Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization acidity/ CONF19 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:-.3484,.2368,-1.0159;.7817,1.1536,-.38;-.4426,.367,-1.9641;-1.3938,1.4568,-.4344;.4917,-1.1386,-.9069;1.8786,-1.2783,.7346;-2.2072,-1.2908,.1484;-1.5502,-.7294,-.3362;1.4682,1.6937,.121;.9473,2.1928,.7563;-1.8498,-1.342,1.0387;2.0515,.1848,1.0897;.9917,-1.9965,-.7588;.3371,-2.5682,-.3471;-2.0295,2.1197,-.0689;-2.6753,1.5756,.389;2.2578,-.7056,1.4241; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187258/Gau-10991.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187258/" 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/ CONF19 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 6 7 7 9 9 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 10 12 17 14 16 1.5881 0.9618 1.7086 1.6153 1.6852 1.007 0.9885 1.0039 1.8795 0.9732 0.9908 0.9607 0.9614 1.8856 0.9732 0.9617 0.9606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 10 5 5 6 4 6 1 1 1 1 1 1 1 1 1 1 7 9 9 9 13 13 13 15 17 3 4 5 8 4 5 8 5 8 8 11 10 12 12 6 14 14 16 12 112.7229 83.5103 95.4167 132.6118 100.3099 103.4542 113.9196 154.5843 80.551 81.6909 103.6968 103.7602 92.137 104.0979 91.4711 103.42 102.0141 103.219 102.2621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 1 9 1 1 1 13 1 9 2 4 5 6 8 12 2 4 5 6 8 12 9 15 13 17 7 17 9 15 13 17 7 17 6 10 11 2 14 5 6 10 11 2 14 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.5294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.4977 175.9501 166.3172 178.2309 167.0643 185.2383 183.2266 182.5935 180.2469 174.5495 178.3449 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 2 3 4 5 3 3 4 4 5 5 8 8 2 2 3 3 4 4 8 8 2 3 5 8 2 10 5 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 13 13 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 11 11 11 11 10 12 10 12 10 12 10 12 6 14 6 14 6 14 6 14 16 16 16 16 6 6 12 12 -15.924 174.327 -88.7838 73.6195 119.9393 -135.7527 21.7995 126.1075 -132.7362 -28.4282 -49.5262 54.7819 28.6654 130.8564 143.8901 -113.9189 -57.0575 45.1335 -103.727 -1.536 -130.4531 117.4643 -39.8315 4.9074 20.9405 124.6998 -20.3077 -123.3854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 281.4961173710 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= 3.98D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 36 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00093 0.00123 0.00334 0.00407 0.00573 0.00777 0.01154 0.01295 0.01381 0.01788 0.02042 0.02318 0.02423 0.02780 0.02988 0.03322 0.03674 0.04412 0.04680 0.05042 0.05972 0.06138 0.07227 0.07559 0.07651 0.08253 0.08975 0.09155 0.09759 0.10152 0.13239 0.14867 0.15915 0.41600 0.45289 0.48345 0.49498 0.51770 0.52265 0.54508 0.55062 0.55224 0.55401 0.56123 -9.35405963e-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 3.08842 1.82252 3.18323 3.10497 3.19045 1.90329 1.88600 1.90144 3.49973 