Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization acidity/ CONF3 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:-.733,.0635,1.4399;-.9115,-.1066,-1.6794;-1.1146,.0261,2.3204;-.0662,1.3707,1.063;.2932,-1.0222,1.1588;1.8694,-.3936,-.0917;-2.2033,-.6363,-.4945;-1.6702,-.3545,.3292;-.2067,.1633,-2.2989;.5935,.2116,-1.7538;-2.0639,-1.5859,-.5529;1.666,1.1215,-.1242;.9926,-1.6968,.8431;.5701,-2.1342,.0975;.4323,2.1892,.7087;-.0521,2.4314,-.0862;2.1569,.4061,-.5774; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187257/Gau-5941.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187257/" 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/ CONF3 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 R18 1 1 1 1 2 2 4 5 6 6 7 7 9 10 12 12 13 15 3 4 5 8 7 9 15 13 13 17 8 11 10 17 15 17 14 16 0.9604 1.5151 1.5202 1.5122 1.8311 0.9764 1.0218 1.0217 1.8278 0.9788 1.0208 0.9615 0.9694 1.9662 1.8319 0.9788 0.9622 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 8 2 5 5 6 4 4 12 6 6 10 1 1 1 1 1 1 7 7 7 9 13 13 13 15 15 15 17 17 17 4 5 8 5 8 8 8 11 11 10 6 14 14 12 16 16 10 12 12 115.8879 114.2022 114.6061 105.8494 109.1799 94.8808 94.2373 98.289 104.2417 104.6468 90.901 103.8223 97.9586 91.1077 104.0391 96.3224 88.9982 102.7174 87.1686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 7 1 1 13 1 9 15 7 1 1 13 1 9 15 2 4 5 6 8 10 12 2 4 5 6 8 10 12 9 15 13 17 7 17 17 9 15 13 17 7 17 17 4 2 2 2 10 1 2 4 2 2 2 10 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.4643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.1408 172.852 170.6688 173.1752 177.4851 168.7387 178.6778 184.2912 176.8497 172.0239 178.6022 183.0631 186.5787 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 3 4 4 5 5 3 3 4 4 8 8 3 3 5 5 8 8 8 11 2 2 5 5 14 14 4 4 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 13 13 13 13 15 15 15 15 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 17 17 17 17 17 17 17 17 17 17 2 11 2 11 2 11 6 14 6 14 6 14 12 16 12 16 12 16 10 10 6 12 10 12 10 12 6 10 6 10 173.6249 -87.7771 40.6678 139.2657 -67.0418 31.5561 -143.0766 119.3572 -13.6888 -111.255 96.9947 -0.5715 141.42 -122.7134 13.5643 109.4308 -86.1997 9.6668 19.1513 -85.8408 39.5804 -63.2269 -72.4402 14.0737 31.0994 117.6132 -13.7059 74.2813 -117.5503 -29.5631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 294.6498487197 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= 2.69D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 40 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00082 0.00232 0.00310 0.00559 0.00690 0.00712 0.00954 0.01218 0.01546 0.01689 0.01915 0.02012 0.02185 0.02577 0.03192 0.04155 0.04477 0.04689 0.05048 0.05357 0.05657 0.06225 0.07033 0.07093 0.07396 0.07663 0.07824 0.08374 0.09008 0.10422 0.10744 0.11214 0.12326 0.40316 0.41650 0.43154 0.48719 0.49300 0.49983 0.51886 0.55158 0.55254 0.55383 0.55814 -2.61001972e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.82019 2.98896 3.01789 2.99008 3.44389 1.85402 1.92011 1.91529 3.48500 1.85423 1.91904 1.82257 1.84771 3.54726 3.47062 1.85467 1.82327 1.82228 2.03537 2.01746 2.00843 1.79107 1.98488 1.56130 1.73117 1.85285 1.83580 1.82114 1.59327 1.82766 1.81965 1.60143 1.83934 1.91393 1.59390 1.79632 1.68918 3.12187 3.05817 3.04590 2.98419 3.02928 3.05491 3.02056 3.14523 3.24384 3.06259 2.97650 3.14967 3.10553 3.31410 3.12742 -1.26040 0.70357 2.59894 -1.09292 0.80244 -2.60861 1.85922 -0.37151 -2.18686 1.61618 -0.19917 2.62550 -1.74223 0.41168 2.32714 -1.22283 0.69263 0.18879 -1.71007 0.76693 -1.03027 -1.33151 0.35295 0.49083 2.17529 -0.42926 1.17235 -2.27204 -0.67043 0.00001 0.00001 -0.00003 -0.00000 0.00004 -0.00002 -0.00002 0.00004 0.00003 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00060 0.00050 -0.00037 0.00092 -0.00009 -0.00010 -0.00002 -0.00056 0.00004 0.00013 -0.00001 0.00007 -0.00128 0.00028 -0.00001 0.00004 0.00003 0.00052 -0.00014 -0.00079 0.00014 0.00023 -0.00001 0.00006 -0.00002 0.00021 -0.00003 -0.00003 -0.00027 0.00135 0.00025 -0.00010 -0.00062 0.00011 0.00004 0.00052 -0.00043 -0.00043 -0.00026 -0.00005 0.00006 0.00011 -0.00012 0.00051 0.00035 -0.00007 0.00036 0.00031 -0.00013 0.00025 0.00092 0.00102 0.00082 0.00091 0.00062 0.00071 -0.00091 -0.00226 -0.00016 -0.00151 0.00007 -0.00129 0.00050 -0.00017 0.00026 -0.00041 0.00025 -0.00042 -0.00080 -0.00108 -0.00012 -0.00019 -0.00042 0.00009 -0.00067 -0.00017 -0.00030 -0.00014 -0.00021 -0.00006 0.00002 0.00006 -0.00056 0.00001 0.00069 -0.00003 0.00000 0.00013 0.00074 -0.00002 0.00002 0.00001 0.00002 0.00024 0.00006 0.00002 0.00000 0.00002 -0.00025 0.00002 -0.00000 0.00026 0.00003 0.00007 0.00012 0.00006 -0.00002 -0.00002 -0.00001 0.00005 0.00019 0.00021 -0.00000 -0.00009 0.00010 0.00001 -0.00027 -0.00016 -0.00011 0.00008 -0.00001 -0.00007 0.00022 0.00018 -0.00039 0.00032 -0.00005 -0.00007 0.00006 -0.00012 0.00019 -0.00037 -0.00028 0.00001 0.00010 -0.00030 -0.00021 0.00007 -0.00013 -0.00006 -0.00026 0.00001 -0.00019 0.00016 0.00008 0.00014 0.00005 -0.00000 -0.00009 -0.00009 -0.00008 0.00005 0.00003 0.00022 -0.00004 0.00027 0.00001 -0.00007 0.00002 -0.00014 -0.00006 0.00002 0.00067 -0.00006 -0.00037 0.00161 -0.00012 -0.00010 0.00011 0.00018 0.00002 0.00015 -0.00000 0.00009 -0.00104 0.00034 0.00001 0.00004 0.00004 0.00027 -0.00012 -0.00080 0.00039 0.00026 0.00006 0.00018 0.00004 0.00020 -0.00005 -0.00004 -0.00022 0.00155 0.00046 -0.00011 -0.00071 0.00022 0.00005 0.00025 -0.00060 -0.00054 -0.00018 -0.00007 -0.00002 0.00033 0.00006 0.00012 0.00066 -0.00012 0.00029 0.00037 -0.00025 0.00044 0.00055 0.00073 0.00083 0.00101 0.00032 0.00050 -0.00084 -0.00240 -0.00022 -0.00178 0.00007 -0.00148 0.00066 -0.00009 0.00040 -0.00036 0.00025 -0.00051 -0.00090 -0.00115 -0.00007 -0.00016 -0.00021 0.00005 -0.00041 -0.00015 -0.00037 -0.00013 -0.00036 -0.00012 1.82021 2.98963 3.01783 2.98971 3.44550 1.85390 1.92001 1.91541 3.48517 1.85425 1.91919 1.82257 1.84780 3.54622 3.47096 1.85468 1.82331 1.82232 2.03565 2.01734 2.00764 1.79146 1.98514 1.56136 1.73135 1.85289 1.83600 1.82109 1.59324 1.82744 1.82120 1.60188 1.83924 1.91322 1.59412 1.79638 1.68943 3.12127 3.05762 3.04572 2.98413 3.02927 3.05524 3.02062 3.14534 3.24450 3.06247 2.97679 3.15004 3.10529 3.31454 3.12797 -1.25966 0.70440 2.59995 -1.09261 0.80294 -2.60945 1.85683 -0.37173 -2.18864 1.61626 -0.20065 2.62616 -1.74232 0.41208 2.32678 -1.22258 0.69213 0.18789 -1.71123 0.76686 -1.03042 -1.33172 0.35299 0.49042 2.17513 -0.42963 1.17223 -2.27240 -0.67054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.001694 0.000509 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.304912e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 