Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF99 water EM64L-G16RevC.01 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4292,.8186,.3258;1.0071,1.9831,-.153;1.3966,-.0519,.8142;-.482,1.1263,1.3444;-.3394,.1813,-.7903;-.6253,-.812,-.6193;.0954,.2589,-1.7269;3.3603,.1129,-1.5365;-3.1012,.3521,3.1225;-2.6919,-1.5409,2.1015;.7454,.3866,-3.0492;.4579,1.2225,-3.434;-1.0013,-2.1809,-.3788;-1.7067,-2.2181,.3264;1.7001,.519,-2.8298;-.232,-2.6134,.0093;-2.3215,-.2122,3.1498;-1.668,.2591,2.6174;3.2998,.7519,-2.2554;3.2485,1.6007,-1.8025;-2.8687,-2.2811,1.4772;-2.6798,-3.0774,1.9839; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237500/Gau-6598.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237500/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF9 #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 6Agua-BF3 CONF99 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 10 11 11 13 13 14 15 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 14 16 21 19 18 20 22 1.3854 1.39 1.4009 1.4975 1.0477 1.0356 1.4399 1.4789 0.9637 0.9628 1.7325 0.9843 0.9641 0.9884 0.9981 0.9642 1.6366 1.7156 0.9658 0.9635 0.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 10 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 18 15 20 20 14 22 22 110.9482 109.7546 108.3149 109.5586 110.6415 107.5514 114.9543 115.2631 109.4658 107.4989 103.7499 105.0974 109.7571 106.5753 105.2387 105.022 104.2583 100.6812 102.6074 103.6972 103.1389 106.8353 104.65 105.2315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 13 11 5 5 17 13 11 6 7 10 14 15 6 7 10 14 15 13 11 21 21 19 13 11 21 21 19 9 2 1 4 1 9 2 1 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.6769 177.2827 180.175 173.274 180.6866 179.3999 179.9047 179.789 179.4219 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 14 22 14 22 165.8512 37.0936 44.0396 -84.718 -75.5872 155.6552 -87.1776 23.5824 141.6618 -107.5782 70.1574 -43.2243 -158.5469 88.0714 41.292 -65.3983 152.8158 46.1255 -33.0456 -143.9622 81.3752 -29.5414 119.8399 -129.246 12.0015 122.9156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 653.0967256109 22 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= 292 RedAO= T EigKep= 2.53D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 74 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00092 0.00132 0.00433 0.00531 0.00658 0.00985 0.01112 0.01333 0.01598 0.01881 0.02392 0.02609 0.02954 0.03243 0.03405 0.04038 0.04387 0.04680 0.05075 0.05748 0.06073 0.06256 0.06546 0.07595 0.07970 0.08385 0.08805 0.09782 0.10422 0.11004 0.11763 0.11795 0.12431 0.12751 0.13450 0.14349 0.16508 0.19028 0.20990 0.25426 0.26742 0.29435 0.39429 0.40226 0.43925 0.44457 0.45913 0.48426 0.50002 0.51388 0.54471 0.54668 0.54806 0.54932 0.55475 0.57167 0.59776 0.72651 2.57191 -3.35612414e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.63276 2.67248 2.66021 2.82629 1.95176 1.93568 2.84553 2.91563 1.83534 1.82482 3.35164 1.85988 1.82591 1.86454 1.87451 1.82554 3.23440 3.35112 1.83601 1.82510 1.82400 1.92345 1.93955 1.88722 1.90616 1.92533 1.88172 2.01327 1.97729 1.89553 1.91143 1.75782 1.84393 1.96809 1.90313 1.84396 1.94168 1.83163 1.75364 1.70890 1.83137 1.94211 1.86643 1.84012 1.92030 3.19519 3.10649 3.02499 3.13755 2.93396 3.12905 3.06178 3.17039 3.10081 3.02497 3.07557 0.87577 0.97105 -1.22875 -1.10905 2.97433 -1.36684 0.56063 2.68446 -1.67126 0.55565 -1.49744 2.79960 0.74651 -0.09212 -1.97858 1.86240 -0.02405 -0.44331 -2.44153 1.64766 -0.35056 2.42590 -1.81950 0.50899 2.54678 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 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00018 -0.00028 -0.00008 0.00059 -0.00050 0.00028 0.00172 -0.00112 -0.00003 0.00000 0.00070 0.00000 0.00000 0.00009 -0.00016 -0.00001 0.00052 -0.00131 0.00001 -0.00005 0.00001 0.00018 0.00025 -0.00026 -0.00005 -0.00003 -0.00009 -0.00058 -0.00050 -0.00034 0.00029 0.00004 0.00012 -0.00012 -0.00026 -0.00005 -0.00278 -0.00003 -0.00006 0.00149 0.00003 0.00088 -0.00108 0.00003 0.00218 -0.00000 0.00057 0.00033 0.00047 -0.00095 0.00030 0.00022 0.00015 0.00057 0.00028 -0.00217 -0.00072 -0.00220 -0.00076 -0.00207 -0.00063 0.00161 0.00194 0.00296 0.00329 0.00526 0.00563 0.00359 0.00396 -0.00110 -0.00191 -0.00101 -0.00182 -0.00270 -0.00314 -0.00327 -0.00371 -0.00184 0.00026 -0.00094 0.00116 0.00020 0.00030 0.00009 -0.00061 0.00049 -0.00030 -0.00172 0.00119 0.00003 -0.00000 -0.00069 -0.00000 -0.00000 -0.00009 0.00016 0.00001 -0.00050 0.00123 0.00000 0.00006 -0.00001 -0.00018 -0.00025 0.00025 0.00005 0.00004 0.00010 0.00057 0.00046 0.00038 -0.00040 0.00003 -0.00011 0.00022 0.00033 0.00007 0.00310 0.00002 0.00002 -0.00134 -0.00004 -0.00114 0.00083 -0.00004 -0.00225 0.00001 -0.00067 -0.00027 -0.00046 0.00093 -0.00029 -0.00022 -0.00023 -0.00061 -0.00030 0.00199 0.00054 0.00203 0.00058 0.00189 0.00044 -0.00155 -0.00188 -0.00288 -0.00321 -0.00481 -0.00531 -0.00320 -0.00369 0.00114 0.00195 0.00096 0.00177 0.00252 0.00315 0.00326 0.00388 0.00178 -0.00055 0.00079 -0.00153 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00008 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00004 -0.00011 0.00007 0.00001 0.00011 0.00007 0.00001 0.00033 -0.00000 -0.00004 0.00015 -0.00001 -0.00025 -0.00026 -0.00001 -0.00007 0.00001 -0.00010 0.00007 0.00001 -0.00002 0.00002 0.00000 -0.00007 -0.00003 -0.00002 -0.00018 -0.00018 -0.00017 -0.00018 -0.00018 -0.00018 0.00006 0.00006 0.00008 0.00008 0.00045 0.00032 0.00040 0.00027 0.00005 0.00004 -0.00005 -0.00005 -0.00018 0.00001 -0.00001 0.00017 -0.00006 -0.00029 -0.00015 -0.00038 2.63277 2.67249 2.66021 2.82627 1.95175 1.93566 2.84553 2.91569 1.83534 1.82482 3.35164 1.85989 1.82591 1.86454 1.87451 1.82554 3.23441 3.35104 1.83602 1.82510 1.82400 1.92345 1.93955 1.88722 1.90616 1.92534 1.88173 2.01326 1.97725 1.89557 1.91132 1.75789 1.84394 1.96820 1.90320 1.84397 1.94201 1.83163 1.75360 1.70905 1.83137 1.94186 1.86618 1.84011 1.92023 3.19520 3.10639 3.02506 3.13756 2.93394 3.12907 3.06178 3.17032 3.10077 3.02494 3.07539 0.87559 0.97087 -1.22893 -1.10923 2.97415 -1.36678 0.56068 2.68454 -1.67118 0.55609 -1.49712 2.79999 0.74678 -0.09208 -1.97854 1.86236 -0.02410 -0.44349 -2.44152 1.64765 -0.35039 2.42584 -1.81979 0.50884 2.54640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000839 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.467386e-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 1 1 1 1 5 5 6 7 8 9 10 10 11 11 13 13 14 15 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 14 16 21 19 18 20 22 1.3932 1.4142 1.4077 1.4956 1.0328 1.0243 1.5058 1.5429 0.9712 0.9657 1.7736 0.9842 0.9662 0.9867 0.9919 0.966 1.7116 1.7733 0.9716 0.9658 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 10 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 18 15 20 20 14 22 22 110.2058 111.1283 108.1299 109.2149 110.3132 107.8148 115.352 113.2903 108.6059 109.5168 100.7155 105.6492 112.7633 109.041 105.651 111.2501 104.9449 100.4762 97.9129 104.9301 111.2748 106.9388 105.4311 110.0252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 13 11 5 5 17 13 6 7 10 14 15 6 7 10 14 13 11 21 21 19 13 11 21 21 9 2 1 4 1 9 2 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 183.071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.9887 173.3192 179.7686 168.1037 179.2813 175.4272 181.6502 177.6632 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 14 22 14 176.2171 50.1778 55.6369 -70.4024 -63.5439 170.4168 -78.3142 32.1215 153.8083 -95.756 31.8362 -85.7971 160.4051 42.7718 -5.2783 -113.3643 106.7078 -1.3782 -25.3998 -139.8894 94.404 -20.0856 138.9937 -104.2496 29.1629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0197349266 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4292,.8186,.3258;1.0071,1.9831,-.153;1.3966,-.0519,.8142;-.482,1.1263,1.3445;-.3394,.1813,-.7903;-.6253,-.812,-.6193;.0954,.2589,-1.7269;3.3603,.1129,-1.5365;-3.1012,.3521,3.1225;-2.6919,-1.5409,2.1015;.7454,.3866,-3.0492;.4579,1.2225,-3.434;-1.0013,-2.1809,-.3788;-1.7067,-2.2181,.3264;1.7001,.519,-2.8298;-.232,-2.6134,.0093;-2.3215,-.2122,3.1498;-1.668,.2591,2.6174;3.2998,.7519,-2.2554;3.2485,1.6007,-1.8024;-2.8686,-2.2811,1.4772;-2.6798,-3.0774,1.9839; 0.000000 1.385428 0.000000 1.390020 2.286611 0.000000 1.400927 2.279038 2.280035 0.000000 1.497487 2.337897 2.375330 2.338874 0.000000 2.159589 3.270284 2.592362 2.762890 1.047654 0.000000 2.153723 2.506312 2.871774 3.243332 1.035570 1.700903 0.000000 3.543618 3.308923 3.067374 4.908128 3.774754 4.192990 3.273684 0.000000 4.527998 5.501593 5.071654 3.258994 4.792335 4.635289 5.808943 7.969548 0.000000 4.296758 5.584365 4.537687 3.545591 4.106473 3.493587 5.066134 7.252554 2.189386 0.000000 3.417180 3.317407 3.942308 4.621426 2.514280 3.036428 1.478902 3.033222 7.272352 6.485411 0.000000 3.781558 3.412512 4.533458 4.870966 2.951121 3.638009 1.993484 3.640762 7.510834 6.942636 0.964063 0.000000 3.397065 4.628643 3.421391 3.765238 2.487495 1.439889 2.995503 5.062167 4.804630 3.069143 4.095651 4.800721 0.000000 3.712697 5.024513 3.815917 3.704302 2.978921 2.010260 3.687755 5.880363 4.045845 2.140178 4.918559 5.537524 0.998116 0.000000 3.415094 3.128767 3.700917 4.749182 2.903992 3.473519 1.964441 2.143320 7.649185 6.917465 0.988430 1.550097 4.538155 5.390737 0.000000 3.509418 4.763399 3.140265 3.978769 2.908828 1.948065 3.372223 4.767231 5.168994 3.402794 4.394283 5.200614 0.964156 1.559397 4.648176 0.000000 4.074822 5.177664 4.393802 2.904289 4.428101 4.176480 5.463175 7.372252 0.962816 1.732535 6.942070 7.289069 4.250867 3.517618 7.243214 4.471568 0.000000 3.156375 4.219456 3.569344 1.943986 3.658326 3.565148 4.688573 6.523778 1.522412 2.134153 6.160417 6.485908 3.921112 3.374445 6.409648 4.137092 0.965759 0.000000 3.861003 3.345496 3.700064 5.234596 3.964304 4.530864 3.284906 0.963703 8.369834 7.755039 2.699697 3.112369 5.533784 6.368050 1.715618 5.378423 7.857810 6.976100 0.000000 3.617939 2.809013 3.606574 4.903515 3.988970 4.714541 3.427565 1.515504 8.132184 7.771714 3.048547 3.254567 5.864173 6.608315 2.150147 5.758023 7.670510 6.745875 0.963485 0.000000 4.670098 5.988585 4.858116 4.162250 4.195491 3.403857 5.050114 7.322092 3.113665 0.984324 6.377011 6.889206 2.634678 1.636569 6.874905 3.035978 2.716152 3.032196 7.821830 7.952606 0.000000 5.252976 6.615783 5.209466 4.786454 4.877771 4.016171 5.709887 7.684620 3.638013 1.540982 7.004521 7.595258 3.033679 2.105361 7.435677 3.179015 3.113982 3.543573 8.269845 8.447803 0.962540 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4214,-.9078,-.0277;-1.5167,-1.5996,-.5189;-.4905,-.785,1.3551;.7581,-1.5763,-.3809;-.3874,.4414,-.6765;.2517,1.1351,-.2205;-1.3126,.878,-.837;-3.4079,.1385,1.5671;3.9684,-1.5395,-.9407;3.665,.4201,-.0125;-2.6499,1.4728,-1.0493;-2.975,1.1588,-1.9008;1.123,2.0842,.4223;2.0749,1.824,.272;-3.2166,1.0232,-.3757;.9812,1.989,1.3712;3.6332,-1.3113,-.0674;2.6827,-1.471,-.1283;-4.0379,.131,.8379;-3.9966,-.7741,.5101;3.6364,1.4034,.0206;4.0944,1.633,.8354; 1.2793389 0.4679997 0.3919136 -24.64828 -24.64517 -24.64394 -19.15066 -19.14204 -19.13757 -19.13586 -19.13505 -19.12730 -6.86073 -1.20784 -1.16230 -1.16041 -1.05630 -1.03689 -1.03189 -1.02472 -1.01676 -1.00718 -0.58876 -0.57571 -0.54576 -0.54507 -0.54297 -0.54126 -0.53560 -0.53088 -0.50859 -0.49980 -0.44383 -0.42951 -0.42560 -0.42432 -0.41471 -0.40779 -0.40635 -0.39393 -0.39339 -0.38429 -0.37263 -0.36062 -0.34124 -0.33590 -0.33252 -0.33077 -0.32635 -0.00629 0.01110 0.02765 0.03268 0.06204 0.06818 0.08650 0.10633 0.11205 0.11665 0.12179 0.13209 0.13491 0.14636 0.15295 0.15699 0.16057 0.16695 0.17421 0.17768 0.17870 0.18661 0.18861 0.20532 0.21425 0.22265 0.23273 0.24258 0.24724 0.25290 0.25623 0.25855 0.26863 0.27165 0.28284 0.28536 0.29063 0.29402 0.30310 0.30895 0.31380 0.31583 0.33253 0.34050 0.35253 0.35498 0.36693 0.38034 0.38708 0.40164 0.41647 0.42612 0.45967 0.48735 0.49252 0.49878 0.50888 0.51886 0.52923 0.54007 