Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF23 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7582,1.5684,1.2659;1.3942,.7955,1.5521;1.0478,1.8096,.2937;1.682,-1.098,2.0393;-.5528,1.9411,-2.7538;-1.1698,1.3999,-2.2395;-1.4864,.3679,1.0861;-.1687,1.1449,1.2017;-.2666,1.3596,-3.4659;-2.2475,.9106,1.3188;2.2893,-.363,1.7933;2.5595,-.5655,.8766;.4719,-2.3351,2.3477;-.1523,-1.9105,2.9455;.0154,-2.3354,1.5;1.5589,2.016,-1.0737;2.0204,1.1711,-1.2262;.7937,2.0058,-1.6987;2.6322,-.6197,-.9903;1.8545,-1.1381,-1.2223;3.3607,-1.0354,-1.4625;-1.7111,-.4599,-.0864;-2.6212,-1.4907,.1627;-2.2154,.3008,-1.1727;-.4775,-1.0162,-.4595; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071879/Gau-40513.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071879/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF23 #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 7H2O-BF3/ CONF23 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 24 8 10 22 12 19 14 15 17 18 19 20 21 23 24 25 1.0411 1.0427 1.021 1.4837 1.4743 0.9846 1.7578 0.9686 0.9629 1.7119 1.8545 1.5341 0.9633 1.4528 0.9769 1.8691 0.963 0.9628 0.9747 0.9881 1.9072 0.963 0.9624 1.3974 1.4188 1.4037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 9 8 8 10 2 2 4 11 4 4 14 3 3 17 16 12 12 12 17 17 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 19 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 22 104.969 105.3093 106.8272 104.161 101.2378 104.1711 112.0329 118.834 113.1914 104.5592 100.1435 104.4987 162.5654 104.1702 99.9111 103.846 100.829 108.4684 104.9878 161.1745 94.8047 102.9887 122.1394 102.5082 125.9969 105.1043 112.1575 111.5539 107.7233 107.487 109.1082 108.7474 123.9012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 11 5 1 5 1 1 11 5 1 5 2 3 4 6 8 18 2 3 4 6 8 18 11 16 13 24 7 16 11 16 13 24 7 16 17 12 5 1 4 7 17 12 5 1 4 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.0623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.4383 173.653 175.7831 174.4554 178.2917 183.41 180.0968 180.907 183.2132 182.3497 179.0515 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 18 2 2 12 12 8 8 8 10 10 10 2 4 11 11 11 3 18 16 16 16 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 11 11 12 12 12 16 16 17 17 17 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 24 24 13 13 13 13 22 22 22 22 22 22 12 12 19 19 19 17 17 19 19 19 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 14 15 14 15 23 24 25 23 24 25 19 19 17 20 21 19 19 12 20 21 6 6 6 147.1967 -76.5178 -102.9646 33.3208 -123.7104 -16.5714 -12.7279 94.4111 19.1783 128.4359 -91.0399 18.2176 -25.3315 81.2234 -133.0102 -26.4553 90.695 -16.1262 -44.375 62.0394 -147.6705 -41.2562 155.395 -83.9612 35.3147 -70.0387 50.6051 169.8811 -15.4845 92.5769 34.1111 -69.9193 172.6464 9.2645 -103.3852 -29.7389 74.7199 -165.8692 77.6135 -159.0467 -41.0531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 808.4311452733 25 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= 326 RedAO= T EigKep= 1.35D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 37 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00106 0.00299 0.00331 0.00365 0.00653 0.00856 0.01221 0.01249 0.01372 0.01847 0.02260 0.02350 0.02673 0.02885 0.03011 0.03651 0.03757 0.04377 0.04694 0.05100 0.05404 0.05495 0.05773 0.06459 0.06663 0.06926 0.07501 0.07720 0.08169 0.08295 0.09034 0.09459 0.09723 0.10235 0.10597 0.11211 0.11431 0.11920 0.12341 0.13099 0.14066 0.14583 0.15715 0.16315 0.17949 0.19896 0.20364 0.22497 0.27924 0.33488 0.37196 0.39099 0.40971 0.42681 0.45022 0.48266 0.49996 0.50566 0.51184 0.51630 0.53454 0.54848 0.54894 0.54911 0.55025 0.55828 0.59490 0.82726 -2.74542653e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1.94236 1.95341 1.92645 2.92482 2.87655 1.85839 3.41802 1.83944 1.82486 3.33412 3.42721 2.93842 1.82327 2.72647 1.84802 3.59483 1.82501 1.83585 1.85173 1.86253 3.48547 1.83731 1.82446 2.66179 2.70231 2.71440 1.82816 1.86125 1.85241 1.83314 1.74162 1.95435 1.97660 2.12350 1.96461 1.81225 1.70478 1.81243 2.72593 1.93801 1.64761 1.82931 1.71165 1.83190 1.83556 2.78921 1.66975 1.66971 2.21265 1.79113 2.17657 1.84722 1.96652 1.96356 1.87740 1.88263 1.89383 1.87688 2.27449 3.00672 3.01017 2.92562 3.05334 3.10438 2.99363 3.18467 3.08501 3.07503 3.17114 3.16996 3.15321 2.74595 -1.10597 -1.60719 0.82407 -2.29636 -0.45426 -0.37151 1.47058 0.56490 2.43693 -1.36645 0.50558 -0.92952 0.83458 -2.85353 -1.08944 2.67272 0.65859 -0.98702 0.86387 -2.71734 -0.86646 2.77470 -1.37557 0.68824 -1.07658 1.05633 3.12014 -0.48737 1.36901 1.04788 -0.75556 -2.75604 0.08711 -1.79740 -0.69413 1.00091 3.08995 0.54096 2.72062 -1.52314 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00000 -0.00006 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00002 -0.00004 -0.00003 -0.00001 -0.00005 -0.00007 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00005 -0.00011 0.00017 0.00045 0.00030 -0.00001 0.00025 -0.00003 -0.00001 0.00058 0.00014 -0.00088 0.00001 0.00008 -0.00003 0.00029 -0.00001 -0.00000 -0.00003 -0.00004 0.00060 -0.00002 -0.00000 0.00001 0.00005 -0.00016 0.00008 0.00016 -0.00004 0.00003 0.00023 -0.00045 0.00070 -0.00014 -0.00011 -0.00001 -0.00060 -0.00011 0.00061 -0.00009 -0.00009 0.00009 -0.00010 -0.00020 -0.00002 0.00003 -0.00015 0.00007 0.00051 -0.00080 0.00012 -0.00004 -0.00007 0.00002 0.00003 -0.00004 0.00011 -0.00004 0.00010 -0.00002 0.00004 0.00010 -0.00044 0.00019 -0.00002 -0.00002 0.00003 0.00004 -0.00001 -0.00023 -0.00054 -0.00038 0.00023 -0.00016 0.00046 0.00020 -0.00010 0.00023 -0.00007 0.00051 0.00043 0.00031 0.00023 -0.00008 -0.00030 -0.00001 -0.00023 -0.00011 0.00032 -0.00040 -0.00034 0.00023 0.00029 -0.00007 -0.00016 -0.00018 0.00085 0.00075 0.00073 -0.00089 -0.00110 0.00087 0.00168 0.00144 -0.00157 -0.00132 0.00156 0.00150 0.00078 -0.00055 -0.00066 -0.00057 -0.00004 -0.00004 0.00006 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00014 0.00002 -0.00034 -0.00001 -0.00007 0.00001 -0.00020 -0.00003 -0.00002 -0.00002 -0.00002 0.00036 -0.00002 -0.00002 0.00001 -0.00006 -0.00009 0.00002 -0.00000 0.00010 -0.00007 -0.00005 -0.00018 0.00025 -0.00006 0.00006 -0.00023 -0.00021 -0.00000 0.00022 -0.00006 0.00008 0.00001 -0.00012 0.00005 -0.00009 0.00003 -0.00002 -0.00012 0.00027 -0.00024 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00001 -0.00008 -0.00001 0.00005 0.00014 -0.00001 0.00036 -0.00013 0.00005 -0.00006 0.00005 0.00037 0.00004 0.00023 -0.00036 -0.00009 -0.00026 0.00001 -0.00009 -0.00019 0.00001 -0.00009 0.00044 0.00031 0.00041 0.00028 -0.00009 -0.00024 0.00005 -0.00011 0.00030 0.00063 -0.00018 -0.00012 0.00006 0.00012 -0.00013 -0.00014 -0.00011 0.00033 0.00031 0.00034 -0.00029 -0.00060 0.00026 0.00051 0.00052 -0.00123 -0.00121 0.00119 0.00103 0.00077 -0.00056 -0.00057 -0.00061 -0.00009 -0.00015 0.00024 0.00044 0.00030 -0.00002 0.00027 -0.00004 -0.00003 0.00072 0.00016 -0.00122 0.00000 0.00001 -0.00002 0.00009 -0.00004 -0.00002 -0.00004 -0.00006 0.00096 -0.00004 -0.00002 0.00001 -0.00000 -0.00025 0.00010 0.00016 0.00006 -0.00004 0.00018 -0.00064 0.00095 -0.00021 -0.00005 -0.00024 -0.00081 -0.00012 0.00083 -0.00015 -0.00001 0.00010 -0.00022 -0.00016 -0.00012 0.00006 -0.00017 -0.00004 0.00079 -0.00103 0.00011 -0.00006 -0.00008 0.00005 0.00006 -0.00006 0.00008 -0.00005 0.00002 -0.00003 0.00009 0.00024 -0.00044 0.00055 -0.00015 0.00003 -0.00004 0.00009 0.00036 -0.00018 -0.00032 -0.00075 0.00014 -0.00042 0.00047 0.00010 -0.00029 0.00024 -0.00016 0.00095 0.00074 0.00072 0.00050 -0.00017 -0.00054 0.00004 -0.00033 0.00020 0.00095 -0.00058 -0.00046 0.00029 0.00041 -0.00019 -0.00030 -0.00029 0.00117 0.00107 0.00108 -0.00119 -0.00170 0.00113 0.00220 0.00196 -0.00280 -0.00253 0.00274 0.00253 0.00156 -0.00111 -0.00123 -0.00119 1.94226 1.95326 1.92668 2.92525 2.87685 1.85837 3.41829 1.83940 1.82483 3.33484 3.42736 2.93720 1.82327 2.72648 1.84800 3.59493 1.82498 1.83583 1.85169 1.86246 3.48643 1.83728 1.82444 2.66180 2.70231 2.71415 1.82826 1.86140 1.85246 1.83310 1.74181 1.95371 1.97755 2.12329 1.96456 1.81201 1.70398 1.81232 2.72676 1.93786 1.64760 1.82941 1.71143 1.83174 1.83544 2.78926 1.66958 1.66967 2.21343 1.79009 2.17668 1.84716 1.96644 1.96360 1.87746 1.88257 1.89392 1.87684 2.27452 3.00669 3.01026 2.92585 3.05289 3.10493 2.99348 3.18470 3.08497 3.07512 3.17149 3.16978 3.15289 2.74521 -1.10582 -1.60761 0.82455 -2.29625 -0.45456 -0.37127 1.47043 0.56585 2.43767 -1.36573 0.50608 -0.92969 0.83404 -2.85350 -1.08977 2.67291 0.65954 -0.98760 0.86341 -2.71705 -0.86605 2.77451 -1.37587 0.68795 -1.07541 1.05740 3.12121 -0.48856 1.36731 1.04901 -0.75337 -2.75407 0.08430 -1.79993 -0.69139 1.00344 3.09150 0.53985 2.71939 -1.52433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000016 0.001329 0.000416 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.212948e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 24 8 10 22 12 19 14 15 17 18 19 20 21 23 24 25 1.0279 1.0337 1.0194 1.5477 1.5222 0.9834 