1.84976 1.88504 1.82204 1.82262 3.49399 1.85019 1.82302 1.82193 1.89817 1.44903 1.63970 2.50256 1.85562 1.87773 1.87386 2.53148 1.42050 1.40834 1.82371 1.83215 1.68088 1.98812 1.67267 1.83008 1.98364 1.82450 1.78725 3.09493 3.11599 3.15158 2.91314 3.13457 2.91937 3.16032 3.15897 3.18288 3.18285 3.10546 3.10068 -1.59648 1.71539 -2.74660 -0.12691 2.11815 -2.13480 0.28481 2.31504 -2.24751 -0.21728 -0.87641 1.15382 0.21634 2.23953 2.15367 -2.10633 -1.22470 0.79849 -2.29033 -0.26715 -2.62838 1.78027 -1.12240 -0.06429 0.14310 2.02555 -0.13938 -2.01317 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00010 0.00000 0.00028 -0.00012 0.00008 0.00001 -0.00004 0.00008 -0.00011 0.00001 -0.00001 -0.00000 0.00001 0.00015 -0.00002 0.00002 -0.00000 0.00005 -0.00000 -0.00040 -0.00017 0.00016 0.00001 0.00013 -0.00007 -0.00006 0.00028 -0.00000 -0.00010 -0.00007 -0.00006 -0.00011 0.00000 0.00028 0.00003 -0.00005 0.00031 -0.00022 -0.00030 0.00006 -0.00001 -0.00014 0.00037 -0.00030 -0.00020 -0.00027 -0.00002 0.00015 0.00047 0.00030 0.00044 0.00022 0.00006 -0.00006 -0.00004 -0.00016 -0.00001 -0.00013 0.00017 0.00005 0.00022 0.00053 0.00017 0.00047 0.00059 0.00090 0.00036 0.00067 -0.00003 -0.00006 -0.00087 -0.00020 0.00010 -0.00010 -0.00025 -0.00024 0.00027 -0.00000 -0.00023 -0.00008 -0.00015 -0.00006 0.00001 -0.00004 0.00029 -0.00002 -0.00000 -0.00000 -0.00001 -0.00013 0.00002 -0.00002 -0.00001 -0.00008 0.00020 -0.00012 0.00020 0.00004 0.00014 -0.00009 -0.00019 0.00003 -0.00012 0.00003 0.00005 -0.00028 -0.00031 -0.00009 0.00007 0.00009 0.00003 0.00001 0.00020 0.00027 0.00003 -0.00028 -0.00002 0.00030 -0.00018 0.00021 -0.00034 0.00013 -0.00008 -0.00009 0.00029 -0.00001 0.00004 -0.00013 0.00027 -0.00010 0.00016 -0.00020 0.00036 -0.00000 0.00003 -0.00033 0.00006 0.00021 -0.00003 0.00011 -0.00022 -0.00007 -0.00017 -0.00002 -0.00002 -0.00002 0.00027 0.00011 0.00011 0.00001 -0.00018 -0.00020 0.00037 -0.00000 0.00005 -0.00020 -0.00008 -0.00005 -0.00003 0.00004 0.00018 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00019 -0.00052 0.00003 0.00020 0.00015 0.00004 -0.00027 -0.00003 0.00016 0.00003 -0.00005 -0.00035 -0.00037 -0.00019 0.00007 0.00037 0.00006 -0.00005 0.00051 0.00005 -0.00027 -0.00022 -0.00002 0.00017 0.00019 -0.00008 -0.00054 -0.00014 -0.00010 0.00006 0.00076 0.00029 0.00047 0.00010 0.00033 -0.00016 0.00012 -0.00036 0.00035 -0.00013 0.00020 -0.00028 0.00028 0.00074 0.00013 0.00059 0.00037 0.00083 0.00019 0.00065 -0.00005 -0.00008 -0.00061 -0.00010 0.00022 -0.00009 -0.00043 -0.00044 3.08879 1.82251 3.18328 3.10477 3.19037 1.90324 1.88597 1.90148 3.49991 1.84975 1.88503 1.82203 1.82262 3.49401 1.85020 1.82302 1.82192 1.89815 1.44922 1.63919 2.50260 1.85582 1.87788 1.87390 2.53122 1.42047 1.40850 1.82374 1.83210 1.68053 1.98774 1.67248 1.83015 1.98402 1.82456 1.78721 3.09545 3.11603 3.15130 2.91292 3.13455 2.91953 3.16051 3.15888 3.18233 3.18271 