Gaussian 16 GINC-CIBELES25 LAMSABHI Optimization acidity/ CONF32 gas EM64L-G16RevC.01 31-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5881,-1.1977,.307;.7091,-1.1128,.9096;-.5811,-2.3209,-.5444;-1.5325,-1.4084,1.3222;-.9075,.0141,-.4102;-.1236,.445,-.8068;1.1074,.5131,2.1075;2.4667,-1.1974,-1.8027;-2.0137,1.468,2.3853;.7037,3.1209,.5037;.9096,2.5602,1.2825;1.1562,1.4434,-1.5993;1.121,2.1311,-.8965;-.2608,3.1022,.4698;1.9163,.8521,-1.4172;2.8986,-.6291,-1.1315;2.4777,-.9008,-.3096;.9994,1.3386,2.5928;.0894,1.2716,2.941;-1.7334,.9462,3.1571;-1.7419,.0444,2.8157;-2.1288,2.0829,.6214;-2.9724,2.181,.1788;-1.7129,1.2656,.2296;-.3668,.1098,-3.5504;-1.0185,-.1295,-2.8835;.188,.7526,-3.0762;1.274,-2.1147,-2.8316;.7601,-1.3972,-3.2443;.6935,-2.4264,-2.1269; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228404/Gau-27728.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228404/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF32 gas 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 6 7 8 8 9 9 10 10 10 11 12 12 12 15 16 18 19 20 22 22 25 25 25 28 28 2 3 4 5 6 24 12 18 16 28 20 22 11 13 14 18 13 15 27 16 17 19 20 21 23 24 26 27 29 29 30 1.4329 1.4094 1.4025 1.4438 0.9785 1.62 1.8063 0.9636 0.9798 1.8228 0.9728 1.8715 0.9815 1.7648 0.9653 1.7937 0.9839 0.9801 1.8963 1.8001 0.9626 0.9767 1.8642 0.9643 0.9577 0.9972 0.9627 0.9726 1.9064 0.9743 0.9648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 20 11 11 13 6 6 6 13 13 15 12 8 8 15 7 7 11 18 9 9 19 9 9 23 26 26 27 12 8 8 29 25 1 1 1 1 1 1 5 5 5 9 10 10 10 12 12 12 12 12 12 15 16 16 16 18 18 18 19 20 20 20 22 22 22 25 25 25 27 28 28 28 29 3 4 5 4 5 5 6 24 24 22 13 14 14 13 15 27 15 27 27 16 15 17 17 11 19 19 20 19 21 21 23 24 24 27 29 29 25 29 30 30 28 107.2636 108.3022 111.0655 108.7191 111.709 109.675 113.1885 124.2084 102.5997 160.3264 105.0447 103.0856 101.3889 92.7288 97.7269 77.2084 108.473 142.4344 108.7105 161.6526 97.3521 103.2012 97.4202 102.7718 103.0167 105.0937 164.6626 95.5172 102.6002 97.5187 121.5627 94.3204 105.6555 102.2816 95.3075 96.1425 155.7505 102.3372 98.2855 103.2948 164.1348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 16 10 10 5 5 16 10 10 5 6 8 11 13 24 6 8 11 13 24 12 28 18 12 22 12 28 18 12 22 7 1 3 1 7 7 1 3 1 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.6975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.909 170.2243 166.468 176.7374 187.7535 175.568 186.6788 174.0208 175.5442 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 2 3 3 4 4 1 1 1 24 24 24 1 1 6 6 11 11 11 14 14 14 13 13 14 14 15 15 17 17 22 22 20 20 6 13 27 6 13 15 12 12 7 11 18 18 26 29 26 27 8 30 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 16 16 16 16 9 9 9 9 12 12 12 12 12 12 15 15 18 18 19 19 25 25 25 25 28 28 5 5 5 5 5 5 12 12 12 12 12 12 22 22 22 22 12 12 12 12 12 12 18 18 18 18 28 28 28 28 20 20 22 22 15 15 15 27 27 27 16 16 19 19 20 20 27 27 29 29 29 29 6 24 6 24 6 24 13 15 27 13 15 27 9 23 9 23 6 15 27 6 15 27 7 19 7 19 29 30 29 30 19 21 23 24 16 16 16 25 25 25 8 17 20 20 9 21 12 12 28 28 25 25 32.6357 -92.6853 -87.0768 147.6021 152.3125 26.9915 -104.9824 4.1521 111.0279 31.5097 140.6441 -112.4801 10.1567 -115.2753 -118.153 116.415 59.6371 -36.1237 122.2809 -45.6626 -141.4234 16.9812 -10.0553 -116.0504 93.2519 -12.7432 11.3906 -92.9661 109.0229 4.6662 54.0021 -44.9898 129.5085 18.1614 31.6938 127.2017 -47.3565 -27.9616 -105.5398 65.9761 39.6 -64.8191 -39.5151 67.7837 -56.8892 46.6324 42.1939 -54.6199 -40.0425 62.9524 -61.8698 39.8577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1082.5574325786 30 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= 388 RedAO= T EigKep= 1.51D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 28 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00326 0.00415 0.00572 0.00600 0.00681 0.00776 0.00929 0.01079 0.01185 0.01323 0.01424 0.01612 0.02074 0.02264 0.02365 0.02813 0.03118 0.03408 0.03671 0.03964 0.04350 0.04737 0.05285 0.05442 0.05512 0.05645 0.05979 0.06215 0.06337 0.06590 0.06681 0.06890 0.07325 0.07439 0.08018 0.08135 0.08509 0.09275 0.09381 0.09504 0.09803 0.10111 0.10563 0.10654 0.11145 0.11597 0.12302 0.12405 0.12613 0.13933 0.14730 0.15198 0.16753 0.17186 0.20633 0.21965 0.22897 0.25840 0.27465 0.32557 0.35537 0.41504 0.42489 0.44625 0.46630 0.49250 0.49850 0.50117 0.50810 0.50956 0.51760 0.52407 0.52702 0.53696 0.54451 0.54517 0.54716 0.55124 0.55456 0.55811 0.57734 0.76753 1.16426 -1.96183005e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.74137 2.68394 2.67220 2.72925 1.85326 3.12346 3.41115 1.83259 1.85374 3.51264 1.83943 3.63063 1.85672 3.42751 1.83513 3.46047 1.85806 1.85480 3.65904 3.45919 1.83063 1.84919 3.56162 1.83450 1.81575 1.88765 1.83203 1.84146 3.64977 1.84527 1.83465 1.86691 1.89205 1.92324 1.90101 1.95839 1.92038 1.95675 2.14165 1.76794 2.73574 1.82352 1.79682 1.79496 1.64318 1.69941 1.28420 1.89376 2.43417 1.94224 2.74688 1.73124 1.79998 1.70386 1.81433 1.79475 1.82094 2.81443 1.71036 1.79210 1.71047 2.18866 1.64809 1.85360 1.77540 1.64366 1.70716 2.65311 1.82287 1.70030 1.79838 2.79819 3.25669 2.85182 2.93106 2.84753 3.02342 3.26738 3.05700 3.26307 3.00401 3.03358 0.48598 -1.62256 -1.59229 2.58235 2.57138 0.46283 -1.76963 0.14394 2.04741 0.56168 2.47525 -1.90447 0.10440 -2.17185 -2.04773 1.95921 1.07972 -0.57626 2.11303 -0.75464 -2.41062 0.27868 -0.25411 -2.09895 1.56715 -0.27769 0.13927 -1.67544 1.84795 0.03324 0.96255 -0.78486 2.35413 0.37355 0.47960 2.17087 -0.83280 -0.42268 -1.76279 1.17682 0.77302 -1.05445 -0.74666 1.14297 -0.98238 0.83447 0.64036 -1.03414 -0.63038 1.15777 -1.03785 0.73077 -0.00008 0.00001 0.00002 -0.00004 -0.00004 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00000 0.00001 -0.00006 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00000 0.00004 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00023 0.00002 0.00011 0.00004 0.00016 0.00045 -0.00045 -0.00002 -0.00001 0.00031 0.00002 -0.00049 -0.00005 0.00089 -0.00000 0.00048 -0.00007 -0.00000 0.00062 -0.00013 -0.00002 0.00001 -0.00028 -0.00001 -0.00003 -0.00006 0.00006 -0.00002 -0.00018 0.00003 -0.00001 0.00009 0.00003 0.00008 -0.00019 -0.00002 0.00001 -0.00009 -0.00011 -0.00026 -0.00016 -0.00044 -0.00005 -0.00002 -0.00008 0.00025 -0.00011 -0.00002 0.00029 -0.00028 0.00026 -0.00009 -0.00002 -0.00011 -0.00035 -0.00007 -0.00019 0.00066 0.00005 0.00011 -0.00001 0.00035 -0.00012 0.00011 -0.00014 -0.00001 0.00017 -0.00032 -0.00012 0.00004 -0.00018 0.00018 0.00013 -0.00014 0.00018 0.00011 0.00022 -0.00059 0.00022 0.00010 -0.00054 -0.00007 -0.00043 0.00013 -0.00059 -0.00003 -0.00034 0.00022 0.00029 0.00032 -0.00003 0.00004 0.00006 -0.00028 -0.00042 -0.00081 -0.00005 -0.00044 0.00011 -0.00008 -0.00015 0.00025 0.00006 -0.00001 0.00028 0.00048 0.00019 0.00039 -0.00032 -0.00013 -0.00044 -0.00025 -0.00037 -0.00038 0.00047 0.00029 -0.00046 -0.00046 -0.00043 -0.00039 0.00005 -0.00007 0.00070 0.00075 0.00039 -0.00007 -0.00027 -0.00016 -0.00013 -0.00014 0.00023 0.00010 0.00029 0.00025 -0.00010 0.00002 0.00001 -0.00007 -0.00008 -0.00026 0.00017 -0.00002 -0.00001 -0.00009 -0.00002 -0.00002 0.00002 0.00015 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0.00005 0.00002 -0.00034 0.00004 0.00012 -0.00003 0.00007 0.00019 -0.00028 -0.00004 -0.00002 0.00022 -0.00000 -0.00051 -0.00003 0.00104 -0.00002 0.00020 -0.00008 -0.00001 0.00078 -0.00004 -0.00003 0.00001 -0.00039 -0.00003 -0.00003 -0.00006 0.00004 -0.00002 -0.00017 0.00002 -0.00002 0.00008 0.00003 0.00010 -0.00014 -0.00005 -0.00002 0.00002 -0.00003 -0.00031 -0.00018 -0.00043 -0.00002 -0.00015 -0.00001 0.00014 0.00003 -0.00003 0.00041 -0.00037 0.00021 -0.00007 -0.00001 -0.00012 -0.00042 -0.00002 -0.00028 0.00074 0.00009 0.00003 -0.00014 0.00039 -0.00002 0.00009 0.00002 -0.00009 0.00029 -0.00043 -0.00022 0.00003 -0.00013 0.00023 -0.00014 -0.00010 0.00024 0.00010 0.00025 -0.00052 0.00029 0.00007 -0.00049 0.00004 -0.00021 0.00025 -0.00035 0.00011 -0.00012 0.00034 0.00030 0.00028 -0.00009 0.00007 0.00005 -0.00032 -0.00047 -0.00092 -0.00027 -0.00073 0.00009 -0.00001 -0.00003 0.00023 0.00013 0.00011 0.00027 0.00047 0.00007 0.00026 -0.00023 -0.00007 -0.00035 -0.00019 -0.00074 -0.00061 0.00080 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0.27879 -0.25384 -2.09849 1.56722 -0.27743 0.13905 -1.67551 1.84760 0.03305 0.96182 -0.78548 2.35493 0.37410 0.47904 2.17034 -0.83343 -0.42290 -1.76278 1.17687 0.77376 -1.05366 -0.74613 1.14293 -0.98252 0.83435 0.64026 -1.03422 -0.63042 1.15777 -1.03751 0.73104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.000819 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.525620e-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 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 6 7 8 8 9 9 10 10 10 11 12 12 12 15 16 18 19 20 22 22 25 25 25 28 28 2 3 4 5 6 24 12 18 16 28 20 22 11 13 14 18 13 15 27 16 17 19 20 21 23 24 26 27 29 29 30 1.4507 1.4203 1.4141 1.4443 0.9807 1.6529 1.8051 0.9698 0.981 1.8588 0.9734 1.9212 0.9825 1.8138 0.9711 1.8312 0.9832 0.9815 1.9363 1.8305 0.9687 0.9786 1.8847 0.9708 0.9609 0.9989 0.9695 0.9745 1.9314 0.9765 0.9709 