1.8087 0.9734 0.9657 1.7643 1.8136 1.5549 0.9648 1.4428 0.9779 1.9023 0.9658 0.9715 0.9799 0.9856 1.8444 0.9723 0.9655 1.4086 1.43 1.4364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 3 6 6 9 8 8 10 2 2 4 11 4 4 14 3 3 17 16 12 12 12 17 17 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 19 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 22 104.7456 106.6416 106.1351 105.0314 99.7875 111.976 113.2507 121.6674 112.5638 103.8345 97.6769 103.8448 156.1842 111.0398 94.4012 104.812 98.0704 104.9602 105.1696 159.8099 95.6695 95.6674 126.7754 102.624 124.7082 105.8381 112.6731 112.5035 107.567 107.867 108.5086 107.5375 130.3187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 5 1 5 1 1 11 5 1 2 3 4 6 8 18 2 3 4 6 8 11 16 13 24 7 16 11 16 13 24 7 17 12 5 1 4 7 17 12 5 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.2723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.4698 167.6254 174.9434 177.8678 171.5226 182.4681 176.758 176.1863 181.6927 181.6253 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 18 2 2 12 12 8 8 8 10 10 10 2 4 11 11 11 3 18 16 16 16 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 11 11 12 12 12 16 16 17 17 17 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 24 24 13 13 13 13 22 22 22 22 22 22 12 12 19 19 19 17 17 19 19 19 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 14 15 14 15 23 24 25 23 24 25 19 19 17 20 21 19 19 12 20 21 6 6 157.3315 -63.3673 -92.0853 47.2159 -131.5715 -26.0274 -21.2859 84.2582 32.3664 139.6256 -78.2918 28.9675 -53.2576 47.8176 -163.4954 -62.4202 153.1353 37.7343 -56.5521 49.4958 -155.6924 -49.6444 158.9788 -78.8141 39.433 -61.6835 60.5235 178.7707 -27.9242 78.4387 60.0393 -43.2907 -157.9093 4.9908 -102.9833 -39.771 57.3482 177.0409 30.9948 155.8799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0257916980 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7582,1.5684,1.2659;1.3942,.7955,1.5521;1.0478,1.8096,.2937;1.682,-1.098,2.0393;-.5528,1.9411,-2.7538;-1.1698,1.3999,-2.2395;-1.4864,.368,1.0861;-.1687,1.1449,1.2017;-.2666,1.3596,-3.4659;-2.2475,.9106,1.3188;2.2893,-.363,1.7933;2.5595,-.5655,.8766;.4719,-2.3351,2.3477;-.1523,-1.9105,2.9455;.0154,-2.3354,1.5;1.5589,2.0161,-1.0737;2.0204,1.1711,-1.2262;.7937,2.0058,-1.6987;2.6323,-.6197,-.9903;1.8545,-1.1381,-1.2223;3.3606,-1.0354,-1.4625;-1.7111,-.4599,-.0864;-2.6212,-1.4907,.1627;-2.2154,.3008,-1.1727;-.4775,-1.0162,-.4594; 0.000000 1.041067 0.000000 1.042717 1.652833 0.000000 2.925913 1.976201 3.450091 0.000000 4.244495 4.862515 3.444818 6.099535 0.000000 4.004131 4.616858 3.391568 5.716657 0.968568 0.000000 2.551719 2.949213 3.021321 3.618882 4.253374 3.496350 0.000000 1.020995 1.639371 1.657126 3.026088 4.053085 3.592891 1.534085 0.000000 4.846039 5.315729 4.008143 6.335951 0.962921 1.523707 4.815827 4.673594 0.000000 3.077226 3.650999 3.566239 4.471531 4.529910 3.749950 0.963296 2.095256 5.198018 0.000000 2.520447 1.483712 2.917198 0.984625 5.836303 5.597878 3.910260 2.943704 6.095830 4.735994 0.000000 2.819489 1.914747 2.875002 1.550948 5.398971 5.242135 4.157421 3.236342 5.527193 5.047905 0.976895 0.000000 4.060723 3.359228 4.661462 1.757833 6.735122 6.139067 3.568389 3.719481 6.927836 4.357625 2.738515 3.107061 0.000000 3.968926 3.414041 4.723475 2.201379 6.890380 6.235221 3.229325 3.518056 7.198122 3.872301 3.111860 3.666504 0.962971 0.000000 3.980679 3.421441 4.438681 2.144676 6.058570 5.416728 3.120072 3.497934 6.196206 3.961096 3.024378 3.161267 0.962826 1.515955 0.000000 2.513017 2.900236 1.474305 4.404854 2.699625 3.030632 4.081012 2.986755 3.080010 4.629764 3.796392 3.386539 5.640929 5.873636 5.285945 0.000000 2.821632 2.872625 1.914060 3.990838 3.089936 3.355038 4.276575 3.269140 3.206573 4.975901 3.397515 2.779934 5.240646 5.623158 4.873165 0.974718 0.000000 2.996928 3.520369 2.018122 4.939131 1.711907 2.124856 3.954308 3.174848 2.159856 4.421978 4.476802 4.044895 5.943117 6.148239 5.448246 0.988082 1.557089 0.000000 3.659331 3.162186 3.171886 3.210969 4.451111 4.482744 4.717011 3.970418 4.295300 5.611242 2.816385 1.869119 4.330361 4.991032 3.999125 2.847167 1.907164 3.282577 0.000000 3.836435 3.412889 3.411465 3.266385 4.197908 4.077104 4.331085 3.896312 3.971347 5.242215 3.143802 2.286964 4.011118 4.689776 3.496624 3.171493 2.315231 3.352082 0.963042 0.000000 4.582221 4.038127 4.065402 3.883807 5.083560 5.201899 5.653164 4.930293 4.786119 6.555440 3.492812 2.516707 4.954910 5.704066 4.653655 3.564960 2.592516 3.986715 0.962425 1.528642 0.000000 3.469819 3.728734 3.592567 4.054478 3.771129 2.896123 1.452774 2.571699 4.101009 2.034873 4.421025 4.379047 3.769215 3.704923 3.002492 4.218748 4.228830 3.866932 4.439259 3.803077 5.286494 0.000000 4.689818 4.824943 4.936624 4.710949 4.955942 4.028952 2.365320 3.747059 5.180272 2.691156 5.295547 5.310801 3.880017 3.743704 3.074639 5.594536 5.527937 5.229883 5.448517 4.698290 6.215338 1.397435 0.000000 4.049143 4.549567 3.882704 5.240563 2.820377 1.854502 2.374487 3.246449 3.190240 2.565278 5.434148 5.267773 5.153978 5.109408 4.366878 4.146961 4.324574 3.498344 4.937638 4.317052 5.741226 1.418845 2.271020 0.000000 3.344228 3.291194 3.298365 3.303632 3.743755 3.079864 2.307030 2.743237 3.837721 3.163495 3.627217 3.348365 3.243617 3.535392 2.412998 3.703939 3.407638 3.504929 3.179585 2.456641 3.967113 1.403667 2.281957 2.294249 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6995,.8926,1.8226;1.5988,.8535,1.2997;.1357,1.6216,1.3348;2.8614,-.1158,.1285;-2.9573,1.6875,-.1804;-2.785,.7351,-.1438;-.3506,-1.3588,1.2395;.2437,-.0031,1.6425;-3.0208,1.8793,-1.1219;-.8899,-1.7398,1.9409;2.7848,.8251,.4086;2.4231,1.2846,-.3739;2.8018,-1.7993,-.3736;2.6393,-2.2832,.443;1.949,-1.8088,-.8206;-.539,2.6554,.5289;-.0136,2.6201,-.2913;-1.4329,2.32,.2743;1.2437,2.0483,-1.6065;.8075,1.2814,-1.9925;1.5519,2.5658,-2.3571;-.9439,-1.4996,-.079;-.9372,-2.8252,-.5212;-2.2901,-1.0515,-.0954;-.1962,-.7142,-.9702; 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0.6889261 0.6547638 0.4314232 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.24D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 8.66544088e-01 1.42716417e+00 -1.19400153e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000634652 0.000173967 0.000704715 -0.001605178 0.002494584 -0.000790680 -0.000663238 -0.000314535 0.002710969 -0.000310391 -0.000622478 0.000796176 0.000575908 0.002593974 -0.000416245 -0.003322331 -0.002481206 0.003062398 0.000006529 0.001172403 0.001872458 0.000218908 -0.000453600 -0.000535815 0.000916754 -0.001196181 -0.003232865 -0.001593999 -0.000181709 -0.000365158 0.002291654 -0.000953898 0.001299192 0.000945712 0.000131483 -0.002338360 0.003030204 -0.001442942 0.001543403 -0.002285911 0.001264874 0.002920734 -0.002194820 0.000273701 -0.005344729 0.001311524 0.001418023 -0.001347715 0.001707005 -0.002333449 0.000244738 -0.000216136 0.000848905 -0.000284985 0.000153302 0.003574135 0.002455683 -0.004500054 -0.001865783 -0.000469748 0.003240198 -0.001081095 -0.001608700 0.002623220 0.004443629 0.005277441 -0.007686964 -0.008176033 0.003126823 -0.002911931 0.006587200 -0.007517803 0.009635383 -0.003873967 -0.001761926 0.009635383 0.002903081 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074755925243 -860.074757365723 -0.000001440480 -860.074757365354 0.000000000369 -860.074757383060 -0.000000017706 -860.074757383268 -0.000000000208 -860.074757383297 -0.000000000029 -860.074757383 6 8.572786757504e+02 -3.663795076318e+03 1.133942776582e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT18253.900S Tue Apr 25 10:35:58 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.704490 0.459928 0.490121 0.414827 -0.674440 0.339207 -0.846358 0.524654 0.316087 0.342607 -0.739772 0.367318 -0.562676 0.294407 0.288156 -0.792409 0.372958 0.462408 -0.649798 0.319136 0.364580 0.992684 -0.467558 -0.459943 -0.451635 -0.00000 -24.65527 -24.64723 -24.63979 -19.17321 -19.13957 -19.13312 -19.13228 -19.12905 -19.12683 -19.12651 -6.85934 -1.20211 -1.16175 -1.15356 -1.07843 -1.03046 -1.02591 -1.02231 -1.01328 -1.01200 -1.00601 -0.58481 -0.57365 -0.56258 -0.55043 -0.54807 -0.54184 -0.53654 -0.53138 -0.52202 -0.50237 -0.49809 -0.44405 -0.43308 -0.42836 -0.42099 -0.41745 -0.41633 -0.40517 -0.40325 -0.39699 -0.38835 -0.38640 -0.37313 -0.36478 -0.33584 -0.33468 -0.33086 -0.32827 -0.32808 -0.32578 -0.00654 0.02033 0.02248 0.03207 0.06132 0.07750 0.07899 0.08839 0.10703 0.11235 0.12171 0.12802 0.13656 0.14423 0.14598 0.14970 0.15366 0.16424 0.17513 0.17913 0.18246 0.18402 0.19354 0.20208 0.20655 0.21600 0.21968 0.23046 0.23361 0.23556 0.24828 0.25047 0.25497 0.25984 0.26339 0.26406 0.27156 0.27712 0.27807 0.29096 0.29543 0.29756 0.30885 0.30992 0.31336 0.31635 0.32147 0.34163 0.34448 0.36005 0.38049 0.38761 0.39438 0.41340 0.42205 0.43929 0.44803 0.45128 0.47448 0.48496 0.50335 0.51871 0.51975 0.53235 0.54524 0.54645 0.55697 0.57588 0.58203 0.58525 0.59194 0.61194 0.62875 