624 6.922088 6.494914 5.819636 4.643433 3.517825 8.021198 7.591359 1.535471 5.731579 8.863300 9.523439 3.064673 2.112709 8.704176 3.732709 0.967040 0.000000 3.563874 3.590540 3.662340 2.790616 4.905695 5.513508 2.822241 0.975672 8.043516 4.584293 2.451461 2.973336 6.003805 6.614754 1.366267 5.382064 7.715046 8.517957 0.000000 4.006581 3.707160 4.281900 3.323049 5.344737 6.130789 3.419485 1.552953 8.661773 5.511255 2.979827 3.230408 6.706509 7.266532 1.939231 6.154083 8.289059 9.082559 0.968038 0.000000 3.644935 4.953095 3.605540 2.883394 3.820413 2.940175 4.350863 3.840049 4.272711 0.966558 4.874149 5.784607 2.584326 3.089893 4.620629 1.573904 4.243733 5.048258 4.475352 5.332355 0.000000 2.914908 4.131912 3.012704 1.986770 3.361737 2.877093 3.652373 2.886155 4.776408 1.540887 4.142571 5.026234 2.864519 3.425939 3.783456 1.990733 4.602479 5.423752 3.571303 4.400143 0.971287 0.000000 2.013099 2.590836 2.666190 3.184904 0.965610 2.092843 4.201533 4.813764 5.549616 5.037833 5.128546 5.427695 3.073185 3.595082 5.250866 3.620410 4.716524 4.952560 5.574918 5.965674 4.632138 4.226825 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:-.4866,-1.0177,.099;-1.4347,-1.8961,.6424;-.9738,-.5965,-1.1996;-.4109,.1568,.9171;.8329,-1.5818,.0034;1.9248,-.6257,-.5142;-2.5133,.0047,-1.2284;-2.0303,.9672,1.3851;5.0867,.9592,.6889;.7501,2.5724,-1.189;-3.3659,.4699,-1.0232;-4.078,-.1909,-1.0566;2.5704,.0995,-.8401;3.3994,.0985,-.2507;-3.2532,.8386,-.0027;2.0765,.9801,-.709;4.6659,.0885,.6726;5.3397,-.5102,.3223;-2.9303,1.3135,1.237;-3.4869,.914,1.9209;1.1438,2.206,-.3859;.4172,1.7534,.073;.8399,-2.4151,-.4843; 1.3256896 0.4520178 0.4043660 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= 6.28D-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= 554 554 554 554 554 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020695503970 -784.054067416270 -0.033371912300 -784.054217756443 -0.000150340173 -784.054369757805 -0.000152001362 -784.054377218127 -0.000007460322 -784.054378001151 -0.000000783024 -784.054378019635 -0.000000018484 -784.054378026675 -0.000000007040 -784.054378026735 -0.000000000060 -784.054378027 9 7.812887472837e+02 -3.198123083120e+03 9.566663923929e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1314.900S Thu Jun 29 01:14:03 2023 -24.65841 -24.65611 -24.64476 -19.20663 -19.18189 -19.16627 -19.15266 -19.14873 -19.13059 -6.85614 -1.20590 -1.16601 -1.15890 -1.10592 -1.08617 -1.05193 -1.03862 -1.03350 -1.01606 -0.60569 -0.59367 -0.58500 -0.58167 -0.57544 -0.56298 -0.55136 -0.55078 -0.53316 -0.50677 -0.50320 -0.45474 -0.45010 -0.43729 -0.43145 -0.42478 -0.41724 -0.41683 -0.40350 -0.40061 -0.39482 -0.38037 -0.36907 -0.36224 -0.35404 -0.34530 -0.33375 -0.01142 0.01025 0.01941 0.02893 0.04194 0.07006 0.07920 0.09370 0.10104 0.10494 