Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization basicity/ CONF4 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0398,-.4976,-.737;-.4331,-1.4196,.227;-1.0429,-.0637,-1.4936;.6349,.5909,-.0698;1.0759,-1.086,-1.5827;-3.505,1.6804,-.25;2.3783,-1.1967,-1.1632;2.6131,-.2451,1.813;-.3311,2.1629,.392;-3.5241,-1.1316,1.1813;3.3933,-1.2728,-.8228;3.9074,-.5704,-1.2492;-3.181,1.7435,.662;-2.2462,2.2307,.6313;3.4003,-1.0914,.1996;-3.0366,.7598,1.0147;-.9648,2.8601,.6248;-.9351,3.4828,-.1121;3.3544,-.8414,1.6507;3.1068,-1.6647,2.0893;-2.8258,-.5588,1.5224;-2.0051,-.9018,1.1319;.7905,-1.874,-2.0601; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141975/Gau-19490.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141975/" 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/ CONF4 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 R23 1 1 1 1 2 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 22 9 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4152 1.3903 1.4086 1.4611 1.8864 1.902 1.3728 0.9646 0.9699 1.0733 0.9651 0.9705 0.9654 0.9693 1.0384 1.0546 1.055 1.4276 1.4732 1.4286 0.9651 0.9651 0.9714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 22 9 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.2891 108.7831 111.6424 110.2174 111.2775 106.6049 115.2351 122.6248 121.8952 113.9307 111.4721 108.0986 107.8321 107.6355 107.3878 107.4216 108.615 105.6901 105.0867 108.3944 107.1243 104.6902 108.1114 108.3836 105.0468 107.9202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 4 13 11 13 2 5 4 13 11 13 2 7 9 14 15 16 22 7 9 14 15 16 22 11 17 17 19 21 21 11 17 17 19 21 21 8 10 1 1 1 9 8 10 1 1 1 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.1599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.874 179.2379 177.9439 180.2492 175.4129 180.3041 182.2983 181.8515 179.2306 178.5092 175.4751 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 4 5 2 3 5 2 2 3 3 4 4 1 1 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 1 1 1 2 2 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 4 4 4 5 5 5 5 5 5 21 21 17 17 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 9 9 9 7 23 7 23 7 23 10 16 14 18 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -44.9924 74.7993 -167.834 -92.1406 26.4453 147.3333 -79.8862 58.52 158.994 -62.5998 38.7865 177.1927 108.6004 -5.3521 22.8496 -89.8658 -102.5844 13.2806 118.1208 -126.0141 -29.7466 82.1217 86.4459 -161.6857 -81.4177 30.9745 34.3988 146.7909 -37.3684 76.201 -153.4286 -39.8593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 671.7646498657 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= 2.78D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 94 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00003 0.00032 0.00061 0.00077 0.00267 0.00324 0.00439 0.00676 0.00886 0.00965 0.01155 0.01323 0.01923 0.02096 0.02286 0.02761 0.03077 0.03164 0.03452 0.03884 0.04179 0.04752 0.04888 0.05189 0.05388 0.05784 0.06233 0.07199 0.08141 0.08651 0.09246 0.09594 0.09721 0.10451 0.10924 0.11227 0.12193 0.12945 0.13397 0.14017 0.15057 0.15607 0.17910 0.19281 0.26524 0.30591 0.34731 0.34972 0.37191 0.40439 0.43479 0.49815 0.50366 0.53068 0.53258 0.53935 0.54237 0.54376 0.54489 0.55009 0.84049 0.94225 -1.21527194e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.70174 2.64879 2.71426 2.73961 3.37685 3.43097 2.71761 1.82550 1.83409 1.99619 1.83819 1.84199 1.82711 1.83435 1.95546 1.97266 1.97892 2.78761 2.85177 2.76757 1.82721 1.82735 1.84554 1.89558 1.87282 1.94979 1.90426 1.96533 1.87335 2.04713 2.06278 2.02954 1.96332 1.93286 1.90102 1.84275 1.89205 1.88866 1.88746 1.90249 1.85358 1.84593 1.93365 1.76287 1.84141 1.95132 1.93347 1.84827 1.88401 3.04106 2.94984 3.12916 2.97956 3.14628 3.02053 3.12462 3.06807 3.19994 3.17394 3.08967 3.14983 -0.75370 1.30260 -2.93179 -1.73821 0.31243 2.44686 -1.09253 1.16245 3.05194 -0.97627 0.95594 -3.07227 2.05558 -0.01442 0.56073 -1.49116 -2.36258 -0.34951 1.65727 -2.61284 -0.06709 1.85762 1.93458 -2.42389 -1.50031 0.50364 0.55116 2.55511 -0.68197 1.34551 -2.73884 -0.71136 -0.00001 -0.00005 -0.00006 0.00005 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00005 0.00003 -0.00000 -0.00005 0.00006 -0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00003 0.00001 -0.00000 -0.00005 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00006 0.00003 0.00007 0.00004 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00006 0.00001 0.00001 -0.00001 -0.00004 -0.00010 -0.00010 -0.00010 -0.00004 -0.00004 -0.00004 0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00014 0.00017 0.00003 0.00004 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00007 0.00006 0.00004 0.00003 -0.00013 -0.00015 -0.00012 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00006 0.00001 0.00001 -0.00001 -0.00004 -0.00010 -0.00010 -0.00010 -0.00004 -0.00004 -0.00004 0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00014 0.00017 0.00003 0.00004 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00007 0.00006 0.00004 0.00003 -0.00013 -0.00015 -0.00012 -0.00013 2.70173 2.64878 2.71425 2.73961 3.37687 3.43097 2.71762 1.82550 1.83409 1.99618 1.83818 1.84199 1.82711 1.83435 1.95545 1.97266 1.97892 2.78762 2.85177 2.76758 1.82721 1.82735 1.84554 1.89559 1.87281 1.94980 1.90426 1.96532 1.87335 2.04712 2.06278 2.02954 1.96332 1.93284 1.90102 1.84275 1.89205 1.88866 1.88745 1.90248 1.85358 1.84592 1.93365 1.76285 1.84141 1.95132 1.93346 1.84827 1.88400 3.04104 2.94983 3.12914 2.97958 3.14627 3.02055 3.12460 3.06813 3.19995 3.17395 3.08966 3.14979 -0.75380 1.30250 -2.93189 -1.73825 0.31240 2.44682 -1.09250 1.16245 3.05196 -0.97627 0.95596 -3.07227 2.05572 -0.01425 0.56076 -1.49111 -2.36257 -0.34950 1.65729 -2.61282 -0.06711 1.85760 1.93456 -2.42392 -1.50025 0.50369 0.55120 2.55514 -0.68210 1.34536 -2.73896 -0.71149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000023 0.000358 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.093373e-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 R23 1 1 1 1 2 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 22 9 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4297 1.4017 1.4363 1.4497 1.787 1.8156 1.4381 0.966 0.9706 1.0563 0.9727 0.9747 0.9669 0.9707 1.0348 1.0439 1.0472 1.4751 1.5091 1.4645 0.9669 0.967 0.9766 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 22 9 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.609 107.3044 111.7147 109.1061 112.6048 107.3353 117.2921 118.1884 116.2839 112.4899 110.7447 108.9202 105.582 108.4063 108.2125 108.1433 109.0047 106.2025 105.7638 110.7899 101.0048 105.505 111.8024 110.7795 105.8982 107.946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 4 13 11 13 2 5 4 13 11 13 7 9 14 15 16 22 7 9 14 15 16 11 17 17 19 21 21 11 17 17 19 21 8 10 1 1 1 9 8 10 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.2401 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 169.0134 179.2879 170.716 180.2687 173.0638 179.0276 175.7877 183.343 181.8532 177.0249 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 4 5 2 3 5 2 2 3 3 4 4 1 1 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 1 1 1 2 2 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 4 4 4 5 5 5 5 5 5 21 21 17 17 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 22 22 22 9 9 9 7 23 7 23 7 23 10 16 14 18 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -43.1837 74.6335 -167.9793 -99.5922 17.901 140.195 -62.5973 66.6033 174.8634 -55.9361 54.7713 -176.0282 117.7759 -0.8262 32.1277 -85.4371 -135.3661 -20.0255 94.9545 -149.7048 -3.8442 106.434 110.843 -138.8788 -85.9617 28.8563 31.5791 146.397 -39.0739 77.092 -156.9239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0204194286 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:.0398,-.4976,-.737;-.4331,-1.4196,.227;-1.0429,-.0637,-1.4936;.6349,.5909,-.0698;1.0759,-1.086,-1.5827;-3.505,1.6804,-.25;2.3783,-1.1967,-1.1632;2.6131,-.2451,1.813;-.3311,2.1629,.392;-3.5241,-1.1316,1.1813;3.3934,-1.2728,-.8228;3.9074,-.5703,-1.2492;-3.181,1.7435,.662;-2.2462,2.2307,.6313;3.4003,-1.0914,.1996;-3.0366,.7598,1.0147;-.9648,2.8601,.6248;-.9351,3.4828,-.1121;3.3544,-.8414,1.6507;3.1068,-1.6647,2.0893;-2.8258,-.5588,1.5224;-2.0051,-.9018,1.1319;.7905,-1.874,-2.0601; 0.000000 1.415242 0.000000 1.390295 2.273927 0.000000 1.408574 2.295808 2.295765 0.000000 1.461144 2.379740 2.354190 2.301158 