0.54792 0.55326 0.56827 0.58127 0.59803 0.62195 0.62761 0.64541 0.65994 0.67606 0.69817 0.75808 0.91695 0.92184 0.94364 0.95915 0.96497 0.97739 0.97947 0.98273 0.99320 1.00644 1.01312 1.02332 1.03250 1.05295 1.07836 1.10057 1.10822 1.11716 1.12651 1.18242 1.20701 1.22140 1.26056 1.26379 1.27100 1.28633 1.30568 1.31150 1.32131 1.33610 1.35314 1.35711 1.37050 1.37377 1.39190 1.39565 1.40405 1.41382 1.41726 1.42965 1.43536 1.44757 1.47252 1.48970 1.50877 1.51153 1.56070 1.57130 1.58173 1.60113 1.63070 1.64032 1.66152 1.66556 1.68297 1.72906 1.74291 1.77051 1.77706 1.81639 1.89714 1.97190 1.98773 1.99431 2.00807 2.01334 2.02985 2.03445 2.07146 2.08245 2.10943 2.22211 2.27149 2.30395 2.31829 2.33368 2.37239 2.37972 2.41360 2.42366 2.58971 2.60376 2.62504 2.65407 2.65671 2.67540 2.72074 2.74500 2.78314 2.80335 2.84092 2.89235 3.07821 3.08705 3.09611 3.11249 3.12248 3.13112 3.14266 3.16048 3.17605 3.22619 3.23478 3.27432 3.29646 3.30537 3.31417 3.31659 3.34361 3.46893 3.57282 3.66301 3.67185 3.69384 3.72012 3.77745 3.79854 3.80145 3.80537 3.82854 3.83369 3.84795 3.86939 3.88527 3.89733 3.90160 3.91060 3.92272 3.93977 3.96570 3.98034 4.10129 4.26094 4.27287 4.39466 4.65423 4.67179 4.97699 4.99026 4.99252 5.00299 5.01782 5.09937 5.34400 5.37507 5.38225 5.39446 5.42232 5.58787 5.59597 5.63661 5.65467 5.66873 5.68453 5.84915 6.29411 6.32291 6.35516 6.38687 6.40871 6.44244 6.46641 6.58035 6.67472 14.57643 49.87080 49.87346 49.89929 49.90923 49.93802 49.95891 66.82714 66.84003 66.84557 1-A. 0.2070 1.7475 0.6920 1.8909 -48.9868 -72.6387 -53.1790 3.4729 5.0606 8.2494 9.2814 -14.3706 5.0892 3.4729 5.0606 8.2494 34.9511 -18.7639 -3.0484 6.3011 -22.5841 -15.9510 -4.8936 11.5109 12.2859 34.5964 -2242.5721 -768.0436 -198.1029 119.0516 107.3412 15.5541 33.6709 26.0055 14.8925 -499.6374 -310.8309 -135.6587 91.7518 -3.0970 -9.2505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1166,1.1465,-.0163;.3519,2.3746,-.4781;.9312,.4248,.6011;-1.1669,1.318,.9052;-.6537,.3838,-1.1854;-.977,-.5748,-.9773;-.0044,.3452,-1.9767;2.5142,.2783,-.4997;-2.056,.099,3.7693;-2.154,-1.6647,2.2862;1.0668,.2717,-3.0847;1.0841,1.1055,-3.5727;-1.4507,-1.9868,-.7554;-1.8294,-2.1267,.1506;1.8912,.2634,-2.5427;-.6955,-2.586,-.8175;-1.4152,-.3261,3.1852;-1.2704,.3109,2.4661;3.1075,.1476,-1.2575;3.6886,.919,-1.2544;-2.5445,-2.3438,1.6904;-2.2786,-3.1943,2.0613; 0.000000 1.393195 0.000000 1.414214 2.302615 0.000000 1.407722 2.310099 2.300454 0.000000 1.495607 2.339786 2.388591 2.346652 0.000000 2.150905 3.273193 2.670531 2.676314 1.032827 0.000000 2.120738 2.547728 2.743477 3.256228 1.024318 1.670643 0.000000 2.812279 3.011786 1.933761 4.074978 3.243020 3.625493 2.920465 0.000000 4.380554 5.386709 4.366511 3.237198 5.157183 4.914101 6.106201 6.256470 0.000000 4.166009 5.498834 4.089524 3.431961 4.301139 3.636501 5.180072 5.773161 2.306440 0.000000 3.403027 3.424521 3.691544 4.690780 2.565146 3.055266 1.542884 2.962684 7.533849 6.555201 0.000000 3.753836 3.423918 4.231780 5.016360 3.039737 3.715842 2.076098 3.488994 8.048490 7.244786 0.966229 0.000000 3.484740 4.727345 3.650959 3.709471 2.537691 1.505792 3.003568 4.573442 5.018978 3.138521 4.106589 4.891258 0.000000 3.697987 5.041305 3.786049 3.588079 3.077312 2.099342 3.737155 5.007410 4.254381 2.209008 4.960624 5.727020 0.991945 0.000000 3.345679 3.329993 3.291113 4.727779 2.886721 3.373320 1.979928 2.135931 7.446360 6.587877 0.986672 1.556100 4.407472 5.177792 0.000000 3.861155 5.081309 3.704574 4.293202 2.992820 2.037097 3.226944 4.313623 5.486284 3.551016 4.051219 4.938131 0.966032 1.560192 4.217381 0.000000 3.755640 4.882275 3.570280 2.821935 4.492908 4.192891 5.393150 5.420752 0.965651 1.773610 6.769765 7.346137 4.276413 3.552777 6.639935 4.652636 0.000000 2.862135 3.944480 2.887558 1.860457 3.703939 3.567582 4.619758 4.808390 1.536343 2.171705 6.022918 6.530110 3.961116 3.408220 5.923336 4.416470 0.971576 0.000000 3.596297 3.627724 2.875380 4.931282 3.769336 4.157333 3.200010 0.971219 7.206427 6.597463 2.742076 3.220603 5.058162 5.615055 1.773337 4.704168 6.357447 5.749608 0.000000 4.008066 3.722258 3.360190 5.329077 4.375747 4.906736 3.806454 1.536025 7.675325 7.304018 3.262403 3.491862 5.924975 6.457524 2.306592 5.629982 6.878224 6.229287 0.965801 0.000000 4.581452 5.945996 4.575172 3.990416 4.391521 3.564175 5.208699 6.104320 3.244638 0.984208 6.533325 7.263954 2.702987 1.711569 6.662750 3.125286 2.753293 3.045112 6.844177 7.626935 0.000000 5.275747 6.661917 5.053035 4.788930 5.097531 4.217772 5.831456 6.448971 3.716534 1.551080 7.048912 7.844674 3.174563 2.234400 7.109179 3.341309 3.199210 3.669767 7.154977 7.970067 0.965219 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.422,-.8802,-.4911;-1.4758,-1.6585,-.9653;-.4257,-.8624,.923;.8164,-1.3722,-.945;-.5885,.5056,-1.0282;.1041,1.1954,-.6946;-1.5274,.8873,-.8801;-2.1384,-.3791,1.6796;3.7563,-1.9435,.2837;3.453,.338,.434;-2.94,1.4084,-.5431;-3.5783,1.0364,-1.1658;1.0656,2.2609,-.239;1.9707,1.904,-.0458;-3.1054,.9485,.3141;.7499,2.6352,.5937;3.1009,-1.378,.7116;2.2949,-1.4814,.179;-2.9856,.0653,1.8472;-3.6357,-.6475,1.8927;3.5477,1.2938,.2193;3.93,1.6976,1.0082; 1.0999012 0.5244404 0.4500675 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.49D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 8.14314579e-02 6.87538208e-01 2.72247870e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.005596413 -0.002681195 -0.005631340 0.004720290 0.007954068 -0.004484686 0.006831807 -0.006412715 0.002507110 -0.007252730 0.000887840 0.008708650 -0.000515830 -0.000900942 -0.001521855 0.001385838 0.004313094 0.000182924 -0.000891501 0.000311716 0.004242931 0.000923267 -0.003146133 0.002274459 -0.002937837 0.001750532 0.000998632 0.000023094 0.001205246 0.001189455 0.000365808 -0.001537227 -0.002399331 -0.001044280 0.001747292 -0.001683310 -0.001235899 -0.002219065 -0.001145370 0.000154093 -0.000057493 -0.000557762 0.000631064 0.000309479 -0.000332079 0.001923424 -0.001627683 0.000388867 -0.000246945 -0.002095206 0.001467888 0.004384337 0.002573281 -0.003246521 0.000598825 -0.000836898 -0.002089756 -0.000008439 0.003732483 0.000908887 -0.001836323 0.000007804 -0.001280236 -0.000375650 -0.003278276 0.001502442 0.008708650 0.002977925 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588045733468 -783.588061294745 -0.000015561277 -783.588061355807 -0.000000061061 -783.588061461589 -0.000000105783 -783.588061467268 -0.000000005678 -783.588061467284 -0.000000000016 -783.588061467364 -0.000000000080 -783.588061467 7 7.810555496463e+02 -3.181857157126e+03 9.559638218603e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT54551.900S Wed Oct 12 14:35:42 2022 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 B F F F O H H H H H O H O H H H O H O H O H 1.009081 -0.418130 -0.421796 -0.473179 -0.961922 0.599237 0.590708 0.301734 0.319150 0.429443 -0.763592 0.329741 -0.794491 0.500301 0.449578 0.327071 -0.674087 0.358781 -0.581942 0.304767 -0.748625 0.318171 -0.00000 -24.65811 -24.65498 -24.65122 -19.16700 -19.13795 -19.13590 -19.13534 -19.13302 -19.12648 -6.87407 -1.21268 -1.16987 -1.16639 -1.06725 -1.03076 -1.02719 -1.02087 -1.01580 -1.00658 -0.59770 -0.58520 -0.54820 -0.54601 -0.54381 -0.54062 -0.53346 -0.53073 -0.51274 -0.50391 -0.44420 -0.43278 -0.42935 -0.42535 -0.41241 -0.41037 -0.40838 -0.39877 -0.39412 -0.38660 -0.37952 -0.37228 -0.34131 -0.33595 -0.33030 -0.32997 -0.32558 -0.00552 0.01404 0.02726 0.03281 0.06688 0.06950 0.08370 0.10283 0.10552 0.11960 0.12316 0.13478 0.13927 0.14567 0.15387 0.15939 0.16742 0.17081 0.17377 0.17772 0.18159 0.18945 0.20200 0.20390 0.21110 0.21560 0.22767 0.23355 0.24497 0.24701 0.25369 0.26626 0.26861 0.27115 0.27465 0.27727 0.28120 0.28554 0.29963 0.30315 0.30559 0.31913 0.33009 0.33721 0.34692 0.35367 0.37100 0.37370 0.38050 0.40663 0.42944 0.44111 0.47194 0.47732 0.48937 0.50141 0.50305 0.50730 0.52356 0.52550 0.53560 0.54863 0.56940 0.58220 0.59535 0.60469 0.62364 0.64235 0.66467 0.67041 0.67571 0.75419 0.91506 0.92971 0.95121 0.96206 0.97060 0.98164 0.98220 0.99618 1.00142 1.01096 1.01847 1.02888 1.03468 1.07394 1.07741 1.09168 1.10351 1.10538 1.12702 1.18087 1.21958 1.22651 1.23969 1.26382 1.26724 1.28157 1.29888 1.31315 1.31665 1.33306 1.34060 1.34426 1.36717 1.37893 1.38270 1.38551 1.38877 1.39993 1.40952 1.42073 1.43308 1.45405 1.45893 1.47557 1.49172 1.51530 1.55423 1.56997 1.58928 1.59586 1.60909 1.62632 1.63705 1.65765 1.69439 1.69848 1.74327 1.76571 1.78130 1.81657 1.86960 1.94820 1.98813 2.00419 2.01663 2.01995 2.02501 2.03470 2.05288 2.10052 2.18502 2.21482 2.26725 2.28049 2.30927 2.33935 2.35386 2.36707 2.40059 2.42022 2.56907 2.59437 2.59717 2.61171 2.65518 2.69468 2.70306 2.71903 2.75029 2.77646 2.82319 2.86816 3.08232 3.08747 3.09285 3.10856 3.11338 3.12273 3.13423 3.15546 3.16772 3.20648 3.22858 3.27036 3.28946 3.29888 3.30543 3.32412 3.33299 3.44914 3.60857 3.67313 3.68347 3.69441 3.71748 3.77278 3.78068 3.79455 3.80113 3.81372 3.82085 3.84196 3.87006 3.88020 3.89013 3.90226 3.90821 3.91247 3.91829 3.95120 3.96592 4.08075 4.23433 4.25645 4.37368 4.63824 4.64960 4.97606 4.98624 4.99539 5.00167 5.00627 5.08518 5.34297 5.36494 5.37513 5.39429 5.41692 5.53826 5.61387 5.63320 5.64715 5.65882 5.66408 5.76951 6.30271 6.31845 6.35761 6.38540 6.41468 6.44936 6.51296 6.59777 6.64857 14.54058 49.86457 49.86900 49.88195 49.89654 49.92451 49.95166 66.81944 66.83005 66.84851 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 B F F F O H H H H H O H O H H H O H O H O H 0.886004 -0.400501 -0.383133 -0.403179 -0.876363 0.594647 0.569304 0.309332 0.325073 0.426689 -0.743481 0.329755 -0.773825 0.470708 0.434382 0.325784 -0.688144 0.347601 -0.640846 0.317977 -0.750312 0.322529 0.00000 -3.49683325e-01 5.75472234e-01 9.41464822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8888 1.4627 2.3930 2.9421 -37.1739 -63.9084 -66.1739 1.1598 6.7266 3.4897 18.5782 -8.1563 -10.4218 1.1598 6.7266 3.4897 -29.2064 -7.6218 -6.5758 29.0160 -37.2565 14.3198 -3.6607 5.0011 23.9994 40.2776 -1327.6155 -704.9394 -393.9494 -8.0997 106.3580 -1.1681 50.7903 31.9737 -4.6160 -380.0097 -338.6505 -179.6715 17.0343 12.4376 41.9963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5880615 2.627E-9 7.226E-6 -3.9560879,0.3936738,3.5624141,4.7353688,-9.2739724,-7.3214239 C01 [X(B1F3H12O6)] 0.8220084 -0.8000221 -0.1551436 -0.000006702 -0.000002461 -0.000004596 0.000008351 0.000001190 0.000003371 0.000012066 -0.000009361 0.000001570 0.000009993 0.000001974 0.000009097 0.000000747 0.000002747 0.000008617 -0.000005308 0.000011137 0.000003506 -0.000007243 0.000006056 -0.000002721 0.000002752 -0.000009576 -0.000007205 0.000019559 0.000000165 0.000010060 0.000007354 0.000003159 0.000002463 -0.000006548 0.000003178 -0.000001483 -0.000012170 0.000002970 0.000000251 -0.000009765 0.000003031 0.000000656 -0.000005434 0.000007253 0.000003918 -0.000004495 0.000000168 -0.000009956 -0.000010941 0.000004124 -0.000003855 0.000009035 -0.000006961 0.000008130 0.000012473 -0.000002675 0.000001187 -0.000010848 -0.000010676 -0.000012504 -0.000000423 -0.000008587 -0.000016637 -0.000000283 0.000000063 0.000004344 -0.000002170 0.000003082 0.000001787 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1166,1.1465,-.0163;.3519,2.3746,-.4781;.9312,.4248,.6011;-1.1669,1.318,.9052;-.6537,.3838,-1.1854;-.977,-.5748,-.9773;-.0044,.3452,-1.9767;2.5142,.2783,-.4997;-2.056,.099,3.7693;-2.154,-1.6647,2.2862;1.0668,.2717,-3.0847;1.0841,1.1055,-3.5727;-1.4507,-1.9868,-.7554;-1.8294,-2.1267,.1506;1.8912,.2634,-2.5427;-.6955,-2.586,-.8175;-1.4152,-.3261,3.1852;-1.2704,.3109,2.4661;3.1075,.1476,-1.2575;3.6886,.919,-1.2544;-2.5445,-2.3438,1.6904;-2.2786,-3.1943,2.0613; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF99 