0.11453 0.12401 0.13268 0.13430 0.13777 0.14585 0.14981 0.15594 0.16390 0.16895 0.17164 0.17752 0.18422 0.19061 0.20067 0.20369 0.20664 0.21936 0.22748 0.22837 0.23305 0.24348 0.24621 0.25132 0.26072 0.26482 0.26796 0.27436 0.27495 0.28649 0.29592 0.29872 0.30257 0.31692 0.32687 0.33182 0.34172 0.35606 0.36883 0.37566 0.38318 0.39879 0.41823 0.42118 0.43615 0.44388 0.46008 0.47245 0.47425 0.48092 0.48857 0.49141 0.49854 0.50033 0.51209 0.52483 0.52845 0.53512 0.54677 0.55421 0.57316 0.58322 0.59027 0.60326 0.61754 0.63278 0.63989 0.64471 0.65812 0.67221 0.67539 0.68865 0.70329 0.70947 0.71727 0.73628 0.76055 0.77965 0.78941 0.80117 0.81548 0.82063 0.82635 0.83041 0.83503 0.85611 0.86752 0.87833 0.88389 0.89622 0.90706 0.91567 0.92235 0.93384 0.94885 0.95868 0.97207 0.98734 0.99906 1.00503 1.00678 1.01346 1.02667 1.03070 1.04568 1.06058 1.06271 1.08290 1.08680 1.09843 1.10702 1.11890 1.12752 1.13149 1.14949 1.16053 1.16495 1.17308 1.17689 1.19222 1.20237 1.21392 1.21770 1.22324 1.24879 1.25374 1.27240 1.27585 1.28489 1.28705 1.30698 1.31168 1.32612 1.33621 1.34312 1.35401 1.35680 1.37321 1.37873 1.39235 1.40111 1.40979 1.41600 1.42549 1.43282 1.45406 1.46585 1.48215 1.50371 1.51040 1.51230 1.52964 1.53865 1.55391 1.55667 1.56852 1.58986 1.59498 1.61719 1.62860 1.63958 1.64811 1.65808 1.66112 1.67250 1.69232 1.69745 1.71409 1.73593 1.74941 1.77785 1.80402 1.80675 1.82426 1.84153 1.85855 1.88183 1.91410 1.94760 1.98037 1.98918 2.01807 2.06235 2.10043 2.13688 2.18984 2.21270 2.23055 2.25071 2.27246 2.29640 2.30677 2.38639 2.46639 2.51356 2.52248 2.58597 2.65370 2.66381 2.68887 2.70452 2.73349 2.74572 2.76584 2.76976 2.79317 2.80432 2.81322 2.86139 2.88289 2.91583 2.95780 2.97313 3.01535 3.01883 3.12728 3.13402 3.13656 3.15657 3.18301 3.19563 3.21577 3.24582 3.27985 3.29155 3.29714 3.31386 3.33165 3.33541 3.34933 3.36808 3.39196 3.40021 3.40078 3.41886 3.43632 3.46309 3.46526 3.48407 3.49067 3.50120 3.51143 3.54663 3.57032 3.63258 3.65992 3.68826 3.71924 3.72681 3.74707 3.89504 3.91496 3.95904 3.96458 3.98256 4.01108 4.01562 4.03473 4.04249 4.07842 4.09955 4.11388 4.13585 4.15600 4.18414 4.22319 4.23456 4.28089 4.29586 4.29935 4.32612 4.36776 4.43172 4.46003 4.54821 4.57907 4.59966 4.64772 4.65651 4.66577 4.66879 4.68426 4.69178 4.72776 4.74054 4.74564 4.75296 4.78184 4.81217 4.82108 4.85248 4.86127 4.87742 4.88363 4.88896 4.91393 4.92781 4.95093 4.97715 4.99857 5.01024 5.01468 5.03898 5.05334 5.07145 5.08095 5.10029 5.11566 5.13735 5.14553 5.15146 5.16229 5.17275 5.19932 5.21705 5.25138 5.26626 5.26948 5.27935 5.28761 5.30020 5.32917 5.35174 5.36160 5.38855 5.40261 5.40812 5.43509 5.43578 5.46508 5.47099 5.52534 5.53953 5.56320 5.57431 5.58576 5.59842 5.60811 5.62382 5.63975 5.66328 5.68732 5.70495 5.71741 5.73713 5.74098 5.77022 5.83360 