Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization acidity/ CONF5 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6523,.5637,.0716;-.7551,1.4473,.6886;-2.9383,.7289,.5848;-1.6756,.841,-1.3156;-1.1768,-.8081,.3138;-1.9099,-1.4164,.2027;-.1288,-1.4441,1.7686;1.8345,-1.5953,-.5151;2.2326,-1.0848,1.5476;1.0812,.6536,-2.456;1.1748,-.2786,-2.1834;2.0957,1.6114,-.0272;1.228,1.7027,.3832;.1596,.8518,-2.251;1.8697,1.3773,-.9494;1.125,-1.8501,-1.1384;.3138,-1.5307,-.7129;.4947,-2.0137,2.2525;.6957,-2.7033,1.6158;2.8654,-.8875,.8444;2.6905,.0461,.5998; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141421/Gau-4351.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141421/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 acidity/ CONF5 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 R24 1 1 1 1 2 4 5 5 5 7 8 8 9 9 10 10 10 11 12 12 12 16 18 20 2 3 4 5 13 14 6 7 17 18 16 20 18 20 11 14 15 16 13 15 21 17 19 21 1.4023 1.3944 1.4149 1.4719 2.0227 2.0599 0.9592 1.9024 1.9489 0.9733 0.9781 1.8472 2.0928 0.9664 0.9758 0.9647 1.8481 1.8879 0.9642 0.9779 1.7881 0.9701 0.9598 0.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 1 1 1 6 6 7 5 18 11 11 14 10 13 13 15 2 4 10 8 8 11 7 7 9 8 8 9 1 1 1 1 1 1 2 4 5 5 5 5 5 5 7 9 10 10 10 11 12 12 12 13 14 15 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 13 14 6 7 17 7 17 17 18 20 14 15 15 16 15 21 21 12 10 12 11 17 17 9 19 19 9 21 21 110.6961 108.5672 107.9509 108.8094 110.3554 110.4448 129.8213 115.5657 108.9705 127.9797 120.3965 107.3139 106.7646 81.8111 158.2363 151.5787 103.2043 96.05 98.8488 161.3332 102.4813 103.4707 101.4206 159.1675 161.1889 163.9752 96.7068 103.9658 89.4734 96.0133 102.9923 85.5035 95.27 94.6846 105.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 16 5 12 16 5 12 8 17 21 8 17 21 20 16 20 20 16 20 2 9 5 2 9 5 -1 -1 -1 -2 -2 -2 167.2613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.1802 169.9884 176.5622 181.2436 174.3839 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 6 17 1 1 6 6 7 7 5 5 13 13 15 15 11 11 17 17 20 20 18 18 14 15 11 15 11 14 10 10 15 21 13 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 5 5 5 5 5 7 7 12 12 12 12 16 16 16 16 9 9 9 9 10 10 10 10 10 10 11 11 12 12 12 12 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 13 14 7 7 7 16 16 16 16 16 16 18 18 20 20 20 20 20 20 20 20 18 18 20 20 11 11 14 14 15 15 16 16 13 13 15 15 13 13 13 14 14 14 6 7 17 6 7 17 6 7 17 12 10 18 18 18 8 11 8 11 8 11 9 19 8 9 8 9 9 21 9 21 7 19 8 21 16 16 4 4 12 12 8 17 2 2 10 10 -179.6918 -60.3193 59.4271 53.308 173.8559 -64.8692 158.9295 27.0457 -77.3417 37.836 -94.0477 161.5649 -82.5167 145.5995 41.2121 9.0681 28.3248 -153.9796 73.5376 -31.5552 90.9613 -5.8268 -142.4786 120.7333 -37.4382 -134.2263 82.868 -3.8874 81.5173 -13.3391 -23.1696 -118.0259 126.1128 20.9915 36.1504 -68.9709 -71.0278 31.5919 10.2101 106.505 -52.8242 47.7646 33.1953 -65.205 -54.8031 49.6134 -69.3883 34.6125 24.3169 -80.8459 -39.6398 67.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 662.4155457987 21 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= 286 RedAO= T EigKep= 2.25D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 29 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00067 0.00191 0.00375 0.00683 0.00725 0.00978 0.01264 0.01335 0.01444 0.01707 0.01931 0.02342 0.02885 0.03214 0.03526 0.03971 0.04230 0.04642 0.04979 0.05059 0.05251 0.05503 0.05751 0.06077 0.06465 0.06669 0.06860 0.07949 0.08254 0.09038 0.09229 0.09635 0.10527 0.11039 0.12666 0.14149 0.14717 0.15732 0.16715 0.17279 0.19014 0.31771 0.39092 0.41930 0.45408 0.46022 0.47299 0.47538 0.50123 0.50487 0.50868 0.51921 0.52561 0.55172 0.55630 0.63311 -6.87029035e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.67553 2.65530 2.69767 2.78693 3.62341 3.63053 1.81595 3.45719 3.61698 1.85508 1.85282 3.52955 3.70541 1.83871 1.85100 1.83362 3.55056 3.54998 1.83355 1.85148 3.48165 1.84208 1.81785 1.85430 1.93866 1.89408 1.87987 1.90015 1.92303 1.92797 2.21035 2.16217 1.89678 2.03268 2.05277 2.01292 1.94993 1.49596 2.87968 2.76216 1.79291 1.68706 1.68800 2.80268 1.79404 1.76434 1.78701 2.83438 2.78202 2.83345 1.74951 1.80635 1.63970 1.71984 1.81114 1.76694 1.67939 1.67663 1.82766 2.87430 3.02267 2.91520 3.13097 3.20516 3.05224 -2.84442 -0.75614 1.33140 0.96873 3.08092 -1.08846 2.68623 0.37745 -1.36027 0.56907 -1.73970 2.80576 -1.53107 2.44334 0.70561 -0.46064 0.21585 -2.57192 1.45707 -0.49828 1.55146 -0.20829 -2.49475 2.02868 -0.48497 -2.24473 1.24050 -0.57236 1.42693 -0.24734 -0.39722 -2.07149 2.15568 0.32459 0.50614 -1.32494 -0.96480 0.88484 0.11339 1.82314 -0.86111 0.85729 0.74583 -0.97184 -0.94149 0.86866 -1.23352 0.59016 0.81386 -1.02895 -0.67627 1.14907 -0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00009 0.00002 -0.00003 0.00001 0.00013 -0.00009 -0.00000 -0.00023 0.00034 0.00001 -0.00003 0.00039 -0.00017 -0.00000 -0.00003 -0.00000 0.00006 0.00041 -0.00001 -0.00001 0.00024 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00027 -0.00005 -0.00002 0.00004 0.00000 0.00002 -0.00009 0.00006 0.00022 0.00037 0.00001 -0.00016 0.00018 0.00018 -0.00000 -0.00014 0.00002 -0.00003 -0.00007 0.00015 -0.00010 -0.00001 -0.00004 -0.00001 0.00003 0.00041 -0.00011 0.00030 0.00000 -0.00014 -0.00002 -0.00027 0.00002 0.00012 -0.00013 -0.00040 -0.00040 -0.00039 -0.00033 -0.00033 -0.00037 0.00005 0.00001 -0.00010 0.00005 0.00000 -0.00011 0.00009 0.00005 -0.00006 0.00209 0.00056 0.00001 -0.00002 0.00005 0.00026 0.00039 0.00013 0.00026 0.00018 0.00030 -0.00028 -0.00071 0.00011 0.00019 0.00016 0.00024 -0.00017 -0.00019 -0.00011 -0.00013 0.00060 0.00071 -0.00036 -0.00007 0.00042 0.00057 -0.00026 -0.00014 -0.00017 -0.00016 -0.00057 -0.00060 -0.00176 -0.00173 0.00029 0.00015 -0.00007 -0.00004 -0.00003 0.00009 0.00033 -0.00008 -0.00000 -0.00006 -0.00020 0.00001 0.00001 -0.00017 -0.00006 0.00000 -0.00002 0.00000 -0.00018 0.00041 -0.00001 0.00001 0.00007 0.00001 -0.00000 -0.00001 0.00002 0.00004 -0.00003 0.00003 0.00000 -0.00006 -0.00002 0.00002 0.00005 0.00003 0.00007 -0.00015 -0.00002 0.00001 -0.00007 -0.00004 0.00002 -0.00001 0.00008 -0.00007 -0.00002 -0.00008 0.00022 -0.00004 -0.00002 -0.00005 0.00010 -0.00001 -0.00007 -0.00002 -0.00000 0.00002 0.00002 0.00009 0.00005 -0.00001 0.00002 -0.00004 0.00001 -0.00002 -0.00018 -0.00008 -0.00001 -0.00008 -0.00013 -0.00006 -0.00008 -0.00002 0.00012 0.00005 -0.00004 0.00011 0.00003 -0.00003 0.00011 0.00004 -0.00001 0.00034 -0.00014 -0.00009 -0.00005 0.00003 -0.00006 0.00014 0.00006 -0.00002 -0.00011 0.00008 0.00007 0.00008 0.00007 0.00008 0.00007 -0.00000 -0.00006 0.00006 0.00001 -0.00002 -0.00002 -0.00006 0.00004 -0.00021 -0.00012 -0.00019 -0.00021 -0.00005 -0.00002 0.00024 0.00022 0.00012 -0.00008 -0.00005 -0.00007 -0.00015 -0.00002 -0.00005 0.00011 0.00046 -0.00016 -0.00001 -0.00028 0.00014 0.00001 -0.00003 0.00022 -0.00024 -0.00000 -0.00005 -0.00000 -0.00011 0.00083 -0.00002 -0.00000 0.00031 -0.00001 -0.00001 -0.00004 0.00003 0.00006 -0.00000 0.00002 -0.00002 -0.00008 0.00025 -0.00004 0.00002 0.00007 0.00008 -0.00013 -0.00012 0.00007 0.00015 0.00033 0.00003 -0.00016 0.00026 0.00011 -0.00002 -0.00022 0.00024 -0.00008 -0.00009 0.00009 -0.00001 -0.00002 -0.00011 -0.00004 0.00003 0.00043 -0.00009 0.00039 0.00005 -0.00015 -0.00000 -0.00031 0.00003 0.00011 -0.00031 -0.00049 -0.00041 -0.00047 -0.00047 -0.00039 -0.00046 0.00003 0.00013 -0.00005 0.00001 0.00011 -0.00007 0.00005 0.00016 -0.00003 0.00208 0.00090 -0.00013 -0.00010 0.00001 0.00029 0.00033 0.00027 0.00031 0.00015 0.00019 -0.00019 -0.00064 0.00019 0.00026 0.00024 0.00031 -0.00018 -0.00025 -0.00005 -0.00012 0.00058 0.00069 -0.00042 -0.00004 0.00021 0.00045 -0.00045 -0.00035 -0.00023 -0.00018 -0.00033 -0.00037 -0.00163 -0.00182 0.00024 0.00007 2.67537 2.65528 2.69761 2.78703 3.62388 3.63037 1.81594 3.45691 3.61712 1.85510 1.85280 3.52977 3.70518 1.83871 1.85095 1.83362 3.55045 3.55080 1.83353 1.85148 3.48196 1.84207 1.81784 1.85426 1.93869 1.89414 1.87987 1.90017 1.92301 1.92789 2.21060 2.16213 1.89681 2.03275 2.05284 2.01279 1.94981 1.49604 2.87983 2.76248 1.79294 1.68690 1.68826 2.80279 1.79402 1.76412 1.78725 2.83430 2.78193 2.83354 1.74950 1.80634 1.63960 1.71981 1.81117 1.76738 1.67930 1.67702 1.82771 2.87414 3.02267 2.91489 3.13100 3.20526 3.05193 -2.84490 -0.75656 1.33092 0.96826 3.08053 -1.08892 2.68626 0.37759 -1.36033 0.56908 -1.73959 2.80569 -1.53102 2.44350 0.70559 -0.45857 0.21674 -2.57205 1.45697 -0.49828 1.55175 -0.20797 -2.49448 2.02899 -0.48482 -2.24453 1.24031 -0.57301 1.42712 -0.24708 -0.39698 -2.07118 2.15550 0.32435 0.50609 -1.32506 -0.96423 0.88554 0.11297 1.82311 -0.86090 0.85774 0.74537 -0.97219 -0.94171 0.86848 -1.23385 0.58978 0.81223 -1.03077 -0.67602 1.14915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.001270 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.434930e-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 R24 1 1 1 1 2 4 5 5 5 7 8 8 9 9 10 10 10 11 12 12 12 16 18 20 2 3 4 5 13 14 6 7 17 18 16 20 18 20 11 14 15 16 13 15 21 17 19 21 1.4158 1.4051 1.4275 1.4748 1.9174 1.9212 0.961 1.8295 1.914 0.9817 0.9805 1.8678 1.9608 0.973 0.9795 0.9703 1.8789 1.8786 0.9703 0.9798 1.8424 0.9748 0.962 0.