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1166,1.1465,-.0163;.3519,2.3746,-.4781;.9312,.4248,.6011;-1.1669,1.318,.9052;-.6537,.3838,-1.1854;-.977,-.5748,-.9773;-.0044,.3452,-1.9767;2.5142,.2783,-.4997;-2.056,.099,3.7693;-2.154,-1.6647,2.2862;1.0668,.2717,-3.0847;1.0841,1.1055,-3.5727;-1.4507,-1.9868,-.7554;-1.8294,-2.1267,.1506;1.8912,.2634,-2.5427;-.6955,-2.586,-.8175;-1.4152,-.3261,3.1852;-1.2704,.3109,2.4661;3.1075,.1476,-1.2575;3.6886,.919,-1.2544;-2.5445,-2.3438,1.6904;-2.2786,-3.1943,2.0613; Optimization 6Agua-BF3 CONF99 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF99/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 10 11 11 13 13 14 15 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 14 16 21 19 18 20 22 1.3932 1.4142 1.4077 1.4956 1.0328 1.0243 1.5058 1.5429 0.9712 0.9657 1.7736 0.9842 0.9662 0.9867 0.9919 0.966 1.7116 1.7733 0.9716 0.9658 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 10 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 18 15 20 20 14 22 22 110.2058 111.1283 108.1299 109.2149 110.3132 107.8148 115.352 113.2903 108.6059 109.5168 100.7155 105.6492 112.7633 109.041 105.651 111.2501 104.9449 100.4762 97.9129 104.9301 111.2748 106.9388 105.4311 110.0252 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 13 11 5 5 17 13 11 6 7 10 14 15 6 7 10 14 15 13 11 21 21 19 13 11 21 21 19 9 2 1 4 1 9 2 1 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9887 173.3192 179.7686 168.1037 179.2813 175.4272 181.6502 177.6632 173.3177 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 14 22 14 22 176.2171 50.1778 55.6369 -70.4024 -63.5439 170.4168 -78.3142 32.1215 153.8083 -95.756 31.8362 -85.7971 160.4051 42.7718 -5.2783 -113.3643 106.7078 -1.3782 -25.3998 -139.8894 94.404 -20.0856 138.9937 -104.2496 29.1629 145.9196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00071 0.00096 0.00203 0.00384 0.00454 0.00619 0.00748 0.00835 0.00901 0.00961 0.01117 0.01220 0.01248 0.01386 0.01617 0.01889 0.01978 0.02084 0.02230 0.02378 0.02517 0.02833 0.03042 0.03136 0.03323 0.03624 0.04376 0.05548 0.05891 0.07170 0.07265 0.07653 0.07717 0.08409 0.08691 0.09449 0.10140 0.13861 0.14501 0.18071 0.19064 0.27350 0.28814 0.33024 0.34117 0.35224 0.39457 0.43583 0.45009 0.46187 0.49318 0.49487 0.52323 0.52408 0.52493 0.52524 0.52668 0.64859 1.64640 Angle between quadratic step and forces= 63.82 degrees. 1 2 0.00035916 0.00000009 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.63276 2.67248 2.66021 2.82629 1.95176 1.93568 2.84553 2.91563 1.83534 1.82482 3.35164 1.85988 1.82591 1.86454 1.87451 1.82554 3.23440 3.35112 1.83601 1.82510 1.82400 1.92345 1.93955 1.88722 1.90616 1.92533 1.88172 2.01327 1.97729 1.89553 1.91143 1.75782 1.84393 1.96809 1.90313 1.84396 1.94168 1.83163 1.75364 1.70890 1.83137 1.94211 1.86643 1.84012 1.92030 3.19519 3.10649 3.02499 3.13755 2.93396 3.12905 3.06178 3.17039 3.10081 3.02497 3.07557 0.87577 0.97105 -1.22875 -1.10905 2.97433 -1.36684 0.56063 2.68446 -1.67126 0.55565 -1.49744 2.79960 0.74651 -0.09212 -1.97858 1.86240 -0.02405 -0.44331 -2.44153 1.64766 -0.35056 2.42590 -1.81950 0.50899 2.54678 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 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 0.00004 0.00000 -0.00005 -0.00005 0.00004 0.00014 -0.00014 -0.00000 0.00000 -0.00005 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00032 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00006 -0.00016 0.00003 0.00002 0.00004 -0.00005 0.00000 0.00075 -0.00001 -0.00005 0.00029 0.00001 -0.00036 -0.00014 -0.00000 0.00009 0.00004 -0.00010 -0.00005 0.00004 -0.00000 0.00004 0.00002 -0.00018 -0.00002 -0.00005 0.00003 -0.00009 0.00004 -0.00008 0.00004 -0.00009 0.00010 0.00007 0.00000 -0.00003 0.00029 0.00030 0.00037 0.00037 -0.00005 -0.00013 -0.00021 -0.00029 -0.00012 -0.00009 -0.00014 -0.00011 0.00004 0.00002 -0.00017 -0.00019 0.00001 0.00004 0.00000 -0.00005 -0.00005 0.00004 0.00014 -0.00014 -0.00000 0.00000 -0.00005 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00032 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00006 -0.00016 0.00003 0.00002 0.00004 -0.00005 0.00000 0.00075 -0.00001 -0.00005 0.00029 0.00001 -0.00036 -0.00014 -0.00000 0.00009 0.00004 -0.00010 -0.00005 0.00004 -0.00000 0.00004 0.00002 -0.00018 -0.00002 -0.00005 0.00003 -0.00009 0.00004 -0.00008 0.00004 -0.00009 0.00010 0.00007 0.00000 -0.00003 0.00029 0.00030 0.00037 0.00037 -0.00005 -0.00013 -0.00021 -0.00029 -0.00012 -0.00009 -0.00014 -0.00011 0.00004 0.00002 -0.00017 -0.00019 2.63277 2.67252 2.66021 2.82624 1.95171 1.93572 2.84567 2.91549 1.83534 1.82482 3.35158 1.85988 1.82590 1.86456 1.87451 1.82554 3.23440 3.35080 1.83602 1.82510 1.82400 1.92344 1.93955 1.88722 1.90614 1.92535 1.88174 2.01329 1.97731 1.89559 1.91127 1.75785 1.84394 1.96813 1.90308 1.84396 1.94243 1.83163 1.75359 1.70919 1.83139 1.94175 1.86629 1.84012 1.92040 3.19523 3.10639 3.02494 3.13760 2.93396 3.12909 3.06180 3.17022 3.10078 3.02491 3.07560 0.87568 0.97109 -1.22884 -1.10901 2.97425 -1.36674 0.56069 2.68447 -1.67128 0.55594 -1.49715 2.79996 0.74688 -0.09218 -1.97871 1.86219 -0.02435 -0.44343 -2.44162 1.64752 -0.35067 2.42593 -1.81948 0.50882 2.54659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001086 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.084392e-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 1 1 1 1 5 5 6 7 8 9 10 10 11 11 13 13 14 15 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 14 16 21 19 18 20 22 1.3932 1.4142 1.4077 1.4956 1.0328 1.0243 1.5058 1.5429 0.9712 0.9657 1.7736 0.9842 0.9662 0.9867 0.9919 0.966 1.7116 1.7733 0.9716 0.9658 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 10 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 18 15 20 20 14 22 22 110.2058 111.1283 108.1299 109.2149 110.3132 107.8148 115.352 113.2903 108.6059 109.5168 100.7155 105.6492 112.7633 109.041 105.651 111.2501 104.9449 100.4762 97.9129 104.9301 111.2748 106.9388 105.4311 110.0252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 13 11 5 5 17 13 6 7 10 14 15 6 7 10 14 13 11 21 21 19 13 11 21 21 9 2 1 4 1 9 2 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 183.071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.9887 173.3192 179.7686 168.1037 179.2813 175.4272 181.6502 177.6632 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 14 22 14 176.2171 50.1778 55.6369 -70.4024 -63.5439 170.4168 -78.3142 32.1215 153.8083 -95.756 31.8362 -85.7971 160.4051 42.7718 -5.2783 -113.3643 106.7078 -1.3782 -25.3998 -139.8894 94.404 -20.0856 138.9937 -104.2496 29.1629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 302 A 292 A 292 456 302 46 46 661.2588600088 22 22 22 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) -0.0201588135 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.393195 0.000000 1.414214 2.302615 0.000000 1.407722 2.310099 2.300454 0.000000 1.495607 2.339786 2.388591 2.346652 0.000000 2.150905 3.273193 2.670531 2.676314 1.032827 0.000000 2.120738 2.547728 2.743477 3.256228 1.024318 1.670643 0.000000 2.812279 3.011786 1.933761 4.074978 3.243020 3.625493 2.920465 0.000000 4.380554 5.386709 4.366511 3.237198 5.157183 4.914101 6.106201 6.256470 0.000000 4.166009 5.498834 4.089524 3.431961 4.301139 3.636501 5.180072 5.773161 2.306440 0.000000 3.403027 3.424521 3.691544 4.690780 2.565146 3.055266 1.542884 2.962684 7.533849 6.555201 0.000000 3.753836 3.423918 4.231780 5.016360 3.039737 3.715842 2.076098 3.488994 8.048490 7.244786 0.966229 0.000000 3.484740 4.727345 3.650959 3.709471 2.537691 1.505792 3.003568 4.573442 5.018978 3.138521 4.106589 4.891258 0.000000 3.697987 5.041305 3.786049 3.588079 3.077312 2.099342 3.737155 5.007410 4.254381 2.209008 4.960624 5.727020 0.991945 0.000000 3.345679 3.329993 3.291113 4.727779 2.886721 3.373320 1.979928 2.135931 7.446360 6.587877 0.986672 1.556100 4.407472 5.177792 0.000000 3.861155 5.081309 3.704574 4.293202 2.992820 2.037097 3.226944 4.313623 5.486284 3.551016 4.051219 4.938131 0.966032 1.560192 4.217381 0.000000 3.755640 4.882275 3.570280 2.821935 4.492908 4.192891 5.393150 5.420752 0.965651 1.773610 6.769765 7.346137 4.276413 3.552777 6.639935 4.652636 0.000000 2.862135 3.944480 2.887558 1.860457 3.703939 3.567582 4.619758 4.808390 1.536343 2.171705 6.022918 6.530110 3.961116 3.408220 5.923336 4.416470 0.971576 0.000000 3.596297 3.627724 2.875380 4.931282 3.769336 4.157333 3.200010 0.971219 7.206427 6.597463 2.742076 3.220603 5.058162 5.615055 1.773337 4.704168 6.357447 5.749608 0.000000 4.008066 3.722258 3.360190 5.329077 4.375747 4.906736 3.806454 1.536025 7.675325 7.304018 3.262403 3.491862 5.924975 6.457524 2.306592 5.629982 6.878224 6.229287 0.965801 0.000000 4.581452 5.945996 4.575172 3.990416 4.391521 3.564175 5.208699 6.104320 3.244638 0.984208 6.533325 7.263954 2.702987 1.711569 6.662750 3.125286 2.753293 3.045112 6.844177 7.626935 0.000000 5.275747 6.661917 5.053035 4.788930 5.097531 4.217772 5.831456 6.448971 3.716534 1.551080 7.048912 7.844674 3.174563 2.234400 7.109179 3.341309 3.199210 3.669767 7.154977 7.970067 0.965219 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.422,-.8802,-.4911;-1.4758,-1.6585,-.9653;-.4257,-.8624,.923;.8164,-1.3722,-.945;-.5885,.5056,-1.0282;.1041,1.1954,-.6946;-1.5274,.8873,-.8801;-2.1384,-.3791,1.6796;3.7563,-1.9435,.2837;3.453,.338,.434;-2.94,1.4084,-.5431;-3.5783,1.0364,-1.1658;1.0656,2.2609,-.239;1.9707,1.904,-.0458;-3.1054,.9485,.3141;.7499,2.6352,.5937;3.1009,-1.378,.7116;2.2949,-1.4814,.179;-2.9856,.0653,1.8472;-3.6357,-.6475,1.8927;3.5477,1.2938,.2193;3.93,1.6976,1.0082; 1.0999012 0.5244404 0.4500675 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= 292 RedAO= T EigKep= 2.49D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588061467337 -783.588061467 1 7.810555462140e+02 -3.181857157893e+03 9.559638260598e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.14D+01 1.09D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.00D+00 1.86D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.10D-02 2.09D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 7.24D-05 9.25D-04. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.61D-07 4.22D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.37D-10 1.27D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.33D-13 3.84D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 2.48D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.806 -0.272 80.039 0.950 0.053 76.390 81.819 -0.073 74.912 1.227 1.115 73.016 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6087.200S Wed Oct 12 14:48:29 2022 -24.65811 -24.65498 -24.65122 -19.16700 -19.13795 -19.13590 -19.13534 -19.13302 -19.12648 -6.87407 -1.21268 -1.16987 -1.16639 -1.06725 -1.03076 -1.02719 -1.02087 -1.01580 -1.00658 -0.59770 -0.58520 -0.54820 -0.54601 -0.54381 -0.54062 -0.53346 -0.53073 -0.51274 -0.50391 -0.44420 -0.43278 -0.42935 -0.42535 -0.41241 -0.41037 -0.40838 -0.39877 -0.39412 -0.38660 -0.37952 -0.37228 -0.34131 -0.33595 -0.33030 -0.32997 -0.32557 -0.00552 0.01404 0.02726 0.03281 0.06688 0.06950 0.08370 0.10283 0.10552 0.11960 0.12316 0.13478 0.13927 0.14567 0.15387 0.15939 0.16742 0.17081 0.17377 0.17772 0.18159 0.18945 0.20200 0.20390 0.21110 0.21560 0.22767 0.23355 0.24497 0.24701 0.25369 0.26626 0.26861 0.27115 0.27465 0.27727 0.28120 0.28554 0.29963 0.30315 0.30559 0.31913 0.33009 0.33721 0.34692 0.35367 0.37100 0.37370 0.38050 0.40663 0.42944 0.44111 0.47194 0.47732 0.48937 0.50141 0.50305 0.50730 0.52356 0.52550 0.53560 0.54863 0.56940 0.58220 0.59535 0.60469 0.62364 0.64235 0.66467 0.67041 0.67571 0.75419 0.91506 0.92971 0.95121 0.96206 0.97060 0.98164 0.98220 0.99618 1.00142 1.01096 1.01847 1.02888 1.03468 1.07394 1.07741 1.09168 1.10351 1.10538 1.12702 1.18087 1.21958 1.22651 1.23969 1.26382 1.26724 1.28157 1.29888 1.31315 1.31665 1.33306 1.34060 1.34426 1.36717 1.37893 1.38270 1.38551 1.38877 1.39993 1.40952 1.42073 1.43308 1.45405 1.45893 1.47557 1.49172 1.51530 1.55423 1.56997 1.58928 1.59586 1.60909 1.62632 1.63705 1.65765 1.69439 1.69848 1.74327 1.76571 1.78130 1.81657 1.86960 1.94820 1.98813 2.00419 