Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization acidity/ CONF28 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 -1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7354,-.1532,-.5124;1.676,-.7776,.7456;1.1806,-.4488,-1.313;-.4155,.8459,-.9986;-.2535,-1.3693,-.1433;1.5855,1.2492,-.1134;-3.0519,-.3304,-.1937;-2.3972,-1.0318,-.0272;2.2345,-1.0983,1.497;2.7076,-.3103,1.7754;-2.5063,.3734,-.5873;1.4422,2.5271,.7272;-.8866,-2.1038,.1194;-.7383,-2.2115,1.0634;-1.1543,1.479,-1.2565;-1.1103,2.1707,-.5897;2.0641,2.0752,.152; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187246/Gau-5357.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187246/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF28 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -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 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 13 10 15 17 14 16 1.6903 0.9626 1.5997 1.6103 1.6878 0.9896 1.0066 1.0046 0.9908 0.9738 0.9737 1.8581 0.9604 1.8703 0.9602 0.9617 0.9618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 2 3 3 3 4 4 5 8 2 5 5 8 4 4 11 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 11 10 8 14 14 11 16 16 12 104.3741 149.0077 83.8077 81.418 105.7673 104.0446 102.6461 95.7061 85.1425 151.9624 102.294 103.4337 94.0057 103.9766 105.5107 93.8451 103.9555 102.1335 103.8793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 1 7 7 1 1 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 9 15 13 17 13 15 9 15 13 17 13 15 14 7 7 10 4 5 14 7 7 10 4 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.6536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5592 178.62 179.3166 167.3619 167.7182 182.2887 177.3804 182.1806 182.0608 181.0453 180.6183 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 5 6 2 2 3 3 4 4 6 6 2 2 3 3 5 5 6 6 2 3 4 5 11 11 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 13 13 15 15 10 10 10 10 8 14 8 14 8 14 8 14 11 16 11 16 11 16 11 16 12 12 12 12 5 14 4 16 103.0113 -61.804 -153.8706 2.3505 137.3807 30.667 -119.3896 133.8967 -11.4771 -118.1908 78.1363 -28.5774 -76.2064 26.9364 117.0943 -139.7628 10.6512 113.7941 -141.1953 -38.0524 -97.2644 159.9549 54.9137 -37.8261 8.3543 112.9203 -6.9854 -111.2475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 204 A 198 A 304 204 276.9996238013 17 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= 198 RedAO= T EigKep= 4.27D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 35 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00050 0.00077 0.00308 0.00409 0.00493 0.00671 0.01206 0.01488 0.01643 0.01919 0.02367 0.02421 0.02672 0.02838 0.02934 0.03183 0.03872 0.04169 0.05289 0.05448 0.06177 0.07142 0.07287 0.07304 0.07869 0.08100 0.08534 0.08931 0.09604 0.09938 0.14304 0.16695 0.17021 0.42231 0.44632 0.48392 0.49103 0.51041 0.51850 0.54846 0.55140 0.55234 0.55456 0.55888 -3.38034237e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.18290 1.82250 3.10374 3.08981 3.19078 1.88601 1.90158 1.90308 1.88502 1.85027 1.84968 3.49393 1.82192 3.50064 1.82202 1.82263 1.82297 1.85762 2.52728 1.44931 1.41957 1.87983 1.89790 1.87293 1.63918 1.40770 2.50378 1.78718 1.82453 1.67990 1.83205 1.98135 1.67287 1.83042 1.98630 1.82399 3.11607 3.10489 3.09499 3.12575 2.91965 2.91261 3.15932 3.11966 3.15910 3.17456 3.18204 3.09958 1.78033 -1.12212 -2.62860 -0.06283 2.30886 0.28608 -2.13890 2.12151 -0.21924 -2.24201 1.15035 -0.87243 -1.22221 0.80401 2.15614 -2.10083 0.21897 2.24519 -2.28912 -0.26291 -2.74335 1.71679 -0.12767 -1.59537 0.14470 2.02518 -0.14235 -2.01715 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -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 -0.00134 -0.00001 0.00010 -0.00016 0.00201 0.00021 -0.00007 0.00012 -0.00026 -0.00006 0.00003 0.00107 0.00002 -0.00124 -0.00000 0.00002 -0.00001 0.00171 -0.00318 -0.00010 -0.00047 0.00141 -0.00136 -0.00163 0.00052 -0.00014 0.00288 0.00016 -0.00014 -0.00190 -0.00022 -0.00174 -0.00071 0.00009 0.00184 0.00007 0.00014 -0.00079 0.00084 -0.00002 -0.00001 0.00069 0.00058 0.00005 0.00007 -0.00015 -0.00003 -0.00081 0.00548 0.00555 0.00397 0.00748 -0.00646 -0.00403 -0.00477 -0.00233 -0.00318 -0.00074 -0.00288 -0.00044 0.00289 0.00452 0.00241 0.00404 0.00347 0.00510 0.00060 0.00223 0.00433 0.00252 0.00096 0.00122 0.00237 0.00081 -0.00301 -0.00329 0.00119 0.00000 0.00005 0.00030 -0.00217 -0.00017 0.00005 -0.00013 0.00026 0.00007 -0.00004 -0.00126 -0.00001 0.00121 -0.00000 -0.00001 0.00001 -0.00175 0.00352 0.00003 0.00060 -0.00160 0.00148 0.00190 -0.00085 0.00036 -0.00324 -0.00016 0.00009 0.00191 0.00019 0.00247 0.00099 -0.00010 -0.00163 -0.00005 0.00001 0.00071 -0.00063 0.00011 0.00004 -0.00092 -0.00044 -0.00006 -0.00012 0.00031 0.00014 0.00097 -0.00484 -0.00544 -0.00320 -0.00714 0.00652 0.00326 0.00474 0.00148 0.00285 -0.00040 0.00265 -0.00060 -0.00204 -0.00337 -0.00226 -0.00358 -0.00328 -0.00461 -0.00007 -0.00139 -0.00514 -0.00331 -0.00157 -0.00161 -0.00194 -0.00025 0.00282 0.00297 -0.00015 -0.00000 0.00015 0.00014 -0.00016 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00019 0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00004 0.00034 -0.00008 0.00013 -0.00019 0.00012 0.00027 -0.00033 0.00021 -0.00037 -0.00001 -0.00005 0.00002 -0.00004 0.00073 0.00028 -0.00001 0.00021 0.00002 0.00015 -0.00007 0.00022 0.00008 0.00003 -0.00024 0.00014 -0.00001 -0.00005 0.00017 0.00011 0.00017 0.00065 0.00011 0.00077 0.00034 0.00005 -0.00076 -0.00003 -0.00085 -0.00033 -0.00114 -0.00023 -0.00105 0.00085 0.00116 0.00016 0.00046 0.00019 0.00050 0.00053 0.00083 -0.00081 -0.00079 -0.00061 -0.00039 0.00043 0.00056 -0.00019 -0.00032 3.18275 1.82250 3.10389 3.08994 3.19062 1.88604 1.90156 1.90307 1.88502 1.85027 1.84968 3.49374 1.82193 3.50061 1.82202 1.82263 1.82298 1.85758 2.52761 1.44923 1.41971 1.87964 1.89802 1.87321 1.63885 1.40791 2.50341 1.78717 1.82448 1.67992 1.83201 1.98208 1.67315 1.83041 1.98651 1.82401 3.11622 3.10482 3.09521 3.12583 2.91968 2.91237 3.15946 3.11965 3.15906 3.17472 3.18215 3.09975 1.78098 -1.12201 -2.62783 -0.06248 2.30891 0.28532 -2.13893 2.12066 -0.21956 -2.24315 1.15012 -0.87347 -1.22135 0.80517 2.15630 -2.10037 0.21916 2.24568 -2.28859 -0.26207 -2.74416 1.71600 -0.12828 -1.59576 0.14513 2.02574 -0.14254 -2.01748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001616 0.000378 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.684222e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 13 10 15 17 14 16 1.6843 0.9644 1.6424 1.6351 1.6885 0.998 1.0063 1.0071 0.9975 