0.000000 4.188875 4.390303 3.263533 4.284644 5.514881 0.000000 2.477738 3.144221 3.619061 2.725956 1.372801 6.612547 0.000000 3.631553 3.629593 4.932833 2.856117 3.821147 6.737575 3.133498 0.000000 2.913844 3.587763 3.003312 1.902000 4.053949 3.273909 4.587706 4.060328 0.000000 4.096711 3.247792 3.801566 4.672176 5.366715 3.155412 6.351331 6.232940 4.655289 0.000000 3.443066 3.970511 4.646741 3.413161 2.446030 7.525776 1.073301 2.934721 5.210725 7.203282 0.000000 3.902063 4.662608 4.982156 3.667280 2.897353 7.810791 1.654651 3.340407 5.303714 7.838965 0.969291 0.000000 4.165723 4.212593 3.533284 4.052760 5.582638 0.969873 6.548475 6.233052 2.893172 2.941755 7.384100 7.697533 0.000000 3.813348 4.095838 3.350737 3.388368 5.190235 1.632206 6.029415 5.580217 1.931142 3.638791 6.796585 7.017759 1.054578 0.000000 3.538755 3.847473 4.864667 3.248116 2.929101 7.454422 1.706713 1.984686 4.954883 6.993730 1.038410 1.621015 7.180796 6.565475 0.000000 3.756821 3.485518 3.308257 3.832042 5.202506 1.632909 6.155719 5.793648 3.110659 1.960285 6.989451 7.423879 1.055004 1.713319 6.747227 0.000000 3.760021 4.330937 3.611400 2.861927 4.960743 2.934203 5.552593 4.884221 0.970463 4.774255 6.178178 6.246442 2.481863 1.427640 5.903300 2.975893 0.000000 4.145379 4.939662 3.807584 3.290790 5.203865 3.141984 5.829339 5.494765 1.536508 5.446858 6.469609 6.416407 2.944183 1.959396 6.309930 3.619500 0.965136 0.000000 4.099485 4.087290 5.461448 3.522413 3.963142 7.551380 2.999549 0.965073 4.918633 6.900537 2.511176 2.964611 7.097201 6.468637 1.473211 6.619138 5.780029 6.340729 0.000000 4.330899 4.007359 5.711427 3.982473 4.235969 7.770347 3.365826 1.528166 5.417631 6.713938 2.952321 3.603386 7.293119 6.778980 1.996468 6.691375 6.260722 6.905004 0.965149 0.000000 3.649664 2.853818 3.538345 3.979093 5.014238 2.935434 5.890860 5.455677 3.861201 0.965379 6.684874 7.281335 2.483397 2.985213 6.387303 1.428590 3.994764 4.751908 6.187958 6.061365 0.000000 2.799586 1.886378 2.919132 3.262165 4.110419 3.290441 4.956718 4.714125 3.569576 1.537034 5.753433 6.382583 2.932768 3.181384 5.488499 1.959201 3.935886 4.681511 5.384881 5.256466 0.971399 0.000000 2.051502 2.633259 2.638076 3.171955 0.964554 5.861907 1.945338 4.579981 4.854649 5.447305 2.944035 3.474544 6.022371 5.771812 3.539765 5.571157 5.718520 5.955469 4.627091 4.756750 5.257474 4.353061 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:.3167,-.7292,-.4573;.12,-1.1848,.8681;-.746,-1.1758,-1.2345;.3575,.6788,-.4515;1.5963,-1.1818,-.9984;-3.8247,-.1913,-.7835;2.7773,-.5537,-.6896;2.2536,1.6981,1.4256;-1.1896,1.7507,-.7258;-2.9357,-1.7316,1.823;3.692,-.0497,-.4422;3.9441,.5044,-1.1965;-3.6666,.4189,-.0464;-2.9962,1.1581,-.3876;3.5009,.5802,.3609;-3.199,-.1302,.7236;-2.0668,2.1579,-.8057;-2.188,2.3101,-1.751;3.1815,1.4463,1.509;3.2181,.9086,2.3097;-2.5609,-.8428,1.7847;-1.6297,-.9721,1.5402;1.6989,-2.1408,-1.0099; 1.1965439 0.4526931 0.4339514 -24.65154 -24.64972 -24.64327 -19.18796 -19.18612 -19.15963 -19.15745 -19.15680 -19.13600 -6.85859 -1.20778 -1.16413 -1.15951 -1.09243 -1.08977 -1.04902 -1.04726 -1.04102 -1.02109 -0.59089 -0.58639 -0.58595 -0.58350 -0.58170 -0.55993 -0.55903 -0.55704 -0.53636 -0.50916 -0.50486 -0.45584 -0.44522 -0.43644 -0.42870 -0.42386 -0.41555 -0.41124 -0.40787 -0.39671 -0.39346 -0.37490 -0.36832 -0.35561 -0.35495 -0.35185 -0.33649 -0.01173 0.00821 0.01984 0.02421 0.06062 0.06668 0.07403 0.09470 0.10353 0.11282 0.12334 0.12938 0.13232 0.13990 0.14550 0.14852 0.14945 0.16266 0.16701 0.16885 0.17705 0.17994 0.18924 0.19514 0.19956 0.20836 0.21014 0.21931 0.22300 0.22716 0.23836 0.24594 0.25433 0.26006 0.26597 0.27429 0.27534 0.28602 0.29602 0.29875 0.31054 0.32049 0.33029 0.34272 0.34523 0.35365 0.35874 0.36550 0.37761 0.40094 0.40909 0.43475 0.45742 0.46689 0.48315 0.49013 0.49235 0.49991 0.50376 0.51329 0.52831 0.52963 0.53578 0.54265 0.56565 0.57080 0.58879 0.59572 0.59861 0.63055 0.64118 0.65607 0.66982 0.75011 0.88836 0.90044 0.90832 0.92381 0.92933 0.96107 0.96860 0.97429 0.98016 0.98824 1.00167 1.01551 1.02058 1.03746 1.04709 1.08114 1.09272 1.10712 1.11150 1.13231 1.16495 1.16979 1.20259 1.24782 1.25830 1.26607 1.27621 1.28909 1.29853 1.30534 1.32584 1.34601 1.37120 1.38052 1.39025 1.39397 1.42087 1.42346 1.43709 1.44796 1.45172 1.45863 1.47100 1.48271 1.49801 1.51134 1.52685 1.55429 1.57890 1.60317 1.64128 1.65140 1.65990 1.66856 1.68233 1.70781 1.71716 1.76923 1.80087 1.80805 1.83656 1.86649 1.91871 1.93897 1.95974 1.97600 1.98338 1.99027 2.00297 2.04029 2.05255 2.05870 2.11898 2.15583 2.18353 2.25564 2.26862 2.30757 2.34034 2.35559 2.38293 2.38639 2.43250 2.56227 2.57474 2.58709 2.59268 2.60237 2.61712 2.67757 2.69775 2.72203 2.76402 2.77623 2.82913 2.85077 3.07800 3.10778 3.12653 3.14131 3.16160 3.18012 3.18773 3.21816 3.25660 3.26143 3.26425 3.28026 3.28464 3.28663 3.29274 3.29628 3.49550 3.50098 3.51128 3.63519 3.67370 3.67760 3.77280 3.78349 3.80521 3.81911 3.82401 3.83105 3.83974 3.84425 3.85432 3.86576 3.86881 3.88318 3.90150 3.90969 3.91854 3.95824 3.97370 4.10166 4.23770 4.26469 4.38220 4.64337 4.66501 4.93385 4.94690 4.96599 5.00995 5.08109 5.12569 5.25598 5.31584 5.36020 5.38911 5.52479 5.57905 5.60716 5.61545 5.67853 5.68799 5.83589 5.86970 6.30100 6.32172 6.35886 6.40400 6.45450 6.50441 6.56965 6.61256 6.64033 14.55852 49.84158 49.84842 49.87310 49.88781 49.89836 49.92804 66.82459 66.83970 66.84043 1-A. 0.2853 0.1392 -1.0748 1.1207 -6.9513 -50.2047 -47.4392 7.1029 6.0922 -7.8728 27.9138 -15.3396 -12.5741 7.1029 6.0922 -7.8728 -7.3303 -26.4321 3.4461 -10.1858 -22.3549 -36.4788 14.9910 15.6091 -9.2058 24.7561 -1553.7625 -503.4541 -390.9111 152.6625 18.1874 -4.3652 -38.3037 87.8455 -33.9768 -385.6273 -257.3452 -116.7721 -88.2586 -27.2922 4.4361 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:.1347,-.3884,-.8407;-.3297,-1.4045,.0515;-.9688,.1555,-1.5124;.7491,.6342,-.0409;1.1462,-.8931,-1.7484;-3.5248,1.6352,-.0002;2.3639,-1.365,-1.1461;2.0737,.1002,1.271;-.2171,2.1243,.3363;-3.2913,-1.3373,1.3065;3.2249,-1.6649,-.6128;4.0126,-1.3429,-1.0799;-3.0646,1.6267,.8543;-2.1574,2.1305,.7413;3.1675,-1.1832,.3013;-2.8716,.6299,1.1108;-.8461,2.7999,.6494;-.8574,3.4847,-.0332;2.8777,-.3751,1.5424;2.6086,-.9369,2.282;-2.5639,-.7399,1.5275;-1.7972,-1.0478,1.0068;.7948,-1.5466,-2.3669; 0.000000 1.429699 0.000000 1.401679 2.299503 0.000000 1.436324 2.308396 2.312075 0.000000 1.449740 2.383174 2.372467 2.325009 0.000000 4.265387 4.410345 3.318038 4.389793 5.591689 0.000000 2.452816 2.948104 3.681433 2.797449 1.438097 6.707548 0.000000 2.908219 3.086672 4.123935 1.939226 3.311098 5.942641 2.841404 0.000000 2.796975 3.542053 2.803378 1.815589 3.912704 3.360540 4.586339 3.196583 0.000000 4.153062 3.217194 3.945661 4.693325 5.405639 3.255447 6.164157 5.554319 4.730165 0.000000 3.351276 3.625564 4.659483 3.426719 2.491274 7.538246 1.056339 2.826574 5.206385 6.800887 0.000000 4.000782 4.487689 5.219811 3.954539 2.977440 8.176002 1.650173 3.371740 5.649546 7.683823 0.970697 0.000000 4.143594 4.160801 3.486828 4.041195 5.554676 0.970558 6.513116 5.376411 2.936706 3.006853 7.248827 7.914943 0.000000 3.755143 4.038809 3.223693 3.361308 5.123864 1.632478 6.018500 4.722709 1.982066 3.691975 6.723641 7.310884 1.043885 0.000000 3.336741 3.513100 4.710694 3.044432 2.893250 7.267835 1.665495 1.945248 4.732492 6.538349 1.034785 1.627070 6.858629 6.287142 0.000000 3.725965 3.423715 3.275115 3.799466 5.161091 1.634501 6.040133 4.976110 3.143109 2.020991 6.738264 7.488821 1.047199 1.702435 6.357128 0.000000 3.653512 4.277996 3.417816 2.776998 4.832917 2.992326 5.556498 4.024884 0.974739 4.850507 6.172599 6.615144 2.518007 1.475140 5.665289 3.004066 0.000000 4.078915 4.918292 3.644720 3.272058 5.110910 3.245989 5.927485 4.663323 1.548270 5.565058 6.596946 6.936715 3.018513 2.030640 6.172608 3.676285 0.966916 0.000000 3.633721 3.683768 4.940588 2.838438 3.754444 6.885770 2.910710 0.972727 4.156930 6.248056 2.535505 3.016795 6.308137 5.680851 1.509093 5.852442 4.974482 5.597517 0.000000 4.021551 3.718566 5.328145 3.364872 4.287762 7.031613 3.463456 1.544074 4.598028 5.993401 3.047892 3.665876 6.387210 5.873451 2.072777 5.818891 5.344596 6.076545 0.966991 0.000000 3.607513 2.758921 3.547802 3.914621 4.951735 2.983075 5.641074 4.720007 3.889744 0.966863 6.240729 7.100124 2.510968 3.003771 5.877815 1.464535 4.031441 4.816129 5.453841 5.230946 0.000000 2.753203 1.786951 