Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF13 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6794,.1248,-.4774;-1.5141,1.1971,.4237;-3.0432,.002,-.7913;-.9937,.4699,-1.6807;-1.152,-1.0672,.1297;-1.4106,-1.8562,-.3569;.1635,1.734,1.5904;1.3063,.2427,2.6787;1.6797,-1.3563,1.3437;1.0131,-1.2296,-2.9881;.3274,-.6866,-2.5819;2.2739,.9518,-.5085;1.5681,1.1317,-1.1381;1.6636,-1.3275,-2.2879;2.1211,.0185,-.2478;1.4233,-.6691,3.0227;.5242,-.9839,3.1555;1.0882,1.8094,1.8523;1.5684,1.6011,1.024;1.6333,-1.5889,.3945;.6881,-1.4649,.1947; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141449/Gau-4462.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141449/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF13 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 4 5 5 7 8 8 9 9 10 10 12 12 12 15 16 18 20 2 3 4 5 11 6 21 18 16 18 16 20 11 14 13 15 19 20 17 19 21 1.4104 1.4048 1.4273 1.4379 1.9736 0.9623 1.8837 0.964 0.9815 1.7847 1.8322 0.9784 0.9643 0.9608 0.9627 0.9811 1.8077 1.7983 0.9618 0.9799 0.974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 11 13 13 15 8 8 9 7 7 8 9 9 15 1 1 1 1 1 1 4 5 5 5 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 11 6 21 21 14 15 19 19 9 17 17 8 19 19 15 21 21 108.8432 107.3674 108.5128 107.4044 112.2096 112.3452 124.3948 111.5664 123.2202 96.1334 103.4002 103.7358 101.608 93.1868 92.5174 103.9541 97.733 100.0414 102.9322 98.3302 96.9598 102.4018 94.3709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 16 16 4 12 12 5 16 16 4 12 12 5 8 9 11 15 19 21 8 9 11 15 19 21 18 20 10 20 18 20 18 20 10 20 18 20 3 2 9 1 1 7 3 2 9 1 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.4957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.3109 177.5363 173.5237 171.9153 171.4446 185.7572 180.53 182.3468 186.4438 173.799 172.9922 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 13 13 15 15 13 13 19 19 9 9 17 17 8 8 17 17 1 1 1 1 1 1 1 1 1 4 5 5 5 5 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 4 4 4 5 5 5 5 5 5 10 20 20 20 20 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 11 11 11 6 21 6 21 6 21 14 9 15 9 15 7 8 7 8 9 21 9 21 7 19 7 19 15 21 15 21 128.494 -114.5901 9.2684 167.5596 -79.1012 47.254 160.5932 -73.8868 39.4524 -58.3486 102.4167 5.0395 -134.0438 128.579 22.8371 123.6691 -81.1603 19.6717 -128.5327 -25.8623 -27.1133 75.5571 81.9294 -22.3032 -15.5457 -119.7783 22.4645 -72.2087 126.3995 31.7263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 296 A 286 A 448 296 652.6604314051 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.23D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00276 0.00326 0.00501 0.00610 0.00658 0.00788 0.01008 0.01273 0.01520 0.01525 0.01915 0.02325 0.02798 0.03584 0.03925 0.04094 0.04322 0.04698 0.05042 0.05504 0.05862 0.06447 0.06498 0.06625 0.07183 0.07371 0.08229 0.08574 0.08957 0.10345 0.10987 0.11394 0.12705 0.14288 0.15616 0.16435 0.18151 0.19482 0.28609 0.31292 0.39208 0.41144 0.43469 0.48898 0.49488 0.50307 0.50711 0.52947 0.53683 0.54788 0.54892 0.55050 0.55512 0.56211 0.72301 1.38524 -9.33692355e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.68952 2.67623 2.74070 2.71234 3.68965 1.82253 3.43567 1.83378 1.85984 3.40358 3.47912 1.85212 1.83278 1.82971 1.83202 1.85451 3.49050 3.51192 1.82357 1.85460 1.85481 1.90345 1.87263 1.89725 1.86216 1.97086 1.95448 1.98118 1.94151 2.04255 1.75832 1.79832 1.78991 1.68685 1.61034 1.61950 1.83711 1.90062 1.85007 1.78926 1.68449 1.66001 1.82177 1.65937 3.08289 2.95641 2.94489 2.93260 2.92277 3.16649 3.35600 3.06268 3.18952 3.25603 3.01909 3.23107 2.41975 -1.82539 0.33927 2.94981 -1.32600 0.83510 2.84248 -1.26746 0.73992 -1.11437 1.63557 -0.04667 -2.55938 2.04157 0.36832 2.22512 -1.42051 0.43629 -2.24546 -0.42185 -0.56625 1.25737 1.12521 -0.68801 -0.77776 -2.59097 0.69076 -0.96889 2.53725 0.87760 0.00008 -0.00002 0.00004 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00011 0.00001 -0.00003 -0.00018 -0.00078 -0.00001 -0.00004 0.00001 0.00001 -0.00010 0.00028 -0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00059 -0.00035 -0.00001 0.00001 -0.00002 -0.00008 -0.00000 -0.00003 0.00000 0.00010 0.00000 0.00001 0.00022 -0.00004 -0.00004 -0.00002 0.00003 0.00008 0.00001 -0.00044 -0.00003 -0.00011 -0.00026 -0.00003 -0.00001 -0.00016 0.00001 -0.00005 0.00018 0.00026 0.00029 0.00047 -0.00001 -0.00015 -0.00037 0.00022 0.00029 0.00003 0.00000 -0.00001 -0.00039 -0.00048 -0.00035 0.00012 0.00020 0.00017 0.00025 0.00010 0.00018 0.00022 -0.00027 -0.00006 -0.00003 0.00018 0.00056 0.00030 0.00053 0.00027 0.00006 0.00008 0.00014 0.00015 0.00007 0.00009 0.00029 0.00032 -0.00037 -0.00032 -0.00053 -0.00049 0.00007 -0.00006 0.00007 0.00002 0.00009 -0.00000 0.00014 -0.00001 0.00002 -0.00014 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00010 0.00018 0.00002 0.00004 0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00005 -0.00004 -0.00008 -0.00000 -0.00004 0.00006 0.00001 -0.00003 -0.00006 -0.00006 0.00033 -0.00004 0.00040 0.00011 -0.00005 -0.00010 -0.00003 0.00004 -0.00001 -0.00037 -0.00003 0.00018 -0.00005 0.00013 -0.00003 0.00009 0.00003 -0.00020 0.00002 0.00032 0.00007 -0.00004 -0.00009 -0.00003 0.00014 0.00018 0.00012 0.00017 0.00008 0.00013 0.00031 -0.00019 -0.00015 -0.00018 -0.00014 -0.00022 -0.00010 -0.00020 -0.00008 0.00022 0.00025 0.00015 0.00018 0.00015 0.00026 -0.00032 -0.00022 -0.00022 -0.00020 -0.00011 -0.00009 0.00018 -0.00005 0.00004 -0.00016 -0.00069 -0.00002 0.00010 0.00000 0.00003 -0.00025 0.00027 -0.00003 0.00001 -0.00000 -0.00000 0.00002 -0.00069 -0.00017 0.00001 0.00005 0.00001 -0.00011 -0.00004 0.00000 0.00002 0.00015 -0.00003 -0.00006 0.00021 -0.00009 0.00002 -0.00001 0.00000 0.00002 -0.00005 -0.00010 -0.00007 0.00029 -0.00015 -0.00008 -0.00011 -0.00019 0.00005 -0.00006 -0.00019 0.00024 0.00047 0.00041 0.00011 -0.00018 -0.00028 0.00025 0.00009 0.00005 0.00032 0.00006 -0.00043 -0.00057 -0.00038 0.00025 0.00038 0.00030 0.00042 0.00018 0.00031 0.00053 -0.00046 -0.00020 -0.00021 0.00004 0.00034 0.00020 0.00033 0.00019 0.00028 0.00033 0.00029 0.00033 0.00022 0.00035 -0.00003 0.00010 -0.00059 -0.00053 -0.00064 -0.00058 2.68970 2.67618 2.74074 2.71218 3.68895 1.82251 3.43577 1.83378 1.85988 3.40333 3.47938 1.85209 1.83279 1.82971 1.83202 1.85453 3.48981 3.51175 1.82357 1.85465 1.85482 1.90333 1.87258 1.89725 1.86219 1.97101 1.95445 1.98112 1.94173 2.04247 1.75834 1.79831 1.78992 1.68686 1.61029 1.61940 1.83704 1.90091 1.84992 1.78918 1.68438 1.65981 1.82182 1.65931 3.08270 2.95665 2.94536 2.93302 2.92288 3.16632 3.35572 3.06293 3.18961 3.25607 3.01941 3.23113 2.41932 -1.82596 0.33889 2.95006 -1.32561 0.83540 2.84291 -1.26728 0.74023 -1.11383 1.63511 -0.04687 -2.55959 2.04161 0.36866 2.22531 -1.42018 0.43648 -2.24518 -0.42152 -0.56596 1.25770 1.12542 -0.68766 -0.77779 -2.59087 0.69017 -0.96942 2.53661 0.87702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.000805 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.597464e-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 1 1 1 1 4 5 5 7 8 8 9 9 10 10 12 12 12 15 16 18 20 2 3 4 5 11 6 21 18 16 18 16 20 11 14 13 15 19 20 17 19 21 1.4232 1.4162 1.4503 1.4353 1.9525 0.9644 1.8181 0.9704 0.9842 1.8011 1.8411 0.9801 0.9699 0.9682 0.9695 0.9814 1.8471 1.8584 0.965 0.9814 0.9815 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 2 3 3 4 1 1 1 6 11 13 13 15 8 8 9 7 7 8 9 9 15 1 1 1 1 1 1 4 5 5 5 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 11 6 21 21 14 15 19 19 9 17 17 8 19 19 15 21 21 109.0595 107.2937 108.7046 106.6942 112.9221 111.9837 113.5135 111.2405 117.0297 100.7445 103.036 102.5544 96.6492 92.2655 92.7904 105.2588 108.8975 106.0013 102.5173 96.514 95.1113 104.3798 95.0748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 16 16 4 12 12 5 16 16 4 12 12 8 9 11 15 19 21 8 9 11 15 19 18 20 10 20 18 20 18 20 10 20 18 3 2 9 1 1 7 3 2 9 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.6367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.3899 168.7297 168.0258 167.4621 181.4267 192.2848 175.4785 182.7462 