5.85529 5.89440 5.90669 5.96561 6.15987 6.40471 6.44876 6.48824 6.52160 6.56901 6.58668 6.64653 6.64854 6.65356 6.66304 6.67280 6.68947 6.70842 6.72404 6.75792 6.76609 6.77910 6.79041 6.85389 6.86557 6.88353 6.94248 6.94375 6.95987 6.97297 6.98978 6.99499 7.00820 7.02511 7.06777 7.06925 7.09603 7.13107 7.15731 7.20727 7.30305 7.35931 7.38286 7.44091 7.46840 7.65025 8.03228 8.07187 14.34017 14.35946 14.36677 14.36873 14.38009 14.38511 14.38625 14.39211 14.40798 14.41940 14.42300 14.42808 14.44819 14.45492 14.45999 14.47691 14.49023 14.54522 14.64171 14.64420 14.66502 14.67205 14.79740 14.86151 14.88839 14.94768 14.97281 15.02495 15.04905 15.05952 16.03585 19.33680 19.34388 19.34750 19.36784 19.39084 19.40560 19.42604 19.43572 19.46235 19.49865 19.53760 19.55042 19.56901 19.62431 19.64030 49.93083 49.95340 49.99114 50.02805 50.03550 50.16815 66.97797 67.05222 67.06310 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 1.251780 -0.447202 -0.496223 -0.471620 -1.038764 0.648654 0.433167 0.388881 0.310020 0.296453 -0.559680 0.313325 -0.880394 0.636237 0.715913 0.613028 -0.638759 0.312887 -0.674572 0.300732 -0.703214 0.383513 0.305835 1.00000 0.0737 2.6757 -2.5576 3.7022 29.7592 -55.7717 -56.2053 -0.3899 -3.8010 2.9232 57.1652 -28.3658 -28.7994 -0.3899 -3.8010 2.9232 97.3382 -6.4635 7.5066 28.0788 7.8989 4.4005 -32.2210 11.0468 -24.1193 -6.4869 46.1906 -554.8474 -274.0951 99.1419 22.8270 -13.7945 -11.6177 -45.9929 2.5019 -424.3080 -357.2840 -130.2060 65.2089 2.1015 6.2532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-079 LAMSABHI 29-Jun-2023 0 Single Point basicity/ CONF95 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.054378 RMSD=6.509e-09 Dipole=-0.9171692,-0.974878,0.5744079 Quadrupole=15.3728198,4.2221317,-19.5949514,-32.345401,1.4022338,0.5636928 PG=C01 [X(B1F3H13O6)] 0 0.6835704138 0.1956210964 -0.9473517805 0 1.9478256333 0.1866949431 -1.5533958897 0 0.1277745333 -1.1370954633 -1.0743750347 0 0.8362568722 0.4519085572 0.4546769071 0 -0.2074747165 1.1863425628 -1.4885044189 0 -1.5819799036 1.2863609396 -0.7992305108 0 1.0946702016 -2.3711438648 -0.5504344227 0 2.1179195624 -0.5614832256 1.364813686 0 -3.5772799608 3.7584034139 1.166781473 0 -1.9516129013 -0.9111869397 1.8647459649 0 1.7339554072 -2.9440069965 -0.0518651327 0 2.4089298866 -3.2495472801 -0.6810446254 0 -2.4479167377 1.2846417536 -0.2524025253 0 -2.6939730976 2.2421402225 -0.0126762302 0 2.1914505735 -2.2863914352 0.6885120791 0 -2.2264279761 0.7795318041 0.6033765792 0 -3.0534547362 3.7228096958 0.3545620707 0 -3.6165739573 4.1167930035 -0.3257616859 0 2.6027845667 -1.370344983 1.6149837514 0 3.5423914012 -1.1629169245 1.5091101005 0 -1.6491364127 0.0066516221 1.8469860396 0 -0.7102251145 -0.0369267458 1.6021475558 0 -0.3030125039 1.1081482079 -2.446189367