Gaussian 16 GINC-CIBELES2-213 LAMSABHI Optimization 8h2O-BF3/ CONF94 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0903,-.5466,1.0466;-.0418,-1.3446,1.1563;1.0176,.5187,1.9557;2.2323,-1.2938,1.3115;1.1655,-.0149,-.3494;1.4981,.9562,-.4515;.2756,-.1074,-.9402;-2.1735,1.5515,.5988;-.9154,1.2206,2.3031;-.8715,-.1768,-1.7111;-1.2223,-1.0964,-1.604;1.8716,2.3853,-.6875;2.1239,2.7603,.1635;-1.5019,.4312,-1.2624;1.0198,2.8363,-.9262;-2.2814,1.7086,-.3696;-3.2195,1.8688,-.514;-1.8791,1.2458,2.2554;-2.1374,.3241,2.3651;-.4573,3.5295,-1.3352;-.5238,3.432,-2.2906;-1.1443,2.9278,-.9798;1.0471,-3.5758,-1.262;1.3157,-3.3841,-.3575;1.4761,-2.8868,-1.7808;-1.5881,-2.7459,-1.3847;-.6737,-3.0973,-1.3356;-1.9037,-2.7823,-.476; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084119/Gau-26008.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084119/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF94 #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 8h2O-BF3/ CONF94 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 16 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 18 18 11 14 26 13 15 16 20 17 22 19 21 22 24 25 27 27 28 1.3894 1.4024 1.3902 1.4957 1.0315 1.0722 1.4959 1.3837 0.987 1.7101 0.9652 0.9901 0.9841 1.7037 0.9636 0.9929 1.7425 1.6821 0.9626 1.7754 0.9635 0.9627 0.9799 0.9628 0.9632 1.7876 0.9809 0.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 14 14 17 8 8 9 15 15 21 24 24 25 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 14 17 22 17 22 22 9 19 19 21 22 22 25 27 27 27 28 28 110.0497 110.2178 108.5933 109.107 109.7306 109.1266 116.3093 116.2269 107.1163 106.2671 104.2464 107.312 107.3291 104.9295 105.0803 109.7049 106.2715 112.1212 118.7552 92.3381 117.282 102.9656 103.5967 103.7115 105.082 105.9276 104.4316 103.8391 104.7078 102.4198 98.8033 103.203 104.1688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 10 12 16 23 5 5 16 10 10 12 16 23 6 7 8 11 14 15 22 27 6 7 8 11 14 15 22 27 12 10 18 26 16 20 20 26 12 10 18 26 16 20 20 26 3 2 1 1 1 2 1 1 3 2 1 1 1 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.7613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.4241 176.2717 174.0955 171.442 177.6049 175.3987 176.0215 184.9763 178.3722 179.0264 186.1659 169.3958 181.2521 176.7558 176.0846 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 7 7 14 14 6 6 13 13 14 14 17 17 22 22 8 8 14 14 17 17 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 26 26 26 26 20 20 20 20 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 17 22 8 17 22 27 28 27 28 21 22 21 22 9 19 9 19 9 19 15 21 15 21 15 21 11 28 11 28 142.0437 14.4844 21.717 -105.8422 -97.7848 134.656 -46.8694 66.4809 -178.308 -64.9577 5.1957 -105.9821 135.917 24.7392 -44.8194 -169.8279 68.0568 66.4949 -58.5136 179.3711 -34.5299 71.606 -145.0357 -38.8998 -88.9959 20.8042 158.305 -91.8949 57.4064 -49.9748 -172.6408 79.978 -42.3169 -149.6981 57.5302 166.8214 -54.0396 55.2516 -177.704 -68.4128 80.782 -24.417 -26.654 -131.853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 932.5093958500 28 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= 360 RedAO= T EigKep= 1.58D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 49 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00065 0.00177 0.00233 0.00294 0.00334 0.00403 0.00675 0.00984 0.01158 0.01319 0.01420 0.01634 0.01703 0.01920 0.02198 0.02471 0.02574 0.02857 0.03061 0.03220 0.03425 0.03835 0.04107 0.04682 0.04734 0.04797 0.05022 0.05088 0.05615 0.05850 0.06282 0.06547 0.06710 0.06912 0.07756 0.07847 0.08272 0.08678 0.08950 0.09481 0.09953 0.10540 0.11577 0.11805 0.12330 0.13081 0.13844 0.14053 0.14873 0.15201 0.16595 0.17533 0.23515 0.25547 0.27028 0.31370 0.34528 0.39064 0.40368 0.44027 0.47244 0.47581 0.48909 0.49194 0.50232 0.50461 0.51235 0.54475 0.54694 0.54753 0.54826 0.54995 0.55029 0.55170 0.55948 1.02079 1.24924 -6.24648082e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.66392 2.67857 2.63687 2.80901 1.93793 1.98672 2.89537 2.73754 1.86577 3.29601 1.83771 1.86513 1.85936 3.30772 1.82562 1.87256 3.32379 3.24971 1.82390 3.37149 1.82480 1.82429 1.85744 1.83609 1.82480 3.37895 1.85832 1.82413 1.90443 1.93567 1.88441 1.90866 1.92469 1.90596 1.99723 2.03717 1.87725 1.96002 1.86002 1.86928 1.90564 1.84440 1.84372 1.84506 1.85995 1.91775 2.10183 1.67023 2.05427 1.79286 1.92650 1.83043 1.92212 1.90815 1.83727 1.83361 1.71471 1.93336 1.77661 1.92651 1.83605 3.16124 3.23843 2.99110 3.12728 2.99311 3.09431 3.05751 3.01914 3.20668 3.13366 3.08719 3.24138 3.00569 3.18045 3.16052 3.10170 2.79600 0.58210 0.71674 -1.49716 -1.38097 2.68831 -0.87641 1.18532 3.13928 -1.08217 0.24094 -1.73290 2.52098 0.54714 -0.87185 -3.00683 1.07058 1.21436 -0.92062 -3.12639 -0.15931 1.78601 -2.21791 -0.27259 -1.93719 0.06212 2.33093 -1.95294 0.75622 -1.16901 3.03018 1.10494 -0.98264 -2.90787 1.19884 -3.02220 -0.69350 1.36865 -2.94878 -0.88663 0.52898 -1.45826 -1.36477 2.93118 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00015 0.00007 -0.00003 -0.00007 -0.00016 0.00028 0.00072 -0.00073 0.00010 -0.00123 0.00002 -0.00003 0.00008 -0.00004 -0.00001 -0.00001 -0.00048 -0.00023 0.00001 0.00042 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 -0.00153 0.00010 -0.00002 -0.00010 0.00028 0.00005 -0.00011 0.00018 -0.00031 -0.00071 0.00021 -0.00024 0.00053 0.00058 0.00007 0.00041 -0.00002 0.00003 -0.00125 0.00004 0.00222 -0.00255 0.00074 0.00096 -0.00250 0.00103 0.00008 0.00157 0.00065 0.00004 0.00011 0.00250 0.00084 -0.00118 0.00274 0.00004 -0.00066 0.00045 -0.00080 -0.00002 0.00058 -0.00025 0.00065 0.00059 -0.00002 0.00053 0.00111 0.00071 0.00050 0.00012 -0.00021 0.00017 0.01005 0.01089 0.01003 0.01087 0.01024 0.01108 -0.00206 -0.00117 -0.00099 -0.00011 0.00337 0.00319 0.00284 0.00265 -0.00524 -0.00241 -0.00280 -0.00410 -0.00127 -0.00167 -0.00250 -0.00209 -0.00375 -0.00333 -0.00579 -0.00456 -0.00623 -0.00499 0.00259 0.00357 -0.00162 -0.00064 0.00173 0.00272 0.00439 0.00673 0.00494 0.00728 0.00715 0.00949 -0.00037 -0.00302 -0.00185 -0.00450 0.00016 -0.00005 0.00001 0.00004 0.00016 -0.00028 -0.00077 0.00069 -0.00009 0.00105 -0.00001 0.00002 -0.00008 0.00003 0.00001 0.00000 0.00044 0.00018 -0.00002 -0.00034 0.00001 0.00000 0.00004 0.00002 0.00000 0.00143 -0.00009 0.00002 0.00007 -0.00028 -0.00005 0.00010 -0.00018 0.00033 0.00077 -0.00020 0.00026 -0.00051 -0.00064 -0.00007 -0.00039 0.00005 -0.00003 0.00119 -0.00003 -0.00216 0.00247 -0.00070 -0.00093 0.00238 -0.00089 -0.00008 -0.00147 -0.00062 -0.00003 -0.00011 -0.00237 -0.00075 0.00128 -0.00254 -0.00007 0.00069 -0.00032 0.00087 -0.00004 -0.00052 0.00017 -0.00069 -0.00067 0.00002 -0.00052 -0.00095 -0.00068 -0.00053 -0.00018 0.00028 0.00000 -0.00975 -0.01069 -0.00971 -0.01065 -0.00993 -0.01087 0.00202 0.00113 0.00084 -0.00004 -0.00324 -0.00309 -0.00262 -0.00246 0.00520 0.00245 0.00283 0.00407 0.00132 0.00170 0.00243 0.00210 0.00376 0.00342 0.00533 0.00417 0.00576 0.00460 -0.00226 -0.00323 0.00177 0.00080 -0.00146 -0.00243 -0.00415 -0.00634 -0.00466 -0.00685 -0.00683 -0.00902 0.00034 0.00278 0.00175 0.00418 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00000 -0.00005 -0.00005 0.00002 -0.00018 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00004 -0.00005 -0.00000 0.00008 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00010 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00001 0.00002 0.00001 -0.00006 -0.00000 0.00001 0.00004 -0.00000 -0.00006 0.00002 0.00005 -0.00008 0.00004 0.00003 -0.00012 0.00014 0.00000 0.00009 0.00003 0.00000 0.00001 0.00013 0.00009 0.00010 0.00020 -0.00003 0.00003 0.00013 0.00007 -0.00006 0.00006 -0.00008 -0.00003 -0.00009 0.00001 0.00001 0.00016 0.00003 -0.00003 -0.00006 0.00007 0.00017 0.00029 0.00019 0.00032 0.00022 0.00031 0.00021 -0.00004 -0.00005 -0.00014 -0.00015 0.00013 0.00010 0.00022 0.00019 -0.00004 0.00004 0.00002 -0.00003 0.00004 0.00003 -0.00007 0.00001 0.00000 0.00009 -0.00047 -0.00039 -0.00047 -0.00040 0.00033 0.00034 0.00015 0.00017 0.00027 0.00028 0.00024 0.00039 0.00028 0.00044 0.00032 0.00047 -0.00002 -0.00024 -0.00010 -0.00032 2.66393 2.67859 2.63685 2.80898 1.93793 1.98672 2.89532 2.73750 1.86578 3.29583 1.83772 1.86512 1.85937 3.30771 1.82562 1.87255 3.32376 3.24966 1.82390 3.37157 1.82480 1.82429 1.85743 1.83608 1.82480 3.37885 1.85833 1.82413 1.90441 1.93568 1.88442 1.90865 1.92468 1.90598 1.99729 2.03718 1.87727 1.96003 1.85996 1.86927 1.90565 1.84443 1.84372 1.84499 1.85997 1.91780 2.10176 1.67026 2.05430 1.79273 1.92664 1.83044 1.92221 1.90818 1.83727 1.83361 1.71483 1.93345 1.77671 1.92671 1.83602 3.16127 3.23856 2.99116 3.12722 2.99318 3.09423 3.05748 3.01905 3.20669 3.13367 3.08736 3.24140 3.00566 3.18039 3.16059 3.10188 2.79629 0.58229 0.71706 -1.49694 -1.38066 2.68853 -0.87645 1.18528 3.13914 -1.08232 0.24107 -1.73280 2.52120 0.54733 -0.87188 -3.00679 1.07061 1.21433 -0.92058 -3.12636 -0.15938 1.78602 -2.21791 -0.27251 -1.93766 0.06173 2.33046 -1.95333 0.75655 -1.16867 3.03032 1.10511 -0.98237 -2.90759 1.19908 -3.02180 -0.69322 1.36908 -2.94846 -0.88616 0.52895 -1.45850 -1.36487 2.93086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.000915 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.416665e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 16 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 18 18 11 14 26 13 15 16 20 17 22 19 21 22 24 25 27 27 28 1.4097 1.4174 1.3954 1.4865 1.0255 1.0513 1.5322 1.4486 0.9873 1.7442 0.9725 0.987 0.9839 1.7504 0.9661 0.9909 1.7589 1.7197 0.9652 1.7841 0.9656 0.9654 0.9829 0.9716 0.9656 1.7881 0.9834 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 14 14 17 8 8 9 15 15 21 24 24 25 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 14 17 22 17 22 22 9 19 19 21 22 22 25 27 27 27 28 28 109.1161 110.906 107.969 109.3581 110.2764 109.2034 114.433 116.7214 107.5585 112.3007 106.5711 107.1017 109.1848 105.6761 105.6373 105.7139 106.5673 109.8788 120.4262 95.6969 117.7007 102.7232 110.3806 104.8762 110.1294 109.3289 105.2675 105.058 98.2454 110.7737 101.792 110.3809 105.1979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 10 10 12 16 23 5 5 16 10 10 12 16 6 7 8 11 14 15 22 27 6 