2.01663 2.01995 2.02501 2.03470 2.05288 2.10052 2.18502 2.21482 2.26725 2.28049 2.30927 2.33935 2.35386 2.36707 2.40059 2.42022 2.56907 2.59437 2.59717 2.61171 2.65518 2.69468 2.70306 2.71903 2.75029 2.77646 2.82319 2.86816 3.08232 3.08747 3.09285 3.10856 3.11338 3.12273 3.13423 3.15546 3.16772 3.20648 3.22858 3.27036 3.28946 3.29888 3.30543 3.32412 3.33299 3.44914 3.60857 3.67313 3.68347 3.69441 3.71748 3.77278 3.78068 3.79455 3.80113 3.81372 3.82085 3.84196 3.87006 3.88020 3.89013 3.90226 3.90821 3.91247 3.91829 3.95120 3.96592 4.08075 4.23434 4.25645 4.37368 4.63824 4.64960 4.97606 4.98624 4.99539 5.00167 5.00627 5.08518 5.34297 5.36494 5.37513 5.39429 5.41692 5.53826 5.61387 5.63320 5.64715 5.65882 5.66408 5.76951 6.30271 6.31845 6.35761 6.38540 6.41468 6.44936 6.51296 6.59777 6.64857 14.54058 49.86457 49.86900 49.88195 49.89654 49.92451 49.95166 66.81944 66.83005 66.84851 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 B F F F O H H H H H O H O H H H O H O H O H 0.886004 -0.400501 -0.383133 -0.403179 -0.876363 0.594647 0.569304 0.309332 0.325073 0.426689 -0.743482 0.329755 -0.773825 0.470708 0.434382 0.325784 -0.688144 0.347601 -0.640846 0.317977 -0.750311 0.322529 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.886004 -0.400501 -0.383133 -0.403179 0.287588 0.020656 0.022667 -0.015471 -0.013537 -0.001093 0.00000 -3.49683372e-01 5.75472017e-01 9.41464151e-01 8.68063192e+01 -2.72207220e-01 8.00392081e+01 9.50237899e-01 5.34379259e-02 7.63904949e+01 -11.3510 -0.0009 -0.0005 0.0001 8.7784 17.3861 21.6604 26.7059 33.3387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3614 25.8780 32.6365 42.1607 51.0826 69.1514 90.7685 99.3058 135.1354 155.1000 189.2012 215.9965 225.1736 227.6796 231.9300 243.5007 266.4709 282.2542 292.2610 307.4045 336.8412 360.3529 370.4740 396.3999 413.7079 476.2794 494.5691 498.4775 513.7091 528.2880 532.0450 558.7516 732.1969 741.7391 805.5787 864.3341 934.7639 988.5461 1022.4968 1030.3765 1167.5265 1313.4990 1596.8842 1605.0372 1620.0838 1631.7111 1642.7462 1717.9556 2468.7965 2675.9274 3254.6035 3374.9825 3411.3683 3691.6034 3699.2942 3815.7961 3817.7286 3828.4488 3830.2923 3830.8430 5.7337 5.4733 6.0291 6.9866 8.0145 5.5688 7.3786 9.0371 6.6478 6.3924 5.6690 6.1945 1.0896 1.2324 2.8311 7.0204 1.1940 2.7346 1.4406 1.1086 1.9338 1.6756 3.4321 1.4853 1.0970 1.9921 4.9342 3.0804 1.7807 1.4726 1.1454 1.1233 1.1998 4.8783 1.0670 1.0546 9.9830 8.9191 2.4228 1.3465 1.1401 1.1532 1.0785 1.0801 1.0728 1.0722 1.0706 1.0597 1.1240 1.0620 1.0673 1.0649 1.0647 1.0548 1.0544 1.0666 1.0660 1.0674 1.0728 1.0737 0.0015 0.0022 0.0038 0.0073 0.0123 0.0157 0.0358 0.0525 0.0715 0.0906 0.1196 0.1703 0.0325 0.0376 0.0897 0.2453 0.0500 0.1284 0.0725 0.0617 0.1293 0.1282 0.2775 0.1375 0.1106 0.2663 0.7111 0.4510 0.2769 0.2421 0.1910 0.2066 0.3790 1.5813 0.4080 0.4642 5.1394 5.1353 1.4924 0.8423 0.9157 1.1722 1.6204 1.6395 1.6589 1.6820 1.7022 1.8427 4.0364 4.4804 6.6612 7.1466 7.3000 8.4693 8.5019 9.1503 9.1543 9.2180 9.2736 9.2834 2.7912 3.3504 11.7533 11.6475 4.8453 6.1024 5.8009 9.5985 14.7141 16.6523 66.8671 68.2853 124.4428 192.9679 21.5955 39.2238 207.5997 59.1127 126.5484 48.7638 131.3791 101.9338 166.0511 167.5645 172.4487 212.0397 21.5978 76.4239 139.6610 59.6005 79.6473 321.3369 161.8409 54.5926 210.3163 242.5158 625.9570 530.1428 249.7998 334.2168 467.6116 73.0722 121.3196 214.5561 83.6269 118.3223 65.8137 147.3345 4128.1362 1833.7361 1476.4293 1088.6099 977.5788 471.5905 271.3968 144.3633 130.3340 150.9587 268.6092 123.9327 -0.03 -0.01 0.08 -0.03 0.03 0.02 -0.10 -0.02 0.08 -0.02 -0.04 0.14 0.04 0.00 0.08 0.03 -0.01 0.15 0.03 0.01 0.01 -0.19 -0.01 -0.04 0.09 0.03 -0.28 0.16 0.04 -0.21 0.01 0.01 -0.11 0.06 0.02 -0.17 0.01 -0.04 0.24 0.06 -0.01 0.07 -0.07 0.00 -0.13 0.08 -0.21 0.34 0.19 0.04 -0.15 0.08 0.06 0.02 -0.20 -0.01 -0.12 -0.21 -0.02 -0.20 0.12 0.04 -0.23 0.26 0.04 -0.29 0.00 -0.04 -0.01 -0.03 -0.02 0.03 0.05 -0.02 -0.01 -0.02 -0.07 -0.05 0.01 -0.04 -0.03 -0.04 -0.03 0.05 -0.01 -0.07 -0.09 0.13 0.24 0.05 0.09 0.08 -0.32 -0.03 0.02 0.04 -0.04 -0.10 -0.17 -0.02 -0.26 -0.09 -0.11 -0.02 0.19 -0.10 0.01 0.18 0.02 0.04 -0.08 -0.16 -0.12 0.22 0.07 -0.03 -0.18 0.04 -0.02 -0.13 0.16 0.29 0.05 0.14 0.32 0.25 -0.08 0.06 0.17 -0.13 -0.02 0.23 -0.01 0.04 0.07 -0.08 0.05 0.21 0.10 0.15 0.07 -0.06 -0.06 0.01 0.01 0.00 -0.03 0.03 0.01 -0.08 0.02 0.02 -0.03 -0.05 -0.09 -0.05 0.08 0.05 -0.44 -0.00 -0.02 0.07 0.02 0.02 -0.02 0.03 0.09 -0.07 0.05 0.03 -0.16 0.01 0.02 -0.02 -0.01 -0.05 -0.06 -0.01 0.18 -0.25 0.10 -0.09 -0.23 0.03 -0.04 -0.12 -0.11 -0.17 -0.13 -0.06 -0.23 -0.29 -0.02 0.02 0.23 -0.19 -0.07 0.36 0.06 0.12 0.02 0.02 0.09 0.15 0.19 0.20 0.02 0.02 0.09 -0.07 0.01 0.09 -0.04 -0.04 0.12 0.03 -0.02 0.02 -0.08 0.10 -0.02 -0.03 -0.11 -0.20 0.21 -0.09 -0.16 -0.08 -0.11 -0.18 -0.13 -0.04 -0.32 -0.12 -0.05 0.05 0.19 -0.06 -0.03 0.07 -0.05 -0.17 -0.11 -0.01 -0.13 0.28 -0.12 -0.14 0.10 -0.07 -0.12 0.02 0.05 -0.10 -0.07 0.12 -0.16 -0.05 -0.08 -0.18 -0.17 0.12 -0.15 -0.29 0.02 0.08 0.02 0.18 -0.06 -0.11 -0.14 0.04 0.02 0.13 0.26 0.14 -0.10 0.06 0.03 -0.10 0.09 -0.03 -0.12 0.01 0.04 -0.10 0.07 0.06 0.12 -0.14 -0.39 0.03 -0.18 0.00 -0.17 -0.09 -0.01 -0.13 -0.19 0.01 0.01 0.03 -0.14 -0.04 -0.07 -0.07 -0.15 -0.03 0.03 0.04 0.18 -0.20 0.24 -0.25 -0.06 0.11 -0.10 0.11 -0.08 0.10 0.09 -0.09 0.11 0.21 -0.08 -0.16 0.03 -0.08 -0.15 0.03 0.05 -0.04 0.00 0.10 -0.15 0.06 0.06 0.03 -0.00 0.07 0.02 0.01 -0.04 -0.08 -0.06 -0.07 -0.04 -0.04 -0.02 -0.05 -0.03 0.01 0.03 -0.08 0.09 -0.00 -0.04 -0.13 -0.04 -0.04 0.14 0.29 0.08 -0.02 0.58 0.08 -0.21 -0.01 0.08 -0.20 -0.01 0.04 0.07 0.22 0.03 -0.25 -0.17 0.13 0.06 -0.08 0.01 0.06 -0.10 0.02 -0.01 0.01 -0.09 -0.01 0.01 -0.25 -0.23 -0.03 -0.07 -0.12 0.00 -0.14 -0.05 0.04 -0.10 0.00 -0.08 0.00 -0.10 0.31 -0.10 -0.01 0.03 0.03 -0.08 -0.03 -0.30 -0.06 -0.08 -0.23 -0.05 -0.02 -0.17 0.00 -0.03 0.02 -0.01 -0.00 0.01 0.18 0.03 0.06 -0.01 -0.01 0.09 -0.12 0.07 0.15 0.01 -0.29 0.11 0.04 -0.23 0.04 0.03 -0.03 0.09 -0.04 -0.51 0.19 0.06 0.06 0.03 0.03 0.11 0.07 0.01 -0.06 0.11 0.02 -0.07 0.09 0.18 0.04 0.07 0.03 0.06 0.13 -0.00 -0.03 0.05 0.07 -0.18 0.14 0.18 -0.13 0.04 0.03 0.22 -0.16 -0.22 -0.01 0.15 -0.16 -0.04 0.06 -0.22 -0.00 0.13 -0.03 0.13 -0.09 -0.13 -0.06 0.11 0.16 0.02 0.04 -0.22 0.14 -0.06 -0.20 0.14 -0.08 0.08 -0.21 0.00 0.10 -0.18 -0.03 -0.24 0.13 -0.07 0.17 -0.09 -0.02 -0.11 0.08 -0.04 -0.05 0.15 -0.15 -0.06 0.10 -0.16 -0.02 0.06 -0.13 0.24 0.01 0.06 0.05 0.01 0.15 -0.10 0.02 0.02 -0.11 0.05 -0.01 -0.12 -0.03 0.03 -0.08 0.02 0.09 -0.08 0.03 0.05 -0.06 0.02 0.04 -0.07 0.05 -0.02 0.41 -0.10 -0.28 0.12 0.03 -0.05 0.07 0.02 0.05 -0.12 0.10 -0.07 -0.12 0.07 -0.04 -0.02 -0.05 -0.02 -0.02 -0.06 -0.02 0.00 0.02 -0.09 0.01 0.02 -0.04 0.18 -0.02 0.11 0.10 -0.01 0.24 0.41 -0.13 -0.20 0.44 -0.15 -0.07 0.00 0.01 -0.00 -0.01 0.08 -0.03 -0.00 -0.02 -0.07 -0.13 0.08 0.02 0.14 -0.05 -0.07 -0.07 -0.06 -0.20 -0.03 0.01 -0.02 -0.03 0.01 -0.02 -0.02 -0.01 0.01 -0.16 0.08 0.07 0.45 0.03 0.28 0.12 0.04 0.10 -0.09 0.02 0.03 -0.08 0.00 0.03 -0.02 0.01 -0.01 -0.02 -0.00 -0.01 -0.10 0.04 0.03 -0.02 0.01 -0.01 0.35 -0.07 0.25 0.39 -0.18 0.20 -0.17 0.06 0.06 -0.16 0.05 0.01 0.00 0.02 -0.00 0.06 0.14 -0.09 -0.04 -0.06 -0.02 -0.01 -0.13 0.03 -0.04 0.03 -0.02 -0.04 -0.01 -0.02 -0.10 -0.05 -0.06 -0.18 -0.06 -0.08 -0.13 -0.04 -0.02 0.01 -0.03 -0.02 -0.16 -0.30 -0.03 0.20 0.11 -0.01 0.05 -0.03 0.03 -0.02 0.07 0.04 -0.10 0.33 0.04 -0.11 0.37 0.04 0.04 -0.04 0.03 -0.13 0.24 0.07 -0.03 -0.20 0.04 -0.07 -0.04 0.06 0.03 0.01 -0.05 0.00 0.04 0.01 0.29 0.10 0.02 0.45 0.01 -0.01 0.04 -0.03 0.01 0.04 -0.00 -0.02 0.02 -0.00 -0.00 0.03 -0.08 0.04 0.07 -0.01 -0.01 0.04 0.03 0.02 0.11 -0.02 -0.15 0.09 0.13 0.04 -0.06 -0.19 0.11 0.05 0.05 -0.04 -0.18 0.25 -0.28 -0.18 0.17 -0.24 -0.03 0.04 -0.00 -0.02 0.07 -0.00 -0.19 0.34 -0.27 -0.03 0.05 -0.00 -0.04 -0.06 -0.02 -0.01 -0.06 -0.07 -0.01 -0.16 0.34 0.18 -0.36 -0.09 0.06 0.05 -0.00 0.03 0.01 0.03 0.01 -0.01 0.00 0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.02 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.15 -0.28 -0.09 0.04 -0.09 0.18 0.00 -0.03 -0.03 -0.02 0.03 -0.00 -0.02 0.21 -0.11 0.01 0.02 0.00 -0.00 0.01 0.01 -0.12 -0.10 -0.09 0.00 0.01 0.01 0.01 0.03 -0.02 0.06 -0.05 -0.08 0.00 -0.02 -0.03 -0.12 0.15 0.84 -0.00 -0.02 0.01 -0.01 -0.04 0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.02 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 -0.01 -0.01 0.00 0.05 0.09 0.01 0.09 -0.43 0.69 0.05 -0.08 -0.11 -0.01 -0.01 0.02 -0.02 -0.06 0.06 -0.01 0.04 0.00 -0.02 0.00 0.00 0.03 0.02 0.05 0.00 0.03 0.01 0.03 0.07 -0.06 0.21 -0.16 -0.28 0.01 0.01 -0.01 0.04 -0.04 -0.28 0.00 -0.05 0.02 -0.11 -0.12 0.11 0.02 0.04 0.02 -0.00 0.08 -0.01 0.01 -0.02 0.02 0.02 0.02 0.02 0.04 0.02 0.03 0.07 0.04 0.03 0.04 0.01 0.02 -0.03 -0.05 -0.00 -0.16 -0.56 0.32 0.11 0.20 -0.12 0.02 -0.02 0.02 0.05 -0.03 0.00 -0.06 -0.13 -0.04 -0.01 -0.07 -0.12 0.02 -0.05 0.01 -0.03 -0.19 0.00 -0.04 -0.19 -0.00 0.01 -0.11 -0.09 -0.01 0.01 -0.03 -0.04 0.06 0.10 0.01 0.22 -0.04 -0.43 0.25 0.15 -0.10 0.05 0.01 -0.09 -0.04 0.10 -0.07 -0.07 0.03 -0.06 0.25 -0.10 -0.11 0.00 0.03 -0.09 -0.04 -0.02 -0.16 0.08 0.02 -0.02 -0.12 0.07 0.02 -0.19 0.22 0.05 -0.03 -0.02 0.39 -0.06 -0.24 0.41 0.07 -0.34 -0.02 -0.03 -0.01 -0.02 -0.05 -0.02 0.14 0.04 -0.25 0.00 -0.05 0.01 0.07 0.03 0.02 0.09 0.03 -0.03 0.01 -0.10 0.17 -0.01 -0.07 0.22 -0.03 -0.02 0.00 -0.13 0.00 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 0.02 -0.01 0.02 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.14 0.15 0.06 0.05 0.10 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.02 -0.06 -0.00 0.01 0.03 0.21 0.00 -0.00 0.00 -0.09 0.25 -0.19 -0.01 -0.02 -0.02 0.06 0.00 -0.12 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 0.05 0.03 0.79 0.03 -0.37 -0.02 -0.03 -0.01 0.02 -0.12 0.03 -0.07 0.05 -0.01 -0.04 -0.01 -0.05 -0.01 0.01 0.02 0.02 -0.04 0.01 0.00 0.05 0.04 0.01 -0.00 -0.04 0.43 0.38 0.11 -0.17 0.13 0.04 -0.02 0.01 -0.00 0.04 -0.08 -0.01 0.21 0.05 0.06 0.23 0.01 -0.02 -0.01 0.02 0.01 0.28 -0.03 0.12 -0.04 -0.08 0.01 0.23 -0.28 -0.35 0.01 -0.01 -0.00 0.01 -0.01 -0.03 -0.10 0.10 -0.04 -0.24 0.17 -0.00 0.01 0.02 0.02 -0.00 0.05 -0.01 -0.01 -0.01 0.02 0.02 0.01 0.02 0.00 -0.00 0.01 -0.00 0.02 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.51 0.55 0.09 -0.10 0.01 0.11 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.10 -0.03 -0.03 -0.09 0.02 -0.04 0.01 -0.01 -0.01 -0.12 -0.06 -0.03 -0.05 -0.03 -0.00 0.27 -0.24 -0.44 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.08 -0.03 0.00 0.09 0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.00 0.02 -0.03 0.00 0.03 -0.04 -0.02 0.02 0.25 0.49 0.15 0.01 0.01 0.00 -0.00 0.00 -0.00 0.03 -0.03 0.02 -0.05 0.40 -0.16 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.19 -0.20 -0.12 0.04 0.07 -0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.04 0.02 -0.02 0.43 -0.39 0.20 -0.00 0.00 -0.00 -0.03 0.01 0.01 -0.00 0.01 -0.01 0.05 -0.04 -0.06 0.02 0.11 -0.00 -0.04 -0.07 -0.03 -0.04 0.03 0.11 -0.08 0.04 0.23 -0.07 -0.00 0.09 -0.06 -0.11 -0.07 0.02 0.05 -0.04 -0.02 -0.02 -0.11 0.04 -0.00 -0.02 0.08 -0.09 -0.00 -0.06 -0.07 0.03 -0.07 -0.03 0.15 0.03 0.07 0.02 0.11 0.76 -0.29 0.01 0.00 0.02 -0.02 -0.05 0.07 0.01 -0.01 0.01 -0.10 0.09 -0.04 0.03 -0.00 -0.03 -0.23 -0.07 0.14 0.01 -0.02 -0.00 -0.05 0.04 0.05 0.01 -0.07 -0.01 0.05 0.05 0.04 0.01 -0.03 -0.11 -0.09 -0.01 0.02 -0.02 -0.09 -0.20 -0.04 -0.09 0.02 0.05 0.06 0.00 -0.06 -0.00 -0.14 -0.01 -0.03 -0.00 -0.35 0.38 0.10 0.04 -0.01 0.06 0.01 0.01 0.19 0.01 -0.07 -0.02 0.13 0.63 -0.20 -0.01 -0.01 0.00 0.00 -0.08 -0.00 0.01 0.01 0.01 -0.09 0.09 -0.13 0.00 0.02 -0.03 -0.18 -0.09 0.12 0.03 -0.00 -0.02 0.00 -0.06 0.14 -0.17 -0.02 -0.01 0.01 0.06 -0.13 0.23 0.03 -0.01 0.26 0.03 0.10 0.31 0.08 0.01 0.12 0.26 0.02 -0.03 0.01 -0.06 -0.03 -0.04 -0.16 -0.06 0.04 0.05 0.25 -0.35 -0.04 -0.08 -0.03 -0.00 -0.07 0.06 0.12 0.00 -0.02 0.02 -0.15 