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 1 1 1 6 6 7 5 18 11 11 14 10 13 13 15 2 4 10 8 8 11 7 7 9 8 8 9 1 1 1 1 1 1 2 4 5 5 5 5 5 5 7 9 10 10 10 11 12 12 12 13 14 15 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 13 14 6 7 17 7 17 17 18 20 14 15 15 16 15 21 21 12 10 12 11 17 17 9 19 19 9 21 21 111.0773 108.5229 107.7089 108.8707 110.1818 110.4644 126.6439 123.8833 108.6777 116.4639 117.6149 115.3321 111.7226 85.7124 164.9937 158.2598 102.7261 96.6615 96.7154 160.5816 102.791 101.0894 102.3884 162.3978 159.3981 162.3446 100.2393 103.4964 93.9482 98.5398 103.7709 101.2385 96.2218 96.0641 104.7169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 16 5 12 16 5 8 17 21 8 17 20 16 20 20 16 2 9 5 2 9 -1 -1 -1 -2 -2 164.685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.1862 167.0286 179.3912 183.642 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 6 17 1 1 6 6 7 7 5 5 13 13 15 15 11 11 17 17 20 20 18 18 14 15 11 15 11 14 10 10 15 21 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 5 5 5 5 5 7 7 12 12 12 12 16 16 16 16 9 9 9 9 10 10 10 10 10 10 11 11 12 12 12 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 13 14 7 7 7 16 16 16 16 16 16 18 18 20 20 20 20 20 20 20 20 18 18 20 20 11 11 14 14 15 15 16 16 13 13 15 13 13 13 14 14 14 6 7 17 6 7 17 6 7 17 12 10 18 18 18 8 11 8 11 8 11 9 19 8 9 8 9 9 21 9 21 7 19 8 21 16 16 4 4 12 12 8 17 2 2 10 -162.9732 -43.3238 76.2833 55.5039 176.5239 -62.3642 153.9095 21.6264 -77.938 32.6055 -99.6776 160.758 -87.7239 139.9929 40.4286 -26.3929 12.3671 -147.3601 83.4838 -28.5496 88.8923 -11.9342 -142.9387 116.2348 -27.7868 -128.6133 71.0756 -32.7941 81.757 -14.1717 -22.759 -118.6876 123.5111 18.5978 28.9997 -75.9136 -55.2792 50.6979 6.4969 104.4583 -49.3381 49.1192 42.7326 -55.6821 -53.9433 49.7705 -70.6755 33.8134 46.631 -58.9547 -38.7472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0218756943 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6523,.5637,.0716;-.7551,1.4473,.6886;-2.9383,.7289,.5848;-1.6756,.841,-1.3156;-1.1768,-.8081,.3138;-1.9099,-1.4164,.2027;-.1288,-1.4441,1.7686;1.8345,-1.5953,-.5151;2.2326,-1.0848,1.5476;1.0812,.6536,-2.456;1.1748,-.2786,-2.1834;2.0957,1.6114,-.0272;1.228,1.7027,.3832;.1596,.8518,-2.251;1.8697,1.3773,-.9494;1.125,-1.8501,-1.1384;.3138,-1.5307,-.7129;.4947,-2.0137,2.2525;.6957,-2.7033,1.6158;2.8654,-.8875,.8444;2.6905,.0461,.5999; 0.000000 1.402277 0.000000 1.394418 2.300624 0.000000 1.414884 2.287311 2.284411 0.000000 1.471908 2.324901 2.353460 2.371354 0.000000 2.001093 3.125825 2.409573 2.730596 0.959152 0.000000 3.038420 3.149491 3.743888 4.138436 1.902404 2.371749 0.000000 4.142822 4.172859 5.421343 4.347053 3.220925 3.816789 3.015379 0.000000 4.470832 4.009521 5.563663 5.213522 3.636277 4.367980 2.398743 2.161967 0.000000 3.724155 3.727051 5.040718 2.989284 3.860992 4.505697 4.869505 3.064672 4.514099 0.000000 3.713070 3.866750 5.059179 3.182959 3.470757 4.062476 4.321542 2.225297 3.960977 0.975789 0.000000 3.892926 2.943902 5.147234 4.059094 4.084011 5.026498 4.184418 3.254118 3.125441 2.800997 3.011516 0.000000 3.112963 2.022706 4.283295 3.472692 3.477306 4.428104 3.696274 3.471536 3.183564 3.030413 3.242804 0.964193 0.000000 2.959796 3.135652 4.201616 2.059864 3.334535 3.930449 4.637989 3.436045 4.740957 0.964720 1.520825 3.044713 2.967194 0.000000 3.756178 3.094785 5.088288 3.604302 3.956320 4.839203 4.397908 3.004353 3.525427 1.848064 2.178905 0.977893 1.514429 2.212359 0.000000 3.873466 4.212568 5.111847 3.888017 2.914241 3.346282 3.191732 0.978071 3.004479 2.829610 1.887863 3.762790 3.866244 3.077313 3.317538 0.000000 2.977854 3.460607 4.167280 3.153740 1.948895 2.407596 2.522130 1.534817 2.998424 2.898091 2.114575 3.676720 3.534432 2.840031 3.306555 0.970083 0.000000 4.001067 3.998335 4.699828 5.058725 2.829429 3.215661 0.973292 3.103166 2.092821 5.443228 4.811432 4.571816 4.224135 5.348274 4.862232 3.452805 3.009885 0.000000 4.309379 4.493619 5.103818 5.174777 2.965326 3.231442 1.512830 2.658071 2.232987 5.291276 4.532390 4.824542 4.606012 5.279947 4.960820 2.915101 2.635080 0.959844 0.000000 4.807597 4.310965 6.030190 5.317376 4.077643 4.847235 3.182637 1.847227 0.966397 4.056042 3.520884 2.756230 3.098863 4.464054 3.055897 2.808373 3.057735 2.978469 2.932558 0.000000 4.405320 3.720743 5.670060 4.833623 3.970792 4.843631 3.396318 2.161064 1.544944 3.506764 3.185795 1.788086 2.220395 3.896356 2.201361 3.011239 3.139807 3.434441 3.545497 0.980818 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.8019,.1767,.1095;1.2245,-.1117,1.3544;3.0334,.8102,.2723;2.0026,-1.0388,-.5864;.873,1.0458,-.6311;1.3598,1.514,-1.312;-.4154,2.2538,.0759;-2.1699,.0829,-1.065;-2.4943,1.2493,.7263;-.578,-2.5262,-.8393;-1.0004,-1.7925,-1.3245;-1.3501,-1.5076,1.6531;-.53,-1.0193,1.7895;.3417,-2.2433,-.7691;-1.1621,-2.0129,.8372;-1.5535,-.0545,-1.8119;-.7095,.2957,-1.4863;-1.224,2.7944,.1109;-1.6092,2.663,-.7584;-2.9779,.4293,.5596;-2.4804,-.2622,1.0457; 0.9670648 0.6606915 0.5395501 -24.50621 -24.50234 -24.49808 -19.01431 -18.99870 -18.99634 -18.99537 -18.99407 -18.99369 -6.71419 -1.06107 -1.01779 -1.01297 -0.90867 -0.89926 -0.88743 -0.88571 -0.88048 -0.87163 -0.44124 -0.42296 -0.41056 -0.40509 -0.40461 -0.40163 -0.38969 -0.36440 -0.36099 -0.31495 -0.29178 -0.28538 -0.28251 -0.27921 -0.27488 -0.27032 -0.26548 -0.25058 -0.24617 -0.22858 -0.22375 -0.21144 -0.19915 -0.19498 -0.19315 -0.19118 -0.18523 0.09980 0.13325 0.13892 0.14577 0.17304 0.19202 0.20409 0.21677 0.22189 0.23647 0.24765 0.25087 0.25927 0.26705 0.27305 0.27830 0.28079 0.29706 0.30326 0.31846 0.32361 0.32619 0.33197 0.33449 0.33581 0.35263 0.35735 0.36281 0.37418 0.37824 0.38279 0.38916 0.39366 0.39774 0.40388 0.40917 0.41562 0.41824 0.43603 0.44143 0.44426 0.46545 0.47930 0.48137 0.50719 0.53174 0.54302 0.55251 0.56630 0.58072 0.58490 0.60022 0.61485 0.63188 0.63882 0.64338 0.65781 0.65984 0.67621 0.68304 0.70388 0.70593 0.73105 0.74120 0.74416 0.76287 0.77514 0.78845 0.79603 0.90615 1.05678 1.08375 1.08874 1.09204 1.09507 1.09935 1.11481 1.14033 1.14579 1.15239 1.16469 1.16826 1.17565 1.18874 1.20390 1.21524 1.23356 1.23646 1.25037 1.29337 1.36973 1.37937 1.38737 1.40149 1.40728 1.41687 1.43128 1.45399 1.46796 1.47627 1.49157 1.49814 1.50526 1.51899 1.52257 1.53345 1.53614 1.55319 1.56531 1.57098 1.57576 1.58526 1.60095 1.61632 1.62180 1.64391 1.64846 1.66891 1.67788 1.70657 1.73444 1.77513 1.79608 1.80707 1.83861 1.84583 1.88748 1.90249 1.93618 1.95598 2.12029 2.16050 2.17421 2.20992 2.23215 2.25432 2.27546 2.29679 2.33399 2.33564 2.40854 2.43130 2.46532 2.48267 2.48613 2.50106 2.55943 2.62393 2.75559 2.76622 2.78317 2.80444 2.82839 2.83860 2.86556 2.88214 2.90347 2.92719 3.18476 3.21502 3.22327 3.24131 3.24708 3.25228 3.26568 3.26823 3.27556 3.28834 3.30614 3.33371 3.35446 3.44270 3.46824 3.47690 3.49725 3.51885 3.63917 3.79576 3.82717 3.84275 3.87056 3.92119 3.93132 3.94002 3.94769 3.95958 3.97526 3.98042 4.00843 4.01230 4.02494 4.04528 4.05410 4.05714 4.07251 4.10506 4.11809 4.24194 4.38518 4.40082 4.51101 4.78917 4.80097 5.12917 5.13872 5.15983 5.17160 5.20339 5.21317 5.44104 5.47083 5.48963 5.53587 5.56670 5.60340 5.68352 5.77444 5.79529 5.80618 5.82367 5.90010 6.43811 6.46001 6.47157 6.50808 6.55119 6.57998 6.58995 6.73321 6.75882 14.70861 50.01030 50.02925 50.03768 50.05662 50.06098 50.08418 66.96805 66.98189 66.99195 1-A. 0.5626 1.9410 -1.7755 2.6901 -96.1030 -81.7901 -73.1961 -1.4387 -1.3347 -5.5379 -12.4066 1.9063 10.5003 -1.4387 -1.3347 -5.5379 15.1563 2.5048 5.1518 19.9337 -5.3950 -13.8029 22.1793 17.1153 -9.7269 -4.1466 -1623.6569 -1077.3330 -498.7456 -8.5106 26.3064 0.2496 -57.8092 -19.6868 9.7288 -372.6105 -322.7675 -230.6378 -16.0825 18.7692 -13.1623 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.549,.4794,.1222;-.6232,1.2433,.8732;-2.8605,.6752,.5871;-1.4764,.8924,-1.2424;-1.1696,-.9398,.2523;-1.9534,-1.4808,.124;-.1433,-1.3798,1.7014;1.8242,-1.6097,-.5995;2.1503,-1.0917,1.5111;1.0652,.7195,-2.5201;1.1744,-.2218,-2.2718;2.0545,1.6475,-.0385;1.1753,1.6786,.3707;.144,.8999,-2.2744;1.8508,1.4449,-.9752;1.127,-1.8044,-1.2608;.3025,-1.5646,-.7994;.5038,-1.7887,2.316;.534,-2.709,2.0376;2.8137,-.9116,.8225;2.6802,.032,.5884; 0.000000 1.415827 0.000000 1.405125 2.325906 0.000000 1.427543 2.307948 2.304299 0.000000 1.474778 2.334483 2.362032 2.384322 0.000000 2.001529 3.122731 2.384514 2.779680 0.960960 0.000000 2.815422 2.792279 3.584337 3.950446 1.829466 2.403081 0.000000 4.032872 4.037095 5.345582 4.191425 3.183962 3.848415 3.036222 0.000000 4.252350 3.681235 5.392921 4.967029 3.553833 4.349218 2.319517 2.197539 0.000000 3.724710 3.826143 5.006757 2.849978 3.928554 4.576459 4.867102 3.112791 4.550592 0.000000 3.693198 3.907496 5.025718 3.054141 3.518642 4.136129 4.343277 2.268296 4.002427 0.979509 0.000000 3.791514 2.857377 5.049116 3.806173 4.144108 5.086837 4.125828 3.313162 3.148583 2.828146 3.042478 0.000000 2.986909 1.917426 4.164237 3.201835 3.516903 4.453249 3.586565 3.489315 3.150510 3.047775 3.254914 0.970275 0.000000 2.964265 3.257886 4.155206 1.921194 3.390298 3.977302 4.592037 3.453432 4.724552 0.970312 1.523052 3.034515 2.943920 0.000000 3.700651 3.094752 5.022824 3.383313 4.039308 4.923341 4.372583 3.077682 3.564452 1.878877 2.217340 0.979763 1.523910 2.213157 0.000000 3.780127 4.111581 5.046075 3.748428 2.882947 3.392753 3.250964 0.980473 3.039442 2.821216 1.878567 3.777534 3.846462 3.050667 3.341116 0.000000 2.907800 3.396809 4.116224 3.065554 1.914023 2.438941 2.546928 1.535464 2.996003 2.959628 2.175177 3.737103 3.556554 2.876529 3.388936 0.974786 0.000000 3.764455 3.541849 4.514199 4.875611 2.789262 3.307180 0.981668 3.205617 1.960819 5.476656 4.894181 4.444750 4.032021 5.331952 4.806469 3.630717 3.129889 0.000000 4.263099 4.279682 5.007930 5.269777 3.036467 3.370107 1.529259 3.134951 2.346364 5.727949 5.016756 5.059788 4.737196 5.636481 5.297704 3.471266 3.067878 0.961967 0.000000 4.632376 4.056913 5.896597 5.091505 4.024079 4.851524 3.120290 1.867758 0.973005 4.109775 3.569031 2.804742 3.098006 4.472066 3.116355 2.825270 3.059909 2.887199 3.147164 0.000000 4.278273 3.529981 5.577854 4.622697 3.984751 4.896311 3.347273 2.199683 1.547482 3.569771 3.242298 1.842409 2.241334 3.921844 2.264716 3.033771 3.182446 3.322068 3.770844 0.981253 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.7191,.121,.0928;1.0536,.1366,1.3424;3.026,.6236,.21;1.783,-1.2279,-.3702;.9369,.9506,-.8424;1.5272,1.2895,-1.5208;-.1856,2.1859,-.0934;-2.1141,.0974,-1.16;-2.2905,1.4592,.5558;-.6858,-2.6224,-.6581;-1.0698,-1.9153,-1.2167;-1.3779,-1.3081,1.7486;-.5321,-.8362,1.8066;.2455,-2.3588,-.59;-1.2352,-1.9171,.9944;-1.4999,-.2043,-1.8621;-.6452,.1835,-1.5987;-.9296,2.7959,.1016;-1.2277,3.0788,-.7681;-2.8655,.6818,.4471;-2.4576,-.0106,1.0101; 0.9510341 0.7014534 0.5639482 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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.36D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 2.21344289e-01 7.63644140e-01 -6.98539717e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000713098 -0.003521645 0.001067773 0.008366284 0.005066770 0.004263096 -0.008319757 0.000331382 0.003176549 0.002629983 0.000908110 -0.009228777 0.004514492 -0.003929332 0.000473579 -0.002169201 -0.000620044 -0.000278821 -0.004022907 0.002924276 -0.002951911 0.002121695 -0.000572506 0.001352194 -0.001924821 -0.000428360 0.003921402 0.003632194 0.001513295 -0.000297491 -0.000018899 -0.003167661 -0.000771443 0.003824133 -0.000409813 0.000751465 -0.005729993 0.001215227 0.002115559 -0.005985579 0.001104605 0.000511936 -0.000423781 0.000647743 -0.003089834 0.001435562 -0.000739677 -0.003229340 -0.004711801 0.001676231 0.002665074 0.003852346 0.001048149 0.003194094 0.000107885 -0.003264324 -0.001839522 0.001574222 -0.002479554 -0.002114526 0.000534845 0.002697129 0.000308944 0.009228777 0.003174055 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.055023939043 -783.055024525297 -0.000000586254 -783.055024527176 -0.000000001879 -783.055024531970 -0.000000004794 -783.055024532350 -0.000000000379 -783.055024532338 0.000000000011 -783.055024532 6 7.806832068992e+02 -3.207311857202e+03 9.762393721438e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT9870.200S Wed Jun 28 08:55:26 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 B F F F O H H H H O H O H H H O H O H O H 1.053763 -0.493463 -0.419242 -0.455744 -0.912074 0.273273 0.387145 0.386614 0.320701 -0.685134 0.356697 -0.684702 0.292890 0.295690 0.373200 -0.743024 0.357353 -0.604459 0.237336 -0.750355 0.413535 -1.00000 -24.51048 -24.50693 -24.50329 -19.01418 -19.00488 -18.98594 -18.98583 -18.98567 -18.98347 -6.72332 -1.06175 -1.02049 -1.01605 -0.90626 -0.88827 -0.88601 -0.87357 -0.87339 -0.86091 -0.44533 -0.42428 -0.40342 -0.39660 -0.39486 -0.39352 -0.38440 -0.36444 -0.36157 -0.31716 -0.29147 -0.28428 -0.28235 -0.27460 -0.26866 -0.26727 -0.25964 -0.25287 -0.24420 -0.23220 -0.22738 -0.20888 -0.19852 -0.19011 -0.18442 -0.18129 -0.17472 0.09773 0.13219 0.13986 0.14643 0.17255 0.19571 0.20932 0.21722 0.22437 0.23936 0.25269 0.25556 0.26257 0.26555 0.27146 0.28385 0.28778 0.30417 0.30887 0.31502 0.32429 0.32571 0.33649 0.34177 0.34988 0.35405 0.35844 0.37045 0.37521 0.37786 0.38585 0.38981 0.39473 0.39962 0.40443 0.41125 0.41654 0.42282 0.43637 0.43826 0.44315 0.46140 0.47376 0.48398 0.49912 0.51828 0.52578 0.55141 0.56668 0.58167 0.58925 0.60626 0.62138 0.63772 0.64284 0.65265 0.65516 0.66370 0.67769 0.68574 0.70655 0.71093 0.72415 0.74272 0.74633 0.76097 0.78041 0.78812 0.81448 0.89501 1.06586 1.07561 1.08831 1.09148 1.10168 1.11665 1.12358 1.14250 1.14553 1.16634 1.17225 1.17757 1.18932 1.19977 1.21258 1.22363 1.24206 1.25118 1.25998 1.29932 1.36765 1.37462 1.39031 1.39861 1.40975 1.41844 1.44280 1.46208 1.47695 1.48664 1.49617 1.50680 1.51225 1.51810 1.52714 1.53770 1.54409 1.56073 1.56984 1.57656 1.58552 1.58940 1.60030 1.61250 1.62405 1.64096 1.65846 1.67413 1.69598 1.70806 1.73400 1.78078 1.79598 1.80676 1.84427 1.85688 1.89868 1.90561 1.92893 1.96374 2.10190 2.14559 2.16620 2.19730 2.21539 2.27942 2.31586 2.33875 2.34787 2.36789 2.40288 2.42155 2.47650 2.48156 2.50040 2.53394 2.55984 2.64174 2.74253 2.76393 2.80046 2.80711 2.81483 2.85617 2.86307 2.88833 2.91371 2.93578 3.17419 3.21330 3.22200 3.24289 3.24866 3.25985 3.26646 3.27624 3.28380 3.29335 3.31442 3.33844 3.34552 3.44138 3.46442 3.47868 3.50228 3.51096 3.62783 3.80018 3.83185 3.84756 3.87216 3.91775 3.92707 3.93846 3.94500 3.96159 3.97363 3.97523 3.99946 4.02237 4.02878 4.04155 4.05728 4.06103 4.07350 4.09452 4.10860 4.22364 4.36345 4.37686 4.48698 4.78149 4.79234 5.14705 5.14790 5.16844 5.18217 5.20366 5.21624 5.43697 5.46718 5.49206 5.54662 5.57577 5.61280 5.67755 5.78249 5.79133 5.80698 5.82860 5.88814 6.44514 6.45897 6.47431 6.51168 6.55144 6.58005 6.60167 6.75000 6.76997 14.67328 50.01127 50.03755 50.04535 50.06281 50.06367 50.08816 66.96233 66.97734 66.98673 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 B F F F O H H H H O H O H H H O H O H O H 1.030163 -0.485785 -0.403495 -0.457819 -0.907143 0.281529 0.406022 0.371001 0.359427 -0.680626 0.359897 -0.682739 0.292619 0.293762 0.361945 -0.724208 0.356555 -0.643247 0.230556 -0.748395 0.389980 -1.00000 5.52768742e-01 1.08944317e+00 -9.53401873e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4050 2.7691 -2.4233 3.9388 -94.1191 -79.1583 -73.2983 -2.0360 -2.0516 -7.2345 -11.9272 3.0336 8.8936 -2.0360 -2.0516 -7.2345 17.5317 23.8564 1.4975 14.0847 -5.1460 -12.9574 26.4797 16.8371 -14.2033 -2.2256 -1501.4270 -1036.7212 -517.6223 15.2096 13.4695 -40.8165 -79.5378 -18.8988 6.9237 -354.5115 -302.6092 -227.2355 -15.8165 18.9365 -15.6091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0550245 9.889E-9 1.564E-5 -7.0435793,8.3647939,-1.3212147,5.6759345,2.0820936,-0.2311659 C01 [X(B1F3H11O6)] -0.9470359 -1.1844704 0.3186972 -0.000032737 0.000079761 0.000012689 -0.000022100 -0.000021976 -0.000009030 0.000021939 -0.000008521 -0.000006547 0.000006943 -0.000020295 0.000006344 0.000017263 -0.000032262 -0.000018420 0.000007890 -0.000011402 0.000010238 0.000000666 0.000005818 -0.000007506 0.000011490 0.000000146 0.000016677 -0.000013329 -0.000002970 -0.000000345 -0.000004193 -0.000003413 0.000017305 0.000005754 0.000018263 -0.000014182 -0.000001358 0.000004717 -0.000007630 0.000014139 -0.000008399 0.000006081 -0.000005647 0.000008993 -0.000003282 -0.000004224 0.000008744 -0.000015930 0.000002224 -0.000015051 0.000003316 -0.000009878 0.000006280 0.000004928 0.000008505 -0.000008630 0.000002509 -0.000002999 -0.000002895 0.000001185 -0.000006970 0.000006854 -0.000015389 0.000006622 -0.000003761 0.000016987 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.549,.4794,.1222;-.6232,1.2433,.8732;-2.8605,.6752,.5871;-1.4764,.8924,-1.2424;-1.1696,-.9398,.2523;-1.9534,-1.4808,.124;-.1433,-1.3798,1.7014;1.8242,-1.6097,-.5995;2.1503,-1.0917,1.5111;1.0652,.7195,-2.5201;1.1744,-.2218,-2.2718;2.0545,1.6475,-.0385;1.1753,1.6786,.3707;.144,.8999,-2.2744;1.8508,1.4449,-.9752;1.127,-1.8044,-1.2608;.3025,-1.5646,-.7994;.5038,-1.7887,2.316;.534,-2.709,2.0376;2.8137,-.9116,.8225;2.6802,.032,.5884; Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization acidity/ CONF5 gas EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.549,.4794,.1222;-.6232,1.2433,.8732;-2.8605,.6752,.5871;-1.4764,.8924,-1.2424;-1.1696,-.9398,.2523;-1.9534,-1.4808,.124;-.1433,-1.3798,1.7014;1.8242,-1.6097,-.5995;2.1503,-1.0917,1.5111;1.0652,.7195,-2.5201;1.1744,-.2218,-2.2718;2.0545,1.6475,-.0385;1.1753,1.6786,.3707;.144,.8999,-2.2744;1.8508,1.4449,-.9752;1.127,-1.8044,-1.2608;.3025,-1.5646,-.7994;.5038,-1.7887,2.316;.534,-2.709,2.0376;2.8137,-.9116,.8225;2.6802,.032,.5884; Optimization acidity/ CONF5 gas 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas/CONF5/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 R24 1 1 1 1 2 4 5 5 5 7 8 8 9 9 10 10 10 11 12 12 12 16 18 20 2 3 4 5 13 14 6 7 17 18 16 20 18 20 11 14 15 16 13 15 21 17 19 21 1.4158 1.4051 1.4275 1.4748 1.9174 1.9212 0.961 1.8295 1.914 0.9817 0.9805 1.8678 1.9608 0.973 0.9795 0.9703 1.8789 1.8786 0.9703 0.9798 1.8424 0.9748 0.962 0.9813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 1 1 1 6 6 7 5 18 11 11 14 10 13 13 15 2 4 10 8 8 11 7 7 9 8 8 9 1 1 1 1 1 1 2 4 5 5 5 5 5 5 7 9 10 10 10 11 12 12 12 13 14 15 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 13 14 6 7 17 7 17 17 18 20 14 15 15 16 15 21 21 12 10 12 11 17 17 9 19 19 9 21 21 111.0773 108.5229 107.7089 108.8707 110.1818 110.4644 126.6439 123.8833 108.6777 116.4639 117.6149 115.3321 111.7226 85.7124 164.9937 158.2598 102.7261 96.6615 96.7154 160.5816 102.791 101.0894 102.3884 162.3978 159.3981 162.3446 100.2393 103.4964 93.9482 98.5398 103.7709 101.2385 96.2218 96.0641 104.7169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 16 5 12 16 5 12 8 17 21 8 17 21 20 16 20 20 16 20 2 9 5 2 9 5 -1 -1 -1 -2 -2 -2 164.685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.1862 167.0286 179.3912 183.642 174.8806 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 6 17 1 1 6 6 7 7 5 5 13 13 15 15 11 11 17 17 20 20 18 18 14 15 11 15 11 14 10 10 15 21 13 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 5 5 5 5 5 7 7 12 12 12 12 16 16 16 16 9 9 9 9 10 10 10 10 10 10 11 11 12 12 12 12 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 13 14 7 7 7 16 16 16 16 16 16 18 18 20 20 20 20 20 20 20 20 18 18 20 20 11 11 14 14 15 15 16 16 13 13 15 15 13 13 13 14 14 14 6 7 17 6 7 17 6 7 17 12 10 18 18 18 8 11 8 11 8 11 9 19 8 9 8 9 9 21 9 21 7 19 8 21 16 16 4 4 12 12 8 17 2 2 10 10 -162.9732 -43.3238 76.2833 55.5039 176.5239 -62.3642 153.9095 21.6264 -77.938 32.6055 -99.6776 160.758 -87.7239 139.9929 40.4286 -26.3929 12.3671 -147.3601 83.4838 -28.5496 88.8923 -11.9342 -142.9387 116.2348 -27.7868 -128.6133 71.0756 -32.7941 81.757 -14.1717 -22.759 -118.6876 123.5111 18.5978 28.9997 -75.9136 -55.2792 50.6979 6.4969 104.4583 -49.3381 49.1192 42.7326 -55.6821 -53.9433 49.7705 -70.6755 33.8134 46.631 -58.9547 -38.7472 65.8371 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00033 0.00046 0.00051 0.00084 0.00093 0.00192 0.00240 0.00312 0.00364 0.00410 0.00462 0.00573 0.00640 0.00692 0.00788 0.00903 0.00960 0.01028 0.01176 0.01254 0.01281 0.01372 0.01485 0.01555 0.01590 0.01645 0.01892 0.01943 0.02123 0.02228 0.03258 0.04368 0.04852 0.05224 0.06271 0.06618 0.07191 0.08095 0.08652 0.09197 0.11510 0.21578 0.22779 0.24475 0.36387 0.38536 0.42042 0.42453 0.44657 0.45600 0.46045 0.46394 0.47258 0.50385 0.53895 0.54107 Angle between quadratic step and forces= 74.71 degrees. 1 2 0.00078083 0.00000078 0.00000151 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.67553 2.65530 2.69767 2.78693 3.62341 3.63053 1.81595 3.45719 3.61698 1.85508 1.85282 3.52955 3.70541 1.83871 1.85100 1.83362 3.55056 3.54998 1.83355 1.85148 3.48165 1.84208 1.81785 1.85430 1.93866 1.89408 1.87987 1.90015 1.92303 1.92797 2.21035 2.16217 1.89678 2.03268 2.05277 2.01292 1.94993 1.49596 2.87968 2.76216 1.79291 1.68706 1.68800 2.80268 1.79404 1.76434 1.78701 2.83438 2.78202 2.83345 1.74951 1.80635 1.63970 1.71984 1.81114 1.76694 1.67939 1.67663 1.82766 2.87430 3.02267 2.91520 3.13097 3.20516 3.05224 -2.84442 -0.75614 1.33140 0.96873 3.08092 -1.08846 2.68623 0.37745 -1.36027 0.56907 -1.73970 2.80576 -1.53107 2.44334 0.70561 -0.46064 0.21585 -2.57192 1.45707 -0.49828 1.55146 -0.20829 -2.49475 2.02868 -0.48497 -2.24473 1.24050 -0.57236 1.42693 -0.24734 -0.39722 -2.07149 2.15568 0.32459 0.50614 -1.32494 -0.96480 0.88484 0.11339 1.82314 -0.86111 0.85729 0.74583 -0.97184 -0.94149 0.86866 -1.23352 0.59016 0.81386 -1.02895 -0.67627 1.14907 -0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00012 -0.00006 0.00029 0.00178 -0.00057 -0.00001 -0.00085 -0.00048 0.00007 0.00003 -0.00059 -0.00130 0.00004 -0.00006 0.00002 -0.00087 0.00137 -0.00004 0.00005 0.00088 0.00002 -0.00001 -0.00006 0.00008 0.00009 -0.00006 0.00010 -0.00003 -0.00019 0.00078 -0.00045 0.00011 0.00016 0.00007 -0.00101 0.00025 0.00044 0.00042 0.00094 0.00008 0.00017 0.00077 -0.00036 -0.00008 -0.00063 0.00045 -0.00047 0.00012 0.00004 0.00010 -0.00004 -0.00028 -0.00049 0.00006 0.00123 -0.00013 0.00044 0.00011 0.00000 -0.00034 -0.00035 -0.00000 -0.00010 -0.00030 -0.00147 -0.00123 -0.00144 -0.00127 -0.00106 -0.00115 -0.00073 0.00047 -0.00023 -0.00078 0.00043 -0.00027 -0.00077 0.00044 -0.00026 0.00547 0.00268 -0.00180 -0.00108 -0.00146 0.00093 0.00088 0.00153 0.00148 0.00058 0.00053 0.00065 -0.00051 0.00056 0.00067 0.00071 0.00082 -0.00050 -0.00063 -0.00021 -0.00035 0.00087 0.00106 -0.00012 0.00032 -0.00009 0.00076 -0.00103 -0.00141 -0.00003 0.00019 -0.00012 -0.00021 -0.00402 -0.00429 -0.00032 -0.00088 -0.00016 -0.00012 -0.00006 0.00029 0.00178 -0.00057 -0.00001 -0.00085 -0.00048 0.00007 0.00003 -0.00059 -0.00130 0.00004 -0.00006 0.00002 -0.00087 0.00137 -0.00004 0.00005 0.00088 0.00002 -0.00001 -0.00006 0.00008 0.00009 -0.00006 0.00010 -0.00003 -0.00019 0.00078 -0.00045 0.00011 0.00016 0.00007 -0.00101 0.00025 0.00044 0.00042 0.00094 0.00008 0.00017 0.00077 -0.00036 -0.00007 -0.00063 0.00045 -0.00047 0.00012 0.00004 0.00010 -0.00004 -0.00028 -0.00049 0.00006 0.00123 -0.00013 0.00044 0.00011 0.00000 -0.00034 -0.00035 -0.00000 -0.00010 -0.00030 -0.00147 -0.00123 -0.00145 -0.00127 -0.00106 -0.00115 -0.00073 0.00047 -0.00023 -0.00078 0.00043 -0.00027 -0.00077 0.00044 -0.00026 0.00547 0.00268 -0.00180 -0.00108 -0.00146 0.00093 0.00088 0.00153 0.00148 0.00058 0.00053 0.00065 -0.00051 0.00056 0.00067 0.00071 0.00082 -0.00050 -0.00063 -0.00021 -0.00035 0.00087 0.00106 -0.00012 0.00032 -0.00009 0.00076 -0.00103 -0.00141 -0.00003 0.00019 -0.00012 -0.00021 -0.00402 -0.00429 -0.00032 -0.00088 2.67537 2.65519 2.69760 2.78722 3.62519 3.62996 1.81595 3.45634 3.61650 1.85516 1.85286 3.52897 3.70411 1.83876 1.85095 1.83364 3.54969 3.55135 1.83351 1.85154 3.48253 1.84210 1.81785 1.85424 1.93874 1.89417 1.87982 1.90026 1.92301 1.92777 2.21113 2.16172 1.89689 2.03284 2.05284 2.01191 1.95018 1.49640 2.88010 2.76309 1.79299 1.68723 1.68877 2.80232 1.79397 1.76371 1.78746 2.83390 2.78214 2.83349 1.74960 1.80632 1.63942 1.71936 1.81120 1.76817 1.67925 1.67707 1.82777 2.87430 3.02233 2.91484 3.13096 3.20506 3.05195 -2.84589 -0.75738 1.32995 0.96746 3.07987 -1.08961 2.68549 0.37792 -1.36050 0.56829 -1.73928 2.80548 -1.53184 2.44378 0.70535 -0.45517 0.21852 -2.57372 1.45599 -0.49974 