Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF60 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:.5663,1.7963,1.1895;.9716,1.0588,1.7987;1.2764,2.1018,.4966;1.9932,-.6048,2.0988;1.2118,-.9688,-3.0669;.3806,-1.298,-3.4243;-1.2281,.6496,-.2565;-.1816,1.3641,.6553;1.2054,-1.2775,-2.1546;-2.0763,1.1073,-.2383;1.5015,-.005,2.6716;.7195,-.5313,2.9781;-.6615,-1.3949,3.4423;-.3833,-2.3159,3.4809;-1.2213,-1.347,2.6538;2.1884,2.4909,-.6041;1.6507,2.2115,-1.3924;2.2078,3.454,-.6404;.5349,1.6549,-2.5223;-.1921,1.4681,-1.9116;.8362,.7611,-2.7875;-1.3602,-.8005,-.162;-1.999,-1.3359,-1.2833;-.076,-1.3424,-.0487;-2.1192,-1.166,.9819; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071884/Gau-33645.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071884/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF60 #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/ CONF60 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 1 1 1 2 3 4 5 5 5 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 21 8 10 22 12 13 14 15 17 18 19 20 21 23 24 25 1.0389 1.0381 1.0156 1.4746 1.4815 0.9641 0.9628 0.9631 1.7921 1.561 0.9639 1.4592 0.9912 1.6938 0.9629 0.9681 0.9943 0.964 1.6828 0.9677 0.9798 1.3972 1.3985 1.4206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 21 21 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.4715 107.0799 106.1325 103.6687 101.9409 99.2248 111.1975 118.5348 113.0115 106.2819 106.4136 104.8194 105.2568 102.887 104.3077 100.5051 107.6262 105.1705 97.9458 106.2345 103.0471 111.7342 107.8889 110.8691 109.6554 107.6574 109.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 11 16 5 1 1 1 11 16 5 2 3 8 12 17 21 2 3 8 12 17 21 11 16 7 13 19 19 11 16 7 13 19 19 5 6 12 5 8 2 5 6 12 5 8 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.1258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.7934 180.2829 178.1042 169.7158 173.5687 181.9753 176.6955 185.7108 182.1663 179.6373 186.787 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 2 2 4 4 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 22 22 22 22 22 22 13 13 13 13 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 17 20 17 20 23 24 25 23 24 25 14 15 14 15 20 21 20 21 129.2209 -5.7844 -115.3795 109.6152 -42.4851 -153.6061 72.1949 -38.9261 117.4971 -133.5273 3.3318 112.3073 159.4178 58.8935 54.0934 -46.4308 -161.4675 -40.8588 78.437 65.8375 -173.5538 -54.258 143.5333 34.705 31.7776 -77.0507 7.1303 -97.8498 -102.7542 152.2658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 793.0322530923 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= 1.70D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 39 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00150 0.00235 0.00340 0.00504 0.00665 0.01078 0.01352 0.01773 0.02019 0.02128 0.02414 0.02529 0.02703 0.03116 0.03227 0.03441 0.03600 0.04035 0.04473 0.04792 0.04921 0.05748 0.06223 0.06540 0.06953 0.07195 0.07694 0.08019 0.08531 0.09403 0.10275 0.10849 0.11189 0.11386 0.12405 0.12714 0.13233 0.13727 0.14918 0.15337 0.15903 0.16655 0.19988 0.22997 0.25035 0.25131 0.28199 0.35260 0.37123 0.39221 0.41300 0.42005 0.44567 0.46172 0.46732 0.49395 0.50269 0.51558 0.53869 0.54638 0.54664 0.54755 0.54893 0.55056 0.55469 0.58878 1.99914 5.76278 -2.98661548e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 1.94949 1.93680 1.91975 2.86297 2.91986 1.82611 1.82446 1.83727 3.49442 2.97193 1.82456 2.74571 1.87059 3.26734 1.82451 1.83947 1.87352 1.82520 3.28251 1.84586 1.85113 2.66339 2.68820 2.70445 1.90696 1.88044 1.85206 1.82816 1.93295 1.60989 1.97236 2.05053 1.96307 1.89052 1.86542 1.84092 1.93691 1.80734 1.83516 1.73215 1.94128 1.84921 1.71244 1.83712 1.79975 1.95723 1.87956 1.94544 1.90737 1.88575 1.88714 3.15303 3.03084 3.16900 3.13213 2.91901 2.92835 3.16270 3.07423 3.24260 3.24473 3.18298 3.25583 2.24528 -0.11760 -2.02156 1.89875 -0.59764 -2.57341 1.41122 -0.56455 2.01528 -2.34467 0.01988 1.94312 -2.98932 1.55674 1.46220 -0.27493 -2.85038 -0.75133 1.31591 1.09766 -3.08647 -1.01923 2.55094 0.58650 0.54860 -1.41584 0.10096 -1.72525 -1.87565 2.58133 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00006 0.00002 -0.00003 -0.00026 0.00000 -0.00000 -0.00000 -0.00028 -0.00013 0.00000 -0.00004 -0.00002 0.00016 -0.00000 -0.00000 0.00002 -0.00000 -0.00017 -0.00001 0.00002 0.00004 -0.00006 0.00008 -0.00002 -0.00000 0.00003 0.00004 0.00021 -0.00001 -0.00008 0.00009 0.00000 0.00003 -0.00003 -0.00000 -0.00002 0.00012 0.00000 0.00000 0.00011 0.00004 0.00008 -0.00022 0.00000 0.00001 0.00004 -0.00002 -0.00000 -0.00004 0.00001 -0.00002 -0.00002 0.00007 -0.00000 -0.00007 0.00012 0.00008 0.00008 -0.00010 -0.00002 0.00010 -0.00014 -0.00028 -0.00028 -0.00027 -0.00026 0.00011 0.00012 0.00012 0.00013 0.00034 0.00043 0.00035 0.00044 0.00043 0.00034 0.00035 0.00026 0.00022 0.00026 0.00028 0.00026 0.00029 0.00031 0.00005 -0.00001 0.00002 -0.00004 -0.00015 -0.00014 -0.00029 -0.00028 -0.00003 0.00001 -0.00001 0.00007 -0.00006 0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00000 0.00005 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00009 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00005 0.00008 -0.00002 0.00001 -0.00007 0.00012 -0.00002 -0.00003 0.00002 0.00001 -0.00006 -0.00001 -0.00005 0.00004 -0.00008 0.00005 -0.00002 0.00005 -0.00002 -0.00009 -0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00005 0.00003 0.00012 -0.00006 0.00009 -0.00006 -0.00000 -0.00012 0.00009 -0.00000 -0.00003 -0.00003 -0.00004 -0.00007 0.00003 -0.00000 0.00021 0.00023 0.00027 0.00030 0.00022 0.00028 0.00010 0.00015 -0.00030 -0.00025 -0.00035 -0.00030 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00046 -0.00036 -0.00042 -0.00033 0.00004 0.00008 0.00001 0.00006 -0.00002 0.00008 0.00001 0.00003 -0.00031 0.00001 -0.00000 0.00000 -0.00024 -0.00015 0.00000 0.00001 -0.00002 0.00017 0.00001 0.00001 0.00004 -0.00000 -0.00027 0.00001 0.00003 0.00002 -0.00008 0.00009 0.00002 0.00008 0.00001 0.00005 0.00014 0.00011 -0.00010 0.00006 0.00002 0.00004 -0.00010 -0.00001 -0.00006 0.00016 -0.00007 0.00005 0.00009 0.00008 0.00006 -0.00030 -0.00003 0.00001 0.00003 -0.00005 -0.00000 -0.00002 0.00003 0.00004 0.00001 0.00019 -0.00006 0.00002 0.00006 0.00008 -0.00004 -0.00001 -0.00002 0.00007 -0.00016 -0.00032 -0.00035 -0.00024 -0.00026 0.00032 0.00036 0.00039 0.00043 0.00056 0.00071 0.00045 0.00059 0.00014 0.00009 0.00000 -0.00004 0.00020 0.00023 0.00025 0.00027 0.00029 0.00032 -0.00041 -0.00037 -0.00040 -0.00036 -0.00012 -0.00006 -0.00028 -0.00023 1.94947 1.93688 1.91976 2.86301 2.91955 1.82612 1.82446 1.83728 3.49418 2.97178 1.82456 2.74573 1.87058 3.26751 1.82452 1.83948 1.87356 1.82519 3.28225 1.84587 1.85115 2.66342 2.68812 2.70453 1.90699 1.88052 1.85206 1.82821 1.93309 1.61000 1.97226 2.05059 1.96310 1.89056 1.86533 1.84091 1.93685 1.80750 1.83508 1.73220 1.94137 1.84929 1.71250 1.83682 1.79972 1.95725 1.87960 1.94539 1.90737 1.88573 1.88717 3.15306 3.03085 3.16919 3.13207 2.91903 2.92842 3.16277 3.07419 3.24259 3.24471 3.18306 3.25567 2.24496 -0.11794 -2.02180 1.89848 -0.59733 -2.57306 1.41161 -0.56412 2.01585 -2.34396 0.02033 1.94371 -2.98918 1.55684 1.46220 -0.27496 -2.85019 -0.75110 1.31616 1.09793 -3.08617 -1.01891 2.55053 0.58613 0.54820 -1.41621 0.10084 -1.72532 -1.87593 2.58110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000008 0.001562 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.492749e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 21 8 10 22 12 13 14 15 17 18 19 20 21 23 24 25 1.0316 1.0249 1.0159 1.515 1.5451 0.9663 0.9655 0.9722 1.8492 1.5727 0.9655 1.453 0.9899 1.729 0.9655 0.9734 0.9914 0.9659 1.737 0.9768 0.9796 1.4094 1.4225 1.4311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 21 21 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.2609 107.7414 106.115 104.7457 110.7497 92.2397 113.008 117.487 112.4757 108.3187 106.881 105.4771 110.9767 103.5531 105.1467 99.245 111.2271 105.9519 98.1153 105.2595 103.118 112.1412 107.6911 111.4658 109.2841 108.0453 108.1251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 11 16 5 1 1 1 11 16 2 3 8 12 17 21 2 3 8 12 17 11 16 7 13 19 19 11 16 7 13 19 5 6 12 5 8 2 5 6 12 5 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.6552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.6543 181.5705 179.4579 167.2471 167.7824 181.2092 176.1404 185.7871 185.9094 182.3716 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 2 2 4 4 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 22 22 22 22 22 22 13 13 13 13 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 17 20 17 20 23 24 25 23 24 25 14 15 14 15 20 21 20 128.6451 -6.7379 -115.8269 108.7902 -34.2424 -147.4457 80.857 -32.3463 115.4672 -134.3396 1.1392 111.3324 -171.2753 89.1948 83.7779 -15.752 -163.3149 -43.0479 75.396 62.8914 -176.8416 -58.3976 146.1581 33.6041 31.4323 -81.1217 5.7844 -98.8497 -107.4668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0246841010 