7 8 11 14 15 22 12 10 18 26 16 20 20 26 12 10 18 26 16 20 20 3 2 1 1 1 2 1 1 3 2 1 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.1256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.5485 171.3772 179.1798 171.4928 177.2908 175.1827 172.984 183.7294 179.5455 176.8831 185.7172 172.2132 182.2265 181.0842 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 7 7 14 14 6 6 13 13 14 14 17 17 22 22 8 8 14 14 17 17 24 24 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 26 26 26 26 20 20 20 20 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 17 22 8 17 22 27 28 27 28 21 22 21 22 9 19 9 19 9 19 15 21 15 21 15 21 11 28 11 160.1991 33.352 41.0662 -85.781 -79.1238 154.0291 -50.2148 67.9139 179.8677 -62.0036 13.805 -99.2877 144.4415 31.3488 -49.9531 -172.2787 61.34 69.578 -52.7477 -179.129 -9.1278 102.3307 -127.0769 -15.6184 -110.993 3.5593 133.5527 -111.8951 43.3285 -66.9794 173.6163 63.3084 -56.3009 -166.6088 68.6886 -173.1591 -39.7346 78.4177 -168.9526 -50.8003 30.3081 -83.5522 -78.1955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0286463402 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0903,-.5466,1.0466;-.0418,-1.3446,1.1563;1.0176,.5186,1.9557;2.2323,-1.2938,1.3115;1.1655,-.0149,-.3494;1.4981,.9561,-.4515;.2756,-.1074,-.9402;-2.1735,1.5515,.5988;-.9154,1.2205,2.3031;-.8715,-.1768,-1.7111;-1.2223,-1.0964,-1.604;1.8716,2.3853,-.6875;2.1239,2.7603,.1635;-1.5019,.4312,-1.2624;1.0198,2.8363,-.9262;-2.2814,1.7086,-.3696;-3.2195,1.8688,-.514;-1.8791,1.2458,2.2554;-2.1374,.3241,2.3651;-.4573,3.5295,-1.3352;-.5238,3.432,-2.2906;-1.1443,2.9278,-.9799;1.0471,-3.5758,-1.262;1.3157,-3.3841,-.3575;1.4761,-2.8869,-1.7808;-1.5882,-2.7459,-1.3847;-.6737,-3.0973,-1.3356;-1.9037,-2.7823,-.476; 0.000000 1.389443 0.000000 1.402364 2.287621 0.000000 1.390159 2.279943 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-807.7827 138.0123 -81.6994 97.7108 69.6668 -48.7502 -14.5642 -490.3173 -465.1625 -300.8774 17.3235 -6.8775 39.8979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4462,-.379,.9519;.6646,-1.5477,1.0544;.9358,.6003,1.8404;2.7792,-.6421,1.2697;1.3645,.1056,-.451;1.6166,1.092,-.5744;.4555,-.0547,-.9543;-2.2458,1.4161,.519;-.8788,.7948,2.0939;-.7606,-.1697,-1.733;-1.1344,-1.0829,-1.7111;1.911,2.5772,-.8091;2.3357,2.9448,-.0231;-1.4218,.4237,-1.31;1.0262,3.0197,-.8663;-2.3265,1.6531,-.4361;-3.2671,1.783,-.6089;-1.8316,.9792,2.156;-2.2332,.1327,2.3899;-.5495,3.6969,-.9917;-.713,3.9928,-1.8959;-1.2188,2.997,-.8234;.563,-3.8506,-.5417;.773,-3.0753,.0051;1.291,-3.9173,-1.1725;-1.6665,-2.7499,-1.7542;-.9075,-3.214,-1.3352;-2.4082,-2.8817,-1.1506; 0.000000 1.409685 0.000000 1.417440 2.303273 0.000000 1.395369 2.310429 2.295081 0.000000 1.486465 2.343009 2.383078 2.349706 0.000000 2.126572 3.244578 2.556675 2.785485 1.025509 0.000000 2.172617 2.511557 2.910405 3.269656 1.051328 1.675551 0.000000 4.128061 4.188233 3.540371 5.481814 3.961363 4.027262 3.410473 0.000000 2.843902 2.991602 1.842503 4.015589 3.461745 3.665396 3.434217 2.176001 0.000000 3.481715 3.420492 4.029871 4.665777 2.497102 2.930139 1.448646 3.129183 3.948273 0.000000 3.774463 3.331785 4.442122 4.939212 3.040578 3.686553 2.039074 3.529025 4.250796 0.986982 0.000000 3.472211 4.694769 3.446642 3.929207 2.556434 1.532163 3.011018 4.515602 4.403108 3.941623 4.846051 0.000000 3.576219 4.912817 3.305927 3.838401 3.030981 2.062439 3.660460 4.860079 4.408745 4.712820 5.577906 0.966077 0.000000 3.739761 3.718854 3.938846 5.043696 2.932994 3.196851 1.969705 2.238101 3.466823 0.983932 1.585373 3.999469 4.704299 0.000000 3.877309 4.968005 3.631569 4.587360 2.962872 2.037127 3.128163 3.898267 4.164393 3.757151 4.713110 0.990915 1.559259 3.595669 0.000000 4.504355 4.627441 4.115013 5.851962 4.002277 3.985257 3.305289 0.987321 3.038606 2.730631 3.245412 4.353083 4.855385 1.758876 3.646010 0.000000 5.415344 5.414664 5.006238 6.779979 4.928541 4.932547 4.165926 1.565181 3.739715 3.370333 3.738609 5.242500 5.751898 2.396795 4.475335 0.965168 0.000000 3.746836 3.718792 2.810992 4.967262 4.215971 4.399767 3.996757 1.744173 0.972476 4.194107 4.437655 5.035134 5.096902 3.534021 4.633061 2.723544 3.217305 0.000000 3.983468 3.606172 3.250082 5.194183 4.584205 4.952624 4.295186 2.268856 1.536345 4.388389 4.416316 5.777856 5.882605 3.798996 5.437058 3.210367 3.575627 0.965645 0.000000 4.936950 5.759022 4.451512 5.917824 4.105233 3.413501 3.884097 3.218888 4.248677 3.942684 4.868933 2.709469 3.134986 3.402373 1.719675 2.764683 3.345895 4.351711 5.193579 0.000000 5.646692 6.426480 5.309244 6.610485 4.638317 3.948236 4.316790 3.849740 5.115989 4.166001 5.096576 3.173392 3.728285 3.685718 2.243183 3.195135 3.614350 5.172148 5.964879 0.965375 0.000000 4.653074 5.265667 4.181182 5.797183 3.895087 3.424986 3.483278 2.314259 3.670934 3.326396 4.176203 3.157820 3.643803 2.626731 2.245516 1.784115 2.390721 3.650173 4.422496 0.982915 1.548484 0.000000 3.881021 2.803774 5.061955 4.299670 4.037611 5.053728 3.819732 6.062369 5.532097 4.089001 3.450877 6.573014 7.041869 4.774817 6.893511 6.216945 6.812589 6.028062 5.681487 7.642283 8.061083 7.081149 0.000000 2.935913 1.856503 4.111574 3.397769 3.267459 4.291129 3.185150 5.436017 4.697794 3.716889 3.248538 5.823091 6.219645 4.334672 6.162176 5.670904 6.348444 5.277232 5.001625 6.971751 7.468628 6.444062 0.971616 0.000000 4.129966 3.311638 5.441761 4.348161 4.087808 5.055382 3.957920 6.619335 6.130357 4.309027 3.769103 6.534115 7.035663 5.120760 6.948796 6.682645 7.320356 6.693651 6.443110 7.835579 8.192034 7.363952 0.965643 1.537531 0.000000 4.757377 3.842863 5.560275 5.775027 4.363417 5.189519 3.522331 4.781065 5.290799 2.734675 1.750372 6.486079 7.172389 3.213845 6.428624 4.643187 4.941745 5.405744 5.079752 6.587133 6.811297 5.838932 2.766265 3.025212 3.232312 0.000000 4.336778 3.310341 5.294422 5.195383 4.118731 5.048944 3.461807 5.164020 5.275367 3.073702 2.175859 6.462079 7.083098 3.673958 6.543563 5.148835 5.573638 5.533941 5.180169 6.928703 7.231249 6.239788 1.788065 2.153955 2.313965 0.983381 0.000000 5.053711 4.010441 5.679116 6.146756 4.862800 5.685199 4.028811 4.613590 5.136332 3.226224 2.274296 6.969300 7.597571 3.453114 6.833916 4.591460 4.773959 5.115830 4.653202 6.837980 7.119588 6.006699 3.183906 3.390114 3.841454 0.965286 1.548067 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5735,-1.5825,.3132;-1.6428,-.8139,.8163;.4693,-1.6112,1.2729;-.9844,-2.8872,.0377;-.1004,-.9433,-.9426;.8487,-1.2116,-1.2237;-.1612,.1051,-.9915;1.6298,1.7307,1.4129;.8749,-.1192,2.275;-.145,1.5441,-1.1575;-1.0087,1.9583,-.9196;2.2869,-1.5179,-1.654;2.613,-2.2774,-1.154;.526,1.8918,-.5274;2.8278,-.7454,-1.3494;1.8624,2.1974,.5745;2.0978,3.101,.8187;1.1687,.6872,2.7323;.3773,1.027,3.1689;3.6805,.6513,-.8212;3.9819,1.164,-1.5816;3.0646,1.2447,-.3367;-3.9386,.2013,-.4326;-3.1859,-.3017,-.0799;-4.0968,-.1668,-1.3112;-2.6036,2.6165,-.6248;-3.1468,1.8004,-.5482;-2.6413,3.0283,.2475; 0.5748736 0.4195872 0.3396068 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.81D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 1.70482356e+00 1.83703419e+00 4.97985515e-01 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000163896 0.003225385 -0.007456806 -0.007814489 -0.005400682 0.000205689 -0.001875528 0.008651632 0.005458331 0.008933778 -0.005537588 0.001226975 0.000382058 0.000206102 -0.000939570 -0.001361206 -0.004330389 0.001376576 0.002995539 -0.000016362 0.003043041 -0.000224836 0.000165877 0.000932894 0.005630783 -0.000646828 -0.000082268 -0.001675958 0.000118412 -0.003122475 -0.000341523 0.000240147 -0.000340520 0.001335401 0.001457532 -0.001597517 0.001541621 0.001204022 0.002254784 -0.000732748 0.000650733 0.000321686 -0.000188456 0.000481782 0.000205037 0.001383256 0.000220890 -0.001676387 -0.002595835 0.000682968 -0.000592365 -0.001973124 0.001992301 0.000447579 -0.001631655 -0.002821502 0.000977645 0.001195603 0.001969450 0.000805167 -0.000316064 0.000609799 -0.003381512 -0.002118708 -0.002078466 0.001285374 -0.001636201 -0.002195351 -0.001590313 0.000682886 0.000572452 0.004144492 0.001634010 0.002387127 -0.002250865 -0.001558920 -0.000500312 -0.002249030 0.002116781 -0.001082480 -0.000217552 -0.001950361 -0.000226653 0.002811911 0.008933778 0.002690086 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.554553751965 -936.554668593101 -0.000114841136 -936.554668874805 -0.000000281704 -936.554669680487 -0.000000805682 -936.554669689166 -0.000000008678 -936.554669690104 -0.000000000939 -936.554669690262 -0.000000000158 -936.554669690 7 9.335114052755e+02 -4.054777144967e+03 1.267602600307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT33571.100S Fri May 5 11:01:31 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.049414 -0.473995 -0.447622 -0.419949 -0.988891 0.580417 0.570143 0.434162 0.316359 -0.884234 0.483279 -0.747125 0.319743 0.454823 0.449749 -0.780039 0.347064 -0.605418 0.302409 -0.702239 0.300069 0.416975 -0.576180 0.298712 0.299741 -0.706201 0.406588 0.302247 -0.00000 -24.65770 -24.65511 -24.64817 -19.15998 -19.13444 -19.13391 -19.13333 -19.13259 -19.12684 -19.12573 -19.12556 -6.87218 -1.21138 -1.16925 -1.16406 -1.06140 -1.03055 -1.02590 -1.02381 -1.01837 -1.01202 -1.00648 -1.00223 -0.59707 -0.57873 -0.55235 -0.54889 -0.54314 -0.54074 -0.53839 -0.53369 -0.53124 -0.52551 -0.51262 -0.50011 -0.44403 -0.43590 -0.43381 -0.42834 -0.41768 -0.41690 -0.40548 -0.40295 -0.39875 -0.39353 -0.38546 -0.38107 -0.37742 -0.36898 -0.33708 -0.33367 -0.33113 -0.33031 -0.32944 -0.32557 -0.32320 -0.00650 0.01652 0.02179 0.02920 0.05597 0.06410 0.06765 0.08579 0.09639 0.09933 0.11708 0.12336 0.12396 0.13136 0.13391 0.14293 0.14693 0.15307 0.15827 0.16310 0.16545 0.17419 0.17918 0.18308 0.18617 0.18826 0.19474 0.20514 0.21254 0.21814 0.22667 0.23065 0.23644 0.24015 0.24494 0.25229 0.25601 0.26323 0.26569 0.26681 0.27442 0.27766 0.27880 0.28577 0.28997 0.29401 0.29779 0.30987 0.31187 0.32168 0.32732 0.33268 0.34110 0.34684 0.35700 0.36957 0.37738 0.38645 0.39760 0.40326 0.41970 0.42663 0.44884 0.45920 0.46960 0.48869 0.49160 0.50638 0.51428 0.52136 0.52702 0.53750 0.54772 0.55995 0.57730 0.58537 0.58991 0.59880 