4 5 6 6 7 7 9 10 12 12 13 15 3 4 5 8 7 9 15 13 13 17 8 11 10 17 15 17 14 16 0.9632 1.5817 1.597 1.5823 1.8224 0.9811 1.0161 1.0135 1.8442 0.9812 1.0155 0.9645 0.9778 1.8771 1.8366 0.9814 0.9648 0.9643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 8 2 5 5 6 4 4 12 6 6 10 1 1 1 1 1 1 7 7 7 9 13 13 13 15 15 15 17 17 17 4 5 8 5 8 8 8 11 11 10 6 14 14 12 16 16 10 12 12 116.6182 115.5919 115.0748 102.6209 113.725 89.456 99.1887 106.1603 105.1838 104.3439 91.2877 104.7171 104.2583 91.755 105.3867 109.6603 91.3237 102.9217 96.7829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 7 1 1 13 1 9 15 7 1 1 13 1 9 2 4 5 6 8 10 12 2 4 5 6 8 10 9 15 13 17 7 17 17 9 15 13 17 7 17 4 2 2 2 10 1 2 4 2 2 2 10 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.8698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.22 174.5173 170.9816 173.5652 175.0333 173.0654 180.2081 185.8582 175.4733 170.5408 180.4629 177.934 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3 3 4 4 5 5 3 3 4 4 8 8 3 3 5 5 8 8 8 11 2 2 5 5 14 14 4 4 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 13 13 13 13 15 15 15 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 17 17 17 17 17 17 17 17 17 2 11 2 11 2 11 6 14 6 14 6 14 12 16 12 16 12 16 10 10 6 12 10 12 10 12 6 10 6 179.1881 -72.2154 40.3118 148.9083 -62.62 45.9765 -149.4625 106.5257 -21.2862 -125.2981 92.6004 -11.4114 150.43 -99.8223 23.5874 133.3351 -70.0628 39.6849 10.8167 -97.9799 43.9417 -59.03 -76.2899 20.2223 28.1225 124.6347 -24.5948 67.1709 -130.1783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0156091963 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:-.733,.0635,1.4399;-.9115,-.1066,-1.6794;-1.1146,.0261,2.3204;-.0662,1.3707,1.063;.2932,-1.0222,1.1588;1.8694,-.3936,-.0918;-2.2032,-.6363,-.4945;-1.6702,-.3545,.3292;-.2067,.1633,-2.2989;.5935,.2116,-1.7538;-2.0639,-1.5859,-.5529;1.666,1.1215,-.1242;.9926,-1.6968,.8431;.5701,-2.1342,.0975;.4323,2.1892,.7087;-.0521,2.4314,-.0862;2.1569,.4061,-.5774; 0.000000 3.129014 0.000000 0.960369 4.007133 0.000000 1.515082 3.227625 2.118573 0.000000 1.520218 3.216320 2.104857 2.421698 0.000000 3.054145 3.215038 3.859980 2.862368 2.107953 0.000000 2.528522 1.831144 3.089939 3.319804 3.019027 4.099733 0.000000 1.512232 2.161326 2.102038 2.467340 2.233632 3.564805 1.020792 0.000000 3.776986 0.976435 4.709684 3.574881 3.689286 3.080890 2.807391 3.052335 0.000000 3.461458 1.540071 4.421734 3.116645 3.177380 2.181001 3.182239 3.127910 0.969385 0.000000 2.909156 2.187496 3.428643 3.917071 2.967079 4.135851 0.961466 1.565035 3.091493 3.425609 0.000000 3.053083 3.251195 3.861135 2.114789 2.850664 1.529049 4.265953 3.676232 3.025591 2.152641 4.628817 0.000000 2.536279 3.537964 3.096980 3.252540 1.021686 1.827811 3.623168 3.025979 3.843228 3.247326 3.362088 3.054785 0.000000 2.886183 3.076277 3.527935 3.690724 1.561843 2.180297 3.207073 2.870509 3.409500 2.988414 2.767957 3.442335 0.962181 0.000000 2.532043 3.574837 3.109632 1.021754 3.245829 3.062232 4.046932 3.321925 3.682131 3.162476 4.698304 1.831934 3.928483 4.368575 0.000000 2.898219 3.117401 3.564624 1.563958 3.687396 3.416586 3.768999 3.248428 3.172366 2.850512 4.517055 2.160842 4.358540 4.611452 0.961858 0.000000 3.540991 3.300323 4.386889 2.926366 2.920258 0.978833 4.483785 4.005894 2.934079 1.966202 4.667302 0.978799 2.792047 3.070294 2.794242 3.036863 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:.6062,-1.4841,-.4736;1.0249,1.5993,-.145;.9122,-2.3699,-.6834;-.5477,-.9678,-1.3087;.1865,-1.2966,.9755;-1.4283,.0354,1.2233;2.3453,.347,-.3483;1.6952,-.4358,-.4288;.3113,2.2538,-.0193;-.4578,1.7292,.2507;2.6453,.3124,.5645;-1.9165,.216,-.2144;-.1213,-1.0389,1.915;.4945,-.3476,2.177;-1.3357,-.5256,-1.7856;-.9631,.2817,-2.1525;-2.0115,.6031,.6795; 1.6988800 1.4623987 1.3708926 -19.10334 -19.10165 -19.10036 -19.09989 -19.09932 -19.06066 -1.00510 -0.99361 -0.98742 -0.98581 -0.97788 -0.91835 -0.51543 -0.51296 -0.51053 -0.51036 -0.50721 -0.42831 -0.39931 -0.39804 -0.39248 -0.38107 -0.35713 -0.31001 -0.30838 -0.30414 -0.30365 -0.30194 -0.27337 -0.26989 0.01546 0.05828 0.07097 0.07504 0.10189 0.11155 0.12201 0.12468 0.13591 0.15549 0.16072 0.17126 0.17439 0.17854 0.18927 0.19919 0.20347 0.21747 0.22002 0.23262 0.24237 0.25733 0.26740 0.26987 0.27458 0.28417 0.29291 0.30325 0.34037 0.34586 0.39437 0.41806 0.43921 0.46089 0.48180 0.52880 0.53175 0.53696 0.54488 0.56505 0.59298 0.61888 0.62964 0.63443 0.65952 0.67873 0.90734 0.94771 0.95253 0.96022 1.00468 1.00686 1.02240 1.02830 1.04090 1.05313 1.06032 1.09125 1.09799 1.10193 1.11047 1.13516 1.14632 1.16255 1.24313 1.26542 1.28104 1.28962 1.30790 1.31150 1.34551 1.36327 1.40839 1.42491 1.43694 1.45270 1.47900 1.48854 1.50731 1.52814 1.54113 1.56344 1.59455 1.62124 1.62783 1.65307 1.68475 1.73024 1.75164 1.75924 1.78955 1.80896 1.99971 2.04496 2.06182 2.08059 2.10175 2.16528 2.29736 2.33829 2.38978 2.39099 2.47048 2.60413 2.61707 2.64599 2.65424 2.68318 2.73227 2.74259 2.75614 2.76992 2.80257 2.88236 3.01821 3.05217 3.10244 3.11903 3.13064 3.13948 3.15012 3.16372 3.17024 3.17733 3.18728 3.22674 3.27735 3.31224 3.31675 3.35457 3.36227 3.39790 3.40472 3.67038 3.71878 3.75416 3.77425 3.83293 3.91377 3.93029 3.95237 3.95548 3.97097 3.97587 4.96966 5.02619 5.04201 5.05589 5.08364 5.09554 5.10513 5.34183 5.38087 5.39169 5.42041 5.48391 5.57860 5.72479 5.74447 5.75614 5.78658 5.82294 49.90857 49.91021 49.92073 49.93521 49.94854 50.03083 1-A. 3.8604 -2.2505 1.1182 4.6063 -60.8977 -60.1220 -51.2970 -4.0618 7.4619 1.6659 -3.4588 -2.6831 6.1419 -4.0618 7.4619 1.6659 18.9952 -47.2926 -2.0519 3.3300 -7.5808 17.2443 17.5154 20.2329 -9.1908 10.7679 -664.8405 -513.1967 -406.7772 2.0793 59.4281 -28.7891 20.7525 2.1997 9.4593 -168.5700 -176.7203 -161.0304 -9.5390 -2.1371 -16.9959 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:-.7891,.1189,1.4726;-.8572,-.2961,-1.8045;-1.208,.0571,2.3377;.0008,1.4535,1.1614;.2923,-1.0104,1.1475;1.8093,-.3533,-.1863;-2.1473,-.6969,-.5812;-1.6691,-.3968,.263;-.1558,-.0665,-2.4509;.626,.1342,-1.8991;-2.1758,-1.6594,-.5267;1.6085,1.1686,-.2001;1.0084,-1.6588,.8409;.5657,-2.2276,.1995;.5848,2.2382,.8866;.0185,2.8018,.3466;2.0406,.4466,-.7054; 0.000000 3.303943 0.000000 0.963202 4.171982 0.000000 1.581688 3.548774 2.189674 0.000000 1.596999 3.247442 2.192502 2.481124 0.000000 3.118724 3.119660 3.955152 2.889895 2.124206 0.000000 2.593873 1.822427 3.157616 3.503541 3.006336 3.991050 0.000000 1.582280 2.223414 2.173283 2.649384 2.237416 3.507581 1.015512 0.000000 3.978604 0.981105 4.904413 3.922232 3.747072 3.012081 2.803405 3.124778 0.000000 3.656557 1.547226 4.617290 