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:.5663,1.7963,1.1895;.9716,1.0588,1.7986;1.2764,2.1018,.4966;1.9932,-.6048,2.0988;1.2118,-.9689,-3.0669;.3806,-1.298,-3.4243;-1.2281,.6496,-.2565;-.1816,1.3641,.6553;1.2054,-1.2775,-2.1546;-2.0763,1.1073,-.2383;1.5015,-.005,2.6716;.7195,-.5313,2.9781;-.6616,-1.3949,3.4423;-.3833,-2.3159,3.4809;-1.2213,-1.347,2.6538;2.1884,2.4909,-.6041;1.6507,2.2115,-1.3924;2.2078,3.454,-.6404;.5348,1.6549,-2.5223;-.1921,1.4681,-1.9116;.8362,.7611,-2.7875;-1.3602,-.8005,-.162;-1.999,-1.336,-1.2832;-.076,-1.3424,-.0487;-2.1192,-1.166,.9819; 0.000000 1.038868 0.000000 1.038117 1.695854 0.000000 2.937362 1.975155 3.225898 0.000000 5.116552 5.276571 4.704378 5.237101 0.000000 5.558395 5.760445 5.266330 5.795283 0.962824 0.000000 2.573961 3.038064 2.991358 4.183022 4.058453 4.051690 0.000000 1.015623 1.652426 1.641673 3.269562 4.608514 4.903607 1.561033 0.000000 4.586866 4.597928 4.295731 4.377714 0.963108 1.514222 3.638510 4.098415 0.000000 3.081587 3.666229 3.573410 4.995362 4.808586 4.687420 0.963910 2.110472 4.486504 0.000000 2.513174 1.474646 3.036416 0.964091 5.826024 6.331478 4.056249 2.961933 4.999862 4.743989 0.000000 2.939387 1.995744 3.660699 1.549415 6.080752 6.457030 3.956067 3.130496 5.209362 4.565820 0.991159 0.000000 4.094670 3.374865 4.965830 3.078423 6.786742 6.945842 4.264047 3.950944 5.901190 4.670037 2.684175 1.693760 0.000000 4.802343 4.006852 5.583622 3.238197 6.872618 7.021508 4.845261 4.644086 5.946555 5.330776 3.089988 2.157362 0.962855 0.000000 3.901261 3.365756 4.773478 3.345396 6.228118 6.285836 3.529398 3.524949 5.386520 3.888325 3.035639 2.130138 0.968113 1.524813 0.000000 2.516133 3.050346 1.481493 4.114272 4.357603 5.057410 3.896629 2.910808 4.191784 4.498413 4.175108 4.911539 6.292471 6.812264 6.080286 0.000000 2.831034 3.460179 1.928892 4.498656 3.620939 4.249532 3.466606 2.875512 3.598969 4.054814 4.631589 5.243242 6.459682 6.955925 6.106053 0.994312 0.000000 2.965038 3.635128 1.997243 4.901369 5.142089 5.802596 4.451676 3.428704 5.067988 4.901241 4.840777 5.584893 6.958015 7.549286 6.757276 0.963984 1.555502 0.000000 3.714664 4.383730 3.140654 5.346781 2.763824 3.091414 3.041815 3.270335 3.030479 3.512055 5.537756 5.921856 6.805105 7.256018 6.236047 2.667011 1.682772 3.094726 0.000000 3.209314 3.909977 2.890960 5.015583 3.040467 3.204302 2.117192 2.569000 3.090399 2.545575 5.103368 5.360782 6.089446 6.590518 5.461434 2.902218 2.053861 3.364464 0.967686 0.000000 4.118372 4.597803 3.574454 5.203887 1.792135 2.202908 3.267977 3.640348 2.166268 3.885922 5.552592 5.909827 6.760295 7.088612 6.187510 3.096485 2.171087 3.707198 0.979797 1.524633 0.000000 3.504390 3.569106 3.975975 4.049042 3.883600 3.731048 1.459177 2.596578 3.283404 2.039111 4.105057 3.775984 3.719149 4.064692 2.871714 4.860196 4.433047 5.573187 3.897621 3.093868 3.762444 0.000000 4.744036 4.904880 5.070910 5.283051 3.691308 3.201267 2.364566 3.788267 3.321335 2.658421 5.446659 5.118342 4.911501 5.125265 4.013178 5.713215 5.090890 6.407379 4.111081 3.394456 3.833874 1.397172 0.000000 3.434605 3.205573 3.740090 3.071964 3.302644 3.406626 2.310581 2.798492 2.465975 3.168277 3.417123 3.232974 3.540094 3.674285 2.935182 4.486636 4.173413 5.345190 3.933923 3.373843 3.571790 1.398531 2.285274 0.000000 4.003695 3.894872 4.737463 4.298141 5.246628 5.067617 2.371517 3.203446 4.571990 2.580390 4.160847 3.527924 2.868907 3.252826 1.906410 5.868875 5.590805 6.534463 5.223111 4.361672 5.162945 1.420577 2.274687 2.295218 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:-.0907,2.0288,-.86;-.7778,2.1425,-.0892;.853,2.3035,-.5257;-1.3679,1.9243,1.783;2.6942,-1.3812,1.7468;2.6083,-2.2742,1.3973;.1335,-.5013,-1.2764;-.0382,1.0363,-1.0689;1.7838,-1.1115,1.9084;.0287,-.7417,-2.2039;-1.7815,2.2697,.9836;-2.5019,1.6229,.7712;-3.6818,.4813,.3546;-3.9898,.1184,1.1915;-3.161,-.2336,-.039;2.2455,2.5481,-.0829;2.6441,1.6498,-.2336;2.6627,3.1219,-.7355;3.0441,.0543,-.5889;2.2127,-.2007,-1.0134;3.016,-.4311,.2618;-.5618,-1.409,-.3698;-.0093,-2.6919,-.3977;-.4649,-.8831,.9225;-1.9335,-1.5228,-.7213; 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0.000000 1.031628 0.000000 1.024911 1.676979 0.000000 3.000393 2.037004 3.256788 0.000000 4.953099 5.015139 4.595850 4.941780 0.000000 5.732251 5.825734 5.434554 5.766213 0.965464 0.000000 2.585591 3.067133 2.986534 4.383696 3.993817 4.408240 0.000000 1.015889 1.653781 1.631096 3.389516 4.474448 5.145159 1.572678 0.000000 4.399340 4.371893 4.224208 4.281021 0.972244 1.534670 3.342265 3.858453 0.000000 3.113832 3.708209 3.588622 5.197190 4.806044 5.119643 0.965515 2.143019 4.198877 0.000000 2.546474 1.515020 3.053892 0.966338 5.485373 6.288603 4.147004 3.010627 4.767549 4.842157 0.000000 2.981485 2.036199 3.669971 1.556979 5.636964 6.340603 4.032180 3.175427 4.808218 4.664324 0.989876 0.000000 4.119087 3.403636 4.959349 3.152862 6.264345 6.770872 4.274807 3.955738 5.322733 4.707469 2.715686 1.729002 0.000000 4.904827 4.124192 5.665230 3.428970 6.410717 6.863139 4.938299 4.730235 5.469261 5.428808 3.218394 2.262038 0.965487 0.000000 3.919802 3.387397 4.751993 3.445721 5.700770 6.128337 3.529831 3.524708 4.740388 3.927103 3.074415 2.173887 0.973406 1.539744 0.000000 2.564952 3.086768 1.545122 4.148590 4.305116 5.166974 3.901435 2.944113 4.267782 4.526725 4.229379 4.943576 6.307110 6.914855 6.067004 0.000000 2.849908 3.459518 1.965333 4.528338 3.627463 4.410650 3.436819 2.880219 3.671106 4.055141 4.651521 5.227890 6.409191 6.993263 6.026553 0.991425 0.000000 3.067233 3.719015 2.097841 4.953471 5.127613 5.945222 4.481029 3.506403 5.149733 4.960606 4.936285 5.676145 7.041641 7.707617 6.812482 0.965852 1.562733 0.000000 3.674259 4.301704 3.148027 5.318115 2.810216 3.304239 2.865888 3.187557 2.933508 3.391946 5.462117 5.776907 6.573107 7.098551 5.964335 2.712304 1.737030 3.185228 0.000000 3.131594 3.781604 2.864481 4.960209 3.051979 3.517404 1.904346 2.450229 2.862864 2.425395 4.981256 5.175997 5.818493 6.392236 5.159038 2.940167 2.109603 3.464730 0.976787 0.000000 4.066571 4.493973 3.566757 5.140192 1.849168 2.369928 3.155952 3.570615 2.122546 3.828077 5.438295 5.714688 6.479771 6.884245 5.872541 3.114987 2.207376 3.756891 0.979575 1.532319 0.000000 3.501640 3.591974 3.953740 4.277192 3.656276 3.917496 1.452969 2.587229 2.810697 2.028779 4.197655 3.836732 3.697065 4.137187 2.822773 4.836193 4.359055 5.571965 3.621869 2.786131 3.520867 0.000000 4.766144 4.950120 5.081936 5.539885 3.622445 3.525307 2.375113 3.805816 2.951020 2.641335 5.558892 5.184791 4.875732 5.173969 3.947244 5.712926 5.046507 6.414363 3.857403 3.147504 3.640850 1.409408 0.000000 3.442066 3.249864 3.711732 3.324598 2.825036 3.279580 2.321835 2.799573 1.869500 3.182680 3.539430 3.303318 3.539831 3.792457 2.888922 4.425389 4.045676 5.303938 3.589443 3.011990 3.207156 1.422533 2.309609 0.000000 3.974650 3.870237 4.691552 4.445599 4.945371 5.185445 2.383515 3.176013 4.028485 2.612899 4.179176 3.530069 2.791194 3.242737 1.822680 5.843161 5.522714 6.552579 4.981661 4.095381 4.931208 1.431132 2.298740 2.310499 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:.0264,2.0383,-.934;-.6516,2.1969,-.1729;.9677,2.2716,-.6024;-1.262,2.2049,1.7705;2.1973,-1.3172,1.9918;2.3695,-2.266,2.0394;.1779,-.5079,-1.3574;.0374,1.0428,-1.1364;1.2682,-1.2479,1.7141;.0641,-.7694,-2.2798;-1.6738,2.4193,.923;-2.3839,1.7416,.7955;-3.5703,.545,.4079;-3.9828,.1955,1.2078;-3.0433,-.1914,.0509;2.4259,2.4294,-.1164;2.7354,1.4951,-.2352;2.9445,2.9614,-.7335;2.8958,-.2146,-.4969;2.023,-.3741,-.9055;2.8037,-.6209,.3897;-.532,-1.3831,-.4402;-.0489,-2.7063,-.4875;-.3573,-.8658,.8733;-1.9343,-1.4127,-.7243; 0.7017473 0.5741309 0.4068419 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= 336 336 336 336 336 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= 1.79D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 1.82785962e-01 1.46986403e+00 -1.63954126e-02 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 0.000814639 0.001083780 0.000752392 -0.001044531 0.001906922 -0.001194323 -0.001864862 -0.001190494 0.002131678 0.002061288 -0.001302028 -0.001133198 0.002424036 0.001571255 -0.001676740 -0.003045941 -0.001507593 -0.002327100 0.001571783 0.002930622 -0.001668770 -0.000374974 -0.001075457 -0.000683806 -0.000125941 -0.001399371 0.004981658 -0.001257602 -0.000598304 -0.000123330 0.000893101 -0.000073264 0.002064091 -0.000239679 -0.000061240 0.000526932 0.000158893 0.001521943 0.002333580 0.000789249 -0.003263302 0.001146303 -0.002912719 0.000846364 -0.004531050 0.001799962 0.000035080 -0.000814573 0.000086082 -0.000225245 -0.000613937 0.001345397 0.002592919 -0.000036641 0.001058946 0.002235009 -0.001820594 -0.003885941 -0.001506686 0.003907046 0.000504636 -0.001810946 -0.000907494 0.000181595 0.008716835 0.000500171 -0.004919946 -0.003864868 -0.009563331 0.009506646 -0.003272992 -0.000097058 -0.003524117 -0.002288941 0.008848095 0.009563331 0.002866867 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.073281440346 -860.073281920705 -0.000000480359 -860.073281920149 0.000000000556 -860.073281926780 -0.000000006632 -860.073281926931 -0.000000000151 -860.073281926964 -0.000000000033 -860.073281927 6 8.572720077182e+02 -3.637953543733e+03 1.121340769698e+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) PT17390S Tue Apr 25 11:14:22 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 -0.779601 0.561051 0.546014 0.313912 -0.605535 0.304302 -0.832747 0.491811 0.309676 0.326351 -0.731687 0.453638 -0.666795 0.316941 0.336955 -0.775039 0.460452 0.337162 -0.770058 0.363681 0.417082 0.969633 -0.452331 -0.441923 -0.452945 -0.00000 -24.64816 -24.64662 -24.63933 -19.17509 -19.13708 -19.13506 -19.13347 -19.13115 -19.13042 -19.11817 -6.85798 -1.19977 -1.15805 -1.15289 -1.07983 -1.03020 -1.02467 -1.01955 -1.01669 -1.01427 -0.99973 -0.58094 -0.57623 -0.57323 -0.54687 -0.54279 -0.54074 -0.53962 -0.52733 -0.52157 -0.50118 -0.49694 -0.44732 -0.42845 -0.42658 -0.42280 -0.41684 -0.40923 -0.40351 -0.39883 -0.39658 -0.38750 -0.38416 -0.37161 -0.36359 -0.34246 -0.33525 -0.33015 -0.32937 -0.32619 -0.32037 -0.00641 0.01958 0.02447 0.02744 0.06032 0.06969 0.08412 0.09384 0.09749 0.11232 0.12274 0.12621 0.13392 0.13945 0.14479 0.14565 0.15342 0.16703 0.17071 0.17492 0.17906 0.18478 0.18957 0.19251 0.19666 0.21185 0.21926 0.22321 0.23199 0.24033 0.24173 0.24824 0.25340 0.25855 0.26062 0.26803 0.27169 0.27479 0.27993 0.28235 0.28579 0.29878 0.30376 0.30888 0.31091 0.31913 0.33018 0.33795 0.34193 0.36425 0.36861 0.37879 0.38642 0.39932 0.42047 0.43562 0.44490 0.47682 0.48540 0.49529 0.50097 0.50171 0.51840 0.52247 0.52631 0.53178 0.55068 0.56567 0.56873 0.58327 0.59283 0.61124 0.61250 0.61975 0.62666 0.64844 0.66328 0.68642 0.70729 0.78147 0.92926 0.94543 0.95857 0.96581 0.97041 0.97759 0.98029 0.99447 1.00472 1.00822 1.01530 1.01975 1.03798 1.04745 1.06320 1.07604 1.08674 1.10113 1.11300 1.11769 1.13162 1.15210 1.19116 1.20573 1.21852 1.23774 1.25108 1.26898 1.27993 1.29009 1.31245 1.32337 1.34214 1.34562 1.35323 1.36117 1.37054 1.37403 1.38461 1.39277 1.40099 1.40450 1.42404 1.42609 1.44733 1.45389 1.47115 1.47604 1.49660 1.51939 1.52465 1.53859 1.55240 1.56602 1.59567 1.61670 1.62630 1.63066 1.66027 1.66365 1.67504 1.70360 1.72314 1.73453 1.77187 1.79353 1.81359 1.86821 1.89307 1.95123 1.98216 2.00848 2.01591 2.02482 2.03882 2.06733 2.09733 2.12278 2.19989 2.22671 2.24595 2.27092 2.27922 2.30265 2.36668 2.37920 2.38098 2.42791 2.44587 2.48770 2.58524 2.59642 2.62977 2.63063 2.68069 2.68700 2.71102 2.71693 2.74011 2.76474 2.78162 2.80706 2.83750 2.86234 3.07763 3.08941 3.09741 3.10353 3.11205 3.11533 3.14081 3.14981 3.15816 3.16861 3.17386 3.19824 3.21481 3.27854 3.28876 3.29736 3.31163 3.32091 3.33361 3.36585 3.50320 3.51668 3.67246 3.67629 3.70636 3.71904 3.74720 3.78258 3.80323 3.82068 3.82190 3.83560 3.84773 3.85706 3.87584 3.89004 3.89101 3.90285 3.90598 3.91404 3.93086 3.94016 3.96278 3.97016 4.09673 4.22263 4.24087 4.36374 4.64277 4.65992 4.96801 4.98280 4.99781 5.01057 5.03443 5.08190 5.15760 5.32070 5.36125 5.37468 5.38626 5.40256 5.46406 5.56098 5.63156 5.63564 5.64294 5.65712 5.72498 5.74432 5.77001 6.32959 6.33622 6.36218 6.40526 6.42264 6.45731 6.54180 6.61338 6.66143 14.54919 49.86229 49.87615 49.88417 49.90484 49.92532 49.94142 49.97184 66.83112 66.83919 66.86408 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 -0.734163 0.553500 0.527578 0.314833 -0.666464 0.316566 -0.797618 0.491008 0.317921 0.338362 -0.724364 0.443250 -0.687552 0.323075 0.338937 -0.760470 0.429653 0.339480 -0.756970 0.372078 0.392940 0.930882 -0.434096 -0.429182 -0.439183 -0.00000 1.38864288e-01 1.42283876e+00 -8.70377508e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3530 3.6165 -0.2212 3.6404 -75.1506 -74.1886 -59.8273 5.4272 -13.0530 -6.2377 -5.4284 -4.4665 9.8949 5.4272 -13.0530 -6.2377 -24.0926 10.4503 -16.5783 51.2530 -1.8641 25.5294 -20.7557 -2.1614 8.2339 -23.2784 -1680.7327 -1252.2384 -411.0760 128.8759 -140.0095 66.3436 -102.3816 -59.5826 32.0341 -417.5536 -322.2809 -233.5251 -78.0107 -14.2507 -8.0131 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0732819 3.972E-9 8.384E-6 -5.0211787,13.4459586,-8.4247799,-4.1463974,2.6183359,-3.1850741 C01 [X(B1F3H14O7)] 0.8729501 0.9176325 0.6687584 0.000002156 -0.000021577 0.000012432 -0.000009234 0.000013716 -0.000005415 0.000008344 0.000003848 -0.000007499 0.000002816 -0.000006856 -0.000000086 -0.000004647 0.000002344 0.000000314 0.000002602 -0.000000682 -0.000003075 0.000002464 0.000019700 0.000000819 -0.000003261 0.000004913 -0.000003356 0.000003850 -0.000002247 0.000006051 0.000003320 0.000006270 -0.000000875 0.000002067 -0.000005477 0.000006729 -0.000003590 0.000002017 0.000003581 0.000002241 0.000014316 0.000010718 -0.000006613 -0.000009609 -0.000008379 -0.000009041 -0.000007455 -0.000009693 -0.000003988 0.000002975 0.000010050 -0.000000399 -0.000012839 -0.000008743 0.000006988 -0.000002878 0.000007385 0.000007745 0.000015920 -0.000012925 -0.000009937 -0.000002871 0.000012153 0.000011606 0.000001668 0.000003766 0.000013723 -0.000024781 -0.000013682 0.000003098 0.000003694 0.000001388 -0.000009736 0.000003410 -0.000004810 -0.000012572 0.000002482 0.000003152 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:.5693,1.8437,1.2102;.9833,1.098,1.7906;1.2605,2.16,.5227;2.1622,-.5297,2.1224;1.2608,-1.1157,-2.701;.7587,-1.6027,-3.3664;-1.2707,.7849,-.2658;-.192,1.434,.6767;.8008,-1.2953,-1.8635;-2.1245,1.2341,-.2279;1.5604,.0006,2.6613;.8124,-.6042,2.8948;-.601,-1.5284,3.2661;-.3894,-2.4671,3.3445;-1.1396,-1.4557,2.4586;2.1844,2.5556,-.6509;1.6188,2.2543,-1.4074;2.2511,3.5154,-.7352;.4187,1.5535,-2.4495;-.2582,1.3629,-1.7716;.7621,.6647,-2.677;-1.4025,-.6618,-.2375;-2.103,-1.1534,-1.3573;-.0921,-1.2152,-.223;-2.085,-1.1025,.9408; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF60 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:.5693,1.8437,1.2102;.9833,1.098,1.7906;1.2605,2.16,.5227;2.1622,-.5297,2.1225;1.2608,-1.1157,-2.701;.7587,-1.6027,-3.3664;-1.2707,.7849,-.2658;-.192,1.434,.6767;.8008,-1.2953,-1.8635;-2.1245,1.2341,-.2279;1.5604,.0006,2.6613;.8124,-.6042,2.8948;-.601,-1.5284,3.2661;-.3894,-2.4671,3.3445;-1.1396,-1.4557,2.4586;2.1844,2.5556,-.6509;1.6188,2.2543,-1.4074;2.2511,3.5154,-.7352;.4187,1.5535,-2.4495;-.2582,1.3629,-1.7716;.7621,.6647,-2.677;-1.4025,-.6618,-.2375;-2.103,-1.1534,-1.3573;-.0921,-1.2152,-.223;-2.085,-1.1025,.9408; Optimization 7H2O-BF3/ CONF60 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/CONF60/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 21 8 10 22 12 13 14 15 17 18 19 20 21 23 24 25 1.0316 1.0249 1.0159 1.515 1.5451 0.9663 0.9655 0.9722 1.8492 1.5727 0.9655 1.453 0.9899 1.729 0.9655 0.9734 0.9914 0.9659 1.737 0.9768 0.9796 1.4094 1.4225 1.4311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 21 21 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.2609 107.7414 106.115 104.7457 110.7497 92.2397 113.008 117.487 112.4757 108.3187 106.881 105.4771 110.9767 103.5531 105.1467 99.245 111.2271 105.9519 98.1153 105.2595 103.118 112.1412 107.6911 111.4658 109.2841 108.0453 108.1251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 11 16 5 1 1 1 11 16 5 2 3 8 12 17 21 2 3 8 12 17 21 11 16 7 13 19 19 11 16 7 13 19 19 5 6 12 5 8 2 5 6 12 5 8 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.6552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.6543 181.5705 179.4579 167.2471 167.7824 181.2092 176.1404 185.7871 185.9094 182.3716 186.5452 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 2 2 4 4 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 22 22 22 22 22 22 13 13 13 13 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 17 20 17 20 23 24 25 23 24 25 14 15 14 15 20 21 20 21 128.6451 -6.7379 -115.8269 108.7902 -34.2424 -147.4457 80.857 -32.3463 115.4672 -134.3396 1.1392 111.3324 -171.2753 89.1948 83.7779 -15.752 -163.3149 -43.0479 75.396 62.8914 -176.8416 -58.3976 146.1581 33.6041 31.4323 -81.1217 5.7844 -98.8497 -107.4668 147.8991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00069 0.00162 0.00201 0.00317 0.00522 0.00559 0.00743 0.00878 0.00959 0.01054 0.01132 0.01241 0.01303 0.01340 0.01491 0.01627 0.01757 0.01765 0.01857 0.02252 0.02267 0.02443 0.02648 0.02655 0.02831 0.03096 0.03541 0.03639 0.03684 0.03957 0.04911 0.05553 0.05847 0.06176 0.06892 0.07525 0.07646 0.08139 0.08761 0.08990 0.09947 0.11299 0.14346 0.15539 0.17984 0.19113 0.25811 0.26883 0.28065 0.33964 0.34836 0.35855 0.37324 0.38566 0.42545 0.44549 0.45855 0.47964 0.48239 0.48373 0.48916 0.52357 0.52453 0.52566 0.52625 0.52648 1.60012 2.81203 Angle between quadratic step and forces= 81.19 degrees. 