1.55240 -0.20741 -2.49322 2.03016 -0.48439 -2.24419 1.24116 -0.57287 1.42748 -0.24668 -0.39651 -2.07067 2.15518 0.32396 0.50593 -1.32529 -0.96394 0.88591 0.11328 1.82346 -0.86120 0.85806 0.74480 -0.97325 -0.94152 0.86885 -1.23364 0.58995 0.80984 -1.03325 -0.67659 1.14819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.003513 0.000781 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.077813e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 667.3563029038 21 21 21 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) -0.0220492770 0.000000 1.415827 0.000000 1.405125 2.325906 0.000000 1.427543 2.307948 2.304299 0.000000 1.474778 2.334483 2.362032 2.384322 0.000000 2.001529 3.122731 2.384514 2.779680 0.960960 0.000000 2.815422 2.792279 3.584337 3.950446 1.829466 2.403081 0.000000 4.032872 4.037095 5.345582 4.191425 3.183962 3.848415 3.036222 0.000000 4.252350 3.681235 5.392921 4.967029 3.553833 4.349218 2.319517 2.197539 0.000000 3.724710 3.826143 5.006757 2.849978 3.928554 4.576459 4.867102 3.112791 4.550592 0.000000 3.693198 3.907496 5.025718 3.054141 3.518642 4.136129 4.343277 2.268296 4.002427 0.979509 0.000000 3.791514 2.857377 5.049116 3.806173 4.144108 5.086837 4.125828 3.313162 3.148583 2.828146 3.042478 0.000000 2.986909 1.917426 4.164237 3.201835 3.516903 4.453249 3.586565 3.489315 3.150510 3.047775 3.254914 0.970275 0.000000 2.964265 3.257886 4.155206 1.921194 3.390298 3.977302 4.592037 3.453432 4.724552 0.970312 1.523052 3.034515 2.943920 0.000000 3.700651 3.094752 5.022824 3.383313 4.039308 4.923341 4.372583 3.077682 3.564452 1.878877 2.217340 0.979763 1.523910 2.213157 0.000000 3.780127 4.111581 5.046075 3.748428 2.882947 3.392753 3.250964 0.980473 3.039442 2.821216 1.878567 3.777534 3.846462 3.050667 3.341116 0.000000 2.907800 3.396809 4.116224 3.065554 1.914023 2.438941 2.546928 1.535464 2.996003 2.959628 2.175177 3.737103 3.556554 2.876529 3.388936 0.974786 0.000000 3.764455 3.541849 4.514199 4.875611 2.789262 3.307180 0.981668 3.205617 1.960819 5.476656 4.894181 4.444750 4.032021 5.331952 4.806469 3.630717 3.129889 0.000000 4.263099 4.279682 5.007930 5.269777 3.036467 3.370107 1.529259 3.134951 2.346364 5.727949 5.016756 5.059788 4.737196 5.636481 5.297704 3.471266 3.067878 0.961967 0.000000 4.632376 4.056913 5.896597 5.091505 4.024079 4.851524 3.120290 1.867758 0.973005 4.109775 3.569031 2.804742 3.098006 4.472066 3.116355 2.825270 3.059909 2.887199 3.147164 0.000000 4.278273 3.529981 5.577854 4.622697 3.984751 4.896311 3.347273 2.199683 1.547482 3.569771 3.242298 1.842409 2.241334 3.921844 2.264716 3.033771 3.182446 3.322068 3.770844 0.981253 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.7191,.121,.0928;1.0536,.1366,1.3424;3.026,.6236,.21;1.783,-1.2279,-.3702;.9369,.9506,-.8424;1.5272,1.2895,-1.5208;-.1856,2.1859,-.0934;-2.1141,.0974,-1.16;-2.2905,1.4592,.5558;-.6858,-2.6224,-.6581;-1.0698,-1.9153,-1.2167;-1.3779,-1.3081,1.7486;-.5321,-.8362,1.8066;.2455,-2.3588,-.59;-1.2352,-1.9171,.9944;-1.4999,-.2043,-1.8621;-.6452,.1835,-1.5987;-.9296,2.7959,.1016;-1.2277,3.0788,-.7681;-2.8655,.6818,.4471;-2.4576,-.0106,1.0101; 0.9510341 0.7014534 0.5639482 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= 286 RedAO= T EigKep= 2.36D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.055024532370 -783.055024532 1 7.806832102601e+02 -3.207311884603e+03 9.762393961834e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.41D+01 1.06D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 2.69D+00 2.32D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.28D-02 1.95D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.75D-04 1.26D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 3.68D-07 5.38D-05. 46 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.17D-10 1.63D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 4.18D-13 6.55D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.21D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 370 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.341 -0.531 71.425 -1.559 -0.719 65.788 82.962 -0.015 82.121 -1.525 -0.703 80.429 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3152.800S Wed Jun 28 09:02:01 2023 -24.51048 -24.50693 -24.50329 -19.01418 -19.00488 -18.98594 -18.98583 -18.98567 -18.98347 -6.72332 -1.06175 -1.02049 -1.01605 -0.90626 -0.88827 -0.88601 -0.87357 -0.87339 -0.86091 -0.44533 -0.42428 -0.40342 -0.39660 -0.39486 -0.39352 -0.38440 -0.36444 -0.36157 -0.31716 -0.29147 -0.28428 -0.28235 -0.27460 -0.26866 -0.26727 -0.25964 -0.25287 -0.24420 -0.23220 -0.22738 -0.20888 -0.19852 -0.19011 -0.18442 -0.18129 -0.17472 0.09773 0.13219 0.13986 0.14643 0.17255 0.19571 0.20932 0.21722 0.22437 0.23936 0.25269 0.25556 0.26257 0.26555 0.27146 0.28385 0.28778 0.30417 0.30887 0.31502 0.32429 0.32571 0.33649 0.34177 0.34988 0.35405 0.35844 0.37045 0.37521 0.37786 0.38585 0.38981 0.39473 0.39962 0.40443 0.41125 0.41654 0.42282 0.43637 0.43826 0.44315 0.46140 0.47376 0.48398 0.49912 0.51828 0.52578 0.55141 0.56668 0.58167 0.58925 0.60626 0.62138 0.63772 0.64284 0.65265 0.65516 0.66370 0.67769 0.68574 0.70655 0.71093 0.72415 0.74272 0.74633 0.76097 0.78041 0.78812 0.81448 0.89501 1.06586 1.07561 1.08831 1.09148 1.10168 1.11665 1.12358 1.14250 1.14553 1.16634 1.17225 1.17757 1.18932 1.19977 1.21258 1.22363 1.24206 1.25118 1.25998 1.29932 1.36765 1.37462 1.39031 1.39861 1.40975 1.41844 1.44280 1.46208 1.47695 1.48664 1.49617 1.50680 1.51225 1.51810 1.52714 1.53770 1.54409 1.56073 1.56984 1.57656 1.58552 1.58940 1.60030 1.61250 1.62405 1.64096 1.65846 1.67413 1.69598 1.70806 1.73400 1.78078 1.79598 1.80676 1.84427 1.85688 1.89868 1.90561 1.92893 1.96374 2.10190 2.14559 2.16620 2.19730 2.21539 2.27942 2.31586 2.33875 2.34787 2.36789 2.40288 2.42155 2.47650 2.48156 2.50040 2.53394 2.55984 2.64174 2.74253 2.76393 2.80046 2.80711 2.81483 2.85617 2.86307 2.88833 2.91371 2.93578 3.17419 3.21330 3.22200 3.24289 3.24866 3.25985 3.26646 3.27624 3.28380 3.29335 3.31442 3.33844 3.34552 3.44138 3.46442 3.47868 3.50228 3.51096 3.62783 3.80018 3.83185 3.84756 3.87216 3.91775 3.92707 3.93846 3.94500 3.96159 3.97363 3.97523 3.99946 4.02237 4.02878 4.04155 4.05728 4.06103 4.07350 4.09452 4.10860 4.22364 4.36345 4.37686 4.48698 4.78149 4.79234 5.14705 5.14790 5.16844 5.18217 5.20366 5.21624 5.43697 5.46718 5.49206 5.54662 5.57577 5.61280 5.67755 5.78249 5.79133 5.80698 5.82860 5.88814 6.44514 6.45897 6.47431 6.51168 6.55144 6.58005 6.60167 6.75000 6.76997 14.67328 50.01127 50.03755 50.04535 50.06281 50.06367 50.08816 66.96233 66.97734 66.98673 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 B F F F O H H H H O H O H H H O H O H O H 1.030163 -0.485785 -0.403495 -0.457819 -0.907143 0.281529 0.406021 0.371001 0.359427 -0.680626 0.359897 -0.682739 0.292619 0.293762 0.361945 -0.724207 0.356555 -0.643247 0.230556 -0.748395 0.389981 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.030163 -0.485785 -0.403495 -0.457819 -0.625614 -0.026967 -0.028175 0.003349 -0.006669 0.001013 -1.00000 5.52768920e-01 1.08944323e+00 -9.53402060e-01 7.13414207e+01 -5.31222008e-01 7.14253064e+01 -1.55896322e+00 -7.19099390e-01 6.57876845e+01 -7.5178 -6.1964 -1.9390 -0.0008 0.0004 0.0005 40.9047 51.3374 57.8097 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 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0.000002218 -0.000015041 0.000003319 -0.000009860 0.000006276 0.000004923 0.000008504 -0.000008648 0.000002509 -0.000003002 -0.000002875 0.000001191 -0.000006914 0.000006837 -0.000015407 0.000006612 -0.000003730 0.000016974 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.549,.4794,.1222;-.6232,1.2433,.8732;-2.8605,.6752,.5871;-1.4764,.8924,-1.2424;-1.1696,-.9398,.2523;-1.9534,-1.4808,.124;-.1433,-1.3798,1.7014;1.8242,-1.6097,-.5995;2.1503,-1.0917,1.5111;1.0652,.7195,-2.5201;1.1744,-.2218,-2.2718;2.0545,1.6475,-.0385;1.1753,1.6786,.3707;.144,.8999,-2.2744;1.8508,1.4449,-.9752;1.127,-1.8044,-1.2608;.3025,-1.5646,-.7994;.5038,-1.7887,2.316;.534,-2.709,2.0376;2.8137,-.9116,.8225;2.6802,.032,.5884; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.549,.4794,.1222;-.6232,1.2433,.8732;-2.8605,.6752,.5871;-1.4764,.8924,-1.2424;-1.1696,-.9398,.2523;-1.9534,-1.4808,.124;-.1433,-1.3798,1.7014;1.8242,-1.6097,-.5995;2.1503,-1.0917,1.5111;1.0652,.7195,-2.5201;1.1744,-.2218,-2.2718;2.0545,1.6475,-.0385;1.1753,1.6786,.3707;.144,.8999,-2.2744;1.8508,1.4449,-.9752;1.127,-1.8044,-1.2608;.3025,-1.5646,-.7994;.5038,-1.7887,2.316;.534,-2.709,2.0376;2.8137,-.9116,.8225;2.6802,.032,.5884; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF5 