2.912113 3.226571 4.034663 3.346290 4.695745 4.046163 3.606768 1.551103 5.312765 6.180177 2.963600 3.209670 5.016387 1.995005 3.979673 4.744321 4.753353 4.587999 0.976616 0.000000 2.026411 2.670864 2.595679 3.188758 0.966013 5.863792 1.996356 4.193087 4.669777 5.498506 2.999490 3.471624 5.944821 5.647726 3.589055 5.502136 5.539217 5.787038 4.581937 5.027401 5.205555 4.283561 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:.4144,-.6654,-.5686;.256,-1.2166,.741;-.6761,-1.0609,-1.3554;.4032,.7646,-.4345;1.6878,-1.0342,-1.1554;-3.8383,-.3464,-.6486;2.8633,-.5666,-.4717;1.5735,1.5711,.8849;-1.1386,1.6488,-.8053;-2.645,-1.8768,1.9652;3.6616,-.1589,.0872;4.3178,.2111,-.525;-3.5751,.2584,.0634;-2.9494,.9884,-.3432;3.2503,.6176,.6337;-3.04,-.2907,.7766;-2.0338,2.033,-.8397;-2.2027,2.2223,-1.7727;2.4393,1.6953,1.3106;2.2968,1.5025,2.2474;-2.278,-.996,1.8095;-1.3732,-1.1391,1.471;1.7509,-1.9811,-1.3361; 1.2038549 0.5029542 0.4787081 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 1.12240914e-01 5.47764979e-02 -4.22876633e-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 0.006828562 -0.003229434 -0.003440005 -0.002924506 -0.004718972 0.006511942 -0.008567374 0.004175622 -0.005512221 0.002392134 0.007226797 0.004986897 -0.000053749 -0.001071685 -0.001884575 -0.000980985 0.000009602 -0.000308033 -0.000723502 0.000205033 0.000343085 -0.002185656 0.002789145 0.000360452 0.002830389 -0.003660101 -0.000937688 -0.002163880 -0.001406808 0.000053397 0.001741651 0.000208063 0.000475507 0.001043526 0.000005156 -0.000654524 0.000330759 -0.000026055 -0.000212177 -0.002114817 -0.000697076 0.000253676 -0.000075886 -0.000264648 -0.002317605 -0.000853296 0.002005413 -0.000620908 0.000975643 0.001206725 0.001339078 0.000232587 0.002453504 -0.001416966 0.001438761 0.000047866 0.000947384 0.000054553 -0.002496931 0.001962364 -0.000077976 -0.000949136 0.001816004 0.004030095 -0.001354482 -0.001744671 -0.001177031 -0.000457600 -0.000000413 0.008567374 0.002601782 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017767095410 -784.018072453865 -0.000305358455 -784.018073889144 -0.000001435279 -784.018075314985 -0.000001425841 -784.018075384705 -0.000000069719 -784.018075386863 -0.000000002158 -784.018075387644 -0.000000000781 -784.018075387666 -0.000000000022 -784.018075388 8 7.814100674616e+02 -3.216605038732e+03 9.656273662528e+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) PT65974.700S Wed Jun 28 23:23:50 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 0.977852 -0.442820 -0.413845 -0.455200 -0.840296 0.353210 0.590595 0.337219 0.356275 0.340016 -0.632917 0.357168 -0.622892 0.554513 0.539584 0.558621 -0.653603 0.339450 -0.606472 0.331567 -0.659961 0.355333 0.336604 1.00000 -24.66189 -24.65376 -24.64730 -19.19587 -19.19508 -19.15317 -19.15269 -19.15262 -19.13868 -6.86723 -1.20986 -1.16872 -1.16171 -1.09719 -1.09654 -1.04188 -1.03998 -1.03668 -1.02406 -0.59600 -0.59323 -0.59147 -0.58640 -0.58192 -0.56002 -0.55881 -0.55208 -0.53671 -0.50972 -0.50730 -0.45501 -0.44306 -0.44090 -0.43042 -0.42771 -0.41501 -0.40949 -0.40897 -0.40139 -0.39794 -0.38075 -0.37214 -0.35303 -0.35192 -0.34938 -0.33964 -0.01070 0.01020 0.02084 0.02539 0.06021 0.07115 0.07568 0.08995 0.11005 0.11358 0.12237 0.13032 0.13318 0.14180 0.14799 0.15080 0.15656 0.16218 0.16654 0.17029 0.17809 0.18547 0.18893 0.19878 0.20493 0.21535 0.21613 0.22154 0.22285 0.23263 0.23899 0.24315 0.24998 0.26320 0.26894 0.27251 0.27948 0.28063 0.29340 0.30339 0.30712 0.31788 0.32756 0.33583 0.34489 0.34879 0.36262 0.37879 0.38398 0.40819 0.40887 0.43309 0.45338 0.46830 0.47942 0.48379 0.49089 0.50288 0.50546 0.51480 0.52011 0.52632 0.52993 0.54069 0.56051 0.56383 0.59270 0.60053 0.60923 0.62974 0.64137 0.64706 0.68578 0.75092 0.89172 0.90774 0.92143 0.93082 0.93599 0.95624 0.96936 0.97465 0.98242 0.98906 1.01170 1.02618 1.03781 1.04358 1.06307 1.07272 1.08509 1.10757 1.11947 1.15782 1.16022 1.18252 1.20836 1.21876 1.24873 1.26731 1.28586 1.30458 1.31952 1.32802 1.34505 1.35560 1.37590 1.38230 1.39021 1.39793 1.40987 1.42058 1.43104 1.44093 1.44339 1.46233 1.46631 1.47990 1.48778 1.50980 1.53250 1.56643 1.57593 1.60846 1.62788 1.63622 1.64519 1.65798 1.71260 1.71596 1.73043 1.75521 1.79569 1.80550 1.83835 1.85942 1.90435 1.93203 1.94183 1.97115 1.99881 2.00666 2.01627 2.04210 2.05894 2.10867 2.14671 2.18423 2.20108 2.23331 2.26181 2.28956 2.33162 2.37202 2.38264 2.41157 2.49014 2.55510 2.56909 2.58695 2.60730 2.61772 2.65221 2.69393 2.70713 2.71983 2.74803 2.75356 2.81143 2.82148 3.08683 3.09945 3.12139 3.14075 3.14495 3.17762 3.19523 3.20432 3.21397 3.25257 3.25458 3.28103 3.28232 3.28675 3.29227 3.31453 3.47279 3.50636 3.52040 3.66288 3.67548 3.68639 3.77061 3.79488 3.80091 3.81455 3.81682 3.82894 3.83454 3.84267 3.84562 3.85750 3.86257 3.87418 3.89937 3.90927 3.91988 3.94084 3.95946 4.08487 4.21149 4.22954 4.35731 4.64083 4.65157 4.93708 4.95453 4.96877 5.01634 5.09510 5.10754 5.25963 5.31920 5.35046 5.37740 5.51930 5.59899 5.62084 5.62994 5.65305 5.65518 5.77176 5.78977 6.30132 6.33271 6.35752 6.41855 6.45633 6.50912 6.57616 6.62449 6.66947 14.52966 49.83270 49.84188 49.87514 49.88152 49.90135 49.93570 66.81980 66.83792 66.84545 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 0.944678 -0.441155 -0.395273 -0.472015 -0.765702 0.357456 0.544502 0.345935 0.350567 0.343520 -0.584850 0.369277 -0.595604 0.548542 0.525256 0.556520 -0.670670 0.339169 -0.638394 0.334638 -0.681894 0.351139 0.334357 1.00000 1.05838360e-01 -5.00273398e-01 -3.98302891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2690 -1.2716 -1.0124 1.6475 -0.6266 -51.9081 -49.9544 6.3158 4.0439 -4.8598 33.5365 -17.7451 -15.7914 6.3158 4.0439 -4.8598 33.7809 -34.3188 8.4025 -16.1629 -24.4912 -42.5157 0.1940 12.8041 -7.1222 34.5814 -985.5059 -525.4515 -389.0699 149.8329 -8.7886 -8.1007 -38.8989 75.5229 -17.6534 -345.2887 -276.4377 -98.0970 -44.5551 -26.6249 8.2753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0180754 3.936E-9 3.428E-5 20.9262418,-5.331009,-15.5952329,-11.8956578,-3.4383412,-1.6832686 C01 [X(B1F3H13O6)] -0.1026356 -0.2217917 -0.6003289 -0.000076901 0.000080044 0.000094294 -0.000001564 -0.000001593 -0.000034277 0.000048980 -0.000012538 0.000006781 -0.000008771 -0.000044449 -0.000045458 -0.000004419 0.000005389 -0.000057311 -0.000002576 -0.000012706 0.000003159 0.000050029 -0.000036547 -0.000010819 -0.000009958 -0.000002710 -0.000005296 0.000032244 -0.000032330 -0.000015727 -0.000022205 -0.000007589 -0.000016431 -0.000034820 0.000086344 0.000028567 -0.000001840 -0.000023473 -0.000008427 -0.000027111 -0.000028798 0.000014864 0.000021798 0.000066608 -0.000041066 -0.000010579 -0.000094214 -0.000041463 0.000016000 0.000035968 0.000050135 0.000014358 0.000010621 0.000056636 0.000008522 0.000016752 0.000007427 0.000009531 0.000008028 0.000003645 -0.000009361 -0.000028825 0.000011306 0.000035887 0.000001064 -0.000014869 -0.000032115 0.000008854 0.000010468 0.000004871 0.000006101 0.000003863 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:.1347,-.3884,-.8407;-.3297,-1.4045,.0515;-.9688,.1555,-1.5124;.7491,.6342,-.0409;1.1462,-.8931,-1.7484;-3.5248,1.6352,-.0002;2.3639,-1.365,-1.1461;2.0737,.1002,1.271;-.2171,2.1243,.3363;-3.2913,-1.3373,1.3065;3.2249,-1.6649,-.6128;4.0126,-1.3429,-1.0799;-3.0646,1.6267,.8543;-2.1574,2.1305,.7413;3.1675,-1.1832,.3013;-2.8716,.6299,1.1108;-.8461,2.7999,.6494;-.8574,3.4847,-.0332;2.8777,-.3751,1.5424;2.6086,-.9369,2.282;-2.5639,-.7399,1.5275;-1.7972,-1.0478,1.0068;.7948,-1.5466,-2.3669; Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization basicity/ CONF4 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:.1347,-.3884,-.8407;-.3297,-1.4045,.0515;-.9688,.1555,-1.5124;.7491,.6342,-.0409;1.1462,-.8931,-1.7484;-3.5248,1.6352,-.0002;2.3639,-1.365,-1.1461;2.0737,.1002,1.271;-.2171,2.1243,.3363;-3.2913,-1.3373,1.3065;3.2249,-1.6649,-.6128;4.0126,-1.3429,-1.0799;-3.0646,1.6267,.8543;-2.1574,2.1305,.7413;3.1675,-1.1832,.3013;-2.8716,.6299,1.1108;-.8461,2.7999,.6494;-.8574,3.4847,-.0332;2.8777,-.3751,1.5424;2.6086,-.9369,2.282;-2.5639,-.7399,1.5275;-1.7972,-1.0478,1.0068;.7948,-1.5466,-2.3669; Optimization basicity/ CONF4 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/CONF4/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 R23 1 1 1 1 2 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 22 9 