0.63464 0.64984 0.66458 0.67797 0.69183 0.69480 0.76443 0.93536 0.95048 0.95503 0.97078 0.97240 0.98004 0.98710 0.99228 1.01611 1.01932 1.02572 1.03877 1.05123 1.05774 1.06367 1.07029 1.07564 1.09230 1.10662 1.11790 1.13737 1.14906 1.19119 1.21380 1.22546 1.23696 1.27562 1.27874 1.29025 1.30020 1.31733 1.33044 1.33552 1.34676 1.35101 1.35997 1.37074 1.37343 1.39374 1.40172 1.40799 1.42040 1.42610 1.44102 1.45680 1.46365 1.46839 1.48639 1.50146 1.52018 1.52314 1.55562 1.56916 1.57746 1.58859 1.60156 1.61928 1.63684 1.64860 1.67916 1.70479 1.71843 1.73418 1.75233 1.75931 1.79151 1.79541 1.84277 1.88467 1.96240 2.00859 2.02293 2.03670 2.05406 2.06781 2.10986 2.13903 2.19151 2.21440 2.23586 2.25706 2.27988 2.28673 2.31149 2.33724 2.37371 2.38574 2.43672 2.45762 2.51861 2.52413 2.59427 2.60724 2.63065 2.68050 2.68444 2.70895 2.73456 2.75662 2.76749 2.79423 2.84752 2.88579 2.94205 3.07715 3.08338 3.09479 3.10264 3.10525 3.12314 3.13561 3.15140 3.15900 3.17345 3.18028 3.19102 3.21335 3.27968 3.29652 3.31166 3.31566 3.32054 3.34439 3.35197 3.48611 3.52246 3.66835 3.68790 3.70648 3.71110 3.73528 3.78026 3.80870 3.81355 3.81974 3.84097 3.84511 3.86618 3.87141 3.88847 3.89272 3.90409 3.91732 3.92710 3.92878 3.94580 3.95292 3.96155 4.09142 4.20956 4.23531 4.36337 4.64979 4.66204 4.98048 4.99098 5.00204 5.00418 5.02577 5.05886 5.18200 5.31295 5.37290 5.38361 5.39806 5.41213 5.46699 5.55742 5.62325 5.64096 5.64572 5.66009 5.71576 5.72017 5.74516 6.32222 6.34416 6.34532 6.41045 6.42554 6.45491 6.53674 6.64468 6.66728 14.55008 49.87366 49.87920 49.89336 49.90467 49.92890 49.94704 49.98327 66.83036 66.84880 66.86001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.658933 0.451618 0.465813 0.399417 -0.712360 0.364328 -0.832480 0.542051 0.329397 0.343928 -0.709045 0.343696 -0.631735 0.307921 0.305512 -0.778669 0.377593 0.442377 -0.660523 0.317456 0.361738 1.003459 -0.452991 -0.464679 -0.454889 -0.00000 -4.56507794e-01 9.61312411e-01 -5.65865005e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1603 2.4434 -1.4383 3.0635 -71.5431 -91.2095 -56.1379 -3.0685 8.1467 -15.9889 1.4204 -18.2460 16.8257 -3.0685 8.1467 -15.9889 -48.2036 5.3917 -30.7965 3.3419 -22.9473 -9.3425 -2.5437 4.3145 -7.1255 -0.7883 -1387.8733 -1495.9144 -321.6142 -78.4581 208.2941 9.6052 -62.8635 -15.1374 -87.1792 -492.0462 -279.1290 -238.6339 -61.1338 -9.7762 10.2222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0747574 5.716E-9 2.7E-5 -5.2889841,-7.5291044,12.8180884,-10.565808,-10.6502989,2.1129425 C01 [X(B1F3H14O7)] 0.8857934 0.3143231 -0.7545165 0.000002952 0.000002018 -0.000028666 0.000021909 -0.000011931 -0.000007505 0.000026065 0.000000323 -0.000003544 -0.000007610 0.000012748 -0.000016841 -0.000026547 -0.000001738 -0.000012756 -0.000000816 0.000011597 -0.000009215 0.000011302 0.000000995 -0.000021210 -0.000018389 -0.000042784 -0.000003309 -0.000000236 -0.000007430 0.000030441 -0.000010566 -0.000017653 0.000002345 0.000041953 -0.000030405 0.000029199 -0.000047665 0.000053711 -0.000015612 -0.000035264 0.000015117 0.000001757 0.000033116 -0.000004197 -0.000020745 0.000012956 -0.000007837 0.000013019 -0.000014440 0.000022148 0.000022317 -0.000062768 0.000013072 -0.000007203 0.000040614 -0.000014883 -0.000008336 0.000027282 -0.000070767 -0.000002015 0.000030491 0.000014727 0.000001416 -0.000028312 0.000015705 0.000001534 0.000072257 0.000062785 0.000024736 0.000005409 -0.000000316 -0.000005310 -0.000001826 -0.000042397 0.000039313 -0.000071867 0.000027392 -0.000003809 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7685,1.5843,1.229;1.4162,.8583,1.5606;1.1194,1.8415,.2913;1.8399,-1.0236,2.1685;-.639,2.2075,-2.5426;-1.0548,1.3903,-2.2157;-1.4664,.3716,.8306;-.1304,1.1273,1.0796;-.5369,2.0734,-3.4935;-2.2398,.9481,.8521;2.4124,-.2904,1.8495;2.6063,-.5317,.9218;.5983,-2.3185,2.3994;-.0094,-2.0925,3.1152;.114,-2.1035,1.5852;1.6913,2.0113,-1.1091;1.9904,1.0886,-1.2483;.9051,2.1186,-1.6937;2.2563,-.7102,-.9395;1.3492,-1.0442,-.835;2.6907,-1.3151,-1.5539;-1.5759,-.6646,-.1673;-2.6638,-1.5287,.0644;-1.7074,-.1385,-1.4905;-.3645,-1.4355,-.1264; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF23 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7685,1.5843,1.229;1.4162,.8583,1.5606;1.1194,1.8415,.2913;1.8399,-1.0236,2.1685;-.639,2.2075,-2.5426;-1.0548,1.3903,-2.2157;-1.4664,.3716,.8306;-.1304,1.1273,1.0796;-.5369,2.0734,-3.4935;-2.2398,.9481,.8521;2.4124,-.2904,1.8495;2.6063,-.5317,.9218;.5983,-2.3185,2.3994;-.0094,-2.0925,3.1152;.114,-2.1035,1.5852;1.6913,2.0113,-1.1091;1.9904,1.0886,-1.2483;.9051,2.1186,-1.6937;2.2563,-.7102,-.9395;1.3492,-1.0442,-.835;2.6907,-1.3151,-1.5539;-1.5759,-.6646,-.1673;-2.6638,-1.5287,.0644;-1.7074,-.1385,-1.4905;-.3645,-1.4355,-.1264; Optimization 7H2O-BF3/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF23/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 24 8 10 22 12 19 14 15 17 18 19 20 21 23 24 25 1.0279 1.0337 1.0194 1.5477 1.5222 0.9834 1.8087 0.9734 0.9657 1.7643 1.8136 1.5549 0.9648 1.4428 0.9779 1.9023 0.9658 0.9715 0.9799 0.9856 1.8444 0.9723 0.9655 1.4086 1.43 1.4364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 9 8 8 10 2 2 4 11 4 4 14 3 3 17 16 12 12 12 17 17 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 19 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 22 104.7456 106.6416 106.1351 105.0314 99.7875 111.976 113.2507 121.6674 112.5638 103.8345 97.6769 103.8448 156.1842 111.0398 94.4012 104.812 98.0704 104.9602 105.1696 159.8099 95.6695 95.6674 126.7754 102.624 124.7082 105.8381 112.6731 112.5035 107.567 107.867 108.5086 107.5375 130.3187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 11 5 1 5 1 1 11 5 1 5 2 3 4 6 8 18 2 3 4 6 8 18 11 16 13 24 7 16 11 16 13 24 7 16 17 12 5 1 4 7 17 12 5 1 4 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.2723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.4698 167.6254 174.9434 177.8678 171.5226 182.4681 176.758 176.1863 181.6927 181.6253 180.6655 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 18 2 2 12 12 8 8 8 10 10 10 2 4 11 11 11 3 18 16 16 16 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 11 11 12 12 12 16 16 17 17 17 22 22 22 7 7 7 7 11 11 11 11 16 16 16 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00059 0.00069 0.00120 0.00177 0.00215 0.00270 0.00403 0.00469 0.00533 0.00584 0.00711 0.00726 0.00758 0.00863 0.00928 0.00963 0.01098 0.01177 0.01253 0.01441 0.01510 0.01585 0.01825 0.01875 0.02030 0.02077 0.02106 0.02351 0.02590 0.02692 0.02939 0.03145 0.03291 0.03368 0.04173 0.05111 0.05658 0.05852 0.06147 0.06908 0.07163 0.07500 0.07603 0.08616 0.08723 0.12465 0.13544 0.16927 0.21937 0.24143 0.24244 0.29720 0.31332 0.32895 0.35324 0.38201 0.44220 0.45463 0.46187 0.46577 0.48828 0.49279 0.49494 0.52558 0.52613 0.52639 0.52695 0.59838 Angle between quadratic step and forces= 77.22 degrees. 1 2 3 0.00107926 0.00000525 0.00000000 0.00000557 0.00000151 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1.94236 1.95341 1.92645 2.92482 2.87655 1.85839 3.41802 1.83944 1.82486 3.33412 3.42721 2.93842 1.82327 2.72647 1.84802 3.59483 1.82501 1.83585 1.85173 1.86253 3.48547 1.83731 1.82446 2.66179 2.70231 2.71440 1.82816 1.86125 1.85241 1.83314 1.74162 1.95435 1.97660 2.12350 1.96461 1.81225 1.70478 1.81243 2.72593 1.93801 1.64761 1.82931 1.71165 1.83190 1.83556 2.78921 1.66975 1.66971 2.21265 1.79113 2.17657 1.84722 1.96652 1.96356 1.87740 1.88263 1.89383 1.87688 2.27449 3.00672 3.01017 2.92562 3.05334 3.10438 2.99363 3.18467 3.08501 3.07503 3.17114 3.16996 3.15321 2.74595 -1.10597 -1.60719 0.82407 -2.29636 -0.45426 -0.37151 1.47058 0.56490 2.43693 -1.36645 0.50558 -0.92952 0.83458 -2.85353 -1.08944 2.67272 0.65859 -0.98702 0.86387 -2.71734 -0.86646 2.77470 -1.37557 0.68824 -1.07658 1.05633 3.12014 -0.48737 1.36901 1.04788 -0.75556 -2.75604 0.08711 -1.79740 -0.69413 1.00091 3.08995 0.54096 2.72062 -1.52314 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00000 -0.00006 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00002 -0.00004 -0.00003 -0.00001 -0.00005 -0.00007 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00005 0.00018 0.00042 -0.00064 0.00002 -0.00027 -0.00003 -0.00004 0.00090 0.00032 -0.00104 -0.00001 -0.00021 0.00004 -0.00215 -0.00007 -0.00003 -0.00005 -0.00008 0.00145 -0.00007 -0.00005 0.00011 -0.00014 -0.00026 0.00005 0.00030 -0.00002 -0.00014 -0.00074 -0.00197 0.00148 -0.00008 0.00005 -0.00102 -0.00167 -0.00018 0.00251 -0.00093 0.00048 0.00007 -0.00025 0.00076 -0.00014 0.00081 -0.00090 0.00033 0.00270 -0.00177 -0.00083 -0.00005 -0.00007 0.00021 0.00012 -0.00015 -0.00004 -0.00008 0.00007 -0.00045 0.00007 0.00074 -0.00005 0.00095 -0.00041 0.00015 -0.00055 0.00039 0.00053 0.00009 -0.00027 -0.00203 -0.00022 -0.00174 0.00007 0.00092 0.00003 0.00089 0.00000 0.00189 0.00177 0.00161 0.00148 -0.00065 -0.00083 0.00059 0.00041 -0.00143 0.00119 -0.00026 0.00001 0.00157 0.00185 -0.00036 -0.00045 -0.00035 0.00225 