0.61376 0.62040 0.63639 0.64868 0.65356 0.66529 0.67676 0.69130 0.72591 0.78198 0.93036 0.94708 0.95953 0.96108 0.96737 0.97468 0.98068 0.99950 1.00282 1.01191 1.01961 1.02666 1.03502 1.04294 1.04597 1.07054 1.08018 1.08927 1.09626 1.10160 1.10724 1.12144 1.12515 1.12846 1.14762 1.17163 1.23448 1.24092 1.24611 1.26553 1.27340 1.27900 1.29449 1.30092 1.31436 1.32636 1.32803 1.33328 1.34304 1.35045 1.35695 1.36971 1.38028 1.38496 1.39014 1.39929 1.40862 1.41214 1.43105 1.44085 1.44287 1.45803 1.46821 1.47050 1.48717 1.49091 1.51666 1.53767 1.54716 1.58587 1.59445 1.60837 1.61600 1.62817 1.63498 1.63930 1.65436 1.67981 1.69278 1.71419 1.73286 1.73917 1.75910 1.80548 1.82350 1.84658 1.89118 1.98169 2.00697 2.01157 2.02311 2.02739 2.03256 2.03731 2.05202 2.05875 2.13110 2.20756 2.23869 2.24848 2.28066 2.30361 2.31785 2.32876 2.34545 2.35793 2.38140 2.39394 2.42198 2.45797 2.57041 2.59044 2.59393 2.61116 2.61799 2.63720 2.69056 2.70376 2.71047 2.72577 2.76122 2.76958 2.80169 2.84716 2.86051 2.91317 3.07063 3.08016 3.08968 3.10108 3.10661 3.11506 3.12385 3.12749 3.14259 3.15033 3.16459 3.17441 3.17587 3.22172 3.22896 3.29164 3.29199 3.30154 3.30684 3.31446 3.32547 3.32738 3.33987 3.46697 3.61493 3.68096 3.68456 3.69779 3.71640 3.72058 3.73306 3.77281 3.79506 3.79915 3.81141 3.81511 3.82844 3.84675 3.87786 3.88379 3.89377 3.89872 3.91192 3.91417 3.92758 3.93975 3.95150 3.95479 3.96877 4.08503 4.23064 4.24955 4.37904 4.63927 4.65444 4.98801 4.99366 4.99941 5.00213 5.00815 5.02860 5.04727 5.09821 5.35380 5.37643 5.38570 5.39434 5.40618 5.41702 5.46763 5.58131 5.62741 5.63563 5.65476 5.65748 5.66492 5.66991 5.74216 5.80783 6.32350 6.33012 6.36081 6.39592 6.41907 6.43329 6.49501 6.62938 6.65058 14.55550 49.87025 49.87820 49.88210 49.89751 49.90904 49.93661 49.94384 49.96651 66.82723 66.83253 66.85593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.980948 -0.447552 -0.397213 -0.405680 -0.920491 0.571629 0.588394 0.419334 0.319155 -0.869631 0.468267 -0.741389 0.319161 0.438091 0.439662 -0.751994 0.346673 -0.651776 0.313539 -0.735438 0.317216 0.421304 -0.646101 0.318476 0.310733 -0.730266 0.413189 0.311757 -0.00000 1.25119173e+00 2.76218245e+00 3.68870431e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1802 7.0208 0.9376 7.7643 -76.5528 -72.1548 -76.8002 4.8679 -4.9008 12.7402 -1.3835 3.0144 -1.6309 4.8679 -4.9008 12.7402 31.1385 64.0416 19.4189 58.1202 5.9581 -44.9550 -19.9172 15.4462 32.2199 -25.9615 -2268.9226 -1211.8972 -727.5667 113.0281 -18.8030 38.7282 122.1411 -42.8556 17.7767 -465.4196 -417.3113 -337.3647 21.9574 -51.8643 48.2186 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5546697 3.934E-9 5.81E-6 9.2682286,-1.1421324,-8.1260963,-0.4220682,-3.9273536,-5.2582063 C01 [X(B1F3H16O8)] -2.773078 0.9486883 -0.8609455 0.000020131 -0.000004594 -0.000011365 0.000000060 -0.000001084 -0.000000504 -0.000000138 0.000004566 0.000001158 -0.000010766 0.000005726 0.000002173 -0.000008877 0.000017367 0.000010639 0.000001149 -0.000000207 -0.000001509 0.000003198 -0.000001888 0.000006105 0.000002811 -0.000002196 0.000007570 -0.000003715 0.000001338 -0.000000286 0.000003044 -0.000009594 -0.000008729 0.000003907 0.000006605 -0.000001993 -0.000010963 -0.000001341 0.000000082 -0.000004046 0.000002902 0.000001820 0.000002001 0.000003696 0.000006832 0.000001855 0.000003175 0.000001756 -0.000006440 -0.000009581 -0.000004090 -0.000001777 -0.000001332 -0.000000012 -0.000011989 -0.000005775 -0.000011334 0.000001896 -0.000002590 0.000004688 -0.000007102 -0.000003002 -0.000003141 -0.000006198 0.000000365 0.000002704 0.000002470 0.000001409 -0.000003615 0.000005998 0.000005102 0.000002686 0.000003885 -0.000002146 0.000000282 0.000004615 0.000002627 -0.000000404 0.000003663 0.000006407 -0.000001452 0.000005832 -0.000006821 -0.000000365 0.000005494 -0.000009135 0.000000306 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4462,-.379,.9519;.6646,-1.5477,1.0544;.9358,.6003,1.8404;2.7792,-.6421,1.2697;1.3645,.1056,-.451;1.6166,1.092,-.5744;.4555,-.0547,-.9543;-2.2458,1.4161,.519;-.8788,.7948,2.0939;-.7606,-.1697,-1.733;-1.1344,-1.0829,-1.7111;1.911,2.5772,-.8091;2.3357,2.9448,-.0231;-1.4218,.4237,-1.31;1.0262,3.0197,-.8663;-2.3265,1.6531,-.4361;-3.2671,1.783,-.6089;-1.8316,.9792,2.156;-2.2332,.1327,2.3899;-.5495,3.6969,-.9917;-.713,3.9928,-1.8959;-1.2188,2.997,-.8234;.563,-3.8506,-.5417;.773,-3.0753,.0051;1.291,-3.9173,-1.1725;-1.6665,-2.7499,-1.7542;-.9075,-3.214,-1.3352;-2.4082,-2.8817,-1.1506; Gaussian 16 GINC-CIBELES2-213 LAMSABHI Optimization 8h2O-BF3/ CONF94 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4462,-.379,.9519;.6646,-1.5477,1.0544;.9358,.6003,1.8404;2.7792,-.6421,1.2697;1.3645,.1056,-.451;1.6166,1.092,-.5744;.4555,-.0547,-.9543;-2.2458,1.4161,.519;-.8788,.7948,2.0939;-.7606,-.1697,-1.733;-1.1344,-1.0829,-1.7111;1.911,2.5772,-.8091;2.3357,2.9448,-.0231;-1.4218,.4237,-1.31;1.0262,3.0197,-.8663;-2.3265,1.6531,-.4361;-3.2671,1.783,-.6089;-1.8316,.9792,2.156;-2.2332,.1327,2.3899;-.5495,3.6969,-.9917;-.713,3.9928,-1.8959;-1.2188,2.997,-.8234;.563,-3.8506,-.5417;.773,-3.0753,.0051;1.291,-3.9173,-1.1725;-1.6665,-2.7499,-1.7542;-.9075,-3.214,-1.3352;-2.4082,-2.8817,-1.1506; Optimization 8h2O-BF3/ CONF94 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF94/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 16 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 18 18 11 14 26 13 15 16 20 17 22 19 21 22 24 25 27 27 28 1.4097 1.4174 1.3954 1.4865 1.0255 1.0513 1.5322 1.4486 0.9873 1.7442 0.9725 0.987 0.9839 1.7504 0.9661 0.9909 1.7589 1.7197 0.9652 1.7841 0.9656 0.9654 0.9829 0.9716 0.9656 1.7881 0.9834 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 14 14 17 8 8 9 15 15 21 24 24 25 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 14 17 22 17 22 22 9 19 19 21 22 22 25 27 27 27 28 28 109.1161 110.906 107.969 109.3581 110.2764 109.2034 114.433 116.7214 107.5585 112.3007 106.5711 107.1017 109.1848 105.6761 105.6373 105.7139 106.5673 109.8788 120.4262 95.6969 117.7007 102.7232 110.3806 104.8762 110.1294 109.3289 105.2675 105.058 98.2454 110.7737 101.792 110.3809 105.1979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 10 12 16 23 5 5 16 10 10 12 16 23 6 7 8 11 14 15 22 27 6 7 8 11 14 15 22 27 12 10 18 26 16 20 20 26 12 10 18 26 16 20 20 26 3 2 1 1 1 2 1 1 3 2 1 1 1 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.1256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.5485 171.3772 179.1798 171.4928 177.2908 175.1827 172.984 183.7294 179.5455 176.8831 185.7172 172.2132 182.2265 181.0842 177.7145 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 7 7 14 14 6 6 13 13 14 14 17 17 22 22 8 8 14 14 17 17 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 26 26 26 26 20 20 20 20 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 17 22 8 17 22 27 28 27 28 21 22 21 22 9 19 9 19 9 19 15 21 15 21 15 21 11 28 11 28 160.1991 33.352 41.0662 -85.781 -79.1238 154.0291 -50.2148 67.9139 179.8677 -62.0036 13.805 -99.2877 144.4415 31.3488 -49.9531 -172.2787 61.34 69.578 -52.7477 -179.129 -9.1278 102.3307 -127.0769 -15.6184 -110.993 3.5593 133.5527 -111.8951 43.3285 -66.9794 173.6163 63.3084 -56.3009 -166.6088 68.6886 -173.1591 -39.7346 78.4177 -168.9526 -50.8003 30.3081 -83.5522 -78.1955 167.9443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00039 0.00076 0.00103 0.00156 0.00206 0.00224 0.00272 0.00472 0.00537 0.00548 0.00619 0.00677 0.00747 0.00792 0.00870 0.00902 0.01049 0.01070 0.01175 0.01294 0.01306 0.01380 0.01484 0.01541 0.01642 0.01682 0.01685 0.01816 0.01889 0.02017 0.02114 0.02198 0.02306 0.02529 0.02785 0.03024 0.03286 0.03858 0.04153 0.04555 0.04907 0.05053 0.06278 0.06566 0.06704 0.06845 0.07856 0.08368 0.08975 0.09318 0.11423 0.13955 0.14771 0.18578 0.19294 0.27497 0.28601 0.29516 0.34257 0.35195 0.39203 0.42700 0.44297 0.44820 0.45262 0.45748 0.46448 0.48928 0.49282 0.52407 0.52557 0.52575 0.52627 0.52647 0.52741 0.69027 0.96802 Angle between quadratic step and forces= 69.52 degrees. 1 2 0.00034184 0.00000017 0.00000014 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.66392 2.67857 2.63687 2.80901 1.93793 1.98672 2.89537 2.73754 1.86577 3.29601 1.83771 1.86513 1.85936 3.30772 1.82562 1.87256 3.32379 3.24971 1.82390 3.37149 1.82480 1.82429 1.85744 1.83609 1.82480 3.37895 1.85832 1.82413 1.90443 1.93567 1.88441 1.90866 1.92469 1.90596 1.99723 2.03717 1.87725 1.96002 1.86002 1.86928 1.90564 1.84440 1.84372 1.84506 1.85995 1.91775 2.10183 1.67023 2.05427 1.79286 1.92650 1.83043 1.92212 1.90815 1.83727 1.83361 1.71471 1.93336 1.77661 1.92651 1.83605 3.16124 3.23843 2.99110 3.12728 2.99311 3.09431 3.05751 3.01914 3.20668 3.13366 3.08719 3.24138 3.00569 3.18045 3.16052 3.10170 2.79600 0.58210 0.71674 -1.49716 -1.38097 2.68831 -0.87641 1.18532 3.13928 -1.08217 0.24094 -1.73290 2.52098 0.54714 -0.87185 -3.00683 1.07058 1.21436 -0.92062 -3.12639 -0.15931 1.78601 -2.21791 -0.27259 -1.93719 0.06212 2.33093 -1.95294 0.75622 -1.16901 3.03018 1.10494 -0.98264 -2.90787 1.19884 -3.02220 -0.69350 1.36865 -2.94878 -0.88663 0.52898 -1.45826 -1.36477 2.93118 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00005 -0.00007 0.00002 -0.00008 -0.00025 0.00017 0.00003 -0.00047 -0.00000 -0.00003 0.00002 0.00012 0.00000 -0.00001 -0.00018 -0.00005 -0.00000 0.00022 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00007 0.00019 0.00005 0.00009 -0.00000 -0.00027 -0.00004 -0.00000 0.00010 0.00002 0.00009 0.00000 0.00016 0.00044 -0.00026 -0.00040 0.00006 0.00094 0.00000 0.00041 -0.00008 0.00002 0.00000 0.00009 -0.00023 0.00020 0.00085 -0.00003 0.00010 0.00012 0.00016 -0.00001 0.00012 -0.00025 0.00012 -0.00016 0.00000 -0.00007 -0.00000 0.00021 0.00016 0.00001 0.00016 0.00009 -0.00007 -0.00043 -0.00003 -0.00039 -0.00004 -0.00041 0.00039 0.00018 0.00003 -0.00019 -0.00015 -0.00023 0.00018 0.00009 0.00019 -0.00018 0.00032 0.00002 -0.00035 0.00015 0.00000 0.00039 0.00030 0.00069 -0.00020 -0.00003 -0.00020 -0.00003 0.00010 -0.00026 0.00072 0.00036 0.00027 -0.00009 -0.00017 0.00034 -0.00023 0.00028 -0.00039 0.00012 -0.00015 -0.00112 -0.00012 -0.00109 0.00003 0.00004 -0.00005 -0.00007 0.00002 -0.00008 -0.00025 0.00017 0.00003 -0.00047 -0.00000 -0.00003 0.00002 0.00012 0.00000 -0.00001 -0.00018 -0.00005 -0.00000 0.00022 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00007 0.00019 0.00005 0.00009 -0.00000 -0.00027 -0.00004 -0.00000 0.00010 0.00002 0.00009 0.00000 0.00016 0.00044 -0.00026 -0.00040 0.00006 0.00094 0.00000 0.00041 -0.00008 0.00002 0.00000 0.00009 -0.00023 0.00020 0.00085 -0.00003 0.00010 0.00012 0.00016 -0.00001 0.00012 -0.00025 0.00012 -0.00016 0.00000 -0.00007 -0.00000 0.00021 0.00016 0.00001 0.00016 0.00009 -0.00007 -0.00043 -0.00003 -0.00039 -0.00004 -0.00041 0.00039 0.00018 0.00003 -0.00019 -0.00015 -0.00023 0.00018 0.00009 0.00019 -0.00018 0.00032 0.00002 -0.00035 0.00015 0.00000 0.00039 0.00030 0.00069 -0.00020 -0.00003 -0.00020 -0.00003 0.00010 -0.00026 0.00072 0.00036 0.00027 -0.00009 -0.00017 0.00034 -0.00023 0.00028 -0.00039 0.00012 -0.00015 -0.00112 -0.00012 -0.00109 2.66395 2.67861 2.63682 2.80894 1.93795 1.98664 2.89511 2.73771 1.86580 3.29554 1.83771 1.86510 1.85938 3.30785 1.82562 1.87255 3.32362 3.24967 1.82390 3.37171 1.82480 1.82429 1.85742 1.83608 1.82480 3.37890 1.85833 1.82413 1.90442 1.93567 1.88440 1.90865 1.92465 1.90603 1.99743 2.03722 1.87734 1.96001 1.85975 1.86923 1.90563 1.84449 1.84373 1.84515 1.85995 1.91791 2.10227 1.66997 2.05386 1.79292 1.92744 1.83044 1.92253 1.90807 1.83728 1.83361 1.71480 1.93314 1.77680 1.92736 1.83602 3.16134 3.23855 2.99125 3.12727 2.99323 3.09405 3.05764 3.01898 3.20668 3.13359 3.08719 3.24159 3.00585 3.18047 3.16068 3.10179 2.79593 0.58167 0.71671 -1.49755 -1.38102 2.68791 -0.87602 1.18550 3.13931 -1.08235 0.24080 -1.73313 2.52116 0.54723 -0.87165 -3.00701 1.07090 1.21439 -0.92097 -3.12625 -0.15931 1.78640 -2.21761 -0.27190 -1.93740 0.06209 2.33074 -1.95296 0.75633 -1.16927 3.03090 1.10530 -0.98236 -2.90796 1.19867 -3.02186 -0.69373 1.36893 -2.94917 -0.88651 0.52882 -1.45938 -1.36489 2.93009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001721 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.332622e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 16 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 18 18 11 14 26 13 15 16 20 17 22 19 21 22 24 25 27 27 28 1.4097 1.4174 1.3954 1.4865 1.0255 1.0513 1.5322 1.4486 0.9873 1.7442 0.9725 0.987 0.9839 1.7504 0.9661 0.9909 1.7589 1.7197 0.9652 1.7841 0.9656 0.9654 0.9829 0.9716 0.9656 1.7881 0.9834 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 14 14 17 8 8 9 15 15 21 24 24 25 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 14 17 22 17 22 22 9 19 19 21 22 22 25 27 27 27 28 28 109.1161 110.906 107.969 109.3581 110.2764 109.2034 114.433 116.7214 107.5585 112.3007 106.5711 107.1017 109.1848 105.6761 105.6373 105.7139 106.5673 109.8788 120.4262 95.6969 117.7007 102.7232 110.3806 104.8762 110.1294 109.3289 105.2675 105.058 98.2454 110.7737 101.792 110.3809 105.1979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 10 10 12 16 23 5 5 16 10 10 12 16 6 7 8 11 14 15 22 27 6 7 8 11 14 15 22 12 10 18 26 16 20 20 26 12 10 18 26 16 20 20 3 2 1 1 1 2 1 1 3 2 1 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.1256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.5485 171.3772 179.1798 171.4928 177.2908 175.1827 172.984 183.7294 179.5455 176.8831 185.7172 172.2132 182.2265 181.0842 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 7 7 14 14 6 6 13 13 14 14 17 17 22 22 8 8 14 14 17 17 24 24 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 26 26 26 26 20 20 20 20 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 17 22 8 17 22 27 28 27 28 21 22 21 22 9 19 9 19 9 19 15 21 15 21 15 21 11 28 11 160.1991 33.352 41.0662 -85.781 -79.1238 154.0291 -50.2148 67.9139 179.8677 -62.0036 13.805 -99.2877 144.4415 31.3488 -49.9531 -172.2787 61.34 69.578 -52.7477 -179.129 -9.1278 102.3307 -127.0769 -15.6184 -110.993 3.5593 133.5527 -111.8951 43.3285 -66.9794 173.6163 63.3084 -56.3009 -166.6088 68.6886 -173.1591 -39.7346 78.4177 -168.9526 -50.8003 30.3081 -83.5522 -78.1955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 917.1225585606 28 28 28 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) -0.0270506013 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.409685 0.000000 1.417440 2.303273 0.000000 1.395369 2.310429 2.295081 0.000000 1.486465 2.343009 2.383078 2.349706 0.000000 2.126572 3.244578 2.556675 2.785485 1.025509 0.000000 2.172617 2.511557 2.910405 3.269656 1.051328 1.675551 0.000000 4.128061 4.188233 3.540371 5.481814 3.961363 4.027262 3.410473 0.000000 2.843902 2.991602 1.842503 4.015589 3.461745 3.665396 3.434217 2.176001 0.000000 3.481715 3.420492 4.029871 4.665777 2.497102 2.930139 1.448646 3.129183 3.948273 0.000000 3.774463 3.331785 4.442122 4.939212 3.040578 3.686553 2.039074 3.529025 4.250796 0.986982 0.000000 3.472211 4.694769 3.446642 3.929207 2.556434 1.532163 3.011018 4.515602 4.403108 3.941623 4.846051 0.000000 3.576219 4.912817 3.305927 3.838401 3.030981 2.062439 3.660460 4.860079 4.408745 4.712820 5.577906 0.966077 0.000000 3.739761 3.718854 3.938846 5.043696 2.932994 3.196851 1.969705 2.238101 3.466823 0.983932 1.585373 3.999469 4.704299 0.000000 3.877309 4.968005 3.631569 4.587360 2.962872 2.037127 3.128163 3.898267 4.164393 3.757151 4.713110 0.990915 1.559259 3.595669 0.000000 4.504355 4.627441 4.115013 5.851962 4.002277 3.985257 3.305289 0.987321 3.038606 2.730631 3.245412 4.353083 4.855385 1.758876 3.646010 0.000000 5.415344 5.414664 5.006238 6.779979 4.928541 4.932547 4.165926 1.565181 3.739715 3.370333 3.738609 5.242500 5.751898 2.396795 4.475335 0.965168 0.000000 3.746836 3.718792 2.810992 4.967262 4.215971 4.399767 3.996757 1.744173 0.972476 4.194107 4.437655 5.035134 5.096902 3.534021 4.633061 2.723544 3.217305 0.000000 3.983468 3.606172 3.250082 5.194183 4.584205 4.952624 4.295186 2.268856 1.536345 4.388389 4.416316 5.777856 5.882605 3.798996 5.437058 3.210367 3.575627 0.965645 0.000000 4.936950 5.759022 4.451512 5.917824 4.105233 3.413501 3.884097 3.218888 4.248677 3.942684 4.868933 2.709469 3.134986 3.402373 1.719675 2.764683 3.345895 4.351711 5.193579 0.000000 5.646692 6.426480 5.309244 6.610485 4.638317 3.948236 4.316790 3.849740 5.115989 4.166001 5.096576 3.173392 3.728285 3.685718 2.243183 3.195135 3.614350 5.172148 5.964879 0.965375 0.000000 4.653074 5.265667 4.181182 5.797183 3.895087 3.424986 3.483278 2.314259 3.670934 3.326396 4.176203 3.157820 3.643803 2.626731 2.245516 1.784115 2.390721 3.650173 4.422496 0.982915 1.548484 0.000000 3.881021 2.803774 5.061955 4.299670 4.037611 5.053728 3.819732 6.062369 5.532097 4.089001 3.450877 6.573014 7.041869 4.774817 6.893511 6.216945 6.812589 6.028062 5.681487 7.642283 8.061083 7.081149 0.000000 2.935913 1.856503 4.111574 3.397769 3.267459 4.291129 3.185150 5.436017 4.697794 3.716889 3.248538 5.823091 6.219645 4.334672 6.162176 5.670904 6.348444 5.277232 5.001625 6.971751 7.468628 6.444062 0.971616 0.000000 4.129966 3.311638 5.441761 4.348161 4.087808 5.055382 3.957920 6.619335 6.130357 4.309027 3.769103 6.534115 7.035663 5.120760 6.948796 6.682645 7.320356 6.693651 6.443110 7.835579 8.192034 7.363952 0.965643 1.537531 0.000000 4.757377 3.842863 5.560275 5.775027 4.363417 5.189519 3.522331 4.781065 5.290799 2.734675 1.750372 6.486079 7.172389 3.213845 6.428624 4.643187 4.941745 5.405744 5.079752 6.587133 6.811297 5.838932 2.766265 3.025212 3.232312 0.000000 4.336778 3.310341 5.294422 5.195383 4.118731 5.048944 3.461807 5.164020 5.275367 3.073702 2.175859 6.462079 7.083098 3.673958 6.543563 5.148835 5.573638 5.533941 5.180169 6.928703 7.231249 6.239788 1.788065 2.153955 2.313965 0.983381 0.000000 5.053711 4.010441 5.679116 6.146756 4.862800 5.685199 4.028811 4.613590 5.136332 3.226224 2.274296 6.969300 7.597571 3.453114 6.833916 4.591460 4.773959 5.115830 4.653202 6.837980 7.119588 6.006699 3.183906 3.390114 3.841454 0.965286 1.548067 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5735,-1.5825,.3132;-1.6428,-.8139,.8163;.4693,-1.6112,1.2729;-.9844,-2.8872,.0377;-.1004,-.9433,-.9426;.8487,-1.2116,-1.2237;-.1612,.1051,-.9915;1.6298,1.7307,1.4129;.8749,-.1192,2.275;-.145,1.5441,-1.1575;-1.0087,1.9583,-.9196;2.2869,-1.5179,-1.654;2.613,-2.2774,-1.154;.526,1.8918,-.5274;2.8278,-.7454,-1.3494;1.8624,2.1974,.5745;2.0978,3.101,.8187;1.1687,.6872,2.7323;.3773,1.027,3.1689;3.6805,.6513,-.8212;3.9819,1.164,-1.5816;3.0646,1.2447,-.3367;-3.9386,.2013,-.4326;-3.1859,-.3017,-.0799;-4.0968,-.1668,-1.3112;-2.6036,2.6165,-.6248;-3.1468,1.8004,-.5482;-2.6413,3.0283,.2475; 0.5748736 0.4195872 0.3396068 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= 360 RedAO= T EigKep= 1.81D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.554669690265 -936.554669690 1 9.335114137252e+02 -4.054777147098e+03 1.267602593989e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.96D+01 1.03D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.69D+00 1.21D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.14D-02 2.74D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.27D-04 1.19D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.38D-07 4.39D-05. 