3.10536 3.10074 -1.59572 1.71568 -2.74613 -0.12681 2.11848 -2.13496 0.28493 2.31467 -2.24716 -0.21741 -0.87621 1.15354 0.21662 2.24026 2.15380 -2.10575 -1.22433 0.79931 -2.29014 -0.26650 -2.62843 1.78019 -1.12301 -0.06438 0.14332 2.02546 -0.13981 -2.01360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.001073 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.339450e-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 6 7 7 9 9 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 10 12 17 14 16 1.6343 0.9644 1.6845 1.6431 1.6883 1.0072 0.998 1.0062 1.852 0.9789 0.9975 0.9642 0.9645 1.8489 0.9791 0.9647 0.9641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 10 5 5 6 4 6 1 1 1 1 1 1 1 1 1 1 7 9 9 9 13 13 13 15 17 3 4 5 8 4 5 8 5 8 8 11 10 12 12 6 14 14 16 12 108.7573 83.0232 93.9482 143.3862 106.3194 107.5861 107.3644 145.0434 81.3886 80.6917 104.4909 104.9745 96.3071 113.9107 95.8369 104.8556 113.6543 104.5364 102.4021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 1 9 1 1 1 13 1 2 4 5 6 8 12 2 4 5 6 8 9 15 13 17 7 17 9 15 13 17 7 6 10 11 2 14 5 6 10 11 2 14 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.3266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.533 180.572 166.9105 179.5977 167.2675 181.0729 180.9954 182.3653 182.3637 177.9298 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 2 3 4 5 3 3 4 4 5 5 8 8 2 2 3 3 4 4 8 8 2 3 5 8 2 10 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 13 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 11 11 11 11 10 12 10 12 10 12 10 12 6 14 6 14 6 14 6 14 16 16 16 16 6 6 12 -91.4715 98.2847 -157.3687 -7.2712 121.3611 -122.3152 16.3181 132.6418 -128.7728 -12.4491 -50.2144 66.1093 12.3955 128.3155 123.396 -120.684 -70.17 45.75 -131.2265 -15.3065 -150.595 102.0018 -64.3089 -3.6833 8.1991 116.0552 -7.9859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0141969266 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:-.3484,.2368,-1.0159;.7817,1.1536,-.38;-.4426,.367,-1.9641;-1.3938,1.4568,-.4344;.4917,-1.1386,-.9069;1.8786,-1.2783,.7346;-2.2072,-1.2908,.1484;-1.5502,-.7294,-.3362;1.4682,1.6937,.121;.9473,2.1928,.7563;-1.8498,-1.3421,1.0387;2.0515,.1848,1.0897;.9917,-1.9965,-.7588;.3371,-2.5682,-.3471;-2.0295,2.1197,-.0689;-2.6753,1.5755,.389;2.2578,-.7056,1.4241; 0.000000 1.588057 0.000000 0.961792 2.151034 0.000000 1.708597 2.197243 2.105366 0.000000 1.615346 2.369722 2.063334 3.242587 0.000000 3.212361 2.891280 3.921470 4.422240 2.153482 0.000000 2.672879 3.897172 3.213283 2.924160 2.901893 4.127682 0.000000 1.685159 2.997551 2.253686 2.194014 2.159245 3.633795 0.990813 0.000000 2.591353 1.006997 3.123932 2.925066 3.167294 3.062273 4.734651 3.897603 0.000000 2.940334 1.548810 3.558982 2.727727 3.751282 3.593960 4.738805 3.996324 0.961369 0.000000 2.994677 3.894332 3.730690 3.195541 3.051129 3.741377 0.960674 1.534721 4.589921 4.516521 0.000000 