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 20 11 11 13 6 6 6 13 13 15 12 8 8 15 7 7 11 18 9 9 19 9 9 23 26 26 27 12 8 8 29 25 1 1 1 1 1 1 5 5 5 9 10 10 10 12 12 12 12 12 12 15 16 16 16 18 18 18 19 20 20 20 22 22 22 25 25 25 27 28 28 28 29 3 4 5 4 5 5 6 24 24 22 13 14 14 13 15 27 15 27 27 16 15 17 17 11 19 19 20 19 21 21 23 24 24 27 29 29 25 29 30 30 28 106.9661 108.4067 110.1935 108.9196 112.2072 110.0298 112.1138 122.7077 101.2955 156.7461 104.4801 102.9502 102.8436 94.1474 97.3691 73.5792 108.5047 139.4676 111.2822 157.3843 99.1927 103.1314 97.6242 103.9536 102.8315 104.3322 161.255 97.9966 102.6797 98.0024 125.4009 94.4288 106.2034 101.7232 94.1746 97.8129 152.012 104.4429 97.4202 103.0396 160.3243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 16 10 10 5 5 16 10 10 6 8 11 13 24 6 8 11 13 12 28 18 12 22 12 28 18 12 7 1 3 1 7 7 1 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 186.5947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.3973 167.9375 163.1513 173.2293 187.207 175.1532 186.9603 172.1173 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 2 2 3 3 4 4 1 1 1 24 24 24 1 1 6 6 11 11 11 14 14 14 13 13 14 14 15 15 17 17 22 22 20 20 6 13 27 6 13 15 12 12 7 11 18 18 26 29 26 27 8 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 16 16 16 16 9 9 9 9 12 12 12 12 12 12 15 15 18 18 19 19 25 25 25 25 28 5 5 5 5 5 5 12 12 12 12 12 12 22 22 22 22 12 12 12 12 12 12 18 18 18 18 28 28 28 28 20 20 22 22 15 15 15 27 27 27 16 16 19 19 20 20 27 27 29 29 29 6 24 6 24 6 24 13 15 27 13 15 27 9 23 9 23 6 15 27 6 15 27 7 19 7 19 29 30 29 30 19 21 23 24 16 16 16 25 25 25 8 17 20 20 9 21 12 12 28 28 25 27.8449 -92.9658 -91.2317 147.9576 147.3291 26.5184 -101.3924 8.2473 117.308 32.1818 141.8215 -109.1178 5.9816 -124.4378 -117.3261 112.2545 61.8632 -33.0175 121.0678 -43.2375 -138.1182 15.9671 -14.5594 -120.2611 89.7912 -15.9105 7.9797 -95.9958 105.88 1.9044 55.1503 -44.9693 134.8818 21.4029 27.4791 124.3819 -47.7159 -24.218 -101.0004 67.4268 44.2906 -60.4153 -42.7802 65.4871 -56.2865 47.8117 36.6898 -59.2519 -36.1182 66.3354 -59.4646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0347753643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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1.524419 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1247,-1.4188,.0681;-.0168,-1.0061,-1.3184;-1.3455,-2.1337,.1939;.9495,-2.2911,.3593;-.0752,-.266,.9367;-.4111,.5431,.4958;1.5352,-.0211,-1.9016;-2.8512,.3506,-1.5123;3.299,-.4551,.8576;1.7248,2.6424,-.2707;1.9989,1.9851,-.9476;-.9882,2.1665,-.0428;-.0833,2.5099,-.2158;1.9973,2.2238,.5621;-1.3824,1.8833,-.8959;-2.1762,.7544,-2.0985;-1.4781,.0833,-2.125;2.3704,.4716,-1.909;2.9406,-.0583,-1.3159;3.5186,-1.089,.1523;2.7727,-1.7095,.1838;2.185,.7234,1.8877;2.1584,.767,2.8472;1.331,.2893,1.6046;-2.5154,.9884,2.0335;-1.8103,.3261,2.0979;-2.1076,1.6559,1.4524;-3.6749,-.5376,-.1024;-3.493,.0216,.6772;-3.0285,-1.2562,-.0122; 0.6022114 0.3901564 0.3459998 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.39D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 4.91409491e-01 -1.15140954e-01 1.16190387e+00 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002193255 0.002154014 -0.001821837 0.009002167 0.003640874 0.002258780 0.002325155 -0.006762430 -0.007401820 -0.006036134 0.001462096 0.007396418 -0.000109156 0.003146603 -0.002131700 0.000137790 -0.001002397 -0.000357105 0.000556941 -0.005619305 -0.002561235 0.000051270 -0.002056642 -0.001633999 -0.001733365 0.001864113 -0.002065389 0.001961004 0.001426835 -0.001926557 0.000487020 -0.000410685 0.002228401 -0.002003953 -0.000879833 -0.001958547 0.001349914 0.001131227 -0.000194423 -0.004705277 0.000226543 0.000493198 0.002461775 0.000460438 0.000292371 0.001891433 0.002526279 -0.001481460 -0.002471658 -0.001882841 0.004784739 0.001846673 0.003197264 0.000320338 -0.002222374 -0.000117514 0.002198377 0.002108241 0.001993148 0.002510489 -0.000662421 -0.005517773 -0.002015636 0.002325185 0.003714495 0.003198571 -0.002815394 0.000852422 -0.001380472 0.000831972 -0.003766387 -0.001940188 0.001422354 -0.001781720 -0.002707932 -0.003222050 -0.000718565 0.003158340 0.001536302 0.003216710 0.001954196 0.003767792 0.000127744 -0.001066863 -0.001884738 0.001283409 -0.002339850 -0.004003214 -0.001908120 0.004190795 0.009002167 0.002844694 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50397848417 -1012.50397956937 -0.000001085200 -1012.50397953095 0.000000038423 -1012.50397960703 -0.000000076076 -1012.50397960731 -0.000000000283 -1012.50397960741 -0.000000000104 -1012.50397961 6 1.009388780820e+03 -4.598963605367e+03 1.486194527058e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT21307.700S Mon Jul 31 22:55:56 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.111771 -0.521989 -0.437348 -0.464023 -1.022505 0.448029 0.273640 0.375009 0.359610 -0.668532 0.370973 -0.942672 0.454809 0.298615 0.434117 -0.657025 0.275539 -0.643788 0.354751 -0.643351 0.284938 -0.757336 0.271635 0.444361 -0.611598 0.279151 0.352894 -0.662099 0.357705 0.284716 -1.00000 -24.53287 -24.52697 -24.52381 -19.03573 -19.01505 -19.01068 -19.01039 -19.00638 -19.00623 -19.00461 -19.00413 -19.00232 -6.74041 -1.08096 -1.04006 -1.03601 -0.92696 -0.91356 -0.90477 -0.90211 -0.89992 -0.89455 -0.88692 -0.88667 -0.88057 -0.46354 -0.45062 -0.42933 -0.42402 -0.41917 -0.41687 -0.41567 -0.41303 -0.41038 -0.40181 -0.38339 -0.38228 -0.33170 -0.31692 -0.31489 -0.31066 -0.30193 -0.29926 -0.29222 -0.28855 -0.28209 -0.27915 -0.26899 -0.26509 -0.25938 -0.25315 -0.24403 -0.23119 -0.21810 -0.21347 -0.20927 -0.20575 -0.20479 -0.20180 -0.19695 -0.19615 0.09200 0.11911 0.12907 0.13327 0.15995 0.17717 0.18255 0.18648 0.18949 0.21411 0.22149 0.22714 0.23059 0.23833 0.24373 0.24626 0.24967 0.26286 0.26391 0.27407 0.27759 0.27999 0.28346 0.29190 0.29574 0.30532 0.30719 0.31059 0.31690 0.31875 0.32489 0.33346 0.33681 0.34264 0.34310 0.34849 0.35236 0.35720 0.35977 0.36263 0.36694 0.36923 0.37278 0.37633 0.38534 0.38931 0.39487 0.39809 0.40614 0.40789 0.41330 0.42725 0.42833 0.43768 0.44309 0.46593 0.47453 0.49161 0.50520 0.51455 0.52781 0.53604 0.54475 0.55973 0.57266 0.58839 0.59213 0.60798 0.61483 0.62209 0.62984 0.63271 0.63965 0.64791 0.65348 0.65526 0.66498 0.67441 0.68759 0.68855 0.69716 0.70279 0.71142 0.71553 0.72222 0.73748 0.74389 0.75291 0.75865 0.77612 0.79781 0.82192 0.84068 0.92127 1.04516 1.05344 1.05787 1.06398 1.08914 1.09657 1.09866 1.11056 1.11214 1.12146 1.12910 1.13275 1.13487 1.14038 1.14440 1.15525 1.16254 1.17631 1.17787 1.18439 1.18923 1.19988 1.21282 1.23277 1.24489 1.25775 1.26707 1.29827 1.31848 1.35694 1.38614 1.38974 1.39903 1.40546 1.41045 1.42214 1.43879 1.44478 1.44909 1.46241 1.46500 1.47136 1.48583 1.49410 1.50628 1.51151 1.51542 1.52283 1.52794 1.53416 1.54033 1.54358 1.54971 1.56083 1.56401 1.58330 1.59691 1.60765 1.61106 1.61600 1.61759 1.64337 1.65426 1.67659 1.68075 1.69491 1.70842 1.72695 1.73313 1.75233 1.77906 1.78285 1.80478 1.81702 1.83115 1.85020 1.87069 1.88844 1.90464 1.91498 1.91961 1.92843 1.95136 1.96923 2.09876 2.13235 2.19718 2.22442 2.25900 2.27370 2.28234 2.30688 2.30806 2.32318 2.34419 2.34718 2.37693 2.38709 2.40433 2.41514 2.44368 2.45248 2.46704 2.48057 2.50427 2.55519 2.58739 2.62458 2.70463 2.71996 2.73957 2.75715 2.77674 2.79403 2.80394 2.82321 2.85083 2.86011 2.87306 2.88262 2.90461 2.94221 2.94970 3.01459 3.16989 3.20807 3.21522 3.22034 3.22402 3.23018 3.23681 3.24719 3.25097 3.25221 3.25638 3.26763 3.27972 3.28105 3.29192 3.29997 3.31369 3.32099 3.34904 3.41066 3.42315 3.45956 3.46790 3.47204 3.47478 3.48324 3.48848 3.66171 3.78853 3.79585 3.82751 3.83006 3.83576 3.85857 3.86425 3.89532 3.90704 3.92940 3.93790 3.95100 3.96777 3.97880 3.99465 4.01012 4.01646 4.02297 4.02838 4.03612 4.04046 4.04267 4.04819 4.05899 4.07845 4.08320 4.20740 4.33588 4.34830 4.47651 4.76937 4.78376 5.12176 5.13161 5.14194 5.14333 5.15489 5.16061 5.17769 5.21132 5.31879 5.43567 5.47247 5.48808 5.51955 5.52774 5.54460 5.55949 5.58251 5.61303 5.72753 5.76120 5.76669 5.76988 5.78569 5.79252 5.80021 5.80961 5.83133 6.45418 6.45828 6.52707 6.54278 6.58013 6.58467 6.66055 6.74090 6.80611 14.68677 49.99631 50.01779 50.02651 50.02861 50.03607 50.04199 50.05369 50.05929 50.10343 66.95824 66.97317 66.98314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.137981 -0.532655 -0.428619 -0.464109 -1.035653 0.448891 0.279099 0.366788 0.340279 -0.670046 0.362478 -0.892939 0.435263 0.312764 0.414529 -0.655226 0.278385 -0.645501 0.343750 -0.636530 0.288424 -0.743842 0.274448 0.427265 -0.604941 0.294652 0.335294 -0.647330 0.340465 0.276634 -1.00000 5.42368094e-01 -5.98040373e-02 1.23624103e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3786 -0.1520 3.1422 3.4347 -129.4652 -108.6147 -93.6424 1.0583 7.9841 3.7185 -18.8911 1.9594 16.9317 1.0583 7.9841 3.7185 16.6493 -29.4798 37.9317 -13.4235 2.9867 17.2765 29.7060 -16.0539 0.2243 11.9763 -2976.6899 -1328.0765 -881.5210 41.5955 51.1715 -48.2526 23.8906 94.9107 23.8033 -657.9783 -625.9115 -341.6734 14.6932 13.3725 44.8755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5039796 