0.28 -0.17 0.01 0.01 0.01 -0.04 -0.02 0.10 -0.02 0.01 -0.03 0.24 -0.22 0.20 0.04 -0.01 -0.02 -0.10 -0.17 0.13 0.02 0.01 0.01 0.04 -0.01 0.02 -0.07 0.02 0.02 -0.02 -0.02 -0.07 0.06 0.02 0.06 0.04 0.06 0.08 0.03 -0.04 -0.08 -0.07 -0.15 -0.09 -0.06 -0.06 -0.02 0.11 0.01 0.21 -0.00 -0.06 -0.01 -0.41 0.62 0.01 -0.03 0.00 -0.02 -0.02 -0.05 -0.11 -0.08 -0.16 -0.08 0.04 -0.14 0.07 0.01 0.00 -0.00 0.02 0.17 -0.06 0.03 0.01 0.03 -0.16 0.16 -0.28 0.00 -0.02 0.01 -0.01 0.22 -0.11 -0.00 -0.01 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.00 0.02 0.00 -0.01 -0.03 -0.05 0.00 0.03 -0.00 -0.01 -0.01 0.03 0.05 0.04 -0.05 -0.07 -0.00 0.21 0.04 0.46 -0.00 0.02 0.00 0.10 -0.19 0.03 -0.01 0.01 0.02 -0.04 -0.09 -0.03 0.05 0.06 0.04 0.15 0.23 -0.02 -0.00 -0.01 -0.01 0.09 0.35 -0.23 -0.01 -0.00 -0.01 0.06 -0.06 0.10 0.00 -0.05 -0.00 -0.23 0.54 -0.19 -0.05 0.02 0.08 0.06 -0.03 -0.07 0.03 -0.01 0.11 -0.12 0.03 -0.03 0.05 0.00 -0.07 0.03 0.01 -0.03 0.07 0.03 -0.22 0.10 -0.10 0.77 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.02 -0.03 -0.24 -0.04 0.25 0.00 -0.00 0.00 -0.00 0.00 0.03 0.36 -0.03 0.03 -0.03 0.01 -0.02 0.01 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.03 -0.02 0.01 0.13 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.13 0.14 0.03 0.21 0.13 0.12 -0.13 -0.12 0.06 -0.01 -0.16 -0.09 -0.18 0.10 -0.12 -0.27 0.18 -0.18 -0.29 -0.04 -0.06 0.02 0.14 -0.24 -0.02 -0.01 -0.02 -0.00 0.01 -0.02 0.04 -0.00 -0.03 -0.18 -0.16 0.29 0.01 -0.02 0.01 -0.01 -0.09 -0.05 0.11 0.35 0.18 0.13 0.04 0.03 0.00 0.01 -0.00 -0.06 -0.12 0.11 -0.02 -0.01 -0.01 0.14 -0.14 0.20 -0.01 0.01 0.01 0.06 -0.02 -0.01 -0.06 0.13 -0.05 0.06 -0.10 0.05 0.06 -0.11 -0.07 -0.10 -0.04 0.11 0.02 0.20 -0.08 0.10 0.15 -0.04 0.06 0.27 0.05 -0.04 -0.11 0.07 0.04 0.01 0.03 0.01 0.01 0.06 -0.02 -0.00 0.04 0.38 0.11 -0.44 -0.02 -0.01 -0.00 -0.04 -0.02 0.08 -0.20 -0.40 -0.21 -0.12 0.02 -0.06 0.00 -0.00 -0.00 0.01 -0.06 -0.00 0.02 0.02 0.03 -0.12 0.13 -0.24 0.01 -0.01 -0.00 -0.04 0.07 -0.02 0.02 -0.03 0.07 0.04 0.06 -0.04 -0.02 0.01 0.11 -0.02 0.01 -0.06 -0.03 -0.08 -0.07 0.01 -0.11 -0.18 0.02 -0.02 0.11 -0.05 -0.05 -0.18 -0.03 0.01 -0.05 0.07 -0.02 -0.06 -0.03 0.01 0.04 0.41 0.02 -0.41 0.03 0.01 0.02 -0.03 0.01 0.29 -0.29 -0.24 -0.15 -0.29 0.03 -0.12 0.00 -0.01 0.02 0.07 0.26 -0.14 0.02 0.01 0.02 -0.07 0.08 -0.19 -0.00 -0.00 -0.02 -0.12 -0.02 0.05 0.04 -0.02 -0.02 -0.01 0.04 0.04 -0.05 0.02 -0.05 0.09 -0.04 -0.02 -0.06 -0.01 0.03 -0.07 -0.01 0.00 -0.07 -0.01 0.06 0.08 -0.19 0.83 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 0.03 -0.00 0.19 0.00 -0.20 -0.00 -0.00 0.00 0.01 -0.01 -0.06 0.07 -0.29 -0.14 0.08 0.00 0.03 -0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.00 -0.01 -0.11 0.11 -0.10 -0.00 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 -0.02 -0.00 -0.01 0.02 0.00 -0.01 -0.04 0.01 -0.02 0.02 -0.01 0.03 0.03 0.03 0.02 -0.02 -0.02 0.03 -0.01 0.01 0.01 0.05 -0.02 0.04 -0.08 0.12 -0.06 -0.29 0.01 -0.01 -0.02 -0.15 0.01 0.13 0.02 0.00 -0.01 -0.02 -0.01 0.18 0.08 0.09 0.05 -0.23 -0.09 -0.06 0.00 -0.02 0.04 0.20 0.66 -0.41 -0.01 -0.00 -0.01 0.02 -0.02 0.05 -0.01 0.01 -0.01 -0.02 -0.26 0.13 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.00 0.02 -0.01 -0.04 -0.07 0.02 0.11 0.01 -0.03 -0.03 -0.02 0.00 -0.09 -0.01 0.01 -0.03 -0.02 -0.03 -0.18 -0.01 0.01 0.02 0.14 -0.03 -0.11 -0.05 -0.01 0.00 0.07 0.02 -0.51 -0.06 -0.07 -0.04 0.61 0.12 0.19 0.00 -0.01 0.02 0.08 0.26 -0.16 0.00 0.00 0.01 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.19 -0.23 0.04 0.00 -0.01 -0.00 -0.04 -0.03 -0.02 0.00 0.00 0.05 0.04 -0.01 -0.01 0.00 0.04 -0.01 -0.06 0.11 0.04 -0.02 0.00 -0.05 -0.00 0.01 -0.03 0.08 0.14 -0.03 0.70 -0.12 -0.27 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.03 -0.01 -0.23 -0.50 0.09 0.03 -0.04 -0.01 0.08 -0.02 0.04 -0.03 0.00 0.00 -0.04 -0.19 0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.03 0.03 -0.02 -0.02 -0.04 -0.01 -0.17 -0.12 -0.08 -0.00 0.01 0.23 0.21 -0.08 -0.07 -0.04 0.24 -0.08 0.06 0.16 -0.05 -0.04 0.27 -0.00 -0.01 0.01 -0.07 -0.08 -0.13 0.01 -0.62 0.11 0.23 0.01 -0.01 -0.01 -0.05 0.02 0.03 -0.01 -0.03 0.00 0.15 0.35 -0.06 0.05 -0.01 0.00 -0.09 0.00 -0.04 0.02 -0.00 -0.00 0.02 0.15 -0.04 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 0.02 -0.01 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.02 -0.01 0.03 -0.06 0.02 0.03 -0.04 0.04 -0.31 -0.04 0.07 -0.30 -0.01 -0.01 0.00 -0.08 0.02 0.03 -0.01 0.04 0.00 0.00 -0.09 0.06 0.01 0.00 -0.00 -0.01 -0.03 0.03 0.60 -0.60 -0.20 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.02 0.01 0.02 0.04 -0.05 0.02 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 0.00 0.13 -0.12 -0.10 0.03 0.11 0.06 -0.00 0.01 -0.03 0.04 0.07 -0.01 0.52 -0.11 -0.14 -0.00 0.00 -0.01 -0.05 0.01 0.03 -0.01 -0.03 0.02 0.30 0.67 -0.17 0.09 -0.06 -0.02 -0.08 0.05 -0.05 -0.01 0.00 0.00 -0.02 -0.09 0.03 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.07 0.10 -0.03 -0.13 0.66 -0.46 -0.04 -0.07 -0.00 0.01 -0.03 0.18 0.08 -0.06 -0.01 0.04 -0.29 0.07 0.11 -0.11 0.01 -0.11 -0.25 -0.22 0.02 -0.02 0.09 0.02 0.00 0.02 -0.01 -0.00 0.00 -0.04 0.02 0.02 0.06 -0.03 -0.05 0.03 0.04 0.02 0.01 -0.03 0.02 -0.14 0.06 0.03 0.05 0.04 0.03 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.04 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.35 0.33 0.61 -0.02 -0.05 -0.05 0.01 -0.01 -0.19 0.19 -0.09 -0.10 0.02 -0.07 -0.00 0.12 -0.01 -0.28 0.08 0.23 -0.24 -0.03 0.01 -0.10 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.01 0.01 0.03 0.01 -0.03 -0.00 0.01 0.01 -0.03 -0.08 -0.02 -0.14 0.12 0.05 0.07 0.07 0.01 0.01 0.00 0.00 -0.04 -0.06 0.04 0.01 -0.00 -0.00 0.04 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.00 0.28 0.11 0.12 -0.10 -0.07 -0.04 -0.01 -0.00 -0.03 -0.05 0.01 0.01 0.02 0.00 0.01 -0.36 0.34 0.16 -0.24 -0.48 -0.38 0.00 -0.00 0.02 -0.01 0.00 -0.01 0.06 -0.02 -0.01 0.00 0.01 0.02 0.13 -0.06 -0.07 0.02 -0.02 -0.00 0.14 0.28 -0.01 -0.10 0.03 0.01 -0.15 -0.08 -0.04 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.02 0.02 -0.00 -0.14 -0.05 -0.03 0.04 0.03 0.02 0.01 0.00 0.01 0.03 -0.01 -0.01 0.01 0.02 -0.01 -0.29 0.02 0.67 -0.14 -0.21 -0.46 0.01 -0.01 0.03 0.01 0.01 0.00 0.04 -0.01 -0.01 0.01 -0.00 0.02 0.12 -0.04 -0.08 0.02 -0.00 -0.02 0.08 0.17 0.05 -0.17 0.11 0.04 -0.15 -0.14 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.03 0.06 0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.06 -0.03 -0.29 0.65 0.05 -0.04 0.63 -0.01 0.00 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.02 -0.10 0.02 0.07 0.01 0.01 -0.02 -0.01 -0.00 0.06 0.16 -0.13 -0.05 -0.03 -0.08 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.10 0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.04 -0.01 0.00 0.21 -0.46 0.27 0.13 0.62 -0.47 0.01 0.00 0.02 -0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.02 0.01 0.03 0.03 -0.05 -0.01 0.01 -0.01 -0.05 -0.06 0.05 -0.09 0.12 0.06 0.05 -0.01 0.02 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.34 0.65 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.07 -0.00 -0.50 0.45 0.10 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.02 -0.00 0.38 0.16 0.38 0.18 0.07 0.37 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.04 0.08 -0.00 -0.00 -0.00 0.06 -0.02 0.03 -0.01 -0.03 -0.05 -0.30 0.38 0.37 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.02 -0.03 0.01 -0.31 0.15 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.02 -0.04 -0.01 -0.00 -0.00 0.00 -0.25 -0.10 -0.25 0.26 0.10 0.54 0.00 0.00 -0.00 -0.01 -0.02 0.03 -0.01 -0.00 -0.02 -0.01 0.10 0.20 -0.04 -0.03 -0.02 0.16 -0.04 0.08 0.00 0.02 0.03 0.19 -0.28 -0.23 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.05 0.00 -0.43 0.21 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.09 0.09 0.02 0.03 0.05 0.06 -0.01 -0.00 -0.02 -0.02 -0.01 -0.02 0.04 0.02 0.08 -0.05 -0.04 0.01 0.23 0.34 -0.45 0.01 -0.00 0.01 0.01 -0.03 -0.11 0.58 0.36 0.32 -0.09 0.01 -0.04 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.02 -0.03 0.03 -0.00 0.00 -0.01 0.01 -0.07 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.04 -0.03 -0.07 -0.04 -0.10 -0.00 -0.00 0.00 -0.00 0.03 0.01 0.03 -0.08 -0.04 -0.19 -0.01 -0.01 0.00 0.05 0.06 -0.09 -0.03 -0.01 -0.05 -0.05 0.26 0.68 0.12 0.07 0.06 0.50 -0.12 0.24 -0.00 -0.00 -0.00 -0.02 0.04 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.03 0.18 -0.08 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.06 -0.00 -0.54 0.49 0.06 0.29 0.56 0.12 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.06 -0.03 0.07 0.00 -0.01 -0.01 0.03 0.10 0.11 -0.08 -0.03 -0.04 0.04 -0.05 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.03 -0.02 0.63 0.58 0.28 0.38 -0.14 -0.07 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.01 -0.00 0.08 -0.01 0.03 0.01 0.02 -0.02 0.01 0.01 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.04 0.02 -0.29 -0.29 -0.12 0.82 -0.35 -0.10 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 0.01 0.01 0.00 -0.00 0.00 -0.03 0.01 -0.01 0.02 0.04 -0.05 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.06 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.19 0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.02 -0.01 0.89 -0.36 0.16 -0.00 -0.00 0.00 -0.04 0.03 0.04 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.02 0.01 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.07 -0.02 -0.01 0.05 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.03 -0.05 -0.04 -0.02 -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 -0.17 -0.44 0.87 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.10 0.95 -0.19 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.18 -0.07 0.04 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.05 0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.02 -0.03 -0.06 -0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.15 -0.07 -0.03 -0.20 0.15 0.10 -0.01 -0.07 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.04 -0.01 -0.04 0.80 0.09 0.49 -0.01 0.01 0.00 -0.04 -0.03 0.00 -0.00 0.00 -0.00 0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.83 -0.41 -0.16 0.04 -0.03 -0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.03 -0.05 -0.00 0.00 0.00 0.01 0.00 0.01 -0.14 -0.02 -0.09 -0.04 0.04 0.01 -0.21 -0.19 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.02 -0.04 0.65 0.37 0.66 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.04 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.03 -0.05 -0.03 0.01 -0.03 -0.00 -0.00 0.00 -0.34 0.39 0.85 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.19 0.16 0.12 -0.00 0.06 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.01 0.00 0.00 -0.00 -0.02 0.03 0.06 0.02 -0.01 -0.00 -0.07 -0.01 -0.05 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.03 -0.05 0.38 0.42 0.77 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.03 -0.01 0.62 -0.52 -0.38 0.00 0.03 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.05 0.03 0.02 0.19 0.04 0.14 -0.01 -0.01 0.00 0.16 0.17 -0.01 -0.01 -0.01 -0.01 0.11 0.12 0.22 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.22 -0.14 -0.05 -0.16 0.13 0.10 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.05 -0.01 -0.04 -0.05 -0.03 0.01 0.64 0.67 -0.05 0.00 0.00 0.00 -0.02 -0.02 -0.04 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 176.06790 1640.82125 3441.27035 4009.93444 0.99997 -0.00725 0.00152 0.00729 0.99964 -0.02568 -0.00133 0.02569 0.99967 asymmetric 1 0.05279 0.02517 0.02160 1.09990 0.52444 0.45007 417493.8 30.73 37.23 46.96 60.66 73.50 99.49 130.60 142.88 194.43 223.15 272.22 310.77 323.97 327.58 333.70 350.34 383.39 406.10 420.50 442.29 484.64 518.47 533.03 570.33 595.23 685.26 711.57 717.20 739.11 760.09 765.49 803.92 1053.47 1067.20 1159.05 1243.58 1344.92 1422.30 1471.14 1482.48 1679.81 1889.83 2297.56 2309.29 2330.94 2347.67 2363.55 2471.75 3552.05 3850.06 4682.65 4855.85 4908.20 5311.39 5322.46 5490.08 5492.86 5508.28 5510.94 5511.73 0.159015 0.178393 0.179337 0.109667 -783.429046 -783.409668 -783.408724 -783.478395 111.943 64.228 146.634 0.000 0.000 0.000 0.889 2.981 41.404 0.889 2.981 31.493 110.166 58.266 73.736 1 0.593 1.985 6.503 2 0.593 1.985 6.123 3 0.594 1.983 5.662 4 0.595 1.980 5.155 5 0.595 1.977 4.775 6 0.598 1.969 4.177 7 0.602 1.956 3.643 8 0.604 1.950 3.468 9 0.613 1.918 2.872 10 0.620 1.897 2.609 11 0.633 1.855 2.236 12 0.645 1.817 1.992 13 0.650 1.803 1.917 14 0.651 1.799 1.897 15 0.653 1.792 1.864 16 0.659 1.774 1.777 17 0.672 1.735 1.619 18 0.681 1.707 1.520 19 0.688 1.688 1.461 20 0.697 1.660 1.376 21 0.718 1.602 1.227 22 0.735 1.554 1.121 23 0.742 1.533 1.078 24 0.763 1.478 0.976 25 0.777 1.440 0.914 26 0.833 1.303 0.720 27 0.850 1.262 0.672 28 0.854 1.253 0.662 29 0.869 1.220 0.625 30 0.883 1.187 0.591 31 0.887 1.179 0.583 32 0.914 1.121 0.526 0.360373e-50 -50.443248 -116.149872 0.499460e+23 22.698501 52.265229 0.230395e-64 -64.637527 -148.833406 1 0.969659e+01 0.986619 2.271774 2 0.800257e+01 0.903229 2.079762 3 0.634292e+01 0.802289 1.847339 4 0.490665e+01 0.690785 1.590591 5 0.404641e+01 0.607070 1.397830 6 0.298282e+01 0.474627 1.092870 7 0.226485e+01 0.355040 0.817509 8 0.206690e+01 0.315319 0.726049 9 0.150662e+01 0.178004 0.409869 10 0.130539e+01 0.115739 0.266499 11 0.105812e+01 0.024536 0.056496 12 0.917296e+00 -0.037490 -0.086325 13 0.876525e+00 -0.057236 -0.131790 14 0.865941e+00 -0.062512 -0.143938 15 0.848494e+00 -0.071351 -0.164292 16 0.803964e+00 -0.094763 -0.218200 17 0.726560e+00 -0.138729 -0.319434 18 0.680352e+00 -0.167266 -0.385145 19 0.653514e+00 -0.184745 -0.425392 20 0.616050e+00 -0.210384 -0.484427 21 0.552350e+00 -0.257786 -0.593573 22 0.508522e+00 -0.293691 -0.676247 23 0.491262e+00 -0.308687 -0.710777 24 0.450819e+00 -0.345998 -0.796690 25 0.426460e+00 -0.370122 -0.852237 26 0.352270e+00 -0.453124 -1.043357 27 0.333914e+00 -0.476366 -1.096873 28 0.330155e+00 -0.481282 -1.108193 29 0.316021e+00 -0.500285 -1.151948 30 0.303213e+00 -0.518253 -1.193321 31 0.300019e+00 -0.522851 -1.203908 32 0.278498e+00 -0.555178 -1.278345 0.319317e+09 8.504222 19.581695 1 0.102095e+02 1.009003 2.323316 2 0.851817e+01 0.930346 2.142202 3 0.686259e+01 0.836488 1.926085 4 0.543206e+01 0.734965 1.692318 5 0.457718e+01 0.660598 1.521084 6 0.352444e+01 0.547090 1.259721 7 0.281939e+01 0.450155 1.036519 8 0.262651e+01 0.419380 0.965658 9 0.208742e+01 0.319610 0.735929 10 0.189787e+01 0.278266 0.640731 11 0.167031e+01 0.222797 0.513009 12 0.154472e+01 0.188849 0.434840 13 0.150911e+01 0.178720 0.411518 14 0.149993e+01 0.176070 0.405417 15 0.148486e+01 0.171684 0.395318 16 0.144676e+01 0.160397 0.369328 17 0.138198e+01 0.140502 0.323517 18 0.134432e+01 0.128503 0.295889 19 0.132285e+01 0.121510 0.279788 20 0.129342e+01 0.111740 0.257291 21 0.124504e+01 0.095185 0.219171 22 0.121316e+01 0.083917 0.193227 23 0.120096e+01 0.079527 0.183117 24 0.117323e+01 0.069383 0.159760 25 0.115717e+01 0.063396 0.145975 26 0.111163e+01 0.045961 0.105830 27 0.110125e+01 0.041885 0.096443 28 0.109917e+01 0.041064 0.094553 29 0.109150e+01 0.038023 0.087550 30 0.108475e+01 0.035331 0.081354 31 0.108311e+01 0.034671 0.079832 32 0.107233e+01 0.030328 0.069833 0.100000e+01 0.000000 0.000000 0.918278e+08 7.962974 18.335426 0.170335e+07 6.231304 14.348108 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8888 1.4627 2.3930 2.9421 -37.1739 -63.9084 -66.1739 1.1598 6.7266 3.4897 18.5782 -8.1563 -10.4218 1.1598 6.7266 3.4897 -29.2064 -7.6218 -6.5758 29.0160 -37.2565 14.3198 -3.6607 5.0011 23.9994 40.2776 -1327.6156 -704.9394 -393.9494 -8.0997 106.3579 -1.1682 50.7903 31.9737 -4.6160 -380.0097 -338.6505 -179.6715 17.0343 12.4376 41.9962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5880615 1.666E-9 7.228E-6 0.159015 0.1783931 -783.4096683 -783.4087242 -783.4783945 -3.9560847,0.3936741,3.5624106,4.7353694,-9.2739728,-7.3214241 C01 [X(B1F3H12O6)] 0.822008 -0.8000216 -0.1551438 2.3152429 0.0638147 -0.0425446 -0.047647 2.3190131 0.1039187 0.0229388 0.0806499 2.3836891 -0.6636007 -0.2325859 0.0783632 -0.1939369 -1.167685 0.1711931 0.0691744 0.1767172 -0.6703155 -1.1123315 0.2374993 -0.1603726 0.2710425 -0.7457411 0.1205635 -0.1773407 0.1042892 -0.7902897 -0.9729908 0.0415344 0.3934451 0.0523 -0.6370639 -0.0019198 0.4005099 0.0083482 -1.0834562 -1.0852902 -0.3344981 0.1899705 -0.3347328 -1.4080549 -0.1305125 0.2247801 -0.111363 -1.4425927 0.5726372 0.4222603 -0.0598323 0.4629555 1.5605414 -0.2497737 -0.0721009 -0.2597009 0.3769945 0.9240119 -0.0163951 -0.6363643 -0.0138154 0.3438098 -0.0334086 -0.6290793 -0.0343038 1.1479833 0.6018203 -0.0471271 -0.1067922 -0.0177405 0.3645595 -0.0598252 -0.1173575 -0.0260113 0.4500446 0.3849498 0.0403187 0.0386174 0.0682448 0.3245384 -0.030118 0.0190803 0.0113405 0.4117273 0.4760003 0.1845729 0.0803014 0.1973661 0.7974995 0.3106642 0.0819162 0.2761099 0.532442 -1.1532645 0.0961994 0.0893389 0.087003 -0.6454294 -0.0347265 0.0990465 -0.0126488 -1.2188366 0.3710156 -0.0561957 0.0202858 -0.021345 0.341382 0.0340753 -0.0093807 0.0098258 0.4291641 -0.8432653 -0.2567776 0.2086395 -0.2887286 -1.189042 0.0851079 0.2317198 0.0624025 -1.0876729 0.5416358 0.0830744 -0.3214455 0.054749 0.3711781 -0.0629667 -0.3135242 -0.0857963 1.0526085 0.7595041 -0.0550203 0.3216448 -0.0797678 0.3737376 -0.0070721 0.337908 -0.0047802 0.7018608 0.3674483 0.0327984 0.0081497 0.0451388 0.371207 0.0358897 -0.0256433 0.0715261 0.3880742 -0.811368 -0.1940077 -0.0832093 -0.2105856 -0.8528334 -0.0695075 -0.0608085 -0.0780444 -0.9671414 0.4191506 0.0756959 -0.0364194 0.0810624 0.4101208 -0.1272052 -0.061633 -0.1324391 0.6535088 -1.0237367 0.0599405 -0.1135053 0.063208 -0.6637751 0.1070639 -0.1234687 0.1171267 -0.9108751 0.4183158 -0.0246428 0.015599 -0.0485399 0.331399 -0.0338158 -0.0145005 -0.0665745 0.3838959 -0.8878315 -0.1688461 0.1732622 -0.1430064 -0.956723 -0.1358832 0.1719532 -0.1659374 -1.0777077 0.4019467 0.0483873 -0.057132 0.0167756 0.3573615 0.0082584 -0.0541898 0.0592639 0.3368946 79.8764276|2.7976699|80.2200368|-4.0520892|-1.2046944|83.1395579 -0.000006759 -0.000002406 -0.000004638 0.000008338 0.000001149 0.000003387 0.000012088 -0.000009377 0.000001585 0.000010024 0.000001964 0.000009078 0.000000795 0.000002727 0.000008608 -0.000005297 0.000011177 0.000003498 -0.000007294 0.000006062 -0.000002659 0.000002766 -0.000009577 -0.000007215 0.000019551 0.000000172 0.000010069 0.000007324 0.000003110 0.000002432 -0.000006574 0.000003128 -0.000001517 -0.000012174 0.000003014 0.000000230 -0.000009759 0.000003016 0.000000666 -0.000005433 0.000007253 0.000003904 -0.000004446 0.000000169 -0.000009909 -0.000010951 0.000004128 -0.000003856 0.000009048 -0.000006964 0.000008137 0.000012473 -0.000002669 0.000001175 -0.000010859 -0.000010662 -0.000012503 -0.000000432 -0.000008598 -0.000016637 -0.000000244 0.000000064 0.000004387 -0.000002183 0.000003120 0.000001778 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1166,1.1465,-.0163;.3519,2.3746,-.4781;.9312,.4248,.6011;-1.1669,1.318,.9052;-.6537,.3838,-1.1854;-.977,-.5748,-.9773;-.0044,.3452,-1.9767;2.5142,.2783,-.4997;-2.056,.099,3.7693;-2.154,-1.6647,2.2862;1.0668,.2717,-3.0847;1.0841,1.1055,-3.5727;-1.4507,-1.9868,-.7554;-1.8294,-2.1267,.1506;1.8912,.2634,-2.5427;-.6955,-2.586,-.8175;-1.4152,-.3261,3.1852;-1.2704,.3109,2.4661;3.1075,.1476,-1.2575;3.6886,.919,-1.2544;-2.5445,-2.3438,1.6904;-2.2786,-3.1943,2.0613; Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1166,1.1465,-.0163;.3519,2.3746,-.4781;.9312,.4248,.6011;-1.1669,1.318,.9052;-.6537,.3838,-1.1854;-.977,-.5748,-.9773;-.0044,.3452,-1.9767;2.5142,.2783,-.4997;-2.056,.099,3.7693;-2.154,-1.6647,2.2862;1.0668,.2717,-3.0847;1.0841,1.1055,-3.5727;-1.4507,-1.9868,-.7554;-1.8294,-2.1267,.1506;1.8912,.2634,-2.5427;-.6955,-2.586,-.8175;-1.4152,-.3261,3.1852;-1.2704,.3109,2.4661;3.1075,.1476,-1.2575;3.6886,.919,-1.2544;-2.5445,-2.3438,1.6904;-2.2786,-3.1943,2.0613; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF99 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 661.2588600088 22 22 22 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) -0.0201588135 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393195 0.000000 1.414214 2.302615 0.000000 1.407722 2.310099 2.300454 0.000000 1.495607 2.339786 2.388591 2.346652 0.000000 2.150905 3.273193 2.670531 2.676314 1.032827 0.000000 2.120738 2.547728 2.743477 3.256228 1.024318 1.670643 0.000000 2.812279 3.011786 1.933761 4.074978 3.243020 3.625493 2.920465 0.000000 4.380554 5.386709 4.366511 3.237198 5.157183 4.914101 6.106201 6.256470 0.000000 4.166009 5.498834 4.089524 3.431961 4.301139 3.636501 5.180072 5.773161 2.306440 0.000000 3.403027 3.424521 3.691544 4.690780 2.565146 3.055266 1.542884 2.962684 7.533849 6.555201 0.000000 3.753836 3.423918 4.231780 5.016360 3.039737 3.715842 2.076098 3.488994 8.048490 7.244786 0.966229 0.000000 3.484740 4.727345 3.650959 3.709471 2.537691 1.505792 3.003568 4.573442 5.018978 3.138521 4.106589 4.891258 0.000000 3.697987 5.041305 3.786049 3.588079 3.077312 2.099342 3.737155 5.007410 4.254381 2.209008 4.960624 5.727020 0.991945 0.000000 3.345679 3.329993 3.291113 4.727779 2.886721 3.373320 1.979928 2.135931 7.446360 6.587877 0.986672 1.556100 4.407472 5.177792 0.000000 3.861155 5.081309 3.704574 4.293202 2.992820 2.037097 3.226944 4.313623 5.486284 3.551016 4.051219 4.938131 0.966032 1.560192 4.217381 0.000000 3.755640 4.882275 3.570280 2.821935 4.492908 4.192891 5.393150 5.420752 0.965651 1.773610 6.769765 7.346137 4.276413 3.552777 6.639935 4.652636 0.000000 2.862135 3.944480 2.887558 1.860457 3.703939 3.567582 4.619758 4.808390 1.536343 2.171705 6.022918 6.530110 3.961116 3.408220 5.923336 4.416470 0.971576 0.000000 3.596297 3.627724 2.875380 4.931282 3.769336 4.157333 3.200010 0.971219 7.206427 6.597463 2.742076 3.220603 5.058162 5.615055 1.773337 4.704168 6.357447 5.749608 0.000000 4.008066 3.722258 3.360190 5.329077 4.375747 4.906736 3.806454 1.536025 7.675325 7.304018 3.262403 3.491862 5.924975 6.457524 2.306592 5.629982 6.878224 6.229287 0.965801 0.000000 4.581452 5.945996 4.575172 3.990416 4.391521 3.564175 5.208699 6.104320 3.244638 0.984208 6.533325 7.263954 2.702987 1.711569 6.662750 3.125286 2.753293 3.045112 6.844177 7.626935 0.000000 5.275747 6.661917 5.053035 4.788930 5.097531 4.217772 5.831456 6.448971 3.716534 1.551080 7.048912 7.844674 3.174563 2.234400 7.109179 3.341309 3.199210 3.669767 7.154977 7.970067 0.965219 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.422,-.8802,-.4911;-1.4758,-1.6585,-.9653;-.4257,-.8624,.923;.8164,-1.3722,-.945;-.5885,.5056,-1.0282;.1041,1.1954,-.6946;-1.5274,.8873,-.8801;-2.1384,-.3791,1.6796;3.7563,-1.9435,.2837;3.453,.338,.434;-2.94,1.4084,-.5431;-3.5783,1.0364,-1.1658;1.0656,2.2609,-.239;1.9707,1.904,-.0458;-3.1054,.9485,.3141;.7499,2.6352,.5937;3.1009,-1.378,.7116;2.2949,-1.4814,.179;-2.9856,.0653,1.8472;-3.6357,-.6475,1.8927;3.5477,1.2938,.2193;3.93,1.6976,1.0082; 1.0999012 0.5244404 0.4500675 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= 292 RedAO= T EigKep= 2.49D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588061467343 -783.588061467 1 7.810555506521e+02 -3.181857158481e+03 9.559638222102e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT113.100S Wed Oct 12 14:48:44 2022 -24.65811 -24.65498 -24.65122 -19.16700 -19.13795 -19.13590 -19.13534 -19.13302 -19.12648 -6.87407 -1.21268 -1.16987 -1.16639 -1.06725 -1.03076 -1.02719 -1.02087 -1.01580 -1.00658 -0.59770 -0.58520 -0.54820 -0.54601 -0.54381 -0.54062 -0.53346 -0.53073 -0.51274 -0.50391 -0.44420 -0.43278 -0.42935 -0.42535 -0.41241 -0.41037 -0.40838 -0.39877 -0.39412 -0.38660 -0.37952 -0.37228 -0.34131 -0.33595 -0.33030 -0.32997 -0.32558 -0.00552 0.01404 0.02726 0.03281 0.06688 0.06950 0.08370 0.10283 0.10552 0.11960 0.12316 0.13478 0.13927 0.14567 0.15387 0.15939 0.16742 0.17081 0.17377 0.17772 0.18159 0.18945 0.20200 0.20390 0.21110 0.21560 0.22767 0.23355 0.24497 