55 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.11D-10 1.29D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.71D-13 3.13D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.95D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 484 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.666 0.219 107.937 -1.175 1.678 98.062 98.039 0.049 101.792 -0.880 2.331 92.859 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7149.100S Fri May 5 11:16:26 2023 -24.65770 -24.65511 -24.64817 -19.15998 -19.13444 -19.13391 -19.13333 -19.13259 -19.12684 -19.12573 -19.12556 -6.87218 -1.21138 -1.16925 -1.16406 -1.06140 -1.03055 -1.02590 -1.02381 -1.01837 -1.01202 -1.00648 -1.00223 -0.59707 -0.57873 -0.55235 -0.54889 -0.54314 -0.54074 -0.53839 -0.53369 -0.53124 -0.52551 -0.51262 -0.50011 -0.44403 -0.43590 -0.43381 -0.42834 -0.41768 -0.41690 -0.40548 -0.40295 -0.39875 -0.39353 -0.38546 -0.38107 -0.37742 -0.36898 -0.33708 -0.33367 -0.33113 -0.33031 -0.32944 -0.32556 -0.32320 -0.00650 0.01652 0.02179 0.02920 0.05597 0.06410 0.06765 0.08579 0.09639 0.09933 0.11708 0.12336 0.12396 0.13136 0.13391 0.14293 0.14693 0.15307 0.15827 0.16310 0.16545 0.17419 0.17918 0.18308 0.18617 0.18826 0.19474 0.20514 0.21254 0.21814 0.22667 0.23065 0.23644 0.24015 0.24494 0.25229 0.25601 0.26323 0.26569 0.26681 0.27442 0.27766 0.27880 0.28577 0.28997 0.29401 0.29779 0.30987 0.31187 0.32168 0.32732 0.33268 0.34110 0.34684 0.35700 0.36957 0.37738 0.38645 0.39760 0.40326 0.41970 0.42663 0.44884 0.45920 0.46960 0.48869 0.49160 0.50638 0.51428 0.52136 0.52702 0.53750 0.54772 0.55995 0.57730 0.58537 0.58991 0.59880 0.61376 0.62040 0.63639 0.64868 0.65356 0.66529 0.67676 0.69130 0.72591 0.78198 0.93036 0.94708 0.95953 0.96108 0.96737 0.97468 0.98068 0.99950 1.00282 1.01191 1.01961 1.02666 1.03502 1.04294 1.04597 1.07054 1.08018 1.08927 1.09626 1.10160 1.10724 1.12144 1.12515 1.12846 1.14762 1.17163 1.23448 1.24092 1.24611 1.26553 1.27340 1.27900 1.29449 1.30092 1.31436 1.32636 1.32803 1.33328 1.34304 1.35045 1.35695 1.36971 1.38028 1.38496 1.39014 1.39929 1.40862 1.41214 1.43105 1.44085 1.44287 1.45803 1.46821 1.47050 1.48717 1.49091 1.51666 1.53767 1.54716 1.58587 1.59445 1.60837 1.61600 1.62817 1.63498 1.63930 1.65436 1.67981 1.69278 1.71419 1.73286 1.73917 1.75910 1.80548 1.82350 1.84658 1.89118 1.98169 2.00697 2.01157 2.02311 2.02739 2.03256 2.03731 2.05202 2.05875 2.13110 2.20756 2.23869 2.24848 2.28066 2.30361 2.31785 2.32876 2.34545 2.35793 2.38140 2.39394 2.42198 2.45797 2.57041 2.59044 2.59393 2.61116 2.61799 2.63720 2.69056 2.70376 2.71047 2.72577 2.76122 2.76958 2.80169 2.84716 2.86051 2.91317 3.07063 3.08016 3.08968 3.10108 3.10661 3.11506 3.12385 3.12749 3.14259 3.15033 3.16459 3.17441 3.17587 3.22172 3.22896 3.29164 3.29199 3.30154 3.30684 3.31446 3.32547 3.32738 3.33987 3.46697 3.61493 3.68096 3.68456 3.69779 3.71640 3.72058 3.73306 3.77281 3.79506 3.79915 3.81141 3.81511 3.82844 3.84675 3.87786 3.88379 3.89377 3.89872 3.91192 3.91417 3.92758 3.93975 3.95150 3.95479 3.96877 4.08503 4.23064 4.24955 4.37904 4.63927 4.65444 4.98801 4.99366 4.99941 5.00212 5.00815 5.02860 5.04727 5.09821 5.35380 5.37643 5.38569 5.39434 5.40618 5.41702 5.46764 5.58131 5.62741 5.63563 5.65476 5.65748 5.66492 5.66991 5.74216 5.80783 6.32350 6.33012 6.36081 6.39591 6.41907 6.43329 6.49500 6.62938 6.65058 14.55550 49.87025 49.87820 49.88210 49.89751 49.90904 49.93661 49.94384 49.96651 66.82723 66.83253 66.85593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.980948 -0.447552 -0.397213 -0.405680 -0.920490 0.571629 0.588394 0.419334 0.319156 -0.869632 0.468267 -0.741389 0.319161 0.438091 0.439662 -0.751993 0.346673 -0.651776 0.313539 -0.735437 0.317216 0.421304 -0.646101 0.318476 0.310733 -0.730265 0.413189 0.311757 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.980948 -0.447552 -0.397213 -0.405680 0.239533 0.036726 0.017434 0.014013 -0.019081 0.003083 -0.016892 -0.005320 -0.00000 1.25119220e+00 2.76218280e+00 3.68870277e-01 1.05665781e+02 2.18598161e-01 1.07937385e+02 -1.17466752e+00 1.67768900e+00 9.80623545e+01 -3.9953 -0.0007 -0.0004 -0.0002 10.0104 12.0805 16.9423 27.7834 30.0013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9075 27.4976 29.3977 36.6248 40.4158 50.2304 55.2834 74.2575 76.1040 100.0619 107.3261 147.6053 164.4534 167.5242 186.5146 213.2393 222.5501 235.5181 240.7530 249.6262 258.1262 260.0331 266.1627 275.3107 286.7193 304.8658 308.6634 344.0439 345.6059 363.6174 386.7778 426.8914 447.2794 463.6884 483.4297 492.3170 503.2163 511.7206 546.7645 608.1812 636.7033 675.5800 720.2475 736.5121 745.8960 806.9176 823.9955 858.6569 948.1116 977.2757 1024.4463 1058.0509 1205.3650 1308.3907 1600.9115 1610.7592 1610.8766 1615.9688 1618.2686 1634.1104 1638.8391 1748.6326 2154.7475 2659.8553 3276.2180 3330.9245 3339.6988 3410.3540 3436.6562 3462.0470 3678.1927 3690.5276 3817.9259 3826.8800 3827.6978 3830.6445 3831.8590 3832.5675 7.0383 6.3893 5.7894 5.7766 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4462,-.379,.9519;.6646,-1.5477,1.0544;.9358,.6003,1.8404;2.7792,-.6421,1.2697;1.3645,.1056,-.451;1.6166,1.092,-.5744;.4555,-.0547,-.9543;-2.2458,1.4161,.519;-.8788,.7948,2.0939;-.7606,-.1697,-1.733;-1.1344,-1.0829,-1.7111;1.911,2.5772,-.8091;2.3357,2.9448,-.0231;-1.4218,.4237,-1.31;1.0262,3.0197,-.8663;-2.3265,1.6531,-.4361;-3.2671,1.783,-.6089;-1.8316,.9792,2.156;-2.2332,.1327,2.3899;-.5495,3.6969,-.9917;-.713,3.9928,-1.8959;-1.2188,2.997,-.8234;.563,-3.8506,-.5417;.773,-3.0753,.0051;1.291,-3.9173,-1.1725;-1.6665,-2.7499,-1.7542;-.9075,-3.214,-1.3352;-2.4082,-2.8817,-1.1506; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF94 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 917.1225585606 28 28 28 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) -0.0270506013 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409685 0.000000 1.417440 2.303273 0.000000 1.395369 2.310429 2.295081 0.000000 1.486465 2.343009 2.383078 2.349706 0.000000 2.126572 3.244578 2.556675 2.785485 1.025509 0.000000 2.172617 2.511557 2.910405 3.269656 1.051328 1.675551 0.000000 4.128061 4.188233 3.540371 5.481814 3.961363 4.027262 3.410473 0.000000 2.843902 2.991602 1.842503 4.015589 3.461745 3.665396 3.434217 2.176001 0.000000 3.481715 3.420492 4.029871 4.665777 2.497102 2.930139 1.448646 3.129183 3.948273 0.000000 3.774463 3.331785 4.442122 4.939212 3.040578 3.686553 2.039074 3.529025 4.250796 0.986982 0.000000 3.472211 4.694769 3.446642 3.929207 2.556434 1.532163 3.011018 4.515602 4.403108 3.941623 4.846051 0.000000 3.576219 4.912817 3.305927 3.838401 3.030981 2.062439 3.660460 4.860079 4.408745 4.712820 5.577906 0.966077 0.000000 3.739761 3.718854 3.938846 5.043696 2.932994 3.196851 1.969705 2.238101 3.466823 0.983932 1.585373 3.999469 4.704299 0.000000 3.877309 4.968005 3.631569 4.587360 2.962872 2.037127 3.128163 3.898267 4.164393 3.757151 4.713110 0.990915 1.559259 3.595669 0.000000 4.504355 4.627441 4.115013 5.851962 4.002277 3.985257 3.305289 0.987321 3.038606 2.730631 3.245412 4.353083 4.855385 1.758876 3.646010 0.000000 5.415344 5.414664 5.006238 6.779979 4.928541 4.932547 4.165926 1.565181 3.739715 3.370333 3.738609 5.242500 5.751898 2.396795 4.475335 0.965168 0.000000 3.746836 3.718792 2.810992 4.967262 4.215971 4.399767 3.996757 1.744173 0.972476 4.194107 4.437655 5.035134 5.096902 3.534021 4.633061 2.723544 3.217305 0.000000 3.983468 3.606172 3.250082 5.194183 4.584205 4.952624 4.295186 2.268856 1.536345 4.388389 4.416316 5.777856 5.882605 3.798996 5.437058 3.210367 3.575627 0.965645 0.000000 4.936950 5.759022 4.451512 5.917824 4.105233 3.413501 3.884097 3.218888 4.248677 3.942684 4.868933 2.709469 3.134986 3.402373 1.719675 2.764683 3.345895 4.351711 5.193579 0.000000 5.646692 6.426480 5.309244 6.610485 4.638317 3.948236 4.316790 3.849740 5.115989 4.166001 5.096576 3.173392 3.728285 3.685718 2.243183 3.195135 3.614350 5.172148 5.964879 0.965375 0.000000 4.653074 5.265667 4.181182 5.797183 3.895087 3.424986 3.483278 2.314259 3.670934 3.326396 4.176203 3.157820 3.643803 2.626731 2.245516 1.784115 2.390721 3.650173 4.422496 0.982915 1.548484 0.000000 3.881021 2.803774 5.061955 4.299670 4.037611 5.053728 3.819732 6.062369 5.532097 4.089001 3.450877 6.573014 7.041869 4.774817 6.893511 6.216945 6.812589 6.028062 5.681487 7.642283 8.061083 7.081149 0.000000 2.935913 1.856503 4.111574 3.397769 3.267459 4.291129 3.185150 5.436017 4.697794 3.716889 3.248538 5.823091 6.219645 4.334672 6.162176 5.670904 6.348444 5.277232 5.001625 6.971751 7.468628 6.444062 0.971616 0.000000 4.129966 3.311638 5.441761 4.348161 4.087808 5.055382 3.957920 6.619335 6.130357 4.309027 3.769103 6.534115 7.035663 5.120760 6.948796 6.682645 7.320356 6.693651 6.443110 7.835579 8.192034 7.363952 0.965643 1.537531 0.000000 4.757377 3.842863 5.560275 5.775027 4.363417 5.189519 3.522331 4.781065 5.290799 2.734675 1.750372 6.486079 7.172389 3.213845 6.428624 4.643187 4.941745 5.405744 5.079752 6.587133 6.811297 5.838932 2.766265 3.025212 3.232312 0.000000 4.336778 3.310341 5.294422 5.195383 4.118731 5.048944 3.461807 5.164020 5.275367 3.073702 2.175859 6.462079 7.083098 3.673958 6.543563 5.148835 5.573638 5.533941 5.180169 6.928703 7.231249 6.239788 1.788065 2.153955 2.313965 0.983381 0.000000 5.053711 4.010441 5.679116 6.146756 4.862800 5.685199 4.028811 4.613590 5.136332 3.226224 2.274296 6.969300 7.597571 3.453114 6.833916 4.591460 4.773959 5.115830 4.653202 6.837980 7.119588 6.006699 3.183906 3.390114 3.841454 0.965286 1.548067 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5735,-1.5825,.3132;-1.6428,-.8139,.8163;.4693,-1.6112,1.2729;-.9844,-2.8872,.0377;-.1004,-.9433,-.9426;.8487,-1.2116,-1.2237;-.1612,.1051,-.9915;1.6298,1.7307,1.4129;.8749,-.1192,2.275;-.145,1.5441,-1.1575;-1.0087,1.9583,-.9196;2.2869,-1.5179,-1.654;2.613,-2.2774,-1.154;.526,1.8918,-.5274;2.8278,-.7454,-1.3494;1.8624,2.1974,.5745;2.0978,3.101,.8187;1.1687,.6872,2.7323;.3773,1.027,3.1689;3.6805,.6513,-.8212;3.9819,1.164,-1.5816;3.0646,1.2447,-.3367;-3.9386,.2013,-.4326;-3.1859,-.3017,-.0799;-4.0968,-.1668,-1.3112;-2.6036,2.6165,-.6248;-3.1468,1.8004,-.5482;-2.6413,3.0283,.2475; 0.5748736 0.4195872 0.3396068 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= 360 RedAO= T EigKep= 1.81D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.554669690253 -936.554669690 1 9.335114017884e+02 -4.054777140298e+03 1.267602599125e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT103.400S Fri May 5 11:16:39 2023 -24.65769 -24.65511 -24.64817 -19.15998 -19.13444 -19.13391 -19.13333 -19.13259 -19.12685 -19.12573 -19.12556 -6.87218 -1.21138 -1.16925 -1.16406 -1.06140 -1.03055 -1.02590 -1.02381 -1.01837 -1.01202 -1.00648 -1.00223 -0.59707 -0.57873 -0.55235 -0.54889 -0.54314 -0.54074 -0.53839 -0.53369 -0.53124 -0.52551 -0.51262 -0.50011 -0.44403 -0.43590 -0.43381 -0.42834 -0.41768 -0.41690 -0.40548 -0.40295 -0.39875 -0.39353 -0.38546 -0.38107 -0.37742 -0.36898 -0.33708 -0.33367 -0.33113 -0.33031 -0.32944 -0.32557 -0.32320 -0.00650 0.01652 0.02179 0.02920 0.05597 0.06410 0.06765 0.08579 0.09639 0.09933 0.11708 0.12336 0.12396 0.13136 0.13391 0.14293 0.14693 0.15307 0.15827 0.16310 0.16545 0.17419 0.17918 