186.5566 172.9813 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 13 13 15 15 13 13 19 19 9 9 17 17 8 8 17 1 1 1 1 1 1 1 1 1 4 5 5 5 5 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 4 4 4 5 5 5 5 5 5 10 20 20 20 20 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 11 11 11 6 21 6 21 6 21 14 9 15 9 15 7 8 7 8 9 21 9 21 7 19 7 19 15 21 15 138.6413 -104.5872 19.4389 169.0117 -75.974 47.8478 162.8621 -72.6203 42.394 -63.8485 93.711 -2.674 -146.6416 116.9734 21.103 127.4898 -81.3892 24.9976 -128.6555 -24.1702 -32.4435 72.0418 64.4696 -39.42 -44.5622 -148.4518 39.5778 -55.5131 145.3736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0208671181 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6794,.1248,-.4774;-1.5141,1.1971,.4237;-3.0432,.002,-.7913;-.9937,.4699,-1.6807;-1.152,-1.0672,.1297;-1.4106,-1.8562,-.3569;.1635,1.734,1.5904;1.3063,.2427,2.6787;1.6797,-1.3563,1.3437;1.0131,-1.2296,-2.9881;.3274,-.6866,-2.5819;2.2739,.9518,-.5085;1.5681,1.1317,-1.1381;1.6636,-1.3275,-2.2878;2.1211,.0185,-.2478;1.4233,-.6691,3.0227;.5242,-.9839,3.1555;1.0882,1.8094,1.8523;1.5684,1.6011,1.024;1.6333,-1.5888,.3945;.6881,-1.4649,.1947; 0.000000 1.410419 0.000000 1.404795 2.289673 0.000000 1.427282 2.286527 2.282555 0.000000 1.437896 2.311859 2.359675 2.380163 0.000000 2.002729 3.153192 2.511379 2.708626 0.962343 0.000000 3.203344 2.112691 4.353675 3.692827 3.422074 4.377049 0.000000 4.346199 3.735038 5.569287 4.934170 3.775790 4.582753 2.171269 0.000000 4.098010 4.191256 5.358082 4.430466 3.094519 3.562566 3.451026 2.116230 0.000000 3.922696 4.890431 4.774519 2.936813 3.799329 3.631820 5.519749 5.862318 4.384661 0.000000 3.019080 3.996712 3.878343 1.973625 3.112337 3.056040 4.826445 5.431044 4.205682 0.964325 0.000000 4.038971 3.908686 5.408587 3.504754 4.027459 4.634970 3.077518 3.405510 3.018465 3.535063 3.282088 0.000000 3.463678 3.455969 4.760322 2.701046 3.720468 4.290762 3.127384 3.927700 3.515951 3.050690 2.632583 0.962668 0.000000 4.069706 4.880987 5.114780 3.265047 3.720221 3.668616 5.163705 5.221100 3.631704 0.960815 1.510808 2.955281 2.716402 0.000000 3.808893 3.880012 5.192792 3.458169 3.469046 3.999851 3.186546 3.046044 2.148847 3.208580 3.026987 0.981058 1.528956 2.486535 0.000000 4.744208 4.343431 5.911528 5.409333 3.893580 4.567444 3.068097 0.981504 1.832240 6.050842 5.710798 3.977500 4.536089 5.356619 3.414047 0.000000 4.391265 4.046523 5.410713 5.273173 3.460066 4.103788 3.157014 1.530902 2.180912 6.167936 5.748498 4.498168 4.899049 5.571911 3.890626 0.961786 0.000000 3.990618 3.031082 5.227162 4.314022 4.032452 4.955887 0.964038 1.784676 3.260417 5.715897 5.145066 2.777606 3.103596 5.226139 2.947008 2.761335 3.133545 0.000000 3.870666 3.166285 5.207591 3.893516 3.914113 4.768012 1.520668 2.156856 2.976690 4.941499 4.447066 1.807710 2.212434 4.421987 2.104154 3.028139 3.509432 0.979913 0.000000 3.830222 4.203383 5.079989 3.930102 2.846073 3.146617 3.825147 2.946056 0.978417 3.457693 3.373157 2.771401 3.123203 2.695182 1.798289 2.792453 3.036317 3.737742 3.252103 0.000000 2.929768 3.462372 4.128692 3.176254 1.883672 2.204923 3.529259 3.077062 1.521642 3.208014 2.906093 2.974831 3.048458 2.670877 2.109401 3.028442 3.004069 3.691706 3.295876 0.974036 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5335,-.8746,-.0813;-.7369,-1.7314,.7064;-2.7405,-1.5271,-.3829;-1.8521,.2647,.7172;-.795,-.5239,-1.2642;-1.3581,-.1019,-1.9206;1.3066,-1.5809,1.2211;2.806,-1.0412,-.2536;2.0714,.6414,-1.306;-1.3944,3.0455,-.1088;-1.5807,2.1353,.1494;1.3395,1.484,1.4986;.4049,1.3749,1.7018;-.4466,3.0429,-.2659;1.3614,1.5268,.5187;3.0812,-.8825,-1.1823;2.5081,-1.4595,-1.6958;2.1585,-1.1685,1.4046;1.9222,-.2268,1.5374;1.3705,1.3229,-1.268;.5569,.7876,-1.2857; 0.8937510 0.6467483 0.5127181 -24.63371 -24.63315 -24.62993 -19.12113 -19.12066 -19.12036 -19.11935 -19.11190 -19.10555 -6.83842 -1.18980 -1.14518 -1.14267 -1.02328 -1.01168 -1.00972 -1.00673 -0.99643 -0.98932 -0.56519 -0.53195 -0.53088 -0.52510 -0.52302 -0.51860 -0.51413 -0.49232 -0.48669 -0.42798 -0.41655 -0.41087 -0.40774 -0.40460 -0.40081 -0.39822 -0.39398 -0.37720 -0.37539 -0.35978 -0.34533 -0.32380 -0.32130 -0.31930 -0.31641 -0.31282 -0.30748 -0.00430 0.02706 0.02805 0.03121 0.07553 0.07730 0.08561 0.09552 0.09845 0.13509 0.13625 0.14262 0.14468 0.15123 0.15791 0.16585 0.16831 0.17657 0.18906 0.19279 0.19757 0.20397 0.21414 0.21905 0.22948 0.23677 0.24055 0.24619 0.25092 0.25987 0.26829 0.27034 0.27470 0.27745 0.28005 0.28870 0.29591 0.30066 0.30576 0.30736 0.33144 0.33445 0.35121 0.36296 0.36726 0.39439 0.40708 0.42500 0.43376 0.43584 0.46504 0.47441 0.49048 0.51798 0.53673 0.54357 0.55239 0.56311 0.57396 0.57849 0.58058 0.59383 0.59900 0.62670 0.62939 0.64391 0.65600 0.66463 0.69328 0.76514 0.94196 0.95622 0.96491 0.96995 0.98693 0.99501 1.00910 1.01366 1.02001 1.02580 1.04688 1.05195 1.06132 1.06584 1.09046 1.09772 1.11045 1.12703 1.15673 1.18735 1.22625 1.25833 1.26466 1.27188 1.28953 1.29784 1.30829 1.32602 1.33106 1.34643 1.35552 1.36550 1.37312 1.37955 1.39299 1.39811 1.40422 1.42628 1.44432 1.44998 1.45486 1.46068 1.48071 1.48683 1.49486 1.51563 1.53148 1.54972 1.55306 1.60590 1.62300 1.63990 1.66849 1.69526 1.70806 1.73163 1.75548 1.78706 1.79757 1.81959 1.99704 2.01206 2.04354 2.06045 2.07860 2.10706 2.14019 2.15702 2.20104 2.26529 2.27366 2.30744 2.31750 2.36863 2.39383 2.41343 2.48479 2.51254 2.61911 2.66354 2.67885 2.69347 2.71050 2.73644 2.74886 2.77773 2.79500 2.80856 3.07794 3.08715 3.11047 3.11512 3.13183 3.13305 3.13761 3.14235 3.15280 3.16319 3.16982 3.21586 3.24176 3.32571 3.32958 3.35058 3.36966 3.38477 3.53041 3.68090 3.69733 3.71835 3.75333 3.78756 3.78956 3.80767 3.81811 3.82949 3.84537 3.84985 3.87765 3.89101 3.91227 3.91644 3.92781 3.93415 3.95651 3.96704 3.99084 4.11832 4.23945 4.25689 4.37418 4.66310 4.66878 4.95197 5.01769 5.02931 5.04386 5.08294 5.08829 5.31655 5.34523 5.36093 5.40990 5.45241 5.47067 5.57665 5.64485 5.67420 5.69711 5.71253 5.76045 6.30739 6.32930 6.34101 6.40299 6.42956 6.44492 6.45819 6.60872 6.63470 14.58241 49.88707 49.90065 49.91211 49.93372 49.94276 49.97416 66.83562 66.85035 66.85791 1-A. 0.8737 -0.6871 -2.3230 2.5753 -102.7455 -89.3832 -69.5280 -1.5797 -0.5277 3.5294 -15.5266 -2.1643 17.6909 -1.5797 -0.5277 3.5294 -39.4288 -56.9880 -13.1042 31.2433 11.0706 -2.4815 -27.3366 -9.3746 -5.4030 7.8640 -1727.8465 -1118.3211 -467.1687 38.8590 28.6241 78.6935 7.2229 -17.8644 19.6589 -502.2501 -355.8287 -263.7808 4.3652 -32.8792 -12.5695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5815,.2281,-.6102;-1.5309,1.1487,.474;-2.8683,.2778,-1.1994;-.6449,.6935,-1.615;-1.2404,-1.0777,-.1215;-1.4267,-1.7569,-.7804;-.0261,1.5464,1.6202;1.4587,.1989,2.6827;1.6694,-1.3602,1.2477;1.0097,-1.4544,-2.6695;.3961,-.7413,-2.4335;2.0421,1.0618,-.5725;1.2216,1.1979,-1.0707;1.4519,-1.6486,-1.8303;1.9849,.1146,-.3221;1.8543,-.6641,2.942;1.2037,-1.0776,3.5225;.8866,1.7177,1.9018;1.3906,1.6102,1.0666;1.4812,-1.56,.3068;.5171,-1.402,.2121; 0.000000 1.423234 0.000000 1.416201 2.312488 0.000000 1.450315 2.314351 2.299801 0.000000 1.435311 2.322910 2.376788 2.392078 0.000000 1.998314 3.166571 2.528623 2.704135 0.964439 0.000000 3.021840 1.932937 4.199717 3.402439 3.375466 4.316954 0.000000 4.481810 3.836430 5.813798 4.810380 4.096197 4.913638 2.269186 0.000000 4.067193 4.139422 5.409392 4.215210 3.228201 3.722333 3.385475 2.129457 0.000000 3.712863 4.807507 4.494439 2.909077 3.420051 3.097757 5.336514 5.619682 3.973416 0.000000 2.859209 3.967271 3.635639 1.952476 2.852489 2.662171 4.673755 5.309308 3.944020 0.969863 0.000000 3.718386 3.724107 5.011910 2.905500 3.944026 4.474432 3.052905 3.417819 3.052555 3.434222 3.069724 0.000000 3.001625 3.156706 4.194088 2.008578 3.484354 3.978547 2.986468 3.891302 3.481280 3.104131 2.509796 0.969466 0.000000 3.769874 4.693821 4.772108 3.150890 3.239507 3.066007 4.929308 4.876537 3.099093 0.968241 1.517155 3.045696 2.955103 0.000000 3.579772 3.750199 4.934548 2.987017 3.444480 3.918116 3.141093 3.051697 2.176899 2.987127 2.777545 0.981365 