0.9791 0.9788 1.8489 0.9641 1.8525 0.9642 0.9645 0.9647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 3 3 3 4 4 5 8 2 5 5 8 4 4 11 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 11 10 8 14 14 11 16 16 12 106.4336 144.8022 83.0391 81.3356 107.7064 108.7416 107.3112 93.918 80.6551 143.456 102.3977 104.5379 96.251 104.9685 113.5232 95.8485 104.8753 113.8068 104.5071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 1 7 7 1 1 1 1 7 2 4 5 6 8 11 2 4 5 6 8 9 15 13 17 13 15 9 15 13 17 13 14 7 7 10 4 5 14 7 7 10 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.5374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.8972 177.3301 179.0923 167.2836 166.8802 181.0154 178.7434 181.0034 181.8886 182.3174 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 6 2 2 3 3 4 4 6 6 2 2 3 3 5 5 6 6 2 3 4 5 11 11 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 13 13 15 10 10 10 10 8 14 8 14 8 14 8 14 11 16 11 16 11 16 11 16 12 12 12 12 5 14 4 102.0055 -64.2926 -150.6076 -3.5997 132.2878 16.3912 -122.5498 121.5537 -12.5613 -128.4578 65.9101 -49.9865 -70.0272 46.0664 123.5377 -120.3687 12.5461 128.6396 -131.157 -15.0634 -157.1822 98.365 -7.3149 -91.4078 8.2909 116.0345 -8.1559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0137254869 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7354,-.1531,-.5124;1.676,-.7776,.7456;1.1806,-.4488,-1.313;-.4155,.8459,-.9986;-.2535,-1.3692,-.1433;1.5855,1.2493,-.1134;-3.0519,-.3304,-.1937;-2.3972,-1.0318,-.0272;2.2345,-1.0983,1.497;2.7076,-.3103,1.7754;-2.5063,.3734,-.5873;1.4422,2.5271,.7273;-.8866,-2.1038,.1194;-.7383,-2.2115,1.0634;-1.1543,1.479,-1.2565;-1.1103,2.1707,-.5897;2.0641,2.0752,.152; 0.000000 1.690347 0.000000 0.962573 2.142818 0.000000 1.599727 3.170567 2.079069 0.000000 1.610329 2.205268 2.066889 2.380031 0.000000 1.687783 2.203276 2.118137 2.224966 3.199936 0.000000 3.804884 4.841002 4.379607 2.997058 2.985418 4.899791 0.000000 3.289485 4.153606 3.846224 2.897639 2.173155 4.590497 0.973815 0.000000 2.679224 0.989612 3.070659 4.126795 2.992380 2.919859 5.603054 4.876478 0.000000 3.024668 1.530780 3.448169 4.334311 3.683972 2.694270 6.086921 5.461637 0.960393 0.000000 3.285055 4.537930 3.846494 2.182607 2.882496 4.211262 0.973667 1.516618 5.383781 5.764991 0.000000 3.036403 3.313016 3.617586 3.042347 4.337570 1.536241 5.404655 5.289170 3.789930 3.278842 4.685792 0.000000 2.614369 2.952511 3.010604 3.189389 1.004622 4.172307 2.816288 1.858102 3.556644 4.344809 3.042880 5.218903 0.000000 2.981966 2.825924 3.526596 3.701874 1.549424 4.331536 3.235962 2.309326 3.203890 3.999553 3.540085 5.227017 0.961652 0.000000 2.605568 4.136642 3.028467 1.006617 3.187998 2.977657 2.829230 3.059413 5.070370 5.225841 1.870293 3.431538 3.847229 4.378950 0.000000 2.968724 4.270781 3.554360 1.550887 3.669455 2.888553 3.191002 3.496944 5.121407 5.130934 2.275781 2.894229 4.338688 4.698439 0.961773 0.000000 2.678163 2.939726 3.049223 2.997296 4.162115 0.990824 5.663990 5.439583 3.451003 2.956432 4.932701 0.960152 5.115820 5.201992 3.563411 3.261358 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.5447,.0279,.7033;1.616,1.1582,.046;.7251,.0492,1.6486;-.475,-1.1848,.4826;-.5444,1.1942,.487;1.7168,-1.0413,.1274;-3.0249,-.0521,-.6115;-2.4961,.7203,-.3432;2.2628,1.7845,-.3647;2.9298,1.2033,-.7383;-2.4622,-.7959,-.332;2.0213,-1.9275,-1.0899;-1.227,1.9098,.3102;-.8855,2.371,-.4614;-1.1184,-1.9358,.2948;-.7881,-2.326,-.5198;2.3931,-1.6619,-.2455; 1.9301625 1.1821702 0.7919464 -19.10503 -19.10438 -19.10314 -19.10271 -19.09911 -19.06115 -1.00288 -0.99463 -0.99251 -0.98951 -0.98282 -0.91717 -0.51683 -0.51570 -0.51070 -0.50872 -0.50231 -0.42573 -0.40032 -0.39683 -0.38997 -0.38112 -0.36651 -0.31128 -0.30915 -0.30770 -0.30530 -0.30340 -0.27199 -0.27059 0.01387 0.05472 0.05789 0.08469 0.09364 0.10593 0.11933 0.12976 0.13260 0.14402 0.15912 0.16588 0.16907 0.17755 0.18137 0.19000 0.19469 0.20776 0.21754 0.22932 0.23645 0.24348 0.25090 0.26317 0.26597 0.28100 0.30290 0.31583 0.31820 0.32468 0.33306 0.35266 0.39533 0.41328 0.46780 0.50316 0.51967 0.53209 0.54455 0.55174 0.59401 0.60376 0.61594 0.64194 0.64726 0.65248 0.93062 0.95653 0.95832 0.96494 0.98447 0.99305 0.99515 1.01254 1.02145 1.03130 1.03686 1.05270 1.07281 1.07548 1.10164 1.13088 1.19409 1.22095 1.23580 1.26191 1.27976 1.29460 1.29655 1.30661 1.32268 1.32708 1.37394 1.39854 1.40652 1.42753 1.46363 1.48805 1.49330 1.50611 1.51843 1.54480 1.57737 1.60240 1.60826 1.62015 1.67266 1.70388 1.73791 1.75290 1.79864 1.80068 1.84662 2.04930 2.06237 2.07272 2.08176 2.09521 2.29694 2.35059 2.45494 2.47339 2.49589 2.52272 2.57421 2.58625 2.62097 2.64471 2.69534 2.76385 2.76970 2.78743 2.79613 2.90088 2.95850 3.08648 3.09270 3.10779 3.11485 3.12782 3.13493 3.15064 3.15262 3.16574 3.16715 3.20053 3.21592 3.23030 3.33391 3.33691 3.34845 3.35836 3.38640 3.67091 3.69106 3.72945 3.73838 3.75040 3.91657 3.91844 3.93088 3.95630 3.96422 3.98266 4.95367 4.95781 4.97668 5.02752 5.04616 5.22222 5.23913 5.34078 5.34618 5.36167 5.40780 5.44146 5.61043 5.64649 5.69947 5.70271 5.73175 5.76188 49.89204 49.89757 49.91542 49.92448 49.93724 50.03265 1-A. 3.1090 -1.5976 -2.5568 4.3307 -83.9937 -59.8258 -40.3332 -1.5319 -3.3013 4.1069 -22.6095 1.5584 21.0510 -1.5319 -3.3013 4.1069 53.1606 -13.4323 3.5155 -22.5964 6.9665 4.0723 14.5501 -5.7700 -27.3731 6.6869 -1391.1472 -684.0207 -93.3327 36.0791 -79.4773 -31.3036 25.5568 -9.4110 8.6731 -374.0572 -194.3599 -114.3550 3.2868 18.0572 -9.3879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.807,-.189,-.545;1.6921,-.8288,.7373;1.2825,-.426,-1.3499;-.3873,.8591,-.9607;-.2295,-1.3973,-.1721;1.4853,1.244,.0358;-3.0321,-.2785,-.0752;-2.3815,-.9995,.0493;2.1902,-1.2117,1.5127;2.6706,-.4633,1.8851;-2.4818,.4387,-.4504;1.2742,2.7795,.0999;-.9012,-2.1071,.0712;-.6493,-2.3955,.9564;-1.1415,1.4873,-1.1822;-.9537,2.2876,-.6773;1.8678,2.0859,.41; 0.000000 1.684316 0.000000 0.964424 2.164747 0.000000 1.642430 3.171068 2.142710 0.000000 1.635056 2.200639 2.148681 2.395407 0.000000 1.688489 2.197967 2.179501 2.155911 3.156012 0.000000 3.868800 4.825053 4.501422 3.012206 3.019214 4.768428 0.000000 3.343117 4.134770 3.963770 2.907087 2.199576 4.470532 0.979120 0.000000 2.682050 0.998034 3.104137 4.129071 2.954351 2.950989 5.537596 4.804863 0.000000 3.074731 1.551991 3.520456 4.381576 3.676326 2.782037 6.033091 5.401958 0.964121 0.000000 3.349511 4.520911 3.965721 2.196379 2.919107 4.077167 0.978810 1.525865 5.329681 5.728527 0.000000 3.073482 3.687882 3.518138 2.752011 4.447586 