0.24701 0.25369 0.26626 0.26861 0.27115 0.27465 0.27727 0.28120 0.28554 0.29963 0.30315 0.30559 0.31913 0.33009 0.33721 0.34692 0.35367 0.37100 0.37370 0.38050 0.40663 0.42944 0.44111 0.47194 0.47732 0.48937 0.50141 0.50305 0.50730 0.52356 0.52550 0.53560 0.54863 0.56940 0.58220 0.59535 0.60469 0.62364 0.64235 0.66467 0.67041 0.67571 0.75419 0.91506 0.92971 0.95121 0.96206 0.97060 0.98164 0.98220 0.99618 1.00142 1.01096 1.01847 1.02888 1.03468 1.07394 1.07741 1.09168 1.10351 1.10538 1.12702 1.18087 1.21958 1.22651 1.23969 1.26382 1.26724 1.28157 1.29888 1.31315 1.31665 1.33306 1.34060 1.34426 1.36717 1.37893 1.38270 1.38551 1.38877 1.39993 1.40952 1.42073 1.43308 1.45405 1.45893 1.47557 1.49172 1.51530 1.55423 1.56997 1.58928 1.59586 1.60909 1.62632 1.63705 1.65765 1.69439 1.69848 1.74327 1.76571 1.78130 1.81657 1.86960 1.94820 1.98813 2.00419 2.01663 2.01995 2.02501 2.03470 2.05288 2.10052 2.18502 2.21482 2.26725 2.28049 2.30927 2.33935 2.35386 2.36707 2.40059 2.42022 2.56907 2.59437 2.59717 2.61171 2.65518 2.69468 2.70306 2.71903 2.75029 2.77646 2.82319 2.86816 3.08232 3.08747 3.09285 3.10856 3.11338 3.12273 3.13423 3.15546 3.16772 3.20647 3.22858 3.27036 3.28946 3.29888 3.30543 3.32412 3.33299 3.44914 3.60857 3.67313 3.68347 3.69441 3.71748 3.77278 3.78068 3.79455 3.80113 3.81372 3.82085 3.84196 3.87006 3.88020 3.89013 3.90226 3.90821 3.91247 3.91829 3.95120 3.96592 4.08075 4.23433 4.25645 4.37368 4.63824 4.64960 4.97606 4.98624 4.99539 5.00167 5.00627 5.08518 5.34297 5.36494 5.37513 5.39429 5.41692 5.53826 5.61387 5.63320 5.64715 5.65882 5.66408 5.76951 6.30271 6.31845 6.35761 6.38540 6.41468 6.44936 6.51296 6.59777 6.64857 14.54058 49.86457 49.86900 49.88195 49.89654 49.92451 49.95166 66.81944 66.83005 66.84851 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 B F F F O H H H H H O H O H H H O H O H O H 0.886004 -0.400501 -0.383133 -0.403179 -0.876363 0.594647 0.569304 0.309332 0.325073 0.426689 -0.743481 0.329755 -0.773825 0.470708 0.434382 0.325784 -0.688144 0.347601 -0.640846 0.317977 -0.750312 0.322529 0.00000 -0.8888 1.4627 2.3930 2.9421 -37.1739 -63.9084 -66.1739 1.1598 6.7266 3.4897 18.5782 -8.1563 -10.4218 1.1598 6.7266 3.4897 -29.2064 -7.6218 -6.5758 29.0160 -37.2565 14.3198 -3.6606 5.0011 23.9994 40.2776 -1327.6155 -704.9394 -393.9494 -8.0997 106.3580 -1.1681 50.7903 31.9737 -4.6160 -380.0097 -338.6505 -179.6715 17.0343 12.4376 41.9963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF99 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5880615 RMSD=2.516e-09 Dipole=0.8220086,-0.8000224,-0.1551434 Quadrupole=-3.9560894,0.3936737,3.5624157,4.7353686,-9.2739719,-7.3214237 PG=C01 [X(B1F3H12O6)] 0 -0.1166304186 1.1464813343 -0.0163464426 0 0.3518736542 2.3745859504 -0.478143397 0 0.9311850579 0.4248214864 0.6011403214 0 -1.1668674857 1.3180219974 0.9052053965 0 -0.6537106212 0.3838172358 -1.1854187459 0 -0.9769604002 -0.5747913429 -0.9773062174 0 -0.0043556917 0.3451904463 -1.9766668232 0 2.5142326008 0.2782576296 -0.499728775 0 -2.0559779387 0.0990072268 3.7692824692 0 -2.1540307254 -1.664695176 2.2862429239 0 1.0667554741 0.271739419 -3.0847363561 0 1.0840694159 1.1054974774 -3.5727386778 0 -1.4506725666 -1.9868045833 -0.7554422221 0 -1.829448711 -2.1266657238 0.1506059528 0 1.8911713308 0.2634304352 -2.5427110545 0 -0.6954847241 -2.5860137428 -0.817549766 0 -1.4152157449 -0.3261417736 3.1851980866 0 -1.2703989217 0.3109440005 2.4660941651 0 3.1075269465 0.1476201575 -1.2574902342 0 3.6886323382 0.9190335373 -1.2544234044 0 -2.5444970042 -2.3438081981 1.6904184848 0 -2.2786116512 -3.1943192061 2.0613419399 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1166,1.1465,-.0163;.3519,2.3746,-.4781;.9312,.4248,.6011;-1.1669,1.318,.9052;-.6537,.3838,-1.1854;-.977,-.5748,-.9773;-.0044,.3452,-1.9767;2.5142,.2783,-.4997;-2.056,.099,3.7693;-2.154,-1.6647,2.2862;1.0668,.2717,-3.0847;1.0841,1.1055,-3.5727;-1.4507,-1.9868,-.7554;-1.8294,-2.1267,.1506;1.8912,.2634,-2.5427;-.6955,-2.586,-.8175;-1.4152,-.3261,3.1852;-1.2704,.3109,2.4661;3.1075,.1476,-1.2575;3.6886,.919,-1.2544;-2.5445,-2.3438,1.6904;-2.2786,-3.1943,2.0613; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF99 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 661.2588600088 22 22 22 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) -0.0201588135 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393195 0.000000 1.414214 2.302615 0.000000 1.407722 2.310099 2.300454 0.000000 1.495607 2.339786 2.388591 2.346652 0.000000 2.150905 3.273193 2.670531 2.676314 1.032827 0.000000 2.120738 2.547728 2.743477 3.256228 1.024318 1.670643 0.000000 2.812279 3.011786 1.933761 4.074978 3.243020 3.625493 2.920465 0.000000 4.380554 5.386709 4.366511 3.237198 5.157183 4.914101 6.106201 6.256470 0.000000 4.166009 5.498834 4.089524 3.431961 4.301139 3.636501 5.180072 5.773161 2.306440 0.000000 3.403027 3.424521 3.691544 4.690780 2.565146 3.055266 1.542884 2.962684 7.533849 6.555201 0.000000 3.753836 3.423918 4.231780 5.016360 3.039737 3.715842 2.076098 3.488994 8.048490 7.244786 0.966229 0.000000 3.484740 4.727345 3.650959 3.709471 2.537691 1.505792 3.003568 4.573442 5.018978 3.138521 4.106589 4.891258 0.000000 3.697987 5.041305 3.786049 3.588079 3.077312 2.099342 3.737155 5.007410 4.254381 2.209008 4.960624 5.727020 0.991945 0.000000 3.345679 3.329993 3.291113 4.727779 2.886721 3.373320 1.979928 2.135931 7.446360 6.587877 0.986672 1.556100 4.407472 5.177792 0.000000 3.861155 5.081309 3.704574 4.293202 2.992820 2.037097 3.226944 4.313623 5.486284 3.551016 4.051219 4.938131 0.966032 1.560192 4.217381 0.000000 3.755640 4.882275 3.570280 2.821935 4.492908 4.192891 5.393150 5.420752 0.965651 1.773610 6.769765 7.346137 4.276413 3.552777 6.639935 4.652636 0.000000 2.862135 3.944480 2.887558 1.860457 3.703939 3.567582 4.619758 4.808390 1.536343 2.171705 6.022918 6.530110 3.961116 3.408220 5.923336 4.416470 0.971576 0.000000 3.596297 3.627724 2.875380 4.931282 3.769336 4.157333 3.200010 0.971219 7.206427 6.597463 2.742076 3.220603 5.058162 5.615055 1.773337 4.704168 6.357447 5.749608 0.000000 4.008066 3.722258 3.360190 5.329077 4.375747 4.906736 3.806454 1.536025 7.675325 7.304018 3.262403 3.491862 5.924975 6.457524 2.306592 5.629982 6.878224 6.229287 0.965801 0.000000 4.581452 5.945996 4.575172 3.990416 4.391521 3.564175 5.208699 6.104320 3.244638 0.984208 6.533325 7.263954 2.702987 1.711569 6.662750 3.125286 2.753293 3.045112 6.844177 7.626935 0.000000 5.275747 6.661917 5.053035 4.788930 5.097531 4.217772 5.831456 6.448971 3.716534 1.551080 7.048912 7.844674 3.174563 2.234400 7.109179 3.341309 3.199210 3.669767 7.154977 7.970067 0.965219 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.422,-.8802,-.4911;-1.4758,-1.6585,-.9653;-.4257,-.8624,.923;.8164,-1.3722,-.945;-.5885,.5056,-1.0282;.1041,1.1954,-.6946;-1.5274,.8873,-.8801;-2.1384,-.3791,1.6796;3.7563,-1.9435,.2837;3.453,.338,.434;-2.94,1.4084,-.5431;-3.5783,1.0364,-1.1658;1.0656,2.2609,-.239;1.9707,1.904,-.0458;-3.1054,.9485,.3141;.7499,2.6352,.5937;3.1009,-1.378,.7116;2.2949,-1.4814,.179;-2.9856,.0653,1.8472;-3.6357,-.6475,1.8927;3.5477,1.2938,.2193;3.93,1.6976,1.0082; 1.0999012 0.5244404 0.4500675 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= 292 RedAO= T EigKep= 2.49D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588061467343 -783.588061467 1 7.810555506521e+02 -3.181857158481e+03 9.559638222102e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 7.8971 157.00 0.0527 0.000 44 47 -0.11430 46 47 0.62061 46 48 0.27236 -783.297847905 2 Singlet-A 7.9250 156.45 0.0634 0.000 44 47 0.33506 44 48 -0.14221 45 47 0.55043 45 48 -0.19431 3 Singlet-A 7.9885 155.20 0.0372 0.000 44 47 0.51338 44 48 0.25107 45 47 -0.32931 45 48 -0.17482 46 47 0.10737 4 Singlet-A 8.1271 152.56 0.0975 0.000 42 48 -0.12757 43 47 0.66026 43 49 0.12224 5 Singlet-A 8.2556 150.18 0.0556 0.000 42 47 0.65051 42 48 -0.14251 43 48 -0.16498 6 Singlet-A 8.5841 144.44 0.0089 0.000 46 47 -0.30086 46 48 0.61154 46 52 0.11048 7 Singlet-A 8.6555 143.24 0.0163 0.000 44 47 -0.29010 44 48 0.46420 45 47 0.16297 45 48 -0.35447 8 Singlet-A 8.7051 142.43 0.0136 0.000 44 47 0.12478 44 48 0.37922 45 47 0.22287 45 48 0.51505 9 Singlet-A 8.8527 140.05 0.0062 0.000 41 47 -0.16657 42 47 0.18990 43 48 0.62982 10 Singlet-A 8.9350 138.76 0.0188 0.000 46 48 -0.11299 46 49 0.66195 46 52 0.12321 11 Singlet-A 8.9706 138.21 0.0091 0.000 42 47 0.14692 42 48 0.61610 43 47 0.15280 45 49 -0.10916 45 50 0.13647 12 Singlet-A 9.0449 137.08 0.0012 0.000 41 47 0.11873 42 48 -0.10285 43 48 0.14676 44 48 0.10505 44 49 0.50564 45 49 -0.39139 13 Singlet-A 9.0989 136.26 0.0198 0.000 41 47 0.40014 42 49 0.11159 43 48 0.13204 43 49 -0.35675 44 49 -0.32058 45 49 -0.17042 14 Singlet-A 9.1062 136.15 0.0180 0.000 41 47 0.28887 42 48 0.15698 43 48 0.11388 43 49 -0.13538 44 49 0.24899 44 50 -0.14134 45 49 0.45064 45 50 -0.23281 15 Singlet-A 9.1667 135.26 0.0027 0.000 41 47 0.26806 43 49 0.20963 44 49 0.14061 44 50 0.27708 45 49 0.19951 45 50 0.44944 16 Singlet-A 9.1838 135.00 0.0051 0.000 41 47 0.34588 42 48 0.13894 43 49 0.45306 44 49 -0.13674 44 50 -0.12564 45 49 -0.19601 45 50 -0.21041 17 Singlet-A 9.2011 134.75 0.0004 0.000 46 50 0.69195 18 Singlet-A 9.2888 133.48 0.0063 0.000 40 47 0.11234 43 50 -0.15958 44 50 0.56985 45 50 -0.34715 19 Singlet-A 9.3247 132.96 0.0117 0.000 40 47 0.65391 20 Singlet-A 9.3514 132.58 0.0039 0.000 42 49 -0.27379 42 50 0.24500 43 50 0.56001 44 50 0.14292 PT5143.800S Wed Oct 12 14:59:28 2022 -24.65811 -24.65498 -24.65122 -19.16700 -19.13795 -19.13590 -19.13534 -19.13302 -19.12648 -6.87407 -1.21268 -1.16987 -1.16639 -1.06725 -1.03076 -1.02719 -1.02087 -1.01580 -1.00658 -0.59770 -0.58520 -0.54820 -0.54601 -0.54381 -0.54062 -0.53346 -0.53073 -0.51274 -0.50391 -0.44420 -0.43278 -0.42935 -0.42535 -0.41241 -0.41037 -0.40838 -0.39877 -0.39412 -0.38660 -0.37952 -0.37228 -0.34131 -0.33595 -0.33030 -0.32997 -0.32558 -0.00552 0.01404 0.02726 0.03281 0.06688 0.06950 0.08370 0.10283 0.10552 0.11960 0.12316 0.13478 0.13927 0.14567 0.15387 0.15939 0.16742 0.17081 0.17377 0.17772 0.18159 0.18945 0.20200 0.20390 0.21110 0.21560 0.22767 0.23355 0.24497 0.24701 0.25369 0.26626 0.26861 0.27115 0.27465 0.27727 0.28120 0.28554 0.29963 0.30315 0.30559 0.31913 0.33009 0.33721 0.34692 0.35367 0.37100 0.37370 0.38050 0.40663 0.42944 0.44111 0.47194 0.47732 0.48937 0.50141 0.50305 0.50730 0.52356 0.52550 0.53560 0.54863 0.56940 0.58220 0.59535 0.60469 0.62364 0.64235 0.66467 0.67041 0.67571 0.75419 0.91506 0.92971 0.95121 0.96206 0.97060 0.98164 0.98220 0.99618 1.00142 1.01096 1.01847 1.02888 1.03468 1.07394 1.07741 1.09168 1.10351 1.10538 1.12702 1.18087 1.21958 1.22651 1.23969 1.26382 1.26724 1.28157 1.29888 1.31315 1.31665 1.33306 1.34060 1.34426 1.36717 1.37893 1.38270 1.38551 1.38877 1.39993 1.40952 1.42073 1.43308 1.45405 1.45893 1.47557 1.49172 1.51530 1.55423 1.56997 1.58928 1.59586 1.60909 1.62632 1.63705 1.65765 1.69439 1.69848 1.74327 1.76571 1.78130 1.81657 1.86960 1.94820 1.98813 2.00419 2.01663 2.01995 2.02501 2.03470 2.05288 2.10052 2.18502 2.21482 2.26725 2.28049 2.30927 2.33935 2.35386 2.36707 2.40059 2.42022 2.56907 2.59437 2.59717 2.61171 2.65518 2.69468 2.70306 2.71903 2.75029 2.77646 2.82319 2.86816 3.08232 3.08747 3.09285 3.10856 3.11338 3.12273 3.13423 3.15546 3.16772 3.20647 3.22858 3.27036 3.28946 3.29888 3.30543 3.32412 3.33299 3.44914 3.60857 3.67313 3.68347 3.69441 3.71748 3.77278 3.78068 3.79455 3.80113 3.81372 3.82085 3.84196 3.87006 3.88020 3.89013 3.90226 3.90821 3.91247 3.91829 3.95120 3.96592 4.08075 4.23433 4.25645 4.37368 4.63824 4.64960 4.97606 4.98624 4.99539 5.00167 5.00627 5.08518 5.34297 5.36494 5.37513 5.39429 5.41692 5.53826 5.61387 5.63320 5.64715 5.65882 5.66408 5.76951 6.30271 6.31845 6.35761 6.38540 6.41468 6.44936 6.51296 6.59777 6.64857 14.54058 49.86457 49.86900 49.88195 49.89654 49.92451 49.95166 66.81944 66.83005 66.84851 