8.786E-9 2.157E-5 9.4242518,0.7962163,-10.2204681,-3.8975231,6.4617558,-8.277929 C01 [X(B1F3H17O9)] -1.2757449 0.4260805 -0.1302383 0.000097368 0.000053305 0.000004066 -0.000067659 -0.000007910 -0.000036533 0.000003334 -0.000005125 -0.000016698 -0.000017957 -0.000007206 0.000012350 0.000010246 -0.000040959 0.000028824 -0.000032224 0.000002163 0.000000794 -0.000003083 0.000025771 -0.000005910 0.000002173 0.000010528 0.000002353 -0.000018948 -0.000017772 0.000002741 -0.000017373 0.000033762 0.000033639 -0.000002041 -0.000019156 -0.000001752 -0.000000393 0.000033901 0.000023859 0.000015843 -0.000035854 -0.000031569 0.000009254 -0.000005118 -0.000009869 -0.000009519 -0.000000298 -0.000018455 -0.000017953 -0.000018484 0.000018097 0.000004627 0.000003913 -0.000008577 0.000016885 -0.000018402 0.000022245 -0.000009453 -0.000004348 -0.000033361 0.000006334 0.000021165 0.000002464 0.000008979 0.000016564 0.000004610 -0.000007883 -0.000015281 -0.000003467 0.000015631 0.000002200 0.000009416 0.000018957 0.000010241 -0.000003272 0.000016093 -0.000006935 0.000029277 -0.000003541 -0.000014804 -0.000007392 -0.000001407 0.000023553 -0.000034986 -0.000003738 -0.000022701 0.000002499 -0.000015254 0.000001583 0.000016182 0.000002699 0.000001704 -0.000001576 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5169,-1.1728,.2889;.7921,-1.0123,.8933;-.4641,-2.3469,-.5085;-1.4651,-1.3616,1.3208;-.8554,-.0017,-.4857;-.0592,.4573,-.828;1.1175,.4708,2.0821;2.4496,-1.2259,-1.7749;-2.034,1.4261,2.3428;.6329,3.1455,.5325;.8769,2.5893,1.3048;1.2066,1.4857,-1.6017;1.1671,2.1811,-.9078;-.3342,3.0624,.5013;1.9738,.9027,-1.4151;2.8683,-.6612,-1.0909;2.3994,-.912,-.2812;1.015,1.2912,2.589;.1094,1.2113,2.951;-1.7379,.859,3.0764;-1.7346,-.0247,2.6747;-2.0963,2.0946,.5426;-2.8971,2.29,.0488;-1.7154,1.2642,.1387;-.4846,.1133,-3.4148;-1.031,-.1105,-2.6459;.1206,.7791,-3.0406;1.1942,-2.1324,-2.8032;.6664,-1.4256,-3.2221;.625,-2.428,-2.0744; Gaussian 16 GINC-CIBELES25 LAMSABHI Optimization acidity/ CONF32 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5169,-1.1728,.2889;.7921,-1.0123,.8933;-.4641,-2.3469,-.5085;-1.4651,-1.3616,1.3208;-.8554,-.0017,-.4857;-.0592,.4573,-.828;1.1175,.4708,2.0821;2.4496,-1.226,-1.7749;-2.034,1.4261,2.3428;.6329,3.1455,.5325;.8769,2.5893,1.3048;1.2066,1.4857,-1.6017;1.1671,2.1811,-.9078;-.3342,3.0624,.5013;1.9738,.9027,-1.4151;2.8683,-.6612,-1.0909;2.3994,-.912,-.2812;1.015,1.2912,2.589;.1094,1.2113,2.951;-1.7379,.859,3.0764;-1.7346,-.0247,2.6747;-2.0963,2.0946,.5426;-2.8971,2.29,.0488;-1.7154,1.2642,.1387;-.4846,.1133,-3.4148;-1.031,-.1105,-2.6459;.1206,.7791,-3.0406;1.1942,-2.1324,-2.8032;.6664,-1.4256,-3.2221;.625,-2.428,-2.0744; Optimization acidity/ CONF32 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 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas/CONF32/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 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 6 7 8 8 9 9 10 10 10 11 12 12 12 15 16 18 19 20 22 22 25 25 25 28 28 2 3 4 5 6 24 12 18 16 28 20 22 11 13 14 18 13 15 27 16 17 19 20 21 23 24 26 27 29 29 30 1.4507 1.4203 1.4141 1.4443 0.9807 1.6529 1.8051 0.9698 0.981 1.8588 0.9734 1.9212 0.9825 1.8138 0.9711 1.8312 0.9832 0.9815 1.9363 1.8305 0.9687 0.9786 1.8847 0.9708 0.9609 0.9989 0.9695 0.9745 1.9314 0.9765 0.9709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 20 11 11 13 6 6 6 13 13 15 12 8 8 15 7 7 11 18 9 9 19 9 9 23 26 26 27 12 8 8 29 25 1 1 1 1 1 1 5 5 5 9 10 10 10 12 12 12 12 12 12 15 16 16 16 18 18 18 19 20 20 20 22 22 22 25 25 25 27 28 28 28 29 3 4 5 4 5 5 6 24 24 22 13 14 14 13 15 27 15 27 27 16 15 17 17 11 19 19 20 19 21 21 23 24 24 27 29 29 25 29 30 30 28 106.9661 108.4067 110.1935 108.9196 112.2072 110.0298 112.1138 122.7077 101.2955 156.7461 104.4801 102.9502 102.8436 94.1474 97.3691 73.5792 108.5047 139.4676 111.2822 157.3843 99.1927 103.1314 97.6242 103.9536 102.8315 104.3322 161.255 97.9966 102.6797 98.0024 125.4009 94.4288 106.2034 101.7232 94.1746 97.8129 152.012 104.4429 97.4202 103.0396 160.3243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 16 10 10 5 5 16 10 10 5 6 8 11 13 24 6 8 11 13 24 12 28 18 12 22 12 28 18 12 22 7 1 3 1 7 7 1 3 1 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 186.5947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.3973 167.9375 163.1513 173.2293 187.207 175.1532 186.9603 172.1173 173.8113 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 2 3 3 4 4 1 1 1 24 24 24 1 1 6 6 11 11 11 14 14 14 13 13 14 14 15 15 17 17 22 22 20 20 6 13 27 6 13 15 12 12 7 11 18 18 26 29 26 27 8 30 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 16 16 16 16 9 9 9 9 12 12 12 12 12 12 15 15 18 18 19 19 25 25 25 25 28 28 5 5 5 5 5 5 12 12 12 12 12 12 22 22 22 22 12 12 12 12 12 12 18 18 18 18 28 28 28 28 20 20 22 22 15 15 15 27 27 27 16 16 19 19 20 20 27 27 29 29 29 29 6 24 6 24 6 24 13 15 27 13 15 27 9 23 9 23 6 15 27 6 15 27 7 19 7 19 29 30 29 30 19 21 23 24 16 16 16 25 25 25 8 17 20 20 9 21 12 12 28 28 25 25 27.8449 -92.9658 -91.2317 147.9576 147.3291 26.5184 -101.3924 8.2473 117.308 32.1818 141.8215 -109.1178 5.9816 -124.4378 -117.3261 112.2545 61.8632 -33.0175 121.0678 -43.2375 -138.1182 15.9671 -14.5594 -120.2611 89.7912 -15.9105 7.9797 -95.9958 105.88 1.9044 55.1503 -44.9693 134.8818 21.4029 27.4791 124.3819 -47.7159 -24.218 -101.0004 67.4268 44.2906 -60.4153 -42.7802 65.4871 -56.2865 47.8117 36.6898 -59.2519 -36.1182 66.3354 -59.4646 41.87 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00072 0.00089 0.00102 0.00118 0.00267 0.00274 0.00382 0.00409 0.00460 0.00499 0.00590 0.00656 0.00681 0.00816 0.00839 0.00900 0.00940 0.01058 0.01213 0.01255 0.01372 0.01480 0.01568 0.01582 0.01783 0.01910 0.02033 0.02060 0.02148 0.02329 0.02363 0.02447 0.02527 0.02612 0.02720 0.02818 0.03012 0.03133 0.03293 0.03471 0.04110 0.04321 0.04973 0.06010 0.06416 0.06782 0.07558 0.07714 0.08485 0.08930 0.09655 0.10142 0.10471 0.11034 0.12078 0.12971 0.16864 0.17797 0.20892 0.22939 0.27209 0.28582 0.34006 0.38736 0.40826 0.43543 0.44503 0.45096 0.46014 0.46454 0.47914 0.48079 0.49177 0.49421 0.49542 0.49933 0.50251 0.50451 0.50725 0.51084 0.54367 0.74346 0.81349 Angle between quadratic step and forces= 74.27 degrees. 1 2 3 0.00139582 0.00000253 0.00000000 0.00000188 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.74137 2.68394 2.67220 2.72925 1.85326 3.12346 3.41115 1.83259 1.85374 3.51264 1.83943 3.63063 1.85672 3.42751 1.83513 3.46047 1.85806 1.85480 3.65904 3.45919 1.83063 1.84919 3.56162 1.83450 1.81575 1.88765 1.83203 1.84146 3.64977 1.84527 1.83465 1.86691 1.89205 1.92324 1.90101 1.95839 1.92038 1.95675 2.14165 1.76794 2.73574 1.82352 1.79682 1.79496 1.64318 1.69941 1.28420 1.89376 2.43417 1.94224 2.74688 1.73124 1.79998 1.70386 1.81433 1.79475 1.82094 2.81443 1.71036 1.79210 1.71047 2.18866 1.64809 1.85360 1.77540 1.64366 1.70716 2.65311 1.82287 1.70030 1.79838 2.79819 3.25669 2.85182 2.93106 2.84753 3.02342 3.26738 3.05700 3.26307 3.00401 3.03358 0.48598 -1.62256 -1.59229 2.58235 2.57138 0.46283 -1.76963 0.14394 2.04741 0.56168 2.47525 -1.90447 0.10440 -2.17185 -2.04773 1.95921 1.07972 -0.57626 2.11303 -0.75464 -2.41062 0.27868 -0.25411 -2.09895 1.56715 -0.27769 0.13927 -1.67544 1.84795 0.03324 0.96255 -0.78486 2.35413 0.37355 0.47960 2.17087 -0.83280 -0.42268 -1.76279 1.17682 0.77302 -1.05445 -0.74666 1.14297 -0.98238 0.83447 0.64036 -1.03414 -0.63038 1.15777 -1.03785 0.73077 -0.00008 0.00001 0.00002 -0.00004 -0.00004 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00000 0.00001 -0.00006 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00000 0.00004 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00048 0.00011 0.00014 -0.00007 -0.00002 -0.00023 0.00006 -0.00006 -0.00003 0.00032 -0.00000 -0.00069 0.00001 0.00264 -0.00002 -0.00008 -0.00019 0.00000 0.00344 0.00010 -0.00002 0.00005 -0.00117 -0.00003 -0.00003 -0.00000 0.00004 -0.00012 -0.00086 0.00003 -0.00002 0.00008 0.00004 0.00016 -0.00010 -0.00009 -0.00008 0.00026 -0.00006 -0.00096 -0.00064 -0.00004 -0.00002 -0.00101 0.00064 -0.00034 0.00019 -0.00019 0.00242 -0.00217 0.00053 0.00117 0.00005 0.00002 -0.00065 0.00004 -0.00117 0.00191 0.00102 -0.00005 -0.00068 0.00080 0.00044 0.00003 0.00022 -0.00036 0.00264 -0.00279 -0.00156 -0.00032 -0.00015 0.00082 -0.00016 -0.00014 0.00040 -0.00041 0.00021 -0.00045 0.00028 0.00035 -0.00088 0.00029 -0.00053 0.00067 -0.00068 0.00052 -0.00043 0.00077 0.00165 0.00156 -0.00056 0.00096 0.00087 -0.00126 -0.00147 -0.00256 -0.00101 -0.00210 -0.00042 -0.00009 -0.00118 -0.00007 0.00026 -0.00083 0.00077 0.00119 -0.00027 0.00015 -0.00062 -0.00023 -0.00049 -0.00009 -0.00434 -0.00388 0.00468 0.00397 -0.00311 -0.00258 -0.00312 -0.00068 -0.00058 -0.00037 0.00292 0.00266 0.00216 0.00109 -0.00067 -0.00066 0.00051 0.00026 0.00055 0.00100 0.00098 0.00014 -0.00048 0.00011 0.00014 -0.00007 -0.00002 -0.00023 0.00006 -0.00006 -0.00003 0.00032 -0.00000 -0.00069 0.00001 0.00264 -0.00002 -0.00008 -0.00019 0.00000 0.00344 0.00010 -0.00002 0.00005 -0.00117 -0.00003 -0.00003 -0.00000 0.00004 -0.00012 -0.00086 0.00003 -0.00002 0.00008 0.00004 0.00016 -0.00010 -0.00009 -0.00008 0.00026 -0.00006 -0.00096 -0.00064 -0.00004 -0.00002 -0.00101 0.00064 -0.00034 0.00019 -0.00019 0.00241 -0.00217 0.00053 0.00117 0.00005 0.00002 -0.00065 0.00004 -0.00117 0.00191 0.00102 -0.00005 -0.00068 0.00080 0.00044 0.00003 0.00022 -0.00036 0.00264 -0.00279 -0.00156 -0.00032 -0.00015 0.00082 -0.00016 -0.00014 0.00040 -0.00041 0.00021 -0.00045 0.00028 0.00035 -0.00088 0.00029 -0.00053 0.00067 -0.00068 0.00052 -0.00043 0.00077 0.00165 0.00156 -0.00056 0.00096 0.00087 -0.00126 -0.00147 -0.00256 -0.00101 -0.00210 -0.00042 -0.00009 -0.00118 -0.00007 0.00026 -0.00083 0.00077 0.00119 -0.00027 0.00015 -0.00062 -0.00023 -0.00048 -0.00009 -0.00434 -0.00388 0.00468 0.00397 -0.00311 -0.00258 -0.00312 -0.00068 -0.00058 -0.00038 0.00293 0.00266 0.00216 0.00109 -0.00067 -0.00066 0.00051 0.00026 0.00055 0.00100 0.00098 0.00014 2.74089 2.68405 2.67234 2.72919 1.85324 3.12323 3.41121 1.83253 1.85371 3.51296 1.83942 3.62994 1.85673 3.43015 1.83511 3.46040 1.85788 1.85480 3.66248 3.45928 1.83061 1.84924 3.56044 1.83447 1.81572 1.88765 1.83208 1.84134 3.64891 1.84530 1.83463 1.86699 1.89209 1.92340 1.90090 1.95829 1.92031 1.95702 2.14159 1.76698 2.73510 1.82348 1.79680 1.79395 1.64382 1.69907 1.28438 1.89357 2.43658 1.94007 2.74740 1.73241 1.80003 1.70389 1.81368 1.79479 1.81978 2.81634 1.71139 1.79205 1.70978 2.18946 1.64853 1.85363 1.77563 1.64330 1.70979 2.65032 1.82131 1.69998 1.79824 2.79901 3.25653 2.85168 2.93146 2.84711 3.02364 3.26693 3.05728 3.26343 3.00313 3.03387 0.48545 -1.62189 -1.59297 2.58287 2.57095 0.46360 -1.76798 0.14550 2.04685 0.56264 2.47612 -1.90572 0.10293 -2.17441 -2.04873 1.95711 1.07930 -0.57635 2.11185 -0.75471 -2.41036 0.27784 -0.25334 -2.09776 1.56688 -0.27754 0.13865 -1.67567 1.84747 0.03315 0.95821 -0.78874 2.35881 0.37752 0.47649 2.16829 -0.83592 -0.42337 -1.76337 1.17644 0.77594 -1.05178 -0.74450 1.14405 -0.98305 0.83382 0.64087 -1.03389 -0.62983 1.15877 -1.03687 0.73091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.004568 0.001395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.052607e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1090.9118434486 30 30 30 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) -0.0355255679 0.000000 1.450670 0.000000 1.420279 2.307397 0.000000 1.414067 2.323681 2.306333 0.000000 1.444258 2.374189 2.377739 2.341893 0.000000 2.028314 2.418083 2.851234 3.146812 0.980705 0.000000 2.930610 1.928445 4.141545 3.256862 3.272482 3.139091 0.000000 3.614207 3.148403 3.369008 4.992694 3.752881 3.166091 4.419325 0.000000 3.643364 4.004167 4.982953 3.023140 3.380481 3.859052 3.303414 6.640150 0.000000 4.475387 4.176466 5.696829 5.033615 3.627203 3.091381 3.128955 5.266346 3.653197 0.000000 4.138602 3.626023 5.427019 4.592911 3.594414 3.157650 2.269404 5.149217 3.302067 0.982535 0.000000 3.689451 3.554771 4.321454 4.877085 2.776613 1.805103 3.822094 2.987972 5.105259 2.763862 3.126404 0.000000 3.939117 3.685431 4.829443 4.944304 3.005567 2.117047 3.444888 3.742344 4.624180 1.813760 2.268546 0.983244 0.000000 4.244473 4.245630 5.504327 4.639280 3.261087 2.937602 3.364960 5.596499 2.993013 0.971109 1.528425 3.046736 2.239608 0.000000 3.662611 3.223672 4.162344 4.943503 3.112264 2.162465 3.626333 2.210614 5.518884 3.259076 3.383173 0.981516 1.594595 3.696472 0.000000 3.691262 2.893267 3.779697 5.008533 3.829800 3.144932 3.796659 0.980955 6.338720 4.703544 4.502295 2.762471 3.317607 5.162955 1.830522 0.000000 2.982927 1.993205 3.210979 4.207458 3.385864 2.866829 3.023312 1.527249 5.657430 4.499533 4.134279 2.985846 3.388013 4.886762 2.181694 0.968730 0.000000 3.702475 2.869006 5.001786 3.846596 3.824036 3.677672 0.969767 5.238129 3.061875 2.795304 1.831204 4.199558 3.611439 3.052203 4.135570 4.559377 3.874049 0.000000 3.628023 3.105538 4.995729 3.428687 3.769936 3.857169 1.522995 5.809557 2.238324 3.140797 2.279918 4.691053 4.116970 3.102353 4.757515 5.239687 4.494328 0.978550 0.000000 3.659159 3.829978 4.975166 2.843915 3.769356 4.268968 3.048402 6.739298 0.973382 4.161764 3.601327 5.563038 5.104971 3.668349 5.826873 6.394898 5.614894 2.828904 1.884726 0.000000 2.914260 3.245412 4.139985 1.921702 3.280454 3.912583 2.954840 6.224929 1.518124 4.499380 3.940741 5.405486 5.110738 4.026842 5.598094 5.980919 5.158881 3.049420 2.236967 0.970773 0.000000 3.637935 4.256558 4.847263 3.598530 2.644188 2.951151 3.916038 6.087908 1.921245 2.924569 3.108935 3.984737 3.572251 2.010879 4.671129 5.908495 5.470784 3.809600 3.383097 2.841659 3.027873 0.000000 4.208749 5.022730 5.266016 4.123448 3.115456 3.490165 4.853928 6.653965 2.598697 3.664223 3.988703 4.495706 4.176655 2.714767 5.271962 6.576352 6.197919 4.770120 4.315634 3.543647 3.688417 0.960856 0.000000 2.719866 3.469726 3.876165 2.890462 1.652866 2.080564 3.525858 5.216361 2.232797 3.034644 3.136186 3.408274 3.200764 2.296319 4.019408 5.121498 4.673720 3.668711 3.352798 2.965557 2.844767 0.998902 1.567390 0.000000 3.920805 4.632142 3.807901 5.056026 2.954808 2.644034 5.736846 3.618389 6.105243 5.101416 5.500838 2.833912 3.645465 4.904689 3.265893 4.152487 4.380511 6.299379 6.487061 6.653068 6.218050 4.710064 4.749219 3.932856 0.000000 3.163214 4.082011 3.145102 4.181981 2.170142 2.138125 5.225779 3.757363 5.315465 4.844851 5.151438 2.940255 3.620013 4.523064 3.401558 4.233982 4.242924 5.792690 5.862843 5.846794 5.367647 4.020483 4.062807 3.180027 0.969471 0.000000 3.911754 4.374404 4.065159 5.110699 2.844300 2.243094 5.227955 3.323647 5.834518 4.316185 4.767755 1.936280 2.758609 4.238570 2.468231 3.664174 3.958213 5.723168 6.007171 6.393629 6.062402 4.414170 4.575360 3.703318 0.974459 1.507761 0.000000 3.661932 3.883344 2.839320 4.967241 3.756522 3.489774 5.536165 1.858806 7.040226 6.268801 6.266626 3.812327 4.711652 6.343603 3.427252 2.810612 3.050060 6.389742 6.742951 7.219121 6.559533 6.315778 6.665558 5.353242 2.869730 3.010652 3.112139 0.000000 3.713666 4.137997 3.080701 5.018538 3.439700 3.131030 5.651097 2.305228 6.811177 5.915495 6.054468 3.375340 4.314545 5.916680 3.224188 3.158350 3.452013 6.424276 6.735747 7.118410 6.519182 5.847873 6.099438 4.919681 1.931374 2.223216 2.278478 0.976474 0.000000 2.909410 3.292291 1.909135 4.127128 3.256165 3.216589 5.091406 2.205411 6.437055 6.153052 6.054404 3.984782 4.785300 6.139955 3.653395 3.020208 2.943225 5.977597 6.226109 6.551251 5.822150 5.891377 6.258815 4.899771 3.080003 2.905158 3.387264 0.970855 1.524419 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1247,-1.4188,.0681;-.0168,-1.0061,-1.3184;-1.3455,-2.1337,.1939;.9495,-2.2911,.3593;-.0752,-.266,.9367;-.4111,.5431,.4958;1.5352,-.0211,-1.9016;-2.8512,.3506,-1.5123;3.299,-.4551,.8576;1.7248,2.6424,-.2707;1.9989,1.9851,-.9476;-.9882,2.1665,-.0428;-.0833,2.5099,-.2158;1.9973,2.2238,.5621;-1.3824,1.8833,-.8959;-2.1762,.7544,-2.0985;-1.4781,.0833,-2.125;2.3704,.4716,-1.909;2.9406,-.0583,-1.3159;3.5186,-1.089,.1523;2.7727,-1.7095,.1838;2.185,.7234,1.8877;2.1584,.767,2.8472;1.331,.2893,1.6046;-2.5154,.9884,2.0335;-1.8103,.3261,2.0979;-2.1076,1.6559,1.4524;-3.6749,-.5376,-.1024;-3.493,.0216,.6772;-3.0285,-1.2562,-.0122; 0.6022114 0.3901564 0.3459998 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= 388 RedAO= T EigKep= 1.39D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50397960740 -1012.50397961 1 1.009388760937e+03 -4.598963571563e+03 1.486194513138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.51% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.77D+01 9.77D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.35D+00 2.01D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.68D-02 1.93D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.37D-04 1.21D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.63D-07 3.53D-05. 67 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.13D-10 1.66D-06. 