0.00217 0.00226 -0.00517 -0.00678 0.00402 0.00589 0.00445 -0.00775 -0.00845 0.00832 0.00822 0.00597 -0.00139 -0.00144 -0.00160 -0.00008 0.00005 0.00018 0.00042 -0.00065 0.00002 -0.00027 -0.00003 -0.00004 0.00090 0.00032 -0.00104 -0.00001 -0.00021 0.00005 -0.00215 -0.00007 -0.00003 -0.00006 -0.00008 0.00145 -0.00007 -0.00005 0.00011 -0.00014 -0.00026 0.00005 0.00030 -0.00002 -0.00015 -0.00074 -0.00197 0.00148 -0.00008 0.00005 -0.00102 -0.00167 -0.00019 0.00250 -0.00093 0.00048 0.00007 -0.00025 0.00076 -0.00013 0.00081 -0.00090 0.00033 0.00270 -0.00177 -0.00083 -0.00005 -0.00007 0.00021 0.00012 -0.00015 -0.00004 -0.00008 0.00007 -0.00045 0.00006 0.00074 -0.00005 0.00095 -0.00041 0.00016 -0.00055 0.00039 0.00053 0.00009 -0.00027 -0.00203 -0.00022 -0.00174 0.00007 0.00092 0.00003 0.00089 -0.00000 0.00189 0.00176 0.00161 0.00148 -0.00065 -0.00083 0.00059 0.00041 -0.00143 0.00119 -0.00026 0.00001 0.00157 0.00184 -0.00036 -0.00045 -0.00035 0.00225 0.00217 0.00227 -0.00518 -0.00678 0.00402 0.00589 0.00445 -0.00775 -0.00845 0.00832 0.00823 0.00597 -0.00139 -0.00144 -0.00160 1.94227 1.95346 1.92663 2.92524 2.87590 1.85841 3.41775 1.83941 1.82482 3.33502 3.42752 2.93738 1.82326 2.72626 1.84807 3.59268 1.82495 1.83582 1.85168 1.86245 3.48692 1.83724 1.82441 2.66190 2.70217 2.71414 1.82820 1.86155 1.85239 1.83300 1.74088 1.95238 1.97808 2.12342 1.96465 1.81123 1.70312 1.81225 2.72843 1.93708 1.64810 1.82938 1.71140 1.83266 1.83542 2.79002 1.66885 1.67004 2.21534 1.78935 2.17574 1.84717 1.96645 1.96377 1.87751 1.88249 1.89379 1.87680 2.27456 3.00627 3.01023 2.92636 3.05329 3.10533 2.99322 3.18483 3.08446 3.07542 3.17167 3.17005 3.15293 2.74392 -1.10619 -1.60893 0.82414 -2.29544 -0.45424 -0.37062 1.47058 0.56679 2.43869 -1.36484 0.50706 -0.93017 0.83374 -2.85294 -1.08903 2.67129 0.65977 -0.98728 0.86388 -2.71577 -0.86461 2.77435 -1.37601 0.68789 -1.07433 1.05850 3.12240 -0.49255 1.36223 1.05191 -0.74967 -2.75159 0.07935 -1.80584 -0.68581 1.00914 3.09592 0.53957 2.71918 -1.52475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000016 0.003889 0.001080 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.493247e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 812.5148302306 25 25 25 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) -0.0264379209 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.027851 0.000000 1.033700 1.632752 0.000000 2.971752 2.022508 3.500264 0.000000 4.073672 4.783356 3.355158 6.227294 0.000000 3.902333 4.544154 3.349007 5.781643 0.973389 0.000000 2.573721 3.013158 3.022849 3.829865 3.928573 3.238392 0.000000 1.019431 1.641912 1.641181 3.113564 3.813906 3.432582 1.554945 0.000000 4.923956 5.552892 4.137843 6.877373 0.965675 1.538695 4.738975 4.687574 0.000000 3.097854 3.725098 3.520889 4.718463 3.958897 3.318309 0.964832 2.129137 4.801090 0.000000 2.569427 1.547746 2.940267 0.983418 5.902646 5.601102 4.064682 3.011478 6.544709 4.916481 0.000000 2.819367 1.938106 2.870606 1.543930 5.480567 5.190507 4.172629 3.204178 6.013331 5.067422 0.977931 0.000000 4.078056 3.385962 4.692712 1.808739 6.814629 6.147165 3.736460 3.761245 7.436642 4.595630 2.776042 3.067255 0.000000 4.204936 3.627179 4.972416 2.336339 7.134189 6.452984 3.662509 3.811253 7.829877 4.397875 3.273322 3.753513 0.965756 0.000000 3.762292 3.235517 4.271772 2.117787 6.015813 5.293346 3.032050 3.279281 6.607768 3.923005 2.939331 3.020278 0.971491 1.534988 0.000000 2.549634 2.921000 1.522205 4.469379 2.742985 3.025159 4.052439 2.981712 3.264073 4.520005 3.817217 3.380570 5.679055 6.130101 5.165135 0.000000 2.806402 2.876229 1.922528 4.019814 3.137024 3.209433 4.097048 3.149420 3.521055 4.725083 3.417050 2.777398 5.181949 5.758382 4.662545 0.979896 0.000000 2.974327 3.527053 2.015718 5.065957 1.764339 2.155058 3.879231 3.121924 2.306640 4.212128 4.541990 4.093723 6.044494 6.457184 5.403989 0.985606 1.561111 0.000000 3.490069 3.068613 3.052699 3.151412 4.411968 4.123640 4.261708 3.626280 4.698187 5.116114 2.824701 1.902305 4.060024 4.846059 3.592285 2.784728 1.844432 3.224378 0.000000 3.392105 3.059903 3.106292 3.043429 4.176373 3.689512 3.564628 3.251276 4.510429 4.438078 2.984150 2.220216 3.556577 4.306809 2.916347 3.086822 2.265188 3.307248 0.972264 0.000000 4.454875 4.006008 3.979766 3.829521 4.947029 4.667597 5.080605 4.567259 5.065697 5.934710 3.565148 2.598068 4.584026 5.449283 4.136956 3.501713 2.522287 3.872766 0.965463 1.545894 0.000000 3.535990 3.775881 3.708816 4.153541 3.843002 2.947911 1.442788 2.618218 4.431657 2.020107 4.484826 4.323643 3.748395 3.907316 2.827925 4.326900 4.118366 4.028842 3.909437 3.024209 4.533127 0.000000 4.777888 4.958160 5.071760 4.996578 4.985507 4.038359 2.373274 3.808347 5.491556 2.633452 5.521617 5.431684 4.088759 4.083039 3.218638 5.733781 5.498713 5.397342 5.087745 4.141000 5.597774 1.408558 0.000000 4.061259 4.478795 3.884078 5.172487 2.784249 1.813599 2.388698 3.270249 3.205400 2.636648 5.305781 4.957957 5.019971 5.283292 4.079011 4.039634 3.903664 3.458500 4.042435 3.254639 4.553211 1.430003 2.294541 0.000000 3.498590 3.358376 3.621530 3.208720 4.379991 3.581441 2.322903 2.842106 4.866084 3.186807 3.595399 3.277407 2.843737 3.326527 1.898652 4.131914 3.629841 4.086564 2.838270 1.895262 3.374378 1.436399 2.309075 2.312152 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2173,1.3359,1.6988;1.0961,1.5708,1.2204;-.5183,1.8021,1.1419;2.7757,1.0717,.2102;-3.425,.5144,.0697;-2.8446,-.239,-.1377;-.1115,-1.1881,1.3171;.0753,.3342,1.5734;-4.0258,.5824,-.6833;-.6809,-1.6167,1.9674;2.301,1.9264,.3163;1.8093,2.0267,-.5231;3.2901,-.6297,-.1246;3.4966,-1.0972,.6949;2.3984,-.9314,-.3645;-1.4773,2.4442,.1493;-.9511,2.2982,-.6644;-2.2337,1.8157,.0835;.4051,1.7081,-1.7663;.3796,.7447,-1.6375;.4365,1.8455,-2.7214;-.296,-1.7152,-.0132;.0205,-3.0848,-.1033;-1.6328,-1.5415,-.4903;.5755,-.987,-.8927; 0.6889261 0.6547638 0.4314232 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= 326 RedAO= T EigKep= 1.24D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074757383271 -860.074757383 1 8.572786742474e+02 -3.663795059761e+03 1.133942761528e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.55D+01 1.09D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.76D+00 1.44D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.66D-02 2.73D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.70D-05 1.06D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.61D-07 3.91D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.87D-10 1.35D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.62D-13 3.75D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.99D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.863 -0.695 94.622 0.306 -2.242 89.286 90.301 -0.683 88.849 0.633 -2.481 85.440 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4628.800S Tue Apr 25 10:45:39 2023 -24.65527 -24.64723 -24.63979 -19.17321 -19.13957 -19.13312 -19.13228 -19.12905 -19.12683 -19.12651 -6.85934 -1.20211 -1.16175 -1.15356 -1.07843 -1.03046 -1.02591 -1.02231 -1.01328 -1.01200 -1.00601 -0.58481 -0.57365 -0.56258 -0.55043 -0.54807 -0.54184 -0.53654 -0.53138 -0.52202 -0.50237 -0.49809 -0.44405 -0.43308 -0.42836 -0.42099 -0.41745 -0.41633 -0.40517 -0.40325 -0.39699 -0.38835 -0.38640 -0.37313 -0.36478 -0.33584 -0.33468 -0.33086 -0.32827 -0.32808 -0.32578 -0.00654 0.02033 0.02248 0.03207 0.06132 0.07750 0.07899 0.08839 0.10703 0.11235 0.12171 0.12802 0.13656 0.14423 0.14598 0.14970 0.15366 0.16424 0.17513 0.17913 0.18246 0.18402 0.19354 0.20208 0.20655 0.21600 0.21968 0.23046 0.23361 0.23556 0.24828 0.25047 0.25497 0.25984 0.26339 0.26406 0.27156 0.27712 0.27807 0.29096 0.29543 0.29756 0.30885 0.30992 0.31336 0.31635 0.32147 0.34163 0.34448 0.36005 0.38049 0.38761 0.39438 0.41340 0.42205 0.43929 0.44803 0.45128 0.47448 0.48496 0.50335 0.51871 0.51975 0.53235 0.54524 0.54645 0.55697 0.57588 0.58203 0.58525 0.59194 0.61194 0.62875 0.63464 0.64984 0.66458 0.67797 0.69183 0.69480 0.76443 0.93536 0.95048 0.95503 0.97078 0.97240 0.98004 0.98710 0.99228 1.01611 1.01932 1.02572 1.03877 1.05123 1.05774 1.06367 1.07029 1.07564 1.09230 1.10662 1.11790 1.13737 1.14906 1.19119 1.21380 1.22546 1.23696 1.27562 1.27874 1.29025 1.30020 1.31733 1.33044 1.33552 1.34676 1.35101 1.35997 1.37074 1.37343 1.39374 1.40172 1.40799 1.42040 1.42610 1.44102 1.45680 1.46365 1.46839 1.48639 1.50146 1.52018 1.52314 1.55562 1.56916 1.57746 1.58859 1.60156 1.61928 1.63684 1.64860 1.67916 1.70479 1.71843 1.73418 1.75233 1.75931 1.79151 1.79541 1.84277 1.88467 1.96240 2.00859 2.02293 2.03670 2.05406 2.06781 2.10986 2.13903 2.19151 2.21440 2.23586 2.25706 2.27988 2.28673 2.31149 2.33724 2.37371 2.38574 2.43672 2.45762 2.51861 2.52413 2.59427 2.60724 2.63065 2.68050 2.68444 2.70895 2.73456 2.75662 2.76749 2.79423 2.84752 2.88579 2.94205 3.07715 3.08338 3.09479 3.10264 3.10525 3.12314 3.13561 3.15140 3.15900 3.17345 3.18028 3.19102 3.21335 3.27968 3.29652 3.31166 3.31566 3.32054 3.34439 