3.390851 3.271535 2.138105 3.180895 3.197414 0.977766 0.000000 3.013746 2.286884 3.476764 4.156600 3.052167 4.207500 0.964464 1.573058 3.212497 3.598608 0.000000 3.106160 3.286262 3.950797 2.125961 2.880420 1.535161 4.210860 3.661673 3.115254 2.218566 4.735572 0.000000 2.605809 3.512204 3.177623 3.287002 1.013530 1.844180 3.592465 3.015918 3.837579 3.296719 3.465489 3.072175 0.000000 2.993704 3.125884 3.596927 3.846382 1.566845 2.282186 3.211327 2.889672 3.495066 3.159946 2.892426 3.575105 0.964832 0.000000 2.592744 3.967875 3.174448 1.016078 3.272216 3.060475 4.270035 3.523090 4.123012 3.491203 4.980929 1.836571 3.920269 4.518400 0.000000 3.019590 3.871868 3.605845 1.575519 3.905086 3.666867 4.218083 3.617466 4.010493 3.539570 5.047781 2.344052 4.595830 5.061238 0.964309 0.000000 3.585763 3.186988 4.468250 2.942677 2.934734 0.981214 4.342911 3.925638 2.852089 1.877129 4.716464 0.981449 2.808775 3.185176 2.804189 3.277586 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:.0207,-1.7495,-.0649;1.4932,1.1434,-.6807;.0497,-2.7091,.0122;-1.2218,-1.1371,-.8284;.0123,-.9465,1.3156;-.9943,.9198,1.1887;2.2246,-.5259,-.6761;1.3975,-1.0646,-.4374;1.082,2.0341,-.6875;.1976,1.8956,-.2941;2.7886,-.5696,.1051;-1.7334,.8125,-.1525;-.0186,-.3353,2.1235;.8668,.0442,2.1777;-2.0062,-.6408,-1.2417;-1.7298,-.4288,-2.1409;-1.4432,1.4724,.5135; 1.6302511 1.4564475 1.2714989 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= 3.08D-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 1.51878974e+00 -8.85401841e-01 4.39951828e-01 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 -0.000850281 0.001062535 0.004425331 -0.003164826 -0.000876047 0.002386096 -0.001500594 0.000097577 0.002771153 0.000168288 -0.000104655 -0.000071996 0.000110336 -0.000232966 -0.000458451 0.000075206 -0.002106909 0.001308521 -0.001834309 0.001427518 -0.003250260 0.000202020 0.000047429 0.000549263 -0.000667927 0.000590360 -0.004964897 0.004438550 0.000797393 0.002154343 -0.000792201 -0.003525788 -0.000544237 -0.000674570 0.002084898 0.001147572 0.002874662 -0.001274824 0.000779825 -0.000785517 -0.002570784 -0.001904900 0.002610733 0.002285690 0.000672156 -0.001506666 0.002249029 -0.002251694 0.001297098 0.000049544 -0.002747824 0.004964897 0.001960474 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.402442497345 -458.402443429107 -0.000000931762 -458.402443425997 0.000000003109 -458.402443442222 -0.000000016224 -458.402443442425 -0.000000000203 -458.402443442504 -0.000000000079 -458.402443442507 -0.000000000003 -458.402443443 7 4.568495957884e+02 -1.674750555192e+03 4.697576152359e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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) PT8150.900S Tue Jul 18 13:25:17 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 -1.152647 0.411133 0.305025 0.462858 0.466111 0.392318 -0.798499 0.466522 -0.806275 0.364814 0.294770 0.379950 -0.797053 0.298088 -0.793301 0.297408 -0.791222 -1.00000 -19.10564 -19.10515 -19.10438 -19.10406 -19.09863 -19.05643 -1.00445 -0.99298 -0.98905 -0.98657 -0.97727 -0.91008 -0.51775 -0.51534 -0.51229 -0.50888 -0.50678 -0.42115 -0.40352 -0.39381 -0.39227 -0.37762 -0.36106 -0.31101 -0.30905 -0.30679 -0.30352 -0.30325 -0.26918 -0.26665 0.01566 0.05713 0.06972 0.07524 0.09788 0.11139 0.12207 0.12671 0.13460 0.15269 0.15727 0.16820 0.17286 0.18128 0.18806 0.19354 0.20695 0.21148 0.22574 0.23125 0.24561 0.25130 0.26257 0.26815 0.27018 0.27674 0.28676 0.29163 0.31963 0.32943 0.37791 0.39306 0.43433 0.45062 0.47928 0.51708 0.52172 0.53506 0.54751 0.56759 0.58468 0.61413 0.61648 0.63002 0.65246 0.66268 0.91714 0.95030 0.95992 0.96868 1.00407 1.01256 1.02222 1.03274 1.03981 1.05350 1.06103 1.08032 1.09215 1.09757 1.10076 1.13053 1.14807 1.16543 1.24383 1.25936 1.27297 1.28616 1.29059 1.30419 1.34630 1.35345 1.39331 1.40214 1.42384 1.46384 1.47411 1.49092 1.51554 1.52755 1.53272 1.55828 1.57820 1.61290 1.62922 1.65945 1.67756 1.70585 1.75325 1.77794 1.78022 1.79058 1.98836 2.02829 2.05353 2.07844 2.09492 2.20014 2.29642 2.30705 2.35682 2.38959 2.46083 2.57280 2.59636 2.61817 2.64661 2.69181 2.72145 2.72768 2.75872 2.76044 2.80511 2.82629 3.00619 3.05757 3.09588 3.09766 3.12133 3.12277 3.13590 3.14752 3.15535 3.16592 3.16834 3.20370 3.26782 3.28073 3.30906 3.32327 3.33617 3.35343 3.39095 3.67700 3.71310 3.73299 3.76110 3.79035 3.90402 3.90842 3.93148 3.93813 3.95171 3.95433 4.96218 5.01410 5.02672 5.05206 5.06003 5.08975 5.12533 5.33003 5.37762 5.38718 5.40595 5.46630 5.59094 5.67347 5.69853 5.72802 5.72937 5.79072 49.89647 49.90012 49.90625 49.92981 49.94438 50.01656 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 -1.148690 0.404123 0.300568 0.431581 0.443983 0.388908 -0.780642 0.439679 -0.814083 0.389647 0.299386 0.395333 -0.782725 0.306114 -0.778683 0.303484 -0.797981 -1.00000 1.11469757e+00 -1.50372289e+00 3.53912346e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8333 -3.8221 0.8996 4.8420 -57.2804 -59.9505 -50.1132 -3.7113 12.2115 1.8958 -1.4991 -4.1691 5.6682 -3.7113 12.2115 1.8958 32.1611 -50.3872 -26.3875 -3.3952 -6.9525 23.6411 -1.6551 3.6218 9.0950 7.6590 -619.5616 -523.3201 -381.5859 -14.9385 37.2987 -26.8796 12.8755 52.8286 27.6862 -223.3806 -161.7711 -159.6421 -22.3447 19.5244 -2.1192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4024434 1.791E-9 2.411E-5 -4.4127434,10.9834821,-6.5707387,0.5838986,-3.7520379,-0.5213961 C01 [X(H11O6)] -1.3137351 -0.9112018 1.0357598 0.000048971 -0.000035275 -0.000044122 0.000037296 0.000005970 -0.000042177 -0.000012193 0.000019045 0.000003684 -0.000008438 0.000053817 0.000007318 -0.000056907 0.000051209 0.000031260 0.000027072 0.000032265 0.000000830 -0.000013833 -0.000006357 0.000020689 -0.000015564 -0.000000355 0.000021743 -0.000017501 -0.000022503 0.000003670 0.000007756 -0.000002167 0.000007933 -0.000005290 -0.000003758 0.000009533 -0.000004199 0.000007895 -0.000024987 0.000014051 -0.000030664 -0.000017134 -0.000012765 -0.000021858 0.000034417 0.000004887 -0.000022943 0.000011642 0.000000141 0.000001263 -0.000029384 0.000006516 -0.000025584 0.000005085 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:-.7891,.1189,1.4726;-.8572,-.2961,-1.8045;-1.208,.0571,2.3377;.0008,1.4535,1.1614;.2923,-1.0104,1.1475;1.8093,-.3533,-.1863;-2.1473,-.6969,-.5812;-1.6691,-.3968,.2629;-.1558,-.0665,-2.4509;.626,.1342,-1.8991;-2.1758,-1.6594,-.5267;1.6085,1.1686,-.2001;1.0084,-1.6588,.8409;.5657,-2.2276,.1995;.5848,2.2382,.8866;.0185,2.8018,.3466;2.0406,.4466,-.7054; Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization acidity/ CONF3 