9 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.84D-13 4.89D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.23D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 529 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.537 0.270 93.023 1.205 0.632 92.989 116.046 -0.099 113.156 1.542 0.412 113.600 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9111.200S Mon Jul 31 23:14:57 2023 -24.53287 -24.52697 -24.52381 -19.03573 -19.01505 -19.01068 -19.01039 -19.00638 -19.00623 -19.00461 -19.00413 -19.00232 -6.74041 -1.08096 -1.04005 -1.03601 -0.92696 -0.91356 -0.90477 -0.90211 -0.89992 -0.89455 -0.88692 -0.88667 -0.88057 -0.46354 -0.45062 -0.42933 -0.42402 -0.41917 -0.41687 -0.41567 -0.41303 -0.41038 -0.40181 -0.38339 -0.38228 -0.33170 -0.31692 -0.31489 -0.31066 -0.30193 -0.29926 -0.29222 -0.28855 -0.28209 -0.27915 -0.26899 -0.26509 -0.25938 -0.25315 -0.24403 -0.23119 -0.21810 -0.21347 -0.20927 -0.20575 -0.20479 -0.20180 -0.19695 -0.19615 0.09200 0.11911 0.12907 0.13327 0.15995 0.17717 0.18255 0.18648 0.18949 0.21411 0.22149 0.22714 0.23059 0.23833 0.24373 0.24626 0.24967 0.26286 0.26391 0.27407 0.27759 0.27999 0.28346 0.29190 0.29574 0.30532 0.30719 0.31059 0.31690 0.31875 0.32489 0.33346 0.33681 0.34264 0.34310 0.34849 0.35236 0.35720 0.35977 0.36263 0.36694 0.36923 0.37278 0.37633 0.38534 0.38931 0.39487 0.39809 0.40614 0.40789 0.41330 0.42725 0.42833 0.43768 0.44309 0.46593 0.47453 0.49161 0.50520 0.51455 0.52781 0.53604 0.54475 0.55973 0.57266 0.58839 0.59213 0.60798 0.61483 0.62209 0.62984 0.63271 0.63965 0.64791 0.65348 0.65526 0.66498 0.67441 0.68759 0.68855 0.69716 0.70279 0.71142 0.71553 0.72222 0.73748 0.74389 0.75291 0.75865 0.77612 0.79781 0.82192 0.84068 0.92127 1.04516 1.05344 1.05787 1.06398 1.08914 1.09657 1.09866 1.11056 1.11214 1.12146 1.12910 1.13275 1.13487 1.14038 1.14440 1.15525 1.16254 1.17631 1.17787 1.18439 1.18923 1.19988 1.21282 1.23277 1.24489 1.25775 1.26707 1.29827 1.31848 1.35694 1.38614 1.38974 1.39903 1.40546 1.41045 1.42214 1.43879 1.44478 1.44909 1.46241 1.46500 1.47136 1.48583 1.49410 1.50628 1.51151 1.51542 1.52283 1.52794 1.53416 1.54033 1.54358 1.54971 1.56083 1.56401 1.58330 1.59691 1.60765 1.61106 1.61600 1.61759 1.64338 1.65426 1.67659 1.68075 1.69491 1.70842 1.72695 1.73313 1.75233 1.77906 1.78285 1.80478 1.81702 1.83115 1.85020 1.87069 1.88844 1.90464 1.91498 1.91961 1.92843 1.95136 1.96923 2.09876 2.13235 2.19718 2.22442 2.25900 2.27370 2.28234 2.30688 2.30806 2.32318 2.34419 2.34718 2.37693 2.38709 2.40433 2.41514 2.44368 2.45248 2.46704 2.48057 2.50427 2.55519 2.58739 2.62458 2.70463 2.71996 2.73957 2.75715 2.77674 2.79403 2.80394 2.82321 2.85083 2.86011 2.87306 2.88262 2.90461 2.94221 2.94970 3.01459 3.16989 3.20807 3.21522 3.22034 3.22402 3.23018 3.23681 3.24719 3.25097 3.25221 3.25638 3.26763 3.27972 3.28105 3.29192 3.29997 3.31369 3.32099 3.34904 3.41066 3.42315 3.45956 3.46790 3.47204 3.47478 3.48324 3.48848 3.66171 3.78853 3.79585 3.82751 3.83006 3.83576 3.85857 3.86425 3.89532 3.90704 3.92941 3.93790 3.95100 3.96777 3.97880 3.99465 4.01012 4.01646 4.02297 4.02838 4.03612 4.04046 4.04267 4.04819 4.05899 4.07845 4.08320 4.20740 4.33588 4.34830 4.47651 4.76937 4.78376 5.12176 5.13161 5.14194 5.14333 5.15489 5.16061 5.17769 5.21132 5.31879 5.43567 5.47247 5.48808 5.51955 5.52774 5.54460 5.55949 5.58251 5.61303 5.72753 5.76120 5.76669 5.76988 5.78569 5.79252 5.80021 5.80961 5.83133 6.45418 6.45828 6.52707 6.54278 6.58013 6.58467 6.66055 6.74090 6.80611 14.68677 49.99631 50.01779 50.02651 50.02861 50.03607 50.04199 50.05369 50.05929 50.10343 66.95825 66.97317 66.98314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.137980 -0.532655 -0.428619 -0.464108 -1.035652 0.448891 0.279099 0.366788 0.340279 -0.670045 0.362478 -0.892939 0.435263 0.312764 0.414529 -0.655225 0.278385 -0.645502 0.343750 -0.636529 0.288424 -0.743842 0.274448 0.427265 -0.604941 0.294652 0.335294 -0.647330 0.340465 0.276634 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.137980 -0.532655 -0.428619 -0.464108 -0.586761 0.005196 -0.043147 -0.010053 -0.022652 -0.007826 -0.042129 0.025005 -0.030231 -1.00000 5.42368224e-01 -5.98042094e-02 1.23624074e+00 1.02537164e+02 2.69892404e-01 9.30225670e+01 1.20482730e+00 6.32316862e-01 9.29891682e+01 -5.1392 -1.3338 -0.0010 -0.0007 -0.0004 6.3446 37.3517 53.9728 62.1158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3462 53.9682 62.1137 70.6718 71.7657 81.9970 92.3980 95.8919 102.9535 127.7069 137.3495 144.7079 159.8036 161.7914 173.3691 186.4891 197.0915 204.8059 216.8945 229.3803 235.8428 239.8838 252.2919 274.7361 288.6122 353.7787 367.5700 415.9565 435.1995 451.5305 466.4873 474.6703 494.1327 515.0276 518.8303 521.1415 526.3149 552.1165 567.1200 586.1111 621.9354 643.7711 651.7201 694.9976 718.8098 733.3726 738.5349 755.0343 787.2129 846.2292 871.8525 893.9561 918.7257 935.8974 961.7206 1030.6356 1037.3588 1110.5652 1319.7605 1653.9195 1682.9288 1707.2461 1709.3417 1712.4438 1716.4322 1724.3812 1729.8473 3152.6288 3400.7037 3455.3947 3493.5752 3501.1031 3534.6176 3562.1017 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output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5169,-1.1728,.2889;.7921,-1.0123,.8933;-.4641,-2.3469,-.5085;-1.4651,-1.3616,1.3208;-.8554,-.0017,-.4857;-.0592,.4573,-.828;1.1175,.4708,2.0821;2.4496,-1.226,-1.7749;-2.034,1.4261,2.3428;.6329,3.1455,.5325;.8769,2.5893,1.3048;1.2066,1.4857,-1.6017;1.1671,2.1811,-.9078;-.3342,3.0624,.5013;1.9738,.9027,-1.4151;2.8683,-.6612,-1.0909;2.3994,-.912,-.2812;1.015,1.2912,2.589;.1094,1.2113,2.951;-1.7379,.859,3.0764;-1.7346,-.0247,2.6747;-2.0963,2.0946,.5426;-2.8971,2.29,.0488;-1.7154,1.2642,.1387;-.4846,.1133,-3.4148;-1.031,-.1105,-2.6459;.1206,.7791,-3.0406;1.1942,-2.1324,-2.8032;.6664,-1.4256,-3.2221;.625,-2.428,-2.0744; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF32 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 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1090.9118434486 30 30 30 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) -0.0355255679 0.000000 1.450670 0.000000 1.420279 2.307397 0.000000 1.414067 2.323681 2.306333 0.000000 1.444258 2.374189 2.377739 2.341893 0.000000 2.028314 2.418083 2.851234 3.146812 0.980705 0.000000 2.930610 1.928445 4.141545 3.256862 3.272482 3.139091 0.000000 3.614207 3.148403 3.369008 4.992694 3.752881 3.166091 4.419325 0.000000 3.643364 4.004167 4.982953 3.023140 3.380481 3.859052 3.303414 6.640150 0.000000 4.475387 4.176466 5.696829 5.033615 3.627203 3.091381 3.128955 5.266346 3.653197 0.000000 4.138602 3.626023 5.427019 4.592911 3.594414 3.157650 2.269404 5.149217 3.302067 0.982535 0.000000 3.689451 3.554771 4.321454 4.877085 2.776613 1.805103 3.822094 2.987972 5.105259 2.763862 3.126404 0.000000 3.939117 3.685431 4.829443 4.944304 3.005567 2.117047 3.444888 3.742344 4.624180 1.813760 2.268546 0.983244 0.000000 4.244473 4.245630 5.504327 4.639280 3.261087 2.937602 3.364960 5.596499 2.993013 0.971109 1.528425 3.046736 2.239608 0.000000 3.662611 3.223672 4.162344 4.943503 3.112264 2.162465 3.626333 2.210614 5.518884 3.259076 3.383173 0.981516 1.594595 3.696472 0.000000 3.691262 2.893267 3.779697 5.008533 3.829800 3.144932 3.796659 0.980955 6.338720 4.703544 4.502295 2.762471 3.317607 5.162955 1.830522 0.000000 2.982927 1.993205 3.210979 4.207458 3.385864 2.866829 3.023312 1.527249 5.657430 4.499533 4.134279 2.985846 3.388013 4.886762 2.181694 0.968730 0.000000 3.702475 2.869006 5.001786 3.846596 3.824036 3.677672 0.969767 5.238129 3.061875 2.795304 1.831204 4.199558 3.611439 3.052203 4.135570 4.559377 3.874049 0.000000 3.628023 3.105538 4.995729 3.428687 3.769936 3.857169 1.522995 5.809557 2.238324 3.140797 2.279918 4.691053 4.116970 3.102353 4.757515 5.239687 4.494328 0.978550 0.000000 3.659159 3.829978 4.975166 2.843915 3.769356 4.268968 3.048402 6.739298 0.973382 4.161764 3.601327 5.563038 5.104971 3.668349 5.826873 6.394898 5.614894 2.828904 1.884726 0.000000 2.914260 3.245412 4.139985 1.921702 3.280454 3.912583 2.954840 6.224929 1.518124 4.499380 3.940741 5.405486 5.110738 4.026842 5.598094 5.980919 5.158881 3.049420 2.236967 0.970773 0.000000 3.637935 4.256558 4.847263 3.598530 2.644188 2.951151 3.916038 6.087908 1.921245 2.924569 3.108935 3.984737 3.572251 2.010879 4.671129 5.908495 5.470784 3.809600 3.383097 2.841659 3.027873 0.000000 4.208749 5.022730 5.266016 4.123448 3.115456 3.490165 4.853928 6.653965 2.598697 3.664223 3.988703 4.495706 4.176655 2.714767 5.271962 6.576352 6.197919 4.770120 4.315634 3.543647 3.688417 0.960856 0.000000 2.719866 3.469726 3.876165 2.890462 1.652866 2.080564 3.525858 5.216361 2.232797 3.034644 3.136186 3.408274 3.200764 2.296319 4.019408 5.121498 4.673720 3.668711 3.352798 2.965557 2.844767 0.998902 1.567390 0.000000 3.920805 4.632142 3.807901 5.056026 2.954808 2.644034 5.736846 3.618389 6.105243 5.101416 5.500838 2.833912 3.645465 4.904689 3.265893 4.152487 4.380511 6.299379 6.487061 6.653068 6.218050 4.710064 4.749219 3.932856 0.000000 3.163214 4.082011 3.145102 4.181981 2.170142 2.138125 5.225779 3.757363 5.315465 4.844851 5.151438 2.940255 3.620013 4.523064 3.401558 4.233982 4.242924 5.792690 5.862843 5.846794 5.367647 4.020483 4.062807 3.180027 0.969471 0.000000 3.911754 4.374404 4.065159 5.110699 2.844300 2.243094 5.227955 3.323647 5.834518 4.316185 4.767755 1.936280 2.758609 4.238570 2.468231 3.664174 3.958213 5.723168 6.007171 6.393629 6.062402 4.414170 4.575360 3.703318 0.974459 1.507761 0.000000 3.661932 3.883344 2.839320 4.967241 3.756522 3.489774 5.536165 1.858806 7.040226 6.268801 6.266626 3.812327 4.711652 6.343603 3.427252 2.810612 3.050060 6.389742 6.742951 7.219121 6.559533 6.315778 6.665558 5.353242 2.869730 3.010652 3.112139 0.000000 3.713666 4.137997 3.080701 5.018538 3.439700 3.131030 5.651097 2.305228 6.811177 5.915495 6.054468 3.375340 4.314545 5.916680 3.224188 3.158350 3.452013 6.424276 6.735747 7.118410 6.519182 5.847873 6.099438 4.919681 1.931374 2.223216 2.278478 0.976474 0.000000 2.909410 3.292291 1.909135 4.127128 3.256165 3.216589 5.091406 2.205411 6.437055 6.153052 6.054404 3.984782 4.785300 6.139955 3.653395 3.020208 2.943225 5.977597 6.226109 6.551251 5.822150 5.891377 6.258815 4.899771 3.080003 2.905158 3.387264 0.970855 1.524419 