gas 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 667.3563029038 21 21 21 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) -0.0220492770 0.000000 1.415827 0.000000 1.405125 2.325906 0.000000 1.427543 2.307948 2.304299 0.000000 1.474778 2.334483 2.362032 2.384322 0.000000 2.001529 3.122731 2.384514 2.779680 0.960960 0.000000 2.815422 2.792279 3.584337 3.950446 1.829466 2.403081 0.000000 4.032872 4.037095 5.345582 4.191425 3.183962 3.848415 3.036222 0.000000 4.252350 3.681235 5.392921 4.967029 3.553833 4.349218 2.319517 2.197539 0.000000 3.724710 3.826143 5.006757 2.849978 3.928554 4.576459 4.867102 3.112791 4.550592 0.000000 3.693198 3.907496 5.025718 3.054141 3.518642 4.136129 4.343277 2.268296 4.002427 0.979509 0.000000 3.791514 2.857377 5.049116 3.806173 4.144108 5.086837 4.125828 3.313162 3.148583 2.828146 3.042478 0.000000 2.986909 1.917426 4.164237 3.201835 3.516903 4.453249 3.586565 3.489315 3.150510 3.047775 3.254914 0.970275 0.000000 2.964265 3.257886 4.155206 1.921194 3.390298 3.977302 4.592037 3.453432 4.724552 0.970312 1.523052 3.034515 2.943920 0.000000 3.700651 3.094752 5.022824 3.383313 4.039308 4.923341 4.372583 3.077682 3.564452 1.878877 2.217340 0.979763 1.523910 2.213157 0.000000 3.780127 4.111581 5.046075 3.748428 2.882947 3.392753 3.250964 0.980473 3.039442 2.821216 1.878567 3.777534 3.846462 3.050667 3.341116 0.000000 2.907800 3.396809 4.116224 3.065554 1.914023 2.438941 2.546928 1.535464 2.996003 2.959628 2.175177 3.737103 3.556554 2.876529 3.388936 0.974786 0.000000 3.764455 3.541849 4.514199 4.875611 2.789262 3.307180 0.981668 3.205617 1.960819 5.476656 4.894181 4.444750 4.032021 5.331952 4.806469 3.630717 3.129889 0.000000 4.263099 4.279682 5.007930 5.269777 3.036467 3.370107 1.529259 3.134951 2.346364 5.727949 5.016756 5.059788 4.737196 5.636481 5.297704 3.471266 3.067878 0.961967 0.000000 4.632376 4.056913 5.896597 5.091505 4.024079 4.851524 3.120290 1.867758 0.973005 4.109775 3.569031 2.804742 3.098006 4.472066 3.116355 2.825270 3.059909 2.887199 3.147164 0.000000 4.278273 3.529981 5.577854 4.622697 3.984751 4.896311 3.347273 2.199683 1.547482 3.569771 3.242298 1.842409 2.241334 3.921844 2.264716 3.033771 3.182446 3.322068 3.770844 0.981253 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.7191,.121,.0928;1.0536,.1366,1.3424;3.026,.6236,.21;1.783,-1.2279,-.3702;.9369,.9506,-.8424;1.5272,1.2895,-1.5208;-.1856,2.1859,-.0934;-2.1141,.0974,-1.16;-2.2905,1.4592,.5558;-.6858,-2.6224,-.6581;-1.0698,-1.9153,-1.2167;-1.3779,-1.3081,1.7486;-.5321,-.8362,1.8066;.2455,-2.3588,-.59;-1.2352,-1.9171,.9944;-1.4999,-.2043,-1.8621;-.6452,.1835,-1.5987;-.9296,2.7959,.1016;-1.2277,3.0788,-.7681;-2.8655,.6818,.4471;-2.4576,-.0106,1.0101; 0.9510341 0.7014534 0.5639482 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= 286 RedAO= T EigKep= 2.36D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.055024532367 -783.055024532 1 7.806832057561e+02 -3.207311884592e+03 9.762394006768e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT40.800S Wed Jun 28 09:02:06 2023 -24.51048 -24.50693 -24.50329 -19.01418 -19.00488 -18.98594 -18.98583 -18.98567 -18.98347 -6.72332 -1.06175 -1.02049 -1.01605 -0.90626 -0.88827 -0.88601 -0.87357 -0.87339 -0.86091 -0.44533 -0.42428 -0.40342 -0.39660 -0.39486 -0.39352 -0.38440 -0.36444 -0.36157 -0.31716 -0.29147 -0.28428 -0.28235 -0.27460 -0.26866 -0.26727 -0.25964 -0.25287 -0.24420 -0.23220 -0.22738 -0.20888 -0.19852 -0.19011 -0.18442 -0.18129 -0.17472 0.09773 0.13219 0.13986 0.14643 0.17255 0.19571 0.20932 0.21722 0.22437 0.23936 0.25269 0.25556 0.26257 0.26555 0.27146 0.28385 0.28778 0.30417 0.30887 0.31502 0.32429 0.32571 0.33649 0.34177 0.34988 0.35405 0.35844 0.37045 0.37521 0.37786 0.38585 0.38981 0.39473 0.39962 0.40443 0.41125 0.41654 0.42282 0.43637 0.43826 0.44315 0.46140 0.47376 0.48398 0.49912 0.51828 0.52578 0.55141 0.56668 0.58167 0.58925 0.60626 0.62138 0.63772 0.64284 0.65265 0.65516 0.66370 0.67769 0.68574 0.70655 0.71093 0.72415 0.74272 0.74633 0.76097 0.78041 0.78812 0.81448 0.89501 1.06586 1.07561 1.08831 1.09148 1.10168 1.11665 1.12358 1.14250 1.14553 1.16634 1.17225 1.17757 1.18932 1.19977 1.21258 1.22363 1.24206 1.25118 1.25998 1.29932 1.36765 1.37462 1.39031 1.39861 1.40975 1.41844 1.44280 1.46208 1.47695 1.48664 1.49617 1.50680 1.51225 1.51810 1.52714 1.53770 1.54409 1.56073 1.56984 1.57656 1.58552 1.58940 1.60030 1.61250 1.62405 1.64096 1.65846 1.67413 1.69598 1.70806 1.73400 1.78078 1.79598 1.80676 1.84427 1.85688 1.89868 1.90561 1.92893 1.96374 2.10190 2.14559 2.16620 2.19730 2.21539 2.27942 2.31586 2.33875 2.34787 2.36789 2.40288 2.42155 2.47650 2.48156 2.50040 2.53394 2.55984 2.64174 2.74253 2.76393 2.80046 2.80711 2.81483 2.85617 2.86307 2.88833 2.91371 2.93578 3.17419 3.21330 3.22200 3.24289 3.24866 3.25985 3.26646 3.27624 3.28380 3.29335 3.31442 3.33844 3.34552 3.44138 3.46442 3.47868 3.50228 3.51096 3.62783 3.80018 3.83185 3.84756 3.87216 3.91775 3.92707 3.93846 3.94500 3.96159 3.97363 3.97523 3.99946 4.02237 4.02878 4.04155 4.05728 4.06103 4.07350 4.09452 4.10860 4.22364 4.36345 4.37686 4.48698 4.78149 4.79234 5.14705 5.14790 5.16844 5.18217 5.20366 5.21624 5.43697 5.46718 5.49206 5.54662 5.57577 5.61280 5.67755 5.78249 5.79133 5.80698 5.82860 5.88814 6.44514 6.45897 6.47431 6.51168 6.55144 6.58005 6.60167 6.75000 6.76997 14.67328 50.01127 50.03755 50.04535 50.06281 50.06367 50.08816 66.96233 66.97734 66.98673 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 B F F F O H H H H O H O H H H O H O H O H 1.030163 -0.485785 -0.403495 -0.457819 -0.907143 0.281529 0.406022 0.371001 0.359427 -0.680626 0.359897 -0.682739 0.292619 0.293762 0.361945 -0.724208 0.356555 -0.643247 0.230556 -0.748395 0.389980 -1.00000 1.4050 2.7691 -2.4233 3.9388 -94.1191 -79.1583 -73.2983 -2.0360 -2.0516 -7.2345 -11.9272 3.0336 8.8936 -2.0360 -2.0516 -7.2345 17.5317 23.8564 1.4975 14.0847 -5.1460 -12.9574 26.4797 16.8371 -14.2033 -2.2256 -1501.4270 -1036.7212 -517.6223 15.2096 13.4695 -40.8165 -79.5378 -18.8988 6.9237 -354.5115 -302.6092 -227.2355 -15.8165 18.9365 -15.6091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-164 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF5 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0550245 RMSD=2.477e-09 Dipole=-0.9470358,-1.1844703,0.318697 Quadrupole=-7.0435771,8.3647937,-1.3212166,5.6759344,2.082094,-0.2311666 PG=C01 [X(B1F3H11O6)] 0 -1.5490178031 0.4794193983 0.1221930084 0 -0.6232085554 1.2432785967 0.8731681698 0 -2.8604630003 0.6752035411 0.5871200733 0 -1.4764268475 0.8924068457 -1.2423769684 0 -1.1696300443 -0.9397752125 0.2522714309 0 -1.9533550163 -1.480842257 0.1239502465 0 -0.1433407459 -1.3797988534 1.7014277262 0 1.8242478366 -1.6096592179 -0.5995291746 0 2.1503270488 -1.091693785 1.5110538714 0 1.0652060022 0.719450758 -2.5200947735 0 1.1743559351 -0.2217631172 -2.2718187919 0 2.0544921559 1.6475265029 -0.0384827202 0 1.1752768937 1.6786182861 0.3707207438 0 0.1440157356 0.8998779715 -2.2744121295 0 1.8507578369 1.4448988062 -0.9751631656 0 1.1270024536 -1.8043553988 -1.260792141 0 0.3025098998 -1.5645704946 -0.7993560445 0 0.5037933152 -1.788682576 2.3160036274 0 0.5340197798 -2.7089994165 2.0376430873 0 2.8137480939 -0.9115525199 0.8224611442 0 2.6801771117 0.0319588504 0.5883597282 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.549,.4794,.1222;-.6232,1.2433,.8732;-2.8605,.6752,.5871;-1.4764,.8924,-1.2424;-1.1696,-.9398,.2523;-1.9534,-1.4808,.124;-.1433,-1.3798,1.7014;1.8242,-1.6097,-.5995;2.1503,-1.0917,1.5111;1.0652,.7195,-2.5201;1.1744,-.2218,-2.2718;2.0545,1.6475,-.0385;1.1753,1.6786,.3707;.144,.8999,-2.2744;1.8508,1.4449,-.9752;1.127,-1.8044,-1.2608;.3025,-1.5646,-.7994;.5038,-1.7887,2.316;.534,-2.709,2.0376;2.8137,-.9116,.8225;2.6802,.032,.5884; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 acidity/ CONF5 gas 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 667.3563029038 21 21 21 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) -0.0220492770 0.000000 1.415827 0.000000 1.405125 2.325906 0.000000 1.427543 2.307948 2.304299 0.000000 1.474778 2.334483 2.362032 2.384322 0.000000 2.001529 3.122731 2.384514 2.779680 0.960960 0.000000 2.815422 2.792279 3.584337 3.950446 