3.35197 3.48611 3.52246 3.66835 3.68790 3.70648 3.71110 3.73528 3.78026 3.80870 3.81355 3.81974 3.84097 3.84511 3.86618 3.87141 3.88847 3.89272 3.90409 3.91732 3.92710 3.92878 3.94580 3.95292 3.96155 4.09142 4.20956 4.23531 4.36337 4.64979 4.66204 4.98048 4.99098 5.00204 5.00418 5.02577 5.05886 5.18200 5.31295 5.37290 5.38361 5.39806 5.41213 5.46699 5.55742 5.62325 5.64096 5.64572 5.66009 5.71576 5.72017 5.74516 6.32222 6.34416 6.34532 6.41045 6.42554 6.45491 6.53674 6.64468 6.66728 14.55008 49.87366 49.87920 49.89336 49.90467 49.92890 49.94704 49.98327 66.83036 66.84880 66.86001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.658932 0.451618 0.465813 0.399417 -0.712360 0.364328 -0.832480 0.542051 0.329397 0.343928 -0.709045 0.343695 -0.631735 0.307922 0.305512 -0.778669 0.377593 0.442377 -0.660523 0.317456 0.361738 1.003460 -0.452991 -0.464679 -0.454889 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.800550 -0.018635 -0.488553 0.034067 -0.018301 0.041301 0.018671 1.003460 -0.452991 -0.464679 -0.454889 0.00000 -4.56507669e-01 9.61312510e-01 -5.65865193e-01 9.68628504e+01 -6.94681386e-01 9.46218579e+01 3.06455956e-01 -2.24177089e+00 8.92859838e+01 -15.2194 -3.3997 -0.0013 -0.0008 0.0005 16.3483 30.4283 39.3877 49.1468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3722 38.9021 49.0867 58.6622 64.9378 79.1565 81.0381 105.5845 129.5971 140.4970 155.6248 157.7595 190.9839 205.9707 218.4120 228.7853 249.6282 256.6172 262.0084 279.9997 293.0608 317.7994 322.7159 330.9763 354.3972 366.1031 378.9505 436.6758 488.3716 494.8127 496.5106 514.3288 527.2498 603.5009 610.6351 655.9831 732.2561 735.1257 740.2820 815.0323 870.1348 928.7028 940.8353 974.9206 1032.7001 1044.1586 1133.7737 1395.4563 1594.7706 1599.3298 1601.6916 1640.0384 1664.7404 1725.9577 1776.7795 2438.3777 2599.6520 2829.0195 3390.4192 3437.3500 3513.7344 3569.4420 3652.5710 3681.3742 3695.2548 3822.7511 3831.4251 3833.3535 3837.0900 8.2550 7.0322 5.8594 6.3225 7.5088 6.8789 6.9719 5.9239 6.5551 5.2914 4.6880 4.6249 6.0123 5.1110 4.9230 4.9282 1.1619 1.2062 1.3232 3.6440 1.3100 1.8749 1.1158 1.8628 1.2417 5.4396 4.1603 1.0527 1.8442 1.8114 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-0.000012744 -0.000000825 0.000011559 -0.000009197 0.000011272 0.000000943 -0.000021285 -0.000018416 -0.000042792 -0.000003306 -0.000000230 -0.000007431 0.000030411 -0.000010548 -0.000017667 0.000002343 0.000041925 -0.000030429 0.000029172 -0.000047667 0.000053716 -0.000015577 -0.000035246 0.000015099 0.000001767 0.000033106 -0.000004193 -0.000020731 0.000012943 -0.000007824 0.000012990 -0.000014477 0.000022102 0.000022305 -0.000062778 0.000013119 -0.000007207 0.000040660 -0.000014885 -0.000008315 0.000027301 -0.000070756 -0.000002014 0.000030460 0.000014720 0.000001422 -0.000028302 0.000015694 0.000001525 0.000072306 0.000062781 0.000024738 0.000005464 -0.000000275 -0.000005320 -0.000001816 -0.000042422 0.000039392 -0.000071952 0.000027448 -0.000003805 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7685,1.5843,1.229;1.4162,.8583,1.5606;1.1194,1.8415,.2913;1.8399,-1.0236,2.1685;-.639,2.2075,-2.5426;-1.0548,1.3903,-2.2157;-1.4664,.3716,.8306;-.1304,1.1273,1.0796;-.5369,2.0734,-3.4935;-2.2398,.9481,.8521;2.4124,-.2904,1.8495;2.6063,-.5317,.9218;.5983,-2.3185,2.3994;-.0094,-2.0925,3.1152;.114,-2.1035,1.5852;1.6913,2.0113,-1.1091;1.9904,1.0886,-1.2483;.9051,2.1186,-1.6937;2.2563,-.7102,-.9395;1.3492,-1.0442,-.835;2.6907,-1.3151,-1.5539;-1.5759,-.6646,-.1673;-2.6638,-1.5287,.0644;-1.7074,-.1385,-1.4905;-.3645,-1.4355,-.1264; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7685,1.5843,1.229;1.4162,.8583,1.5606;1.1194,1.8415,.2913;1.8399,-1.0236,2.1685;-.639,2.2075,-2.5426;-1.0548,1.3903,-2.2157;-1.4664,.3716,.8306;-.1304,1.1273,1.0796;-.5369,2.0734,-3.4935;-2.2398,.9481,.8521;2.4124,-.2904,1.8495;2.6063,-.5317,.9218;.5983,-2.3185,2.3994;-.0094,-2.0925,3.1152;.114,-2.1035,1.5852;1.6913,2.0113,-1.1091;1.9904,1.0886,-1.2483;.9051,2.1186,-1.6937;2.2563,-.7102,-.9395;1.3492,-1.0442,-.835;2.6907,-1.3151,-1.5539;-1.5759,-.6646,-.1673;-2.6638,-1.5287,.0644;-1.7074,-.1385,-1.4905;-.3645,-1.4355,-.1264; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 812.5148302306 25 25 25 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) -0.0264379209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027851 0.000000 1.033700 1.632752 0.000000 2.971752 2.022508 3.500264 0.000000 4.073672 4.783356 3.355158 6.227294 0.000000 3.902333 4.544154 3.349007 5.781643 0.973389 0.000000 2.573721 3.013158 3.022849 3.829865 3.928573 3.238392 0.000000 1.019431 1.641912 1.641181 3.113564 3.813906 3.432582 1.554945 0.000000 4.923956 5.552892 4.137843 6.877373 0.965675 1.538695 4.738975 4.687574 0.000000 3.097854 3.725098 3.520889 4.718463 3.958897 3.318309 0.964832 2.129137 4.801090 0.000000 2.569427 1.547746 2.940267 0.983418 5.902646 5.601102 4.064682 3.011478 6.544709 4.916481 0.000000 2.819367 1.938106 2.870606 1.543930 5.480567 5.190507 4.172629 3.204178 6.013331 5.067422 0.977931 0.000000 4.078056 3.385962 4.692712 1.808739 6.814629 6.147165 3.736460 3.761245 7.436642 4.595630 2.776042 3.067255 0.000000 4.204936 3.627179 4.972416 2.336339 7.134189 6.452984 3.662509 3.811253 7.829877 4.397875 3.273322 3.753513 0.965756 0.000000 3.762292 3.235517 4.271772 2.117787 6.015813 5.293346 3.032050 3.279281 6.607768 3.923005 2.939331 3.020278 0.971491 1.534988 0.000000 2.549634 2.921000 1.522205 4.469379 2.742985 3.025159 4.052439 2.981712 3.264073 4.520005 3.817217 3.380570 5.679055 6.130101 5.165135 0.000000 2.806402 2.876229 1.922528 4.019814 3.137024 3.209433 4.097048 3.149420 3.521055 4.725083 3.417050 2.777398 5.181949 5.758382 4.662545 0.979896 0.000000 2.974327 3.527053 2.015718 5.065957 1.764339 2.155058 3.879231 3.121924 2.306640 4.212128 4.541990 4.093723 6.044494 6.457184 5.403989 0.985606 1.561111 0.000000 3.490069 3.068613 3.052699 3.151412 4.411968 4.123640 4.261708 3.626280 4.698187 5.116114 2.824701 1.902305 4.060024 4.846059 3.592285 2.784728 1.844432 3.224378 0.000000 3.392105 3.059903 3.106292 3.043429 4.176373 3.689512 3.564628 3.251276 4.510429 4.438078 2.984150 2.220216 3.556577 4.306809 2.916347 3.086822 2.265188 3.307248 0.972264 0.000000 4.454875 4.006008 3.979766 3.829521 4.947029 4.667597 5.080605 4.567259 5.065697 5.934710 3.565148 2.598068 4.584026 5.449283 4.136956 3.501713 2.522287 3.872766 0.965463 1.545894 0.000000 3.535990 3.775881 3.708816 4.153541 3.843002 2.947911 1.442788 2.618218 4.431657 2.020107 4.484826 4.323643 3.748395 3.907316 2.827925 4.326900 4.118366 4.028842 3.909437 3.024209 4.533127 0.000000 4.777888 4.958160 5.071760 4.996578 4.985507 4.038359 2.373274 3.808347 5.491556 2.633452 5.521617 5.431684 4.088759 4.083039 3.218638 5.733781 5.498713 5.397342 5.087745 4.141000 5.597774 1.408558 0.000000 4.061259 4.478795 3.884078 5.172487 2.784249 1.813599 2.388698 3.270249 3.205400 2.636648 5.305781 4.957957 5.019971 5.283292 4.079011 4.039634 3.903664 3.458500 4.042435 3.254639 4.553211 1.430003 2.294541 0.000000 3.498590 3.358376 3.621530 3.208720 4.379991 3.581441 2.322903 2.842106 4.866084 3.186807 3.595399 3.277407 2.843737 3.326527 1.898652 4.131914 3.629841 4.086564 2.838270 1.895262 3.374378 1.436399 2.309075 2.312152 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2173,1.3359,1.6988;1.0961,1.5708,1.2204;-.5183,1.8021,1.1419;2.7757,1.0717,.2102;-3.425,.5144,.0697;-2.8446,-.239,-.1377;-.1115,-1.1881,1.3171;.0753,.3342,1.5734;-4.0258,.5824,-.6833;-.6809,-1.6167,1.9674;2.301,1.9264,.3163;1.8093,2.0267,-.5231;3.2901,-.6297,-.1246;3.4966,-1.0972,.6949;2.3984,-.9314,-.3645;-1.4773,2.4442,.1493;-.9511,2.2982,-.6644;-2.2337,1.8157,.0835;.4051,1.7081,-1.7663;.3796,.7447,-1.6375;.4365,1.8455,-2.7214;-.296,-1.7152,-.0132;.0205,-3.0848,-.1033;-1.6328,-1.5415,-.4903;.5755,-.987,-.8927; 0.6889261 0.6547638 0.4314232 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= 326 RedAO= T EigKep= 1.24D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074757383276 -860.074757383 1 8.572786745608e+02 -3.663795055900e+03 1.133942757354e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT75.800S Tue Apr 25 10:45:49 2023 -24.65527 -24.64723 -24.63979 -19.17321 -19.13957 -19.13312 -19.13228 -19.12905 -19.12683 -19.12651 -6.85934 -1.20211 -1.16175 -1.15356 -1.07843 -1.03046 -1.02591 -1.02231 -1.01328 -1.01200 -1.00601 -0.58481 -0.57365 -0.56258 -0.55043 -0.54807 -0.54184 -0.53654 -0.53138 -0.52202 -0.50237 -0.49809 -0.44405 -0.43308 -0.42836 -0.42099 -0.41745 -0.41633 -0.40517 -0.40325 -0.39699 -0.38835 -0.38640 -0.37313 -0.36478 -0.33584 -0.33468 -0.33086 -0.32827 -0.32808 -0.32578 -0.00654 0.02033 0.02248 0.03207 0.06132 0.07750 0.07899 0.08839 0.10703 0.11235 0.12171 0.12802 0.13656 0.14423 0.14598 0.14970 0.15366 0.16424 0.17513 0.17913 0.18246 0.18402 0.19354 0.20208 0.20655 0.21600 0.21968 0.23046 0.23361 0.23556 0.24828 0.25047 0.25497 0.25984 0.26339 0.26406 0.27156 