1.522021 2.380682 0.000000 5.021820 4.564764 6.351518 5.371710 4.374207 5.080872 3.188963 0.984187 1.841070 5.729461 5.570333 3.919983 4.468726 4.889392 3.358284 0.000000 5.151743 4.661242 6.380765 5.739960 4.387749 5.088686 3.466410 1.549105 2.339134 6.206442 6.019892 4.695639 5.125959 5.388882 4.100310 0.964989 0.000000 3.823631 2.864700 5.078389 3.970127 4.053667 4.961690 0.970395 1.801098 3.242559 5.565379 5.008166 2.808480 3.036096 5.057656 2.953259 2.773429 3.246682 0.000000 3.681675 3.016496 5.004813 3.489135 3.944403 4.762939 1.522385 2.146669 2.988907 4.847088 4.332271 1.847093 2.183187 4.360608 2.125593 2.984105 3.645608 0.981413 0.000000 3.663079 4.054392 4.956247 3.645784 2.797018 3.110700 3.694148 2.956260 0.980100 3.015233 3.058928 2.821656 3.093742 2.139128 1.858426 2.808256 3.263513 3.693407 3.261233 0.000000 2.781606 3.281630 4.034236 3.013202 1.818081 2.211186 3.312190 3.090871 1.549775 2.923823 2.729545 3.001871 2.983511 2.259647 2.177117 3.128099 3.396364 3.567087 3.250556 0.981525 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.541,-.7683,-.2233;-.7387,-1.8748,.1734;-2.8675,-1.2136,-.4418;-1.5897,.1523,.8964;-.954,-.1678,-1.3873;-1.5515,.4744,-1.7882;1.1357,-1.8691,.6456;2.9372,-.9043,-.3407;2.0715,.9068,-1.0514;-1.1654,2.9128,.0829;-1.4324,2.0263,.3716;1.0469,.9459,1.8238;.1145,.6804,1.8189;-.2592,2.777,-.2299;1.1839,1.2609,.9045;3.4004,-.367,-1.0229;3.3511,-.8883,-1.8334;1.98,-1.5804,1.027;1.7456,-.7192,1.4352;1.2731,1.4643,-.9406;.5245,.8587,-1.131; 0.9781339 0.6561005 0.5313094 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 1.96D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 3.43739892e-01 -2.70322496e-01 -9.13953709e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.003607188 -0.004026715 0.002642151 0.002891305 0.007172481 0.006958041 -0.010010332 -0.001103121 -0.002875944 0.005700190 0.000500972 -0.007488378 0.003422603 -0.002826784 0.001545427 -0.001203403 -0.000947295 -0.001104061 -0.005626036 -0.000324586 -0.001519463 0.000164334 0.002813311 -0.000677988 0.000522807 -0.000193931 0.001894007 0.000146032 -0.001726589 -0.004065100 -0.005264000 0.003691998 0.002664524 0.002351985 0.001953857 0.000836510 -0.002505377 0.001207643 -0.002964851 0.003804236 -0.000893678 0.003358049 -0.000035138 -0.003482181 0.000636259 0.003108160 -0.001009673 0.000780302 -0.003291726 -0.002029120 0.001608518 0.001859539 0.001165744 0.002522211 0.001796860 -0.000367862 -0.002097538 0.003180623 -0.000476491 -0.001712341 -0.004619850 0.000902019 -0.000940336 0.010010332 0.003168977 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.143946014541 -783.143946923666 -0.000000909125 -783.143946917196 0.000000006469 -783.143946938018 -0.000000020822 -783.143946938148 -0.000000000130 -783.143946938164 -0.000000000015 -783.143946938 6 7.806406973014e+02 -3.199956398173e+03 9.722584901794e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20977S Wed Jun 28 09:21:49 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.048650 -0.497339 -0.469186 -0.504721 -0.861677 0.320772 0.325527 0.409458 0.403348 -0.675713 0.348664 -0.699431 0.304528 0.319268 0.375160 -0.719259 0.307662 -0.720776 0.388985 -0.797313 0.393393 -1.00000 -24.64028 -24.64012 -24.63334 -19.12119 -19.11789 -19.11784 -19.11698 -19.11181 -19.11130 -6.84810 -1.19091 -1.14952 -1.14509 -1.01954 -1.00846 -1.00687 -1.00259 -0.99811 -0.98910 -0.56966 -0.53390 -0.53171 -0.52518 -0.52125 -0.51683 -0.51187 -0.49395 -0.48769 -0.43417 -0.42173 -0.41228 -0.41030 -0.40663 -0.39817 -0.39416 -0.39037 -0.37987 -0.37520 -0.36394 -0.35111 -0.32296 -0.32098 -0.31768 -0.31535 -0.31375 -0.30835 -0.00197 0.02645 0.03149 0.03379 0.07074 0.08371 0.08916 0.09990 0.10729 0.13359 0.14026 0.14043 0.14974 0.15392 0.15966 0.16350 0.17735 0.18100 0.18569 0.19475 0.19978 0.21093 0.21699 0.22973 0.23353 0.23854 0.24042 0.24576 0.24774 0.25514 0.26308 0.27067 0.27410 0.28112 0.28269 0.28734 0.29704 0.30057 0.30349 0.30836 0.32786 0.34787 0.35296 0.36482 0.37368 0.39683 0.40815 0.41372 0.43212 0.44768 0.46783 0.48485 0.50313 0.50466 0.52543 0.54327 0.54699 0.55454 0.55937 0.57350 0.57928 0.59259 0.60122 0.60669 0.61889 0.64126 0.65382 0.67805 0.69807 0.75980 0.95124 0.95268 0.96879 0.97235 0.98875 1.00258 1.00995 1.02164 1.03662 1.04256 1.04567 1.05313 1.06963 1.07309 1.08673 1.10050 1.11521 1.14396 1.16295 1.18035 1.23298 1.24851 1.25977 1.27386 1.28474 1.29247 1.30965 1.32596 1.34245 1.35158 1.35832 1.36969 1.37594 1.38441 1.39238 1.40296 1.41369 1.42787 1.43375 1.44324 1.45844 1.46308 1.48935 1.49420 1.51697 1.53251 1.53733 1.55923 1.58661 1.61758 1.62347 1.67730 1.68879 1.70750 1.72033 1.75163 1.77557 1.78938 1.80389 1.82472 1.99487 2.01963 2.03825 2.06337 2.11298 2.12171 2.16560 2.20812 2.22019 2.24770 2.27143 2.31339 2.33317 2.34976 2.37851 2.42422 2.46997 2.53570 2.59257 2.64948 2.67834 2.69724 2.71911 2.73732 2.74435 2.75939 2.81751 2.83654 3.08159 3.08652 3.09874 3.11166 3.12213 3.13254 3.14298 3.14787 3.15493 3.15718 3.16430 3.20622 3.23922 3.31566 3.32736 3.35341 3.36800 3.39791 3.52386 3.67352 3.69140 3.71495 3.74853 3.78773 3.80005 3.80570 3.81466 3.83552 3.84618 3.85241 3.87248 3.88543 3.90736 3.91303 3.92717 3.93650 3.95137 3.96939 4.00552 4.09914 4.21408 4.23304 4.35610 4.65066 4.66059 4.97445 5.01979 5.02357 5.05013 5.08445 5.09828 5.30317 5.35998 5.36605 5.42049 5.46594 5.47507 5.56675 5.63491 5.66759 5.69320 5.72041 5.76001 6.31470 6.32817 6.34354 6.41363 6.43745 6.45602 6.48138 6.62814 6.63191 14.55405 49.87890 49.89125 49.91528 49.93233 49.94251 49.97090 66.83342 66.84896 66.86075 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.033859 -0.494771 -0.446756 -0.514380 -0.853804 0.327009 0.328664 0.408228 0.445753 -0.679860 0.335368 -0.686459 0.314636 0.339093 0.351640 -0.740198 0.315833 -0.714236 0.365963 -0.857736 0.422152 -1.00000 6.48060461e-01 -5.15946111e-01 -1.44045044e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6472 -1.3114 -3.6613 4.2235 -94.0392 -90.9304 -68.8589 -4.2742 -6.4332 0.7528 -9.4297 -6.3209 15.7506 -4.2742 -6.4332 0.7528 -24.1521 -53.5597 -22.6957 22.0301 5.1317 -16.9964 -7.6004 -10.6753 -12.2183 19.6982 -1707.8404 -1058.3993 -450.3484 -40.0288 -35.6398 86.2308 6.2645 -54.5794 -7.4641 -441.4498 -279.7044 -239.8384 31.3685 -27.7981 -26.6805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.1439469 6.386E-9 2.049E-5 -8.539633,6.6405767,1.8990562,3.694442,-3.6943301,-7.0610097 C01 [X(B1F3H11O6)] -0.3896251 -0.9515004 1.3053427 -0.000041961 -0.000081619 -0.000024234 0.000004024 0.000049414 0.000059908 0.000007622 0.000008537 0.000023612 0.000019247 -0.000006327 -0.000030701 -0.000008562 0.000007197 -0.000014481 0.000002001 -0.000003814 0.000015554 -0.000005758 0.000000425 -0.000016296 -0.000004545 0.000040598 0.000003289 0.000005852 -0.000001513 -0.000017287 -0.000005482 -0.000012619 -0.000001678 -0.000012311 0.000005399 0.000008246 0.000011700 0.000015622 -0.000007472 -0.000016035 0.000002335 -0.000007082 -0.000008302 -0.000011346 0.000000090 -0.000007777 -0.000008509 0.000010266 0.000022384 -0.000012221 -0.000023401 0.000000486 0.000015288 0.000017617 0.000006848 0.000010219 0.000026573 0.000013152 -0.000015809 -0.000037463 0.000016426 -0.000001559 0.000009261 0.000000992 0.000000301 0.000005679 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5815,.2281,-.6102;-1.5309,1.1487,.474;-2.8683,.2778,-1.1994;-.6449,.6935,-1.615;-1.2404,-1.0777,-.1215;-1.4267,-1.7569,-.7804;-.0261,1.5464,1.6202;1.4587,.1989,2.6827;1.6694,-1.3602,1.2477;1.0097,-1.4544,-2.6695;.3961,-.7413,-2.4335;2.0421,1.0618,-.5725;1.2216,1.1979,-1.0707;1.4519,-1.6486,-1.8303;1.9849,.1146,-.3221;1.8543,-.6641,2.942;1.2037,-1.0776,3.5225;.8866,1.7177,1.9018;1.3906,1.6102,1.0666;1.4812,-1.56,.3068;.5171,-1.402,.2121; Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF13 