1 2 3 0.00152963 0.00000199 0.00000000 0.00000080 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 1.94949 1.93680 1.91975 2.86297 2.91986 1.82611 1.82446 1.83727 3.49442 2.97193 1.82456 2.74571 1.87059 3.26734 1.82451 1.83947 1.87352 1.82520 3.28251 1.84586 1.85113 2.66339 2.68820 2.70445 1.90696 1.88044 1.85206 1.82816 1.93295 1.60989 1.97236 2.05053 1.96307 1.89052 1.86542 1.84092 1.93691 1.80734 1.83516 1.73215 1.94128 1.84921 1.71244 1.83712 1.79975 1.95723 1.87956 1.94544 1.90737 1.88575 1.88714 3.15303 3.03084 3.16900 3.13213 2.91901 2.92835 3.16270 3.07423 3.24260 3.24473 3.18298 3.25583 2.24528 -0.11760 -2.02156 1.89875 -0.59764 -2.57341 1.41122 -0.56455 2.01528 -2.34467 0.01988 1.94312 -2.98932 1.55674 1.46220 -0.27493 -2.85038 -0.75133 1.31591 1.09766 -3.08647 -1.01923 2.55094 0.58650 0.54860 -1.41584 0.10096 -1.72525 -1.87565 2.58133 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00015 0.00004 0.00074 -0.00067 0.00001 0.00000 0.00000 -0.00013 -0.00028 -0.00000 0.00010 -0.00002 0.00021 0.00002 0.00002 0.00005 -0.00000 -0.00030 0.00004 0.00002 -0.00004 -0.00006 0.00003 0.00009 0.00024 -0.00002 0.00001 0.00013 0.00038 -0.00006 -0.00007 0.00003 0.00033 -0.00011 0.00003 -0.00027 0.00038 -0.00013 0.00031 0.00010 0.00013 -0.00005 -0.00146 -0.00007 0.00001 -0.00001 -0.00007 0.00001 0.00001 0.00006 0.00022 0.00011 0.00038 -0.00016 -0.00008 -0.00019 -0.00001 -0.00020 0.00006 -0.00015 0.00024 -0.00019 -0.00157 -0.00155 -0.00136 -0.00133 0.00182 0.00164 0.00204 0.00187 0.00213 0.00244 0.00176 0.00207 -0.00041 -0.00013 -0.00058 -0.00030 0.00065 0.00066 0.00068 0.00079 0.00079 0.00082 -0.00160 -0.00152 -0.00195 -0.00186 -0.00109 -0.00079 -0.00139 -0.00109 -0.00024 0.00015 0.00004 0.00074 -0.00067 0.00001 0.00000 0.00000 -0.00013 -0.00028 -0.00000 0.00010 -0.00002 0.00021 0.00002 0.00002 0.00005 -0.00000 -0.00030 0.00004 0.00002 -0.00004 -0.00006 0.00003 0.00009 0.00024 -0.00002 0.00001 0.00013 0.00038 -0.00006 -0.00007 0.00003 0.00033 -0.00011 0.00003 -0.00027 0.00038 -0.00013 0.00031 0.00010 0.00013 -0.00005 -0.00146 -0.00007 0.00001 -0.00001 -0.00007 0.00001 0.00001 0.00006 0.00022 0.00011 0.00038 -0.00016 -0.00008 -0.00019 -0.00001 -0.00020 0.00006 -0.00015 0.00024 -0.00019 -0.00157 -0.00155 -0.00136 -0.00133 0.00182 0.00164 0.00204 0.00187 0.00213 0.00244 0.00176 0.00207 -0.00041 -0.00013 -0.00058 -0.00030 0.00065 0.00066 0.00068 0.00079 0.00079 0.00082 -0.00160 -0.00152 -0.00195 -0.00186 -0.00109 -0.00079 -0.00139 -0.00109 1.94926 1.93695 1.91979 2.86371 2.91919 1.82612 1.82446 1.83728 3.49429 2.97165 1.82456 2.74582 1.87057 3.26755 1.82453 1.83949 1.87358 1.82519 3.28221 1.84590 1.85115 2.66336 2.68814 2.70448 1.90705 1.88068 1.85204 1.82817 1.93307 1.61026 1.97230 2.05046 1.96310 1.89084 1.86532 1.84095 1.93664 1.80772 1.83503 1.73246 1.94138 1.84934 1.71238 1.83566 1.79968 1.95724 1.87956 1.94537 1.90737 1.88575 1.88720 3.15325 3.03095 3.16938 3.13198 2.91893 2.92816 3.16269 3.07403 3.24266 3.24458 3.18322 3.25564 2.24371 -0.11914 -2.02292 1.89741 -0.59583 -2.57177 1.41326 -0.56268 2.01741 -2.34223 0.02164 1.94519 -2.98972 1.55662 1.46162 -0.27522 -2.84974 -0.75067 1.31659 1.09845 -3.08567 -1.01841 2.54934 0.58499 0.54665 -1.41770 0.09986 -1.72604 -1.87704 2.58024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000008 0.006981 0.001530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.702656e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 799.2813492056 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) -0.0251264516 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.031628 0.000000 1.024911 1.676979 0.000000 3.000393 2.037004 3.256788 0.000000 4.953099 5.015139 4.595850 4.941780 0.000000 5.732251 5.825734 5.434554 5.766213 0.965464 0.000000 2.585591 3.067133 2.986534 4.383696 3.993817 4.408240 0.000000 1.015889 1.653781 1.631096 3.389516 4.474448 5.145159 1.572678 0.000000 4.399340 4.371893 4.224208 4.281021 0.972244 1.534670 3.342265 3.858453 0.000000 3.113832 3.708209 3.588622 5.197190 4.806044 5.119643 0.965515 2.143019 4.198877 0.000000 2.546474 1.515020 3.053892 0.966338 5.485373 6.288603 4.147004 3.010627 4.767549 4.842157 0.000000 2.981485 2.036199 3.669971 1.556979 5.636964 6.340603 4.032180 3.175427 4.808218 4.664324 0.989876 0.000000 4.119087 3.403636 4.959349 3.152862 6.264345 6.770872 4.274807 3.955738 5.322733 4.707469 2.715686 1.729002 0.000000 4.904827 4.124192 5.665230 3.428970 6.410717 6.863139 4.938299 4.730235 5.469261 5.428808 3.218394 2.262038 0.965487 0.000000 3.919802 3.387397 4.751993 3.445721 5.700770 6.128337 3.529831 3.524708 4.740388 3.927103 3.074415 2.173887 0.973406 1.539744 0.000000 2.564952 3.086768 1.545122 4.148590 4.305116 5.166974 3.901435 2.944113 4.267782 4.526725 4.229379 4.943576 6.307110 6.914855 6.067004 0.000000 2.849908 3.459518 1.965333 4.528338 3.627463 4.410650 3.436819 2.880219 3.671106 4.055141 4.651521 5.227890 6.409191 6.993263 6.026553 0.991425 0.000000 3.067233 3.719015 2.097841 4.953471 5.127613 5.945222 4.481029 3.506403 5.149733 4.960606 4.936285 5.676145 7.041641 7.707617 6.812482 0.965852 1.562733 0.000000 3.674259 4.301704 3.148027 5.318115 2.810216 3.304239 2.865888 3.187557 2.933508 3.391946 5.462117 5.776907 6.573107 7.098551 5.964335 2.712304 1.737030 3.185228 0.000000 3.131594 3.781604 2.864481 4.960209 3.051979 3.517404 1.904346 2.450229 2.862864 2.425395 4.981256 5.175997 5.818493 6.392236 5.159038 2.940167 2.109603 3.464730 0.976787 0.000000 4.066571 4.493973 3.566757 5.140192 1.849168 2.369928 3.155952 3.570615 2.122546 3.828077 5.438295 5.714688 6.479771 6.884245 5.872541 3.114987 2.207376 3.756891 0.979575 1.532319 0.000000 3.501640 3.591974 3.953740 4.277192 3.656276 3.917496 1.452969 2.587229 2.810697 2.028779 4.197655 3.836732 3.697065 4.137187 2.822773 4.836193 4.359055 5.571965 3.621869 2.786131 3.520867 0.000000 4.766144 4.950120 5.081936 5.539885 3.622445 3.525307 2.375113 3.805816 2.951020 2.641335 5.558892 5.184791 4.875732 5.173969 3.947244 5.712926 5.046507 6.414363 3.857403 3.147504 3.640850 1.409408 0.000000 3.442066 3.249864 3.711732 3.324598 2.825036 3.279580 2.321835 2.799573 1.869500 3.182680 3.539430 3.303318 3.539831 3.792457 2.888922 4.425389 4.045676 5.303938 3.589443 3.011990 3.207156 1.422533 2.309609 0.000000 3.974650 3.870237 4.691552 4.445599 4.945371 5.185445 2.383515 3.176013 4.028485 2.612899 4.179176 3.530069 2.791194 3.242737 1.822680 5.843161 5.522714 6.552579 4.981661 4.095381 4.931208 1.431132 2.298740 2.310499 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:.0264,2.0383,-.934;-.6516,2.1969,-.1729;.9677,2.2716,-.6024;-1.262,2.2049,1.7705;2.1973,-1.3172,1.9918;2.3695,-2.266,2.0394;.1779,-.5079,-1.3574;.0374,1.0428,-1.1364;1.2682,-1.2479,1.7141;.0641,-.7694,-2.2798;-1.6738,2.4193,.923;-2.3839,1.7416,.7955;-3.5703,.545,.4079;-3.9828,.1955,1.2078;-3.0433,-.1914,.0509;2.4259,2.4294,-.1164;2.7354,1.4951,-.2352;2.9445,2.9614,-.7335;2.8958,-.2146,-.4969;2.023,-.3741,-.9055;2.8037,-.6209,.3897;-.532,-1.3831,-.4402;-.0489,-2.7063,-.4875;-.3573,-.8658,.8733;-1.9343,-1.4127,-.7243; 0.7017473 0.5741309 0.4068419 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= 1.79D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073281926945 -860.073281927 1 8.572720027470e+02 -3.637953537003e+03 1.121340767939e+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= 3.49D+01 1.05D+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= 1.77D+00 1.42D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.42D-02 1.82D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.86D-05 9.23D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.89D-07 4.50D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.33D-10 1.96D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.83D-13 3.95D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.18D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.889 0.982 93.575 -0.560 1.174 89.785 89.408 0.655 88.144 -0.127 0.938 85.633 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4154.200S Tue Apr 25 11:23:09 2023 -24.64816 -24.64662 -24.63933 -19.17509 -19.13708 -19.13506 -19.13347 -19.13115 -19.13042 -19.11817 -6.85798 -1.19977 -1.15805 -1.15289 -1.07983 -1.03020 -1.02467 -1.01955 -1.01669 -1.01427 -0.99973 -0.58094 -0.57623 -0.57323 -0.54687 -0.54279 -0.54074 -0.53962 -0.52733 -0.52157 -0.50118 -0.49694 -0.44732 -0.42845 -0.42658 -0.42280 -0.41684 -0.40923 -0.40351 -0.39883 -0.39658 -0.38750 -0.38416 -0.37161 -0.36359 -0.34246 -0.33525 -0.33015 -0.32937 -0.32619 -0.32037 -0.00641 0.01958 0.02447 0.02744 0.06032 0.06969 0.08412 0.09384 0.09749 0.11232 0.12274 0.12621 0.13392 0.13945 0.14479 0.14565 0.15342 0.16703 0.17071 0.17492 0.17906 0.18478 0.18957 0.19251 0.19666 0.21185 0.21926 0.22321 0.23199 0.24033 0.24173 0.24824 0.25340 0.25855 0.26062 0.26803 0.27169 0.27479 0.27993 0.28235 0.28579 0.29878 0.30376 0.30888 0.31091 0.31913 0.33018 0.33795 0.34193 0.36425 0.36861 0.37879 0.38642 0.39932 0.42047 0.43562 0.44490 0.47682 0.48540 0.49529 0.50097 0.50171 0.51840 0.52247 0.52631 0.53178 0.55068 0.56567 0.56873 0.58327 0.59283 0.61124 0.61250 0.61975 0.62666 0.64844 0.66328 0.68642 0.70729 0.78147 0.92926 0.94543 0.95857 0.96581 0.97041 0.97759 0.98029 0.99447 1.00472 1.00822 1.01530 1.01975 1.03798 1.04745 1.06320 1.07604 1.08674 1.10113 1.11300 1.11769 1.13162 1.15210 1.19116 1.20573 1.21852 1.23774 1.25108 1.26898 1.27993 1.29009 1.31245 1.32337 1.34214 1.34562 1.35323 1.36117 1.37054 1.37403 1.38461 1.39277 1.40099 1.40450 1.42404 1.42609 1.44733 1.45389 1.47115 1.47604 1.49660 1.51939 1.52465 1.53859 1.55240 1.56602 1.59567 1.61670 1.62630 1.63066 1.66027 1.66365 1.67504 1.70360 1.72314 1.73453 1.77187 1.79353 1.81359 1.86821 1.89307 1.95123 1.98216 2.00848 2.01591 2.02482 2.03882 2.06733 2.09733 2.12278 2.19989 2.22671 2.24595 2.27092 2.27922 2.30265 2.36668 2.37920 2.38098 2.42791 2.44587 2.48770 2.58524 2.59642 2.62977 2.63063 2.68069 2.68700 2.71102 2.71693 2.74011 2.76474 2.78162 