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4297 1.4017 1.4363 1.4497 1.787 1.8156 1.4381 0.966 0.9706 1.0563 0.9727 0.9747 0.9669 0.9707 1.0348 1.0439 1.0472 1.4751 1.5091 1.4645 0.9669 0.967 0.9766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 22 9 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.609 107.3044 111.7147 109.1061 112.6048 107.3353 117.2921 118.1884 116.2839 112.4899 110.7447 108.9202 105.582 108.4063 108.2125 108.1433 109.0047 106.2025 105.7638 110.7899 101.0048 105.505 111.8024 110.7795 105.8982 107.946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 4 13 11 13 2 5 4 13 11 13 2 7 9 14 15 16 22 7 9 14 15 16 22 11 17 17 19 21 21 11 17 17 19 21 21 8 10 1 1 1 9 8 10 1 1 1 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.2401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.0134 179.2879 170.716 180.2687 173.0638 179.0276 175.7877 183.343 181.8532 177.0249 180.4721 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 4 5 2 3 5 2 2 3 3 4 4 1 1 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 1 1 1 2 2 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 4 4 4 5 5 5 5 5 5 21 21 17 17 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 9 9 9 7 23 7 23 7 23 10 16 14 18 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -43.1837 74.6335 -167.9793 -99.5922 17.901 140.195 -62.5973 66.6033 174.8634 -55.9361 54.7713 -176.0282 117.7759 -0.8262 32.1277 -85.4371 -135.3661 -20.0255 94.9545 -149.7048 -3.8442 106.434 110.843 -138.8788 -85.9617 28.8563 31.5791 146.397 -39.0739 77.092 -156.9239 -40.7581 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00116 0.00125 0.00261 0.00305 0.00363 0.00556 0.00722 0.00903 0.00967 0.01037 0.01091 0.01206 0.01233 0.01279 0.01540 0.01629 0.01907 0.02087 0.02349 0.02643 0.02759 0.02920 0.03114 0.03275 0.03877 0.03918 0.04178 0.04244 0.04591 0.05327 0.06140 0.06849 0.06970 0.07326 0.07550 0.07889 0.08140 0.08238 0.08788 0.09265 0.10279 0.10557 0.14326 0.16140 0.23613 0.24285 0.26564 0.30194 0.31185 0.32256 0.34610 0.38394 0.47553 0.49066 0.49385 0.50878 0.50911 0.52145 0.52150 0.52152 0.52363 0.71071 Angle between quadratic step and forces= 81.55 degrees. 1 2 3 0.01029463 0.00007429 0.00000000 0.00005382 0.00001123 0.00001123 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.70174 2.64879 2.71426 2.73961 3.37685 3.43097 2.71761 1.82550 1.83409 1.99619 1.83819 1.84199 1.82711 1.83435 1.95546 1.97266 1.97892 2.78761 2.85177 2.76757 1.82721 1.82735 1.84554 1.89558 1.87282 1.94979 1.90426 1.96533 1.87335 2.04713 2.06278 2.02954 1.96332 1.93286 1.90102 1.84275 1.89205 1.88866 1.88746 1.90249 1.85358 1.84593 1.93365 1.76287 1.84141 1.95132 1.93347 1.84827 1.88401 3.04106 2.94984 3.12916 2.97956 3.14628 3.02053 3.12462 3.06807 3.19994 3.17394 3.08967 3.14983 -0.75370 1.30260 -2.93179 -1.73821 0.31243 2.44686 -1.09253 1.16245 3.05194 -0.97627 0.95594 -3.07227 2.05558 -0.01442 0.56073 -1.49116 -2.36258 -0.34951 1.65727 -2.61284 -0.06709 1.85762 1.93458 -2.42389 -1.50031 0.50364 0.55116 2.55511 -0.68197 1.34551 -2.73884 -0.71136 -0.00001 -0.00005 -0.00006 0.00005 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00005 0.00003 -0.00000 -0.00005 0.00006 -0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00003 0.00001 -0.00000 -0.00005 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00006 0.00003 0.00007 0.00004 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00021 -0.00041 0.00046 0.00096 0.00110 0.00054 -0.00000 0.00008 -0.00015 -0.00003 0.00008 0.00008 -0.00002 -0.00055 0.00046 -0.00026 -0.00044 0.00158 0.00132 0.00002 0.00003 -0.00008 0.00025 0.00016 -0.00033 0.00026 -0.00025 -0.00006 0.00221 0.00078 -0.00144 -0.00029 -0.00091 0.00018 0.00071 0.00052 -0.00022 -0.00217 -0.00154 -0.00128 0.00022 0.00111 0.00027 0.00002 0.00010 -0.00115 -0.00031 -0.00241 -0.00043 -0.00341 -0.00253 0.00009 -0.00219 -0.00174 -0.00013 0.00015 0.00272 0.00072 0.00610 -0.00343 -0.01040 -0.00987 -0.01004 -0.00198 -0.00146 -0.00164 0.00269 -0.00027 0.00280 -0.00016 0.00267 -0.00030 0.01163 0.01538 -0.00394 -0.00471 -0.00118 -0.00019 0.00147 0.00247 0.00044 0.00072 0.00107 0.00134 0.02343 0.02356 0.01895 0.01908 -0.01846 -0.02246 -0.01449 -0.01850 -0.00007 -0.00021 -0.00042 0.00046 0.00096 0.00110 0.00054 -0.00000 0.00008 -0.00015 -0.00003 0.00008 0.00008 -0.00002 -0.00055 0.00046 -0.00026 -0.00044 0.00158 0.00131 0.00002 0.00003 -0.00008 0.00024 0.00016 -0.00033 0.00026 -0.00025 -0.00006 0.00220 0.00076 -0.00144 -0.00029 -0.00092 0.00018 0.00071 0.00052 -0.00022 -0.00216 -0.00158 -0.00131 0.00024 0.00111 0.00027 0.00002 0.00010 -0.00114 -0.00031 -0.00245 -0.00043 -0.00344 -0.00255 0.00009 -0.00223 -0.00177 -0.00013 0.00014 0.00274 0.00072 0.00609 -0.00343 -0.01041 -0.00989 -0.01004 -0.00198 -0.00146 -0.00164 0.00269 -0.00027 0.00280 -0.00016 0.00267 -0.00029 0.01162 0.01536 -0.00394 -0.00471 -0.00118 -0.00019 0.00147 0.00247 0.00044 0.00072 0.00107 0.00134 0.02344 0.02357 0.01893 0.01906 -0.01845 -0.02246 -0.01451 -0.01851 2.70167 2.64858 2.71384 2.74008 3.37780 3.43206 2.71815 1.82550 1.83417 1.99604 1.83816 1.84207 1.82718 1.83434 1.95491 1.97312 1.97866 2.78717 2.85335 2.76888 1.82723 1.82738 1.84546 1.89583 1.87298 1.94946 1.90452 1.96508 1.87330 2.04933 2.06353 2.02810 1.96303 1.93194 1.90120 1.84346 1.89257 1.88844 1.88530 1.90091 1.85227 1.84616 1.93476 1.76313 1.84143 1.95142 1.93233 1.84796 1.88157 3.04064 2.94640 3.12662 2.97965 3.14405 3.01877 3.12449 3.06822 3.20268 3.17466 3.09575 3.14640 -0.76411 1.29271 -2.94183 -1.74019 0.31097 2.44522 -1.08984 1.16217 3.05474 -0.97643 0.95861 -3.07256 2.06720 0.00094 0.55680 -1.49587 -2.36377 -0.34970 1.65874 -2.61037 -0.06665 1.85834 1.93564 -2.42255 -1.47688 0.52721 0.57009 2.57418 -0.70042 1.32305 -2.75334 -0.72987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000023 0.038904 0.010314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.062052e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 685.5597007277 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) -0.0214864376 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.429699 0.000000 1.401679 2.299503 0.000000 1.436324 2.308396 2.312075 0.000000 1.449740 2.383174 2.372467 2.325009 0.000000 4.265387 4.410345 3.318038 4.389793 5.591689 0.000000 2.452816 2.948104 3.681433 2.797449 1.438097 6.707548 0.000000 2.908219 3.086672 4.123935 1.939226 3.311098 5.942641 2.841404 0.000000 2.796975 3.542053 2.803378 1.815589 3.912704 3.360540 4.586339 3.196583 0.000000 4.153062 3.217194 3.945661 4.693325 5.405639 3.255447 6.164157 5.554319 4.730165 0.000000 3.351276 3.625564 4.659483 3.426719 2.491274 7.538246 1.056339 2.826574 5.206385 6.800887 0.000000 4.000782 4.487689 5.219811 3.954539 2.977440 8.176002 1.650173 3.371740 5.649546 7.683823 0.970697 0.000000 4.143594 4.160801 3.486828 4.041195 5.554676 0.970558 6.513116 5.376411 2.936706 3.006853 7.248827 7.914943 0.000000 3.755143 4.038809 3.223693 3.361308 5.123864 1.632478 6.018500 4.722709 1.982066 3.691975 6.723641 7.310884 1.043885 0.000000 3.336741 3.513100 4.710694 3.044432 2.893250 7.267835 1.665495 1.945248 4.732492 6.538349 1.034785 1.627070 6.858629 6.287142 0.000000 3.725965 3.423715 3.275115 3.799466 5.161091 1.634501 6.040133 4.976110 3.143109 2.020991 6.738264 7.488821 1.047199 1.702435 6.357128 0.000000 3.653512 4.277996 3.417816 2.776998 4.832917 2.992326 5.556498 4.024884 0.974739 4.850507 6.172599 6.615144 2.518007 1.475140 5.665289 3.004066 0.000000 4.078915 4.918292 3.644720 3.272058 5.110910 3.245989 5.927485 4.663323 1.548270 5.565058 6.596946 6.936715 3.018513 2.030640 6.172608 3.676285 0.966916 0.000000 3.633721 3.683768 4.940588 2.838438 3.754444 6.885770 2.910710 0.972727 4.156930 6.248056 2.535505 3.016795 6.308137 5.680851 1.509093 5.852442 4.974482 5.597517 0.000000 4.021551 3.718566 5.328145 3.364872 4.287762 7.031613 3.463456 1.544074 4.598028 5.993401 3.047892 3.665876 6.387210 5.873451 2.072777 5.818891 5.344596 6.076545 0.966991 0.000000 3.607513 2.758921 3.547802 3.914621 4.951735 2.983075 5.641074 4.720007 3.889744 0.966863 6.240729 7.100124 2.510968 3.003771 5.877815 1.464535 4.031441 4.816129 5.453841 5.230946 0.000000 2.753203 1.786951 2.912113 3.226571 4.034663 3.346290 4.695745 4.046163 3.606768 1.551103 5.312765 6.180177 2.963600 3.209670 5.016387 1.995005 3.979673 4.744321 4.753353 4.587999 0.976616 0.000000 2.026411 2.670864 2.595679 3.188758 0.966013 5.863792 1.996356 4.193087 4.669777 5.498506 2.999490 3.471624 5.944821 5.647726 3.589055 5.502136 5.539217 5.787038 4.581937 5.027401 5.205555 4.283561 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:.4144,-.6654,-.5686;.256,-1.2166,.741;-.6761,-1.0609,-1.3554;.4032,.7646,-.4345;1.6878,-1.0342,-1.1554;-3.8383,-.3464,-.6486;2.8633,-.5666,-.4717;1.5735,1.5711,.8849;-1.1386,1.6488,-.8053;-2.645,-1.8768,1.9652;3.6616,-.1589,.0872;4.3178,.2111,-.525;-3.5751,.2584,.0634;-2.9494,.9884,-.3432;3.2503,.6176,.6337;-3.04,-.2907,.7766;-2.0338,2.033,-.8397;-2.2027,2.2223,-1.7727;2.4393,1.6953,1.3106;2.2968,1.5025,2.2474;-2.278,-.996,1.8095;-1.3732,-1.1391,1.471;1.7509,-1.9811,-1.3361; 1.2038549 0.5029542 0.4787081 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= 2.