1.551289 5.284597 5.258102 4.331816 3.956373 4.459838 0.000000 2.641363 2.966985 3.100683 3.182321 1.007068 4.114210 2.811766 1.848910 3.526550 4.330155 3.041649 5.349058 0.000000 3.040342 2.825725 3.595799 3.786327 1.564030 4.318569 3.350209 2.402539 3.126265 3.951893 3.656539 5.586982 0.964495 0.000000 2.648152 4.132549 3.092690 1.006274 3.189524 2.905717 2.813943 3.039501 5.064348 5.267445 1.852458 3.024802 3.814287 4.460106 0.000000 3.041502 4.325794 3.579982 1.562558 3.789152 2.747071 3.356662 3.656669 5.188908 5.221959 2.409330 2.410331 4.458251 4.969181 0.964675 0.000000 2.685583 2.938207 3.122365 2.910191 4.107323 0.997509 5.462158 5.263647 3.491960 3.052697 4.729985 0.964172 5.036198 5.168858 3.456788 3.030463 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6069,.0426,.8074;1.6767,1.1135,.0687;.8244,.0443,1.7469;-.4798,-1.1614,.5484;-.4746,1.2338,.5162;1.6185,-1.0837,.0596;-2.9604,.0164,-.6899;-2.4166,.782,-.4126;2.2887,1.7548,-.3897;2.9549,1.197,-.8076;-2.419,-.7437,-.3947;1.6659,-2.5306,-.4978;-1.1639,1.937,.3051;-.7454,2.507,-.3508;-1.161,-1.8769,.357;-.7336,-2.4616,-.2802;2.2057,-1.7361,-.4144; 1.8544760 1.2212725 0.8116427 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 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= 198 RedAO= T EigKep= 5.86D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 1.22318038e+00 -6.28545820e-01 -1.00590402e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 0.001134448 -0.001011115 -0.000831791 -0.003267367 0.001746454 -0.004174378 0.001305025 -0.000699574 -0.002183209 0.001950848 -0.001521171 0.000848789 0.001911337 0.002360214 -0.000576654 -0.002324386 -0.004178576 -0.000900488 -0.005429037 0.000021193 0.000648913 0.002832111 -0.003671129 0.000748226 0.000995254 -0.004375416 0.003085034 0.002615375 0.002758760 0.001925678 0.002288304 0.003544331 -0.001849846 -0.002203261 0.002849161 0.002513281 -0.003128718 -0.002036945 -0.000949307 0.000212130 -0.001652244 0.003078681 -0.003357798 0.000187925 -0.001748143 -0.000045846 0.003278098 0.001178106 0.004511580 0.002400036 -0.000812889 0.005429037 0.002432727 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400595068181 -458.400608015254 -0.000012947073 -458.400608071640 -0.000000056385 -458.400608163333 -0.000000091693 -458.400608168323 -0.000000004990 -458.400608168338 -0.000000000015 -458.400608168400 -0.000000000062 -458.400608168 7 4.568381829388e+02 -1.648485368213e+03 4.564373220847e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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) PT12440.200S Tue Jul 18 13:39:19 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.128583 0.422511 0.275200 0.439434 0.446343 0.422780 -0.786571 0.383288 -0.761045 0.307720 0.381504 0.299967 -0.777483 0.304381 -0.771546 0.297909 -0.755808 -1.00000 -19.10755 -19.10671 -19.10362 -19.10285 -19.09889 -19.06148 -1.00143 -0.99254 -0.99134 -0.98699 -0.98084 -0.91503 -0.51763 -0.51679 -0.51340 -0.50846 -0.50080 -0.42412 -0.39988 -0.39780 -0.38477 -0.37763 -0.36523 -0.31057 -0.30977 -0.30840 -0.30538 -0.30263 -0.27236 -0.27087 0.01354 0.05197 0.05944 0.08385 0.09580 0.10734 0.11592 0.13136 0.13448 0.14386 0.15607 0.16860 0.17630 0.17872 0.18086 0.18414 0.19647 0.20922 0.22154 0.23285 0.23969 0.24703 0.25352 0.26027 0.26426 0.26817 0.28336 0.30240 0.31194 0.31583 0.31726 0.32699 0.37223 0.38032 0.46271 0.51980 0.52800 0.53089 0.55639 0.55816 0.58575 0.58826 0.60812 0.62640 0.63426 0.64377 0.94405 0.94855 0.95858 0.97186 0.97824 0.98368 0.99788 1.01581 1.02234 1.03071 1.03794 1.05768 1.07020 1.07301 1.09321 1.11672 1.19398 1.22344 1.23023 1.26261 1.26491 1.28754 1.29574 1.32319 1.32476 1.33086 1.38694 1.39078 1.41618 1.42840 1.46319 1.47140 1.49865 1.50936 1.52498 1.53767 1.56644 1.58959 1.60964 1.62279 1.67606 1.68751 1.69094 1.75826 1.79072 1.79820 1.86328 2.04907 2.06380 2.07075 2.08186 2.09821 2.28040 2.33895 2.43848 2.45602 2.47765 2.51698 2.55157 2.57971 2.58882 2.62505 2.69018 2.75148 2.75892 2.77445 2.80453 2.87025 2.93696 3.06937 3.07803 3.09121 3.10378 3.12754 3.13119 3.14350 3.14411 3.16152 3.17337 3.19936 3.21306 3.22145 3.31801 3.32895 3.33929 3.34659 3.38108 3.67932 3.70711 3.70777 3.72290 3.74368 3.90657 3.91029 3.92206 3.93890 3.94604 3.96788 4.95079 4.95780 4.95939 5.00718 5.02243 5.20104 5.22794 5.33963 5.34584 5.34964 5.39440 5.41642 5.61282 5.63053 5.67930 5.68534 5.71668 5.72688 49.87893 49.88619 49.91014 49.91262 49.92840 50.02260 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.115478 0.419863 0.281244 0.419829 0.432855 0.408515 -0.786780 0.382606 -0.762265 0.308701 0.384131 0.305607 -0.774548 0.311297 -0.767959 0.308211 -0.755829 -1.00000 1.27436791e+00 -1.21111859e+00 -8.59648641e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2391 -3.0784 -0.2185 4.4739 -83.3554 -50.2829 -44.8195 -1.9662 -0.2352 0.6840 -23.8694 9.2030 14.6664 -1.9662 -0.2352 0.6840 54.4436 -36.8442 9.3459 -15.7356 3.9620 13.5961 10.6876 0.5302 -19.8536 -1.6914 -1301.1542 -582.0529 -114.3662 35.4550 -67.5274 -55.6841 15.8614 -0.7901 -0.0414 -358.2993 -203.8202 -132.3268 -11.4563 28.0388 2.5564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4006082 3.906E-9 1.027E-5 -15.5770473,7.3165529,8.2604944,-2.7011968,-7.2492559,0.8344926 C01 [X(H11O6)] 1.1122725 1.3641344 0.0141093 0.000013545 0.000011010 0.000022395 -0.000010515 -0.000000598 -0.000001239 0.000006820 -0.000000908 0.000005234 -0.000012702 0.000011536 -0.000014888 0.000001986 -0.000005617 0.000000773 0.000002878 0.000007569 0.000010676 -0.000003948 -0.000003711 -0.000015043 0.000006179 -0.000003865 -0.000026646 -0.000002245 0.000004027 0.000018500 -0.000014557 0.000001119 0.000017922 0.000005911 0.000004603 -0.000023320 -0.000007041 0.000000534 0.000006454 -0.000007040 0.000003313 0.000004107 0.000006494 -0.000006189 -0.000011381 0.000009750 -0.000019201 -0.000001587 0.000005488 -0.000002262 -0.000006560 -0.000001002 -0.000001360 0.000014602 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.807,-.189,-.545;1.6921,-.8288,.7373;1.2825,-.426,-1.3499;-.3873,.8591,-.9607;-.2295,-1.3973,-.1721;1.4853,1.244,.0358;-3.0321,-.2785,-.0752;-2.3815,-.9995,.0493;2.1902,-1.2117,1.5127;2.6706,-.4633,1.8851;-2.4818,.4387,-.4504;1.2742,2.7795,.0999;-.9012,-2.1071,.0712;-.6493,-2.3955,.9564;-1.1415,1.4873,-1.1822;-.9537,2.2876,-.6773;1.8678,2.0859,.41; Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization acidity/ CONF28 water EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.807,-.189,-.545;1.6921,-.8288,.7373;1.2825,-.426,-1.3499;-.3873,.8591,-.9607;-.2295,-1.3973,-.1721;1.4853,1.244,.0358;-3.0321,-.2785,-.0752;-2.3815,-.9995,.0493;2.1902,-1.2117,1.5127;2.6706,-.4633,1.8851;-2.4818,.4387,-.4504;1.2742,2.7795,.0999;-.9012,-2.1071,.0712;-.6493,-2.3955,.9564;-1.1415,1.4873,-1.1822;-.9537,2.2876,-.6773;1.8678,2.0859,.41; Optimization acidity/ CONF28 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/water/CONF28/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 13 10 15 17 14 16 1.6843 0.9644 1.6424 1.6351 1.6885 0.998 1.0063 1.0071 0.9975 0.9791 0.9788 1.8489 0.9641 1.8525 0.9642 0.9645 0.9647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 3 3 3 4 4 5 8 2 5 5 8 4 4 11 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 11 10 8 14 14 11 16 16 12 106.4336 144.8022 83.0391 81.3356 107.7064 108.7416 107.3112 93.918 80.6551 143.456 102.3977 104.5379 96.251 104.9685 113.5232 95.8485 104.8753 113.8068 104.5071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 1 7 7 1 1 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 9 15 13 17 13 15 9 15 13 17 13 15 14 7 7 10 4 5 14 7 7 10 4 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.5374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.8972 177.3301 179.0923 167.2836 166.8802 181.0154 178.7434 181.0034 181.8886 182.3174 177.593 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 5 6 2 2 3 3 4 4 6 6 2 2 3 3 5 5 6 6 2 3 4 5 11 11 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 13 13 15 15 10 10 10 10 8 14 8 14 8 14 8 14 11 16 11 16 11 16 11 16 12 12 12 12 5 14 4 16 102.0055 -64.2926 -150.6076 -3.5997 132.2878 16.3912 -122.5498 121.5537 -12.5613 -128.4578 65.9101 -49.9865 -70.0272 46.0664 123.5377 -120.3687 12.5461 128.6396 -131.157 -15.0634 -157.1822 98.365 -7.3149 -91.4078 8.2909 116.0345 -8.1559 -115.5743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00030 0.00067 0.00126 0.00188 0.00281 0.00299 0.00325 0.00517 0.00604 0.00716 0.00756 0.00877 0.00902 0.01286 0.01501 0.01612 0.01738 0.01803 0.01870 0.02032 0.02101 0.02484 0.02550 0.02638 0.02717 0.02857 0.03117 0.05342 0.07239 0.07654 0.09267 0.12834 0.13316 0.37802 0.38260 0.41740 0.42400 0.45614 0.46599 0.52456 0.52814 0.52848 0.53014 0.53027 Angle between quadratic step and forces= 66.15 degrees. 1 2 0.00082700 0.00000092 0.00000105 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.18290 1.82250 3.10374 3.08981 3.19078 1.88601 1.90158 1.90308 1.88502 1.85027 1.84968 3.49393 1.82192 3.50064 1.82202 1.82263 1.82297 1.85762 2.52728 1.44931 1.41957 1.87983 1.89790 1.87293 1.63918 1.40770 2.50378 1.78718 1.82453 1.67990 1.83205 1.98135 1.67287 1.83042 1.98630 1.82399 3.11607 3.10489 3.09499 3.12575 2.91965 2.91261 3.15932 3.11966 3.15910 3.17456 3.18204 3.09958 1.78033 -1.12212 -2.62860 -0.06283 2.30886 0.28608 -2.13890 2.12151 -0.21924 -2.24201 1.15035 -0.87243 -1.22221 0.80401 2.15614 -2.10083 0.21897 2.24519 -2.28912 -0.26291 -2.74335 1.71679 -0.12767 -1.59537 0.14470 2.02518 -0.14235 -2.01715 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -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 -0.00048 0.00001 0.00040 0.00028 -0.00028 0.00007 -0.00009 -0.00004 0.00002 -0.00002 0.00003 0.00004 -0.00001 -0.00052 0.00001 -0.00001 0.00001 -0.00045 0.00137 -0.00000 0.00056 -0.00073 -0.00024 0.00038 -0.00032 0.00044 -0.00008 0.00000 0.00000 0.00013 0.00000 0.00273 0.00022 -0.00007 0.00020 -0.00007 0.00028 0.00012 -0.00007 0.00011 0.00006 -0.00019 -0.00003 -0.00011 -0.00007 0.00017 0.00004 0.00009 0.00337 0.00243 0.00316 0.00280 0.00130 -0.00166 0.00085 -0.00210 -0.00012 -0.00307 0.00017 -0.00278 0.00059 0.00087 -0.00044 -0.00016 0.00006 0.00034 0.00013 0.00041 -0.00051 -0.00018 0.00051 0.00049 0.00022 0.00085 -0.00001 -0.00004 -0.00048 0.00001 0.00040 0.00028 -0.00028 0.00007 -0.00009 -0.00004 0.00002 -0.00002 0.00003 0.00004 -0.00001 -0.00052 0.00001 -0.00001 0.00001 -0.00045 0.00137 -0.00000 0.00056 -0.00073 -0.00024 0.00038 -0.00032 0.00044 -0.00008 0.00000 0.00000 0.00013 0.00000 0.00273 0.00022 -0.00007 0.00020 -0.00007 0.00028 0.00012 -0.00007 0.00011 0.00006 -0.00019 -0.00003 -0.00011 -0.00007 0.00017 0.00004 0.00009 0.00337 0.00243 0.00316 0.00280 0.00130 -0.00166 0.00085 -0.00210 -0.00012 -0.00307 0.00017 -0.00278 0.00059 0.00087 -0.00044 -0.00016 0.00006 0.00034 0.00013 0.00041 -0.00051 -0.00018 0.00051 0.00049 0.00022 0.00085 -0.00001 -0.00004 3.18242 1.82251 3.10415 3.09009 3.19050 1.88608 1.90149 1.90304 1.88504 1.85025 1.84971 3.49398 1.82192 3.50012 1.82203 1.82262 1.82298 1.85717 2.52864 1.44930 1.42013 1.87910 1.89765 1.87332 1.63886 1.40814 2.50370 1.78718 1.82453 1.68003 1.83205 1.98408 1.67309 1.83035 1.98651 1.82392 3.11635 3.10501 3.09492 3.12586 2.91971 2.91242 3.15929 3.11955 3.15903 3.17472 3.18207 3.09967 1.78370 -1.11968 -2.62544 -0.06003 2.31016 0.28443 -2.13805 2.11941 -0.21936 -2.24509 1.15052 -0.87521 -1.22161 0.80488 2.15570 -2.10099 0.21903 2.24552 -2.28899 -0.26249 -2.74386 1.71661 -0.12716 -1.59487 0.14493 2.02604 -0.14236 -2.01720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002539 0.000827 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.874273e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 276.8164599802 17 17 17 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) -0.0136526272 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.684316 0.000000 0.964424 2.164747 0.000000 1.642430 3.171068 2.142710 0.000000 1.635056 2.200639 2.148681 2.395407 0.000000 1.688489 2.197967 2.179501 2.155911 3.156012 0.000000 3.868800 4.825053 4.501422 3.012206 3.019214 4.768428 0.000000 3.343117 4.134770 3.963770 2.907087 2.199576 4.470532 0.979120 0.000000 2.682050 0.998034 3.104137 4.129071 2.954351 2.950989 5.537596 4.804863 0.000000 3.074731 1.551991 3.520456 4.381576 3.676326 2.782037 6.033091 5.401958 0.964121 0.000000 3.349511 4.520911 3.965721 2.196379 2.919107 4.077167 0.978810 1.525865 5.329681 5.728527 0.000000 3.073482 3.687882 3.518138 2.752011 4.447586 1.551289 5.284597 5.258102 4.331816 3.956373 4.459838 0.000000 2.641363 2.966985 3.100683 3.182321 1.007068 4.114210 2.811766 1.848910 3.526550 4.330155 3.041649 5.349058 0.000000 3.040342 2.825725 3.595799 3.786327 1.564030 4.318569 3.350209 2.402539 3.126265 3.951893 3.656539 5.586982 0.964495 0.000000 2.648152 4.132549 3.092690 1.006274 3.189524 2.905717 2.813943 3.039501 5.064348 5.267445 1.852458 3.024802 3.814287 4.460106 0.000000 3.041502 4.325794 3.579982 1.562558 3.789152 2.747071 3.356662 3.656669 5.188908 5.221959 2.409330 2.410331 4.458251 4.969181 0.964675 0.000000 2.685583 2.938207 3.122365 2.910191 4.107323 0.997509 5.462158 5.263647 3.491960 3.052697 4.729985 0.964172 5.036198 5.168858 3.456788 3.030463 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6069,.0426,.8074;1.6767,1.1135,.0687;.8244,.0443,1.7469;-.4798,-1.1614,.5484;-.4746,1.2338,.5162;1.6185,-1.0837,.0596;-2.9604,.0164,-.6899;-2.4166,.782,-.4126;2.2887,1.7548,-.3897;2.9549,1.197,-.8076;-2.419,-.7437,-.3947;1.6659,-2.5306,-.4978;-1.1639,1.937,.3051;-.7454,2.507,-.3508;-1.161,-1.8769,.357;-.7336,-2.4616,-.2802;2.2057,-1.7361,-.4144; 1.8544760 1.2212725 0.8116427 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= 198 RedAO= T EigKep= 5.86D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.400608168388 -458.400608168 1 4.568381740897e+02 -1.648485366101e+03 4.564373288217e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5186 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343791. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.03D+01 1.88D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 1.35D+00 1.94D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.80D-02 2.12D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 5.20D-05 9.62D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 9.76D-08 4.09D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.27D-10 1.44D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.23D-13 4.51D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.65D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 295 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.230 -0.039 74.292 -0.373 0.305 66.086 64.613 0.039 68.374 -0.982 0.604 60.505 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2240.200S Tue Jul 18 13:44:09 2023 -19.10755 -19.10671 -19.10362 -19.10285 -19.09889 -19.06148 -1.00143 -0.99254 -0.99134 -0.98699 -0.98084 -0.91503 -0.51763 -0.51679 -0.51340 -0.50846 -0.50080 -0.42412 -0.39988 -0.39780 -0.38477 -0.37763 -0.36523 -0.31057 -0.30977 -0.30840 -0.30538 -0.30263 -0.27236 -0.27087 0.01354 0.05197 0.05944 0.08385 0.09580 0.10734 0.11592 0.13136 0.13448 0.14386 0.15607 0.16860 0.17630 0.17872 0.18086 0.18414 0.19647 0.20922 0.22154 0.23285 0.23969 0.24703 0.25352 0.26027 0.26426 0.26817 0.28336 0.30240 0.31194 0.31583 0.31726 0.32699 0.37223 0.38032 0.46271 0.51980 0.52800 0.53089 0.55639 0.55816 0.58575 0.58826 0.60812 0.62640 0.63426 0.64377 0.94405 0.94855 0.95858 0.97186 0.97824 0.98368 0.99788 1.01581 1.02234 1.03071 1.03794 1.05768 1.07020 1.07301 1.09321 1.11672 1.19398 1.22344 1.23023 1.26261 1.26491 1.28754 1.29574 1.32319 1.32476 1.33086 1.38694 1.39078 1.41618 1.42840 1.46319 1.47140 1.49865 1.50936 1.52498 1.53767 1.56644 1.58959 1.60964 1.62279 1.67606 1.68751 1.69094 1.75826 1.79072 1.79820 1.86328 2.04907 2.06380 2.07075 2.08186 2.09821 2.28040 2.33895 2.43848 2.45602 2.47765 2.51698 2.55157 2.57971 2.58882 2.62505 2.69018 2.75148 2.75892 2.77445 2.80453 2.87025 2.93696 3.06937 3.07803 3.09121 3.10378 3.12754 3.13119 3.14350 3.14411 3.16152 3.17337 3.19936 3.21306 3.22145 3.31801 3.32895 3.33929 3.34659 3.38108 3.67932 3.70711 3.70777 3.72290 3.74368 3.90657 3.91029 3.92206 3.93890 3.94604 3.96788 4.95079 4.95780 4.95939 5.00718 5.02243 5.20104 5.22794 5.33963 5.34584 5.34964 5.39440 5.41642 5.61282 5.63053 5.67931 5.68534 5.71668 5.72688 49.87893 49.88619 49.91014 49.91262 49.92840 50.02260 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.115478 0.419863 0.281244 0.419829 0.432855 0.408515 -0.786779 0.382605 -0.762264 0.308701 0.384131 0.305607 -0.774548 0.311297 -0.767959 0.308211 -0.755829 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.834234 -0.020043 -0.033701 -0.030396 -0.039919 -0.041707 -1.00000 1.27436732e+00 -1.21111834e+00 -8.59650206e-02 7.12296528e+01 -3.87683851e-02 7.42918380e+01 -3.72708098e-01 3.04986302e-01 6.60861050e+01 -8.1214 -4.8704 -0.0005 0.0007 0.0012 13.2010 22.5392 33.6081 63.0646 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9201 31.5546 63.0552 65.7294 88.7792 108.0578 111.1196 160.9158 179.0610 189.7031 215.5556 243.2297 258.3983 270.2085 280.4687 295.2629 425.2624 449.8210 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0.108930e+01 0.037148 0.085536 22 0.107534e+01 0.031546 0.072636 23 0.106410e+01 0.026983 0.062130 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.640131e+06 5.806269 13.369428 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2391 -3.0784 -0.2185 4.4739 -83.3554 -50.2829 -44.8195 -1.9662 -0.2352 0.6840 -23.8694 9.2030 14.6664 -1.9662 -0.2352 0.6840 54.4436 -36.8442 9.3459 -15.7356 3.9620 13.5961 10.6876 0.5302 -19.8536 -1.6914 -1301.1544 -582.0530 -114.3662 35.4549 -67.5273 -55.6841 15.8614 -0.7901 -0.0414 -358.2994 -203.8202 -132.3268 -11.4563 28.0388 2.5564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4006082 3.498E-9 1.027E-5 0.1309285 0.1460508 -458.2545573 -458.2536132 -458.3123748 -15.5770435,7.3165512,8.2604923,-2.7011963,-7.2492549,0.8344925 C01 [X(H11O6)] 1.1122719 1.3641341 0.0141093 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-0.1072672 -0.1025963 0.4864693 0.3101304 0.0787065 -0.0824098 0.0228373 0.3474477 0.0025827 -0.0937284 0.0410448 0.3892292 -1.1770827 -0.1368089 0.2084655 -0.1319716 -1.2943519 0.1273959 0.2127313 0.1261288 -0.7410309 0.3461892 -0.0013283 -0.0950065 -0.0325963 0.4036085 -0.0057247 -0.0440763 0.0397607 0.2924813 -1.2230272 0.2353272 0.0676575 0.2418251 -1.1428921 0.2361671 0.0690989 0.2368436 -0.8372343 0.3525781 -0.0618697 -0.0680137 -0.006585 0.3366925 -0.0449619 -0.0440501 -0.0842263 0.3576789 -0.8049787 -0.2278383 0.0772501 -0.2228878 -1.2419737 -0.162371 0.0652452 -0.2042353 -0.9130708 70.6306773|0.2547306|73.75995|1.7011349|-1.9390226|67.2169684 0.000013527 0.000011023 0.000022423 -0.000010487 -0.000000616 -0.000001191 0.000006837 -0.000000917 0.000005205 -0.000012729 0.000011565 -0.000014900 0.000001950 -0.000005664 0.000000787 0.000002894 0.000007612 0.000010693 -0.000003860 -0.000003707 -0.000015055 0.000006113 -0.000003786 -0.000026665 -0.000002258 0.000004065 0.000018471 -0.000014571 0.000001098 0.000017905 0.000005855 0.000004520 -0.000023284 -0.000007030 0.000000516 0.000006459 -0.000006989 0.000003337 0.000004120 0.000006494 -0.000006182 -0.000011405 0.000009792 -0.000019205 -0.000001574 0.000005491 -0.000002273 -0.000006569 -0.000001028 -0.000001385 0.000014580 