3.193068 2.170474 3.947078 3.976338 2.858430 1.515463 4.604365 3.980093 1.885552 2.315733 4.189793 0.000000 2.617157 3.179668 3.015925 4.209638 1.003947 1.879545 3.399145 2.871445 3.823386 4.455102 3.425452 3.049284 0.000000 2.963940 3.748326 3.440598 4.382226 1.543036 2.282561 2.889739 2.634915 4.434158 4.925126 2.864673 3.547159 0.961712 0.000000 2.695947 2.988846 3.030246 0.988518 4.204180 5.240744 3.422059 2.901520 3.528710 3.089927 3.639047 4.662710 5.152348 5.258726 0.000000 3.029844 3.566517 3.461598 1.527795 4.367534 5.385316 2.914284 2.665458 4.153829 3.693072 3.100937 4.976695 5.246281 5.175552 0.960581 0.000000 3.692383 2.981604 4.463439 4.632947 2.956346 0.973242 4.680403 4.195216 2.842145 3.250227 4.174485 0.973195 2.834525 3.208651 5.347153 5.532622 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:-.5541,.0794,.9144;.1416,-1.3077,.5773;-.8378,.1396,1.8314;-1.9272,-.6609,.2174;.8095,.9449,.8854;2.3477,.2517,-.4528;-1.3557,2.0585,-.6934;-1.0928,1.3503,-.0522;.589,-2.152,.2592;.0046,-2.4734,-.4332;-.8821,1.8257,-1.4962;1.9134,-1.1839,-.6703;1.6509,1.4832,.7842;1.3836,2.2102,.2141;-2.7257,-1.042,-.2234;-2.9902,-.3502,-.835;2.5369,-.5205,-1.0143; 1.8216560 1.2952986 0.9150180 -19.10511 -19.10376 -19.10347 -19.10333 -19.10045 -19.06085 -1.00327 -0.99517 -0.99273 -0.98945 -0.98365 -0.91661 -0.51601 -0.51481 -0.51286 -0.50915 -0.50198 -0.42690 -0.40089 -0.39839 -0.39013 -0.38071 -0.36467 -0.30958 -0.30858 -0.30796 -0.30697 -0.30409 -0.27250 -0.27072 0.01333 0.05646 0.06088 0.07864 0.09449 0.10537 0.12095 0.12641 0.12983 0.15251 0.16057 0.16314 0.17055 0.17284 0.17844 0.18930 0.20241 0.21008 0.23010 0.23496 0.23865 0.24653 0.24848 0.26249 0.26604 0.27982 0.28499 0.30190 0.31944 0.32646 0.34653 0.36130 0.39953 0.42406 0.46582 0.51357 0.52697 0.53676 0.54511 0.56082 0.59457 0.59706 0.61750 0.62830 0.64320 0.65297 0.94510 0.95816 0.96232 0.97259 0.98137 0.98634 0.99843 1.01383 1.01976 1.03712 1.05152 1.05773 1.07857 1.08164 1.09319 1.12412 1.18824 1.21631 1.22975 1.24542 1.27673 1.28895 1.29579 1.30686 1.32045 1.33506 1.37371 1.40495 1.41602 1.44309 1.46121 1.47933 1.49726 1.52010 1.53395 1.56043 1.58306 1.59705 1.60142 1.63644 1.66312 1.69954 1.72721 1.76353 1.80113 1.80665 1.86797 2.05114 2.06591 2.07119 2.09096 2.09480 2.29607 2.35135 2.44686 2.46042 2.47831 2.51659 2.55903 2.59339 2.61301 2.65270 2.70043 2.74588 2.76550 2.77747 2.79628 2.86938 2.95737 3.07942 3.10084 3.11046 3.11619 3.12833 3.13351 3.15058 3.15611 3.15673 3.16356 3.20296 3.21822 3.24601 3.33719 3.34594 3.35428 3.36799 3.38590 3.66685 3.68943 3.72477 3.74853 3.76243 3.91973 3.92030 3.92794 3.95559 3.96375 3.97292 4.95813 4.96392 4.98578 5.02705 5.04217 5.17463 5.24596 5.33747 5.34987 5.36498 5.40772 5.43967 5.61716 5.65306 5.70164 5.70850 5.72933 5.76759 49.89181 49.90103 49.91587 49.92506 49.93562 50.03200 1-A. -2.4684 1.9758 -1.3938 3.4554 -78.0559 -59.3187 -43.3923 3.1138 2.6652 -0.5412 -17.8003 0.9369 16.8633 3.1138 2.6652 -0.5412 -20.6791 -1.3364 2.9764 18.6900 19.7824 7.6184 -22.6444 2.7505 -14.0676 -11.2958 -1111.7312 -647.4977 -168.5232 -28.2211 66.1482 56.8928 29.0871 11.6537 -15.4694 -318.6293 -199.1331 -128.7184 -17.8211 -27.8925 -4.1879 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:-.4279,.2332,-.8926;.783,1.1754,-.3298;-.4679,.32,-1.8523;-1.3975,1.4597,-.2657;.3544,-1.1713,-.5533;2.1375,-1.1851,.7278;-2.52,-1.2523,-.1001;-1.7474,-.7062,-.4163;1.5409,1.7193,.05;1.1233,2.332,.6668;-2.1594,-2.1399,.0088;2.4124,.3092,.869;.8461,-2.0143,-.3087;.2121,-2.5308,.203;-1.9532,2.1881,.1302;-2.7759,1.7541,.3839;2.7484,-.5601,1.1688; 0.000000 1.634322 0.000000 0.964434 2.148214 0.000000 1.684492 2.199936 2.163478 0.000000 1.643080 2.395937 2.141824 3.173965 0.000000 3.349509 2.919760 3.963707 4.525331 2.195738 0.000000 2.685411 4.105647 3.123018 2.939826 2.910995 4.731009 0.000000 1.688311 3.154513 2.180008 2.199147 2.157017 4.078143 0.997518 0.000000 2.640712 1.007177 3.100362 2.966695 3.182317 3.041512 5.034255 4.112583 0.000000 3.040258 1.564178 3.595297 2.825750 3.788524 3.660915 5.168090 4.317945 0.964491 0.000000 3.072833 4.445668 3.517958 3.689618 2.752015 4.460138 0.964181 1.551134 5.346746 5.586374 0.000000 3.343173 2.200486 3.962582 4.138445 2.906954 1.525914 5.263668 4.470710 1.848940 2.407155 5.257401 0.000000 2.648720 3.190419 3.091711 4.135804 1.006197 1.851976 3.457556 2.906775 3.814621 4.463084 3.024887 3.039593 0.000000 3.041398 3.787629 3.579681 4.328414 1.562311 2.407093 3.031580 2.748185 4.455675 4.969209 2.411339 3.653940 0.964702 0.000000 2.682223 2.953701 3.102634 0.998029 4.132525 5.335738 3.494398 2.952591 3.526373 3.126318 4.334630 4.809905 5.068489 5.192543 0.000000 3.075011 3.675642 3.519133 1.551972 4.385780 5.735773 3.055890 2.784067 4.329855 3.951956 3.960322 5.407580 5.272569 5.227009 0.964122 0.000000 3.868887 3.020022 4.499640 4.829744 3.011753 0.978853 5.463091 4.769322 2.811705 3.355244 5.284748 0.979081 2.813602 3.354055 5.544138 6.040717 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,-.041,.8053;.4697,-1.2352,.5123;-.8233,-.0422,1.7451;-1.6818,-1.11,.0707;.4841,1.1605,.5486;2.4232,.738,-.3909;-2.1999,1.7425,-.4166;-1.6151,1.0881,.0576;1.1572,-1.9399,.2999;.7355,-2.5105,-.3534;-1.6574,2.5353,-.4991;2.4157,-.7878,-.4124;1.1672,1.8743,.3582;.7429,2.4582,-.2819;-2.2968,-1.7504,-.385;-2.9627,-1.1914,-.8018;2.9629,-.0234,-.6861; 1.8549723 1.2206151 0.8108740 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= 5.85D-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 -9.71146208e-01 7.77344360e-01 -5.48352641e-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 -0.000721286 0.000331164 -0.001486404 -0.001792509 -0.001545341 -0.000947998 -0.000382201 0.000505063 -0.002818592 0.003468733 -0.003641842 -0.001791736 -0.001204286 0.002645563 