0.27712 0.27807 0.29096 0.29543 0.29756 0.30885 0.30992 0.31336 0.31635 0.32147 0.34163 0.34448 0.36005 0.38049 0.38761 0.39438 0.41340 0.42205 0.43929 0.44803 0.45128 0.47448 0.48496 0.50335 0.51871 0.51975 0.53235 0.54524 0.54645 0.55697 0.57588 0.58203 0.58525 0.59194 0.61194 0.62875 0.63464 0.64984 0.66458 0.67797 0.69183 0.69480 0.76443 0.93536 0.95048 0.95503 0.97078 0.97240 0.98004 0.98710 0.99228 1.01611 1.01932 1.02572 1.03877 1.05123 1.05774 1.06367 1.07029 1.07564 1.09230 1.10662 1.11790 1.13737 1.14906 1.19119 1.21380 1.22546 1.23696 1.27562 1.27874 1.29025 1.30020 1.31733 1.33044 1.33552 1.34676 1.35101 1.35997 1.37074 1.37343 1.39374 1.40172 1.40799 1.42040 1.42610 1.44102 1.45680 1.46365 1.46839 1.48639 1.50146 1.52018 1.52314 1.55562 1.56916 1.57746 1.58859 1.60156 1.61928 1.63684 1.64860 1.67916 1.70479 1.71843 1.73418 1.75233 1.75931 1.79151 1.79541 1.84277 1.88467 1.96240 2.00859 2.02293 2.03670 2.05406 2.06781 2.10986 2.13903 2.19151 2.21440 2.23586 2.25706 2.27988 2.28673 2.31149 2.33724 2.37371 2.38574 2.43672 2.45762 2.51861 2.52413 2.59427 2.60724 2.63065 2.68050 2.68444 2.70895 2.73456 2.75662 2.76749 2.79423 2.84752 2.88579 2.94205 3.07715 3.08338 3.09479 3.10264 3.10525 3.12314 3.13561 3.15140 3.15900 3.17345 3.18028 3.19102 3.21335 3.27968 3.29652 3.31166 3.31566 3.32054 3.34439 3.35197 3.48611 3.52246 3.66835 3.68790 3.70648 3.71110 3.73528 3.78026 3.80870 3.81355 3.81974 3.84097 3.84511 3.86618 3.87141 3.88847 3.89272 3.90409 3.91732 3.92710 3.92878 3.94580 3.95292 3.96155 4.09142 4.20956 4.23531 4.36337 4.64979 4.66204 4.98048 4.99098 5.00204 5.00418 5.02577 5.05886 5.18200 5.31295 5.37290 5.38361 5.39806 5.41213 5.46699 5.55742 5.62325 5.64096 5.64572 5.66009 5.71576 5.72017 5.74516 6.32222 6.34416 6.34532 6.41045 6.42554 6.45491 6.53674 6.64468 6.66728 14.55008 49.87366 49.87920 49.89336 49.90467 49.92890 49.94704 49.98327 66.83036 66.84880 66.86001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.658932 0.451618 0.465813 0.399417 -0.712360 0.364328 -0.832481 0.542051 0.329397 0.343928 -0.709045 0.343696 -0.631735 0.307921 0.305512 -0.778669 0.377593 0.442377 -0.660523 0.317456 0.361738 1.003459 -0.452991 -0.464679 -0.454889 0.00000 -1.1603 2.4434 -1.4383 3.0635 -71.5432 -91.2095 -56.1379 -3.0685 8.1467 -15.9889 1.4204 -18.2460 16.8257 -3.0685 8.1467 -15.9889 -48.2036 5.3917 -30.7965 3.3419 -22.9473 -9.3425 -2.5437 4.3145 -7.1255 -0.7883 -1387.8734 -1495.9144 -321.6142 -78.4581 208.2940 9.6052 -62.8635 -15.1374 -87.1792 -492.0462 -279.1290 -238.6339 -61.1338 -9.7762 10.2222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0747574 RMSD=2.118e-09 Dipole=0.8857932,0.314323,-0.7545165 Quadrupole=-5.288984,-7.5291036,12.8180876,-10.5658087,-10.6502987,2.1129423 PG=C01 [X(B1F3H14O7)] 0 0.7685218868 1.5842723949 1.2290244116 0 1.4162166575 0.8583028302 1.5605909178 0 1.1193678378 1.8415397357 0.2913372782 0 1.8398535889 -1.0235814664 2.1685231773 0 -0.6389980206 2.2074503228 -2.5426255316 0 -1.0548255985 1.3903324202 -2.2156810143 0 -1.4663957651 0.371642098 0.8306385169 0 -0.1304415312 1.1273470774 1.0796148916 0 -0.5368798502 2.0733721692 -3.4934797959 0 -2.2397888584 0.9480983257 0.852130577 0 2.412423971 -0.2904498211 1.849475819 0 2.6062672096 -0.5316510294 0.9217930841 0 0.5983347216 -2.3185156072 2.3994189952 0 -0.0093980301 -2.0925261685 3.1151524878 0 0.1140165513 -2.1034946038 1.5851733357 0 1.6913287616 2.0113273653 -1.1090697268 0 1.9904379029 1.0886453102 -1.2483063184 0 0.9051403224 2.1185963357 -1.6937235172 0 2.2562877512 -0.7102119594 -0.9394950328 0 1.3491885646 -1.0442098503 -0.8350216287 0 2.6906888596 -1.3151443854 -1.5538826017 0 -1.5758530957 -0.664606545 -0.1672824489 0 -2.6638207173 -1.52872915 0.0643530934 0 -1.7074054086 -0.138506507 -1.490468783 0 -0.3645315976 -1.4354983993 -0.126448821 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7685,1.5843,1.229;1.4162,.8583,1.5606;1.1194,1.8415,.2913;1.8399,-1.0236,2.1685;-.639,2.2075,-2.5426;-1.0548,1.3903,-2.2157;-1.4664,.3716,.8306;-.1304,1.1273,1.0796;-.5369,2.0734,-3.4935;-2.2398,.9481,.8521;2.4124,-.2904,1.8495;2.6063,-.5317,.9218;.5983,-2.3185,2.3994;-.0094,-2.0925,3.1152;.114,-2.1035,1.5852;1.6913,2.0113,-1.1091;1.9904,1.0886,-1.2483;.9051,2.1186,-1.6937;2.2563,-.7102,-.9395;1.3492,-1.0442,-.835;2.6907,-1.3151,-1.5539;-1.5759,-.6646,-.1673;-2.6638,-1.5287,.0644;-1.7074,-.1385,-1.4905;-.3645,-1.4355,-.1264; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 812.5148302306 25 25 25 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) -0.0264379209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027851 0.000000 1.033700 1.632752 0.000000 2.971752 2.022508 3.500264 0.000000 4.073672 4.783356 3.355158 6.227294 0.000000 3.902333 4.544154 3.349007 5.781643 0.973389 0.000000 2.573721 3.013158 3.022849 3.829865 3.928573 3.238392 0.000000 1.019431 1.641912 1.641181 3.113564 3.813906 3.432582 1.554945 0.000000 4.923956 5.552892 4.137843 6.877373 0.965675 1.538695 4.738975 4.687574 0.000000 3.097854 3.725098 3.520889 4.718463 3.958897 3.318309 0.964832 2.129137 4.801090 0.000000 2.569427 1.547746 2.940267 0.983418 5.902646 5.601102 4.064682 3.011478 6.544709 4.916481 0.000000 2.819367 1.938106 2.870606 1.543930 5.480567 5.190507 4.172629 3.204178 6.013331 5.067422 0.977931 0.000000 4.078056 3.385962 4.692712 1.808739 6.814629 6.147165 3.736460 3.761245 7.436642 4.595630 2.776042 3.067255 0.000000 4.204936 3.627179 4.972416 2.336339 7.134189 6.452984 3.662509 3.811253 7.829877 4.397875 3.273322 3.753513 0.965756 0.000000 3.762292 3.235517 4.271772 2.117787 6.015813 5.293346 3.032050 3.279281 6.607768 3.923005 2.939331 3.020278 0.971491 1.534988 0.000000 2.549634 2.921000 1.522205 4.469379 2.742985 3.025159 4.052439 2.981712 3.264073 4.520005 3.817217 3.380570 5.679055 6.130101 5.165135 0.000000 2.806402 2.876229 1.922528 4.019814 3.137024 3.209433 4.097048 3.149420 3.521055 4.725083 3.417050 2.777398 5.181949 5.758382 4.662545 0.979896 0.000000 2.974327 3.527053 2.015718 5.065957 1.764339 2.155058 3.879231 3.121924 2.306640 4.212128 4.541990 4.093723 6.044494 6.457184 5.403989 0.985606 1.561111 0.000000 3.490069 3.068613 3.052699 3.151412 4.411968 4.123640 4.261708 3.626280 4.698187 5.116114 2.824701 1.902305 4.060024 4.846059 3.592285 2.784728 1.844432 3.224378 0.000000 3.392105 3.059903 3.106292 3.043429 4.176373 3.689512 3.564628 3.251276 4.510429 4.438078 2.984150 2.220216 3.556577 4.306809 2.916347 3.086822 2.265188 3.307248 0.972264 0.000000 4.454875 4.006008 3.979766 3.829521 4.947029 4.667597 5.080605 4.567259 5.065697 5.934710 3.565148 2.598068 4.584026 5.449283 4.136956 3.501713 2.522287 3.872766 0.965463 1.545894 0.000000 3.535990 3.775881 3.708816 4.153541 3.843002 2.947911 1.442788 2.618218 4.431657 2.020107 4.484826 4.323643 3.748395 3.907316 2.827925 4.326900 4.118366 4.028842 3.909437 3.024209 4.533127 0.000000 4.777888 4.958160 5.071760 4.996578 4.985507 4.038359 2.373274 3.808347 5.491556 2.633452 5.521617 5.431684 4.088759 4.083039 3.218638 5.733781 5.498713 5.397342 5.087745 4.141000 5.597774 1.408558 0.000000 4.061259 4.478795 3.884078 5.172487 2.784249 1.813599 2.388698 3.270249 3.205400 2.636648 5.305781 4.957957 5.019971 5.283292 4.079011 4.039634 3.903664 3.458500 4.042435 3.254639 4.553211 1.430003 2.294541 0.000000 3.498590 3.358376 3.621530 3.208720 4.379991 3.581441 2.322903 2.842106 4.866084 3.186807 3.595399 3.277407 2.843737 3.326527 1.898652 4.131914 3.629841 4.086564 2.838270 1.895262 3.374378 1.436399 2.309075 2.312152 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2173,1.3359,1.6988;1.0961,1.5708,1.2204;-.5183,1.8021,1.1419;2.7757,1.0717,.2102;-3.425,.5144,.0697;-2.8446,-.239,-.1377;-.1115,-1.1881,1.3171;.0753,.3342,1.5734;-4.0258,.5824,-.6833;-.6809,-1.6167,1.9674;2.301,1.9264,.3163;1.8093,2.0267,-.5231;3.2901,-.6297,-.1246;3.4966,-1.0972,.6949;2.3984,-.9314,-.3645;-1.4773,2.4442,.1493;-.9511,2.2982,-.6644;-2.2337,1.8157,.0835;.4051,1.7081,-1.7663;.3796,.7447,-1.6375;.4365,1.8455,-2.7214;-.296,-1.7152,-.0132;.0205,-3.0848,-.1033;-1.6328,-1.5415,-.4903;.5755,-.987,-.8927; 0.6889261 0.6547638 0.4314232 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= 326 RedAO= T EigKep= 1.24D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074757383276 -860.074757383 1 8.572786745608e+02 -3.663795055900e+03 1.133942757354e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. 