0.18308 0.18617 0.18826 0.19474 0.20514 0.21254 0.21814 0.22667 0.23065 0.23644 0.24015 0.24494 0.25229 0.25601 0.26323 0.26569 0.26681 0.27442 0.27766 0.27880 0.28577 0.28997 0.29401 0.29779 0.30987 0.31187 0.32168 0.32732 0.33268 0.34110 0.34684 0.35700 0.36957 0.37738 0.38645 0.39760 0.40326 0.41970 0.42663 0.44884 0.45920 0.46960 0.48869 0.49160 0.50638 0.51428 0.52136 0.52702 0.53750 0.54772 0.55995 0.57730 0.58537 0.58991 0.59880 0.61376 0.62040 0.63639 0.64868 0.65356 0.66529 0.67676 0.69130 0.72591 0.78198 0.93036 0.94707 0.95953 0.96108 0.96737 0.97468 0.98068 0.99950 1.00282 1.01191 1.01961 1.02666 1.03502 1.04294 1.04597 1.07054 1.08018 1.08927 1.09626 1.10160 1.10724 1.12144 1.12515 1.12846 1.14763 1.17163 1.23448 1.24092 1.24611 1.26553 1.27340 1.27900 1.29449 1.30092 1.31436 1.32636 1.32803 1.33328 1.34304 1.35045 1.35695 1.36971 1.38028 1.38496 1.39014 1.39929 1.40862 1.41214 1.43105 1.44085 1.44287 1.45803 1.46821 1.47050 1.48717 1.49091 1.51666 1.53767 1.54716 1.58587 1.59445 1.60837 1.61600 1.62817 1.63498 1.63930 1.65436 1.67981 1.69278 1.71419 1.73286 1.73917 1.75910 1.80548 1.82350 1.84658 1.89118 1.98169 2.00697 2.01157 2.02311 2.02739 2.03256 2.03731 2.05202 2.05875 2.13110 2.20756 2.23869 2.24848 2.28066 2.30361 2.31785 2.32876 2.34545 2.35793 2.38140 2.39394 2.42198 2.45797 2.57041 2.59044 2.59393 2.61116 2.61799 2.63720 2.69056 2.70376 2.71047 2.72577 2.76122 2.76958 2.80169 2.84716 2.86051 2.91317 3.07063 3.08016 3.08968 3.10108 3.10661 3.11506 3.12385 3.12749 3.14259 3.15033 3.16459 3.17441 3.17587 3.22172 3.22896 3.29164 3.29199 3.30154 3.30684 3.31446 3.32547 3.32738 3.33987 3.46697 3.61493 3.68096 3.68456 3.69779 3.71640 3.72058 3.73306 3.77281 3.79506 3.79915 3.81141 3.81511 3.82844 3.84675 3.87786 3.88379 3.89377 3.89872 3.91192 3.91417 3.92758 3.93975 3.95150 3.95479 3.96877 4.08503 4.23064 4.24955 4.37904 4.63927 4.65444 4.98801 4.99366 4.99941 5.00213 5.00815 5.02860 5.04727 5.09821 5.35380 5.37643 5.38570 5.39434 5.40618 5.41702 5.46763 5.58131 5.62741 5.63563 5.65476 5.65748 5.66492 5.66991 5.74216 5.80783 6.32350 6.33012 6.36081 6.39592 6.41907 6.43329 6.49501 6.62938 6.65058 14.55550 49.87025 49.87820 49.88210 49.89751 49.90904 49.93661 49.94384 49.96651 66.82723 66.83253 66.85593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.980947 -0.447552 -0.397213 -0.405680 -0.920491 0.571629 0.588394 0.419334 0.319155 -0.869631 0.468267 -0.741389 0.319161 0.438091 0.439662 -0.751994 0.346673 -0.651775 0.313539 -0.735438 0.317217 0.421304 -0.646101 0.318476 0.310733 -0.730267 0.413189 0.311757 0.00000 3.1802 7.0208 0.9376 7.7643 -76.5528 -72.1548 -76.8002 4.8679 -4.9008 12.7403 -1.3835 3.0144 -1.6309 4.8679 -4.9008 12.7403 31.1384 64.0416 19.4188 58.1203 5.9581 -44.9550 -19.9172 15.4462 32.2199 -25.9615 -2268.9225 -1211.8971 -727.5668 113.0281 -18.8030 38.7282 122.1411 -42.8556 17.7767 -465.4195 -417.3113 -337.3647 21.9575 -51.8643 48.2186 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-213 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF94 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5546697 RMSD=5.741e-09 Dipole=-2.7730779,0.9486879,-0.8609453 Quadrupole=9.2682297,-1.1421327,-8.1260969,-0.4220688,-3.927355,-5.25821 PG=C01 [X(B1F3H16O8)] 0 1.4462118476 -0.3790348951 0.9518706953 0 0.6645893543 -1.54769082 1.054446971 0 0.9357764052 0.6002715742 1.8404378469 0 2.7792045918 -0.6420648815 1.2696776149 0 1.3644994794 0.1056411999 -0.4509801334 0 1.6166442232 1.0919835766 -0.5743554367 0 0.4555463025 -0.0547196378 -0.9543475668 0 -2.2457868886 1.4161379483 0.5189838565 0 -0.8788184363 0.7947781178 2.0938767534 0 -0.7606438315 -0.1697045735 -1.7329580445 0 -1.1343820539 -1.082928118 -1.7111430584 0 1.9109903921 2.5771656049 -0.8091258861 0 2.3356775615 2.9447587311 -0.0231100101 0 -1.4217876895 0.4236854753 -1.3099939405 0 1.0262226518 3.0196885585 -0.866319615 0 -2.3264904616 1.6530881371 -0.436078792 0 -3.2671373336 1.7829991027 -0.6088668083 0 -1.8316359223 0.9791564785 2.1559523438 0 -2.233214087 0.1327114784 2.3899101038 0 -0.5495165113 3.6969020231 -0.9916532078 0 -0.712981593 3.9928356709 -1.8958942909 0 -1.2187688523 2.9969597968 -0.8234140919 0 0.5629694569 -3.850572711 -0.5416602304 0 0.7729963733 -3.0753094381 0.0050507192 0 1.2909746824 -3.9173064648 -1.1725489706 0 -1.6665127564 -2.7498979035 -1.7541571701 0 -0.9075191016 -3.2140144611 -1.3351545387 0 -2.4081886149 -2.8817033415 -1.1505669828 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4462,-.379,.9519;.6646,-1.5477,1.0544;.9358,.6003,1.8404;2.7792,-.6421,1.2697;1.3645,.1056,-.451;1.6166,1.092,-.5744;.4555,-.0547,-.9543;-2.2458,1.4161,.519;-.8788,.7948,2.0939;-.7606,-.1697,-1.733;-1.1344,-1.0829,-1.7111;1.911,2.5772,-.8091;2.3357,2.9448,-.0231;-1.4218,.4237,-1.31;1.0262,3.0197,-.8663;-2.3265,1.6531,-.4361;-3.2671,1.783,-.6089;-1.8316,.9792,2.156;-2.2332,.1327,2.3899;-.5495,3.6969,-.9917;-.713,3.9928,-1.8959;-1.2188,2.997,-.8234;.563,-3.8506,-.5417;.773,-3.0753,.0051;1.291,-3.9173,-1.1725;-1.6665,-2.7499,-1.7542;-.9075,-3.214,-1.3352;-2.4082,-2.8817,-1.1506; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF94 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 917.1225585606 28 28 28 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) -0.0270506013 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409685 0.000000 1.417440 2.303273 0.000000 1.395369 2.310429 2.295081 0.000000 1.486465 2.343009 2.383078 2.349706 0.000000 2.126572 3.244578 2.556675 2.785485 1.025509 0.000000 2.172617 2.511557 2.910405 3.269656 1.051328 1.675551 0.000000 4.128061 4.188233 3.540371 5.481814 3.961363 4.027262 3.410473 0.000000 2.843902 2.991602 1.842503 4.015589 3.461745 3.665396 3.434217 2.176001 0.000000 3.481715 3.420492 4.029871 4.665777 2.497102 2.930139 1.448646 3.129183 3.948273 0.000000 3.774463 3.331785 4.442122 4.939212 3.040578 3.686553 2.039074 3.529025 4.250796 0.986982 0.000000 3.472211 4.694769 3.446642 3.929207 2.556434 1.532163 3.011018 4.515602 4.403108 3.941623 4.846051 0.000000 3.576219 4.912817 3.305927 3.838401 3.030981 2.062439 3.660460 4.860079 4.408745 4.712820 5.577906 0.966077 0.000000 3.739761 3.718854 3.938846 5.043696 2.932994 3.196851 1.969705 2.238101 3.466823 0.983932 1.585373 3.999469 4.704299 0.000000 3.877309 4.968005 3.631569 4.587360 2.962872 2.037127 3.128163 3.898267 4.164393 3.757151 4.713110 0.990915 1.559259 3.595669 0.000000 4.504355 4.627441 4.115013 5.851962 4.002277 3.985257 3.305289 0.987321 3.038606 2.730631 3.245412 4.353083 4.855385 1.758876 3.646010 0.000000 5.415344 5.414664 5.006238 6.779979 4.928541 4.932547 4.165926 1.565181 3.739715 3.370333 3.738609 5.242500 5.751898 2.396795 4.475335 0.965168 0.000000 3.746836 3.718792 2.810992 4.967262 4.215971 4.399767 3.996757 1.744173 0.972476 4.194107 4.437655 5.035134 5.096902 3.534021 4.633061 2.723544 3.217305 0.000000 3.983468 3.606172 3.250082 5.194183 4.584205 4.952624 4.295186 2.268856 1.536345 4.388389 4.416316 5.777856 5.882605 3.798996 5.437058 3.210367 3.575627 0.965645 0.000000 4.936950 5.759022 4.451512 5.917824 4.105233 3.413501 3.884097 3.218888 4.248677 3.942684 4.868933 2.709469 3.134986 3.402373 1.719675 2.764683 3.345895 4.351711 5.193579 0.000000 5.646692 6.426480 5.309244 6.610485 4.638317 3.948236 4.316790 3.849740 5.115989 4.166001 5.096576 3.173392 3.728285 3.685718 2.243183 3.195135 3.614350 5.172148 5.964879 0.965375 0.000000 4.653074 5.265667 4.181182 5.797183 3.895087 3.424986 3.483278 2.314259 3.670934 3.326396 4.176203 3.157820 3.643803 2.626731 2.245516 1.784115 2.390721 3.650173 4.422496 0.982915 1.548484 0.000000 3.881021 2.803774 5.061955 4.299670 4.037611 5.053728 3.819732 6.062369 5.532097 4.089001 3.450877 6.573014 7.041869 4.774817 6.893511 6.216945 6.812589 6.028062 5.681487 7.642283 8.061083 7.081149 0.000000 2.935913 1.856503 4.111574 3.397769 3.267459 4.291129 3.185150 5.436017 4.697794 3.716889 3.248538 5.823091 6.219645 4.334672 6.162176 5.670904 6.348444 5.277232 5.001625 6.971751 7.468628 6.444062 0.971616 0.000000 4.129966 3.311638 5.441761 4.348161 4.087808 5.055382 3.957920 6.619335 6.130357 4.309027 3.769103 6.534115 7.035663 5.120760 6.948796 6.682645 7.320356 6.693651 6.443110 7.835579 8.192034 7.363952 0.965643 1.537531 0.000000 4.757377 3.842863 5.560275 5.775027 4.363417 5.189519 3.522331 4.781065 5.290799 2.734675 1.750372 6.486079 7.172389 3.213845 6.428624 4.643187 4.941745 5.405744 5.079752 6.587133 6.811297 5.838932 2.766265 3.025212 3.232312 0.000000 4.336778 3.310341 5.294422 5.195383 4.118731 5.048944 3.461807 5.164020 5.275367 3.073702 2.175859 6.462079 7.083098 3.673958 6.543563 5.148835 5.573638 5.533941 5.180169 6.928703 7.231249 6.239788 1.788065 2.153955 2.313965 0.983381 0.000000 5.053711 4.010441 5.679116 6.146756 4.862800 5.685199 4.028811 4.613590 5.136332 3.226224 2.274296 6.969300 7.597571 3.453114 6.833916 4.591460 4.773959 5.115830 4.653202 6.837980 7.119588 6.006699 3.183906 3.390114 3.841454 0.965286 1.548067 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5735,-1.5825,.3132;-1.6428,-.8139,.8163;.4693,-1.6112,1.2729;-.9844,-2.8872,.0377;-.1004,-.9433,-.9426;.8487,-1.2116,-1.2237;-.1612,.1051,-.9915;1.6298,1.7307,1.4129;.8749,-.1192,2.275;-.145,1.5441,-1.1575;-1.0087,1.9583,-.9196;2.2869,-1.5179,-1.654;2.613,-2.2774,-1.154;.526,1.8918,-.5274;2.8278,-.7454,-1.3494;1.8624,2.1974,.5745;2.0978,3.101,.8187;1.1687,.6872,2.7323;.3773,1.027,3.1689;3.6805,.6513,-.8212;3.9819,1.164,-1.5816;3.0646,1.2447,-.3367;-3.9386,.2013,-.4326;-3.1859,-.3017,-.0799;-4.0968,-.1668,-1.3112;-2.6036,2.6165,-.6248;-3.1468,1.8004,-.5482;-2.6413,3.0283,.2475; 0.5748736 0.4195872 0.3396068 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= 360 RedAO= T EigKep= 1.81D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.554669690253 -936.554669690 1 9.335114017884e+02 -4.054777140298e+03 1.267602599125e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.8258 158.43 0.0297 0.000 56 57 0.65011 56 58 -0.17189 -936.267077641 2 Singlet-A 7.8748 157.44 0.0259 0.000 54 57 0.29329 55 57 0.58543 55 58 0.13552 56 58 0.11048 3 Singlet-A 7.9355 