2.80706 2.83750 2.86234 3.07763 3.08941 3.09741 3.10353 3.11205 3.11533 3.14081 3.14981 3.15816 3.16861 3.17386 3.19824 3.21481 3.27854 3.28876 3.29736 3.31163 3.32091 3.33361 3.36585 3.50320 3.51668 3.67246 3.67629 3.70636 3.71904 3.74720 3.78258 3.80323 3.82068 3.82190 3.83560 3.84773 3.85706 3.87584 3.89004 3.89101 3.90285 3.90598 3.91404 3.93086 3.94016 3.96278 3.97016 4.09673 4.22263 4.24087 4.36374 4.64277 4.65992 4.96801 4.98280 4.99781 5.01057 5.03443 5.08190 5.15760 5.32070 5.36125 5.37468 5.38626 5.40256 5.46406 5.56098 5.63156 5.63564 5.64294 5.65712 5.72498 5.74432 5.77001 6.32959 6.33622 6.36218 6.40526 6.42264 6.45731 6.54180 6.61338 6.66143 14.54919 49.86229 49.87615 49.88417 49.90484 49.92532 49.94142 49.97184 66.83112 66.83919 66.86408 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 -0.734163 0.553500 0.527578 0.314833 -0.666464 0.316566 -0.797618 0.491008 0.317921 0.338362 -0.724364 0.443250 -0.687552 0.323075 0.338937 -0.760470 0.429653 0.339480 -0.756970 0.372078 0.392940 0.930882 -0.434096 -0.429182 -0.439183 -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 0.837923 -0.031977 -0.459256 0.033718 -0.025540 0.008662 0.008048 0.930882 -0.434096 -0.429182 -0.439183 -0.00000 1.38864491e-01 1.42283899e+00 -8.70379073e-02 9.58892281e+01 9.82057464e-01 9.35753109e+01 -5.59871632e-01 1.17397884e+00 8.97849853e+01 -16.5596 -13.7157 -0.0002 0.0008 0.0009 9.5632 18.5291 35.5935 43.7314 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 17.6840 34.3336 43.4445 48.9324 54.5987 67.9230 74.1589 91.3032 114.6309 145.2759 163.5106 165.6922 189.8798 224.0805 230.7099 232.3519 241.8032 250.9611 292.8716 306.3851 310.8604 324.1434 331.7502 348.6475 363.7166 381.1365 400.4524 455.5224 471.9375 496.7157 500.0872 510.4335 523.8693 569.6946 609.3751 627.3330 721.2684 741.9200 770.4011 835.4245 887.4183 922.8501 958.4104 963.0837 975.9232 1008.5226 1129.8071 1337.6149 1599.9106 1600.2123 1605.6133 1632.6600 1660.7507 1725.5461 1729.6149 2476.7736 2643.8291 2864.7903 3268.9489 3303.5398 3511.7073 3586.3758 3653.9281 3677.8173 3815.6410 3819.6457 3820.2360 3831.4769 3832.9456 6.3854 5.2081 6.1009 8.5309 7.0200 6.6193 6.3566 6.8553 6.7888 5.8741 7.3123 7.2555 5.7546 6.3360 2.7007 1.3440 2.6343 1.4887 4.7211 1.6056 3.4530 1.2774 1.1364 1.1461 5.7597 1.1769 2.0628 1.1609 1.3830 3.5263 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0732819 9.461E-10 8.383E-6 0.1848296 0.2058853 -859.8673966 -859.8664524 -859.9391835 -5.0211804,13.4459587,-8.4247783,-4.1463976,2.6183361,-3.1850737 C01 [X(B1F3H14O7)] 0.8729502 0.9176328 0.6687583 -1.2360376 -0.1585341 -0.1004103 -0.1350763 -1.083902 0.357929 -0.1088849 0.333179 -1.2953537 0.5229795 -0.3729545 0.3150971 -0.3524074 1.0671092 -0.5784694 0.2886487 -0.5539722 0.8851334 0.8244248 0.3017427 -0.5752138 0.2819463 0.5563261 -0.3127984 -0.5423463 -0.3192401 1.0117881 0.4204727 -0.0150112 0.0210349 0.0284252 0.3244055 -0.0407753 0.0358761 -0.0214578 0.3928146 -0.7364779 0.1900543 0.0692827 0.2090654 -0.9977548 -0.0223529 0.0678448 -0.0087569 -0.8739906 0.3444689 -0.0757782 -0.0358308 -0.0715647 0.375165 -0.0316383 0.0010421 0.0039232 0.3931731 -0.9977672 -0.2148085 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0.000000308 0.000002610 -0.000000677 -0.000003065 0.000002450 0.000019683 0.000000817 -0.000003233 0.000004935 -0.000003330 0.000003850 -0.000002248 0.000006046 0.000003325 0.000006264 -0.000000874 0.000002064 -0.000005502 0.000006722 -0.000003571 0.000002029 0.000003579 0.000002236 0.000014305 0.000010709 -0.000006617 -0.000009599 -0.000008379 -0.000009036 -0.000007458 -0.000009681 -0.000003965 0.000002979 0.000010055 -0.000000418 -0.000012846 -0.000008760 0.000006989 -0.000002871 0.000007385 0.000007743 0.000015895 -0.000012904 -0.000009923 -0.000002866 0.000012131 0.000011596 0.000001693 0.000003768 0.000013760 -0.000024773 -0.000013698 0.000003099 0.000003696 0.000001397 -0.000009765 0.000003422 -0.000004811 -0.000012579 0.000002481 0.000003158 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:.5693,1.8437,1.2102;.9833,1.098,1.7906;1.2605,2.16,.5227;2.1622,-.5297,2.1224;1.2608,-1.1157,-2.701;.7587,-1.6027,-3.3664;-1.2707,.7849,-.2658;-.192,1.434,.6767;.8008,-1.2953,-1.8635;-2.1245,1.2341,-.2279;1.5604,.0006,2.6613;.8124,-.6042,2.8948;-.601,-1.5284,3.2661;-.3894,-2.4671,3.3445;-1.1396,-1.4557,2.4586;2.1844,2.5556,-.6509;1.6188,2.2543,-1.4074;2.2511,3.5154,-.7352;.4187,1.5535,-2.4495;-.2582,1.3629,-1.7716;.7621,.6647,-2.677;-1.4025,-.6618,-.2375;-2.103,-1.1534,-1.3573;-.0921,-1.2152,-.223;-2.085,-1.1025,.9408; 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:.5693,1.8437,1.2102;.9833,1.098,1.7906;1.2605,2.16,.5227;2.1622,-.5297,2.1225;1.2608,-1.1157,-2.701;.7587,-1.6027,-3.3664;-1.2707,.7849,-.2658;-.192,1.434,.6767;.8008,-1.2953,-1.8635;-2.1245,1.2341,-.2279;1.5604,.0006,2.6613;.8124,-.6042,2.8948;-.601,-1.5284,3.2661;-.3894,-2.4671,3.3445;-1.1396,-1.4557,2.4586;2.1844,2.5556,-.6509;1.6188,2.2543,-1.4074;2.2511,3.5154,-.7352;.4187,1.5535,-2.4495;-.2582,1.3629,-1.7716;.7621,.6647,-2.677;-1.4025,-.6618,-.2375;-2.103,-1.1534,-1.3573;-.0921,-1.2152,-.223;-2.085,-1.1025,.9408; 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/ CONF60 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 51 799.2813492056 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) -0.0251264516 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031628 0.000000 1.024911 1.676979 0.000000 3.000393 2.037004 3.256788 0.000000 4.953099 5.015139 4.595850 4.941780 0.000000 5.732251 5.825734 5.434554 5.766213 0.965464 0.000000 2.585591 3.067133 2.986534 4.383696 3.993817 4.408240 0.000000 1.015889 1.653781 1.631096 3.389516 4.474448 5.145159 1.572678 0.000000 4.399340 4.371893 4.224208 4.281021 0.972244 1.534670 3.342265 3.858453 0.000000 3.113832 3.708209 3.588622 5.197190 4.806044 5.119643 0.965515 2.143019 4.198877 0.000000 2.546474 1.515020 3.053892 0.966338 5.485373 6.288603 4.147004 3.010627 4.767549 4.842157 0.000000 2.981485 2.036199 3.669971 1.556979 5.636964 6.340603 4.032180 3.175427 4.808218 4.664324 0.989876 0.000000 4.119087 3.403636 4.959349 3.152862 6.264345 6.770872 4.274807 3.955738 5.322733 4.707469 2.715686 1.729002 0.000000 4.904827 4.124192 5.665230 3.428970 6.410717 6.863139 4.938299 4.730235 5.469261 5.428808 3.218394 2.262038 0.965487 0.000000 3.919802 3.387397 4.751993 3.445721 5.700770 6.128337 3.529831 3.524708 4.740388 3.927103 3.074415 2.173887 0.973406 1.539744 0.000000 2.564952 3.086768 1.545122 4.148590 4.305116 5.166974 3.901435 2.944113 4.267782 4.526725 4.229379 4.943576 6.307110 6.914855 6.067004 0.000000 2.849908 3.459518 1.965333 4.528338 3.627463 4.410650 3.436819 2.880219 3.671106 4.055141 4.651521 5.227890 6.409191 6.993263 6.026553 0.991425 0.000000 3.067233 3.719015 2.097841 4.953471 5.127613 5.945222 4.481029 3.506403 5.149733 4.960606 4.936285 5.676145 7.041641 7.707617 6.812482 0.965852 1.562733 0.000000 3.674259 4.301704 3.148027 5.318115 2.810216 3.304239 2.865888 3.187557 2.933508 3.391946 5.462117 5.776907 6.573107 7.098551 5.964335 2.712304 1.737030 3.185228 0.000000 3.131594 3.781604 2.864481 4.960209 3.051979 3.517404 1.904346 2.450229 2.862864 2.425395 4.981256 5.175997 5.818493 6.392236 5.159038 2.940167 2.109603 3.464730 0.976787 0.000000 4.066571 4.493973 3.566757 5.140192 1.849168 2.369928 3.155952 3.570615 2.122546 3.828077 5.438295 5.714688 6.479771 6.884245 5.872541 3.114987 2.207376 3.756891 0.979575 1.532319 0.000000 3.501640 3.591974 3.953740 4.277192 3.656276 3.917496 1.452969 2.587229 2.810697 2.028779 4.197655 3.836732 3.697065 4.137187 2.822773 4.836193 4.359055 5.571965 3.621869 2.786131 3.520867 0.000000 4.766144 4.950120 5.081936 5.539885 3.622445 3.525307 2.375113 3.805816 2.951020 2.641335 5.558892 5.184791 4.875732 5.173969 3.947244 5.712926 5.046507 6.414363 3.857403 3.147504 3.640850 1.409408 0.000000 3.442066 3.249864 3.711732 3.324598 2.825036 3.279580 2.321835 2.799573 1.869500 3.182680 3.539430 3.303318 3.539831 3.792457 2.888922 4.425389 4.045676 5.303938 3.589443 3.011990 3.207156 1.422533 2.309609 0.000000 3.974650 3.870237 4.691552 4.445599 4.945371 5.185445 2.383515 3.176013 4.028485 2.612899 4.179176 3.530069 2.791194 3.242737 1.822680 5.843161 5.522714 6.552579 4.981661 4.095381 4.931208 1.431132 2.298740 2.310499 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:.0264,2.0383,-.934;-.6516,2.1969,-.1729;.9677,2.2716,-.6024;-1.262,2.2049,1.7705;2.1973,-1.3172,1.9918;2.3695,-2.266,2.0394;.1779,-.5079,-1.3574;.0374,1.0428,-1.1364;1.2682,-1.2479,1.7141;.0641,-.7694,-2.2798;-1.6738,2.4193,.923;-2.3839,1.7416,.7955;-3.5703,.545,.4079;-3.9828,.1955,1.2078;-3.0433,-.1914,.0509;2.4259,2.4294,-.1164;2.7354,1.4951,-.2352;2.9445,2.9614,-.7335;2.8958,-.2146,-.4969;2.023,-.3741,-.9055;2.8037,-.6209,.3897;-.532,-1.3831,-.4402;-.0489,-2.7063,-.4875;-.3573,-.8658,.8733;-1.9343,-1.4127,-.7243; 0.7017473 0.5741309 0.4068419 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= 1.79D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073281926943 -860.073281927 1 8.572720094833e+02 -3.637953538449e+03 