1 Singlet-A 7.8018 158.92 0.0354 0.000 49 52 -0.11005 50 52 0.37620 50 54 -0.11054 51 52 0.56120 -859.788047032 2 Singlet-A 7.8822 157.30 0.0305 0.000 47 52 -0.12199 48 52 -0.11335 50 52 0.53518 50 53 0.12803 51 52 -0.34108 51 53 -0.14843 3 Singlet-A 7.9414 156.12 0.0561 0.000 48 52 0.19999 49 52 0.60618 49 53 -0.23156 50 52 0.11957 4 Singlet-A 8.0338 154.33 0.1120 0.000 46 52 0.20732 47 52 0.22719 48 52 0.54155 49 52 -0.20573 51 52 -0.11691 5 Singlet-A 8.0925 153.21 0.0082 0.000 46 52 0.47475 46 54 0.15324 47 52 0.33911 48 52 -0.31363 6 Singlet-A 8.1514 152.10 0.0257 0.000 46 52 -0.40845 47 52 0.51196 51 52 -0.11218 7 Singlet-A 8.6731 142.95 0.0032 0.000 49 54 -0.10372 50 52 0.14163 50 53 0.13348 50 54 0.40417 51 53 0.26405 51 54 0.43160 8 Singlet-A 8.7135 142.29 0.0250 0.000 48 53 0.10408 50 54 -0.16281 51 52 -0.14746 51 53 0.58583 51 54 -0.17944 9 Singlet-A 8.7239 142.12 0.0230 0.000 48 52 0.12844 48 53 0.15717 49 52 0.23298 49 53 0.56969 49 56 0.14217 50 53 0.17997 10 Singlet-A 8.7638 141.47 0.0010 0.000 49 53 -0.16470 50 52 -0.11636 50 53 0.62313 51 54 -0.12309 11 Singlet-A 8.8602 139.93 0.0206 0.000 45 52 -0.15836 46 54 -0.11087 48 53 0.16829 48 54 -0.16290 49 54 0.23208 50 54 -0.37313 51 54 0.39216 12 Singlet-A 8.8680 139.81 0.0200 0.000 45 52 0.64491 45 54 -0.10145 47 54 -0.10262 51 54 0.14250 13 Singlet-A 8.8953 139.38 0.0134 0.000 45 52 0.14219 48 52 0.10857 48 53 0.48012 48 54 -0.15188 49 53 -0.16030 49 54 0.22028 50 54 0.25337 51 54 -0.19734 14 Singlet-A 8.9242 138.93 0.0031 0.000 46 54 -0.16579 48 53 -0.36287 48 54 -0.15994 49 53 0.13598 49 54 0.44383 50 54 0.19671 15 Singlet-A 8.9547 138.46 0.0143 0.000 46 52 -0.13068 46 54 0.31563 47 53 -0.11397 47 54 0.23321 48 54 0.31155 49 54 0.40918 51 54 0.11227 16 Singlet-A 8.9910 137.90 0.0008 0.000 46 54 -0.19883 47 53 0.20937 47 54 -0.15918 48 54 0.41576 50 55 -0.26118 51 55 -0.31278 17 Singlet-A 8.9940 137.85 0.0070 0.000 46 54 -0.11139 47 53 0.27026 47 54 -0.12076 48 54 0.27570 49 55 -0.10730 50 54 0.12040 50 55 0.34894 51 55 0.36774 18 Singlet-A 9.0119 137.58 0.0050 0.000 46 53 -0.25452 46 54 0.17634 47 53 0.50907 47 54 0.16108 48 54 -0.23193 50 53 0.10839 19 Singlet-A 9.0880 136.43 0.0028 0.000 44 52 0.20539 46 53 0.34682 46 54 -0.25316 47 53 0.10751 47 54 0.48654 20 Singlet-A 9.0964 136.30 0.0061 0.000 44 52 0.16999 46 53 0.47595 46 54 0.34911 47 53 0.18581 47 54 -0.24617 PT3694.400S Tue Apr 25 10:53:33 2023 -24.65527 -24.64723 -24.63979 -19.17321 -19.13957 -19.13312 -19.13228 -19.12905 -19.12683 -19.12651 -6.85934 -1.20211 -1.16175 -1.15356 -1.07843 -1.03046 -1.02591 -1.02231 -1.01328 -1.01200 -1.00601 -0.58481 -0.57365 -0.56258 -0.55043 -0.54807 -0.54184 -0.53654 -0.53138 -0.52202 -0.50237 -0.49809 -0.44405 -0.43308 -0.42836 -0.42099 -0.41745 -0.41633 -0.40517 -0.40325 -0.39699 -0.38835 -0.38640 -0.37313 -0.36478 -0.33584 -0.33468 -0.33086 -0.32827 -0.32808 -0.32578 -0.00654 0.02033 0.02248 0.03207 0.06132 0.07750 0.07899 0.08839 0.10703 0.11235 0.12171 0.12802 0.13656 0.14423 0.14598 0.14970 0.15366 0.16424 0.17513 0.17913 0.18246 0.18402 0.19354 0.20208 0.20655 0.21600 0.21968 0.23046 0.23361 0.23556 0.24828 0.25047 0.25497 0.25984 0.26339 0.26406 0.27156 0.27712 0.27807 0.29096 0.29543 0.29756 0.30885 0.30992 0.31336 0.31635 0.32147 0.34163 0.34448 0.36005 0.38049 0.38761 0.39438 0.41340 0.42205 0.43929 0.44803 0.45128 0.47448 0.48496 0.50335 0.51871 0.51975 0.53235 0.54524 0.54645 0.55697 0.57588 0.58203 0.58525 0.59194 0.61194 0.62875 0.63464 0.64984 0.66458 0.67797 0.69183 0.69480 0.76443 0.93536 0.95048 0.95503 0.97078 0.97240 0.98004 0.98710 0.99228 1.01611 1.01932 1.02572 1.03877 1.05123 1.05774 1.06367 1.07029 1.07564 1.09230 1.10662 1.11790 1.13737 1.14906 1.19119 1.21380 1.22546 1.23696 1.27562 1.27874 1.29025 1.30020 1.31733 1.33044 1.33552 1.34676 1.35101 1.35997 1.37074 1.37343 1.39374 1.40172 1.40799 1.42040 1.42610 1.44102 1.45680 1.46365 1.46839 1.48639 1.50146 1.52018 1.52314 1.55562 1.56916 1.57746 1.58859 1.60156 1.61928 1.63684 1.64860 1.67916 1.70479 1.71843 1.73418 1.75233 1.75931 1.79151 1.79541 1.84277 1.88467 1.96240 2.00859 2.02293 2.03670 2.05406 2.06781 2.10986 2.13903 2.19151 2.21440 2.23586 2.25706 2.27988 2.28673 2.31149 2.33724 2.37371 2.38574 2.43672 2.45762 2.51861 2.52413 2.59427 2.60724 2.63065 2.68050 2.68444 2.70895 2.73456 2.75662 2.76749 2.79423 2.84752 2.88579 2.94205 3.07715 3.08338 3.09479 3.10264 3.10525 3.12314 3.13561 3.15140 3.15900 3.17345 3.18028 3.19102 3.21335 3.27968 3.29652 3.31166 3.31566 3.32054 3.34439 3.35197 3.48611 3.52246 3.66835 3.68790 3.70648 3.71110 3.73528 3.78026 3.80870 3.81355 3.81974 3.84097 3.84511 3.86618 3.87141 3.88847 3.89272 3.90409 3.91732 3.92710 3.92878 3.94580 3.95292 3.96155 4.09142 4.20956 4.23531 4.36337 4.64979 4.66204 4.98048 4.99098 5.00204 5.00418 5.02577 5.05886 5.18200 5.31295 5.37290 5.38361 5.39806 5.41213 5.46699 5.55742 5.62325 5.64096 5.64572 5.66009 5.71576 5.72017 5.74516 6.32222 6.34416 6.34532 6.41045 6.42554 6.45491 6.53674 6.64468 6.66728 14.55008 49.87366 49.87920 49.89336 49.90467 49.92890 49.94704 49.98327 66.83036 66.84880 66.86001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.658932 0.451618 0.465813 0.399417 -0.712360 0.364328 -0.832481 0.542051 0.329397 0.343928 -0.709045 0.343696 -0.631735 0.307921 0.305512 -0.778669 0.377593 0.442377 -0.660523 0.317456 0.361738 1.003459 -0.452991 -0.464679 -0.454889 -0.00000 -1.1603 2.4434 -1.4383 3.0635 -71.5432 -91.2095 -56.1379 -3.0685 8.1467 -15.9889 1.4204 -18.2460 16.8257 -3.0685 8.1467 -15.9889 -48.2036 5.3917 -30.7965 3.3419 -22.9473 -9.3425 -2.5437 4.3145 -7.1255 -0.7883 -1387.8734 -1495.9144 -321.6142 -78.4581 208.2940 9.6052 -62.8635 -15.1374 -87.1792 -492.0462 -279.1290 -238.6339 -61.1338 -9.7762 10.2222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0747574 RMSD=2.118e-09 PG=C01 [X(B1F3H14O7)] 0 0.7685218868 1.5842723949 1.2290244116 0 1.4162166575 0.8583028302 1.5605909178 0 1.1193678378 1.8415397357 0.2913372782 0 1.8398535889 -1.0235814664 2.1685231773 0 -0.6389980206 2.2074503228 -2.5426255316 0 -1.0548255985 1.3903324202 -2.2156810143 0 -1.4663957651 0.371642098 0.8306385169 0 -0.1304415312 1.1273470774 1.0796148916 0 -0.5368798502 2.0733721692 -3.4934797959 0 -2.2397888584 0.9480983257 0.852130577 0 2.412423971 -0.2904498211 1.849475819 0 2.6062672096 -0.5316510294 0.9217930841 0 0.5983347216 -2.3185156072 2.3994189952 0 -0.0093980301 -2.0925261685 3.1151524878 0 0.1140165513 -2.1034946038 1.5851733357 0 1.6913287616 2.0113273653 -1.1090697268 0 1.9904379029 1.0886453102 -1.2483063184 0 0.9051403224 2.1185963357 -1.6937235172 0 2.2562877512 -0.7102119594 -0.9394950328 0 1.3491885646 -1.0442098503 -0.8350216287 0 2.6906888596 -1.3151443854 -1.5538826017 0 -1.5758530957 -0.664606545 -0.1672824489 0 -2.6638207173 -1.52872915 0.0643530934 0 -1.7074054086 -0.138506507 -1.490468783 0 -0.3645315976 -1.4354983993 -0.126448821 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7685,1.5843,1.229;1.4162,.8583,1.5606;1.1194,1.8415,.2913;1.8399,-1.0236,2.1685;-.639,2.2075,-2.5426;-1.0548,1.3903,-2.2157;-1.4664,.3716,.8306;-.1304,1.1273,1.0796;-.5369,2.0734,-3.4935;-2.2398,.9481,.8521;2.4124,-.2904,1.8495;2.6063,-.5317,.9218;.5983,-2.3185,2.3994;-.0094,-2.0925,3.1152;.114,-2.1035,1.5852;1.6913,2.0113,-1.1091;1.9904,1.0886,-1.2483;.9051,2.1186,-1.6937;2.2563,-.7102,-.9395;1.3492,-1.0442,-.835;2.6907,-1.3151,-1.5539;-1.5759,-.6646,-.1673;-2.6638,-1.5287,.0644;-1.7074,-.1385,-1.4905;-.3645,-1.4355,-.1264; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 812.5148302306 25 25 25 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) -0.0264379209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027851 0.000000 1.033700 1.632752 0.000000 2.971752 2.022508 3.500264 0.000000 4.073672 4.783356 3.355158 6.227294 0.000000 3.902333 4.544154 3.349007 5.781643 0.973389 0.000000 2.573721 3.013158 3.022849 3.829865 3.928573 3.238392 0.000000 1.019431 1.641912 1.641181 3.113564 3.813906 3.432582 1.554945 0.000000 4.923956 5.552892 4.137843 6.877373 0.965675 1.538695 4.738975 4.687574 0.000000 3.097854 3.725098 3.520889 4.718463 3.958897 3.318309 0.964832 2.129137 4.801090 0.000000 2.569427 1.547746 2.940267 0.983418 5.902646 5.601102 4.064682 3.011478 6.544709 4.916481 0.000000 2.819367 1.938106 2.870606 1.543930 5.480567 5.190507 4.172629 3.204178 6.013331 5.067422 0.977931 0.000000 4.078056 3.385962 4.692712 1.808739 6.814629 6.147165 3.736460 3.761245 7.436642 4.595630 2.776042 3.067255 0.000000 4.204936 3.627179 4.972416 2.336339 7.134189 6.452984 3.662509 3.811253 7.829877 4.397875 3.273322 3.753513 0.965756 0.000000 3.762292 3.235517 4.271772 2.117787 6.015813 5.293346 3.032050 3.279281 6.607768 3.923005 2.939331 3.020278 0.971491 1.534988 0.000000 2.549634 2.921000 1.522205 4.469379 2.742985 3.025159 4.052439 2.981712 3.264073 4.520005 3.817217 3.380570 5.679055 6.130101 5.165135 0.000000 2.806402 2.876229 1.922528 4.019814 3.137024 3.209433 4.097048 3.149420 3.521055 4.725083 3.417050 2.777398 5.181949 5.758382 4.662545 0.979896 0.000000 2.974327 3.527053 2.015718 5.065957 1.764339 2.155058 3.879231 3.121924 2.306640 4.212128 4.541990 4.093723 6.044494 6.457184 5.403989 0.985606 1.561111 0.000000 3.490069 3.068613 3.052699 3.151412 4.411968 4.123640 4.261708 3.626280 4.698187 5.116114 2.824701 1.902305 4.060024 4.846059 3.592285 2.784728 1.844432 3.224378 0.000000 3.392105 3.059903 3.106292 3.043429 4.176373 3.689512 