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:-.7891,.1189,1.4726;-.8572,-.2961,-1.8045;-1.208,.0571,2.3377;.0008,1.4535,1.1614;.2923,-1.0104,1.1475;1.8093,-.3533,-.1863;-2.1473,-.6969,-.5812;-1.6691,-.3968,.263;-.1558,-.0665,-2.4509;.626,.1342,-1.8991;-2.1758,-1.6594,-.5267;1.6085,1.1686,-.2001;1.0084,-1.6588,.8409;.5657,-2.2276,.1995;.5848,2.2382,.8866;.0185,2.8018,.3466;2.0406,.4466,-.7054; Optimization acidity/ CONF3 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/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 4 5 6 6 7 7 9 10 12 12 13 15 3 4 5 8 7 9 15 13 13 17 8 11 10 17 15 17 14 16 0.9632 1.5817 1.597 1.5823 1.8224 0.9811 1.0161 1.0135 1.8442 0.9812 1.0155 0.9645 0.9778 1.8771 1.8366 0.9814 0.9648 0.9643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 2 2 8 2 5 5 6 4 4 12 6 6 10 1 1 1 1 1 1 7 7 7 9 13 13 13 15 15 15 17 17 17 4 5 8 5 8 8 8 11 11 10 6 14 14 12 16 16 10 12 12 116.6182 115.5919 115.0748 102.6209 113.725 89.456 99.1887 106.1603 105.1838 104.3439 91.2877 104.7171 104.2583 91.755 105.3867 109.6603 91.3237 102.9217 96.7829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A32 A33 7 1 1 13 1 9 15 7 1 1 13 1 9 15 2 4 5 6 8 10 12 2 4 5 6 8 10 12 9 15 13 17 7 17 17 9 15 13 17 7 17 17 4 2 2 2 10 1 2 4 2 2 2 10 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.8698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.22 174.5173 170.9816 173.5652 175.0333 173.0654 180.2081 185.8582 175.4733 170.5408 180.4629 177.934 189.8842 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 3 4 4 5 5 3 3 4 4 8 8 3 3 5 5 8 8 8 11 2 2 5 5 14 14 4 4 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 13 13 13 13 15 15 15 15 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 17 17 17 17 17 17 17 17 17 17 2 11 2 11 2 11 6 14 6 14 6 14 12 16 12 16 12 16 10 10 6 12 10 12 10 12 6 10 6 10 179.1881 -72.2154 40.3118 148.9083 -62.62 45.9765 -149.4625 106.5257 -21.2862 -125.2981 92.6004 -11.4114 150.43 -99.8223 23.5874 133.3351 -70.0628 39.6849 10.8167 -97.9799 43.9417 -59.03 -76.2899 20.2223 28.1225 124.6347 -24.5948 67.1709 -130.1783 -38.4126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00072 0.00141 0.00172 0.00242 0.00325 0.00417 0.00529 0.00594 0.00655 0.00710 0.00804 0.00884 0.00941 0.01050 0.01156 0.01351 0.01466 0.01513 0.01638 0.01733 0.01845 0.01858 0.01963 0.02494 0.02559 0.02783 0.02853 0.02917 0.05695 0.06002 0.07002 0.07682 0.09057 0.35314 0.35671 0.36668 0.43335 0.44203 0.45529 0.46867 0.52632 0.52779 0.52803 0.52853 Angle between quadratic step and forces= 71.61 degrees. 1 2 3 0.00416691 0.00001203 0.00000000 0.00001128 0.00000213 0.00000213 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.82019 2.98896 3.01789 2.99008 3.44389 1.85402 1.92011 1.91529 3.48500 1.85423 1.91904 1.82257 1.84771 3.54726 3.47062 1.85467 1.82327 1.82228 2.03537 2.01746 2.00843 1.79107 1.98488 1.56130 1.73117 1.85285 1.83580 1.82114 1.59327 1.82766 1.81965 1.60143 1.83934 1.91393 1.59390 1.79632 1.68918 3.12187 3.05817 3.04590 2.98419 3.02928 3.05491 3.02056 3.14523 3.24384 3.06259 2.97650 3.14967 3.10553 3.31410 3.12742 -1.26040 0.70357 2.59894 -1.09292 0.80244 -2.60861 1.85922 -0.37151 -2.18686 1.61618 -0.19917 2.62550 -1.74223 0.41168 2.32714 -1.22283 0.69263 0.18879 -1.71007 0.76693 -1.03027 -1.33151 0.35295 0.49083 2.17529 -0.42926 1.17235 -2.27204 -0.67043 0.00001 0.00001 -0.00003 -0.00000 0.00004 -0.00002 -0.00002 0.00004 0.00003 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 0.00003 0.00108 -0.00245 0.00009 0.00304 -0.00022 -0.00023 0.00050 0.00137 -0.00009 -0.00003 0.00000 0.00006 -0.00027 0.00102 -0.00002 -0.00003 0.00002 -0.00119 -0.00070 -0.00138 0.00047 0.00345 -0.00030 -0.00120 0.00064 -0.00002 -0.00008 -0.00033 0.00021 0.00646 -0.00021 -0.00003 -0.00200 0.00223 0.00007 -0.00147 -0.00090 -0.00016 -0.00006 0.00129 -0.00015 0.00063 -0.00025 -0.00100 0.00111 -0.00008 -0.00092 -0.00039 0.00057 0.00028 -0.00536 -0.00520 -0.00607 -0.00591 -0.00667 -0.00651 -0.00171 -0.00829 -0.00332 -0.00990 0.00019 -0.00639 0.00127 -0.00104 0.00269 0.00039 0.00226 -0.00004 0.00832 0.00879 -0.00605 -0.00638 0.00395 0.00279 0.00412 0.00296 -0.00159 0.00050 -0.00131 0.00078 0.00003 0.00108 -0.00245 0.00009 0.00304 -0.00022 -0.00023 0.00050 0.00136 -0.00009 -0.00003 0.00000 0.00006 -0.00027 0.00102 -0.00002 -0.00003 0.00002 -0.00119 -0.00070 -0.00138 0.00047 0.00345 -0.00030 -0.00121 0.00064 -0.00003 -0.00009 -0.00034 0.00021 0.00646 -0.00021 -0.00003 -0.00200 0.00223 0.00007 -0.00147 -0.00090 -0.00016 -0.00007 0.00129 -0.00016 0.00062 -0.00025 -0.00100 0.00111 -0.00008 -0.00092 -0.00039 0.00057 0.00027 -0.00536 -0.00520 -0.00607 -0.00591 -0.00667 -0.00651 -0.00171 -0.00829 -0.00332 -0.00990 0.00018 -0.00640 0.00127 -0.00104 0.00269 0.00039 0.00226 -0.00004 0.00831 0.00879 -0.00606 -0.00638 0.00395 0.00279 0.00413 0.00296 -0.00159 0.00050 -0.00131 0.00078 1.82022 2.99004 3.01544 2.99016 3.44693 1.85380 1.91988 1.91580 3.48636 1.85414 1.91901 1.82258 1.84777 3.54699 3.47163 1.85465 1.82324 1.82230 2.03418 2.01676 2.00706 1.79154 1.98833 1.56100 1.72996 1.85349 1.83578 1.82106 1.59293 1.82786 1.82611 1.60122 1.83932 1.91194 1.59613 1.79640 1.68771 3.12096 3.05800 3.04583 2.98548 3.02912 3.05553 3.02031 3.14422 3.24495 3.06251 2.97557 3.14928 3.10610 3.31438 3.12207 -1.26559 0.69750 2.59303 -1.09959 0.79593 -2.61032 1.85093 -0.37483 -2.19676 1.61636 -0.20556 2.62677 -1.74327 0.41437 2.32752 -1.22056 0.69259 0.19710 -1.70128 0.76087 -1.03664 -1.32756 0.35573 0.49496 2.17825 -0.43085 1.17285 -2.27335 -0.66965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.016170 0.004167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.553596e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 289.7493468316 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) -0.0147533595 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.303943 0.000000 0.963202 4.171982 0.000000 1.581688 3.548774 2.189674 0.000000 1.596999 3.247442 2.192502 2.481124 0.000000 3.118724 3.119660 3.955152 2.889895 2.124206 0.000000 2.593873 1.822427 3.157616 3.503541 3.006336 3.991050 0.000000 1.582280 2.223414 2.173283 2.649384 2.237416 3.507581 1.015512 0.000000 3.978604 0.981105 4.904413 3.922232 3.747072 3.012081 2.803405 3.124778 0.000000 3.656557 1.547226 4.617290 3.390851 3.271535 2.138105 3.180895 3.197414 0.977766 0.000000 3.013746 2.286884 3.476764 4.156600 3.052167 4.207500 0.964464 1.573058 3.212497 3.598608 0.000000 3.106160 3.286262 3.950797 2.125961 2.880420 1.535161 4.210860 3.661673 3.115254 2.218566 4.735572 0.000000 2.605809 3.512204 3.177623 3.287002 1.013530 1.844180 3.592465 3.015918 3.837579 3.296719 3.465489 3.072175 0.000000 2.993704 3.125884 