156.24 0.0341 0.000 51 57 0.16411 54 57 0.55279 54 58 0.11317 54 59 0.10898 55 57 -0.28020 55 58 -0.11166 4 Singlet-A 7.9671 155.62 0.0932 0.000 52 57 -0.12119 53 57 0.60960 53 58 -0.27774 5 Singlet-A 8.0313 154.38 0.0659 0.000 52 57 0.66038 53 57 0.15035 6 Singlet-A 8.0790 153.46 0.0552 0.000 50 59 0.11327 51 57 0.63614 51 58 0.15656 54 57 -0.15591 7 Singlet-A 8.1767 151.63 0.0867 0.000 50 57 0.65118 50 58 0.13119 51 59 0.13442 8 Singlet-A 8.5682 144.70 0.0080 0.000 53 57 -0.12220 56 57 0.21373 56 58 0.61926 9 Singlet-A 8.6593 143.18 0.0188 0.000 55 57 -0.23740 55 58 0.58383 55 60 -0.17361 55 61 0.10506 10 Singlet-A 8.6968 142.56 0.0175 0.000 52 57 -0.11002 53 57 0.27927 53 58 0.55045 53 59 0.10615 56 59 -0.19621 11 Singlet-A 8.7639 141.47 0.0066 0.000 49 57 0.11656 50 57 0.11970 51 57 -0.12364 51 58 0.20549 51 59 -0.10020 52 58 0.57629 53 58 0.13130 56 59 0.10761 12 Singlet-A 8.7773 141.26 0.0071 0.000 51 57 0.10001 51 58 -0.22618 53 58 0.13559 54 57 -0.10883 54 58 0.28754 55 59 0.12736 56 59 0.47107 13 Singlet-A 8.8048 140.81 0.0103 0.000 51 58 -0.12072 52 58 0.18620 53 58 -0.12445 54 57 -0.11650 54 58 0.43969 55 59 0.14387 56 59 -0.38696 14 Singlet-A 8.8276 140.45 0.0208 0.000 50 58 -0.23292 51 57 -0.10669 51 58 0.31502 51 59 -0.11067 52 58 -0.25779 52 59 -0.11141 54 57 -0.11847 54 58 0.13186 54 59 0.24897 55 59 0.28911 56 59 0.10509 15 Singlet-A 8.8352 140.33 0.0037 0.000 51 58 -0.18657 52 58 0.12716 54 58 -0.35197 55 59 0.49750 16 Singlet-A 8.8880 139.50 0.0071 0.000 51 58 -0.13166 51 59 0.15648 54 57 -0.11723 54 58 -0.14205 54 59 0.51051 54 60 0.17238 55 59 -0.26656 17 Singlet-A 8.9283 138.87 0.0118 0.000 49 57 -0.20338 51 58 0.10574 51 59 -0.12183 52 59 0.55330 53 59 0.22759 54 59 0.15020 18 Singlet-A 8.9575 138.41 0.0256 0.000 50 57 -0.15924 50 58 0.35092 51 58 0.35863 51 59 0.32179 54 60 0.19644 19 Singlet-A 8.9889 137.93 0.0086 0.000 52 59 -0.22217 53 58 -0.10593 53 59 0.43894 56 60 -0.41153 20 Singlet-A 9.0025 137.72 0.0009 0.000 49 57 0.11832 50 58 -0.13486 51 59 0.11096 53 59 0.42003 54 59 -0.12599 55 58 0.14160 55 60 0.22713 56 60 0.37126 PT5056.300S Fri May 5 11:27:12 2023 -24.65769 -24.65511 -24.64817 -19.15998 -19.13444 -19.13391 -19.13333 -19.13259 -19.12685 -19.12573 -19.12556 -6.87218 -1.21138 -1.16925 -1.16406 -1.06140 -1.03055 -1.02590 -1.02381 -1.01837 -1.01202 -1.00648 -1.00223 -0.59707 -0.57873 -0.55235 -0.54889 -0.54314 -0.54074 -0.53839 -0.53369 -0.53124 -0.52551 -0.51262 -0.50011 -0.44403 -0.43590 -0.43381 -0.42834 -0.41768 -0.41690 -0.40548 -0.40295 -0.39875 -0.39353 -0.38546 -0.38107 -0.37742 -0.36898 -0.33708 -0.33367 -0.33113 -0.33031 -0.32944 -0.32557 -0.32320 -0.00650 0.01652 0.02179 0.02920 0.05597 0.06410 0.06765 0.08579 0.09639 0.09933 0.11708 0.12336 0.12396 0.13136 0.13391 0.14293 0.14693 0.15307 0.15827 0.16310 0.16545 0.17419 0.17918 0.18308 0.18617 0.18826 0.19474 0.20514 0.21254 0.21814 0.22667 0.23065 0.23644 0.24015 0.24494 0.25229 0.25601 0.26323 0.26569 0.26681 0.27442 0.27766 0.27880 0.28577 0.28997 0.29401 0.29779 0.30987 0.31187 0.32168 0.32732 0.33268 0.34110 0.34684 0.35700 0.36957 0.37738 0.38645 0.39760 0.40326 0.41970 0.42663 0.44884 0.45920 0.46960 0.48869 0.49160 0.50638 0.51428 0.52136 0.52702 0.53750 0.54772 0.55995 0.57730 0.58537 0.58991 0.59880 0.61376 0.62040 0.63639 0.64868 0.65356 0.66529 0.67676 0.69130 0.72591 0.78198 0.93036 0.94707 0.95953 0.96108 0.96737 0.97468 0.98068 0.99950 1.00282 1.01191 1.01961 1.02666 1.03502 1.04294 1.04597 1.07054 1.08018 1.08927 1.09626 1.10160 1.10724 1.12144 1.12515 1.12846 1.14763 1.17163 1.23448 1.24092 1.24611 1.26553 1.27340 1.27900 1.29449 1.30092 1.31436 1.32636 1.32803 1.33328 1.34304 1.35045 1.35695 1.36971 1.38028 1.38496 1.39014 1.39929 1.40862 1.41214 1.43105 1.44085 1.44287 1.45803 1.46821 1.47050 1.48717 1.49091 1.51666 1.53767 1.54716 1.58587 1.59445 1.60837 1.61600 1.62817 1.63498 1.63930 1.65436 1.67981 1.69278 1.71419 1.73286 1.73917 1.75910 1.80548 1.82350 1.84658 1.89118 1.98169 2.00697 2.01157 2.02311 2.02739 2.03256 2.03731 2.05202 2.05875 2.13110 2.20756 2.23869 2.24848 2.28066 2.30361 2.31785 2.32876 2.34545 2.35793 2.38140 2.39394 2.42198 2.45797 2.57041 2.59044 2.59393 2.61116 2.61799 2.63720 2.69056 2.70376 2.71047 2.72577 2.76122 2.76958 2.80169 2.84716 2.86051 2.91317 3.07063 3.08016 3.08968 3.10108 3.10661 3.11506 3.12385 3.12749 3.14259 3.15033 3.16459 3.17441 3.17587 3.22172 3.22896 3.29164 3.29199 3.30154 3.30684 3.31446 3.32547 3.32738 3.33987 3.46697 3.61493 3.68096 3.68456 3.69779 3.71640 3.72058 3.73306 3.77281 3.79506 3.79915 3.81141 3.81511 3.82844 3.84675 3.87786 3.88379 3.89377 3.89872 3.91192 3.91417 3.92758 3.93975 3.95150 3.95479 3.96877 4.08503 4.23064 4.24955 4.37904 4.63927 4.65444 4.98801 4.99366 4.99941 5.00213 5.00815 5.02860 5.04727 5.09821 5.35380 5.37643 5.38570 5.39434 5.40618 5.41702 5.46763 5.58131 5.62741 5.63563 5.65476 5.65748 5.66492 5.66991 5.74216 5.80783 6.32350 6.33012 6.36081 6.39592 6.41907 6.43329 6.49501 6.62938 6.65058 14.55550 49.87025 49.87820 49.88210 49.89751 49.90904 49.93661 49.94384 49.96651 66.82723 66.83253 66.85593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.980947 -0.447552 -0.397213 -0.405680 -0.920491 0.571629 0.588394 0.419334 0.319155 -0.869631 0.468267 -0.741389 0.319161 0.438091 0.439662 -0.751994 0.346673 -0.651775 0.313539 -0.735438 0.317217 0.421304 -0.646101 0.318476 0.310733 -0.730267 0.413189 0.311757 -0.00000 3.1802 7.0208 0.9376 7.7643 -76.5528 -72.1548 -76.8002 4.8679 -4.9008 12.7403 -1.3835 3.0144 -1.6309 4.8679 -4.9008 12.7403 31.1384 64.0416 19.4188 58.1203 5.9581 -44.9550 -19.9172 15.4462 32.2199 -25.9615 -2268.9225 -1211.8971 -727.5668 113.0281 -18.8030 38.7282 122.1411 -42.8556 17.7767 -465.4195 -417.3113 -337.3647 21.9575 -51.8643 48.2186 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-213 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF94 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5546697 RMSD=5.741e-09 PG=C01 [X(B1F3H16O8)] 0 1.4462118476 -0.3790348951 0.9518706953 0 0.6645893543 -1.54769082 1.054446971 0 0.9357764052 0.6002715742 1.8404378469 0 2.7792045918 -0.6420648815 1.2696776149 0 1.3644994794 0.1056411999 -0.4509801334 0 1.6166442232 1.0919835766 -0.5743554367 0 0.4555463025 -0.0547196378 -0.9543475668 0 -2.2457868886 1.4161379483 0.5189838565 0 -0.8788184363 0.7947781178 2.0938767534 0 -0.7606438315 -0.1697045735 -1.7329580445 0 -1.1343820539 -1.082928118 -1.7111430584 0 1.9109903921 2.5771656049 -0.8091258861 0 2.3356775615 2.9447587311 -0.0231100101 0 -1.4217876895 0.4236854753 -1.3099939405 0 1.0262226518 3.0196885585 -0.866319615 0 -2.3264904616 1.6530881371 -0.436078792 0 -3.2671373336 1.7829991027 -0.6088668083 0 -1.8316359223 0.9791564785 2.1559523438 0 -2.233214087 0.1327114784 2.3899101038 0 -0.5495165113 3.6969020231 -0.9916532078 0 -0.712981593 3.9928356709 -1.8958942909 0 -1.2187688523 2.9969597968 -0.8234140919 0 0.5629694569 -3.850572711 -0.5416602304 0 0.7729963733 -3.0753094381 0.0050507192 0 1.2909746824 -3.9173064648 -1.1725489706 0 -1.6665127564 -2.7498979035 -1.7541571701 0 -0.9075191016 -3.2140144611 -1.3351545387 0 -2.4081886149 -2.8817033415 -1.1505669828 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4462,-.379,.9519;.6646,-1.5477,1.0544;.9358,.6003,1.8404;2.7792,-.6421,1.2697;1.3645,.1056,-.451;1.6166,1.092,-.5744;.4555,-.0547,-.9543;-2.2458,1.4161,.519;-.8788,.7948,2.0939;-.7606,-.1697,-1.733;-1.1344,-1.0829,-1.7111;1.911,2.5772,-.8091;2.3357,2.9448,-.0231;-1.4218,.4237,-1.31;1.0262,3.0197,-.8663;-2.3265,1.6531,-.4361;-3.2671,1.783,-.6089;-1.8316,.9792,2.156;-2.2332,.1327,2.3899;-.5495,3.6969,-.9917;-.713,3.9928,-1.8959;-1.2188,2.997,-.8234;.563,-3.8506,-.5417;.773,-3.0753,.0051;1.291,-3.9173,-1.1725;-1.6665,-2.7499,-1.7542;-.9075,-3.214,-1.3352;-2.4082,-2.8817,-1.1506; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF94 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 917.1225585606 28 28 28 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) -0.0270506013 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409685 0.000000 1.417440 2.303273 0.000000 1.395369 2.310429 2.295081 0.000000 1.486465 2.343009 2.383078 2.349706 0.000000 2.126572 3.244578 2.556675 2.785485 1.025509 0.000000 2.172617 2.511557 2.910405 3.269656 1.051328 1.675551 0.000000 4.128061 4.188233 3.540371 5.481814 3.961363 4.027262 3.410473 0.000000 2.843902 2.991602 1.842503 4.015589 3.461745 3.665396 3.434217 2.176001 0.000000 3.481715 3.420492 4.029871 4.665777 2.497102 2.930139 1.448646 3.129183 3.948273 0.000000 3.774463 3.331785 4.442122 4.939212 3.040578 3.686553 2.039074 3.529025 4.250796 0.986982 0.000000 3.472211 4.694769 3.446642 3.929207 2.556434 1.532163 3.011018 4.515602 4.403108 3.941623 4.846051 0.000000 3.576219 4.912817 3.305927 3.838401 3.030981 2.062439 3.660460 4.860079 4.408745 4.712820 5.577906 0.966077 0.000000 3.739761 3.718854 3.938846 5.043696 2.932994 3.196851 1.969705 2.238101 3.466823 0.983932 1.585373 3.999469 4.704299 0.000000 3.877309 4.968005 3.631569 4.587360 2.962872 2.037127 3.128163 3.898267 4.164393 3.757151 4.713110 0.990915 1.559259 3.595669 0.000000 4.504355 4.627441 4.115013 5.851962 4.002277 3.985257 3.305289 0.987321 3.038606 2.730631 3.245412 4.353083 4.855385 1.758876 3.646010 0.000000 5.415344 5.414664 5.006238 6.779979 4.928541 4.932547 4.165926 1.565181 3.739715 3.370333 3.738609 5.242500 5.751898 2.396795 4.475335 0.965168 0.000000 3.746836 3.718792 2.810992 4.967262 4.215971 4.399767 3.996757 1.744173 0.972476 4.194107 4.437655 5.035134 5.096902 3.534021 4.633061 2.723544 3.217305 0.000000 3.983468 3.606172 3.250082 5.194183 4.584205 4.952624 4.295186 2.268856 1.536345 4.388389 4.416316 5.777856 5.882605 3.798996 5.437058 3.210367 3.575627 0.965645 0.000000 4.936950 5.759022 4.451512 5.917824 4.105233 3.413501 3.884097 3.218888 4.248677 3.942684 4.868933 2.709469 3.134986 3.402373 1.719675 2.764683 3.345895 4.351711 5.193579 0.000000 5.646692 6.426480 5.309244 6.610485 4.638317 3.948236 4.316790 3.849740 5.115989 4.166001 5.096576 3.173392 3.728285 3.685718 2.243183 3.195135 3.614350 5.172148 