3.564628 3.251276 4.510429 4.438078 2.984150 2.220216 3.556577 4.306809 2.916347 3.086822 2.265188 3.307248 0.972264 0.000000 4.454875 4.006008 3.979766 3.829521 4.947029 4.667597 5.080605 4.567259 5.065697 5.934710 3.565148 2.598068 4.584026 5.449283 4.136956 3.501713 2.522287 3.872766 0.965463 1.545894 0.000000 3.535990 3.775881 3.708816 4.153541 3.843002 2.947911 1.442788 2.618218 4.431657 2.020107 4.484826 4.323643 3.748395 3.907316 2.827925 4.326900 4.118366 4.028842 3.909437 3.024209 4.533127 0.000000 4.777888 4.958160 5.071760 4.996578 4.985507 4.038359 2.373274 3.808347 5.491556 2.633452 5.521617 5.431684 4.088759 4.083039 3.218638 5.733781 5.498713 5.397342 5.087745 4.141000 5.597774 1.408558 0.000000 4.061259 4.478795 3.884078 5.172487 2.784249 1.813599 2.388698 3.270249 3.205400 2.636648 5.305781 4.957957 5.019971 5.283292 4.079011 4.039634 3.903664 3.458500 4.042435 3.254639 4.553211 1.430003 2.294541 0.000000 3.498590 3.358376 3.621530 3.208720 4.379991 3.581441 2.322903 2.842106 4.866084 3.186807 3.595399 3.277407 2.843737 3.326527 1.898652 4.131914 3.629841 4.086564 2.838270 1.895262 3.374378 1.436399 2.309075 2.312152 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2173,1.3359,1.6988;1.0961,1.5708,1.2204;-.5183,1.8021,1.1419;2.7757,1.0717,.2102;-3.425,.5144,.0697;-2.8446,-.239,-.1377;-.1115,-1.1881,1.3171;.0753,.3342,1.5734;-4.0258,.5824,-.6833;-.6809,-1.6167,1.9674;2.301,1.9264,.3163;1.8093,2.0267,-.5231;3.2901,-.6297,-.1246;3.4966,-1.0972,.6949;2.3984,-.9314,-.3645;-1.4773,2.4442,.1493;-.9511,2.2982,-.6644;-2.2337,1.8157,.0835;.4051,1.7081,-1.7663;.3796,.7447,-1.6375;.4365,1.8455,-2.7214;-.296,-1.7152,-.0132;.0205,-3.0848,-.1033;-1.6328,-1.5415,-.4903;.5755,-.987,-.8927; 0.6889261 0.6547638 0.4314232 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= 555 RedAO= T EigKep= 4.35D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.080117772320 -860.115074048869 -0.034956276548 -860.115231462103 -0.000157413235 -860.115379662947 -0.000148200844 -860.115387752601 -0.000008089653 -860.115388622416 -0.000000869815 -860.115388640450 -0.000000018034 -860.115388648595 -0.000000008146 -860.115388648642 -0.000000000047 -860.115388648668 -0.000000000025 -860.115388649 10 8.571601559683e+02 -3.664087126043e+03 1.134312714824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1638.900S Tue Apr 25 10:56:58 2023 -24.65342 -24.64545 -24.63797 -19.17250 -19.13927 -19.13292 -19.13198 -19.12884 -19.12666 -19.12467 -6.84918 -1.19856 -1.15897 -1.15057 -1.07722 -1.02940 -1.02474 -1.02113 -1.01133 -1.01029 -1.00466 -0.58163 -0.57223 -0.56140 -0.54919 -0.54582 -0.54042 -0.53534 -0.53023 -0.51961 -0.49958 -0.49527 -0.44304 -0.43259 -0.42769 -0.42077 -0.41668 -0.41574 -0.40486 -0.40318 -0.39659 -0.38799 -0.38588 -0.37239 -0.36367 -0.33596 -0.33486 -0.33096 -0.32847 -0.32791 -0.32565 -0.00706 0.01961 0.02173 0.03132 0.05914 0.07551 0.07760 0.08646 0.10494 0.10924 0.11968 0.12661 0.13340 0.14221 0.14427 0.14774 0.14990 0.15992 0.16925 0.17595 0.17968 0.18034 0.19060 0.19789 0.20376 0.21181 0.21527 0.22125 0.22667 0.23310 0.23984 0.24154 0.24837 0.24973 0.25815 0.25960 0.26293 0.27006 0.27225 0.27953 0.28314 0.28627 0.29752 0.30034 0.30119 0.30821 0.31319 0.33160 0.33380 0.34884 0.37069 0.38245 0.38729 0.39658 0.40311 0.41450 0.41985 0.42921 0.45155 0.45323 0.45902 0.47835 0.48703 0.49070 0.49672 0.51495 0.52004 0.52594 0.52940 0.53449 0.54524 0.55662 0.56187 0.57708 0.58242 0.59045 0.59834 0.60953 0.61041 0.61980 0.63404 0.64111 0.65651 0.66506 0.67390 0.68164 0.68757 0.71422 0.71744 0.72868 0.73565 0.74552 0.75422 0.77952 0.78820 0.78883 0.80550 0.82038 0.82444 0.85562 0.86799 0.87306 0.88433 0.89128 0.89672 0.90619 0.91650 0.92148 0.93312 0.94070 0.94532 0.94761 0.95470 0.96728 0.97654 0.98015 0.98746 1.00503 1.01136 1.01922 1.03647 1.03695 1.04700 1.05279 1.05809 1.06139 1.07249 1.08646 1.09332 1.10173 1.10698 1.11175 1.12613 1.13092 1.14185 1.15874 1.17177 1.17708 1.18842 1.19583 1.21049 1.21569 1.21881 1.23188 1.23998 1.25687 1.26154 1.26734 1.27937 1.28609 1.29151 1.31019 1.32226 1.32553 1.33751 1.34910 1.35918 1.36500 1.36769 1.37785 1.38632 1.39913 1.41397 1.41684 1.42452 1.42706 1.44384 1.44866 1.46257 1.47382 1.48652 1.49596 1.50977 1.52730 1.53223 1.55006 1.55693 1.57222 1.58881 1.58910 1.60158 1.61724 1.62411 1.63474 1.64477 1.65829 1.67743 1.68844 1.69490 1.72252 1.73378 1.74529 1.76206 1.77604 1.79778 1.81251 1.85822 1.87034 1.88296 1.89892 1.92285 1.92485 1.94660 1.97162 2.00362 2.02711 2.05952 2.06722 2.10205 2.12360 2.14556 2.17810 2.20567 2.22998 2.26479 2.28572 2.30341 2.31918 2.34392 2.34913 2.37352 2.40641 2.53206 2.58575 2.62544 2.66185 2.69435 2.71638 2.71921 2.74552 2.75971 2.76524 2.79749 2.80237 2.81444 2.83162 2.84362 2.86530 2.91618 2.96382 2.96804 2.99116 3.02506 3.04129 3.10649 3.14464 3.15665 3.17628 3.19389 3.21922 3.24077 3.25274 3.27401 3.29521 3.30332 3.31629 3.33779 3.35026 3.36149 3.37784 3.40605 3.41741 3.43535 3.43608 3.44593 3.44995 3.46447 3.47496 3.48726 3.50333 3.51600 3.52612 3.53551 3.54278 3.56975 3.58862 3.60598 3.61505 3.65890 3.73550 3.75603 3.77793 3.78487 3.88497 3.90995 3.93696 3.96136 4.01507 4.03642 4.05128 4.05756 4.07708 4.09062 4.09906 4.11074 4.12860 4.17012 4.21581 4.22822 4.23410 4.25742 4.29603 4.30992 4.31469 4.31988 4.34893 4.35895 4.38828 4.43679 4.61727 4.63595 4.64396 4.66385 4.67020 4.67444 4.68163 4.68800 4.70884 4.71473 4.72452 4.73544 4.75100 4.76191 4.77114 4.77884 4.83992 4.84769 4.86399 4.87016 4.88903 4.90286 4.90441 4.93079 4.95442 4.98834 5.00153 5.01542 5.01831 5.03511 5.05325 5.05503 5.06926 5.07836 5.10221 5.13037 5.15364 5.15804 5.16161 5.16571 5.18471 5.20243 5.23262 5.25429 5.26048 5.28349 5.29183 5.29875 5.30317 5.32223 5.33757 5.34165 5.35871 5.36720 5.37615 5.39301 5.40030 5.42401 5.43266 5.44862 5.45489 5.45881 5.47140 5.49882 5.51040 5.52869 5.56175 5.57830 5.58394 5.58991 5.60295 5.60564 5.61715 5.63069 5.64457 5.64923 5.67490 5.72185 5.73201 5.74838 5.75712 5.76591 5.79705 5.83794 5.86722 5.87309 5.91667 5.97249 5.98124 6.08950 6.43264 6.44943 6.50046 6.52267 6.55362 6.61353 6.65137 6.65377 6.66020 6.66920 6.69051 6.72677 6.74047 6.75537 6.75864 6.77562 6.82462 6.85606 6.86913 6.92010 6.94610 6.95535 6.96596 6.97618 6.99198 7.00257 7.01660 7.03275 7.05800 7.06711 7.08926 7.11047 7.13087 7.14185 7.17663 7.21932 7.32933 7.36787 7.38764 7.42963 7.46068 7.64647 8.05100 8.07388 14.35645 14.35997 14.37494 14.37986 14.38410 14.39367 14.40164 14.41718 14.41962 14.42429 14.43179 14.44363 14.44594 14.45194 14.46328 14.46693 14.47746 14.49274 14.49674 14.50955 14.54939 14.66176 14.66918 14.67415 14.67790 14.69233 14.70196 14.87054 14.88068 14.99531 15.05304 15.06554 15.07427 15.08176 15.08477 16.01968 19.34561 19.35824 19.36467 19.37811 19.38600 19.39485 19.39849 19.41745 19.45331 19.48993 19.52855 19.56599 19.61093 19.64696 19.66275 50.01492 50.01766 50.02358 50.04164 50.06488 50.08277 50.17274 66.98839 67.06311 67.07633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.831422 0.560235 0.563730 0.439504 -0.771066 0.440645 -1.004896 0.675198 0.301564 0.296837 -0.802359 0.356508 -0.710348 0.288512 0.398452 -0.858165 0.391237 0.475246 -0.653539 0.363006 0.322826 1.260898 -0.516268 -0.546931 -0.439403 -0.00000 -1.0263 2.7501 -1.2669 3.1971 -70.4493 -89.8434 -55.7905 -2.9605 7.7146 -15.3560 1.5785 -17.8157 16.2372 -2.9605 7.7146 -15.3560 -45.4305 8.7766 -29.6210 3.2024 -20.9412 -8.3537 -2.3757 4.8825 -6.5104 -0.8195 -1367.0822 -1479.5942 -320.1542 -78.4125 200.8071 10.5228 -59.9545 -15.2047 -84.8392 -486.9711 -277.3813 -236.4137 -57.9247 -9.6074 10.3203 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF23water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1153886 RMSD=2.384e-09 Dipole=0.9891893,0.3843289,-0.6752081 Quadrupole=-5.2180483,-7.1267322,12.3447805,-10.3068233,-10.1990194,1.9764227 PG=C01 [X(B1F3H14O7)] 0 0.7685218868 1.5842723949 1.2290244116 0 1.4162166575 0.8583028302 1.5605909178 0 1.1193678378 1.8415397357 0.2913372782 0 1.8398535889 -1.0235814664 2.1685231773 0 -0.6389980206 2.2074503228 -2.5426255316 0 -1.0548255985 1.3903324202 -2.2156810143 0 -1.4663957651 0.371642098 0.8306385169 0 -0.1304415312 1.1273470774 1.0796148916 0 -0.5368798502 2.0733721692 -3.4934797959 0 -2.2397888584 0.9480983257 0.852130577 0 2.412423971 -0.2904498211 1.849475819 0 2.6062672096 -0.5316510294 0.9217930841 0 0.5983347216 -2.3185156072 2.3994189952 0 -0.0093980301 -2.0925261685 3.1151524878 0 0.1140165513 -2.1034946038 1.5851733357 0 1.6913287616 2.0113273653 -1.1090697268 0 1.9904379029 1.0886453102 -1.2483063184 0 0.9051403224 2.1185963357 -1.6937235172 0 2.2562877512 -0.7102119594 -0.9394950328 0 1.3491885646 -1.0442098503 -0.8350216287 0 2.6906888596 -1.3151443854 -1.5538826017 0 -1.5758530957 -0.664606545 -0.1672824489 0 -2.6638207173 -1.52872915 0.0643530934 0 -1.7074054086 -0.138506507 -1.490468783 0 -0.3645315976 -1.4354983993 -0.126448821