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018075387653 -784.018075388 1 7.814100568495e+02 -3.216605043576e+03 9.656273817090e+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= 2.87D+01 9.86D-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= 1.42D+00 1.47D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.87D-02 2.00D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.80D-05 8.36D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.07D-07 3.47D-05. 43 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.28D-10 1.02D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.53D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.384 1.056 77.795 0.935 -0.067 77.151 77.040 1.272 74.029 1.306 -0.138 73.975 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5700.900S Wed Jun 28 23:35:46 2023 -24.66189 -24.65376 -24.64730 -19.19587 -19.19508 -19.15317 -19.15269 -19.15262 -19.13868 -6.86723 -1.20986 -1.16872 -1.16171 -1.09719 -1.09654 -1.04188 -1.03998 -1.03668 -1.02406 -0.59600 -0.59323 -0.59147 -0.58640 -0.58191 -0.56002 -0.55881 -0.55208 -0.53671 -0.50972 -0.50730 -0.45501 -0.44306 -0.44090 -0.43042 -0.42770 -0.41501 -0.40949 -0.40897 -0.40139 -0.39794 -0.38075 -0.37214 -0.35303 -0.35192 -0.34938 -0.33964 -0.01070 0.01020 0.02084 0.02539 0.06021 0.07115 0.07568 0.08995 0.11005 0.11358 0.12237 0.13032 0.13318 0.14180 0.14799 0.15080 0.15656 0.16218 0.16654 0.17029 0.17809 0.18547 0.18893 0.19878 0.20493 0.21535 0.21613 0.22154 0.22285 0.23263 0.23899 0.24315 0.24998 0.26320 0.26894 0.27251 0.27948 0.28063 0.29340 0.30339 0.30712 0.31788 0.32756 0.33583 0.34489 0.34879 0.36262 0.37879 0.38398 0.40819 0.40887 0.43309 0.45338 0.46830 0.47942 0.48379 0.49089 0.50288 0.50546 0.51480 0.52011 0.52632 0.52993 0.54069 0.56051 0.56383 0.59270 0.60053 0.60923 0.62974 0.64137 0.64706 0.68578 0.75092 0.89172 0.90774 0.92143 0.93082 0.93599 0.95624 0.96936 0.97465 0.98242 0.98906 1.01170 1.02618 1.03781 1.04358 1.06307 1.07272 1.08509 1.10757 1.11947 1.15782 1.16022 1.18252 1.20836 1.21876 1.24873 1.26731 1.28586 1.30458 1.31952 1.32802 1.34505 1.35560 1.37591 1.38230 1.39021 1.39793 1.40987 1.42058 1.43104 1.44093 1.44339 1.46233 1.46631 1.47990 1.48778 1.50980 1.53250 1.56643 1.57593 1.60846 1.62788 1.63622 1.64519 1.65798 1.71260 1.71596 1.73043 1.75521 1.79569 1.80550 1.83835 1.85942 1.90435 1.93203 1.94183 1.97115 1.99881 2.00666 2.01627 2.04210 2.05894 2.10867 2.14671 2.18423 2.20108 2.23331 2.26181 2.28956 2.33162 2.37202 2.38264 2.41157 2.49014 2.55510 2.56909 2.58695 2.60730 2.61772 2.65221 2.69393 2.70713 2.71983 2.74803 2.75356 2.81143 2.82148 3.08683 3.09945 3.12139 3.14075 3.14495 3.17762 3.19523 3.20432 3.21397 3.25258 3.25458 3.28103 3.28232 3.28675 3.29227 3.31453 3.47279 3.50636 3.52040 3.66288 3.67548 3.68639 3.77061 3.79488 3.80091 3.81455 3.81682 3.82894 3.83454 3.84267 3.84562 3.85750 3.86257 3.87418 3.89937 3.90927 3.91988 3.94084 3.95946 4.08487 4.21149 4.22954 4.35731 4.64083 4.65157 4.93708 4.95453 4.96877 5.01634 5.09510 5.10754 5.25963 5.31920 5.35046 5.37741 5.51930 5.59899 5.62084 5.62994 5.65305 5.65518 5.77176 5.78977 6.30132 6.33271 6.35752 6.41855 6.45633 6.50912 6.57616 6.62449 6.66947 14.52965 49.83270 49.84188 49.87514 49.88152 49.90135 49.93570 66.81980 66.83792 66.84545 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 0.944677 -0.441155 -0.395273 -0.472015 -0.765702 0.357456 0.544502 0.345935 0.350567 0.343520 -0.584849 0.369276 -0.595604 0.548542 0.525256 0.556520 -0.670670 0.339169 -0.638394 0.334638 -0.681894 0.351139 0.334357 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 0.944677 -0.441155 -0.395273 -0.472015 -0.431344 0.854185 0.866915 0.019066 0.042178 0.012766 1.00000 1.05839120e-01 -5.00273650e-01 -3.98302349e-01 8.13839447e+01 1.05566480e+00 7.77950692e+01 9.35162383e-01 -6.72891174e-02 7.71510665e+01 -9.8635 -0.0007 0.0010 0.0014 12.7804 21.4217 32.1769 43.8835 47.2874 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 -784.0180754 2.749E-9 3.429E-5 0.171994 0.1901491 -783.8279262 -783.8269821 -783.8932234 20.9262408,-5.3310061,-15.5952347,-11.8956609,-3.4383431,-1.6832682 C01 [X(B1F3H13O6)] -0.1026351 -0.2217925 -0.6003287 2.3966737 -0.0678358 -0.0692244 -0.0200068 2.268805 -0.0004358 -0.2077559 0.0727887 2.3340087 -0.8804802 -0.1348818 0.3010164 -0.1701908 -0.9128584 0.2906257 0.3305953 0.2796572 -0.9781705 -1.08855 0.254957 -0.2619162 0.2401032 -0.7103965 0.128444 -0.2255559 0.1067659 -0.7645384 -0.8319464 -0.09116 -0.1871432 -0.0840911 -1.1031547 -0.3194429 -0.2052265 -0.3209962 -0.8830856 -1.5065935 0.3523571 0.0895792 0.3694275 -0.9044814 -0.03428 0.1247146 -0.0775574 -1.1708663 0.4777346 -0.0400806 0.0518469 -0.0450968 0.393239 -0.0070334 0.0259743 0.0042201 0.4376235 1.5278181 -0.3198411 0.5794919 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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:.1347,-.3884,-.8407;-.3297,-1.4045,.0515;-.9688,.1555,-1.5124;.7491,.6342,-.0409;1.1462,-.8931,-1.7484;-3.5248,1.6352,-.0002;2.3639,-1.365,-1.1461;2.0737,.1002,1.271;-.2171,2.1243,.3363;-3.2913,-1.3373,1.3065;3.2249,-1.6649,-.6128;4.0126,-1.3429,-1.0799;-3.0646,1.6267,.8543;-2.1574,2.1305,.7413;3.1675,-1.1832,.3013;-2.8716,.6299,1.1108;-.8461,2.7999,.6494;-.8574,3.4847,-.0332;2.8777,-.3751,1.5424;2.6086,-.9369,2.282;-2.5639,-.7399,1.5275;-1.7972,-1.0478,1.0068;.7948,-1.5466,-2.3669; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1347,-.3884,-.8407;-.3297,-1.4045,.0515;-.9688,.1555,-1.5124;.7491,.6342,-.0409;1.1462,-.8931,-1.7484;-3.5248,1.6352,-.0002;2.3639,-1.365,-1.1461;2.0737,.1002,1.271;-.2171,2.1243,.3363;-3.2913,-1.3373,1.3065;3.2249,-1.6649,-.6128;4.0126,-1.3429,-1.0799;-3.0646,1.6267,.8543;-2.1574,2.1305,.7413;3.1675,-1.1832,.3013;-2.8716,.6299,1.1108;-.8461,2.7999,.6494;-.8574,3.4847,-.0332;2.8777,-.3751,1.5424;2.6086,-.9369,2.282;-2.5639,-.7399,1.5275;-1.7972,-1.0478,1.0068;.7948,-1.5466,-2.3669; 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/ CONF4 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 46 685.5597007277 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) -0.0214864376 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429699 0.000000 1.401679 2.299503 0.000000 1.436324 2.308396 2.312075 0.000000 1.449740 2.383174 2.372467 2.325009 0.000000 4.265387 4.410345 3.318038 4.389793 5.591689 0.000000 2.452816 2.948104 3.681433 2.797449 1.438097 6.707548 0.000000 2.908219 3.086672 4.123935 1.939226 3.311098 5.942641 2.841404 0.000000 2.796975 3.542053 2.803378 1.815589 3.912704 3.360540 4.586339 3.196583 0.000000 4.153062 3.217194 3.945661 4.693325 5.405639 3.255447 6.164157 5.554319 4.730165 0.000000 3.351276 3.625564 4.659483 3.426719 2.491274 7.538246 1.056339 2.826574 5.206385 6.800887 0.000000 4.000782 4.487689 5.219811 3.954539 2.977440 8.176002 1.650173 3.371740 5.649546 7.683823 0.970697 0.000000 4.143594 4.160801 3.486828 4.041195 5.554676 0.970558 6.513116 5.376411 2.936706 3.006853 7.248827 7.914943 0.000000 3.755143 4.038809 3.223693 3.361308 5.123864 1.632478 6.018500 4.722709 1.982066 3.691975 6.723641 7.310884 1.043885 0.000000 3.336741 3.513100 4.710694 3.044432 2.893250 7.267835 1.665495 1.945248 4.732492 6.538349 1.034785 1.627070 6.858629 6.287142 0.000000 3.725965 3.423715 3.275115 3.799466 5.161091 1.634501 6.040133 4.976110 3.143109 2.020991 6.738264 7.488821 1.047199 1.702435 6.357128 0.000000 3.653512 4.277996 3.417816 2.776998 4.832917 2.992326 5.556498 4.024884 0.974739 4.850507 6.172599 6.615144 2.518007 1.475140 5.665289 3.004066 0.000000 4.078915 4.918292 3.644720 3.272058 5.110910 