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1247,-1.4188,.0681;-.0168,-1.0061,-1.3184;-1.3455,-2.1337,.1939;.9495,-2.2911,.3593;-.0752,-.266,.9367;-.4111,.5431,.4958;1.5352,-.0211,-1.9016;-2.8512,.3506,-1.5123;3.299,-.4551,.8576;1.7248,2.6424,-.2707;1.9989,1.9851,-.9476;-.9882,2.1665,-.0428;-.0833,2.5099,-.2158;1.9973,2.2238,.5621;-1.3824,1.8833,-.8959;-2.1762,.7544,-2.0985;-1.4781,.0833,-2.125;2.3704,.4716,-1.909;2.9406,-.0583,-1.3159;3.5186,-1.089,.1523;2.7727,-1.7095,.1838;2.185,.7234,1.8877;2.1584,.767,2.8472;1.331,.2893,1.6046;-2.5154,.9884,2.0335;-1.8103,.3261,2.0979;-2.1076,1.6559,1.4524;-3.6749,-.5376,-.1024;-3.493,.0216,.6772;-3.0285,-1.2562,-.0122; 0.6022114 0.3901564 0.3459998 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= 388 RedAO= T EigKep= 1.39D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50397960742 -1012.50397961 1 1.009388789459e+03 -4.598963582335e+03 1.486194495388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT89.500S Mon Jul 31 23:15:08 2023 -24.53287 -24.52697 -24.52381 -19.03573 -19.01505 -19.01068 -19.01039 -19.00638 -19.00623 -19.00461 -19.00413 -19.00232 -6.74041 -1.08096 -1.04006 -1.03601 -0.92696 -0.91356 -0.90477 -0.90211 -0.89992 -0.89455 -0.88692 -0.88667 -0.88057 -0.46354 -0.45062 -0.42933 -0.42402 -0.41917 -0.41687 -0.41567 -0.41303 -0.41038 -0.40181 -0.38339 -0.38228 -0.33170 -0.31692 -0.31489 -0.31066 -0.30193 -0.29926 -0.29222 -0.28855 -0.28209 -0.27915 -0.26899 -0.26509 -0.25938 -0.25315 -0.24403 -0.23119 -0.21810 -0.21347 -0.20927 -0.20575 -0.20479 -0.20180 -0.19695 -0.19615 0.09200 0.11911 0.12907 0.13327 0.15995 0.17717 0.18255 0.18648 0.18949 0.21411 0.22149 0.22714 0.23059 0.23833 0.24373 0.24626 0.24967 0.26286 0.26391 0.27407 0.27759 0.27999 0.28346 0.29190 0.29574 0.30532 0.30719 0.31059 0.31690 0.31875 0.32489 0.33346 0.33681 0.34264 0.34310 0.34849 0.35236 0.35720 0.35977 0.36263 0.36694 0.36923 0.37278 0.37633 0.38534 0.38931 0.39487 0.39809 0.40614 0.40789 0.41330 0.42725 0.42833 0.43768 0.44309 0.46593 0.47453 0.49161 0.50520 0.51455 0.52781 0.53604 0.54475 0.55973 0.57266 0.58839 0.59213 0.60798 0.61483 0.62209 0.62984 0.63271 0.63965 0.64791 0.65348 0.65526 0.66498 0.67441 0.68759 0.68855 0.69716 0.70279 0.71142 0.71553 0.72222 0.73748 0.74389 0.75291 0.75865 0.77612 0.79781 0.82192 0.84068 0.92127 1.04516 1.05344 1.05787 1.06398 1.08914 1.09657 1.09866 1.11056 1.11214 1.12146 1.12910 1.13275 1.13487 1.14038 1.14440 1.15525 1.16254 1.17631 1.17787 1.18439 1.18923 1.19988 1.21282 1.23277 1.24489 1.25775 1.26707 1.29827 1.31848 1.35694 1.38614 1.38974 1.39903 1.40546 1.41045 1.42214 1.43879 1.44478 1.44909 1.46241 1.46500 1.47136 1.48583 1.49410 1.50628 1.51151 1.51542 1.52283 1.52794 1.53416 1.54033 1.54358 1.54971 1.56083 1.56401 1.58330 1.59691 1.60765 1.61106 1.61600 1.61759 1.64337 1.65426 1.67659 1.68075 1.69491 1.70842 1.72695 1.73313 1.75233 1.77906 1.78285 1.80478 1.81702 1.83115 1.85020 1.87069 1.88844 1.90464 1.91498 1.91961 1.92843 1.95136 1.96923 2.09876 2.13235 2.19718 2.22442 2.25900 2.27370 2.28234 2.30688 2.30806 2.32318 2.34419 2.34718 2.37693 2.38709 2.40433 2.41514 2.44368 2.45248 2.46704 2.48057 2.50427 2.55519 2.58739 2.62458 2.70463 2.71996 2.73957 2.75715 2.77674 2.79403 2.80394 2.82321 2.85083 2.86011 2.87306 2.88262 2.90461 2.94221 2.94970 3.01459 3.16989 3.20807 3.21522 3.22034 3.22402 3.23018 3.23681 3.24719 3.25097 3.25221 3.25638 3.26763 3.27972 3.28105 3.29192 3.29997 3.31369 3.32099 3.34904 3.41066 3.42315 3.45956 3.46790 3.47204 3.47478 3.48324 3.48848 3.66170 3.78853 3.79585 3.82751 3.83006 3.83576 3.85857 3.86425 3.89532 3.90704 3.92940 3.93790 3.95100 3.96777 3.97880 3.99465 4.01012 4.01646 4.02297 4.02838 4.03612 4.04046 4.04267 4.04819 4.05899 4.07845 4.08320 4.20740 4.33588 4.34830 4.47651 4.76937 4.78376 5.12176 5.13161 5.14194 5.14333 5.15489 5.16061 5.17769 5.21132 5.31879 5.43567 5.47247 5.48808 5.51955 5.52774 5.54460 5.55949 5.58251 5.61303 5.72753 5.76120 5.76669 5.76988 5.78569 5.79252 5.80021 5.80961 5.83133 6.45418 6.45828 6.52707 6.54278 6.58013 6.58467 6.66055 6.74090 6.80611 14.68677 49.99631 50.01779 50.02651 50.02861 50.03607 50.04199 50.05369 50.05929 50.10343 66.95824 66.97317 66.98314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.137981 -0.532655 -0.428619 -0.464109 -1.035653 0.448891 0.279098 0.366788 0.340279 -0.670047 0.362479 -0.892939 0.435263 0.312764 0.414529 -0.655226 0.278386 -0.645500 0.343750 -0.636530 0.288424 -0.743842 0.274448 0.427265 -0.604941 0.294652 0.335294 -0.647330 0.340465 0.276634 -1.00000 1.3786 -0.1520 3.1422 3.4347 -129.4652 -108.6147 -93.6424 1.0583 7.9841 3.7185 -18.8911 1.9594 16.9317 1.0583 7.9841 3.7185 16.6493 -29.4798 37.9317 -13.4235 2.9867 17.2765 29.7060 -16.0539 0.2243 11.9763 -2976.6899 -1328.0764 -881.5210 41.5956 51.1716 -48.2526 23.8907 94.9107 23.8033 -657.9783 -625.9114 -341.6734 14.6932 13.3725 44.8755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 31-Jul-2023 0 Wavefunction acidity/ CONF32 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5039796 RMSD=6.592e-09 Dipole=-1.2757446,0.4260804,-0.1302384 Quadrupole=9.4242505,0.7962172,-10.2204677,-3.8975251,6.4617586,-8.277927 PG=C01 [X(B1F3H17O9)] 0 -0.5169106651 -1.1727814283 0.2888878808 0 0.7920618459 -1.0122816715 0.8932665929 0 -0.4640924042 -2.3469236817 -0.5084781093 0 -1.4650684232 -1.3616231538 1.3208385625 0 -0.8553937106 -0.0017151634 -0.485652597 0 -0.059219804 0.4572695876 -0.8280312933 0 1.1175141607 0.4708228935 2.0821244234 0 2.4496208027 -1.2259499721 -1.7749324165 0 -2.0340050573 1.4260956058 2.3427538721 0 0.6328745739 3.1455233437 0.5324589047 0 0.8768657136 2.5893162666 1.3047781861 0 1.2065796075 1.4856574864 -1.601702226 0 1.1670713801 2.1811415826 -0.9077934857 0 -0.3341703972 3.0624341336 0.5012637465 0 1.9738185395 0.9026519648 -1.4150964827 0 2.868344496 -0.6611592257 -1.0908598354 0 2.3994026977 -0.9119654163 -0.2811512139 0 1.0149714556 1.2912117343 2.5889735505 0 0.1093609086 1.2112639667 2.9509665722 0 -1.7379065634 0.8590461831 3.0764118682 0 -1.7345667585 -0.0247112926 2.6747123768 0 -2.0963223208 2.0945789034 0.542634904 0 -2.8970948059 2.2899734304 0.0488449958 0 -1.7154274049 1.2641598819 0.1387422168 0 -0.4846294156 0.1132991691 -3.414849312 0 -1.0310308406 -0.1105166018 -2.6459370699 0 0.1205666468 0.7790821374 -3.0406277398 0 1.1941566602 -2.1323531408 -2.8032341631 0 0.6664018907 -1.4255921942 -3.2221191356 0 0.6250103222 -2.4280153247 -2.0743880556 Gaussian 16 31-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5169,-1.1728,.2889;.7921,-1.0123,.8933;-.4641,-2.3469,-.5085;-1.4651,-1.3616,1.3208;-.8554,-.0017,-.4857;-.0592,.4573,-.828;1.1175,.4708,2.0821;2.4496,-1.226,-1.7749;-2.034,1.4261,2.3428;.6329,3.1455,.5325;.8769,2.5893,1.3048;1.2066,1.4857,-1.6017;1.1671,2.1811,-.9078;-.3342,3.0624,.5013;1.9738,.9027,-1.4151;2.8683,-.6612,-1.0909;2.3994,-.912,-.2812;1.015,1.2912,2.589;.1094,1.2113,2.951;-1.7379,.859,3.0764;-1.7346,-.0247,2.6747;-2.0963,2.0946,.5426;-2.8971,2.29,.0488;-1.7154,1.2642,.1387;-.4846,.1133,-3.4148;-1.031,-.1105,-2.6459;.1206,.7791,-3.0406;1.1942,-2.1324,-2.8032;.6664,-1.4256,-3.2221;.625,-2.428,-2.0744; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF32 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 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1090.9118434486 30 30 30 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) -0.0355255679 0.000000 1.450670 0.000000 1.420279 2.307397 0.000000 1.414067 2.323681 2.306333 0.000000 1.444258 2.374189 2.377739 2.341893 0.000000 2.028314 2.418083 2.851234 3.146812 0.980705 0.000000 2.930610 1.928445 4.141545 3.256862 3.272482 3.139091 0.000000 3.614207 3.148403 3.369008 4.992694 3.752881 3.166091 4.419325 0.000000 3.643364 4.004167 4.982953 3.023140 3.380481 3.859052 3.303414 6.640150 0.000000 4.475387 4.176466 5.696829 5.033615 3.627203 3.091381 3.128955 5.266346 3.653197 0.000000 4.138602 3.626023 5.427019 4.592911 3.594414 3.157650 2.269404 5.149217 3.302067 0.982535 0.000000 3.689451 3.554771 4.321454 4.877085 2.776613 1.805103 3.822094 2.987972 5.105259 2.763862 3.126404 0.000000 3.939117 3.685431 4.829443 4.944304 3.005567 2.117047 3.444888 3.742344 4.624180 1.813760 2.268546 0.983244 0.000000 4.244473 4.245630 5.504327 4.639280 3.261087 2.937602 3.364960 5.596499 2.993013 0.971109 1.528425 3.046736 2.239608 0.000000 3.662611 3.223672 4.162344 4.943503 3.112264 2.162465 3.626333 2.210614 5.518884 3.259076 3.383173 0.981516 1.594595 3.696472 0.000000 3.691262 2.893267 3.779697 5.008533 3.829800 3.144932 3.796659 0.980955 6.338720 4.703544 4.502295 2.762471 3.317607 5.162955 1.830522 0.000000 2.982927 1.993205 3.210979 4.207458 3.385864 2.866829 3.023312 1.527249 5.657430 4.499533 4.134279 2.985846 3.388013 4.886762 2.181694 0.968730 0.000000 3.702475 2.869006 5.001786 3.846596 3.824036 3.677672 0.969767 5.238129 3.061875 2.795304 1.831204 4.199558 3.611439 3.052203 4.135570 4.559377 3.874049 0.000000 3.628023 3.105538 4.995729 3.428687 3.769936 3.857169 1.522995 5.809557 2.238324 3.140797 2.279918 4.691053 4.116970 3.102353 4.757515 5.239687 4.494328 0.978550 0.000000 3.659159 3.829978 4.975166 2.843915 3.769356 4.268968 3.048402 6.739298 0.973382 4.161764 