0.000068254 -0.001559460 -0.002727008 -0.003192758 -0.004160689 -0.002189232 -0.000790457 0.002868814 0.002623981 -0.002147949 0.004132735 0.000062911 0.000621971 -0.001069215 0.002931694 0.002284226 0.000649359 -0.001017381 0.003758811 -0.000618915 0.004546207 -0.001535608 0.003456749 -0.001573388 0.000173720 -0.001751807 -0.003235492 0.000866877 -0.000571872 0.004948199 0.000498402 -0.003438740 -0.001274217 0.002090823 0.002694589 -0.001390880 0.004348417 0.004948199 0.002377644 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400602680126 -458.400607374318 -0.000004694192 -458.400607412110 -0.000000037791 -458.400607416841 -0.000000004731 -458.400607421252 -0.000000004411 -458.400607421245 0.000000000008 -458.400607421283 -0.000000000039 -458.400607421 7 4.568381672383e+02 -1.648425929224e+03 4.564076067901e+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) PT7059.200S Tue Jul 18 13:22:48 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 -1.141787 0.435686 0.282782 0.425066 0.449412 0.380526 -0.739592 0.412034 -0.769206 0.300628 0.295690 0.374175 -0.787311 0.309352 -0.757752 0.307631 -0.777335 -1.00000 -19.10760 -19.10666 -19.10361 -19.10286 -19.09888 -19.06149 -1.00144 -0.99252 -0.99134 -0.98700 -0.98083 -0.91503 -0.51760 -0.51679 -0.51338 -0.50848 -0.50078 -0.42413 -0.39990 -0.39779 -0.38474 -0.37769 -0.36522 -0.31058 -0.30977 -0.30840 -0.30539 -0.30262 -0.27235 -0.27087 0.01354 0.05197 0.05941 0.08388 0.09579 0.10732 0.11592 0.13139 0.13449 0.14378 0.15603 0.16868 0.17623 0.17875 0.18085 0.18413 0.19643 0.20912 0.22161 0.23285 0.23961 0.24703 0.25347 0.26029 0.26426 0.26818 0.28348 0.30228 0.31222 0.31581 0.31725 0.32715 0.37160 0.38035 0.46269 0.51974 0.52792 0.53085 0.55652 0.55812 0.58581 0.58830 0.60805 0.62635 0.63441 0.64383 0.94396 0.94849 0.95855 0.97176 0.97828 0.98365 0.99778 1.01587 1.02230 1.03084 1.03777 1.05765 1.07004 1.07317 1.09329 1.11679 1.19396 1.22360 1.23017 1.26267 1.26490 1.28754 1.29582 1.32324 1.32479 1.33081 1.38685 1.39065 1.41621 1.42838 1.46298 1.47138 1.49848 1.50923 1.52509 1.53753 1.56642 1.58928 1.60950 1.62285 1.67624 1.68786 1.69073 1.75807 1.79082 1.79818 1.86295 2.04909 2.06375 2.07089 2.08180 2.09833 2.28039 2.33903 2.43859 2.45600 2.47758 2.51650 2.55210 2.57950 2.58903 2.62462 2.69012 2.75134 2.75887 2.77458 2.80448 2.87026 2.93727 3.06936 3.07794 3.09123 3.10380 3.12752 3.13119 3.14345 3.14418 3.16160 3.17331 3.19950 3.21273 3.22171 3.31811 3.32882 3.33935 3.34660 3.38106 3.67934 3.70719 3.70778 3.72252 3.74351 3.90673 3.91028 3.92202 3.93881 3.94613 3.96799 4.95080 4.95772 4.95938 5.00707 5.02225 5.20105 5.22835 5.33971 5.34593 5.34960 5.39450 5.41640 5.61254 5.63066 5.67911 5.68527 5.71657 5.72672 49.87891 49.88610 49.91012 49.91266 49.92840 50.02258 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 -1.115554 0.432812 0.281148 0.419991 0.420017 0.384329 -0.755845 