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 B F F F O H H H H H O H O H H H O H O H O H 0.886004 -0.400501 -0.383133 -0.403179 -0.876363 0.594647 0.569304 0.309332 0.325073 0.426689 -0.743481 0.329755 -0.773825 0.470708 0.434382 0.325784 -0.688144 0.347601 -0.640846 0.317977 -0.750312 0.322529 -0.00000 -0.8888 1.4627 2.3930 2.9421 -37.1739 -63.9084 -66.1739 1.1598 6.7266 3.4897 18.5782 -8.1563 -10.4218 1.1598 6.7266 3.4897 -29.2064 -7.6218 -6.5758 29.0160 -37.2565 14.3198 -3.6606 5.0011 23.9994 40.2776 -1327.6155 -704.9394 -393.9494 -8.0997 106.3580 -1.1681 50.7903 31.9737 -4.6160 -380.0097 -338.6505 -179.6715 17.0343 12.4376 41.9963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF99 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5880615 RMSD=2.516e-09 PG=C01 [X(B1F3H12O6)] 0 -0.1166304186 1.1464813343 -0.0163464426 0 0.3518736542 2.3745859504 -0.478143397 0 0.9311850579 0.4248214864 0.6011403214 0 -1.1668674857 1.3180219974 0.9052053965 0 -0.6537106212 0.3838172358 -1.1854187459 0 -0.9769604002 -0.5747913429 -0.9773062174 0 -0.0043556917 0.3451904463 -1.9766668232 0 2.5142326008 0.2782576296 -0.499728775 0 -2.0559779387 0.0990072268 3.7692824692 0 -2.1540307254 -1.664695176 2.2862429239 0 1.0667554741 0.271739419 -3.0847363561 0 1.0840694159 1.1054974774 -3.5727386778 0 -1.4506725666 -1.9868045833 -0.7554422221 0 -1.829448711 -2.1266657238 0.1506059528 0 1.8911713308 0.2634304352 -2.5427110545 0 -0.6954847241 -2.5860137428 -0.817549766 0 -1.4152157449 -0.3261417736 3.1851980866 0 -1.2703989217 0.3109440005 2.4660941651 0 3.1075269465 0.1476201575 -1.2574902342 0 3.6886323382 0.9190335373 -1.2544234044 0 -2.5444970042 -2.3438081981 1.6904184848 0 -2.2786116512 -3.1943192061 2.0613419399 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1166,1.1465,-.0163;.3519,2.3746,-.4781;.9312,.4248,.6011;-1.1669,1.318,.9052;-.6537,.3838,-1.1854;-.977,-.5748,-.9773;-.0044,.3452,-1.9767;2.5142,.2783,-.4997;-2.056,.099,3.7693;-2.154,-1.6647,2.2862;1.0668,.2717,-3.0847;1.0841,1.1055,-3.5727;-1.4507,-1.9868,-.7554;-1.8294,-2.1267,.1506;1.8912,.2634,-2.5427;-.6955,-2.586,-.8175;-1.4152,-.3261,3.1852;-1.2704,.3109,2.4661;3.1075,.1476,-1.2575;3.6886,.919,-1.2544;-2.5445,-2.3438,1.6904;-2.2786,-3.1943,2.0613; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF99 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 661.2588600088 22 22 22 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) -0.0201588135 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393195 0.000000 1.414214 2.302615 0.000000 1.407722 2.310099 2.300454 0.000000 1.495607 2.339786 2.388591 2.346652 0.000000 2.150905 3.273193 2.670531 2.676314 1.032827 0.000000 2.120738 2.547728 2.743477 3.256228 1.024318 1.670643 0.000000 2.812279 3.011786 1.933761 4.074978 3.243020 3.625493 2.920465 0.000000 4.380554 5.386709 4.366511 3.237198 5.157183 4.914101 6.106201 6.256470 0.000000 4.166009 5.498834 4.089524 3.431961 4.301139 3.636501 5.180072 5.773161 2.306440 0.000000 3.403027 3.424521 3.691544 4.690780 2.565146 3.055266 1.542884 2.962684 7.533849 6.555201 0.000000 3.753836 3.423918 4.231780 5.016360 3.039737 3.715842 2.076098 3.488994 8.048490 7.244786 0.966229 0.000000 3.484740 4.727345 3.650959 3.709471 2.537691 1.505792 3.003568 4.573442 5.018978 3.138521 4.106589 4.891258 0.000000 3.697987 5.041305 3.786049 3.588079 3.077312 2.099342 3.737155 5.007410 4.254381 2.209008 4.960624 5.727020 0.991945 0.000000 3.345679 3.329993 3.291113 4.727779 2.886721 3.373320 1.979928 2.135931 7.446360 6.587877 0.986672 1.556100 4.407472 5.177792 0.000000 3.861155 5.081309 3.704574 4.293202 2.992820 2.037097 3.226944 4.313623 5.486284 3.551016 4.051219 4.938131 0.966032 1.560192 4.217381 0.000000 3.755640 4.882275 3.570280 2.821935 4.492908 4.192891 5.393150 5.420752 0.965651 1.773610 6.769765 7.346137 4.276413 3.552777 6.639935 4.652636 0.000000 2.862135 3.944480 2.887558 1.860457 3.703939 3.567582 4.619758 4.808390 1.536343 2.171705 6.022918 6.530110 3.961116 3.408220 5.923336 4.416470 0.971576 0.000000 3.596297 3.627724 2.875380 4.931282 3.769336 4.157333 3.200010 0.971219 7.206427 6.597463 2.742076 3.220603 5.058162 5.615055 1.773337 4.704168 6.357447 5.749608 0.000000 4.008066 3.722258 3.360190 5.329077 4.375747 4.906736 3.806454 1.536025 7.675325 7.304018 3.262403 3.491862 5.924975 6.457524 2.306592 5.629982 6.878224 6.229287 0.965801 0.000000 4.581452 5.945996 4.575172 3.990416 4.391521 3.564175 5.208699 6.104320 3.244638 0.984208 6.533325 7.263954 2.702987 1.711569 6.662750 3.125286 2.753293 3.045112 6.844177 7.626935 0.000000 5.275747 6.661917 5.053035 4.788930 5.097531 4.217772 5.831456 6.448971 3.716534 1.551080 7.048912 7.844674 3.174563 2.234400 7.109179 3.341309 3.199210 3.669767 7.154977 7.970067 0.965219 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.422,-.8802,-.4911;-1.4758,-1.6585,-.9653;-.4257,-.8624,.923;.8164,-1.3722,-.945;-.5885,.5056,-1.0282;.1041,1.1954,-.6946;-1.5274,.8873,-.8801;-2.1384,-.3791,1.6796;3.7563,-1.9435,.2837;3.453,.338,.434;-2.94,1.4084,-.5431;-3.5783,1.0364,-1.1658;1.0656,2.2609,-.239;1.9707,1.904,-.0458;-3.1054,.9485,.3141;.7499,2.6352,.5937;3.1009,-1.378,.7116;2.2949,-1.4814,.179;-2.9856,.0653,1.8472;-3.6357,-.6475,1.8927;3.5477,1.2938,.2193;3.93,1.6976,1.0082; 1.0999012 0.5244404 0.4500675 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= 498 RedAO= T EigKep= 5.04D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.592687480319 -783.626746048774 -0.034058568455 -783.626906602937 -0.000160554164 -783.627065951135 -0.000159348198 -783.627075453108 -0.000009501973 -783.627076259652 -0.000000806544 -783.627076290966 -0.000000031314 -783.627076300265 -0.000000009299 -783.627076300310 -0.000000000045 -783.627076300333 -0.000000000022 -783.627076300 10 7.809473360514e+02 -3.182069663755e+03 9.562455272519e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2426.500S Wed Oct 12 15:04:32 2022 -24.65608 -24.65284 -24.64907 -19.16488 -19.13754 -19.13556 -19.13500 -19.13273 -19.12622 -6.86343 -1.20864 -1.16661 -1.16303 -1.06493 -1.02957 -1.02599 -1.01966 -1.01447 -1.00544 -0.59417 -0.58290 -0.54664 -0.54431 -0.54200 -0.53913 -0.53209 -0.52863 -0.50983 -0.50099 -0.44333 -0.43143 -0.42791 -0.42520 -0.41193 -0.40987 -0.40798 -0.39809 -0.39359 -0.38639 -0.37881 -0.37173 -0.34121 -0.33593 -0.33051 -0.33014 -0.32580 -0.00600 0.01343 0.02656 0.03171 0.06473 0.06781 0.08129 0.09948 0.10349 0.11683 0.12105 0.13224 0.13689 0.14362 0.15181 0.15673 0.16462 0.16560 0.17076 0.17621 0.17678 0.18689 0.19884 0.20072 0.20328 0.21180 0.22317 0.22944 0.23505 0.24130 0.24541 0.25113 0.25760 0.26312 0.26815 0.27171 0.27748 0.27877 0.29195 0.29618 0.29746 0.30184 0.31683 0.32047 0.34019 0.34648 0.35958 0.36982 0.37265 0.38960 0.39339 0.39919 0.41390 0.44306 0.45410 0.46481 0.47204 0.48498 0.49252 0.49887 0.50761 0.51411 0.52108 0.53147 0.53675 0.54999 0.56057 0.56482 0.58644 0.59163 0.60368 0.61373 0.62191 0.63479 0.65348 0.65797 0.66454 0.66655 0.69115 0.70508 0.70951 0.71930 0.73208 0.75117 0.76327 0.77144 0.79262 0.80533 0.81463 0.82474 0.84264 0.84609 0.84710 0.85705 0.87391 0.87464 0.90130 0.90423 0.91608 0.92575 0.93768 0.94566 0.95630 0.97610 0.98518 0.98898 1.00659 1.01759 1.02336 1.03354 1.03708 1.04063 1.05697 1.06713 1.07692 1.08020 1.09219 1.10188 1.11390 1.12174 1.12829 1.13960 1.15359 1.16603 1.17478 1.18494 1.19280 1.19735 1.21330 1.21530 1.22746 1.25133 1.26296 1.26427 1.27476 1.27647 1.28702 1.29207 1.30368 1.30930 1.32203 1.34229 1.35687 1.36453 1.37154 1.38597 1.38842 1.40187 1.41851 1.42754 1.43979 1.44602 1.45902 1.47183 1.48482 1.50116 1.51846 1.53200 1.54244 1.55093 1.56134 1.57342 1.58305 1.59672 1.61052 1.62125 1.63005 1.64317 1.66317 1.66638 1.68103 1.69738 1.71306 1.71556 1.74822 1.76947 1.77675 1.79398 1.81071 1.84060 1.85683 1.89582 1.90726 1.94399 1.99966 2.02558 2.06336 2.08874 2.13296 2.17001 2.18812 2.21839 2.23042 2.25508 2.26895 2.30327 2.33356 2.34305 2.40272 2.52339 2.58917 2.62054 2.63272 2.67816 2.69967 2.71830 2.76286 2.76781 2.77394 2.78652 2.80006 2.81020 2.82756 2.83389 2.85862 2.87808 2.97202 3.05355 3.10158 3.12303 3.13857 3.15401 3.17319 3.18307 3.19277 3.20711 3.27814 3.28792 3.29253 3.30810 3.31925 3.32996 3.34969 3.37903 3.39245 3.40081 3.41292 3.43190 3.44067 3.45459 3.46659 3.48918 3.49358 3.51281 3.53217 3.53977 3.59922 3.61111 3.65026 3.67821 3.71852 3.76906 3.78613 3.80438 3.82065 3.84075 4.00332 4.01960 4.02333 4.03946 4.04883 4.08230 4.09608 4.13881 4.15718 4.17114 4.18916 4.23011 4.26310 4.28189 4.29893 4.32223 4.33524 4.34995 4.42642 4.60759 4.62645 4.63094 4.63473 4.63912 4.64945 4.66954 4.67588 4.69229 4.70040 4.71703 4.73841 4.74992 4.75649 4.79045 4.81063 4.82276 4.84321 4.84427 4.85165 4.88265 4.89344 4.94481 4.96187 4.97553 4.98571 5.01084 5.01886 5.03014 5.04802 5.06658 5.07783 5.10347 5.12338 5.13795 5.15355 5.16776 5.17522 5.19019 5.19677 5.21973 5.25829 5.26582 5.28109 5.29080 5.29741 5.31636 5.32034 5.35002 5.37373 5.37700 5.39897 5.41296 5.43324 5.43773 5.45460 5.46400 5.48022 5.48327 5.55745 5.57062 5.58328 5.59563 5.59880 5.60592 5.63428 5.64992 5.68846 5.70021 5.70511 5.72556 5.75083 5.75679 5.80097 5.80570 5.81508 5.87567 5.90403 5.94576 6.08299 6.38785 6.45052 6.48546 6.51820 6.54362 6.56916 6.64188 6.64425 6.64961 6.65708 6.68397 6.71800 6.72407 6.75166 6.77350 6.78248 6.85948 6.89988 6.91491 6.93302 6.93734 6.95210 6.97403 6.99043 6.99518 7.00997 7.02398 7.04305 7.04777 7.08683 7.09329 7.14001 7.16982 7.22762 7.34259 7.37037 7.39784 7.43549 7.45379 7.64729 8.03734 8.05040 14.36128 14.36787 14.38363 14.38426 14.39478 14.40314 14.41090 14.41460 14.41928 14.43008 14.43927 14.44024 14.44530 14.44889 14.45469 14.46159 14.49218 14.57831 14.66276 14.66683 14.66912 14.67471 14.68432 14.77421 14.94390 15.04101 15.04627 15.06048 15.07588 15.07651 16.00073 19.32934 19.34520 19.35316 19.36225 19.37038 19.38280 19.40286 19.43136 19.44116 19.46458 19.49739 19.54784 19.57688 19.61032 19.61765 49.99872 50.00447 50.01106 50.02206 50.03449 50.11346 66.98100 67.05761 67.07132 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 B F F F O H H H H H O H O H H H O H O H O H 1.187225 -0.416242 -0.457352 -0.409170 -1.202559 0.707790 0.656183 0.365667 0.298001 0.496589 -0.796187 0.289215 -0.813910 0.524486 0.497473 0.295321 -0.727046 0.394779 -0.680366 0.290272 -0.799001 0.298834 -0.00000 -0.8404 1.7072 2.3167 2.9980 -37.0716 -63.3018 -65.4401 0.8938 6.4402 3.2501 18.1995 -8.0306 -10.1689 0.8938 6.4402 3.2501 -28.0752 -5.9370 -6.2562 28.2266 -35.0833 14.4292 -3.6494 5.3368 23.1355 38.5829 -1327.8491 -700.9866 -390.9227 -8.5673 101.7941 -1.6569 48.7193 31.0582 -3.9750 -376.5317 -334.4291 -178.1056 15.6615 11.8198 39.6762 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF99 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6270763 RMSD=2.812e-09 Dipole=0.7703403,-0.8675624,-0.2124266 Quadrupole=-3.7617966,0.1341163,3.6276803,4.5755871,-9.0840538,-7.0733346 PG=C01 [X(B1F3H12O6)] 0 -0.1166304186 1.1464813343 -0.0163464426 0 0.3518736542 2.3745859504 -0.478143397 0 0.9311850579 0.4248214864 0.6011403214 0 -1.1668674857 1.3180219974 0.9052053965 0 -0.6537106212 0.3838172358 -1.1854187459 0 -0.9769604002 -0.5747913429 -0.9773062174 0 -0.0043556917 0.3451904463 -1.9766668232 0 2.5142326008 0.2782576296 -0.499728775 0 -2.0559779387 0.0990072268 3.7692824692 0 -2.1540307254 -1.664695176 2.2862429239 0 1.0667554741 0.271739419 -3.0847363561 0 1.0840694159 1.1054974774 -3.5727386778 0 -1.4506725666 -1.9868045833 -0.7554422221 0 -1.829448711 -2.1266657238 0.1506059528 0 1.8911713308 0.2634304352 -2.5427110545 0 -0.6954847241 -2.5860137428 -0.817549766 0 -1.4152157449 -0.3261417736 3.1851980866 0 -1.2703989217 0.3109440005 2.4660941651 0 3.1075269465 0.1476201575 -1.2574902342 0 3.6886323382 0.9190335373 -1.2544234044 0 -2.5444970042 -2.3438081981 1.6904184848 0 -2.2786116512 -3.1943192061 2.0613419399