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5815,.2281,-.6102;-1.5309,1.1487,.474;-2.8683,.2778,-1.1994;-.6449,.6935,-1.615;-1.2404,-1.0777,-.1215;-1.4267,-1.7569,-.7804;-.0261,1.5464,1.6202;1.4587,.1989,2.6827;1.6694,-1.3602,1.2477;1.0097,-1.4544,-2.6695;.3961,-.7413,-2.4335;2.0421,1.0618,-.5725;1.2216,1.1979,-1.0707;1.4519,-1.6486,-1.8303;1.9849,.1146,-.3221;1.8543,-.6641,2.942;1.2037,-1.0776,3.5225;.8866,1.7177,1.9018;1.3906,1.6102,1.0666;1.4812,-1.56,.3068;.5171,-1.402,.2121; Optimization acidity/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF13/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 1 1 1 1 4 5 5 7 8 8 9 9 10 10 12 12 12 15 16 18 20 2 3 4 5 11 6 21 18 16 18 16 20 11 14 13 15 19 20 17 19 21 1.4232 1.4162 1.4503 1.4353 1.9525 0.9644 1.8181 0.9704 0.9842 1.8011 1.8411 0.9801 0.9699 0.9682 0.9695 0.9814 1.8471 1.8584 0.965 0.9814 0.9815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 11 13 13 15 8 8 9 7 7 8 9 9 15 1 1 1 1 1 1 4 5 5 5 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 11 6 21 21 14 15 19 19 9 17 17 8 19 19 15 21 21 109.0595 107.2937 108.7046 106.6942 112.9221 111.9837 113.5135 111.2405 117.0297 100.7445 103.036 102.5544 96.6492 92.2655 92.7904 105.2588 108.8975 106.0013 102.5173 96.514 95.1113 104.3798 95.0748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 16 16 4 12 12 5 16 16 4 12 12 5 8 9 11 15 19 21 8 9 11 15 19 21 18 20 10 20 18 20 18 20 10 20 18 20 3 2 9 1 1 7 3 2 9 1 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.6367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.3899 168.7297 168.0258 167.4621 181.4267 192.2848 175.4785 182.7462 186.5566 172.9813 185.1269 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 13 13 15 15 13 13 19 19 9 9 17 17 8 8 17 17 1 1 1 1 1 1 1 1 1 4 5 5 5 5 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 4 4 4 5 5 5 5 5 5 10 20 20 20 20 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 11 11 11 6 21 6 21 6 21 14 9 15 9 15 7 8 7 8 9 21 9 21 7 19 7 19 15 21 15 21 138.6413 -104.5872 19.4389 169.0117 -75.974 47.8478 162.8621 -72.6203 42.394 -63.8485 93.711 -2.674 -146.6416 116.9734 21.103 127.4898 -81.3892 24.9976 -128.6555 -24.1702 -32.4435 72.0418 64.4696 -39.42 -44.5622 -148.4518 39.5778 -55.5131 145.3736 50.2828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00086 0.00137 0.00215 0.00281 0.00352 0.00359 0.00427 0.00556 0.00661 0.00736 0.00862 0.00897 0.00933 0.01041 0.01137 0.01203 0.01275 0.01330 0.01474 0.01657 0.01717 0.01839 0.02000 0.02101 0.02268 0.02808 0.03599 0.05362 0.05966 0.06589 0.06675 0.07463 0.07957 0.08685 0.09607 0.11394 0.13677 0.14848 0.18015 0.20647 0.24339 0.25660 0.30085 0.37415 0.40272 0.43626 0.44730 0.45626 0.46283 0.46405 0.50058 0.50547 0.51101 0.51786 0.52712 0.52946 0.86301 Angle between quadratic step and forces= 75.63 degrees. 1 2 3 0.00120424 0.00000175 0.00000000 0.00000108 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.68952 2.67623 2.74070 2.71234 3.68965 1.82253 3.43567 1.83378 1.85984 3.40358 3.47912 1.85212 1.83278 1.82971 1.83202 1.85451 3.49050 3.51192 1.82357 1.85460 1.85481 1.90345 1.87263 1.89725 1.86216 1.97086 1.95448 1.98118 1.94151 2.04255 1.75832 1.79832 1.78991 1.68685 1.61034 1.61950 1.83711 1.90062 1.85007 1.78926 1.68449 1.66001 1.82177 1.65937 3.08289 2.95641 2.94489 2.93260 2.92277 3.16649 3.35600 3.06268 3.18952 3.25603 3.01909 3.23107 2.41975 -1.82539 0.33927 2.94981 -1.32600 0.83510 2.84248 -1.26746 0.73992 -1.11437 1.63557 -0.04667 -2.55938 2.04157 0.36832 2.22512 -1.42051 0.43629 -2.24546 -0.42185 -0.56625 1.25737 1.12521 -0.68801 -0.77776 -2.59097 0.69076 -0.96889 2.53725 0.87760 0.00008 -0.00002 0.00004 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 -0.00014 0.00021 -0.00017 -0.00209 -0.00002 0.00086 0.00004 0.00009 -0.00072 -0.00020 -0.00002 0.00005 -0.00003 0.00001 0.00007 -0.00095 -0.00052 0.00002 0.00011 -0.00003 -0.00017 -0.00003 -0.00003 0.00003 0.00027 -0.00007 0.00014 0.00015 -0.00053 0.00041 0.00001 0.00005 0.00018 -0.00006 0.00096 -0.00001 0.00266 -0.00073 -0.00019 -0.00023 0.00015 -0.00002 0.00024 -0.00077 0.00041 0.00131 0.00081 -0.00016 -0.00055 0.00022 -0.00080 -0.00063 -0.00022 0.00064 0.00007 -0.00194 -0.00215 -0.00184 0.00153 0.00182 0.00160 0.00189 0.00143 0.00172 0.00078 -0.00104 -0.00117 -0.00080 -0.00092 0.00095 0.00020 0.00090 0.00015 0.00098 0.00100 0.00117 0.00119 -0.00022 0.00022 -0.00327 -0.00283 -0.00107 -0.00128 -0.00049 -0.00070 0.00035 -0.00014 0.00021 -0.00017 -0.00209 -0.00002 0.00086 0.00004 0.00009 -0.00072 -0.00020 -0.00002 0.00005 -0.00003 0.00001 0.00007 -0.00095 -0.00052 0.00002 0.00011 -0.00003 -0.00017 -0.00003 -0.00003 0.00003 0.00027 -0.00007 0.00014 0.00015 -0.00053 0.00041 0.00001 0.00005 0.00018 -0.00006 0.00096 -0.00002 0.00266 -0.00073 -0.00019 -0.00023 0.00015 -0.00002 0.00024 -0.00077 0.00041 0.00131 0.00081 -0.00016 -0.00055 0.00022 -0.00080 -0.00063 -0.00022 0.00064 0.00007 -0.00194 -0.00215 -0.00184 0.00153 0.00182 0.00160 0.00189 0.00143 0.00172 0.00078 -0.00104 -0.00117 -0.00080 -0.00092 0.00095 0.00020 0.00090 0.00015 0.00098 0.00100 0.00117 0.00119 -0.00022 0.00022 -0.00327 -0.00283 -0.00107 -0.00128 -0.00049 -0.00070 2.68988 2.67609 2.74091 2.71218 3.68755 1.82251 3.43653 1.83382 1.85993 3.40286 3.47892 1.85210 1.83283 1.82968 1.83204 1.85458 3.48955 3.51139 1.82359 1.85471 1.85478 1.90327 1.87259 1.89722 1.86219 1.97113 1.95441 1.98132 1.94167 2.04202 1.75873 1.79833 1.78996 1.68703 1.61028 1.62046 1.83710 1.90327 1.84934 1.78907 1.68426 1.66015 1.82175 1.65961 3.08213 2.95682 2.94620 2.93342 2.92260 3.16594 3.35622 3.06188 3.18889 3.25581 3.01973 3.23114 2.41780 -1.82754 0.33743 2.95134 -1.32418 0.83670 2.84437 -1.26604 0.74163 -1.11359 1.63453 -0.04784 -2.56017 2.04065 0.36927 2.22532 -1.41961 0.43644 -2.24448 -0.42085 -0.56508 1.25856 1.12499 -0.68779 -0.78102 -2.59380 0.68969 -0.97017 2.53676 0.87690 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.004074 0.001205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.507164e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 663.9272267693 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0221669794 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.423234 0.000000 1.416201 2.312488 0.000000 1.450315 2.314351 2.299801 0.000000 1.435311 2.322910 2.376788 2.392078 0.000000 1.998314 3.166571 2.528623 2.704135 0.964439 0.000000 3.021840 1.932937 4.199717 3.402439 3.375466 4.316954 0.000000 4.481810 3.836430 5.813798 4.810380 4.096197 4.913638 2.269186 0.000000 4.067193 4.139422 5.409392 4.215210 3.228201 3.722333 3.385475 2.129457 0.000000 3.712863 4.807507 4.494439 2.909077 3.420051 3.097757 5.336514 5.619682 3.973416 0.000000 2.859209 3.967271 3.635639 1.952476 2.852489 2.662171 4.673755 5.309308 3.944020 0.969863 0.000000 3.718386 3.724107 5.011910 2.905500 3.944026 4.474432 3.052905 3.417819 3.052555 3.434222 3.069724 0.000000 3.001625 3.156706 4.194088 2.008578 3.484354 3.978547 2.986468 3.891302 3.481280 3.104131 2.509796 0.969466 0.000000 3.769874 4.693821 4.772108 3.150890 3.239507 3.066007 4.929308 4.876537 3.099093 0.968241 1.517155 3.045696 2.955103 0.000000 3.579772 3.750199 4.934548 2.987017 3.444480 3.918116 3.141093 3.051697 2.176899 2.987127 2.777545 0.981365 1.522021 2.380682 0.000000 5.021820 4.564764 6.351518 5.371710 4.374207 5.080872 3.188963 0.984187 1.841070 5.729461 5.570333 3.919983 4.468726 4.889392 3.358284 0.000000 5.151743 4.661242 6.380765 5.739960 4.387749 5.088686 3.466410 1.549105 2.339134 6.206442 6.019892 4.695639 5.125959 5.388882 4.100310 0.964989 0.000000 3.823631 2.864700 5.078389 3.970127 4.053667 4.961690 0.970395 1.801098 3.242559 5.565379 5.008166 2.808480 3.036096 5.057656 2.953259 2.773429 3.246682 0.000000 3.681675 3.016496 5.004813 3.489135 3.944403 4.762939 1.522385 2.146669 2.988907 4.847088 4.332271 1.847093 2.183187 4.360608 2.125593 2.984105 3.645608 0.981413 0.000000 3.663079 4.054392 4.956247 3.645784 2.797018 3.110700 3.694148 2.956260 0.980100 3.015233 3.058928 2.821656 3.093742 2.139128 1.858426 2.808256 3.263513 3.693407 3.261233 0.000000 2.781606 3.281630 4.034236 3.013202 1.818081 2.211186 3.312190 3.090871 1.549775 2.923823 2.729545 3.001871 2.983511 2.259647 2.177117 3.128099 3.396364 3.567087 3.250556 0.981525 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.541,-.7683,-.2233;-.7387,-1.8748,.1734;-2.8675,-1.2136,-.4418;-1.5897,.1523,.8964;-.954,-.1678,-1.3873;-1.5515,.4744,-1.7882;1.1357,-1.8691,.6456;2.9372,-.9043,-.3407;2.0715,.9068,-1.0514;-1.1654,2.9128,.0829;-1.4324,2.0263,.3716;1.0469,.9459,1.8238;.1145,.6804,1.8189;-.2592,2.777,-.2299;1.1839,1.2609,.9045;3.4004,-.367,-1.0229;3.3511,-.8883,-1.8334;1.98,-1.5804,1.027;1.7456,-.7192,1.4352;1.2731,1.4643,-.9406;.5245,.8587,-1.131; 0.9781339 0.6561005 0.5313094 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 1.96D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.143946938156 -783.143946938 1 7.806406988878e+02 -3.199956391250e+03 9.722584816709e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.21D+01 1.15D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.93D+00 1.51D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.61D-02 2.20D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.29D-04 8.98D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.70D-07 5.32D-05. 