3.601327 5.563038 5.104971 3.668349 5.826873 6.394898 5.614894 2.828904 1.884726 0.000000 2.914260 3.245412 4.139985 1.921702 3.280454 3.912583 2.954840 6.224929 1.518124 4.499380 3.940741 5.405486 5.110738 4.026842 5.598094 5.980919 5.158881 3.049420 2.236967 0.970773 0.000000 3.637935 4.256558 4.847263 3.598530 2.644188 2.951151 3.916038 6.087908 1.921245 2.924569 3.108935 3.984737 3.572251 2.010879 4.671129 5.908495 5.470784 3.809600 3.383097 2.841659 3.027873 0.000000 4.208749 5.022730 5.266016 4.123448 3.115456 3.490165 4.853928 6.653965 2.598697 3.664223 3.988703 4.495706 4.176655 2.714767 5.271962 6.576352 6.197919 4.770120 4.315634 3.543647 3.688417 0.960856 0.000000 2.719866 3.469726 3.876165 2.890462 1.652866 2.080564 3.525858 5.216361 2.232797 3.034644 3.136186 3.408274 3.200764 2.296319 4.019408 5.121498 4.673720 3.668711 3.352798 2.965557 2.844767 0.998902 1.567390 0.000000 3.920805 4.632142 3.807901 5.056026 2.954808 2.644034 5.736846 3.618389 6.105243 5.101416 5.500838 2.833912 3.645465 4.904689 3.265893 4.152487 4.380511 6.299379 6.487061 6.653068 6.218050 4.710064 4.749219 3.932856 0.000000 3.163214 4.082011 3.145102 4.181981 2.170142 2.138125 5.225779 3.757363 5.315465 4.844851 5.151438 2.940255 3.620013 4.523064 3.401558 4.233982 4.242924 5.792690 5.862843 5.846794 5.367647 4.020483 4.062807 3.180027 0.969471 0.000000 3.911754 4.374404 4.065159 5.110699 2.844300 2.243094 5.227955 3.323647 5.834518 4.316185 4.767755 1.936280 2.758609 4.238570 2.468231 3.664174 3.958213 5.723168 6.007171 6.393629 6.062402 4.414170 4.575360 3.703318 0.974459 1.507761 0.000000 3.661932 3.883344 2.839320 4.967241 3.756522 3.489774 5.536165 1.858806 7.040226 6.268801 6.266626 3.812327 4.711652 6.343603 3.427252 2.810612 3.050060 6.389742 6.742951 7.219121 6.559533 6.315778 6.665558 5.353242 2.869730 3.010652 3.112139 0.000000 3.713666 4.137997 3.080701 5.018538 3.439700 3.131030 5.651097 2.305228 6.811177 5.915495 6.054468 3.375340 4.314545 5.916680 3.224188 3.158350 3.452013 6.424276 6.735747 7.118410 6.519182 5.847873 6.099438 4.919681 1.931374 2.223216 2.278478 0.976474 0.000000 2.909410 3.292291 1.909135 4.127128 3.256165 3.216589 5.091406 2.205411 6.437055 6.153052 6.054404 3.984782 4.785300 6.139955 3.653395 3.020208 2.943225 5.977597 6.226109 6.551251 5.822150 5.891377 6.258815 4.899771 3.080003 2.905158 3.387264 0.970855 1.524419 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1247,-1.4188,.0681;-.0168,-1.0061,-1.3184;-1.3455,-2.1337,.1939;.9495,-2.2911,.3593;-.0752,-.266,.9367;-.4111,.5431,.4958;1.5352,-.0211,-1.9016;-2.8512,.3506,-1.5123;3.299,-.4551,.8576;1.7248,2.6424,-.2707;1.9989,1.9851,-.9476;-.9882,2.1665,-.0428;-.0833,2.5099,-.2158;1.9973,2.2238,.5621;-1.3824,1.8833,-.8959;-2.1762,.7544,-2.0985;-1.4781,.0833,-2.125;2.3704,.4716,-1.909;2.9406,-.0583,-1.3159;3.5186,-1.089,.1523;2.7727,-1.7095,.1838;2.185,.7234,1.8877;2.1584,.767,2.8472;1.331,.2893,1.6046;-2.5154,.9884,2.0335;-1.8103,.3261,2.0979;-2.1076,1.6559,1.4524;-3.6749,-.5376,-.1024;-3.493,.0216,.6772;-3.0285,-1.2562,-.0122; 0.6022114 0.3901564 0.3459998 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= 388 RedAO= T EigKep= 1.39D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50397960742 -1012.50397961 1 1.009388789459e+03 -4.598963582335e+03 1.486194495388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4166.700S Mon Jul 31 23:25:02 2023 -24.53287 -24.52697 -24.52381 -19.03573 -19.01505 -19.01068 -19.01039 -19.00638 -19.00623 -19.00461 -19.00413 -19.00232 -6.74041 -1.08096 -1.04006 -1.03601 -0.92696 -0.91356 -0.90477 -0.90211 -0.89992 -0.89455 -0.88692 -0.88667 -0.88057 -0.46354 -0.45062 -0.42933 -0.42402 -0.41917 -0.41687 -0.41567 -0.41303 -0.41038 -0.40181 -0.38339 -0.38228 -0.33170 -0.31692 -0.31489 -0.31066 -0.30193 -0.29926 -0.29222 -0.28855 -0.28209 -0.27915 -0.26899 -0.26509 -0.25938 -0.25315 -0.24403 -0.23119 -0.21810 -0.21347 -0.20927 -0.20575 -0.20479 -0.20180 -0.19695 -0.19615 0.09200 0.11911 0.12907 0.13327 0.15995 0.17717 0.18255 0.18648 0.18949 0.21411 0.22149 0.22714 0.23059 0.23833 0.24373 0.24626 0.24967 0.26286 0.26391 0.27407 0.27759 0.27999 0.28346 0.29190 0.29574 0.30532 0.30719 0.31059 0.31690 0.31875 0.32489 0.33346 0.33681 0.34264 0.34310 0.34849 0.35236 0.35720 0.35977 0.36263 0.36694 0.36923 0.37278 0.37633 0.38534 0.38931 0.39487 0.39809 0.40614 0.40789 0.41330 0.42725 0.42833 0.43768 0.44309 0.46593 0.47453 0.49161 0.50520 0.51455 0.52781 0.53604 0.54475 0.55973 0.57266 0.58839 0.59213 0.60798 0.61483 0.62209 0.62984 0.63271 0.63965 0.64791 0.65348 0.65526 0.66498 0.67441 0.68759 0.68855 0.69716 0.70279 0.71142 0.71553 0.72222 0.73748 0.74389 0.75291 0.75865 0.77612 0.79781 0.82192 0.84068 0.92127 1.04516 1.05344 1.05787 1.06398 1.08914 1.09657 1.09866 1.11056 1.11214 1.12146 1.12910 1.13275 1.13487 1.14038 1.14440 1.15525 1.16254 1.17631 1.17787 1.18439 1.18923 1.19988 1.21282 1.23277 1.24489 1.25775 1.26707 1.29827 1.31848 1.35694 1.38614 1.38974 1.39903 1.40546 1.41045 1.42214 1.43879 1.44478 1.44909 1.46241 1.46500 1.47136 1.48583 1.49410 1.50628 1.51151 1.51542 1.52283 1.52794 1.53416 1.54033 1.54358 1.54971 1.56083 1.56401 1.58330 1.59691 1.60765 1.61106 1.61600 1.61759 1.64337 1.65426 1.67659 1.68075 1.69491 1.70842 1.72695 1.73313 1.75233 1.77906 1.78285 1.80478 1.81702 1.83115 1.85020 1.87069 1.88844 1.90464 1.91498 1.91961 1.92843 1.95136 1.96923 2.09876 2.13235 2.19718 2.22442 2.25900 2.27370 2.28234 2.30688 2.30806 2.32318 2.34419 2.34718 2.37693 2.38709 2.40433 2.41514 2.44368 2.45248 2.46704 2.48057 2.50427 2.55519 2.58739 2.62458 2.70463 2.71996 2.73957 2.75715 2.77674 2.79403 2.80394 2.82321 2.85083 2.86011 2.87306 2.88262 2.90461 2.94221 2.94970 3.01459 3.16989 3.20807 3.21522 3.22034 3.22402 3.23018 3.23681 3.24719 3.25097 3.25221 3.25638 3.26763 3.27972 3.28105 3.29192 3.29997 3.31369 3.32099 3.34904 3.41066 3.42315 3.45956 3.46790 3.47204 3.47478 3.48324 3.48848 3.66170 3.78853 3.79585 3.82751 3.83006 3.83576 3.85857 3.86425 3.89532 3.90704 3.92940 3.93790 3.95100 3.96777 3.97880 3.99465 4.01012 4.01646 4.02297 4.02838 4.03612 4.04046 4.04267 4.04819 4.05899 4.07845 4.08320 4.20740 4.33588 4.34830 4.47651 4.76937 4.78376 5.12176 5.13161 5.14194 5.14333 5.15489 5.16061 5.17769 5.21132 5.31879 5.43567 5.47247 5.48808 5.51955 5.52774 5.54460 5.55949 5.58251 5.61303 5.72753 5.76120 5.76669 5.76988 5.78569 5.79252 5.80021 5.80961 5.83133 6.45418 6.45828 6.52707 6.54278 6.58013 6.58467 6.66055 6.74090 6.80611 14.68677 49.99631 50.01779 50.02651 50.02861 50.03607 50.04199 50.05369 50.05929 50.10343 66.95824 66.97317 66.98314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.137981 -0.532655 -0.428619 -0.464109 -1.035653 0.448891 0.279098 0.366788 0.340279 -0.670047 0.362479 -0.892939 0.435263 0.312764 0.414529 -0.655226 0.278386 -0.645500 0.343750 -0.636530 0.288424 -0.743842 0.274448 0.427265 -0.604941 0.294652 0.335294 -0.647330 0.340465 0.276634 -1.00000 1.3786 -0.1520 3.1422 3.4347 -129.4652 -108.6147 -93.6424 1.0583 7.9841 3.7185 -18.8911 1.9594 16.9317 1.0583 7.9841 3.7185 16.6493 -29.4798 37.9317 -13.4235 2.9867 17.2765 29.7060 -16.0539 0.2243 11.9763 -2976.6899 -1328.0764 -881.5210 41.5956 51.1716 -48.2526 23.8907 94.9107 23.8033 -657.9783 -625.9114 -341.6734 14.6932 13.3725 44.8755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 31-Jul-2023 0 Wavefunction acidity/ CONF32 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5039796 RMSD=6.592e-09 Dipole=-1.2757446,0.4260804,-0.1302384 Quadrupole=9.4242505,0.7962172,-10.2204677,-3.8975251,6.4617586,-8.277927 PG=C01 [X(B1F3H17O9)] 0 -0.5169106651 -1.1727814283 0.2888878808 0 0.7920618459 -1.0122816715 0.8932665929 0 -0.4640924042 -2.3469236817 -0.5084781093 0 -1.4650684232 -1.3616231538 1.3208385625 0 -0.8553937106 -0.0017151634 -0.485652597 0 -0.059219804 0.4572695876 -0.8280312933 0 1.1175141607 0.4708228935 2.0821244234 0 2.4496208027 -1.2259499721 -1.7749324165 0 -2.0340050573 1.4260956058 2.3427538721 0 0.6328745739 3.1455233437 0.5324589047 0 0.8768657136 2.5893162666 1.3047781861 0 1.2065796075 1.4856574864 -1.601702226 0 1.1670713801 2.1811415826 -0.9077934857 0 -0.3341703972 3.0624341336 0.5012637465 0 1.9738185395 0.9026519648 -1.4150964827 0 2.868344496 -0.6611592257 -1.0908598354 0 2.3994026977 -0.9119654163 -0.2811512139 0 1.0149714556 1.2912117343 2.5889735505 0 0.1093609086 1.2112639667 2.9509665722 0 -1.7379065634 0.8590461831 3.0764118682 0 -1.7345667585 -0.0247112926 2.6747123768 0 -2.0963223208 2.0945789034 0.542634904 0 -2.8970948059 2.2899734304 0.0488449958 0 -1.7154274049 1.2641598819 0.1387422168 0 -0.4846294156 0.1132991691 -3.414849312 0 -1.0310308406 -0.1105166018 -2.6459370699 0 0.1205666468 0.7790821374 -3.0406277398 0 1.1941566602 -2.1323531408 -2.8032341631 0 0.6664018907 -1.4255921942 -3.2221191356 0 0.6250103222 -2.4280153247 -2.0743880556 Gaussian 16 