3.596927 3.846382 1.566845 2.282186 3.211327 2.889672 3.495066 3.159946 2.892426 3.575105 0.964832 0.000000 2.592744 3.967875 3.174448 1.016078 3.272216 3.060475 4.270035 3.523090 4.123012 3.491203 4.980929 1.836571 3.920269 4.518400 0.000000 3.019590 3.871868 3.605845 1.575519 3.905086 3.666867 4.218083 3.617466 4.010493 3.539570 5.047781 2.344052 4.595830 5.061238 0.964309 0.000000 3.585763 3.186988 4.468250 2.942677 2.934734 0.981214 4.342911 3.925638 2.852089 1.877129 4.716464 0.981449 2.808775 3.185176 2.804189 3.277586 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:.0207,-1.7495,-.0649;1.4932,1.1434,-.6807;.0497,-2.7091,.0122;-1.2218,-1.1371,-.8284;.0123,-.9465,1.3156;-.9943,.9198,1.1887;2.2246,-.5259,-.6761;1.3975,-1.0646,-.4374;1.082,2.0341,-.6875;.1976,1.8956,-.2941;2.7886,-.5696,.1051;-1.7334,.8125,-.1525;-.0186,-.3353,2.1235;.8668,.0442,2.1777;-2.0062,-.6408,-1.2417;-1.7298,-.4288,-2.1409;-1.4432,1.4724,.5135; 1.6302511 1.4564475 1.2714989 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= 3.08D-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 -458.402443442512 -458.402443443 1 4.568495944389e+02 -1.674750560139e+03 4.697576215315e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. 5144 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343715. 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= 2.99D+01 1.22D+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= 9.62D-01 1.59D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.16D-02 1.45D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 3.43D-05 6.47D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 6.75D-08 3.92D-05. 32 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 6.63D-11 1.02D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 4.96D-14 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 291 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.138 -0.659 70.836 2.641 1.099 70.567 66.665 -0.396 64.827 2.520 0.623 64.384 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1252.300S Tue Jul 18 13:27:54 2023 -19.10564 -19.10515 -19.10438 -19.10406 -19.09863 -19.05643 -1.00445 -0.99298 -0.98905 -0.98657 -0.97727 -0.91008 -0.51775 -0.51534 -0.51229 -0.50888 -0.50678 -0.42115 -0.40352 -0.39381 -0.39227 -0.37762 -0.36106 -0.31101 -0.30905 -0.30679 -0.30352 -0.30325 -0.26918 -0.26665 0.01566 0.05713 0.06972 0.07524 0.09788 0.11139 0.12207 0.12671 0.13460 0.15269 0.15727 0.16820 0.17286 0.18128 0.18806 0.19354 0.20695 0.21148 0.22574 0.23125 0.24561 0.25130 0.26257 0.26815 0.27018 0.27674 0.28676 0.29163 0.31963 0.32943 0.37791 0.39306 0.43433 0.45062 0.47928 0.51708 0.52172 0.53506 0.54751 0.56759 0.58468 0.61413 0.61648 0.63002 0.65246 0.66268 0.91714 0.95030 0.95992 0.96868 1.00407 1.01256 1.02222 1.03274 1.03981 1.05350 1.06103 1.08032 1.09215 1.09757 1.10076 1.13053 1.14807 1.16543 1.24383 1.25936 1.27297 1.28616 1.29059 1.30419 1.34630 1.35345 1.39331 1.40214 1.42384 1.46384 1.47411 1.49092 1.51554 1.52755 1.53272 1.55828 1.57820 1.61290 1.62922 1.65945 1.67756 1.70585 1.75325 1.77794 1.78022 1.79058 1.98836 2.02829 2.05353 2.07844 2.09492 2.20014 2.29642 2.30705 2.35682 2.38959 2.46083 2.57280 2.59636 2.61817 2.64661 2.69181 2.72145 2.72768 2.75872 2.76044 2.80511 2.82629 3.00619 3.05757 3.09588 3.09766 3.12133 3.12277 3.13590 3.14752 3.15535 3.16592 3.16834 3.20370 3.26782 3.28073 3.30906 3.32327 3.33617 3.35343 3.39095 3.67700 3.71310 3.73299 3.76110 3.79035 3.90402 3.90842 3.93148 3.93813 3.95171 3.95433 4.96218 5.01410 5.02672 5.05206 5.06003 5.08975 5.12533 5.33003 5.37762 5.38718 5.40595 5.46630 5.59094 5.67347 5.69853 5.72802 5.72937 5.79072 49.89647 49.90012 49.90625 49.92981 49.94438 50.01656 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 -1.148690 0.404123 0.300568 0.431581 0.443983 0.388908 -0.780642 0.439679 -0.814083 0.389647 0.299386 0.395332 -0.782725 0.306114 -0.778683 0.303484 -0.797980 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.848122 -0.041578 -0.020313 -0.032627 -0.043619 -0.013740 -1.00000 1.11469742e+00 -1.50372280e+00 3.53912341e-01 7.31378504e+01 -6.58620042e-01 7.08364852e+01 2.64145982e+00 1.09893779e+00 7.05666961e+01 -16.5155 -11.3903 -0.0014 -0.0008 -0.0008 14.2390 24.7427 37.7411 58.4163 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 21.8476 37.4689 58.3432 68.2951 97.6664 175.5726 184.6126 201.9255 219.7365 246.5582 263.6413 264.6351 271.7075 279.6121 296.3826 346.8114 430.3007 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0.033007 0.076001 21 0.107621e+01 0.031897 0.073444 22 0.107134e+01 0.029926 0.068906 23 0.105805e+01 0.024505 0.056425 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.499500e+06 5.698535 13.121363 er ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8333 -3.8221 0.8996 4.8420 -57.2805 -59.9505 -50.1132 -3.7113 12.2115 1.8958 -1.4991 -4.1691 5.6682 -3.7113 12.2115 1.8958 32.1611 -50.3872 -26.3875 -3.3953 -6.9525 23.6411 -1.6551 3.6218 9.0950 7.6590 -619.5617 -523.3201 -381.5859 -14.9385 37.2987 -26.8796 12.8755 52.8286 27.6862 -223.3806 -161.7711 -159.6421 -22.3447 19.5244 -2.1192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4024434 7.974E-10 2.411E-5 0.1315329 0.14573 -458.2567134 -458.2557692 -458.3117621 -4.4127431,10.9834821,-6.570739,0.5838987,-3.7520378,-0.5213959 C01 [X(H11O6)] -1.313735 -0.9112018 1.0357598 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-0.024346 0.0860063 0.3533036 0.5530481 -0.1825662 -0.127353 -0.2123454 0.6545763 0.2346621 -0.0984851 0.1729646 0.5106024 -1.0332663 0.2651277 0.2993056 0.2555641 -1.288772 0.0470419 0.2783081 0.0250183 -0.9415774 0.3031304 -0.0579764 -0.0848888 -0.0050947 0.382956 -0.04668 -0.0392801 -0.0614467 0.3605839 -0.9242606 -0.2436026 0.2798184 -0.2064946 -1.3990944 -0.0094322 0.2572505 0.0103186 -0.963742 0.2786926 0.0601103 -0.0795114 -0.0030566 0.3760819 0.0345021 -0.041428 0.0530843 0.3790358 -1.1098577 -0.0094442 -0.0771815 -0.0140706 -1.1741152 -0.0285794 -0.0971754 -0.0275855 -1.0116318 70.9592536|1.6039852|73.9703061|-1.142743|1.3252838|69.611472 0.000048972 -0.000035276 -0.000044120 0.000037290 0.000005968 -0.000042172 -0.000012193 0.000019045 0.000003686 -0.000008434 0.000053826 0.000007317 -0.000056906 0.000051209 0.000031260 0.000027076 0.000032275 0.000000825 -0.000013823 -0.000006364 0.000020698 -0.000015574 -0.000000361 0.000021730 -0.000017500 -0.000022501 0.000003663 0.000007762 -0.000002165 0.000007936 -0.000005291 -0.000003747 0.000009534 -0.000004192 0.000007885 -0.000024993 0.000014050 -0.000030665 -0.000017132 -0.000012766 -0.000021859 0.000034416 0.000004880 -0.000022945 0.000011640 0.000000144 