1.121340762649e+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. PT68.100S Tue Apr 25 11:23:18 2023 -24.64816 -24.64662 -24.63933 -19.17509 -19.13708 -19.13506 -19.13347 -19.13115 -19.13042 -19.11817 -6.85798 -1.19977 -1.15805 -1.15289 -1.07983 -1.03020 -1.02467 -1.01955 -1.01669 -1.01427 -0.99973 -0.58094 -0.57623 -0.57323 -0.54687 -0.54279 -0.54074 -0.53962 -0.52733 -0.52157 -0.50118 -0.49694 -0.44732 -0.42845 -0.42658 -0.42280 -0.41684 -0.40923 -0.40351 -0.39883 -0.39658 -0.38750 -0.38416 -0.37161 -0.36359 -0.34246 -0.33525 -0.33015 -0.32937 -0.32619 -0.32037 -0.00641 0.01958 0.02447 0.02744 0.06032 0.06969 0.08412 0.09384 0.09749 0.11232 0.12274 0.12621 0.13392 0.13945 0.14479 0.14565 0.15342 0.16703 0.17071 0.17492 0.17906 0.18478 0.18957 0.19251 0.19666 0.21185 0.21926 0.22321 0.23199 0.24033 0.24173 0.24824 0.25340 0.25855 0.26062 0.26803 0.27169 0.27479 0.27993 0.28235 0.28579 0.29878 0.30376 0.30888 0.31091 0.31913 0.33018 0.33795 0.34193 0.36425 0.36861 0.37879 0.38642 0.39932 0.42047 0.43562 0.44490 0.47682 0.48540 0.49529 0.50097 0.50171 0.51840 0.52247 0.52631 0.53178 0.55068 0.56567 0.56873 0.58327 0.59283 0.61124 0.61250 0.61975 0.62666 0.64844 0.66328 0.68642 0.70729 0.78147 0.92926 0.94543 0.95857 0.96581 0.97041 0.97759 0.98029 0.99447 1.00472 1.00822 1.01530 1.01975 1.03798 1.04745 1.06320 1.07604 1.08674 1.10113 1.11300 1.11769 1.13162 1.15210 1.19116 1.20573 1.21852 1.23774 1.25108 1.26898 1.27993 1.29009 1.31245 1.32337 1.34214 1.34562 1.35323 1.36117 1.37054 1.37403 1.38461 1.39277 1.40099 1.40450 1.42404 1.42609 1.44733 1.45389 1.47115 1.47604 1.49660 1.51939 1.52465 1.53859 1.55240 1.56602 1.59567 1.61670 1.62630 1.63066 1.66027 1.66365 1.67504 1.70360 1.72314 1.73453 1.77187 1.79353 1.81359 1.86821 1.89307 1.95123 1.98216 2.00848 2.01591 2.02482 2.03882 2.06733 2.09733 2.12278 2.19989 2.22671 2.24595 2.27092 2.27922 2.30265 2.36668 2.37920 2.38098 2.42791 2.44587 2.48770 2.58524 2.59642 2.62977 2.63063 2.68069 2.68700 2.71102 2.71693 2.74011 2.76474 2.78162 2.80706 2.83750 2.86234 3.07763 3.08941 3.09741 3.10353 3.11205 3.11533 3.14081 3.14981 3.15816 3.16861 3.17386 3.19824 3.21481 3.27854 3.28876 3.29736 3.31163 3.32091 3.33361 3.36585 3.50320 3.51668 3.67246 3.67629 3.70636 3.71904 3.74720 3.78258 3.80323 3.82068 3.82190 3.83560 3.84773 3.85706 3.87584 3.89004 3.89101 3.90285 3.90598 3.91404 3.93086 3.94016 3.96278 3.97016 4.09673 4.22263 4.24087 4.36374 4.64277 4.65992 4.96801 4.98280 4.99781 5.01057 5.03443 5.08190 5.15760 5.32070 5.36125 5.37468 5.38626 5.40256 5.46406 5.56098 5.63156 5.63564 5.64294 5.65712 5.72498 5.74432 5.77001 6.32959 6.33622 6.36218 6.40526 6.42264 6.45731 6.54180 6.61338 6.66143 14.54919 49.86229 49.87615 49.88417 49.90484 49.92532 49.94142 49.97184 66.83112 66.83919 66.86408 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 -0.734163 0.553500 0.527578 0.314833 -0.666464 0.316566 -0.797618 0.491008 0.317921 0.338362 -0.724364 0.443250 -0.687552 0.323075 0.338937 -0.760470 0.429653 0.339480 -0.756971 0.372078 0.392940 0.930882 -0.434096 -0.429182 -0.439183 -0.00000 0.3530 3.6165 -0.2212 3.6404 -75.1506 -74.1886 -59.8273 5.4272 -13.0530 -6.2377 -5.4284 -4.4665 9.8949 5.4272 -13.0530 -6.2377 -24.0926 10.4503 -16.5783 51.2530 -1.8641 25.5294 -20.7557 -2.1614 8.2339 -23.2784 -1680.7326 -1252.2384 -411.0760 128.8759 -140.0095 66.3436 -102.3816 -59.5826 32.0341 -417.5536 -322.2809 -233.5251 -78.0107 -14.2507 -8.0131 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0732819 RMSD=1.300e-09 Dipole=0.87295,0.9176323,0.6687583 Quadrupole=-5.0211778,13.4459584,-8.4247806,-4.146397,2.618336,-3.1850741 PG=C01 [X(B1F3H14O7)] 0 0.5693079026 1.8436700142 1.2101851718 0 0.9832814319 1.0980105907 1.7905932917 0 1.2604664175 2.1599751681 0.5226582777 0 2.1622392497 -0.529660621 2.1224498412 0 1.2608368927 -1.1157202037 -2.7009513554 0 0.7587266654 -1.6026672947 -3.3664494856 0 -1.2706813682 0.7848553346 -0.2658334874 0 -0.1920302869 1.434031697 0.6767149987 0 0.8008319003 -1.2953279496 -1.8634584333 0 -2.1244562862 1.2341288712 -0.2278846048 0 1.5603553319 0.00064726 2.6612619139 0 0.8123982327 -0.6042215181 2.8948180364 0 -0.6009518415 -1.5283705683 3.2660813074 0 -0.389352938 -2.4671123249 3.3445354891 0 -1.1396485345 -1.4556934898 2.4585896829 0 2.1843765326 2.5555829185 -0.6509201621 0 1.6188137651 2.2543141929 -1.4074253287 0 2.251146017 3.515430494 -0.7352088117 0 0.4187086079 1.5535315599 -2.4495031721 0 -0.2581896037 1.3628717491 -1.7715865634 0 0.7620555674 0.6647468999 -2.676971912 0 -1.4025450563 -0.6618399963 -0.2374686499 0 -2.1029996831 -1.1534466645 -1.3573421555 0 -0.0921153693 -1.2151599905 -0.2229564661 0 -2.0849712412 -1.1025238395 0.9407632682 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:.5693,1.8437,1.2102;.9833,1.098,1.7906;1.2605,2.16,.5227;2.1622,-.5297,2.1225;1.2608,-1.1157,-2.701;.7587,-1.6027,-3.3664;-1.2707,.7849,-.2658;-.192,1.434,.6767;.8008,-1.2953,-1.8635;-2.1245,1.2341,-.2279;1.5604,.0006,2.6613;.8124,-.6042,2.8948;-.601,-1.5284,3.2661;-.3894,-2.4671,3.3445;-1.1396,-1.4557,2.4586;2.1844,2.5556,-.6509;1.6188,2.2543,-1.4074;2.2511,3.5154,-.7352;.4187,1.5535,-2.4495;-.2582,1.3629,-1.7716;.7621,.6647,-2.677;-1.4025,-.6618,-.2375;-2.103,-1.1534,-1.3573;-.0921,-1.2152,-.223;-2.085,-1.1025,.9408; 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/ CONF60 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 51 799.2813492056 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) -0.0251264516 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031628 0.000000 1.024911 1.676979 0.000000 3.000393 2.037004 3.256788 0.000000 4.953099 5.015139 4.595850 4.941780 0.000000 5.732251 5.825734 5.434554 5.766213 0.965464 0.000000 2.585591 3.067133 2.986534 4.383696 3.993817 4.408240 0.000000 1.015889 1.653781 1.631096 3.389516 4.474448 5.145159 1.572678 0.000000 4.399340 4.371893 4.224208 4.281021 0.972244 1.534670 3.342265 3.858453 0.000000 3.113832 3.708209 3.588622 5.197190 4.806044 5.119643 0.965515 2.143019 4.198877 0.000000 2.546474 1.515020 3.053892 0.966338 5.485373 6.288603 4.147004 3.010627 4.767549 4.842157 0.000000 2.981485 2.036199 3.669971 1.556979 5.636964 6.340603 4.032180 3.175427 4.808218 4.664324 0.989876 0.000000 4.119087 3.403636 4.959349 3.152862 6.264345 6.770872 4.274807 3.955738 5.322733 4.707469 2.715686 1.729002 0.000000 4.904827 4.124192 5.665230 3.428970 6.410717 6.863139 4.938299 4.730235 5.469261 5.428808 3.218394 2.262038 0.965487 0.000000 3.919802 3.387397 4.751993 3.445721 5.700770 6.128337 3.529831 3.524708 4.740388 3.927103 3.074415 2.173887 0.973406 1.539744 0.000000 2.564952 3.086768 1.545122 4.148590 4.305116 5.166974 3.901435 2.944113 4.267782 4.526725 4.229379 4.943576 6.307110 6.914855 6.067004 0.000000 2.849908 3.459518 1.965333 4.528338 3.627463 4.410650 3.436819 2.880219 3.671106 4.055141 4.651521 5.227890 6.409191 6.993263 6.026553 0.991425 0.000000 3.067233 3.719015 2.097841 4.953471 5.127613 5.945222 4.481029 3.506403 5.149733 4.960606 4.936285 5.676145 7.041641 7.707617 6.812482 0.965852 1.562733 0.000000 3.674259 4.301704 3.148027 5.318115 2.810216 3.304239 2.865888 3.187557 2.933508 3.391946 5.462117 5.776907 6.573107 7.098551 5.964335 2.712304 1.737030 3.185228 0.000000 3.131594 3.781604 2.864481 4.960209 3.051979 3.517404 1.904346 2.450229 2.862864 2.425395 4.981256 5.175997 5.818493 6.392236 5.159038 2.940167 2.109603 3.464730 0.976787 0.000000 4.066571 4.493973 3.566757 5.140192 1.849168 2.369928 3.155952 3.570615 2.122546 3.828077 5.438295 5.714688 6.479771 6.884245 5.872541 3.114987 2.207376 3.756891 0.979575 1.532319 0.000000 3.501640 3.591974 3.953740 4.277192 3.656276 3.917496 1.452969 2.587229 2.810697 2.028779 4.197655 3.836732 3.697065 4.137187 2.822773 4.836193 4.359055 5.571965 3.621869 2.786131 3.520867 0.000000 4.766144 4.950120 5.081936 5.539885 3.622445 3.525307 2.375113 3.805816 2.951020 2.641335 5.558892 5.184791 4.875732 5.173969 3.947244 5.712926 5.046507 6.414363 3.857403 3.147504 3.640850 1.409408 0.000000 3.442066 3.249864 3.711732 3.324598 2.825036 3.279580 2.321835 2.799573 1.869500 3.182680 3.539430 3.303318 3.539831 3.792457 2.888922 4.425389 4.045676 5.303938 3.589443 3.011990 3.207156 1.422533 2.309609 0.000000 3.974650 3.870237 4.691552 4.445599 4.945371 5.185445 2.383515 3.176013 4.028485 2.612899 4.179176 3.530069 2.791194 3.242737 1.822680 5.843161 5.522714 6.552579 4.981661 4.095381 4.931208 1.431132 2.298740 2.310499 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:.0264,2.0383,-.934;-.6516,2.1969,-.1729;.9677,2.2716,-.6024;-1.262,2.2049,1.7705;2.1973,-1.3172,1.9918;2.3695,-2.266,2.0394;.1779,-.5079,-1.3574;.0374,1.0428,-1.1364;1.2682,-1.2479,1.7141;.0641,-.7694,-2.2798;-1.6738,2.4193,.923;-2.3839,1.7416,.7955;-3.5703,.545,.4079;-3.9828,.1955,1.2078;-3.0433,-.1914,.0509;2.4259,2.4294,-.1164;2.7354,1.4951,-.2352;2.9445,2.9614,-.7335;2.8958,-.2146,-.4969;2.023,-.3741,-.9055;2.8037,-.6209,.3897;-.532,-1.3831,-.4402;-.0489,-2.7063,-.4875;-.3573,-.8658,.8733;-1.9343,-1.4127,-.7243; 0.7017473 0.5741309 0.4068419 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= 