3.245989 5.927485 4.663323 1.548270 5.565058 6.596946 6.936715 3.018513 2.030640 6.172608 3.676285 0.966916 0.000000 3.633721 3.683768 4.940588 2.838438 3.754444 6.885770 2.910710 0.972727 4.156930 6.248056 2.535505 3.016795 6.308137 5.680851 1.509093 5.852442 4.974482 5.597517 0.000000 4.021551 3.718566 5.328145 3.364872 4.287762 7.031613 3.463456 1.544074 4.598028 5.993401 3.047892 3.665876 6.387210 5.873451 2.072777 5.818891 5.344596 6.076545 0.966991 0.000000 3.607513 2.758921 3.547802 3.914621 4.951735 2.983075 5.641074 4.720007 3.889744 0.966863 6.240729 7.100124 2.510968 3.003771 5.877815 1.464535 4.031441 4.816129 5.453841 5.230946 0.000000 2.753203 1.786951 2.912113 3.226571 4.034663 3.346290 4.695745 4.046163 3.606768 1.551103 5.312765 6.180177 2.963600 3.209670 5.016387 1.995005 3.979673 4.744321 4.753353 4.587999 0.976616 0.000000 2.026411 2.670864 2.595679 3.188758 0.966013 5.863792 1.996356 4.193087 4.669777 5.498506 2.999490 3.471624 5.944821 5.647726 3.589055 5.502136 5.539217 5.787038 4.581937 5.027401 5.205555 4.283561 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:.4144,-.6654,-.5686;.256,-1.2166,.741;-.6761,-1.0609,-1.3554;.4032,.7646,-.4345;1.6878,-1.0342,-1.1554;-3.8383,-.3464,-.6486;2.8633,-.5666,-.4717;1.5735,1.5711,.8849;-1.1386,1.6488,-.8053;-2.645,-1.8768,1.9652;3.6616,-.1589,.0872;4.3178,.2111,-.525;-3.5751,.2584,.0634;-2.9494,.9884,-.3432;3.2503,.6176,.6337;-3.04,-.2907,.7766;-2.0338,2.033,-.8397;-2.2027,2.2223,-1.7727;2.4393,1.6953,1.3106;2.2968,1.5025,2.2474;-2.278,-.996,1.8095;-1.3732,-1.1391,1.471;1.7509,-1.9811,-1.3361; 1.2038549 0.5029542 0.4787081 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= 2.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018075387666 -784.018075388 1 7.814100722809e+02 -3.216605050791e+03 9.656273734926e+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. PT114.700S Wed Jun 28 23:36:01 2023 -24.66189 -24.65376 -24.64730 -19.19587 -19.19508 -19.15317 -19.15269 -19.15262 -19.13868 -6.86723 -1.20986 -1.16872 -1.16171 -1.09719 -1.09654 -1.04188 -1.03998 -1.03668 -1.02406 -0.59600 -0.59323 -0.59147 -0.58640 -0.58192 -0.56002 -0.55881 -0.55208 -0.53671 -0.50972 -0.50730 -0.45501 -0.44306 -0.44090 -0.43042 -0.42771 -0.41501 -0.40949 -0.40897 -0.40139 -0.39794 -0.38075 -0.37214 -0.35303 -0.35192 -0.34938 -0.33964 -0.01070 0.01020 0.02084 0.02539 0.06021 0.07115 0.07568 0.08995 0.11005 0.11358 0.12237 0.13032 0.13318 0.14180 0.14799 0.15080 0.15656 0.16218 0.16654 0.17029 0.17809 0.18547 0.18893 0.19878 0.20493 0.21535 0.21613 0.22154 0.22285 0.23263 0.23899 0.24315 0.24998 0.26320 0.26894 0.27251 0.27948 0.28063 0.29340 0.30339 0.30712 0.31788 0.32756 0.33583 0.34489 0.34879 0.36262 0.37879 0.38398 0.40819 0.40887 0.43309 0.45338 0.46830 0.47942 0.48379 0.49089 0.50288 0.50546 0.51480 0.52011 0.52632 0.52993 0.54069 0.56051 0.56383 0.59270 0.60053 0.60923 0.62974 0.64137 0.64706 0.68578 0.75092 0.89172 0.90774 0.92143 0.93082 0.93599 0.95624 0.96936 0.97465 0.98242 0.98906 1.01170 1.02618 1.03781 1.04358 1.06307 1.07272 1.08509 1.10757 1.11947 1.15782 1.16022 1.18252 1.20836 1.21876 1.24873 1.26731 1.28586 1.30458 1.31952 1.32802 1.34505 1.35560 1.37590 1.38230 1.39021 1.39793 1.40987 1.42058 1.43104 1.44093 1.44339 1.46233 1.46631 1.47990 1.48778 1.50980 1.53250 1.56643 1.57593 1.60846 1.62788 1.63622 1.64519 1.65798 1.71260 1.71596 1.73043 1.75521 1.79569 1.80550 1.83835 1.85942 1.90435 1.93203 1.94183 1.97115 1.99881 2.00666 2.01627 2.04210 2.05894 2.10867 2.14671 2.18423 2.20108 2.23331 2.26181 2.28956 2.33162 2.37202 2.38264 2.41157 2.49014 2.55510 2.56909 2.58695 2.60730 2.61772 2.65221 2.69393 2.70713 2.71983 2.74803 2.75356 2.81143 2.82148 3.08683 3.09945 3.12139 3.14075 3.14495 3.17762 3.19523 3.20432 3.21397 3.25257 3.25458 3.28103 3.28232 3.28675 3.29227 3.31453 3.47279 3.50636 3.52040 3.66288 3.67548 3.68639 3.77061 3.79488 3.80091 3.81455 3.81682 3.82894 3.83454 3.84267 3.84562 3.85750 3.86257 3.87418 3.89937 3.90927 3.91988 3.94084 3.95946 4.08487 4.21149 4.22954 4.35731 4.64083 4.65157 4.93708 4.95453 4.96877 5.01634 5.09510 5.10754 5.25963 5.31920 5.35046 5.37740 5.51930 5.59899 5.62084 5.62994 5.65305 5.65518 5.77176 5.78977 6.30132 6.33271 6.35752 6.41855 6.45633 6.50912 6.57616 6.62448 6.66947 14.52966 49.83270 49.84188 49.87514 49.88152 49.90135 49.93570 66.81980 66.83792 66.84545 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 0.944678 -0.441155 -0.395272 -0.472015 -0.765702 0.357456 0.544502 0.345935 0.350567 0.343520 -0.584850 0.369277 -0.595604 0.548542 0.525256 0.556520 -0.670670 0.339169 -0.638394 0.334638 -0.681894 0.351139 0.334357 1.00000 0.2690 -1.2716 -1.0124 1.6475 -0.6266 -51.9081 -49.9544 6.3158 4.0439 -4.8598 33.5365 -17.7451 -15.7914 6.3158 4.0439 -4.8598 33.7809 -34.3188 8.4025 -16.1629 -24.4912 -42.5157 0.1940 12.8041 -7.1222 34.5814 -985.5058 -525.4515 -389.0699 149.8329 -8.7887 -8.1007 -38.8989 75.5229 -17.6534 -345.2887 -276.4377 -98.0970 -44.5551 -26.6249 8.2753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF4 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0180754 RMSD=3.396e-09 Dipole=-0.1026358,-0.2217913,-0.6003292 Quadrupole=20.9262423,-5.3310108,-15.5952315,-11.8956567,-3.4383401,-1.6832686 PG=C01 [X(B1F3H13O6)] 0 0.134666764 -0.388448184 -0.8407164111 0 -0.3297237463 -1.4044797129 0.0515051578 0 -0.9688259302 0.155496211 -1.5123805674 0 0.7491338412 0.6341994033 -0.0409363257 0 1.146208694 -0.8930873663 -1.7483885757 0 -3.5248014007 1.6352481369 -0.0001975733 0 2.3638648067 -1.365025714 -1.1461342595 0 2.073668448 0.1002350727 1.2709656417 0 -0.2171112228 2.1243085674 0.3363023599 0 -3.2912849908 -1.3372894887 1.3064865499 0 3.2249422258 -1.6648840555 -0.6127651948 0 4.0125601574 -1.3429020734 -1.0799243815 0 -3.0646237597 1.6267123661 0.8542887949 0 -2.1573509487 2.130480918 0.7412923847 0 3.1674935796 -1.1832140241 0.3012771936 0 -2.8715749456 0.6299259357 1.1107550445 0 -0.8460838532 2.7999389463 0.6494057127 0 -0.8574189262 3.4846886209 -0.0331743641 0 2.8777359617 -0.3751457788 1.5424170985 0 2.6086196688 -0.9369367189 2.2820373663 0 -2.5638719943 -0.7399265158 1.527511203 0 -1.7971898046 -1.0478494382 1.0067807396 0 0.7947532963 -1.5465813822 -2.3669394658 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1347,-.3884,-.8407;-.3297,-1.4045,.0515;-.9688,.1555,-1.5124;.7491,.6342,-.0409;1.1462,-.8931,-1.7484;-3.5248,1.6352,-.0002;2.3639,-1.365,-1.1461;2.0737,.1002,1.271;-.2171,2.1243,.3363;-3.2913,-1.3373,1.3065;3.2249,-1.6649,-.6128;4.0126,-1.3429,-1.0799;-3.0646,1.6267,.8543;-2.1574,2.1305,.7413;3.1675,-1.1832,.3013;-2.8716,.6299,1.1108;-.8461,2.7999,.6494;-.8574,3.4847,-.0332;2.8777,-.3751,1.5424;2.6086,-.9369,2.282;-2.5639,-.7399,1.5275;-1.7972,-1.0478,1.0068;.7948,-1.5466,-2.3669; 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/ CONF4 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 46 685.5597007277 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) -0.0214864376 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429699 0.000000 1.401679 2.299503 0.000000 1.436324 2.308396 2.312075 0.000000 1.449740 2.383174 2.372467 2.325009 0.000000 4.265387 4.410345 3.318038 4.389793 5.591689 0.000000 2.452816 2.948104 3.681433 2.797449 1.438097 6.707548 0.000000 2.908219 3.086672 4.123935 1.939226 3.311098 5.942641 2.841404 0.000000 2.796975 3.542053 2.803378 1.815589 3.912704 3.360540 4.586339 3.196583 0.000000 4.153062 3.217194 3.945661 4.693325 5.405639 3.255447 6.164157 5.554319 4.730165 0.000000 3.351276 3.625564 4.659483 3.426719 2.491274 7.538246 1.056339 2.826574 5.206385 6.800887 0.000000 4.000782 4.487689 5.219811 3.954539 2.977440 8.176002 1.650173 3.371740 5.649546 7.683823 0.970697 0.000000 4.143594 4.160801 3.486828 4.041195 5.554676 0.970558 6.513116 5.376411 2.936706 3.006853 7.248827 7.914943 0.000000 3.755143 4.038809 3.223693 3.361308 5.123864 1.632478 6.018500 4.722709 1.982066 3.691975 6.723641 7.310884 1.043885 0.000000 3.336741 3.513100 4.710694 3.044432 2.893250 7.267835 1.665495 1.945248 4.732492 6.538349 1.034785 1.627070 6.858629 6.287142 0.000000 3.725965 3.423715 3.275115 3.799466 5.161091 1.634501 6.040133 4.976110 3.143109 2.020991 6.738264 7.488821 1.047199 1.702435 6.357128 0.000000 3.653512 4.277996 3.417816 2.776998 4.832917 2.992326 5.556498 4.024884 0.974739 4.850507 6.172599 6.615144 2.518007 1.475140 