0.000001260 -0.000029380 0.000006505 -0.000025584 0.000005094 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:-.7891,.1189,1.4726;-.8572,-.2961,-1.8045;-1.208,.0571,2.3377;.0008,1.4535,1.1614;.2923,-1.0104,1.1475;1.8093,-.3533,-.1863;-2.1473,-.6969,-.5812;-1.6691,-.3968,.2629;-.1558,-.0665,-2.4509;.626,.1342,-1.8991;-2.1758,-1.6594,-.5267;1.6085,1.1686,-.2001;1.0084,-1.6588,.8409;.5657,-2.2276,.1995;.5848,2.2382,.8866;.0185,2.8018,.3466;2.0406,.4466,-.7054; 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:-.7891,.1189,1.4726;-.8572,-.2961,-1.8045;-1.208,.0571,2.3377;.0008,1.4535,1.1614;.2923,-1.0104,1.1475;1.8093,-.3533,-.1863;-2.1473,-.6969,-.5812;-1.6691,-.3968,.263;-.1558,-.0665,-2.4509;.626,.1342,-1.8991;-2.1758,-1.6594,-.5267;1.6085,1.1686,-.2001;1.0084,-1.6588,.8409;.5657,-2.2276,.1995;.5848,2.2382,.8866;.0185,2.8018,.3466;2.0406,.4466,-.7054; 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/ CONF3 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 30 289.7493468316 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) -0.0147533595 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.303943 0.000000 0.963202 4.171982 0.000000 1.581688 3.548774 2.189674 0.000000 1.596999 3.247442 2.192502 2.481124 0.000000 3.118724 3.119660 3.955152 2.889895 2.124206 0.000000 2.593873 1.822427 3.157616 3.503541 3.006336 3.991050 0.000000 1.582280 2.223414 2.173283 2.649384 2.237416 3.507581 1.015512 0.000000 3.978604 0.981105 4.904413 3.922232 3.747072 3.012081 2.803405 3.124778 0.000000 3.656557 1.547226 4.617290 3.390851 3.271535 2.138105 3.180895 3.197414 0.977766 0.000000 3.013746 2.286884 3.476764 4.156600 3.052167 4.207500 0.964464 1.573058 3.212497 3.598608 0.000000 3.106160 3.286262 3.950797 2.125961 2.880420 1.535161 4.210860 3.661673 3.115254 2.218566 4.735572 0.000000 2.605809 3.512204 3.177623 3.287002 1.013530 1.844180 3.592465 3.015918 3.837579 3.296719 3.465489 3.072175 0.000000 2.993704 3.125884 3.596927 3.846382 1.566845 2.282186 3.211327 2.889672 3.495066 3.159946 2.892426 3.575105 0.964832 0.000000 2.592744 3.967875 3.174448 1.016078 3.272216 3.060475 4.270035 3.523090 4.123012 3.491203 4.980929 1.836571 3.920269 4.518400 0.000000 3.019590 3.871868 3.605845 1.575519 3.905086 3.666867 4.218083 3.617466 4.010493 3.539570 5.047781 2.344052 4.595830 5.061238 0.964309 0.000000 3.585763 3.186988 4.468250 2.942677 2.934734 0.981214 4.342911 3.925638 2.852089 1.877129 4.716464 0.981449 2.808775 3.185176 2.804189 3.277586 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:.0207,-1.7495,-.0649;1.4932,1.1434,-.6807;.0497,-2.7091,.0122;-1.2218,-1.1371,-.8284;.0123,-.9465,1.3156;-.9943,.9198,1.1887;2.2246,-.5259,-.6761;1.3975,-1.0646,-.4374;1.082,2.0341,-.6875;.1976,1.8956,-.2941;2.7886,-.5696,.1051;-1.7334,.8125,-.1525;-.0186,-.3353,2.1235;.8668,.0442,2.1777;-2.0062,-.6408,-1.2417;-1.7298,-.4288,-2.1409;-1.4432,1.4724,.5135; 1.6302511 1.4564475 1.2714989 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= 3.08D-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 -458.402443442503 -458.402443443 1 4.568495964356e+02 -1.674750560723e+03 4.697576201191e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT41.600S Tue Jul 18 13:28:00 2023 -19.10564 -19.10515 -19.10438 -19.10406 -19.09863 -19.05643 -1.00445 -0.99298 -0.98905 -0.98657 -0.97727 -0.91008 -0.51775 -0.51534 -0.51229 -0.50888 -0.50678 -0.42115 -0.40352 -0.39381 -0.39227 -0.37762 -0.36106 -0.31101 -0.30905 -0.30679 -0.30352 -0.30325 -0.26918 -0.26665 0.01566 0.05713 0.06972 0.07524 0.09788 0.11139 0.12207 0.12671 0.13460 0.15269 0.15727 0.16820 0.17286 0.18128 0.18806 0.19354 0.20695 0.21148 0.22574 0.23125 0.24561 0.25130 0.26257 0.26815 0.27018 0.27674 0.28676 0.29163 0.31963 0.32943 0.37791 0.39306 0.43433 0.45062 0.47928 0.51708 0.52172 0.53506 0.54751 0.56759 0.58468 0.61413 0.61648 0.63002 0.65246 0.66268 0.91714 0.95030 0.95992 0.96868 1.00407 1.01256 1.02222 1.03274 1.03981 1.05350 1.06103 1.08032 1.09215 1.09757 1.10076 1.13053 1.14807 1.16543 1.24383 1.25936 1.27297 1.28616 1.29059 1.30419 1.34630 1.35345 1.39331 1.40214 1.42384 1.46384 1.47411 1.49092 1.51554 1.52755 1.53272 1.55828 1.57820 1.61290 1.62922 1.65945 1.67756 1.70585 1.75325 1.77794 1.78022 1.79058 1.98836 2.02829 2.05353 2.07844 2.09492 2.20014 2.29642 2.30705 2.35682 2.38959 2.46083 2.57280 2.59636 2.61817 2.64661 2.69181 2.72145 2.72768 2.75872 2.76044 2.80511 2.82629 3.00619 3.05757 3.09588 3.09766 3.12133 3.12277 3.13590 3.14752 3.15535 3.16592 3.16834 3.20370 3.26782 3.28073 3.30906 3.32327 3.33617 3.35343 3.39095 3.67700 3.71310 3.73299 3.76110 3.79035 3.90402 3.90842 3.93148 3.93813 3.95171 3.95433 4.96218 5.01410 5.02672 5.05206 5.06003 5.08975 5.12533 5.33003 5.37762 5.38718 5.40595 5.46630 5.59094 5.67347 5.69853 5.72802 5.72937 5.79072 49.89647 49.90012 49.90625 49.92981 49.94438 50.01656 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 -1.148690 0.404123 0.300568 0.431581 0.443983 0.388908 -0.780643 0.439679 -0.814083 0.389647 0.299386 0.395333 -0.782725 0.306114 -0.778683 0.303484 -0.797981 -1.00000 2.8333 -3.8221 0.8996 4.8420 -57.2804 -59.9505 -50.1132 -3.7113 12.2115 1.8958 -1.4991 -4.1691 5.6682 -3.7113 12.2115 1.8958 32.1611 -50.3872 -26.3875 -3.3953 -6.9525 23.6411 -1.6551 3.6218 9.0950 7.6590 -619.5616 -523.3201 -381.5859 -14.9385 37.2987 -26.8796 12.8755 52.8286 27.6862 -223.3806 -161.7711 -159.6421 -22.3447 19.5244 -2.1192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-169 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF3 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4024434 RMSD=8.073e-10 Dipole=-1.313735,-0.9112018,1.0357599 Quadrupole=-4.412744,10.9834824,-6.5707384,0.5838985,-3.7520379,-0.521396 PG=C01 [X(H11O6)] 0 -0.7890579476 0.1189303437 1.4725736336 0 -0.8572297881 -0.2960952885 -1.8044897127 0 -1.2080051659 0.0571211646 2.3376867111 0 0.0007931564 1.45348968 1.1614072303 0 0.2922914356 -1.0104121145 1.147498204 0 1.8093215014 -0.3532712127 -0.1863077156 0 -2.1472536863 -0.6968698825 -0.5811910328 0 -1.6690981122 -0.3967726429 0.2629496936 0 -0.1558354071 -0.0664895533 -2.4509375289 0 0.6259520601 0.1341785412 -1.8990611127 0 -2.1758099495 -1.6593716762 -0.5267323581 0 1.6085396952 1.1686409971 -0.2001068626 0 1.0084067969 -1.6588021527 0.8408848888 0 0.5657097321 -2.227567285 0.1994594377 0 0.5847783004 2.2382432382 0.8865648957 0 0.0184735493 2.8018463856 0.3466183924 0 2.0405655744 0.4466416798 -0.7053909631 