31-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5169,-1.1728,.2889;.7921,-1.0123,.8933;-.4641,-2.3469,-.5085;-1.4651,-1.3616,1.3208;-.8554,-.0017,-.4857;-.0592,.4573,-.828;1.1175,.4708,2.0821;2.4496,-1.226,-1.7749;-2.034,1.4261,2.3428;.6329,3.1455,.5325;.8769,2.5893,1.3048;1.2066,1.4857,-1.6017;1.1671,2.1811,-.9078;-.3342,3.0624,.5013;1.9738,.9027,-1.4151;2.8683,-.6612,-1.0909;2.3994,-.912,-.2812;1.015,1.2912,2.589;.1094,1.2113,2.951;-1.7379,.859,3.0764;-1.7346,-.0247,2.6747;-2.0963,2.0946,.5426;-2.8971,2.29,.0488;-1.7154,1.2642,.1387;-.4846,.1133,-3.4148;-1.031,-.1105,-2.6459;.1206,.7791,-3.0406;1.1942,-2.1324,-2.8032;.6664,-1.4256,-3.2221;.625,-2.428,-2.0744; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF32 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 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1090.9118434486 30 30 30 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) -0.0355255679 0.000000 1.450670 0.000000 1.420279 2.307397 0.000000 1.414067 2.323681 2.306333 0.000000 1.444258 2.374189 2.377739 2.341893 0.000000 2.028314 2.418083 2.851234 3.146812 0.980705 0.000000 2.930610 1.928445 4.141545 3.256862 3.272482 3.139091 0.000000 3.614207 3.148403 3.369008 4.992694 3.752881 3.166091 4.419325 0.000000 3.643364 4.004167 4.982953 3.023140 3.380481 3.859052 3.303414 6.640150 0.000000 4.475387 4.176466 5.696829 5.033615 3.627203 3.091381 3.128955 5.266346 3.653197 0.000000 4.138602 3.626023 5.427019 4.592911 3.594414 3.157650 2.269404 5.149217 3.302067 0.982535 0.000000 3.689451 3.554771 4.321454 4.877085 2.776613 1.805103 3.822094 2.987972 5.105259 2.763862 3.126404 0.000000 3.939117 3.685431 4.829443 4.944304 3.005567 2.117047 3.444888 3.742344 4.624180 1.813760 2.268546 0.983244 0.000000 4.244473 4.245630 5.504327 4.639280 3.261087 2.937602 3.364960 5.596499 2.993013 0.971109 1.528425 3.046736 2.239608 0.000000 3.662611 3.223672 4.162344 4.943503 3.112264 2.162465 3.626333 2.210614 5.518884 3.259076 3.383173 0.981516 1.594595 3.696472 0.000000 3.691262 2.893267 3.779697 5.008533 3.829800 3.144932 3.796659 0.980955 6.338720 4.703544 4.502295 2.762471 3.317607 5.162955 1.830522 0.000000 2.982927 1.993205 3.210979 4.207458 3.385864 2.866829 3.023312 1.527249 5.657430 4.499533 4.134279 2.985846 3.388013 4.886762 2.181694 0.968730 0.000000 3.702475 2.869006 5.001786 3.846596 3.824036 3.677672 0.969767 5.238129 3.061875 2.795304 1.831204 4.199558 3.611439 3.052203 4.135570 4.559377 3.874049 0.000000 3.628023 3.105538 4.995729 3.428687 3.769936 3.857169 1.522995 5.809557 2.238324 3.140797 2.279918 4.691053 4.116970 3.102353 4.757515 5.239687 4.494328 0.978550 0.000000 3.659159 3.829978 4.975166 2.843915 3.769356 4.268968 3.048402 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6.105243 5.101416 5.500838 2.833912 3.645465 4.904689 3.265893 4.152487 4.380511 6.299379 6.487061 6.653068 6.218050 4.710064 4.749219 3.932856 0.000000 3.163214 4.082011 3.145102 4.181981 2.170142 2.138125 5.225779 3.757363 5.315465 4.844851 5.151438 2.940255 3.620013 4.523064 3.401558 4.233982 4.242924 5.792690 5.862843 5.846794 5.367647 4.020483 4.062807 3.180027 0.969471 0.000000 3.911754 4.374404 4.065159 5.110699 2.844300 2.243094 5.227955 3.323647 5.834518 4.316185 4.767755 1.936280 2.758609 4.238570 2.468231 3.664174 3.958213 5.723168 6.007171 6.393629 6.062402 4.414170 4.575360 3.703318 0.974459 1.507761 0.000000 3.661932 3.883344 2.839320 4.967241 3.756522 3.489774 5.536165 1.858806 7.040226 6.268801 6.266626 3.812327 4.711652 6.343603 3.427252 2.810612 3.050060 6.389742 6.742951 7.219121 6.559533 6.315778 6.665558 5.353242 2.869730 3.010652 3.112139 0.000000 3.713666 4.137997 3.080701 5.018538 3.439700 3.131030 5.651097 2.305228 6.811177 5.915495 6.054468 3.375340 4.314545 5.916680 3.224188 3.158350 3.452013 6.424276 6.735747 7.118410 6.519182 5.847873 6.099438 4.919681 1.931374 2.223216 2.278478 0.976474 0.000000 2.909410 3.292291 1.909135 4.127128 3.256165 3.216589 5.091406 2.205411 6.437055 6.153052 6.054404 3.984782 4.785300 6.139955 3.653395 3.020208 2.943225 5.977597 6.226109 6.551251 5.822150 5.891377 6.258815 4.899771 3.080003 2.905158 3.387264 0.970855 1.524419 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1247,-1.4188,.0681;-.0168,-1.0061,-1.3184;-1.3455,-2.1337,.1939;.9495,-2.2911,.3593;-.0752,-.266,.9367;-.4111,.5431,.4958;1.5352,-.0211,-1.9016;-2.8512,.3506,-1.5123;3.299,-.4551,.8576;1.7248,2.6424,-.2707;1.9989,1.9851,-.9476;-.9882,2.1665,-.0428;-.0833,2.5099,-.2158;1.9973,2.2238,.5621;-1.3824,1.8833,-.8959;-2.1762,.7544,-2.0985;-1.4781,.0833,-2.125;2.3704,.4716,-1.909;2.9406,-.0583,-1.3159;3.5186,-1.089,.1523;2.7727,-1.7095,.1838;2.185,.7234,1.8877;2.1584,.767,2.8472;1.331,.2893,1.6046;-2.5154,.9884,2.0335;-1.8103,.3261,2.0979;-2.1076,1.6559,1.4524;-3.6749,-.5376,-.1024;-3.493,.0216,.6772;-3.0285,-1.2562,-.0122; 0.6022114 0.3901564 0.3459998 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= 660 RedAO= T EigKep= 3.36D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 738 738 738 738 738 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.51061371041 -1012.55333805321 -0.042724342801 -1012.55360370972 -0.000265656508 -1012.55401737510 -0.000413665383 -1012.55404370922 -0.000026334122 -1012.55404487214 -0.000001162916 -1012.55404498897 -0.000000116828 -1012.55404500441 -0.000000015444 -1012.55404500462 -0.000000000211 -1012.55404500483 -0.000000000206 -1012.55404500 10 1.009233486847e+03 -4.599372285176e+03 1.486708435443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. 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5.41224 5.41840 5.43389 5.43696 5.44256 5.44770 5.44852 5.45802 5.46263 5.47087 5.47686 5.51230 5.54426 5.54949 5.55297 5.55934 5.56566 5.56951 5.57986 5.59703 5.60708 5.61240 5.63977 5.66594 5.67600 5.68556 5.70592 5.71294 5.71854 5.72293 5.72626 5.73162 5.73527 5.74657 5.76867 5.77535 5.79202 5.80485 5.81721 5.83158 5.85960 5.87621 5.88898 5.89952 5.91077 5.93644 5.95380 5.96585 5.97225 5.98956 6.01698 6.05862 6.10668 6.26313 6.60370 6.63546 6.65836 6.66120 6.72791 6.75618 6.77349 6.77812 6.78557 6.79324 6.79963 6.84064 6.87087 6.89489 6.92332 6.97985 6.98677 7.02438 7.04843 7.06484 7.07555 7.09765 7.10949 7.12119 7.12429 7.13821 7.14780 7.15374 7.16848 7.18370 7.19216 7.20175 7.20638 7.22571 7.23597 7.24724 7.26303 7.27172 7.35914 7.47670 7.49828 7.51349 7.55647 7.58918 7.79690 8.18059 8.18991 14.45228 14.47606 14.48225 14.48702 14.49142 14.49199 14.49849 14.50303 14.50528 14.50892 14.51126 14.52082 14.52423 14.53523 14.53721 14.54725 14.55407 14.55645 14.56573 14.57669 14.58289 14.59297 14.62719 14.63586 14.66327 14.68884 14.72797 14.76893 14.79477 14.79646 14.79959 14.80467 14.80999 14.81945 14.82694 14.87021 15.08986 15.15650 15.17864 15.20655 15.21022 15.21391 15.21635 15.21877 15.21952 16.15351 19.47749 19.49363 19.49708 19.51023 19.52522 19.52921 19.53504 19.55609 19.59882 19.62156 19.65599 19.69483 19.74393 19.76396 19.78537 50.13953 50.14612 50.14800 50.15445 50.15688 50.16892 50.17831 50.19849 50.32223 67.11682 67.19274 67.20389 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.396062 -0.501627 -0.634670 -0.512511 -1.124301 0.552038 0.287482 0.354425 0.327515 -0.686272 0.370008 -0.868914 0.415743 0.298920 0.378061 -0.665239 0.290127 -0.638387 0.326991 -0.633089 0.295349 -0.757872 0.238422 0.523077 -0.614798 0.286337 0.318203 -0.644311 0.330391 0.292841 -1.00000 1.3104 0.0215 2.9257 3.2058 -127.0811 -107.3606 -92.8604 0.9224 7.5108 3.5002 -17.9804 1.7401 16.2403 0.9224 7.5108 3.5002 15.8827 -27.5352 35.8775 -12.8485 3.8481 16.0356 28.1977 -14.6938 -0.2782 11.5165 -2921.3624 -1313.5939 -874.7841 35.9871 47.8109 -45.4051 22.9242 90.1321 21.0035 -652.3688 -617.3272 -339.7969 15.5743 12.2605 43.1670 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 31-Jul-2023 0 Single Point acidity/ CONF32 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.554045 RMSD=3.734e-09 Dipole=-1.1677887,0.4569951,-0.1350503 Quadrupole=9.0213885,0.6201273,-9.6415158,-3.6950133,6.2049457,-7.8732791 PG=C01 [X(B1F3H17O9)] 0 -0.5169106651 -1.1727814283 0.2888878808 0 0.7920618459 -1.0122816715 0.8932665929 0 -0.4640924042 -2.3469236817 -0.5084781093 0 -1.4650684232 -1.3616231538 1.3208385625 0 -0.8553937106 -0.0017151634 -0.485652597 0 -0.059219804 0.4572695876 -0.8280312933 0 1.1175141607 0.4708228935 2.0821244234 0 2.4496208027 -1.2259499721 -1.7749324165 0 -2.0340050573 1.4260956058 2.3427538721 0 0.6328745739 3.1455233437 0.5324589047 0 0.8768657136 2.5893162666 1.3047781861 0 1.2065796075 1.4856574864 -1.601702226 0 1.1670713801 2.1811415826 -0.9077934857 0 -0.3341703972 3.0624341336 0.5012637465 0 1.9738185395 0.9026519648 -1.4150964827 0 2.868344496 -0.6611592257 -1.0908598354 0 2.3994026977 -0.9119654163 -0.2811512139 0 1.0149714556 1.2912117343 2.5889735505 0 0.1093609086 1.2112639667 2.9509665722 0 -1.7379065634 0.8590461831 3.0764118682 0 -1.7345667585 -0.0247112926 2.6747123768 0 -2.0963223208 2.0945789034 0.542634904 0 -2.8970948059 2.2899734304 0.0488449958 0 -1.7154274049 1.2641598819 0.1387422168 0 -0.4846294156 0.1132991691 -3.414849312 0 -1.0310308406 -0.1105166018 -2.6459370699 0 0.1205666468 0.7790821374 -3.0406277398 0 1.1941566602 -2.1323531408 -2.8032341631 0 0.6664018907 -1.4255921942 -3.2221191356 0 0.6250103222 -2.4280153247 -2.0743880556