1.79D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073281926942 -860.073281927 1 8.572720094833e+02 -3.637953538449e+03 1.121340762649e+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 7.7409 160.17 0.0294 0.000 51 52 0.66988 51 53 0.16776 -859.788809895 2 Singlet-A 7.8542 157.86 0.0671 0.000 50 52 0.64672 50 53 0.18063 50 54 0.13649 3 Singlet-A 7.8982 156.98 0.0279 0.000 48 52 -0.10589 49 52 0.66486 49 54 -0.10473 4 Singlet-A 7.9704 155.56 0.0546 0.000 48 52 0.63289 48 53 -0.27642 5 Singlet-A 8.1591 151.96 0.0780 0.000 46 52 -0.11094 46 53 0.11027 47 52 0.65161 47 55 0.10733 6 Singlet-A 8.3614 148.28 0.0355 0.000 46 52 0.64412 46 55 0.12565 47 52 0.11373 47 53 0.14291 7 Singlet-A 8.6086 144.02 0.0157 0.000 50 53 -0.10154 51 52 -0.18335 51 53 0.63666 51 54 0.15821 8 Singlet-A 8.6741 142.94 0.0224 0.000 50 52 -0.23993 50 53 0.51731 50 54 0.24001 50 55 -0.21445 51 53 0.16511 9 Singlet-A 8.7316 142.00 0.0007 0.000 49 54 0.22761 50 53 0.14048 51 54 0.56413 51 55 -0.26255 10 Singlet-A 8.7394 141.87 0.0268 0.000 48 52 0.28434 48 53 0.60112 49 53 0.11656 11 Singlet-A 8.7682 141.40 0.0061 0.000 49 52 0.12088 49 53 -0.31579 49 54 0.46495 49 55 -0.14240 50 54 -0.18077 51 54 -0.23323 51 55 0.11227 12 Singlet-A 8.8013 140.87 0.0237 0.000 45 52 0.17544 51 53 -0.11470 51 54 0.25726 51 55 0.60063 51 56 0.11906 13 Singlet-A 8.8267 140.47 0.0045 0.000 45 52 -0.17086 48 53 -0.12276 49 53 0.55080 49 54 0.33760 14 Singlet-A 8.8603 139.93 0.0330 0.000 45 52 0.61791 49 54 0.13622 50 53 -0.14191 51 54 -0.12755 51 55 -0.12819 15 Singlet-A 8.9166 139.05 0.0014 0.000 45 52 -0.14668 49 53 -0.16937 49 54 0.12552 50 53 -0.33409 50 54 0.50691 50 55 -0.21775 16 Singlet-A 8.9568 138.42 0.0048 0.000 49 53 -0.10405 49 55 0.53546 50 54 -0.18604 50 55 -0.35498 17 Singlet-A 8.9913 137.89 0.0041 0.000 47 53 -0.15657 49 54 0.13301 49 55 0.34892 50 54 0.27087 50 55 0.47345 18 Singlet-A 8.9958 137.82 0.0102 0.000 44 52 0.11037 46 52 -0.16437 46 53 -0.16708 47 52 0.12771 47 53 0.48197 47 54 -0.17575 48 54 0.28977 48 55 0.10081 19 Singlet-A 9.0382 137.18 0.0071 0.000 44 52 0.19021 47 53 -0.33839 47 55 -0.11392 48 54 0.53058 48 55 0.10094 20 Singlet-A 9.0699 136.70 0.0103 0.000 44 52 0.55641 47 54 -0.14214 47 55 -0.19292 48 54 -0.29264 PT3110.800S Tue Apr 25 11:29:49 2023 -24.64816 -24.64662 -24.63933 -19.17509 -19.13708 -19.13506 -19.13347 -19.13115 -19.13042 -19.11817 -6.85798 -1.19977 -1.15805 -1.15289 -1.07983 -1.03020 -1.02467 -1.01955 -1.01669 -1.01427 -0.99973 -0.58094 -0.57623 -0.57323 -0.54687 -0.54279 -0.54074 -0.53962 -0.52733 -0.52157 -0.50118 -0.49694 -0.44732 -0.42845 -0.42658 -0.42280 -0.41684 -0.40923 -0.40351 -0.39883 -0.39658 -0.38750 -0.38416 -0.37161 -0.36359 -0.34246 -0.33525 -0.33015 -0.32937 -0.32619 -0.32037 -0.00641 0.01958 0.02447 0.02744 0.06032 0.06969 0.08412 0.09384 0.09749 0.11232 0.12274 0.12621 0.13392 0.13945 0.14479 0.14565 0.15342 0.16703 0.17071 0.17492 0.17906 0.18478 0.18957 0.19251 0.19666 0.21185 0.21926 0.22321 0.23199 0.24033 0.24173 0.24824 0.25340 0.25855 0.26062 0.26803 0.27169 0.27479 0.27993 0.28235 0.28579 0.29878 0.30376 0.30888 0.31091 0.31913 0.33018 0.33795 0.34193 0.36425 0.36861 0.37879 0.38642 0.39932 0.42047 0.43562 0.44490 0.47682 0.48540 0.49529 0.50097 0.50171 0.51840 0.52247 0.52631 0.53178 0.55068 0.56567 0.56873 0.58327 0.59283 0.61124 0.61250 0.61975 0.62666 0.64844 0.66328 0.68642 0.70729 0.78147 0.92926 0.94543 0.95857 0.96581 0.97041 0.97759 0.98029 0.99447 1.00472 1.00822 1.01530 1.01975 1.03798 1.04745 1.06320 1.07604 1.08674 1.10113 1.11300 1.11769 1.13162 1.15210 1.19116 1.20573 1.21852 1.23774 1.25108 1.26898 1.27993 1.29009 1.31245 1.32337 1.34214 1.34562 1.35323 1.36117 1.37054 1.37403 1.38461 1.39277 1.40099 1.40450 1.42404 1.42609 1.44733 1.45389 1.47115 1.47604 1.49660 1.51939 1.52465 1.53859 1.55240 1.56602 1.59567 1.61670 1.62630 1.63066 1.66027 1.66365 1.67504 1.70360 1.72314 1.73453 1.77187 1.79353 1.81359 1.86821 1.89307 1.95123 1.98216 2.00848 2.01591 2.02482 2.03882 2.06733 2.09733 2.12278 2.19989 2.22671 2.24595 2.27092 2.27922 2.30265 2.36668 2.37920 2.38098 2.42791 2.44587 2.48770 2.58524 2.59642 2.62977 2.63063 2.68069 2.68700 2.71102 2.71693 2.74011 2.76474 2.78162 2.80706 2.83750 2.86234 3.07763 3.08941 3.09741 3.10353 3.11205 3.11533 3.14081 3.14981 3.15816 3.16861 3.17386 3.19824 3.21481 3.27854 3.28876 3.29736 3.31163 3.32091 3.33361 3.36585 3.50320 3.51668 3.67246 3.67629 3.70636 3.71904 3.74720 3.78258 3.80323 3.82068 3.82190 3.83560 3.84773 3.85706 3.87584 3.89004 3.89101 3.90285 3.90598 3.91404 3.93086 3.94016 3.96278 3.97016 4.09673 4.22263 4.24087 4.36374 4.64277 4.65992 4.96801 4.98280 4.99781 5.01057 5.03443 5.08190 5.15760 5.32070 5.36125 5.37468 5.38626 5.40256 5.46406 5.56098 5.63156 5.63564 5.64294 5.65712 5.72498 5.74432 5.77001 6.32959 6.33622 6.36218 6.40526 6.42264 6.45731 6.54180 6.61338 6.66143 14.54919 49.86229 49.87615 49.88417 49.90484 49.92532 49.94142 49.97184 66.83112 66.83919 66.86408 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 -0.734163 0.553500 0.527578 0.314833 -0.666464 0.316566 -0.797618 0.491008 0.317921 0.338362 -0.724364 0.443250 -0.687552 0.323075 0.338937 -0.760470 0.429653 0.339480 -0.756971 0.372078 0.392940 0.930882 -0.434096 -0.429182 -0.439183 -0.00000 0.3530 3.6165 -0.2212 3.6404 -75.1506 -74.1886 -59.8273 5.4272 -13.0530 -6.2377 -5.4284 -4.4665 9.8949 5.4272 -13.0530 -6.2377 -24.0926 10.4503 -16.5783 51.2530 -1.8641 25.5294 -20.7557 -2.1614 8.2339 -23.2784 -1680.7326 -1252.2384 -411.0760 128.8759 -140.0095 66.3436 -102.3816 -59.5826 32.0341 -417.5536 -322.2809 -233.5251 -78.0107 -14.2507 -8.0131 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0732819 RMSD=1.300e-09 PG=C01 [X(B1F3H14O7)] 0 0.5693079026 1.8436700142 1.2101851718 0 0.9832814319 1.0980105907 1.7905932917 0 1.2604664175 2.1599751681 0.5226582777 0 2.1622392497 -0.529660621 2.1224498412 0 1.2608368927 -1.1157202037 -2.7009513554 0 0.7587266654 -1.6026672947 -3.3664494856 0 -1.2706813682 0.7848553346 -0.2658334874 0 -0.1920302869 1.434031697 0.6767149987 0 0.8008319003 -1.2953279496 -1.8634584333 0 -2.1244562862 1.2341288712 -0.2278846048 0 1.5603553319 0.00064726 2.6612619139 0 0.8123982327 -0.6042215181 2.8948180364 0 -0.6009518415 -1.5283705683 3.2660813074 0 -0.389352938 -2.4671123249 3.3445354891 0 -1.1396485345 -1.4556934898 2.4585896829 0 2.1843765326 2.5555829185 -0.6509201621 0 1.6188137651 2.2543141929 -1.4074253287 0 2.251146017 3.515430494 -0.7352088117 0 0.4187086079 1.5535315599 -2.4495031721 0 -0.2581896037 1.3628717491 -1.7715865634 0 0.7620555674 0.6647468999 -2.676971912 0 -1.4025450563 -0.6618399963 -0.2374686499 0 -2.1029996831 -1.1534466645 -1.3573421555 0 -0.0921153693 -1.2151599905 -0.2229564661 0 -2.0849712412 -1.1025238395 0.9407632682 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:.5693,1.8437,1.2102;.9833,1.098,1.7906;1.2605,2.16,.5227;2.1622,-.5297,2.1225;1.2608,-1.1157,-2.701;.7587,-1.6027,-3.3664;-1.2707,.7849,-.2658;-.192,1.434,.6767;.8008,-1.2953,-1.8635;-2.1245,1.2341,-.2279;1.5604,.0006,2.6613;.8124,-.6042,2.8948;-.601,-1.5284,3.2661;-.3894,-2.4671,3.3445;-1.1396,-1.4557,2.4586;2.1844,2.5556,-.6509;1.6188,2.2543,-1.4074;2.2511,3.5154,-.7352;.4187,1.5535,-2.4495;-.2582,1.3629,-1.7716;.7621,.6647,-2.677;-1.4025,-.6618,-.2375;-2.103,-1.1534,-1.3573;-.0921,-1.2152,-.223;-2.085,-1.1025,.9408; 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/ CONF60 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 51 799.2813492056 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) -0.0251264516 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031628 0.000000 1.024911 1.676979 0.000000 3.000393 2.037004 3.256788 0.000000 4.953099 5.015139 4.595850 4.941780 0.000000 5.732251 5.825734 5.434554 5.766213 0.965464 0.000000 2.585591 3.067133 2.986534 4.383696 3.993817 4.408240 0.000000 1.015889 1.653781 1.631096 3.389516 4.474448 5.145159 1.572678 0.000000 4.399340 4.371893 4.224208 4.281021 0.972244 1.534670 3.342265 3.858453 0.000000 3.113832 3.708209 3.588622 5.197190 4.806044 5.119643 0.965515 2.143019 4.198877 0.000000 2.546474 1.515020 3.053892 0.966338 5.485373 6.288603 4.147004 3.010627 4.767549 4.842157 0.000000 2.981485 2.036199 3.669971 1.556979 5.636964 6.340603 4.032180 3.175427 4.808218 4.664324 0.989876 0.000000 4.119087 3.403636 4.959349 3.152862 6.264345 6.770872 4.274807 3.955738 5.322733 4.707469 2.715686 1.729002 0.000000 4.904827 4.124192 5.665230 3.428970 6.410717 6.863139 4.938299 4.730235 5.469261 5.428808 3.218394 2.262038 0.965487 0.000000 3.919802 3.387397 4.751993 3.445721 5.700770 6.128337 3.529831 3.524708 4.740388 3.927103 3.074415 2.173887 0.973406 1.539744 0.000000 2.564952 3.086768 1.545122 4.148590 4.305116 5.166974 3.901435 2.944113 4.267782 4.526725 4.229379 4.943576 6.307110 6.914855 6.067004 0.000000 2.849908 3.459518 1.965333 4.528338 3.627463 4.410650 3.436819 2.880219 3.671106 4.055141 4.651521 5.227890 6.409191 6.993263 6.026553 0.991425 0.000000 3.067233 3.719015 2.097841 4.953471 5.127613 5.945222 4.481029 3.506403 5.149733 4.960606 4.936285 5.676145 7.041641 7.707617 6.812482 0.965852 1.562733 0.000000 