5.665289 3.004066 0.000000 4.078915 4.918292 3.644720 3.272058 5.110910 3.245989 5.927485 4.663323 1.548270 5.565058 6.596946 6.936715 3.018513 2.030640 6.172608 3.676285 0.966916 0.000000 3.633721 3.683768 4.940588 2.838438 3.754444 6.885770 2.910710 0.972727 4.156930 6.248056 2.535505 3.016795 6.308137 5.680851 1.509093 5.852442 4.974482 5.597517 0.000000 4.021551 3.718566 5.328145 3.364872 4.287762 7.031613 3.463456 1.544074 4.598028 5.993401 3.047892 3.665876 6.387210 5.873451 2.072777 5.818891 5.344596 6.076545 0.966991 0.000000 3.607513 2.758921 3.547802 3.914621 4.951735 2.983075 5.641074 4.720007 3.889744 0.966863 6.240729 7.100124 2.510968 3.003771 5.877815 1.464535 4.031441 4.816129 5.453841 5.230946 0.000000 2.753203 1.786951 2.912113 3.226571 4.034663 3.346290 4.695745 4.046163 3.606768 1.551103 5.312765 6.180177 2.963600 3.209670 5.016387 1.995005 3.979673 4.744321 4.753353 4.587999 0.976616 0.000000 2.026411 2.670864 2.595679 3.188758 0.966013 5.863792 1.996356 4.193087 4.669777 5.498506 2.999490 3.471624 5.944821 5.647726 3.589055 5.502136 5.539217 5.787038 4.581937 5.027401 5.205555 4.283561 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:.4144,-.6654,-.5686;.256,-1.2166,.741;-.6761,-1.0609,-1.3554;.4032,.7646,-.4345;1.6878,-1.0342,-1.1554;-3.8383,-.3464,-.6486;2.8633,-.5666,-.4717;1.5735,1.5711,.8849;-1.1386,1.6488,-.8053;-2.645,-1.8768,1.9652;3.6616,-.1589,.0872;4.3178,.2111,-.525;-3.5751,.2584,.0634;-2.9494,.9884,-.3432;3.2503,.6176,.6337;-3.04,-.2907,.7766;-2.0338,2.033,-.8397;-2.2027,2.2223,-1.7727;2.4393,1.6953,1.3106;2.2968,1.5025,2.2474;-2.278,-.996,1.8095;-1.3732,-1.1391,1.471;1.7509,-1.9811,-1.3361; 1.2038549 0.5029542 0.4787081 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= 2.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018075387665 -784.018075388 1 7.814100722809e+02 -3.216605050791e+03 9.656273734926e+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. PT1207.800S Wed Jun 28 23:38:53 2023 -24.66189 -24.65376 -24.64730 -19.19587 -19.19508 -19.15317 -19.15269 -19.15262 -19.13868 -6.86723 -1.20986 -1.16872 -1.16171 -1.09719 -1.09654 -1.04188 -1.03998 -1.03668 -1.02406 -0.59600 -0.59323 -0.59147 -0.58640 -0.58192 -0.56002 -0.55881 -0.55208 -0.53671 -0.50972 -0.50730 -0.45501 -0.44306 -0.44090 -0.43042 -0.42771 -0.41501 -0.40949 -0.40897 -0.40139 -0.39794 -0.38075 -0.37214 -0.35303 -0.35192 -0.34938 -0.33964 -0.01070 0.01020 0.02084 0.02539 0.06021 0.07115 0.07568 0.08995 0.11005 0.11358 0.12237 0.13032 0.13318 0.14180 0.14799 0.15080 0.15656 0.16218 0.16654 0.17029 0.17809 0.18547 0.18893 0.19878 0.20493 0.21535 0.21613 0.22154 0.22285 0.23263 0.23899 0.24315 0.24998 0.26320 0.26894 0.27251 0.27948 0.28063 0.29340 0.30339 0.30712 0.31788 0.32756 0.33583 0.34489 0.34879 0.36262 0.37879 0.38398 0.40819 0.40887 0.43309 0.45338 0.46830 0.47942 0.48379 0.49089 0.50288 0.50546 0.51480 0.52011 0.52632 0.52993 0.54069 0.56051 0.56383 0.59270 0.60053 0.60923 0.62974 0.64137 0.64706 0.68578 0.75092 0.89172 0.90774 0.92143 0.93082 0.93599 0.95624 0.96936 0.97465 0.98242 0.98906 1.01170 1.02618 1.03781 1.04358 1.06307 1.07272 1.08509 1.10757 1.11947 1.15782 1.16022 1.18252 1.20836 1.21876 1.24873 1.26731 1.28586 1.30458 1.31952 1.32802 1.34505 1.35560 1.37590 1.38230 1.39021 1.39793 1.40987 1.42058 1.43104 1.44093 1.44339 1.46233 1.46631 1.47990 1.48778 1.50980 1.53250 1.56643 1.57593 1.60846 1.62788 1.63622 1.64519 1.65798 1.71260 1.71596 1.73043 1.75521 1.79569 1.80550 1.83835 1.85942 1.90435 1.93203 1.94183 1.97115 1.99881 2.00666 2.01627 2.04210 2.05894 2.10867 2.14671 2.18423 2.20108 2.23331 2.26181 2.28956 2.33162 2.37202 2.38264 2.41157 2.49014 2.55510 2.56909 2.58695 2.60730 2.61772 2.65221 2.69393 2.70713 2.71983 2.74803 2.75356 2.81143 2.82148 3.08683 3.09945 3.12139 3.14075 3.14495 3.17762 3.19523 3.20432 3.21397 3.25257 3.25458 3.28103 3.28232 3.28675 3.29227 3.31453 3.47279 3.50636 3.52040 3.66288 3.67548 3.68639 3.77061 3.79488 3.80091 3.81455 3.81682 3.82894 3.83454 3.84267 3.84562 3.85750 3.86257 3.87418 3.89937 3.90927 3.91988 3.94084 3.95946 4.08487 4.21149 4.22954 4.35731 4.64083 4.65157 4.93708 4.95453 4.96877 5.01634 5.09510 5.10754 5.25963 5.31920 5.35046 5.37740 5.51930 5.59899 5.62084 5.62994 5.65305 5.65518 5.77176 5.78977 6.30132 6.33271 6.35752 6.41855 6.45633 6.50912 6.57616 6.62448 6.66947 14.52966 49.83270 49.84188 49.87514 49.88152 49.90135 49.93570 66.81980 66.83792 66.84545 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 0.944678 -0.441155 -0.395272 -0.472015 -0.765702 0.357456 0.544502 0.345935 0.350567 0.343520 -0.584850 0.369277 -0.595604 0.548542 0.525256 0.556520 -0.670670 0.339169 -0.638394 0.334638 -0.681894 0.351139 0.334357 1.00000 0.2690 -1.2716 -1.0124 1.6475 -0.6266 -51.9081 -49.9544 6.3158 4.0439 -4.8598 33.5365 -17.7451 -15.7914 6.3158 4.0439 -4.8598 33.7809 -34.3188 8.4025 -16.1629 -24.4912 -42.5157 0.1940 12.8041 -7.1222 34.5814 -985.5058 -525.4515 -389.0699 149.8329 -8.7887 -8.1007 -38.8989 75.5229 -17.6534 -345.2887 -276.4377 -98.0970 -44.5551 -26.6249 8.2753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF4 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0180754 RMSD=3.396e-09 Dipole=-0.1026358,-0.2217913,-0.6003292 Quadrupole=20.9262423,-5.3310108,-15.5952315,-11.8956567,-3.4383401,-1.6832686 PG=C01 [X(B1F3H13O6)] 0 0.134666764 -0.388448184 -0.8407164111 0 -0.3297237463 -1.4044797129 0.0515051578 0 -0.9688259302 0.155496211 -1.5123805674 0 0.7491338412 0.6341994033 -0.0409363257 0 1.146208694 -0.8930873663 -1.7483885757 0 -3.5248014007 1.6352481369 -0.0001975733 0 2.3638648067 -1.365025714 -1.1461342595 0 2.073668448 0.1002350727 1.2709656417 0 -0.2171112228 2.1243085674 0.3363023599 0 -3.2912849908 -1.3372894887 1.3064865499 0 3.2249422258 -1.6648840555 -0.6127651948 0 4.0125601574 -1.3429020734 -1.0799243815 0 -3.0646237597 1.6267123661 0.8542887949 0 -2.1573509487 2.130480918 0.7412923847 0 3.1674935796 -1.1832140241 0.3012771936 0 -2.8715749456 0.6299259357 1.1107550445 0 -0.8460838532 2.7999389463 0.6494057127 0 -0.8574189262 3.4846886209 -0.0331743641 0 2.8777359617 -0.3751457788 1.5424170985 0 2.6086196688 -0.9369367189 2.2820373663 0 -2.5638719943 -0.7399265158 1.527511203 0 -1.7971898046 -1.0478494382 1.0067807396 0 0.7947532963 -1.5465813822 -2.3669394658 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1347,-.3884,-.8407;-.3297,-1.4045,.0515;-.9688,.1555,-1.5124;.7491,.6342,-.0409;1.1462,-.8931,-1.7484;-3.5248,1.6352,-.0002;2.3639,-1.365,-1.1461;2.0737,.1002,1.271;-.2171,2.1243,.3363;-3.2913,-1.3373,1.3065;3.2249,-1.6649,-.6128;4.0126,-1.3429,-1.0799;-3.0646,1.6267,.8543;-2.1574,2.1305,.7413;3.1675,-1.1832,.3013;-2.8716,.6299,1.1108;-.8461,2.7999,.6494;-.8574,3.4847,-.0332;2.8777,-.3751,1.5424;2.6086,-.9369,2.282;-2.5639,-.7399,1.5275;-1.7972,-1.0478,1.0068;.7948,-1.5466,-2.3669; 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/ CONF4 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 46 685.5597007277 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) -0.0214864376 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429699 0.000000 1.401679 2.299503 0.000000 1.436324 2.308396 2.312075 0.000000 1.449740 2.383174 2.372467 2.325009 0.000000 4.265387 4.410345 3.318038 4.389793 5.591689 0.000000 2.452816 2.948104 3.681433 2.797449 1.438097 6.707548 0.000000 2.908219 3.086672 4.123935 1.939226 3.311098 5.942641 2.841404 0.000000 2.796975 3.542053 2.803378 1.815589 3.912704 3.360540 4.586339 3.196583 0.000000 4.153062 3.217194 3.945661 4.693325 5.405639 3.255447 6.164157 5.554319 4.730165 0.000000 3.351276 3.625564 4.659483 3.426719 2.491274 7.538246 1.056339 2.826574 5.206385 6.800887 0.000000 4.000782 4.487689 5.219811 3.954539 2.977440 8.176002 1.650173 3.371740 5.649546 7.683823 0.970697 0.000000 4.143594 4.160801 3.486828 4.041195 5.554676 0.970558 6.513116 5.376411 2.936706 3.006853 7.248827 7.914943 0.000000 3.755143 4.038809 3.223693 3.361308 5.123864 1.632478 6.018500 4.722709 1.982066 3.691975 6.723641 7.310884 1.043885 0.000000 3.336741 3.513100 4.710694 3.044432 2.893250 7.267835 1.665495 1.945248 4.732492 6.538349 1.034785 1.627070 6.858629 6.287142 0.000000 3.725965 3.423715 3.275115 3.799466 5.161091 1.634501 6.040133 4.976110 3.143109 2.020991 6.738264 7.488821 1.047199 1.702435 6.357128 0.000000 3.653512 4.277996 3.417816 2.776998 4.832917 2.992326 