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.807,-.189,-.545;1.6921,-.8288,.7373;1.2825,-.426,-1.3499;-.3873,.8591,-.9607;-.2295,-1.3973,-.1721;1.4853,1.244,.0358;-3.0321,-.2785,-.0752;-2.3815,-.9995,.0493;2.1902,-1.2117,1.5127;2.6706,-.4633,1.8851;-2.4818,.4387,-.4504;1.2742,2.7795,.0999;-.9012,-2.1071,.0712;-.6493,-2.3955,.9564;-1.1415,1.4873,-1.1822;-.9537,2.2876,-.6773;1.8678,2.0859,.41; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.807,-.189,-.545;1.6921,-.8288,.7373;1.2825,-.426,-1.3499;-.3873,.8591,-.9607;-.2295,-1.3973,-.1721;1.4853,1.244,.0358;-3.0321,-.2785,-.0752;-2.3815,-.9995,.0493;2.1902,-1.2117,1.5127;2.6706,-.4633,1.8851;-2.4818,.4387,-.4504;1.2742,2.7795,.0999;-.9012,-2.1071,.0712;-.6493,-2.3955,.9564;-1.1415,1.4873,-1.1822;-.9537,2.2876,-.6773;1.8678,2.0859,.41; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF28 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 276.8164599802 17 17 17 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) -0.0136526272 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.684316 0.000000 0.964424 2.164747 0.000000 1.642430 3.171068 2.142710 0.000000 1.635056 2.200639 2.148681 2.395407 0.000000 1.688489 2.197967 2.179501 2.155911 3.156012 0.000000 3.868800 4.825053 4.501422 3.012206 3.019214 4.768428 0.000000 3.343117 4.134770 3.963770 2.907087 2.199576 4.470532 0.979120 0.000000 2.682050 0.998034 3.104137 4.129071 2.954351 2.950989 5.537596 4.804863 0.000000 3.074731 1.551991 3.520456 4.381576 3.676326 2.782037 6.033091 5.401958 0.964121 0.000000 3.349511 4.520911 3.965721 2.196379 2.919107 4.077167 0.978810 1.525865 5.329681 5.728527 0.000000 3.073482 3.687882 3.518138 2.752011 4.447586 1.551289 5.284597 5.258102 4.331816 3.956373 4.459838 0.000000 2.641363 2.966985 3.100683 3.182321 1.007068 4.114210 2.811766 1.848910 3.526550 4.330155 3.041649 5.349058 0.000000 3.040342 2.825725 3.595799 3.786327 1.564030 4.318569 3.350209 2.402539 3.126265 3.951893 3.656539 5.586982 0.964495 0.000000 2.648152 4.132549 3.092690 1.006274 3.189524 2.905717 2.813943 3.039501 5.064348 5.267445 1.852458 3.024802 3.814287 4.460106 0.000000 3.041502 4.325794 3.579982 1.562558 3.789152 2.747071 3.356662 3.656669 5.188908 5.221959 2.409330 2.410331 4.458251 4.969181 0.964675 0.000000 2.685583 2.938207 3.122365 2.910191 4.107323 0.997509 5.462158 5.263647 3.491960 3.052697 4.729985 0.964172 5.036198 5.168858 3.456788 3.030463 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6069,.0426,.8074;1.6767,1.1135,.0687;.8244,.0443,1.7469;-.4798,-1.1614,.5484;-.4746,1.2338,.5162;1.6185,-1.0837,.0596;-2.9604,.0164,-.6899;-2.4166,.782,-.4126;2.2887,1.7548,-.3897;2.9549,1.197,-.8076;-2.419,-.7437,-.3947;1.6659,-2.5306,-.4978;-1.1639,1.937,.3051;-.7454,2.507,-.3508;-1.161,-1.8769,.357;-.7336,-2.4616,-.2802;2.2057,-1.7361,-.4144; 1.8544760 1.2212725 0.8116427 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= 198 RedAO= T EigKep= 5.86D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.400608168397 -458.400608168 1 4.568381873342e+02 -1.648485371372e+03 4.564373208488e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT76.400S Tue Jul 18 13:44:19 2023 -19.10755 -19.10671 -19.10362 -19.10285 -19.09889 -19.06148 -1.00143 -0.99254 -0.99134 -0.98699 -0.98084 -0.91503 -0.51763 -0.51679 -0.51340 -0.50846 -0.50080 -0.42412 -0.39988 -0.39780 -0.38477 -0.37763 -0.36523 -0.31057 -0.30977 -0.30840 -0.30538 -0.30263 -0.27236 -0.27087 0.01354 0.05197 0.05944 0.08385 0.09580 0.10734 0.11592 0.13136 0.13448 0.14386 0.15607 0.16860 0.17630 0.17872 0.18086 0.18414 0.19647 0.20922 0.22154 0.23285 0.23969 0.24703 0.25352 0.26027 0.26426 0.26817 0.28336 0.30240 0.31194 0.31583 0.31726 0.32699 0.37223 0.38032 0.46271 0.51980 0.52800 0.53089 0.55639 0.55816 0.58575 0.58826 0.60812 0.62640 0.63426 0.64377 0.94405 0.94855 0.95858 0.97186 0.97824 0.98368 0.99788 1.01581 1.02234 1.03071 1.03794 1.05768 1.07020 1.07301 1.09321 1.11672 1.19398 1.22344 1.23023 1.26261 1.26491 1.28754 1.29574 1.32319 1.32476 1.33086 1.38694 1.39078 1.41618 1.42840 1.46319 1.47140 1.49865 1.50936 1.52498 1.53767 1.56644 1.58959 1.60964 1.62279 1.67606 1.68751 1.69094 1.75826 1.79072 1.79820 1.86328 2.04907 2.06380 2.07075 2.08186 2.09821 2.28040 2.33895 2.43848 2.45602 2.47765 2.51698 2.55157 2.57971 2.58882 2.62505 2.69018 2.75148 2.75892 2.77445 2.80453 2.87025 2.93696 3.06937 3.07803 3.09121 3.10378 3.12754 3.13119 3.14350 3.14411 3.16152 3.17337 3.19936 3.21306 3.22145 3.31801 3.32895 3.33929 3.34659 3.38108 3.67932 3.70711 3.70777 3.72290 3.74368 3.90657 3.91029 3.92206 3.93890 3.94604 3.96788 4.95079 4.95780 4.95939 5.00718 5.02243 5.20104 5.22794 5.33963 5.34584 5.34964 5.39440 5.41642 5.61282 5.63053 5.67930 5.68534 5.71668 5.72688 49.87893 49.88618 49.91014 49.91262 49.92840 50.02260 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.115477 0.419863 0.281243 0.419829 0.432855 0.408515 -0.786780 0.382606 -0.762265 0.308701 0.384131 0.305607 -0.774548 0.311297 -0.767959 0.308211 -0.755829 -1.00000 3.2391 -3.0784 -0.2185 4.4739 -83.3554 -50.2829 -44.8195 -1.9662 -0.2352 0.6840 -23.8695 9.2031 14.6664 -1.9662 -0.2352 0.6840 54.4436 -36.8442 9.3459 -15.7356 3.9620 13.5961 10.6876 0.5302 -19.8536 -1.6914 -1301.1541 -582.0529 -114.3662 35.4550 -67.5274 -55.6841 15.8614 -0.7901 -0.0414 -358.2993 -203.8202 -132.3268 -11.4563 28.0388 2.5564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF28water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4006082 RMSD=5.861e-09 Dipole=1.1122727,1.3641345,0.0141093 Quadrupole=-15.5770503,7.3165539,8.2604964,-2.7011971,-7.2492565,0.8344928 PG=C01 [X(H11O6)] 0 0.8069896679 -0.1889818327 -0.5450140974 0 1.6920933158 -0.8287518785 0.7372517909 0 1.2825110863 -0.4259870027 -1.34988818 0 -0.3872951872 0.8591059744 -0.9606739695 0 -0.2295330543 -1.3972757301 -0.1721140176 0 1.4853471146 1.2440043614 0.0358278595 0 -3.0321317789 -0.2784841456 -0.075173912 0 -2.3814733138 -0.9994685148 0.0493299898 0 2.1902005029 -1.2116708077 1.5127095256 0 2.6706040221 -0.4633148764 1.8851408301 0 -2.4818168071 0.438738241 -0.4504277859 0 1.2742450164 2.7795260585 0.0999084557 0 -0.9012123883 -2.10708632 0.0711990802 0 -0.6492752764 -2.3954944391 0.956410266 0 -1.1414910932 1.4873444388 -1.1822425321 0 -0.953671952 2.2875686152 -0.6773039847 0 1.8678275901 2.0858775384 0.4099704452 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.807,-.189,-.545;1.6921,-.8288,.7373;1.2825,-.426,-1.3499;-.3873,.8591,-.9607;-.2295,-1.3973,-.1721;1.4853,1.244,.0358;-3.0321,-.2785,-.0752;-2.3815,-.9995,.0493;2.1902,-1.2117,1.5127;2.6706,-.4633,1.8851;-2.4818,.4387,-.4504;1.2742,2.7795,.0999;-.9012,-2.1071,.0712;-.6493,-2.3955,.9564;-1.1415,1.4873,-1.1822;-.9537,2.2876,-.6773;1.8678,2.0859,.41; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF28 