3.674259 4.301704 3.148027 5.318115 2.810216 3.304239 2.865888 3.187557 2.933508 3.391946 5.462117 5.776907 6.573107 7.098551 5.964335 2.712304 1.737030 3.185228 0.000000 3.131594 3.781604 2.864481 4.960209 3.051979 3.517404 1.904346 2.450229 2.862864 2.425395 4.981256 5.175997 5.818493 6.392236 5.159038 2.940167 2.109603 3.464730 0.976787 0.000000 4.066571 4.493973 3.566757 5.140192 1.849168 2.369928 3.155952 3.570615 2.122546 3.828077 5.438295 5.714688 6.479771 6.884245 5.872541 3.114987 2.207376 3.756891 0.979575 1.532319 0.000000 3.501640 3.591974 3.953740 4.277192 3.656276 3.917496 1.452969 2.587229 2.810697 2.028779 4.197655 3.836732 3.697065 4.137187 2.822773 4.836193 4.359055 5.571965 3.621869 2.786131 3.520867 0.000000 4.766144 4.950120 5.081936 5.539885 3.622445 3.525307 2.375113 3.805816 2.951020 2.641335 5.558892 5.184791 4.875732 5.173969 3.947244 5.712926 5.046507 6.414363 3.857403 3.147504 3.640850 1.409408 0.000000 3.442066 3.249864 3.711732 3.324598 2.825036 3.279580 2.321835 2.799573 1.869500 3.182680 3.539430 3.303318 3.539831 3.792457 2.888922 4.425389 4.045676 5.303938 3.589443 3.011990 3.207156 1.422533 2.309609 0.000000 3.974650 3.870237 4.691552 4.445599 4.945371 5.185445 2.383515 3.176013 4.028485 2.612899 4.179176 3.530069 2.791194 3.242737 1.822680 5.843161 5.522714 6.552579 4.981661 4.095381 4.931208 1.431132 2.298740 2.310499 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:.0264,2.0383,-.934;-.6516,2.1969,-.1729;.9677,2.2716,-.6024;-1.262,2.2049,1.7705;2.1973,-1.3172,1.9918;2.3695,-2.266,2.0394;.1779,-.5079,-1.3574;.0374,1.0428,-1.1364;1.2682,-1.2479,1.7141;.0641,-.7694,-2.2798;-1.6738,2.4193,.923;-2.3839,1.7416,.7955;-3.5703,.545,.4079;-3.9828,.1955,1.2078;-3.0433,-.1914,.0509;2.4259,2.4294,-.1164;2.7354,1.4951,-.2352;2.9445,2.9614,-.7335;2.8958,-.2146,-.4969;2.023,-.3741,-.9055;2.8037,-.6209,.3897;-.532,-1.3831,-.4402;-.0489,-2.7063,-.4875;-.3573,-.8658,.8733;-1.9343,-1.4127,-.7243; 0.7017473 0.5741309 0.4068419 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= 5.89D-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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078636528409 -860.113806190014 -0.035169661605 -860.113967290004 -0.000161099990 -860.114121973286 -0.000154683282 -860.114130748427 -0.000008775141 -860.114131643267 -0.000000894840 -860.114131666679 -0.000000023411 -860.114131676712 -0.000000010034 -860.114131676732 -0.000000000020 -860.114131676759 -0.000000000027 -860.114131677 10 8.571564268580e+02 -3.638238752513e+03 1.121700709588e+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. PT1481.100S Tue Apr 25 11:32:55 2023 -24.64617 -24.64479 -24.63744 -19.17453 -19.13680 -19.13478 -19.13313 -19.13009 -19.12921 -19.11797 -6.84782 -1.19601 -1.15512 -1.14983 -1.07875 -1.02907 -1.02349 -1.01812 -1.01473 -1.01289 -0.99839 -0.57806 -0.57466 -0.57200 -0.54515 -0.54143 -0.53947 -0.53800 -0.52572 -0.51940 -0.49838 -0.49403 -0.44641 -0.42749 -0.42587 -0.42251 -0.41607 -0.40921 -0.40320 -0.39835 -0.39631 -0.38688 -0.38374 -0.37077 -0.36256 -0.34262 -0.33530 -0.33033 -0.32891 -0.32636 -0.32049 -0.00680 0.01892 0.02380 0.02666 0.05848 0.06774 0.08176 0.09178 0.09488 0.11067 0.12136 0.12412 0.13161 0.13774 0.14190 0.14389 0.14961 0.16226 0.16871 0.17316 0.17589 0.17901 0.18781 0.18813 0.19285 0.20921 0.21598 0.22034 0.22680 0.23231 0.23350 0.24230 0.24599 0.24680 0.25446 0.25594 0.26342 0.26654 0.27286 0.27588 0.28103 0.28784 0.29421 0.29855 0.30300 0.30788 0.31858 0.32317 0.33497 0.35353 0.36101 0.36608 0.37414 0.38941 0.39751 0.40911 0.41571 0.43373 0.44687 0.45618 0.47027 0.47619 0.48003 0.48526 0.49431 0.50598 0.51060 0.51766 0.53048 0.53971 0.54713 0.55393 0.55661 0.56055 0.56690 0.57206 0.58651 0.59887 0.61495 0.63435 0.63715 0.64177 0.64902 0.65772 0.66410 0.67164 0.68093 0.70343 0.71565 0.72487 0.73737 0.74907 0.75657 0.77581 0.78645 0.79346 0.79476 0.80928 0.81398 0.82741 0.83532 0.84370 0.86413 0.87548 0.88226 0.89883 0.90517 0.90945 0.91828 0.93527 0.94652 0.95589 0.96833 0.97152 0.98458 0.99095 0.99599 1.00408 1.00590 1.03334 1.03671 1.04172 1.04708 1.05745 1.06283 1.06951 1.07188 1.08380 1.09105 1.10303 1.10495 1.10951 1.12393 1.13102 1.13450 1.15343 1.16635 1.17288 1.17728 1.18543 1.20054 1.20169 1.20963 1.22102 1.23560 1.24513 1.25725 1.26609 1.27196 1.28274 1.29005 1.29350 1.31158 1.31666 1.33063 1.33824 1.35064 1.35557 1.36413 1.37723 1.38219 1.39342 1.39988 1.41468 1.42162 1.43992 1.44728 1.45055 1.46120 1.46782 1.49454 1.50870 1.51053 1.51800 1.53687 1.54463 1.55314 1.56357 1.56845 1.59639 1.60276 1.62416 1.62888 1.63477 1.64334 1.64876 1.66360 1.67205 1.68219 1.69739 1.70800 1.71951 1.73061 1.75647 1.78157 1.79052 1.80402 1.83791 1.84645 1.85451 1.86405 1.90412 1.90785 1.95675 1.98114 2.00310 2.01827 2.05805 2.08740 2.12468 2.16882 2.20666 2.22470 2.24123 2.25064 2.26822 2.29163 2.29734 2.32874 2.36329 2.38274 2.43668 2.53380 2.57810 2.59723 2.68599 2.70668 2.71235 2.72292 2.74503 2.75408 2.78136 2.79335 2.80244 2.81305 2.81659 2.84921 2.86204 2.87814 2.92111 2.93536 2.97545 3.04425 3.06492 3.13272 3.14531 3.16207 3.16747 3.19892 3.21735 3.22972 3.25660 3.25952 3.29208 3.30407 3.30753 3.31980 3.32692 3.35321 3.36068 3.37451 3.38788 3.40205 3.43205 3.44257 3.45317 3.46429 3.47748 3.48140 3.49070 3.50845 3.51970 3.54022 3.55047 3.56623 3.59542 3.60744 3.63905 3.65515 3.72527 3.73773 3.80254 3.80908 3.82736 3.88550 3.96349 4.00431 4.02044 4.02140 4.02901 4.04188 4.04758 4.09794 4.11864 4.14479 4.15610 4.16055 4.19898 4.21816 4.22649 4.24884 4.27399 4.29016 4.29916 4.31682 4.33639 4.35527 4.39053 4.43103 4.61878 4.63062 4.63329 4.64195 4.66467 4.66888 4.67503 4.68576 4.69117 4.70682 4.72966 4.74532 4.76497 4.76751 4.78128 4.80549 4.84761 4.85005 4.87498 4.88174 4.89482 4.90951 4.91560 4.92206 4.93589 4.96401 4.97582 5.00886 5.01698 5.03687 5.04315 5.05329 5.05933 5.07993 5.09488 5.09635 5.13019 5.14861 5.15397 5.16326 5.16721 5.18678 5.19766 5.24110 5.25413 5.26969 5.28041 5.28464 5.29510 5.31526 5.32670 5.33251 5.36471 5.37488 5.38152 5.38926 5.39883 5.42819 5.44118 5.44521 5.45517 5.47619 5.48008 5.50214 5.52443 5.54020 5.54653 5.56230 5.59091 5.59243 5.60183 5.61209 5.62158 5.62581 5.64567 5.65210 5.69526 5.70601 5.72973 5.75303 5.75700 5.79206 5.81898 5.84592 5.87288 5.88041 5.93079 5.95450 5.97063 6.11163 6.41073 6.45467 6.49798 6.52377 6.56958 6.58444 6.65089 6.65489 6.65655 6.67599 6.69644 6.71664 6.73045 6.73937 6.78631 6.81156 6.81567 6.86340 6.87459 6.92592 6.93200 6.95339 6.95395 6.97387 6.98775 7.00358 7.02215 7.02935 7.03622 7.07101 7.08232 7.10641 7.12147 7.14588 7.16228 7.24795 7.34377 7.36674 7.38617 7.42514 7.44486 7.65310 8.05084 8.07317 14.35505 14.37526 14.37672 14.37989 14.38625 14.39474 14.39928 14.41004 14.41613 14.42013 14.42168 14.42963 14.43916 14.44369 14.45686 14.46605 14.46827 14.49061 14.50539 14.51438 14.59378 14.66354 14.67161 14.67610 14.67850 14.68253 14.69280 14.84497 14.89768 14.99286 15.03860 15.04324 15.07236 15.08114 15.09096 16.02187 19.33818 19.35980 19.36451 19.36877 19.38792 19.40162 19.41406 19.43501 19.44538 19.47093 19.52447 19.55377 19.58427 19.62437 19.62988 49.99147 50.01059 50.01441 50.03672 50.05129 50.06084 50.18002 66.99779 67.05793 67.07054 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 -0.964762 0.672592 0.635998 0.283507 -0.704830 0.289062 -1.051494 0.662023 0.382321 0.314812 -0.798716 0.521672 -0.735084 0.295294 0.398939 -0.847747 0.522742 0.306669 -0.852736 0.429594 0.415911 1.210058 -0.484807 -0.436351 -0.464667 -0.00000 0.3895 3.9443 -0.2384 3.9707 -73.8785 -73.2356 -59.4564 5.0619 -12.4422 -5.9752 -5.0217 -4.3788 9.4005 5.0619 -12.4422 -5.9752 -22.8980 13.8553 -16.2877 49.5610 -0.4006 25.3104 -19.5897 -1.7086 7.9885 -22.6476 -1659.2911 -1238.5106 -408.9174 120.7144 -135.1597 64.5931 -99.4423 -56.4967 31.9379 -413.3564 -318.7793 -233.0454 -76.6001 -13.3917 -7.6961 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1141317 RMSD=2.385e-09 Dipole=0.9534663,1.0008172,0.7277992 Quadrupole=-4.8742042,12.7756193,-7.9014151,-3.9929694,2.456384,-3.0791111 PG=C01 [X(B1F3H14O7)] 0 0.5693079026 1.8436700142 1.2101851718 0 0.9832814319 1.0980105907 1.7905932917 0 1.2604664175 2.1599751681 0.5226582777 0 2.1622392497 -0.529660621 2.1224498412 0 1.2608368927 -1.1157202037 -2.7009513554 0 0.7587266654 -1.6026672947 -3.3664494856 0 -1.2706813682 0.7848553346 -0.2658334874 0 -0.1920302869 1.434031697 0.6767149987 0 0.8008319003 -1.2953279496 -1.8634584333 0 -2.1244562862 1.2341288712 -0.2278846048 0 1.5603553319 0.00064726 2.6612619139 0 0.8123982327 -0.6042215181 2.8948180364 0 -0.6009518415 -1.5283705683 3.2660813074 0 -0.389352938 -2.4671123249 3.3445354891 0 -1.1396485345 -1.4556934898 2.4585896829 0 2.1843765326 2.5555829185 -0.6509201621 0 1.6188137651 2.2543141929 -1.4074253287 0 2.251146017 3.515430494 -0.7352088117 0 0.4187086079 1.5535315599 -2.4495031721 0 -0.2581896037 1.3628717491 -1.7715865634 0 0.7620555674 0.6647468999 -2.676971912 0 -1.4025450563 -0.6618399963 -0.2374686499 0 -2.1029996831 -1.1534466645 -1.3573421555 0 -0.0921153693 -1.2151599905 -0.2229564661 0 -2.0849712412 -1.1025238395 0.9407632682