0.408627 -0.774831 0.311409 0.305550 0.382440 -0.767829 0.308161 -0.762306 0.308693 -0.786812 -1.00000 -1.27214232e+00 1.21103743e+00 -8.70467264e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2335 3.0781 -0.2213 4.4698 -83.3925 -50.2937 -44.7990 -1.8687 0.2181 -0.6868 -23.8975 9.2014 14.6961 -1.8687 0.2181 -0.6868 -54.7605 36.5964 9.3270 15.9298 -3.7204 13.5492 -10.5852 -0.5517 -19.8724 -1.8895 -1302.1336 -582.0354 -113.8437 35.5553 67.4601 -54.8124 -15.6857 0.6832 0.0421 -359.2081 -203.9039 -132.2224 11.2533 -28.0442 2.5594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4006074 2.346E-9 1.568E-5 -15.3841321,5.3828901,10.001242,6.1067018,-4.7821217,0.3838592 C01 [X(H11O6)] -1.4711524 -0.9371753 -0.2234904 -0.000030021 -0.000010620 -0.000027441 0.000043990 -0.000007900 0.000021228 -0.000013021 0.000006765 0.000003534 0.000008165 -0.000006033 0.000018754 -0.000007520 0.000012903 0.000011256 0.000018808 0.000006541 -0.000013880 0.000017045 -0.000006602 0.000010941 0.000000293 0.000014443 0.000008091 -0.000021598 0.000018230 -0.000030250 0.000016442 -0.000011898 0.000004136 -0.000010785 0.000001458 0.000013131 -0.000011812 0.000009147 -0.000020842 -0.000025631 0.000003947 0.000002873 0.000008345 -0.000008488 -0.000023674 -0.000008796 -0.000009179 0.000010327 0.000005590 0.000005154 0.000024278 0.000010506 -0.000017867 -0.000012462 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:-.4279,.2332,-.8926;.783,1.1754,-.3298;-.4679,.32,-1.8523;-1.3975,1.4597,-.2657;.3544,-1.1713,-.5533;2.1375,-1.1851,.7278;-2.52,-1.2523,-.1001;-1.7474,-.7062,-.4163;1.5409,1.7193,.05;1.1233,2.332,.6668;-2.1594,-2.1399,.0088;2.4124,.3092,.869;.8461,-2.0143,-.3087;.2121,-2.5308,.203;-1.9533,2.1881,.1302;-2.7759,1.7541,.3839;2.7484,-.5601,1.1688; Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization acidity/ CONF19 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:-.4279,.2332,-.8926;.783,1.1754,-.3298;-.4679,.32,-1.8523;-1.3975,1.4597,-.2657;.3544,-1.1713,-.5533;2.1375,-1.1851,.7278;-2.52,-1.2523,-.1001;-1.7474,-.7062,-.4163;1.5409,1.7193,.05;1.1233,2.332,.6668;-2.1594,-2.1399,.0088;2.4124,.3092,.869;.8461,-2.0143,-.3087;.2121,-2.5308,.203;-1.9532,2.1881,.1302;-2.7759,1.7541,.3839;2.7484,-.5601,1.1688; Optimization acidity/ CONF19 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/CONF19/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 6 7 7 9 9 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 10 12 17 14 16 1.6343 0.9644 1.6845 1.6431 1.6883 1.0072 0.998 1.0062 1.852 0.9789 0.9975 0.9642 0.9645 1.8489 0.9791 0.9647 0.9641 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 10 5 5 6 4 6 1 1 1 1 1 1 1 1 1 1 7 9 9 9 13 13 13 15 17 3 4 5 8 4 5 8 5 8 8 11 10 12 12 6 14 14 16 12 108.7573 83.0232 93.9482 143.3862 106.3194 107.5861 107.3644 145.0434 81.3886 80.6917 104.4909 104.9745 96.3071 113.9107 95.8369 104.8556 113.6543 