43 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.69D-10 1.52D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.45D-13 5.14D-08. 2 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.28D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 366 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.858 -0.767 83.867 -0.982 -0.257 83.422 81.466 -0.221 78.981 -1.125 -0.227 77.693 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6504.800S Wed Jun 28 09:35:29 2023 -24.64028 -24.64012 -24.63335 -19.12119 -19.11789 -19.11784 -19.11698 -19.11180 -19.11130 -6.84810 -1.19091 -1.14952 -1.14509 -1.01954 -1.00846 -1.00687 -1.00259 -0.99811 -0.98910 -0.56966 -0.53390 -0.53171 -0.52518 -0.52125 -0.51683 -0.51187 -0.49395 -0.48769 -0.43417 -0.42173 -0.41228 -0.41030 -0.40663 -0.39817 -0.39416 -0.39037 -0.37987 -0.37520 -0.36394 -0.35111 -0.32296 -0.32098 -0.31768 -0.31535 -0.31375 -0.30835 -0.00197 0.02645 0.03149 0.03379 0.07074 0.08371 0.08916 0.09990 0.10729 0.13359 0.14026 0.14043 0.14974 0.15392 0.15966 0.16350 0.17735 0.18100 0.18569 0.19475 0.19978 0.21093 0.21699 0.22973 0.23353 0.23854 0.24042 0.24576 0.24774 0.25514 0.26308 0.27067 0.27410 0.28112 0.28269 0.28734 0.29704 0.30057 0.30349 0.30836 0.32786 0.34787 0.35296 0.36482 0.37368 0.39683 0.40815 0.41372 0.43212 0.44768 0.46783 0.48485 0.50313 0.50466 0.52543 0.54327 0.54699 0.55454 0.55937 0.57350 0.57928 0.59259 0.60122 0.60669 0.61889 0.64126 0.65382 0.67805 0.69807 0.75980 0.95124 0.95268 0.96879 0.97235 0.98875 1.00258 1.00995 1.02164 1.03662 1.04256 1.04567 1.05313 1.06963 1.07309 1.08673 1.10050 1.11521 1.14396 1.16295 1.18035 1.23298 1.24851 1.25977 1.27386 1.28474 1.29247 1.30965 1.32596 1.34245 1.35158 1.35832 1.36969 1.37594 1.38441 1.39238 1.40296 1.41369 1.42787 1.43375 1.44324 1.45844 1.46308 1.48935 1.49420 1.51697 1.53251 1.53733 1.55923 1.58661 1.61758 1.62347 1.67730 1.68879 1.70750 1.72033 1.75163 1.77557 1.78938 1.80389 1.82472 1.99487 2.01963 2.03825 2.06337 2.11298 2.12171 2.16560 2.20812 2.22019 2.24770 2.27143 2.31339 2.33317 2.34976 2.37851 2.42422 2.46997 2.53570 2.59257 2.64948 2.67834 2.69724 2.71911 2.73732 2.74435 2.75939 2.81751 2.83654 3.08159 3.08652 3.09874 3.11166 3.12213 3.13254 3.14298 3.14787 3.15493 3.15718 3.16430 3.20622 3.23922 3.31566 3.32736 3.35341 3.36800 3.39791 3.52386 3.67352 3.69140 3.71495 3.74853 3.78773 3.80005 3.80570 3.81466 3.83552 3.84618 3.85241 3.87248 3.88543 3.90736 3.91303 3.92717 3.93650 3.95137 3.96939 4.00552 4.09914 4.21408 4.23304 4.35610 4.65066 4.66059 4.97445 5.01979 5.02357 5.05013 5.08445 5.09828 5.30317 5.35998 5.36605 5.42049 5.46594 5.47507 5.56675 5.63491 5.66759 5.69320 5.72041 5.76001 6.31470 6.32817 6.34354 6.41363 6.43745 6.45602 6.48138 6.62814 6.63191 14.55405 49.87890 49.89125 49.91528 49.93233 49.94251 49.97090 66.83342 66.84896 66.86075 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.033858 -0.494771 -0.446756 -0.514380 -0.853804 0.327009 0.328664 0.408228 0.445753 -0.679860 0.335368 -0.686459 0.314636 0.339093 0.351640 -0.740198 0.315833 -0.714236 0.365963 -0.857735 0.422152 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.033858 -0.494771 -0.446756 -0.514380 -0.526794 -0.005398 -0.020183 -0.016136 -0.019609 0.010169 -1.00000 6.48060491e-01 -5.15945848e-01 -1.44045046e+00 8.58576739e+01 -7.67169517e-01 8.38666557e+01 -9.82119300e-01 -2.57248488e-01 8.34221059e+01 -8.9992 0.0005 0.0006 0.0012 11.1907 12.4290 39.2066 45.8335 51.2680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.1439469 1.785E-9 2.049E-5 0.1483052 0.1672533 -782.9766937 -782.9757495 -783.0425534 -8.5396328,6.6405779,1.8990549,3.6944422,-3.6943305,-7.0610096 C01 [X(B1F3H11O6)] -0.3896249 -0.9515005 1.3053426 2.3291071 -0.0682661 0.0034811 -0.0077871 2.4216494 -0.0498106 0.0058878 -0.0504745 2.2696735 -0.6836566 -0.0446383 -0.0831237 -0.0466925 -0.9339509 -0.3865646 -0.0981058 -0.3932663 -1.0644848 -1.2630857 0.0774549 -0.2852069 0.0672916 -0.6472565 0.0268102 -0.3169022 0.0472092 -0.7262332 -1.0800849 -0.1088468 0.3291364 -0.1391291 -0.7979525 0.1298637 0.3519576 0.1421497 -0.9928581 -1.167901 0.1936852 -0.0439536 0.1779589 -1.4100618 0.2190167 -0.0292913 0.2511709 -0.8068429 0.4287046 -0.0035008 -0.0492679 0.0108691 0.3861879 -0.017554 -0.0508436 -0.0623011 0.3069461 0.5376348 0.0490142 0.1127278 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0.1184506 0.1019937 0.1053529 -1.0830183 0.0838015 0.0993224 0.0824162 -0.9919864 0.4793591 -0.0640509 -0.2546627 -0.0498371 0.4549802 0.0941969 -0.1997184 0.1047747 0.7675242 -1.0737678 -0.0735172 -0.1888055 -0.0402395 -1.131702 0.0710613 -0.1623292 0.0564571 -1.1722937 0.9144387 -0.0857625 0.1468051 -0.0770858 0.4253636 -0.037878 0.1780068 -0.0479419 0.3849851 83.5142698|-0.5253089|83.776722|1.1719996|-0.0828838|85.8554437 -0.000041973 -0.000081601 -0.000024248 0.000004024 0.000049460 0.000059964 0.000007566 0.000008535 0.000023583 0.000019289 -0.000006303 -0.000030752 -0.000008547 0.000007123 -0.000014429 0.000002001 -0.000003827 0.000015538 -0.000005751 0.000000427 -0.000016292 -0.000004550 0.000040606 0.000003282 0.000005846 -0.000001520 -0.000017315 -0.000005486 -0.000012622 -0.000001685 -0.000012316 0.000005401 0.000008246 0.000011691 0.000015618 -0.000007475 -0.000016020 0.000002332 -0.000007074 -0.000008295 -0.000011346 0.000000097 -0.000007780 -0.000008501 0.000010262 0.000022393 -0.000012223 -0.000023396 0.000000483 0.000015285 0.000017623 0.000006844 0.000010215 0.000026570 0.000013152 -0.000015808 -0.000037464 0.000016394 -0.000001544 0.000009281 0.000001033 0.000000292 0.000005682 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5815,.2281,-.6102;-1.5309,1.1487,.474;-2.8683,.2778,-1.1994;-.6449,.6935,-1.615;-1.2404,-1.0777,-.1215;-1.4267,-1.7569,-.7804;-.0261,1.5464,1.6202;1.4587,.1989,2.6827;1.6694,-1.3602,1.2477;1.0097,-1.4544,-2.6695;.3961,-.7413,-2.4335;2.0421,1.0618,-.5725;1.2216,1.1979,-1.0707;1.4519,-1.6486,-1.8303;1.9849,.1146,-.3221;1.8543,-.6641,2.942;1.2037,-1.0776,3.5225;.8866,1.7177,1.9018;1.3906,1.6102,1.0666;1.4812,-1.56,.3068;.5171,-1.402,.2121; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5815,.2281,-.6102;-1.5309,1.1487,.474;-2.8683,.2778,-1.1994;-.6449,.6935,-1.615;-1.2404,-1.0777,-.1215;-1.4267,-1.7569,-.7804;-.0261,1.5464,1.6202;1.4587,.1989,2.6827;1.6694,-1.3602,1.2477;1.0097,-1.4544,-2.6695;.3961,-.7413,-2.4335;2.0421,1.0618,-.5725;1.2216,1.1979,-1.0707;1.4519,-1.6486,-1.8303;1.9849,.1146,-.3221;1.8543,-.6641,2.942;1.2037,-1.0776,3.5225;.8866,1.7177,1.9018;1.3906,1.6102,1.0666;1.4812,-1.56,.3068;.5171,-1.402,.2121; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 663.9272267693 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0221669794 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423234 0.000000 1.416201 2.312488 0.000000 1.450315 2.314351 2.299801 0.000000 1.435311 2.322910 2.376788 2.392078 0.000000 1.998314 3.166571 2.528623 2.704135 0.964439 0.000000 3.021840 1.932937 4.199717 