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 276.8164599802 17 17 17 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) -0.0136526272 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.684316 0.000000 0.964424 2.164747 0.000000 1.642430 3.171068 2.142710 0.000000 1.635056 2.200639 2.148681 2.395407 0.000000 1.688489 2.197967 2.179501 2.155911 3.156012 0.000000 3.868800 4.825053 4.501422 3.012206 3.019214 4.768428 0.000000 3.343117 4.134770 3.963770 2.907087 2.199576 4.470532 0.979120 0.000000 2.682050 0.998034 3.104137 4.129071 2.954351 2.950989 5.537596 4.804863 0.000000 3.074731 1.551991 3.520456 4.381576 3.676326 2.782037 6.033091 5.401958 0.964121 0.000000 3.349511 4.520911 3.965721 2.196379 2.919107 4.077167 0.978810 1.525865 5.329681 5.728527 0.000000 3.073482 3.687882 3.518138 2.752011 4.447586 1.551289 5.284597 5.258102 4.331816 3.956373 4.459838 0.000000 2.641363 2.966985 3.100683 3.182321 1.007068 4.114210 2.811766 1.848910 3.526550 4.330155 3.041649 5.349058 0.000000 3.040342 2.825725 3.595799 3.786327 1.564030 4.318569 3.350209 2.402539 3.126265 3.951893 3.656539 5.586982 0.964495 0.000000 2.648152 4.132549 3.092690 1.006274 3.189524 2.905717 2.813943 3.039501 5.064348 5.267445 1.852458 3.024802 3.814287 4.460106 0.000000 3.041502 4.325794 3.579982 1.562558 3.789152 2.747071 3.356662 3.656669 5.188908 5.221959 2.409330 2.410331 4.458251 4.969181 0.964675 0.000000 2.685583 2.938207 3.122365 2.910191 4.107323 0.997509 5.462158 5.263647 3.491960 3.052697 4.729985 0.964172 5.036198 5.168858 3.456788 3.030463 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6069,.0426,.8074;1.6767,1.1135,.0687;.8244,.0443,1.7469;-.4798,-1.1614,.5484;-.4746,1.2338,.5162;1.6185,-1.0837,.0596;-2.9604,.0164,-.6899;-2.4166,.782,-.4126;2.2887,1.7548,-.3897;2.9549,1.197,-.8076;-2.419,-.7437,-.3947;1.6659,-2.5306,-.4978;-1.1639,1.937,.3051;-.7454,2.507,-.3508;-1.161,-1.8769,.357;-.7336,-2.4616,-.2802;2.2057,-1.7361,-.4144; 1.8544760 1.2212725 0.8116427 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= 198 RedAO= T EigKep= 5.86D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.400608168397 -458.400608168 1 4.568381873342e+02 -1.648485371372e+03 4.564373208488e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT351.400S Tue Jul 18 13:45:09 2023 -19.10755 -19.10671 -19.10362 -19.10285 -19.09889 -19.06148 -1.00143 -0.99254 -0.99134 -0.98699 -0.98084 -0.91503 -0.51763 -0.51679 -0.51340 -0.50846 -0.50080 -0.42412 -0.39988 -0.39780 -0.38477 -0.37763 -0.36523 -0.31057 -0.30977 -0.30840 -0.30538 -0.30263 -0.27236 -0.27087 0.01354 0.05197 0.05944 0.08385 0.09580 0.10734 0.11592 0.13136 0.13448 0.14386 0.15607 0.16860 0.17630 0.17872 0.18086 0.18414 0.19647 0.20922 0.22154 0.23285 0.23969 0.24703 0.25352 0.26027 0.26426 0.26817 0.28336 0.30240 0.31194 0.31583 0.31726 0.32699 0.37223 0.38032 0.46271 0.51980 0.52800 0.53089 0.55639 0.55816 0.58575 0.58826 0.60812 0.62640 0.63426 0.64377 0.94405 0.94855 0.95858 0.97186 0.97824 0.98368 0.99788 1.01581 1.02234 1.03071 1.03794 1.05768 1.07020 1.07301 1.09321 1.11672 1.19398 1.22344 1.23023 1.26261 1.26491 1.28754 1.29574 1.32319 1.32476 1.33086 1.38694 1.39078 1.41618 1.42840 1.46319 1.47140 1.49865 1.50936 1.52498 1.53767 1.56644 1.58959 1.60964 1.62279 1.67606 1.68751 1.69094 1.75826 1.79072 1.79820 1.86328 2.04907 2.06380 2.07075 2.08186 2.09821 2.28040 2.33895 2.43848 2.45602 2.47765 2.51698 2.55157 2.57971 2.58882 2.62505 2.69018 2.75148 2.75892 2.77445 2.80453 2.87025 2.93696 3.06937 3.07803 3.09121 3.10378 3.12754 3.13119 3.14350 3.14411 3.16152 3.17337 3.19936 3.21306 3.22145 3.31801 3.32895 3.33929 3.34659 3.38108 3.67932 3.70711 3.70777 3.72290 3.74368 3.90657 3.91029 3.92206 3.93890 3.94604 3.96788 4.95079 4.95780 4.95939 5.00718 5.02243 5.20104 5.22794 5.33963 5.34584 5.34964 5.39440 5.41642 5.61282 5.63053 5.67930 5.68534 5.71668 5.72688 49.87893 49.88618 49.91014 49.91262 49.92840 50.02260 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.115477 0.419863 0.281243 0.419829 0.432855 0.408515 -0.786780 0.382606 -0.762265 0.308701 0.384131 0.305607 -0.774548 0.311297 -0.767959 0.308211 -0.755829 -1.00000 3.2391 -3.0784 -0.2185 4.4739 -83.3554 -50.2829 -44.8195 -1.9662 -0.2352 0.6840 -23.8695 9.2031 14.6664 -1.9662 -0.2352 0.6840 54.4436 -36.8442 9.3459 -15.7356 3.9620 13.5961 10.6876 0.5302 -19.8536 -1.6914 -1301.1541 -582.0529 -114.3662 35.4550 -67.5274 -55.6841 15.8614 -0.7901 -0.0414 -358.2993 -203.8202 -132.3268 -11.4563 28.0388 2.5564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF28 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4006082 RMSD=5.861e-09 Dipole=1.1122727,1.3641345,0.0141093 Quadrupole=-15.5770503,7.3165539,8.2604964,-2.7011971,-7.2492565,0.8344928 PG=C01 [X(H11O6)] 0 0.8069896679 -0.1889818327 -0.5450140974 0 1.6920933158 -0.8287518785 0.7372517909 0 1.2825110863 -0.4259870027 -1.34988818 0 -0.3872951872 0.8591059744 -0.9606739695 0 -0.2295330543 -1.3972757301 -0.1721140176 0 1.4853471146 1.2440043614 0.0358278595 0 -3.0321317789 -0.2784841456 -0.075173912 0 -2.3814733138 -0.9994685148 0.0493299898 0 2.1902005029 -1.2116708077 1.5127095256 0 2.6706040221 -0.4633148764 1.8851408301 0 -2.4818168071 0.438738241 -0.4504277859 0 1.2742450164 2.7795260585 0.0999084557 0 -0.9012123883 -2.10708632 0.0711990802 0 -0.6492752764 -2.3954944391 0.956410266 0 -1.1414910932 1.4873444388 -1.1822425321 0 -0.953671952 2.2875686152 -0.6773039847 0 1.8678275901 2.0858775384 0.4099704452 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.807,-.189,-.545;1.6921,-.8288,.7373;1.2825,-.426,-1.3499;-.3873,.8591,-.9607;-.2295,-1.3973,-.1721;1.4853,1.244,.0358;-3.0321,-.2785,-.0752;-2.3815,-.9995,.0493;2.1902,-1.2117,1.5127;2.6706,-.4633,1.8851;-2.4818,.4387,-.4504;1.2742,2.7795,.0999;-.9012,-2.1071,.0712;-.6493,-2.3955,.9564;-1.1415,1.4873,-1.1822;-.9537,2.2876,-.6773;1.8678,2.0859,.41; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF28 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 276.8164599802 17 17 17 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) -0.0136526272 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.684316 0.000000 0.964424 2.164747 0.000000 1.642430 3.171068 2.142710 0.000000 1.635056 2.200639 2.148681 2.395407 0.000000 1.688489 2.197967 2.179501 2.155911 3.156012 0.000000 3.868800 4.825053 4.501422 