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:-.7891,.1189,1.4726;-.8572,-.2961,-1.8045;-1.208,.0571,2.3377;.0008,1.4535,1.1614;.2923,-1.0104,1.1475;1.8093,-.3533,-.1863;-2.1473,-.6969,-.5812;-1.6691,-.3968,.263;-.1558,-.0665,-2.4509;.626,.1342,-1.8991;-2.1758,-1.6594,-.5267;1.6085,1.1686,-.2001;1.0084,-1.6588,.8409;.5657,-2.2276,.1995;.5848,2.2382,.8866;.0185,2.8018,.3466;2.0406,.4466,-.7054; 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/ CONF3 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 30 289.7493468316 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) -0.0147533595 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.303943 0.000000 0.963202 4.171982 0.000000 1.581688 3.548774 2.189674 0.000000 1.596999 3.247442 2.192502 2.481124 0.000000 3.118724 3.119660 3.955152 2.889895 2.124206 0.000000 2.593873 1.822427 3.157616 3.503541 3.006336 3.991050 0.000000 1.582280 2.223414 2.173283 2.649384 2.237416 3.507581 1.015512 0.000000 3.978604 0.981105 4.904413 3.922232 3.747072 3.012081 2.803405 3.124778 0.000000 3.656557 1.547226 4.617290 3.390851 3.271535 2.138105 3.180895 3.197414 0.977766 0.000000 3.013746 2.286884 3.476764 4.156600 3.052167 4.207500 0.964464 1.573058 3.212497 3.598608 0.000000 3.106160 3.286262 3.950797 2.125961 2.880420 1.535161 4.210860 3.661673 3.115254 2.218566 4.735572 0.000000 2.605809 3.512204 3.177623 3.287002 1.013530 1.844180 3.592465 3.015918 3.837579 3.296719 3.465489 3.072175 0.000000 2.993704 3.125884 3.596927 3.846382 1.566845 2.282186 3.211327 2.889672 3.495066 3.159946 2.892426 3.575105 0.964832 0.000000 2.592744 3.967875 3.174448 1.016078 3.272216 3.060475 4.270035 3.523090 4.123012 3.491203 4.980929 1.836571 3.920269 4.518400 0.000000 3.019590 3.871868 3.605845 1.575519 3.905086 3.666867 4.218083 3.617466 4.010493 3.539570 5.047781 2.344052 4.595830 5.061238 0.964309 0.000000 3.585763 3.186988 4.468250 2.942677 2.934734 0.981214 4.342911 3.925638 2.852089 1.877129 4.716464 0.981449 2.808775 3.185176 2.804189 3.277586 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:.0207,-1.7495,-.0649;1.4932,1.1434,-.6807;.0497,-2.7091,.0122;-1.2218,-1.1371,-.8284;.0123,-.9465,1.3156;-.9943,.9198,1.1887;2.2246,-.5259,-.6761;1.3975,-1.0646,-.4374;1.082,2.0341,-.6875;.1976,1.8956,-.2941;2.7886,-.5696,.1051;-1.7334,.8125,-.1525;-.0186,-.3353,2.1235;.8668,.0442,2.1777;-2.0062,-.6408,-1.2417;-1.7298,-.4288,-2.1409;-1.4432,1.4724,.5135; 1.6302511 1.4564475 1.2714989 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= 3.08D-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 -458.402443442503 -458.402443443 1 4.568495964356e+02 -1.674750560723e+03 4.697576201191e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT265.500S Tue Jul 18 13:28:38 2023 -19.10564 -19.10515 -19.10438 -19.10406 -19.09863 -19.05643 -1.00445 -0.99298 -0.98905 -0.98657 -0.97727 -0.91008 -0.51775 -0.51534 -0.51229 -0.50888 -0.50678 -0.42115 -0.40352 -0.39381 -0.39227 -0.37762 -0.36106 -0.31101 -0.30905 -0.30679 -0.30352 -0.30325 -0.26918 -0.26665 0.01566 0.05713 0.06972 0.07524 0.09788 0.11139 0.12207 0.12671 0.13460 0.15269 0.15727 0.16820 0.17286 0.18128 0.18806 0.19354 0.20695 0.21148 0.22574 0.23125 0.24561 0.25130 0.26257 0.26815 0.27018 0.27674 0.28676 0.29163 0.31963 0.32943 0.37791 0.39306 0.43433 0.45062 0.47928 0.51708 0.52172 0.53506 0.54751 0.56759 0.58468 0.61413 0.61648 0.63002 0.65246 0.66268 0.91714 0.95030 0.95992 0.96868 1.00407 1.01256 1.02222 1.03274 1.03981 1.05350 1.06103 1.08032 1.09215 1.09757 1.10076 1.13053 1.14807 1.16543 1.24383 1.25936 1.27297 1.28616 1.29059 1.30419 1.34630 1.35345 1.39331 1.40214 1.42384 1.46384 1.47411 1.49092 1.51554 1.52755 1.53272 1.55828 1.57820 1.61290 1.62922 1.65945 1.67756 1.70585 1.75325 1.77794 1.78022 1.79058 1.98836 2.02829 2.05353 2.07844 2.09492 2.20014 2.29642 2.30705 2.35682 2.38959 2.46083 2.57280 2.59636 2.61817 2.64661 2.69181 2.72145 2.72768 2.75872 2.76044 2.80511 2.82629 3.00619 3.05757 3.09588 3.09766 3.12133 3.12277 3.13590 3.14752 3.15535 3.16592 3.16834 3.20370 3.26782 3.28073 3.30906 3.32327 3.33617 3.35343 3.39095 3.67700 3.71310 3.73299 3.76110 3.79035 3.90402 3.90842 3.93148 3.93813 3.95171 3.95433 4.96218 5.01410 5.02672 5.05206 5.06003 5.08975 5.12533 5.33003 5.37762 5.38718 5.40595 5.46630 5.59094 5.67347 5.69853 5.72802 5.72937 5.79072 49.89647 49.90012 49.90625 49.92981 49.94438 50.01656 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 -1.148690 0.404123 0.300568 0.431581 0.443983 0.388908 -0.780643 0.439679 -0.814083 0.389647 0.299386 0.395333 -0.782725 0.306114 -0.778683 0.303484 -0.797981 -1.00000 2.8333 -3.8221 0.8996 4.8420 -57.2804 -59.9505 -50.1132 -3.7113 12.2115 1.8958 -1.4991 -4.1691 5.6682 -3.7113 12.2115 1.8958 32.1611 -50.3872 -26.3875 -3.3953 -6.9525 23.6411 -1.6551 3.6218 9.0950 7.6590 -619.5616 -523.3201 -381.5859 -14.9385 37.2987 -26.8796 12.8755 52.8286 27.6862 -223.3806 -161.7711 -159.6421 -22.3447 19.5244 -2.1192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-169 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF3 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4024434 RMSD=8.073e-10 Dipole=-1.313735,-0.9112018,1.0357599 Quadrupole=-4.412744,10.9834824,-6.5707384,0.5838985,-3.7520379,-0.521396 PG=C01 [X(H11O6)] 0 -0.7890579476 0.1189303437 1.4725736336 0 -0.8572297881 -0.2960952885 -1.8044897127 0 -1.2080051659 0.0571211646 2.3376867111 0 0.0007931564 1.45348968 1.1614072303 0 0.2922914356 -1.0104121145 1.147498204 0 1.8093215014 -0.3532712127 -0.1863077156 0 -2.1472536863 -0.6968698825 -0.5811910328 0 -1.6690981122 -0.3967726429 0.2629496936 0 -0.1558354071 -0.0664895533 -2.4509375289 0 0.6259520601 0.1341785412 -1.8990611127 0 -2.1758099495 -1.6593716762 -0.5267323581 0 1.6085396952 1.1686409971 -0.2001068626 0 1.0084067969 -1.6588021527 0.8408848888 0 0.5657097321 -2.227567285 0.1994594377 0 0.5847783004 2.2382432382 0.8865648957 0 0.0184735493 2.8018463856 0.3466183924 0 2.0405655744 0.4466416798 -0.7053909631 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:-.7891,.1189,1.4726;-.8572,-.2961,-1.8045;-1.208,.0571,2.3377;.0008,1.4535,1.1614;.2923,-1.0104,1.1475;1.8093,-.3533,-.1863;-2.1473,-.6969,-.5812;-1.6691,-.3968,.263;-.1558,-.0665,-2.4509;.626,.1342,-1.8991;-2.1758,-1.6594,-.5267;1.6085,1.1686,-.2001;1.0084,-1.6588,.8409;.5657,-2.2276,.1995;.5848,2.2382,.8866;.0185,2.8018,.3466;2.0406,.4466,-.7054; 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/ CONF3 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 30 289.7493468316 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) -0.0147533595 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.303943 0.000000 0.963202 4.171982 0.000000 1.581688 3.548774 2.189674 0.000000 1.596999 3.247442 2.192502 2.481124 0.000000 3.118724 3.119660 