1.829466 2.403081 0.000000 4.032872 4.037095 5.345582 4.191425 3.183962 3.848415 3.036222 0.000000 4.252350 3.681235 5.392921 4.967029 3.553833 4.349218 2.319517 2.197539 0.000000 3.724710 3.826143 5.006757 2.849978 3.928554 4.576459 4.867102 3.112791 4.550592 0.000000 3.693198 3.907496 5.025718 3.054141 3.518642 4.136129 4.343277 2.268296 4.002427 0.979509 0.000000 3.791514 2.857377 5.049116 3.806173 4.144108 5.086837 4.125828 3.313162 3.148583 2.828146 3.042478 0.000000 2.986909 1.917426 4.164237 3.201835 3.516903 4.453249 3.586565 3.489315 3.150510 3.047775 3.254914 0.970275 0.000000 2.964265 3.257886 4.155206 1.921194 3.390298 3.977302 4.592037 3.453432 4.724552 0.970312 1.523052 3.034515 2.943920 0.000000 3.700651 3.094752 5.022824 3.383313 4.039308 4.923341 4.372583 3.077682 3.564452 1.878877 2.217340 0.979763 1.523910 2.213157 0.000000 3.780127 4.111581 5.046075 3.748428 2.882947 3.392753 3.250964 0.980473 3.039442 2.821216 1.878567 3.777534 3.846462 3.050667 3.341116 0.000000 2.907800 3.396809 4.116224 3.065554 1.914023 2.438941 2.546928 1.535464 2.996003 2.959628 2.175177 3.737103 3.556554 2.876529 3.388936 0.974786 0.000000 3.764455 3.541849 4.514199 4.875611 2.789262 3.307180 0.981668 3.205617 1.960819 5.476656 4.894181 4.444750 4.032021 5.331952 4.806469 3.630717 3.129889 0.000000 4.263099 4.279682 5.007930 5.269777 3.036467 3.370107 1.529259 3.134951 2.346364 5.727949 5.016756 5.059788 4.737196 5.636481 5.297704 3.471266 3.067878 0.961967 0.000000 4.632376 4.056913 5.896597 5.091505 4.024079 4.851524 3.120290 1.867758 0.973005 4.109775 3.569031 2.804742 3.098006 4.472066 3.116355 2.825270 3.059909 2.887199 3.147164 0.000000 4.278273 3.529981 5.577854 4.622697 3.984751 4.896311 3.347273 2.199683 1.547482 3.569771 3.242298 1.842409 2.241334 3.921844 2.264716 3.033771 3.182446 3.322068 3.770844 0.981253 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.7191,.121,.0928;1.0536,.1366,1.3424;3.026,.6236,.21;1.783,-1.2279,-.3702;.9369,.9506,-.8424;1.5272,1.2895,-1.5208;-.1856,2.1859,-.0934;-2.1141,.0974,-1.16;-2.2905,1.4592,.5558;-.6858,-2.6224,-.6581;-1.0698,-1.9153,-1.2167;-1.3779,-1.3081,1.7486;-.5321,-.8362,1.8066;.2455,-2.3588,-.59;-1.2352,-1.9171,.9944;-1.4999,-.2043,-1.8621;-.6452,.1835,-1.5987;-.9296,2.7959,.1016;-1.2277,3.0788,-.7681;-2.8655,.6818,.4471;-2.4576,-.0106,1.0101; 0.9510341 0.7014534 0.5639482 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= 286 RedAO= T EigKep= 2.36D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.055024532367 -783.055024532 1 7.806832057561e+02 -3.207311884592e+03 9.762394006768e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT993.600S Wed Jun 28 09:04:28 2023 -24.51048 -24.50693 -24.50329 -19.01418 -19.00488 -18.98594 -18.98583 -18.98567 -18.98347 -6.72332 -1.06175 -1.02049 -1.01605 -0.90626 -0.88827 -0.88601 -0.87357 -0.87339 -0.86091 -0.44533 -0.42428 -0.40342 -0.39660 -0.39486 -0.39352 -0.38440 -0.36444 -0.36157 -0.31716 -0.29147 -0.28428 -0.28235 -0.27460 -0.26866 -0.26727 -0.25964 -0.25287 -0.24420 -0.23220 -0.22738 -0.20888 -0.19852 -0.19011 -0.18442 -0.18129 -0.17472 0.09773 0.13219 0.13986 0.14643 0.17255 0.19571 0.20932 0.21722 0.22437 0.23936 0.25269 0.25556 0.26257 0.26555 0.27146 0.28385 0.28778 0.30417 0.30887 0.31502 0.32429 0.32571 0.33649 0.34177 0.34988 0.35405 0.35844 0.37045 0.37521 0.37786 0.38585 0.38981 0.39473 0.39962 0.40443 0.41125 0.41654 0.42282 0.43637 0.43826 0.44315 0.46140 0.47376 0.48398 0.49912 0.51828 0.52578 0.55141 0.56668 0.58167 0.58925 0.60626 0.62138 0.63772 0.64284 0.65265 0.65516 0.66370 0.67769 0.68574 0.70655 0.71093 0.72415 0.74272 0.74633 0.76097 0.78041 0.78812 0.81448 0.89501 1.06586 1.07561 1.08831 1.09148 1.10168 1.11665 1.12358 1.14250 1.14553 1.16634 1.17225 1.17757 1.18932 1.19977 1.21258 1.22363 1.24206 1.25118 1.25998 1.29932 1.36765 1.37462 1.39031 1.39861 1.40975 1.41844 1.44280 1.46208 1.47695 1.48664 1.49617 1.50680 1.51225 1.51810 1.52714 1.53770 1.54409 1.56073 1.56984 1.57656 1.58552 1.58940 1.60030 1.61250 1.62405 1.64096 1.65846 1.67413 1.69598 1.70806 1.73400 1.78078 1.79598 1.80676 1.84427 1.85688 1.89868 1.90561 1.92893 1.96374 2.10190 2.14559 2.16620 2.19730 2.21539 2.27942 2.31586 2.33875 2.34787 2.36789 2.40288 2.42155 2.47650 2.48156 2.50040 2.53394 2.55984 2.64174 2.74253 2.76393 2.80046 2.80711 2.81483 2.85617 2.86307 2.88833 2.91371 2.93578 3.17419 3.21330 3.22200 3.24289 3.24866 3.25985 3.26646 3.27624 3.28380 3.29335 3.31442 3.33844 3.34552 3.44138 3.46442 3.47868 3.50228 3.51096 3.62783 3.80018 3.83185 3.84756 3.87216 3.91775 3.92707 3.93846 3.94500 3.96159 3.97363 3.97523 3.99946 4.02237 4.02878 4.04155 4.05728 4.06103 4.07350 4.09452 4.10860 4.22364 4.36345 4.37686 4.48698 4.78149 4.79234 5.14705 5.14790 5.16844 5.18217 5.20366 5.21624 5.43697 5.46718 5.49206 5.54662 5.57577 5.61280 5.67755 5.78249 5.79133 5.80698 5.82860 5.88814 6.44514 6.45897 6.47431 6.51168 6.55144 6.58005 6.60167 6.75000 6.76997 14.67328 50.01127 50.03755 50.04535 50.06281 50.06367 50.08816 66.96233 66.97734 66.98673 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 B F F F O H H H H O H O H H H O H O H O H 1.030163 -0.485785 -0.403495 -0.457819 -0.907143 0.281529 0.406022 0.371001 0.359427 -0.680626 0.359897 -0.682739 0.292619 0.293762 0.361945 -0.724208 0.356555 -0.643247 0.230556 -0.748395 0.389980 -1.00000 1.4050 2.7691 -2.4233 3.9388 -94.1191 -79.1583 -73.2983 -2.0360 -2.0516 -7.2345 -11.9272 3.0336 8.8936 -2.0360 -2.0516 -7.2345 17.5317 23.8564 1.4975 14.0847 -5.1460 -12.9574 26.4797 16.8371 -14.2033 -2.2256 -1501.4270 -1036.7212 -517.6223 15.2096 13.4695 -40.8165 -79.5378 -18.8988 6.9237 -354.5115 -302.6092 -227.2355 -15.8165 18.9365 -15.6091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-164 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF5 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0550245 RMSD=2.477e-09 Dipole=-0.9470358,-1.1844703,0.318697 Quadrupole=-7.0435771,8.3647937,-1.3212166,5.6759344,2.082094,-0.2311666 PG=C01 [X(B1F3H11O6)] 0 -1.5490178031 0.4794193983 0.1221930084 0 -0.6232085554 1.2432785967 0.8731681698 0 -2.8604630003 0.6752035411 0.5871200733 0 -1.4764268475 0.8924068457 -1.2423769684 0 -1.1696300443 -0.9397752125 0.2522714309 0 -1.9533550163 -1.480842257 0.1239502465 0 -0.1433407459 -1.3797988534 1.7014277262 0 1.8242478366 -1.6096592179 -0.5995291746 0 2.1503270488 -1.091693785 1.5110538714 0 1.0652060022 0.719450758 -2.5200947735 0 1.1743559351 -0.2217631172 -2.2718187919 0 2.0544921559 1.6475265029 -0.0384827202 0 1.1752768937 1.6786182861 0.3707207438 0 0.1440157356 0.8998779715 -2.2744121295 0 1.8507578369 1.4448988062 -0.9751631656 0 1.1270024536 -1.8043553988 -1.260792141 0 0.3025098998 -1.5645704946 -0.7993560445 0 0.5037933152 -1.788682576 2.3160036274 0 0.5340197798 -2.7089994165 2.0376430873 0 2.8137480939 -0.9115525199 0.8224611442 0 2.6801771117 0.0319588504 0.5883597282 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.549,.4794,.1222;-.6232,1.2433,.8732;-2.8605,.6752,.5871;-1.4764,.8924,-1.2424;-1.1696,-.9398,.2523;-1.9534,-1.4808,.124;-.1433,-1.3798,1.7014;1.8242,-1.6097,-.5995;2.1503,-1.0917,1.5111;1.0652,.7195,-2.5201;1.1744,-.2218,-2.2718;2.0545,1.6475,-.0385;1.1753,1.6786,.3707;.144,.8999,-2.2744;1.8508,1.4449,-.9752;1.127,-1.8044,-1.2608;.3025,-1.5646,-.7994;.5038,-1.7887,2.316;.534,-2.709,2.0376;2.8137,-.9116,.8225;2.6802,.032,.5884; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF5 gas 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 667.3563029038 21 21 21 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) -0.0220492770 0.000000 1.415827 0.000000 1.405125 2.325906 0.000000 1.427543 2.307948 2.304299 0.000000 1.474778 2.334483 2.362032 2.384322 0.000000 2.001529 3.122731 2.384514 2.779680 0.960960 0.000000 2.815422 2.792279 3.584337 3.950446 1.829466 2.403081 0.000000 4.032872 4.037095 5.345582 4.191425 3.183962 3.848415 3.036222 0.000000 4.252350 3.681235 5.392921 4.967029 3.553833 4.349218 2.319517 2.197539 0.000000 3.724710 3.826143 5.006757 2.849978 3.928554 4.576459 4.867102 3.112791 4.550592 0.000000 3.693198 3.907496 5.025718 3.054141 3.518642 4.136129 4.343277 2.268296 4.002427 0.979509 0.000000 3.791514 2.857377 5.049116 3.806173 4.144108 5.086837 4.125828 3.313162 3.148583 2.828146 3.042478 0.000000 2.986909 1.917426 4.164237 3.201835 3.516903 4.453249 3.586565 3.489315 3.150510 3.047775 