5.964879 0.965375 0.000000 4.653074 5.265667 4.181182 5.797183 3.895087 3.424986 3.483278 2.314259 3.670934 3.326396 4.176203 3.157820 3.643803 2.626731 2.245516 1.784115 2.390721 3.650173 4.422496 0.982915 1.548484 0.000000 3.881021 2.803774 5.061955 4.299670 4.037611 5.053728 3.819732 6.062369 5.532097 4.089001 3.450877 6.573014 7.041869 4.774817 6.893511 6.216945 6.812589 6.028062 5.681487 7.642283 8.061083 7.081149 0.000000 2.935913 1.856503 4.111574 3.397769 3.267459 4.291129 3.185150 5.436017 4.697794 3.716889 3.248538 5.823091 6.219645 4.334672 6.162176 5.670904 6.348444 5.277232 5.001625 6.971751 7.468628 6.444062 0.971616 0.000000 4.129966 3.311638 5.441761 4.348161 4.087808 5.055382 3.957920 6.619335 6.130357 4.309027 3.769103 6.534115 7.035663 5.120760 6.948796 6.682645 7.320356 6.693651 6.443110 7.835579 8.192034 7.363952 0.965643 1.537531 0.000000 4.757377 3.842863 5.560275 5.775027 4.363417 5.189519 3.522331 4.781065 5.290799 2.734675 1.750372 6.486079 7.172389 3.213845 6.428624 4.643187 4.941745 5.405744 5.079752 6.587133 6.811297 5.838932 2.766265 3.025212 3.232312 0.000000 4.336778 3.310341 5.294422 5.195383 4.118731 5.048944 3.461807 5.164020 5.275367 3.073702 2.175859 6.462079 7.083098 3.673958 6.543563 5.148835 5.573638 5.533941 5.180169 6.928703 7.231249 6.239788 1.788065 2.153955 2.313965 0.983381 0.000000 5.053711 4.010441 5.679116 6.146756 4.862800 5.685199 4.028811 4.613590 5.136332 3.226224 2.274296 6.969300 7.597571 3.453114 6.833916 4.591460 4.773959 5.115830 4.653202 6.837980 7.119588 6.006699 3.183906 3.390114 3.841454 0.965286 1.548067 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5735,-1.5825,.3132;-1.6428,-.8139,.8163;.4693,-1.6112,1.2729;-.9844,-2.8872,.0377;-.1004,-.9433,-.9426;.8487,-1.2116,-1.2237;-.1612,.1051,-.9915;1.6298,1.7307,1.4129;.8749,-.1192,2.275;-.145,1.5441,-1.1575;-1.0087,1.9583,-.9196;2.2869,-1.5179,-1.654;2.613,-2.2774,-1.154;.526,1.8918,-.5274;2.8278,-.7454,-1.3494;1.8624,2.1974,.5745;2.0978,3.101,.8187;1.1687,.6872,2.7323;.3773,1.027,3.1689;3.6805,.6513,-.8212;3.9819,1.164,-1.5816;3.0646,1.2447,-.3367;-3.9386,.2013,-.4326;-3.1859,-.3017,-.0799;-4.0968,-.1668,-1.3112;-2.6036,2.6165,-.6248;-3.1468,1.8004,-.5482;-2.6413,3.0283,.2475; 0.5748736 0.4195872 0.3396068 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= 612 RedAO= T EigKep= 4.71D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.560929634198 -936.598264621906 -0.037334987708 -936.598433743709 -0.000169121803 -936.598591066677 -0.000157322968 -936.598601173967 -0.000010107290 -936.598602074624 -0.000000900657 -936.598602110012 -0.000000035388 -936.598602120961 -0.000000010949 -936.598602120984 -0.000000000023 -936.598602121071 -0.000000000087 -936.598602121 10 9.333908607192e+02 -4.055060331524e+03 1.267962398989e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2414S Fri May 5 11:32:15 2023 -24.65562 -24.65307 -24.64621 -19.15793 -19.13407 -19.13364 -19.13303 -19.13231 -19.12668 -19.12539 -19.12529 -6.86161 -1.20743 -1.16608 -1.16083 -1.05916 -1.02958 -1.02480 -1.02264 -1.01722 -1.01084 -1.00543 -1.00109 -0.59360 -0.57646 -0.55001 -0.54773 -0.54170 -0.53954 -0.53721 -0.53268 -0.53000 -0.52335 -0.50961 -0.49739 -0.44317 -0.43575 -0.43279 -0.42712 -0.41708 -0.41653 -0.40512 -0.40244 -0.39813 -0.39329 -0.38533 -0.38072 -0.37688 -0.36850 -0.33714 -0.33375 -0.33107 -0.33050 -0.32966 -0.32578 -0.32344 -0.00697 0.01589 0.02107 0.02819 0.05436 0.06232 0.06600 0.08320 0.09412 0.09715 0.11544 0.12041 0.12150 0.13000 0.13252 0.14018 0.14483 0.15124 0.15591 0.15986 0.16195 0.17211 0.17759 0.18037 0.18299 0.18652 0.19237 0.20163 0.20800 0.21462 0.22188 0.22724 0.22950 0.23348 0.23537 0.24295 0.24911 0.25728 0.25934 0.26288 0.26534 0.26945 0.27269 0.27945 0.28287 0.28584 0.29266 0.30080 0.30300 0.31359 0.31742 0.32288 0.33281 0.33640 0.34835 0.35986 0.36860 0.37508 0.38262 0.38920 0.39810 0.41671 0.42714 0.43172 0.43612 0.45141 0.45763 0.46454 0.47690 0.48102 0.49190 0.49633 0.50722 0.51356 0.51864 0.52609 0.53472 0.54444 0.55566 0.55976 0.57362 0.58685 0.59027 0.59571 0.60388 0.61219 0.61565 0.62884 0.63704 0.64377 0.64872 0.65451 0.66435 0.67654 0.69465 0.69884 0.71052 0.71941 0.72613 0.74183 0.74568 0.75424 0.76888 0.78661 0.79092 0.79791 0.80720 0.81980 0.82353 0.82681 0.84240 0.84881 0.85575 0.86397 0.87661 0.88320 0.89825 0.89982 0.90951 0.91782 0.93228 0.93603 0.94390 0.94900 0.95495 0.96716 0.97078 0.97779 0.98138 0.99256 1.00328 1.00954 1.01324 1.02575 1.03141 1.03800 1.04446 1.05018 1.05375 1.05744 1.06400 1.06899 1.08171 1.08936 1.09589 1.10666 1.11542 1.12635 1.13384 1.14166 1.14275 1.15363 1.15780 1.17155 1.17718 1.18719 1.19756 1.21632 1.22855 1.23580 1.24242 1.24472 1.24668 1.24885 1.26596 1.27744 1.28272 1.28572 1.29230 1.29835 1.31055 1.32206 1.32543 1.34571 1.35185 1.35428 1.35670 1.37233 1.37720 1.38907 1.39806 1.40355 1.41139 1.41662 1.43211 1.44257 1.44649 1.45877 1.46641 1.48174 1.49542 1.51043 1.52764 1.53940 1.54810 1.55787 1.56205 1.56713 1.57842 1.59000 1.59440 1.60379 1.61390 1.62201 1.63803 1.64453 1.65792 1.66482 1.66886 1.69137 1.69845 1.71987 1.73066 1.74534 1.76502 1.79148 1.80035 1.81101 1.82449 1.84369 1.84843 1.86932 1.88536 1.90379 1.95040 1.96421 2.00349 2.03185 2.05570 2.06166 2.11911 2.12355 2.17944 2.19085 2.20226 2.22706 2.24756 2.26933 2.27526 2.31123 2.32600 2.33344 2.34922 2.38440 2.39951 2.53965 2.59088 2.62139 2.64270 2.68740 2.69868 2.71352 2.73111 2.74306 2.76812 2.77713 2.79163 2.79625 2.81406 2.82369 2.84770 2.84991 2.87126 2.88653 2.95470 2.97508 2.99066 3.06592 3.08081 3.13072 3.15073 3.15249 3.16023 3.17038 3.18524 3.19867 3.21695 3.23225 3.25010 3.27365 3.28308 3.29532 3.31167 3.32609 3.33095 3.34800 3.36419 3.38107 3.38767 3.41054 3.41880 3.43292 3.44638 3.44896 3.45418 3.46746 3.47422 3.48322 3.50404 3.51554 3.52166 3.52751 3.54603 3.55896 3.58706 3.59660 3.60879 3.63543 3.67780 3.68739 3.74514 3.75759 3.78409 3.80527 3.81835 3.83619 3.88958 3.96301 4.01404 4.02567 4.03122 4.03458 4.04527 4.05761 4.09790 4.12740 4.14191 4.14854 4.16959 4.18479 4.19232 4.20134 4.23158 4.25592 4.26057 4.29104 4.30604 4.31132 4.32156 4.34554 4.41218 4.42041 4.45213 4.61564 4.61858 4.63360 4.64096 4.64417 4.64755 4.65655 4.66588 4.67527 4.69395 4.71041 4.71891 4.72740 4.73034 4.74569 4.75539 4.79652 4.80271 4.83901 4.84957 4.85099 4.85831 4.86042 4.87776 4.89074 4.91524 4.95796 4.98082 4.98724 5.02227 5.03186 5.03633 5.04335 5.04471 5.05436 5.07248 5.09323 5.10542 5.13003 5.13816 5.14530 5.16664 5.17334 5.18086 5.19028 5.20771 5.22754 5.23405 5.26450 5.28649 5.28955 5.29227 5.29831 5.31079 5.31693 5.32902 5.34826 5.35985 5.36846 5.37923 5.39455 5.39540 5.41350 5.41757 5.43855 5.44830 5.46006 5.46468 5.47387 5.48013 5.49408 5.51644 5.55794 5.55997 5.57546 5.58141 5.58205 5.59129 5.60144 5.61764 5.63124 5.63699 5.66623 5.67817 5.70139 5.71055 5.72317 5.73128 5.75328 5.75910 5.77428 5.80117 5.80983 5.82435 5.86358 5.89446 5.91853 5.93220 5.96057 6.08589 6.39352 6.45884 6.48854 6.51957 6.55943 6.56611 6.64026 6.64529 6.64803 6.65748 6.67597 6.71219 6.72490 6.74516 6.78668 6.79873 6.86506 6.89244 6.91703 6.93445 6.93751 6.95132 6.95869 6.96786 6.98688 7.00113 7.00173 7.00753 7.00904 7.02273 7.04659 7.06369 7.07502 7.10111 7.14448 7.15906 7.17023 7.22712 7.35843 7.37088 7.40249 7.44014 7.46218 7.65660 8.04452 8.05924 14.36336 14.38119 14.38278 14.38608 14.38833 14.39535 14.39993 14.40263 14.40432 14.42123 14.42656 14.43247 14.43603 14.44245 14.44637 14.44847 14.45024 14.45843 14.46720 14.47433 14.48672 14.50122 14.51691 14.58686 14.66121 14.66593 14.67184 14.67429 14.68176 14.68458 14.70609 14.75980 14.93770 15.03736 15.04270 15.05267 15.06349 15.06684 15.07746 15.08012 16.00316 19.33864 19.34102 19.35710 19.36664 19.37531 19.38306 19.38829 19.41378 19.44119 19.45304 19.53150 19.56408 19.58342 19.62482 19.64326 50.00242 50.01333 50.01609 50.02393 50.03215 50.04900 50.07611 50.13691 66.98439 67.05874 67.07629 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.189786 -0.380743 -0.467296 -0.461967 -1.242973 0.708006 0.722227 0.472428 0.396913 -0.989097 0.512788 -0.849465 0.300952 0.480946 0.535631 -0.756671 0.304892 -0.719016 0.292428 -0.799144 0.298182 0.484232 -0.724898 0.406852 0.292908 -0.775851 0.482042 0.285907 -0.00000 3.2280 6.9829 0.7958 7.7340 -75.3368 -71.6449 -75.8554 4.3908 -4.6205 12.4642 -1.0578 2.6341 -1.5763 4.3908 -4.6205 12.4642 29.7339 63.8289 18.4502 56.9289 6.5846 -43.8832 -18.8491 15.5431 30.8333 -24.6678 -2236.4929 -1204.4505 -720.0827 106.6259 -17.4573 35.1707 118.1277 -40.6189 18.8337 -465.0215 -412.9520 -333.8060 20.7943 -49.5800 46.4649 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-213 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF94water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5986021 RMSD=2.470e-09 Dipole=-2.7377597,0.9722721,-0.9043415 Quadrupole=8.8418625,-0.8646374,-7.9772251,-0.2709299,-3.9646802,-4.9164555 PG=C01 [X(B1F3H16O8)] 0 1.4462118476 -0.3790348951 0.9518706953 0 0.6645893543 -1.54769082 1.054446971 0 0.9357764052 0.6002715742 1.8404378469 0 2.7792045918 -0.6420648815 1.2696776149 0 1.3644994794 0.1056411999 -0.4509801334 0 1.6166442232 1.0919835766 -0.5743554367 0 0.4555463025 -0.0547196378 -0.9543475668 0 -2.2457868886 1.4161379483 0.5189838565 0 -0.8788184363 0.7947781178 2.0938767534 0 -0.7606438315 -0.1697045735 -1.7329580445 0 -1.1343820539 -1.082928118 -1.7111430584 0 1.9109903921 2.5771656049 -0.8091258861 0 2.3356775615 2.9447587311 -0.0231100101 0 -1.4217876895 0.4236854753 -1.3099939405 0 1.0262226518 3.0196885585 -0.866319615 0 -2.3264904616 1.6530881371 -0.436078792 0 -3.2671373336 1.7829991027 -0.6088668083 0 -1.8316359223 0.9791564785 2.1559523438 0 -2.233214087 0.1327114784 2.3899101038 0 -0.5495165113 3.6969020231 -0.9916532078 0 -0.712981593 3.9928356709 -1.8958942909 0 -1.2187688523 2.9969597968 -0.8234140919 0 0.5629694569 -3.850572711 -0.5416602304 0 0.7729963733 -3.0753094381 0.0050507192 0 1.2909746824 -3.9173064648 -1.1725489706 0 -1.6665127564 -2.7498979035 -1.7541571701 0 -0.9075191016 -3.2140144611 -1.3351545387 0 -2.4081886149 -2.8817033415 -1.1505669828