3.955152 2.889895 2.124206 0.000000 2.593873 1.822427 3.157616 3.503541 3.006336 3.991050 0.000000 1.582280 2.223414 2.173283 2.649384 2.237416 3.507581 1.015512 0.000000 3.978604 0.981105 4.904413 3.922232 3.747072 3.012081 2.803405 3.124778 0.000000 3.656557 1.547226 4.617290 3.390851 3.271535 2.138105 3.180895 3.197414 0.977766 0.000000 3.013746 2.286884 3.476764 4.156600 3.052167 4.207500 0.964464 1.573058 3.212497 3.598608 0.000000 3.106160 3.286262 3.950797 2.125961 2.880420 1.535161 4.210860 3.661673 3.115254 2.218566 4.735572 0.000000 2.605809 3.512204 3.177623 3.287002 1.013530 1.844180 3.592465 3.015918 3.837579 3.296719 3.465489 3.072175 0.000000 2.993704 3.125884 3.596927 3.846382 1.566845 2.282186 3.211327 2.889672 3.495066 3.159946 2.892426 3.575105 0.964832 0.000000 2.592744 3.967875 3.174448 1.016078 3.272216 3.060475 4.270035 3.523090 4.123012 3.491203 4.980929 1.836571 3.920269 4.518400 0.000000 3.019590 3.871868 3.605845 1.575519 3.905086 3.666867 4.218083 3.617466 4.010493 3.539570 5.047781 2.344052 4.595830 5.061238 0.964309 0.000000 3.585763 3.186988 4.468250 2.942677 2.934734 0.981214 4.342911 3.925638 2.852089 1.877129 4.716464 0.981449 2.808775 3.185176 2.804189 3.277586 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:.0207,-1.7495,-.0649;1.4932,1.1434,-.6807;.0497,-2.7091,.0122;-1.2218,-1.1371,-.8284;.0123,-.9465,1.3156;-.9943,.9198,1.1887;2.2246,-.5259,-.6761;1.3975,-1.0646,-.4374;1.082,2.0341,-.6875;.1976,1.8956,-.2941;2.7886,-.5696,.1051;-1.7334,.8125,-.1525;-.0186,-.3353,2.1235;.8668,.0442,2.1777;-2.0062,-.6408,-1.2417;-1.7298,-.4288,-2.1409;-1.4432,1.4724,.5135; 1.6302511 1.4564475 1.2714989 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= 2.00D-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 -458.406548036254 -458.418233053252 -0.011685016998 -458.418293263448 -0.000060210196 -458.418306299309 -0.000013035861 -458.418313308131 -0.000007008822 -458.418313358597 -0.000000050466 -458.418313362159 -0.000000003562 -458.418313362724 -0.000000000565 -458.418313362726 -0.000000000002 -458.418313363 9 4.568033107238e+02 -1.674920769510e+03 4.699582446982e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 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. PT426.800S Tue Jul 18 13:29:32 2023 -19.10536 -19.10483 -19.10412 -19.10387 -19.09854 -19.05621 -1.00316 -0.99178 -0.98780 -0.98536 -0.97600 -0.90930 -0.51647 -0.51402 -0.51103 -0.50762 -0.50554 -0.42081 -0.40361 -0.39401 -0.39248 -0.37779 -0.36094 -0.31116 -0.30929 -0.30695 -0.30373 -0.30345 -0.26909 -0.26637 0.01474 0.05558 0.06793 0.07375 0.09633 0.10952 0.12139 0.12566 0.13312 0.15162 0.15560 0.16653 0.17141 0.17869 0.18574 0.19150 0.20336 0.20865 0.22294 0.22759 0.24009 0.24906 0.25979 0.26346 0.26515 0.27357 0.28211 0.28848 0.31559 0.32606 0.36144 0.37168 0.40760 0.43693 0.45015 0.48840 0.49913 0.51163 0.52373 0.52947 0.54638 0.55596 0.57600 0.58672 0.58867 0.61210 0.61766 0.62458 0.64700 0.65482 0.66319 0.70715 0.71887 0.72956 0.74275 0.75962 0.77219 0.79166 0.80235 0.81984 0.83725 0.86345 0.86918 0.87842 0.89333 0.90392 0.92970 0.93702 0.94016 0.95034 0.95873 0.96709 0.97826 0.99075 0.99645 1.01252 1.02321 1.03169 1.03903 1.04543 1.05544 1.06786 1.07652 1.08138 1.09979 1.12789 1.15284 1.16182 1.16734 1.17934 1.19798 1.20046 1.21475 1.22211 1.24539 1.26729 1.31048 1.32256 1.33006 1.35763 1.37777 1.38326 1.39695 1.43605 1.45829 1.47257 1.48826 1.51191 1.54267 1.55309 1.57433 1.58709 1.59537 1.61341 1.63435 1.64086 1.67104 1.69765 1.71677 1.72416 1.76446 1.86902 1.90480 1.94671 2.00490 2.03805 2.17020 2.20160 2.22724 2.26112 2.27429 2.37795 2.47624 2.71391 2.72178 2.72913 2.76586 2.76818 2.78777 2.82593 2.83749 2.88614 2.91650 2.92899 3.10141 3.11899 3.13768 3.16469 3.17150 3.20805 3.21507 3.25616 3.27622 3.29596 3.30103 3.31501 3.35394 3.37286 3.39342 3.40863 3.42235 3.45140 3.45459 3.47089 3.48998 3.49244 3.50485 3.54687 3.55914 3.56546 3.59150 3.62093 3.67486 3.70455 3.79974 3.88198 3.90626 3.95622 3.96841 4.03395 4.04789 4.07454 4.09316 4.11381 4.14080 4.15583 4.16670 4.19237 4.21084 4.24788 4.25006 4.28510 4.34954 4.35850 4.38588 4.39676 4.65747 4.67143 4.68012 4.75605 4.77869 4.78817 4.88095 4.90595 4.92685 4.93869 4.95237 5.01372 5.02248 5.03010 5.03742 5.05712 5.06979 5.13743 5.15105 5.17258 5.20657 5.21655 5.23250 5.24082 5.25313 5.26723 5.28500 5.31031 5.31842 5.32356 5.33978 5.34644 5.36024 5.36665 5.39076 5.41480 5.42942 5.45145 5.47072 5.47315 5.50895 5.53773 5.57014 5.59339 5.59776 5.60504 5.61418 5.61888 5.63108 5.63968 5.65184 5.68813 5.72297 5.73201 5.77608 5.84756 5.90269 5.91439 5.94108 5.98391 6.85071 6.87585 6.91127 6.97165 6.99301 6.99889 7.02287 7.06134 7.07775 7.10209 7.16617 14.34437 14.35832 14.36800 14.37968 14.38099 14.38894 14.38939 14.40077 14.40429 14.40629 14.43048 14.45378 14.45994 14.46335 14.47425 14.48799 14.50393 14.54698 14.60087 14.66009 14.67923 14.68371 14.68949 14.71158 14.94792 15.04007 15.04428 15.05189 15.09134 15.09261 50.03329 50.03971 50.04708 50.05098 50.07155 50.13244 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 -1.187158 0.445940 0.259783 0.551828 0.547328 0.415832 -0.841791 0.545538 -0.888282 0.430769 0.279120 0.424576 -0.841335 0.282385 -0.862532 0.280760 -0.842762 -1.00000 2.6654 -3.5079 0.8613 4.4891 -56.3808 -59.1311 -49.5507 -3.5013 11.5992 1.7646 -1.3599 -4.1102 5.4701 -3.5013 11.5992 1.7646 30.7901 -46.9775 -25.1821 -3.4650 -6.0985 22.4554 -1.5755 3.8851 8.7265 7.3909 -610.9302 -515.2957 -376.3055 -13.6803 36.1411 -25.3195 11.4472 49.7345 26.4404 -220.2605 -159.7382 -158.5152 -21.7518 17.7133 -1.9000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-169 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF3 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4183134 RMSD=5.122e-09 Dipole=-1.2171229,-0.8626465,0.945353 Quadrupole=-4.1969452,10.490651,-6.2937058,0.5547403,-3.4795068,-0.5114515 PG=C01 [X(H11O6)] 0 -0.7890579476 0.1189303437 1.4725736336 0 -0.8572297881 -0.2960952885 -1.8044897127 0 -1.2080051659 0.0571211646 2.3376867111 0 0.0007931564 1.45348968 1.1614072303 0 0.2922914356 -1.0104121145 1.147498204 0 1.8093215014 -0.3532712127 -0.1863077156 0 -2.1472536863 -0.6968698825 -0.5811910328 0 -1.6690981122 -0.3967726429 0.2629496936 0 -0.1558354071 -0.0664895533 -2.4509375289 0 0.6259520601 0.1341785412 -1.8990611127 0 -2.1758099495 -1.6593716762 -0.5267323581 0 1.6085396952 1.1686409971 -0.2001068626 0 1.0084067969 -1.6588021527 0.8408848888 0 0.5657097321 -2.227567285 0.1994594377 0 0.5847783004 2.2382432382 0.8865648957 0 0.0184735493 2.8018463856 0.3466183924 0 2.0405655744 0.4466416798 -0.7053909631