3.254914 0.970275 0.000000 2.964265 3.257886 4.155206 1.921194 3.390298 3.977302 4.592037 3.453432 4.724552 0.970312 1.523052 3.034515 2.943920 0.000000 3.700651 3.094752 5.022824 3.383313 4.039308 4.923341 4.372583 3.077682 3.564452 1.878877 2.217340 0.979763 1.523910 2.213157 0.000000 3.780127 4.111581 5.046075 3.748428 2.882947 3.392753 3.250964 0.980473 3.039442 2.821216 1.878567 3.777534 3.846462 3.050667 3.341116 0.000000 2.907800 3.396809 4.116224 3.065554 1.914023 2.438941 2.546928 1.535464 2.996003 2.959628 2.175177 3.737103 3.556554 2.876529 3.388936 0.974786 0.000000 3.764455 3.541849 4.514199 4.875611 2.789262 3.307180 0.981668 3.205617 1.960819 5.476656 4.894181 4.444750 4.032021 5.331952 4.806469 3.630717 3.129889 0.000000 4.263099 4.279682 5.007930 5.269777 3.036467 3.370107 1.529259 3.134951 2.346364 5.727949 5.016756 5.059788 4.737196 5.636481 5.297704 3.471266 3.067878 0.961967 0.000000 4.632376 4.056913 5.896597 5.091505 4.024079 4.851524 3.120290 1.867758 0.973005 4.109775 3.569031 2.804742 3.098006 4.472066 3.116355 2.825270 3.059909 2.887199 3.147164 0.000000 4.278273 3.529981 5.577854 4.622697 3.984751 4.896311 3.347273 2.199683 1.547482 3.569771 3.242298 1.842409 2.241334 3.921844 2.264716 3.033771 3.182446 3.322068 3.770844 0.981253 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.7191,.121,.0928;1.0536,.1366,1.3424;3.026,.6236,.21;1.783,-1.2279,-.3702;.9369,.9506,-.8424;1.5272,1.2895,-1.5208;-.1856,2.1859,-.0934;-2.1141,.0974,-1.16;-2.2905,1.4592,.5558;-.6858,-2.6224,-.6581;-1.0698,-1.9153,-1.2167;-1.3779,-1.3081,1.7486;-.5321,-.8362,1.8066;.2455,-2.3588,-.59;-1.2352,-1.9171,.9944;-1.4999,-.2043,-1.8621;-.6452,.1835,-1.5987;-.9296,2.7959,.1016;-1.2277,3.0788,-.7681;-2.8655,.6818,.4471;-2.4576,-.0106,1.0101; 0.9510341 0.7014534 0.5639482 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= 489 RedAO= T EigKep= 5.31D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 543 543 543 543 543 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.059247311985 -783.095939201647 -0.036691889662 -783.096164848073 -0.000225646427 -783.096507017426 -0.000342169353 -783.096532802203 -0.000025784777 -783.096533907586 -0.000001105382 -783.096534049331 -0.000000141745 -783.096534067117 -0.000000017786 -783.096534067181 -0.000000000064 -783.096534067295 -0.000000000113 -783.096534067 10 7.805504605028e+02 -3.207583772559e+03 9.766025243620e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1238.700S Wed Jun 28 09:07:03 2023 -24.50658 -24.50282 -24.49998 -19.01187 -18.99968 -18.98396 -18.98373 -18.98297 -18.98180 -6.71084 -1.05599 -1.01550 -1.01111 -0.90192 -0.88367 -0.88111 -0.86981 -0.86940 -0.85713 -0.43939 -0.42013 -0.39890 -0.39273 -0.39127 -0.38950 -0.38011 -0.35962 -0.35657 -0.31366 -0.28919 -0.28207 -0.27965 -0.27277 -0.26687 -0.26538 -0.25787 -0.25035 -0.24223 -0.22965 -0.22394 -0.20714 -0.19500 -0.18813 -0.18288 -0.17969 -0.17340 0.09840 0.13258 0.13939 0.14627 0.17241 0.19485 0.20764 0.21513 0.22215 0.23701 0.25081 0.25393 0.25972 0.26163 0.26991 0.27786 0.28278 0.30076 0.30286 0.31084 0.31779 0.32294 0.33511 0.33674 0.34586 0.35304 0.35506 0.36024 0.37051 0.37131 0.37804 0.38297 0.38917 0.39175 0.39452 0.40122 0.40715 0.41232 0.41955 0.42521 0.43300 0.45129 0.46240 0.47644 0.48250 0.49920 0.51774 0.52196 0.53692 0.55663 0.56323 0.56848 0.57331 0.58196 0.59902 0.60918 0.61978 0.62876 0.63437 0.64905 0.65447 0.66645 0.68109 0.68732 0.70013 0.70424 0.70464 0.71955 0.73118 0.73837 0.75876 0.76984 0.77346 0.78139 0.79117 0.80373 0.81469 0.82755 0.83759 0.86531 0.87002 0.87539 0.88921 0.89482 0.92144 0.92559 0.95907 0.97016 0.98536 1.00782 1.02202 1.03340 1.04647 1.05339 1.05926 1.06421 1.08174 1.09674 1.10263 1.11029 1.11924 1.12386 1.13964 1.14416 1.14950 1.15079 1.16049 1.16665 1.17385 1.18492 1.19979 1.21055 1.21610 1.23155 1.23849 1.24818 1.25671 1.26607 1.27831 1.28141 1.29690 1.30490 1.31483 1.32195 1.32933 1.34641 1.35271 1.37713 1.39107 1.39830 1.41011 1.42735 1.43472 1.43646 1.45357 1.46151 1.47030 1.47688 1.48454 1.49631 1.50094 1.50392 1.52433 1.52677 1.54122 1.54915 1.57088 1.57761 1.58936 1.60009 1.61424 1.61814 1.63714 1.64190 1.65661 1.67398 1.69012 1.70398 1.71607 1.75449 1.76353 1.77094 1.78264 1.80869 1.82214 1.84137 1.85612 1.86866 1.87519 1.90999 1.92757 1.93059 1.95672 2.01707 2.07264 2.08691 2.11066 2.12505 2.14908 2.16966 2.17854 2.18955 2.21316 2.25948 2.28245 2.31135 2.32276 2.34008 2.36556 2.38644 2.39310 2.40902 2.45075 2.51131 2.63373 2.65088 2.72227 2.78722 2.80610 2.83424 2.83896 2.85847 2.87929 2.89265 2.90558 2.92222 2.98998 2.99491 3.01397 3.03222 3.08027 3.09604 3.19851 3.26550 3.27500 3.28578 3.29439 3.32872 3.35845 3.38218 3.39689 3.41992 3.44630 3.46713 3.47198 3.47904 3.48283 3.49860 3.55251 3.55759 3.57853 3.58344 3.60105 3.60683 3.62586 3.63051 3.66165 3.68232 3.69064 3.69604 3.72046 3.74685 3.75762 3.89560 3.94762 4.02582 4.02793 4.05336 4.06651 4.12525 4.15858 4.20734 4.23931 4.24921 4.27059 4.29227 4.30127 4.32884 4.35221 4.35429 4.36028 4.37856 4.44554 4.45760 4.47323 4.50568 4.53210 4.75690 4.77005 4.79437 4.80002 4.81286 4.83299 4.84938 4.85088 4.85713 4.87736 4.88291 4.88468 4.89715 4.90613 4.94577 4.96551 4.98441 5.01867 5.02211 5.03129 5.05432 5.06464 5.08208 5.10415 5.11834 5.14698 5.14907 5.15322 5.16204 5.16717 5.19126 5.22388 5.27722 5.28913 5.30860 5.31761 5.33035 5.33962 5.34540 5.36409 5.37645 5.38871 5.41015 5.41466 5.42912 5.44392 5.45971 5.46384 5.48348 5.49232 5.50351 5.52240 5.53211 5.54058 5.56075 5.58470 5.59854 5.59986 5.64027 5.67118 5.71997 5.72786 5.73715 5.74181 5.75435 5.76061 5.77497 5.81059 5.81948 5.82812 5.85217 5.89599 5.91760 5.93976 5.95108 5.96511 5.99319 6.02340 6.07147 6.21178 6.54835 6.58241 6.62921 6.64248 6.67730 6.70760 6.78804 6.79272 6.79475 6.79734 6.80893 6.85168 6.86033 6.89002 6.92598 6.99851 7.01597 7.04719 7.07393 7.09872 7.10362 7.13050 7.14174 7.14347 7.15542 7.20037 7.21277 7.21975 7.23316 7.25121 7.26819 7.28477 7.36617 7.48764 7.50027 7.52760 7.55713 7.56942 7.79674 8.16639 8.19320 14.47305 14.48924 14.50374 14.50703 14.50819 14.51718 14.51822 14.52604 14.53270 14.54489 14.55367 14.57057 14.58678 14.58997 14.59582 14.61017 14.66049 14.68596 14.77229 14.79814 14.81747 14.82801 14.83689 14.84710 15.11646 15.20234 15.21473 15.22377 15.23183 15.23373 16.10930 19.47925 19.48336 19.50175 19.50621 19.50905 19.53349 19.54458 19.54952 19.57786 19.59691 19.65270 19.70875 19.71827 19.76644 19.77846 50.14494 50.16339 50.17557 50.18659 50.19794 50.29094 67.12245 67.20070 67.21365 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 B F F F O H H H H O H O H H H O H O H O H 1.315051 -0.482658 -0.560739 -0.506265 -0.937575 0.244557 0.434898 0.370431 0.328734 -0.663843 0.340079 -0.672986 0.301736 0.302004 0.343065 -0.757840 0.388607 -0.648540 0.207100 -0.730206 0.384391 -1.00000 1.1446 2.6142 -2.2817 3.6538 -92.8135 -78.3216 -72.6098 -1.8574 -1.9142 -6.7974 -11.5652 2.9267 8.6385 -1.8574 -1.9142 -6.7974 14.1196 22.0145 1.3511 12.7196 -5.5542 -12.6069 25.1633 16.3001 -12.9137 -2.2185 -1482.4017 -1023.4126 -511.6488 13.4458 13.8280 -38.6133 -74.0877 -17.4111 6.4029 -352.0259 -299.6113 -226.2924 -15.7680 17.9758 -13.9054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-164 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF5 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0965341 RMSD=3.597e-09 Dipole=-0.8251497,-1.1374823,0.3028485 Quadrupole=-6.8383571,7.9710566,-1.1326995,5.4651473,1.9372105,-0.1351147 PG=C01 [X(B1F3H11O6)] 0 -1.5490178031 0.4794193983 0.1221930084 0 -0.6232085554 1.2432785967 0.8731681698 0 -2.8604630003 0.6752035411 0.5871200733 0 -1.4764268475 0.8924068457 -1.2423769684 0 -1.1696300443 -0.9397752125 0.2522714309 0 -1.9533550163 -1.480842257 0.1239502465 0 -0.1433407459 -1.3797988534 1.7014277262 0 1.8242478366 -1.6096592179 -0.5995291746 0 2.1503270488 -1.091693785 1.5110538714 0 1.0652060022 0.719450758 -2.5200947735 0 1.1743559351 -0.2217631172 -2.2718187919 0 2.0544921559 1.6475265029 -0.0384827202 0 1.1752768937 1.6786182861 0.3707207438 0 0.1440157356 0.8998779715 -2.2744121295 0 1.8507578369 1.4448988062 -0.9751631656 0 1.1270024536 -1.8043553988 -1.260792141 0 0.3025098998 -1.5645704946 -0.7993560445 0 0.5037933152 -1.788682576 2.3160036274 0 0.5340197798 -2.7089994165 2.0376430873 0 2.8137480939 -0.9115525199 0.8224611442 0 2.6801771117 0.0319588504 0.5883597282