5.556498 4.024884 0.974739 4.850507 6.172599 6.615144 2.518007 1.475140 5.665289 3.004066 0.000000 4.078915 4.918292 3.644720 3.272058 5.110910 3.245989 5.927485 4.663323 1.548270 5.565058 6.596946 6.936715 3.018513 2.030640 6.172608 3.676285 0.966916 0.000000 3.633721 3.683768 4.940588 2.838438 3.754444 6.885770 2.910710 0.972727 4.156930 6.248056 2.535505 3.016795 6.308137 5.680851 1.509093 5.852442 4.974482 5.597517 0.000000 4.021551 3.718566 5.328145 3.364872 4.287762 7.031613 3.463456 1.544074 4.598028 5.993401 3.047892 3.665876 6.387210 5.873451 2.072777 5.818891 5.344596 6.076545 0.966991 0.000000 3.607513 2.758921 3.547802 3.914621 4.951735 2.983075 5.641074 4.720007 3.889744 0.966863 6.240729 7.100124 2.510968 3.003771 5.877815 1.464535 4.031441 4.816129 5.453841 5.230946 0.000000 2.753203 1.786951 2.912113 3.226571 4.034663 3.346290 4.695745 4.046163 3.606768 1.551103 5.312765 6.180177 2.963600 3.209670 5.016387 1.995005 3.979673 4.744321 4.753353 4.587999 0.976616 0.000000 2.026411 2.670864 2.595679 3.188758 0.966013 5.863792 1.996356 4.193087 4.669777 5.498506 2.999490 3.471624 5.944821 5.647726 3.589055 5.502136 5.539217 5.787038 4.581937 5.027401 5.205555 4.283561 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:.4144,-.6654,-.5686;.256,-1.2166,.741;-.6761,-1.0609,-1.3554;.4032,.7646,-.4345;1.6878,-1.0342,-1.1554;-3.8383,-.3464,-.6486;2.8633,-.5666,-.4717;1.5735,1.5711,.8849;-1.1386,1.6488,-.8053;-2.645,-1.8768,1.9652;3.6616,-.1589,.0872;4.3178,.2111,-.525;-3.5751,.2584,.0634;-2.9494,.9884,-.3432;3.2503,.6176,.6337;-3.04,-.2907,.7766;-2.0338,2.033,-.8397;-2.2027,2.2223,-1.7727;2.4393,1.6953,1.3106;2.2968,1.5025,2.2474;-2.278,-.996,1.8095;-1.3732,-1.1391,1.471;1.7509,-1.9811,-1.3361; 1.2038549 0.5029542 0.4787081 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.78D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023056343374 -784.056461451083 -0.033405107709 -784.056608167712 -0.000146716629 -784.056759556107 -0.000151388395 -784.056767042712 -0.000007486605 -784.056767828033 -0.000000785321 -784.056767846429 -0.000000018397 -784.056767853925 -0.000000007496 -784.056767853992 -0.000000000067 -784.056767854 9 7.812959387010e+02 -3.216824032511e+03 9.659217963268e+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. PT1981.300S Wed Jun 28 23:43:01 2023 -24.66002 -24.65186 -24.64523 -19.19533 -19.19459 -19.15299 -19.15246 -19.15229 -19.13699 -6.85707 -1.20615 -1.16586 -1.15854 -1.09607 -1.09555 -1.04075 -1.03885 -1.03548 -1.02153 -0.59447 -0.59044 -0.59012 -0.58543 -0.58063 -0.55861 -0.55745 -0.55065 -0.53366 -0.50679 -0.50436 -0.45407 -0.44261 -0.44013 -0.42992 -0.42685 -0.41473 -0.40931 -0.40857 -0.40061 -0.39719 -0.37991 -0.37109 -0.35326 -0.35215 -0.34952 -0.33911 -0.01149 0.00985 0.02005 0.02433 0.05818 0.06941 0.07399 0.08823 0.10828 0.10956 0.11684 0.12804 0.13093 0.13929 0.14432 0.14922 0.15383 0.15836 0.16410 0.16773 0.17527 0.18132 0.18385 0.19060 0.20128 0.20778 0.21297 0.21406 0.21847 0.22703 0.23133 0.24068 0.24543 0.25047 0.25868 0.26678 0.27476 0.27674 0.28470 0.29288 0.29941 0.30302 0.31058 0.31853 0.33667 0.34158 0.34638 0.36114 0.37322 0.37428 0.39437 0.41023 0.42015 0.43339 0.44306 0.45419 0.45733 0.46861 0.47928 0.48099 0.48940 0.49178 0.50442 0.50967 0.51571 0.52278 0.52921 0.53757 0.54734 0.55523 0.57061 0.57830 0.59499 0.60986 0.62261 0.63330 0.64053 0.66023 0.66219 0.66458 0.67266 0.68515 0.70852 0.71083 0.74454 0.75948 0.76362 0.78320 0.78953 0.79928 0.80652 0.82216 0.82760 0.83144 0.83422 0.84289 0.85400 0.87222 0.88314 0.90030 0.91411 0.92103 0.93768 0.94966 0.96214 0.96746 0.97538 0.98653 0.99417 1.00869 1.01844 1.02403 1.02976 1.04042 1.04316 1.04953 1.07603 1.08673 1.09348 1.10127 1.11425 1.11957 1.13004 1.13961 1.14875 1.14970 1.16054 1.16894 1.17731 1.20437 1.21535 1.21881 1.23883 1.24275 1.24707 1.25270 1.26280 1.27839 1.28222 1.29016 1.29111 1.30804 1.32490 1.33310 1.33856 1.34823 1.35876 1.37144 1.38337 1.40441 1.41445 1.43407 1.43944 1.44529 1.45928 1.46787 1.48927 1.49757 1.50644 1.51301 1.51825 1.53683 1.55297 1.57116 1.57474 1.58416 1.60148 1.61500 1.61644 1.62615 1.62875 1.64539 1.65719 1.68024 1.69261 1.72275 1.72798 1.73891 1.74983 1.76607 1.78758 1.79685 1.80595 1.81927 1.83561 1.86219 1.89969 1.92737 1.93640 1.97215 1.99152 2.02590 2.06555 2.10055 2.15374 2.19684 2.23187 2.25769 2.27734 2.29473 2.30408 2.35057 2.35798 2.38237 2.52079 2.55560 2.59853 2.64840 2.67251 2.68931 2.70002 2.74303 2.74684 2.76077 2.78787 2.79737 2.79877 2.82143 2.84548 2.89915 2.91334 2.92463 2.98477 2.99777 3.02651 3.09651 3.13844 3.14956 3.17098 3.19056 3.20548 3.22701 3.25333 3.26302 3.27912 3.30750 3.31941 3.32566 3.34014 3.35451 3.35906 3.37834 3.38956 3.41262 3.42756 3.43484 3.44354 3.47281 3.47955 3.50475 3.52744 3.53220 3.55455 3.55998 3.60282 3.70224 3.71788 3.72269 3.74838 3.78449 3.82467 3.87189 3.88300 3.90378 4.00494 4.01459 4.01579 4.06421 4.08359 4.10048 4.11717 4.13869 4.14792 4.15461 4.17407 4.23372 4.26382 4.27187 4.29476 4.29650 4.32194 4.36772 4.41244 4.50853 4.52913 4.58783 4.61345 4.62510 4.64410 4.66332 4.67569 4.68760 4.69004 4.72684 4.75092 4.76285 4.78651 4.80112 4.82130 4.83761 4.85456 4.86811 4.88307 4.89158 4.92562 4.93457 4.93876 4.95416 4.96237 4.98958 5.04022 5.04243 5.04927 5.07217 5.08248 5.08526 5.09025 5.09833 5.12190 5.14706 5.16819 5.17669 5.18764 5.20044 5.21015 5.21477 5.25047 5.26972 5.27260 5.27574 5.29437 5.30513 5.31505 5.35976 5.38579 5.39968 5.42434 5.44242 5.45665 5.47180 5.47383 5.49092 5.52072 5.55749 5.57513 5.58576 5.60851 5.63209 5.65068 5.66147 5.67113 5.68549 5.71802 5.73388 5.73956 5.74080 5.74734 5.81790 5.83172 5.88528 5.90977 5.93741 6.13986 6.42070 6.45885 6.47701 6.52134 6.56086 6.61098 6.64555 6.64853 6.66272 6.66987 6.67171 6.68714 6.70190 6.70648 6.72957 6.76837 6.77211 6.78857 6.82964 6.86031 6.89319 6.92501 6.93883 6.97423 6.99049 6.99637 7.01119 7.02859 7.06753 7.07636 7.08235 7.11444 7.13517 7.16247 7.22011 7.32146 7.36854 7.37814 7.44460 7.46462 7.65082 8.04170 8.07629 14.35576 14.36015 14.37245 14.38414 14.38803 14.39175 14.39604 14.39811 14.40113 14.41385 14.41588 14.42242 14.43250 14.44729 14.46010 14.46237 14.47044 14.53575 14.65606 14.65801 14.66228 14.67576 14.78917 14.81001 14.90941 14.91625 14.96678 15.03963 15.04540 15.04910 16.02577 19.34305 19.34547 19.35272 19.36211 19.39793 19.40277 19.41106 19.43403 19.46697 19.50792 19.53952 19.54849 19.56634 19.62817 19.63579 49.94999 49.96032 50.01439 50.02967 50.04852 50.16094 66.97750 67.05406 67.06469 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 1.236700 -0.475139 -0.437919 -0.473037 -1.027941 0.303540 0.703024 0.384983 0.413709 0.311597 -0.710504 0.322560 -0.696234 0.684103 0.651361 0.694034 -0.750311 0.306091 -0.699698 0.299050 -0.756822 0.412325 0.304528 1.00000 0.2516 -1.0402 -0.8252 1.3514 0.5782 -51.3593 -49.6701 6.0040 3.8704 -4.7186 34.0619 -17.8756 -16.1864 6.0040 3.8704 -4.7186 32.6663 -32.4227 9.0107 -15.7251 -22.4806 -40.1447 -0.1723 12.6626 -6.7704 34.1235 -960.6954 -520.5128 -387.1634 145.3226 -8.8396 -8.5012 -37.6602 73.1070 -17.3173 -339.6434 -273.9488 -98.8108 -43.2213 -25.1389 8.6508 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF4 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0567679 RMSD=6.781e-09 Dipole=-0.0729203,-0.1870879,-0.4922997 Quadrupole=21.0438171,-5.3864551,-15.657362,-12.1688952,-3.6503256,-1.408456 PG=C01 [X(B1F3H13O6)] 0 0.134666764 -0.388448184 -0.8407164111 0 -0.3297237463 -1.4044797129 0.0515051578 0 -0.9688259302 0.155496211 -1.5123805674 0 0.7491338412 0.6341994033 -0.0409363257 0 1.146208694 -0.8930873663 -1.7483885757 0 -3.5248014007 1.6352481369 -0.0001975733 0 2.3638648067 -1.365025714 -1.1461342595 0 2.073668448 0.1002350727 1.2709656417 0 -0.2171112228 2.1243085674 0.3363023599 0 -3.2912849908 -1.3372894887 1.3064865499 0 3.2249422258 -1.6648840555 -0.6127651948 0 4.0125601574 -1.3429020734 -1.0799243815 0 -3.0646237597 1.6267123661 0.8542887949 0 -2.1573509487 2.130480918 0.7412923847 0 3.1674935796 -1.1832140241 0.3012771936 0 -2.8715749456 0.6299259357 1.1107550445 0 -0.8460838532 2.7999389463 0.6494057127 0 -0.8574189262 3.4846886209 -0.0331743641 0 2.8777359617 -0.3751457788 1.5424170985 0 2.6086196688 -0.9369367189 2.2820373663 0 -2.5638719943 -0.7399265158 1.527511203 0 -1.7971898046 -1.0478494382 1.0067807396 0 0.7947532963 -1.5465813822 -2.3669394658