3.402439 3.375466 4.316954 0.000000 4.481810 3.836430 5.813798 4.810380 4.096197 4.913638 2.269186 0.000000 4.067193 4.139422 5.409392 4.215210 3.228201 3.722333 3.385475 2.129457 0.000000 3.712863 4.807507 4.494439 2.909077 3.420051 3.097757 5.336514 5.619682 3.973416 0.000000 2.859209 3.967271 3.635639 1.952476 2.852489 2.662171 4.673755 5.309308 3.944020 0.969863 0.000000 3.718386 3.724107 5.011910 2.905500 3.944026 4.474432 3.052905 3.417819 3.052555 3.434222 3.069724 0.000000 3.001625 3.156706 4.194088 2.008578 3.484354 3.978547 2.986468 3.891302 3.481280 3.104131 2.509796 0.969466 0.000000 3.769874 4.693821 4.772108 3.150890 3.239507 3.066007 4.929308 4.876537 3.099093 0.968241 1.517155 3.045696 2.955103 0.000000 3.579772 3.750199 4.934548 2.987017 3.444480 3.918116 3.141093 3.051697 2.176899 2.987127 2.777545 0.981365 1.522021 2.380682 0.000000 5.021820 4.564764 6.351518 5.371710 4.374207 5.080872 3.188963 0.984187 1.841070 5.729461 5.570333 3.919983 4.468726 4.889392 3.358284 0.000000 5.151743 4.661242 6.380765 5.739960 4.387749 5.088686 3.466410 1.549105 2.339134 6.206442 6.019892 4.695639 5.125959 5.388882 4.100310 0.964989 0.000000 3.823631 2.864700 5.078389 3.970127 4.053667 4.961690 0.970395 1.801098 3.242559 5.565379 5.008166 2.808480 3.036096 5.057656 2.953259 2.773429 3.246682 0.000000 3.681675 3.016496 5.004813 3.489135 3.944403 4.762939 1.522385 2.146669 2.988907 4.847088 4.332271 1.847093 2.183187 4.360608 2.125593 2.984105 3.645608 0.981413 0.000000 3.663079 4.054392 4.956247 3.645784 2.797018 3.110700 3.694148 2.956260 0.980100 3.015233 3.058928 2.821656 3.093742 2.139128 1.858426 2.808256 3.263513 3.693407 3.261233 0.000000 2.781606 3.281630 4.034236 3.013202 1.818081 2.211186 3.312190 3.090871 1.549775 2.923823 2.729545 3.001871 2.983511 2.259647 2.177117 3.128099 3.396364 3.567087 3.250556 0.981525 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.541,-.7683,-.2233;-.7387,-1.8748,.1734;-2.8675,-1.2136,-.4418;-1.5897,.1523,.8964;-.954,-.1678,-1.3873;-1.5515,.4744,-1.7882;1.1357,-1.8691,.6456;2.9372,-.9043,-.3407;2.0715,.9068,-1.0514;-1.1654,2.9128,.0829;-1.4324,2.0263,.3716;1.0469,.9459,1.8238;.1145,.6804,1.8189;-.2592,2.777,-.2299;1.1839,1.2609,.9045;3.4004,-.367,-1.0229;3.3511,-.8883,-1.8334;1.98,-1.5804,1.027;1.7456,-.7192,1.4352;1.2731,1.4643,-.9406;.5245,.8587,-1.131; 0.9781339 0.6561005 0.5313094 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 1.96D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.143946938169 -783.143946938 1 7.806406978177e+02 -3.199956394018e+03 9.722584855087e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT110.100S Wed Jun 28 09:35:44 2023 -24.64028 -24.64012 -24.63334 -19.12119 -19.11789 -19.11784 -19.11698 -19.11181 -19.11130 -6.84810 -1.19091 -1.14952 -1.14509 -1.01954 -1.00846 -1.00687 -1.00259 -0.99811 -0.98910 -0.56966 -0.53390 -0.53171 -0.52518 -0.52125 -0.51683 -0.51187 -0.49395 -0.48769 -0.43417 -0.42173 -0.41228 -0.41030 -0.40663 -0.39817 -0.39416 -0.39037 -0.37987 -0.37520 -0.36394 -0.35111 -0.32296 -0.32098 -0.31768 -0.31535 -0.31375 -0.30835 -0.00197 0.02645 0.03149 0.03379 0.07074 0.08371 0.08916 0.09990 0.10729 0.13359 0.14026 0.14043 0.14974 0.15392 0.15966 0.16350 0.17735 0.18100 0.18569 0.19475 0.19978 0.21093 0.21699 0.22973 0.23353 0.23854 0.24042 0.24576 0.24774 0.25514 0.26308 0.27067 0.27410 0.28112 0.28269 0.28734 0.29704 0.30057 0.30349 0.30836 0.32786 0.34787 0.35296 0.36482 0.37368 0.39683 0.40815 0.41372 0.43212 0.44768 0.46783 0.48485 0.50313 0.50466 0.52543 0.54327 0.54699 0.55454 0.55937 0.57350 0.57928 0.59259 0.60122 0.60669 0.61889 0.64126 0.65382 0.67805 0.69807 0.75980 0.95124 0.95268 0.96879 0.97235 0.98875 1.00258 1.00995 1.02164 1.03662 1.04256 1.04567 1.05313 1.06963 1.07309 1.08673 1.10050 1.11521 1.14396 1.16295 1.18035 1.23298 1.24851 1.25977 1.27386 1.28474 1.29247 1.30965 1.32596 1.34245 1.35158 1.35832 1.36969 1.37594 1.38441 1.39238 1.40296 1.41369 1.42787 1.43375 1.44324 1.45844 1.46308 1.48935 1.49420 1.51697 1.53251 1.53733 1.55923 1.58661 1.61758 1.62347 1.67730 1.68879 1.70750 1.72033 1.75163 1.77557 1.78938 1.80389 1.82472 1.99487 2.01963 2.03825 2.06337 2.11298 2.12171 2.16560 2.20812 2.22019 2.24770 2.27143 2.31339 2.33317 2.34976 2.37851 2.42422 2.46997 2.53570 2.59257 2.64948 2.67834 2.69724 2.71911 2.73732 2.74435 2.75939 2.81751 2.83654 3.08159 3.08652 3.09874 3.11166 3.12213 3.13254 3.14298 3.14787 3.15493 3.15718 3.16430 3.20622 3.23922 3.31566 3.32736 3.35341 3.36800 3.39791 3.52386 3.67352 3.69140 3.71495 3.74853 3.78773 3.80005 3.80570 3.81466 3.83552 3.84618 3.85241 3.87248 3.88543 3.90736 3.91303 3.92717 3.93650 3.95137 3.96939 4.00552 4.09914 4.21408 4.23304 4.35610 4.65066 4.66059 4.97445 5.01979 5.02357 5.05013 5.08445 5.09828 5.30317 5.35998 5.36605 5.42049 5.46594 5.47507 5.56675 5.63491 5.66759 5.69320 5.72041 5.76001 6.31470 6.32817 6.34354 6.41363 6.43745 6.45602 6.48138 6.62814 6.63191 14.55405 49.87890 49.89125 49.91528 49.93233 49.94251 49.97090 66.83342 66.84896 66.86075 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.033859 -0.494771 -0.446756 -0.514380 -0.853804 0.327009 0.328664 0.408228 0.445753 -0.679860 0.335368 -0.686459 0.314636 0.339093 0.351640 -0.740198 0.315833 -0.714236 0.365963 -0.857736 0.422152 -1.00000 1.6472 -1.3114 -3.6613 4.2235 -94.0392 -90.9304 -68.8589 -4.2742 -6.4332 0.7528 -9.4297 -6.3209 15.7506 -4.2742 -6.4332 0.7528 -24.1521 -53.5597 -22.6957 22.0301 5.1317 -16.9964 -7.6004 -10.6753 -12.2183 19.6982 -1707.8404 -1058.3993 -450.3484 -40.0288 -35.6398 86.2309 6.2645 -54.5794 -7.4641 -441.4498 -279.7044 -239.8384 31.3685 -27.7981 -26.6805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF13 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1439469 RMSD=1.609e-09 Dipole=-0.3896251,-0.9515005,1.3053427 Quadrupole=-8.5396333,6.6405769,1.8990565,3.6944423,-3.6943304,-7.0610101 PG=C01 [X(B1F3H11O6)] 0 -1.581463576 0.2280812438 -0.6101576238 0 -1.5309045646 1.1487025263 0.4740454851 0 -2.86829593 0.2777685693 -1.1994112361 0 -0.6448775839 0.6934762423 -1.6149602484 0 -1.2404087775 -1.0776890916 -0.1215239171 0 -1.4266775467 -1.756946011 -0.7803540218 0 -0.0261009828 1.5463538795 1.6202064973 0 1.458724188 0.1989237038 2.6827179271 0 1.6693597678 -1.3602041421 1.2476783757 0 1.0096750378 -1.454361779 -2.6694619427 0 0.3961309616 -0.74125543 -2.4335019375 0 2.0420605228 1.0617789632 -0.5725370499 0 1.2215838907 1.1979242965 -1.0706800932 0 1.4519118598 -1.6485762107 -1.8302972562 0 1.9848951834 0.1146314113 -0.3220942137 0 1.8543108368 -0.664146844 2.9420325202 0 1.2036591221 -1.0775725921 3.5224944676 0 0.8865986476 1.7177225084 1.9017719367 0 1.3906071165 1.6101588837 1.0665609698 0 1.4812058751 -1.5600444737 0.3067973706 0 0.5171298727 -1.4019905101 0.2120991849 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5815,.2281,-.6102;-1.5309,1.1487,.474;-2.8683,.2778,-1.1994;-.6449,.6935,-1.615;-1.2404,-1.0777,-.1215;-1.4267,-1.7569,-.7804;-.0261,1.5464,1.6202;1.4587,.1989,2.6827;1.6694,-1.3602,1.2477;1.0097,-1.4544,-2.6695;.3961,-.7413,-2.4335;2.0421,1.0618,-.5725;1.2216,1.1979,-1.0707;1.4519,-1.6486,-1.8303;1.9849,.1146,-.3221;1.8543,-.6641,2.942;1.2037,-1.0776,3.5225;.8866,1.7177,1.9018;1.3906,1.6102,1.0666;1.4812,-1.56,.3068;.5171,-1.402,.2121; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 663.9272267693 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0221669794 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423234 0.000000 1.416201 2.312488 0.000000 1.450315 2.314351 2.299801 0.000000 1.435311 2.322910 2.376788 2.392078 0.000000 1.998314 3.166571 2.528623 2.704135 0.964439 0.000000 3.021840 1.932937 4.199717 3.402439 3.375466 4.316954 0.000000 4.481810 3.836430 5.813798 4.810380 4.096197 4.913638 2.269186 0.000000 4.067193 4.139422 5.409392 4.215210 3.228201 3.722333 3.385475 2.129457 0.000000 3.712863 4.807507 4.494439 2.909077 3.420051 3.097757 5.336514 5.619682 3.973416 0.000000 2.859209 3.967271 3.635639 1.952476 2.852489 2.662171 4.673755 5.309308 3.944020 