3.012206 3.019214 4.768428 0.000000 3.343117 4.134770 3.963770 2.907087 2.199576 4.470532 0.979120 0.000000 2.682050 0.998034 3.104137 4.129071 2.954351 2.950989 5.537596 4.804863 0.000000 3.074731 1.551991 3.520456 4.381576 3.676326 2.782037 6.033091 5.401958 0.964121 0.000000 3.349511 4.520911 3.965721 2.196379 2.919107 4.077167 0.978810 1.525865 5.329681 5.728527 0.000000 3.073482 3.687882 3.518138 2.752011 4.447586 1.551289 5.284597 5.258102 4.331816 3.956373 4.459838 0.000000 2.641363 2.966985 3.100683 3.182321 1.007068 4.114210 2.811766 1.848910 3.526550 4.330155 3.041649 5.349058 0.000000 3.040342 2.825725 3.595799 3.786327 1.564030 4.318569 3.350209 2.402539 3.126265 3.951893 3.656539 5.586982 0.964495 0.000000 2.648152 4.132549 3.092690 1.006274 3.189524 2.905717 2.813943 3.039501 5.064348 5.267445 1.852458 3.024802 3.814287 4.460106 0.000000 3.041502 4.325794 3.579982 1.562558 3.789152 2.747071 3.356662 3.656669 5.188908 5.221959 2.409330 2.410331 4.458251 4.969181 0.964675 0.000000 2.685583 2.938207 3.122365 2.910191 4.107323 0.997509 5.462158 5.263647 3.491960 3.052697 4.729985 0.964172 5.036198 5.168858 3.456788 3.030463 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6069,.0426,.8074;1.6767,1.1135,.0687;.8244,.0443,1.7469;-.4798,-1.1614,.5484;-.4746,1.2338,.5162;1.6185,-1.0837,.0596;-2.9604,.0164,-.6899;-2.4166,.782,-.4126;2.2887,1.7548,-.3897;2.9549,1.197,-.8076;-2.419,-.7437,-.3947;1.6659,-2.5306,-.4978;-1.1639,1.937,.3051;-.7454,2.507,-.3508;-1.161,-1.8769,.357;-.7336,-2.4616,-.2802;2.2057,-1.7361,-.4144; 1.8544760 1.2212725 0.8116427 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= 333 RedAO= T EigKep= 3.75D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.404567712419 -458.416365156013 -0.011797443594 -458.416425355943 -0.000060199930 -458.416439540760 -0.000014184817 -458.416447957126 -0.000008416366 -458.416447977290 -0.000000020164 -458.416448039122 -0.000000061832 -458.416448039162 -0.000000000039 -458.416448039303 -0.000000000141 -458.416448039 9 4.567869817850e+02 -1.648642864693e+03 4.566301798478e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 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. PT732.200S Tue Jul 18 13:46:41 2023 -19.10735 -19.10655 -19.10356 -19.10283 -19.09900 -19.06138 -1.00035 -0.99142 -0.99016 -0.98580 -0.97972 -0.91416 -0.51643 -0.51558 -0.51212 -0.50731 -0.49962 -0.42386 -0.40004 -0.39809 -0.38514 -0.37784 -0.36529 -0.31090 -0.31010 -0.30885 -0.30582 -0.30303 -0.27209 -0.27050 0.01226 0.05064 0.05773 0.08198 0.09442 0.10594 0.11529 0.13053 0.13362 0.14273 0.15493 0.16722 0.17553 0.17755 0.17943 0.18187 0.19436 0.20600 0.21937 0.23150 0.23763 0.24246 0.24868 0.25642 0.26167 0.26320 0.27754 0.29144 0.30179 0.31150 0.31530 0.31777 0.35980 0.36558 0.43509 0.46833 0.50249 0.50954 0.51449 0.52133 0.53425 0.54084 0.54620 0.57202 0.58247 0.62169 0.62945 0.66577 0.67305 0.67535 0.69750 0.71031 0.71497 0.74340 0.74706 0.76209 0.76826 0.78185 0.78636 0.80369 0.81710 0.83163 0.84817 0.85364 0.86415 0.87322 0.89292 0.90363 0.91832 0.93184 0.94004 0.94936 0.95955 0.97760 0.98868 0.99959 1.01022 1.02741 1.03267 1.03390 1.04827 1.06470 1.07115 1.07373 1.09956 1.10857 1.11915 1.13093 1.14001 1.14318 1.15967 1.18117 1.18659 1.20507 1.21758 1.22865 1.26333 1.28648 1.29033 1.29825 1.31754 1.33412 1.35838 1.39123 1.41091 1.43945 1.46525 1.47945 1.48582 1.53147 1.55334 1.56681 1.58420 1.59113 1.59999 1.60385 1.61766 1.65552 1.67716 1.68863 1.70136 1.79626 1.84799 1.89706 1.96693 1.97714 2.03790 2.14516 2.19444 2.22806 2.35067 2.39577 2.58787 2.68923 2.71759 2.72279 2.73667 2.74601 2.75783 2.77483 2.79726 2.84173 2.85372 3.02538 3.05410 3.11911 3.12661 3.14271 3.16863 3.18603 3.21727 3.22574 3.24660 3.25044 3.27585 3.28987 3.31210 3.32995 3.37256 3.39209 3.39727 3.40853 3.43604 3.45915 3.46663 3.46993 3.49271 3.51075 3.52985 3.57826 3.59235 3.61197 3.64201 3.77665 3.77910 3.87355 3.88939 3.96018 3.99120 3.99469 4.00627 4.02589 4.06074 4.09843 4.12420 4.13989 4.17114 4.20809 4.22437 4.23063 4.25320 4.27897 4.30192 4.35799 4.38170 4.45063 4.63805 4.66675 4.67129 4.71886 4.76180 4.78056 4.83945 4.87642 4.90892 4.97112 5.00954 5.01025 5.01105 5.01835 5.02006 5.03538 5.03734 5.04005 5.07501 5.11379 5.14508 5.15926 5.17773 5.19251 5.23725 5.25448 5.25943 5.27485 5.30604 5.31737 5.32853 5.33217 5.35590 5.36298 5.38441 5.39603 5.43057 5.45245 5.45974 5.46120 5.47111 5.48136 5.53648 5.58144 5.58777 5.59169 5.59742 5.59860 5.60478 5.60588 5.64262 5.67492 5.71799 5.73023 5.73519 5.80411 5.84263 5.90353 6.04577 6.08145 6.86097 6.90988 6.95678 6.98209 6.98727 7.00727 7.01159 7.02710 7.06989 7.07226 7.14952 14.33146 14.33655 14.34309 14.35527 14.35865 14.36143 14.37027 14.37236 14.39670 14.40311 14.40769 14.41454 14.42437 14.46778 14.47275 14.49248 14.54488 14.56833 14.63301 14.64348 14.64687 14.65104 14.67642 14.68024 15.02929 15.05680 15.05826 15.07523 15.08190 15.10404 50.01518 50.02500 50.03238 50.03552 50.05641 50.19965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.218931 0.526054 0.244257 0.559163 0.560850 0.525445 -0.862908 0.429078 -0.833014 0.301103 0.428242 0.299262 -0.856290 0.291981 -0.855812 0.292845 -0.831324 -1.00000 3.0298 -2.8821 -0.2142 4.1871 -81.4785 -49.5964 -44.5603 -1.8207 -0.3248 0.6965 -22.9335 8.9487 13.9848 -1.8207 -0.3248 0.6965 51.6122 -34.6106 9.2836 -15.4760 3.6338 12.2531 10.1243 0.5829 -19.5326 -1.4972 -1273.2068 -575.5465 -113.3656 32.8152 -64.7663 -51.7470 15.3819 -0.3869 -0.0255 -351.5596 -200.8983 -131.2691 -10.7257 26.0909 2.4962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF28 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.416448 RMSD=4.667e-09 Dipole=1.0392211,1.2780885,0.0163901 Quadrupole=-15.0045633,7.1016137,7.9029496,-2.6309436,-6.8665634,0.7858976 PG=C01 [X(H11O6)] 0 0.8069896679 -0.1889818327 -0.5450140974 0 1.6920933158 -0.8287518785 0.7372517909 0 1.2825110863 -0.4259870027 -1.34988818 0 -0.3872951872 0.8591059744 -0.9606739695 0 -0.2295330543 -1.3972757301 -0.1721140176 0 1.4853471146 1.2440043614 0.0358278595 0 -3.0321317789 -0.2784841456 -0.075173912 0 -2.3814733138 -0.9994685148 0.0493299898 0 2.1902005029 -1.2116708077 1.5127095256 0 2.6706040221 -0.4633148764 1.8851408301 0 -2.4818168071 0.438738241 -0.4504277859 0 1.2742450164 2.7795260585 0.0999084557 0 -0.9012123883 -2.10708632 0.0711990802 0 -0.6492752764 -2.3954944391 0.956410266 0 -1.1414910932 1.4873444388 -1.1822425321 0 -0.953671952 2.2875686152 -0.6773039847 0 1.8678275901 2.0858775384 0.4099704452