0.969863 0.000000 3.718386 3.724107 5.011910 2.905500 3.944026 4.474432 3.052905 3.417819 3.052555 3.434222 3.069724 0.000000 3.001625 3.156706 4.194088 2.008578 3.484354 3.978547 2.986468 3.891302 3.481280 3.104131 2.509796 0.969466 0.000000 3.769874 4.693821 4.772108 3.150890 3.239507 3.066007 4.929308 4.876537 3.099093 0.968241 1.517155 3.045696 2.955103 0.000000 3.579772 3.750199 4.934548 2.987017 3.444480 3.918116 3.141093 3.051697 2.176899 2.987127 2.777545 0.981365 1.522021 2.380682 0.000000 5.021820 4.564764 6.351518 5.371710 4.374207 5.080872 3.188963 0.984187 1.841070 5.729461 5.570333 3.919983 4.468726 4.889392 3.358284 0.000000 5.151743 4.661242 6.380765 5.739960 4.387749 5.088686 3.466410 1.549105 2.339134 6.206442 6.019892 4.695639 5.125959 5.388882 4.100310 0.964989 0.000000 3.823631 2.864700 5.078389 3.970127 4.053667 4.961690 0.970395 1.801098 3.242559 5.565379 5.008166 2.808480 3.036096 5.057656 2.953259 2.773429 3.246682 0.000000 3.681675 3.016496 5.004813 3.489135 3.944403 4.762939 1.522385 2.146669 2.988907 4.847088 4.332271 1.847093 2.183187 4.360608 2.125593 2.984105 3.645608 0.981413 0.000000 3.663079 4.054392 4.956247 3.645784 2.797018 3.110700 3.694148 2.956260 0.980100 3.015233 3.058928 2.821656 3.093742 2.139128 1.858426 2.808256 3.263513 3.693407 3.261233 0.000000 2.781606 3.281630 4.034236 3.013202 1.818081 2.211186 3.312190 3.090871 1.549775 2.923823 2.729545 3.001871 2.983511 2.259647 2.177117 3.128099 3.396364 3.567087 3.250556 0.981525 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.541,-.7683,-.2233;-.7387,-1.8748,.1734;-2.8675,-1.2136,-.4418;-1.5897,.1523,.8964;-.954,-.1678,-1.3873;-1.5515,.4744,-1.7882;1.1357,-1.8691,.6456;2.9372,-.9043,-.3407;2.0715,.9068,-1.0514;-1.1654,2.9128,.0829;-1.4324,2.0263,.3716;1.0469,.9459,1.8238;.1145,.6804,1.8189;-.2592,2.777,-.2299;1.1839,1.2609,.9045;3.4004,-.367,-1.0229;3.3511,-.8883,-1.8334;1.98,-1.5804,1.027;1.7456,-.7192,1.4352;1.2731,1.4643,-.9406;.5245,.8587,-1.131; 0.9781339 0.6561005 0.5313094 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 1.96D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.143946938169 -783.143946938 1 7.806406978177e+02 -3.199956394018e+03 9.722584855087e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1499.200S Wed Jun 28 09:39:18 2023 -24.64028 -24.64012 -24.63334 -19.12119 -19.11789 -19.11784 -19.11698 -19.11181 -19.11130 -6.84810 -1.19091 -1.14952 -1.14509 -1.01954 -1.00846 -1.00687 -1.00259 -0.99811 -0.98910 -0.56966 -0.53390 -0.53171 -0.52518 -0.52125 -0.51683 -0.51187 -0.49395 -0.48769 -0.43417 -0.42173 -0.41228 -0.41030 -0.40663 -0.39817 -0.39416 -0.39037 -0.37987 -0.37520 -0.36394 -0.35111 -0.32296 -0.32098 -0.31768 -0.31535 -0.31375 -0.30835 -0.00197 0.02645 0.03149 0.03379 0.07074 0.08371 0.08916 0.09990 0.10729 0.13359 0.14026 0.14043 0.14974 0.15392 0.15966 0.16350 0.17735 0.18100 0.18569 0.19475 0.19978 0.21093 0.21699 0.22973 0.23353 0.23854 0.24042 0.24576 0.24774 0.25514 0.26308 0.27067 0.27410 0.28112 0.28269 0.28734 0.29704 0.30057 0.30349 0.30836 0.32786 0.34787 0.35296 0.36482 0.37368 0.39683 0.40815 0.41372 0.43212 0.44768 0.46783 0.48485 0.50313 0.50466 0.52543 0.54327 0.54699 0.55454 0.55937 0.57350 0.57928 0.59259 0.60122 0.60669 0.61889 0.64126 0.65382 0.67805 0.69807 0.75980 0.95124 0.95268 0.96879 0.97235 0.98875 1.00258 1.00995 1.02164 1.03662 1.04256 1.04567 1.05313 1.06963 1.07309 1.08673 1.10050 1.11521 1.14396 1.16295 1.18035 1.23298 1.24851 1.25977 1.27386 1.28474 1.29247 1.30965 1.32596 1.34245 1.35158 1.35832 1.36969 1.37594 1.38441 1.39238 1.40296 1.41369 1.42787 1.43375 1.44324 1.45844 1.46308 1.48935 1.49420 1.51697 1.53251 1.53733 1.55923 1.58661 1.61758 1.62347 1.67730 1.68879 1.70750 1.72033 1.75163 1.77557 1.78938 1.80389 1.82472 1.99487 2.01963 2.03825 2.06337 2.11298 2.12171 2.16560 2.20812 2.22019 2.24770 2.27143 2.31339 2.33317 2.34976 2.37851 2.42422 2.46997 2.53570 2.59257 2.64948 2.67834 2.69724 2.71911 2.73732 2.74435 2.75939 2.81751 2.83654 3.08159 3.08652 3.09874 3.11166 3.12213 3.13254 3.14298 3.14787 3.15493 3.15718 3.16430 3.20622 3.23922 3.31566 3.32736 3.35341 3.36800 3.39791 3.52386 3.67352 3.69140 3.71495 3.74853 3.78773 3.80005 3.80570 3.81466 3.83552 3.84618 3.85241 3.87248 3.88543 3.90736 3.91303 3.92717 3.93650 3.95137 3.96939 4.00552 4.09914 4.21408 4.23304 4.35610 4.65066 4.66059 4.97445 5.01979 5.02357 5.05013 5.08445 5.09828 5.30317 5.35998 5.36605 5.42049 5.46594 5.47507 5.56675 5.63491 5.66759 5.69320 5.72041 5.76001 6.31470 6.32817 6.34354 6.41363 6.43745 6.45602 6.48138 6.62814 6.63191 14.55405 49.87890 49.89125 49.91528 49.93233 49.94251 49.97090 66.83342 66.84896 66.86075 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.033859 -0.494771 -0.446756 -0.514380 -0.853804 0.327009 0.328664 0.408228 0.445753 -0.679860 0.335368 -0.686459 0.314636 0.339093 0.351640 -0.740198 0.315833 -0.714236 0.365963 -0.857736 0.422152 -1.00000 1.6472 -1.3114 -3.6613 4.2235 -94.0392 -90.9304 -68.8589 -4.2742 -6.4332 0.7528 -9.4297 -6.3209 15.7506 -4.2742 -6.4332 0.7528 -24.1521 -53.5597 -22.6957 22.0301 5.1317 -16.9964 -7.6004 -10.6753 -12.2183 19.6982 -1707.8404 -1058.3993 -450.3484 -40.0288 -35.6398 86.2309 6.2645 -54.5794 -7.4641 -441.4498 -279.7044 -239.8384 31.3685 -27.7981 -26.6805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF13 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1439469 RMSD=1.609e-09 Dipole=-0.3896251,-0.9515005,1.3053427 Quadrupole=-8.5396333,6.6405769,1.8990565,3.6944423,-3.6943304,-7.0610101 PG=C01 [X(B1F3H11O6)] 0 -1.581463576 0.2280812438 -0.6101576238 0 -1.5309045646 1.1487025263 0.4740454851 0 -2.86829593 0.2777685693 -1.1994112361 0 -0.6448775839 0.6934762423 -1.6149602484 0 -1.2404087775 -1.0776890916 -0.1215239171 0 -1.4266775467 -1.756946011 -0.7803540218 0 -0.0261009828 1.5463538795 1.6202064973 0 1.458724188 0.1989237038 2.6827179271 0 1.6693597678 -1.3602041421 1.2476783757 0 1.0096750378 -1.454361779 -2.6694619427 0 0.3961309616 -0.74125543 -2.4335019375 0 2.0420605228 1.0617789632 -0.5725370499 0 1.2215838907 1.1979242965 -1.0706800932 0 1.4519118598 -1.6485762107 -1.8302972562 0 1.9848951834 0.1146314113 -0.3220942137 0 1.8543108368 -0.664146844 2.9420325202 0 1.2036591221 -1.0775725921 3.5224944676 0 0.8865986476 1.7177225084 1.9017719367 0 1.3906071165 1.6101588837 1.0665609698 0 1.4812058751 -1.5600444737 0.3067973706 0 0.5171298727 -1.4019905101 0.2120991849 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5815,.2281,-.6102;-1.5309,1.1487,.474;-2.8683,.2778,-1.1994;-.6449,.6935,-1.615;-1.2404,-1.0777,-.1215;-1.4267,-1.7569,-.7804;-.0261,1.5464,1.6202;1.4587,.1989,2.6827;1.6694,-1.3602,1.2477;1.0097,-1.4544,-2.6695;.3961,-.7413,-2.4335;2.0421,1.0618,-.5725;1.2216,1.1979,-1.0707;1.4519,-1.6486,-1.8303;1.9849,.1146,-.3221;1.8543,-.6641,2.942;1.2037,-1.0776,3.5225;.8866,1.7177,1.9018;1.3906,1.6102,1.0666;1.4812,-1.56,.3068;.5171,-1.402,.2121; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 663.9272267693 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0221669794 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423234 0.000000 1.416201 2.312488 0.000000 1.450315 2.314351 2.299801 0.000000 1.435311 2.322910 2.376788 2.392078 0.000000 1.998314 3.166571 2.528623 2.704135 0.964439 0.000000 3.021840 1.932937 4.199717 3.402439 3.375466 4.316954 0.000000 4.481810 3.836430 5.813798 4.810380 4.096197 4.913638 2.269186 0.000000 4.067193 4.139422 5.409392 4.215210 3.228201 3.722333 3.385475 2.129457 0.000000 3.712863 4.807507 4.494439 2.909077 3.420051 3.097757 5.336514 5.619682 3.973416 0.000000 2.859209 3.967271 3.635639 1.952476 2.852489 2.662171 4.673755 5.309308 3.944020 0.969863 0.000000 3.718386 3.724107 5.011910 2.905500 3.944026 4.474432 3.052905 3.417819 3.052555 3.434222 3.069724 0.000000 3.001625 3.156706 4.194088 2.008578 3.484354 3.978547 2.986468 3.891302 3.481280 3.104131 2.509796 0.969466 0.000000 3.769874 4.693821 4.772108 3.150890 3.239507 3.066007 4.929308 4.876537 3.099093 0.968241 1.517155 3.045696 2.955103 0.000000 3.579772 3.750199 4.934548 2.987017 3.444480 3.918116 3.141093 3.051697 2.176899 2.987127 2.777545 0.981365 1.522021 2.380682 0.000000 5.021820 4.564764 6.351518 5.371710 4.374207 5.080872 3.188963 0.984187 1.841070 5.729461 5.570333 3.919983 4.468726 4.889392 3.358284 0.000000 5.151743 4.661242 6.380765 5.739960 4.387749 5.088686 3.466410 1.549105 2.339134 6.206442 6.019892 4.695639 5.125959 5.388882 4.100310 0.964989 0.000000 3.823631 2.864700 5.078389 3.970127 4.053667 4.961690 0.970395 1.801098 3.242559 5.565379 5.008166 2.808480 3.036096 5.057656 2.953259 2.773429 3.246682 0.000000 3.681675 3.016496 5.004813 3.489135 3.944403 4.762939 1.522385 2.146669 2.988907 4.847088 4.332271 1.847093 2.183187 4.360608 2.125593 2.984105 3.645608 0.981413 0.000000 3.663079 4.054392 4.956247 3.645784 2.797018 3.110700 3.694148 2.956260 0.980100 3.015233 3.058928 2.821656 3.093742 2.139128 1.858426 2.808256 3.263513 3.693407 3.261233 0.000000 2.781606 3.281630 4.034236 3.013202 1.818081 2.211186 3.312190 3.090871 1.549775 2.923823 2.729545 3.001871 2.983511 2.259647 2.177117 3.128099 3.396364 3.567087 3.250556 0.981525 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.541,-.7683,-.2233;-.7387,-1.8748,.1734;-2.8675,-1.2136,-.4418;-1.5897,.1523,.8964;-.954,-.1678,-1.3873;-1.5515,.4744,-1.7882;1.1357,-1.8691,.6456;2.9372,-.9043,-.3407;2.0715,.9068,-1.0514;-1.1654,2.9128,.0829;-1.4324,2.0263,.3716;1.0469,.9459,1.8238;.1145,.6804,1.8189;-.2592,2.777,-.2299;1.1839,1.2609,.9045;3.4004,-.367,-1.0229;3.3511,-.8883,-1.8334;1.98,-1.5804,1.027;1.7456,-.7192,1.4352;1.2731,1.4643,-.9406;.5245,.8587,-1.131; 0.9781339 0.6561005 0.5313094 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 489 RedAO= T EigKep= 4.69D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148197599478 -783.181120971111 -0.032923371633 -783.181284215473 -0.000163244361 -783.181436767454 -0.000152551982 -783.181445197172 -0.000008429718 -783.181446077221 -0.000000880049 -783.181446092483 -0.000000015262 -783.181446100092 -0.000000007609 -783.181446100135 -0.000000000043 -783.181446100 9 7.805283650812e+02 -3.200291674394e+03 9.726685994590e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2289.500S Wed Jun 28 09:44:05 2023 -24.63830 -24.63826 -24.63150 -19.12087 -19.11749 -19.11741 -19.11686 -19.11121 -19.10916 -6.83800 -1.18724 -1.14664 -1.14210 -1.01814 -1.00700 -1.00537 -1.00092 -0.99596 -0.98729 -0.56622 -0.53248 -0.52952 -0.52341 -0.51962 -0.51504 -0.50986 -0.49109 -0.48474 -0.43320 -0.42094 -0.41139 -0.40973 -0.40601 -0.39780 -0.39409 -0.39000 -0.37910 -0.37455 -0.36307 -0.34998 -0.32316 -0.32113 -0.31780 -0.31530 -0.31323 -0.30818 -0.00237 0.02582 0.03094 0.03297 0.06899 0.08240 0.08808 0.09780 0.10415 0.13034 0.13574 0.13851 0.14631 0.14937 0.15493 0.15914 0.17538 0.17822 0.18139 0.18886 0.19530 0.20590 0.21263 0.22128 0.22757 0.22915 0.23507 0.23900 0.24420 0.24682 0.25086 0.26297 0.26625 0.26829 0.27435 0.27699 0.28019 0.28799 0.29263 0.30479 0.31245 0.32550 0.34647 0.34765 0.36191 0.38675 0.39600 0.39957 0.41431 0.41846 0.42075 0.43360 0.44250 0.46538 0.47823 0.48874 0.51083 0.51398 0.52606 0.53323 0.53784 0.54741 0.54845 0.55316 0.55849 0.56884 0.59013 0.59563 0.60286 0.61688 0.62514 0.63206 0.65852 0.66860 0.68078 0.68656 0.69828 0.71088 0.71878 0.73870 0.74597 0.76124 0.78649 0.80060 0.80656 0.80782 0.83178 0.84969 0.86125 0.87336 0.88922 0.89546 0.90908 0.91620 0.92155 0.92652 0.93909 0.96079 0.96678 0.97409 0.97919 0.98310 1.00766 1.01101 1.01277 1.03074 1.03594 1.05164 1.05714 1.06308 1.07504 1.08093 1.08968 1.10050 1.11357 1.11799 1.13600 1.13996 1.15590 1.16120 1.16507 1.18569 1.18925 1.20232 1.20843 1.22160 1.23310 1.24844 1.25579 1.26854 1.27703 1.28342 1.29090 1.29597 1.31909 1.32989 1.34154 1.34985 1.35110 1.35324 1.36718 1.37317 1.38487 1.40235 1.41852 1.42582 1.43798 1.44636 1.46244 1.46472 1.47855 1.49646 1.50105 1.52439 1.52918 1.54418 1.55166 1.57202 1.60021 1.61011 1.61868 1.64245 1.65994 1.66128 1.67367 1.69156 1.70899 1.72761 1.73858 1.75921 1.77556 1.81894 1.85191 1.85738 1.88563 1.90321 1.91022 1.97263 1.99204 2.01162 2.05042 2.06797 2.07950 2.11953 2.15438 2.18588 2.20661 2.22008 2.23438 2.25807 2.29746 2.30404 2.32611 2.34566 2.50374 2.53863 2.57415 2.66848 2.68552 2.70447 2.70836 2.73280 2.74891 2.77465 2.80048 2.81135 2.82000 2.82745 2.87028 2.92208 2.97416 3.00028 3.04462 3.10564 3.13266 3.15060 3.17908 3.22248 3.23586 3.25986 3.29100 3.29656 3.32761 3.34240 3.34800 3.35018 3.36895 3.39091 3.41600 3.43437 3.44070 3.45056 3.47374 3.49400 3.49474 3.51310 3.51861 3.54933 3.58289 3.59586 3.60702 3.62731 3.65427 3.78333 3.83173 3.87204 3.90584 3.94316 3.96645 4.02517 4.04305 4.04557 4.08676 4.09878 4.13602 4.15777 4.17210 4.17959 4.19360 4.20996 4.25274 4.26870 4.33648 4.34268 4.36353 4.38154 4.41473 4.63991 4.64645 4.65643 4.66245 4.68206 4.69052 4.69869 4.71932 4.72654 4.73800 4.74894 4.77477 4.78393 4.80973 4.81864 4.84784 4.86908 4.87839 4.89363 4.90988 4.91411 4.93528 4.97698 4.99886 5.00073 5.01601 5.02129 5.02839 5.03563 5.04160 5.05226 5.07712 5.08580 5.09502 5.16272 5.17796 5.19904 5.20543 5.22382 5.24506 5.25118 5.27415 5.27714 5.28835 5.30105 5.30496 5.31794 5.34006 5.34618 5.35461 5.37315 5.37918 5.40284 5.42808 5.44269 5.45574 5.46362 5.46843 5.49087 5.51657 5.56404 5.59044 5.60035 5.60835 5.62228 5.63703 5.64345 5.66079 5.68800 5.72215 5.74154 5.75232 5.79997 5.81676 5.83890 5.86006 5.87540 5.91699 5.98647 6.07380 6.42384 6.46515 6.48566 6.49799 6.56376 6.60238 6.65459 6.65940 6.66152 6.66962 6.69153 6.71618 6.73893 6.75378 6.76878 6.85739 6.87133 6.89821 6.94252 6.96192 6.98013 6.99658 7.02041 7.02367 7.04909 7.07230 7.07839 7.09514 7.11380 7.12737 7.13869 7.14968 7.22178 7.32016 7.36513 7.39185 7.42765 7.44220 7.64592 8.04578 8.07041 14.34030 14.35879 14.35966 14.37660 14.38045 14.38381 14.39149 14.39549 14.40541 14.42988 14.43223 14.44943 14.45749 14.46657 14.47240 14.48370 14.50784 14.56104 14.64622 14.66045 14.68050 14.68896 14.70736 14.73068 14.98878 15.06894 15.09850 15.10048 15.10998 15.13578 16.00174 19.33871 19.34931 19.36756 19.37302 19.38658 19.40088 19.40747 19.43110 19.45330 19.49132 19.51275 19.57404 19.58382 19.62794 19.64595 50.00894 50.01415 50.05197 50.05793 50.07401 50.18318 66.99090 67.07093 67.07517 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.231484 -0.535582 -0.535296 -0.451242 -0.918837 0.280288 0.337264 0.472304 0.436209 -0.753363 0.366095 -0.684438 0.287897 0.355537 0.367494 -0.773315 0.286467 -0.756124 0.392805 -0.872440 0.466793 -1.00000 1.7998 -1.1372 -3.4637 4.0657 -92.5815 -89.5528 -68.4143 -4.2030 -6.1831 0.6241 -9.0653 -6.0366 15.1019 -4.2030 -6.1831 0.6241 -20.6730 -50.5031 -21.2394 21.3348 6.3180 -16.0171 -6.8244 -10.2669 -11.9373 19.0177 -1685.4710 -1040.6155 -447.3975 -38.3402 -35.3654 81.1819 4.7259 -52.2314 -6.4770 -435.6037 -277.2201 -238.1156 29.2119 -26.6187 -25.8535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF13 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1814461 RMSD=5.129e-09 Dipole=-0.2770051,-0.9216596,1.2776563 Quadrupole=-8.2950021,6.437147,1.8578551,3.5363423,-3.5250118,-6.7193415 PG=C01 [X(B1F3H11O6)] 0 -1.581463576 0.2280812438 -0.6101576238 0 -1.5309045646 1.1487025263 0.4740454851 0 -2.86829593 0.2777685693 -1.1994112361 0 -0.6448775839 0.6934762423 -1.6149602484 0 -1.2404087775 -1.0776890916 -0.1215239171 0 -1.4266775467 -1.756946011 -0.7803540218 0 -0.0261009828 1.5463538795 1.6202064973 0 1.458724188 0.1989237038 2.6827179271 0 1.6693597678 -1.3602041421 1.2476783757 0 1.0096750378 -1.454361779 -2.6694619427 0 0.3961309616 -0.74125543 -2.4335019375 0 2.0420605228 1.0617789632 -0.5725370499 0 1.2215838907 1.1979242965 -1.0706800932 0 1.4519118598 -1.6485762107 -1.8302972562 0 1.9848951834 0.1146314113 -0.3220942137 0 1.8543108368 -0.664146844 2.9420325202 0 1.2036591221 -1.0775725921 3.5224944676 0 0.8865986476 1.7177225084 1.9017719367 0 1.3906071165 1.6101588837 1.0665609698 0 1.4812058751 -1.5600444737 0.3067973706 0 0.5171298727 -1.4019905101 0.2120991849