104.5364 102.4021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 1 9 1 1 1 13 1 9 2 4 5 6 8 12 2 4 5 6 8 12 9 15 13 17 7 17 9 15 13 17 7 17 6 10 11 2 14 5 6 10 11 2 14 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.3266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.533 180.572 166.9105 179.5977 167.2675 181.0729 180.9954 182.3653 182.3637 177.9298 177.6557 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 2 3 4 5 3 3 4 4 5 5 8 8 2 2 3 3 4 4 8 8 2 3 5 8 2 10 5 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 13 13 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 11 11 11 11 10 12 10 12 10 12 10 12 6 14 6 14 6 14 6 14 16 16 16 16 6 6 12 12 -91.4715 98.2847 -157.3687 -7.2712 121.3611 -122.3152 16.3181 132.6418 -128.7728 -12.4491 -50.2144 66.1093 12.3955 128.3155 123.396 -120.684 -70.17 45.75 -131.2265 -15.3065 -150.595 102.0018 -64.3089 -3.6833 8.1991 116.0552 -7.9859 -115.3459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00031 0.00066 0.00126 0.00190 0.00268 0.00297 0.00323 0.00519 0.00605 0.00717 0.00758 0.00876 0.00904 0.01287 0.01504 0.01613 0.01740 0.01805 0.01871 0.02080 0.02096 0.02580 0.02631 0.02664 0.02734 0.02848 0.03081 0.05328 0.07260 0.07701 0.09271 0.12826 0.13302 0.37779 0.38271 0.41739 0.42396 0.45613 0.46599 0.52452 0.52814 0.52837 0.53013 0.53026 Angle between quadratic step and forces= 68.10 degrees. 1 2 3 0.00337834 0.00000712 0.00000000 0.00000512 0.00000084 0.00000084 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 3.08842 1.82252 3.18323 3.10497 3.19045 1.90329 1.88600 1.90144 3.49973 1.84976 1.88504 1.82204 1.82262 3.49399 1.85019 1.82302 1.82193 1.89817 1.44903 1.63970 2.50256 1.85562 1.87773 1.87386 2.53148 1.42050 1.40834 1.82371 1.83215 1.68088 1.98812 1.67267 1.83008 1.98364 1.82450 1.78725 3.09493 3.11599 3.15158 2.91314 3.13457 2.91937 3.16032 3.15897 3.18288 3.18285 3.10546 3.10068 -1.59648 1.71539 -2.74660 -0.12691 2.11815 -2.13480 0.28481 2.31504 -2.24751 -0.21728 -0.87641 1.15382 0.21634 2.23953 2.15367 -2.10633 -1.22470 0.79849 -2.29033 -0.26715 -2.62838 1.78027 -1.12240 -0.06429 0.14310 2.02555 -0.13938 -2.01317 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00157 -0.00001 -0.00065 -0.00071 -0.00014 -0.00024 0.00006 0.00005 0.00057 -0.00006 0.00002 -0.00002 -0.00000 -0.00025 0.00007 -0.00004 -0.00001 -0.00061 0.00016 -0.00077 0.00124 0.00164 0.00163 -0.00061 -0.00319 -0.00054 -0.00012 0.00019 -0.00007 -0.00097 -0.00415 0.00040 0.00026 0.00299 0.00006 -0.00006 0.00090 0.00023 0.00034 -0.00086 0.00027 0.00055 -0.00007 0.00019 -0.00020 0.00041 -0.00003 0.00015 0.00108 0.00112 0.00271 -0.00064 0.00078 -0.00386 -0.00092 -0.00557 0.00223 -0.00242 0.00120 -0.00345 0.00275 0.00615 0.00207 0.00548 0.00323 0.00664 0.00132 0.00473 0.00353 0.00417 0.00327 0.00509 0.00225 0.00092 -0.00289 -0.00390 0.00157 -0.00001 -0.00065 -0.00071 -0.00014 -0.00024 0.00006 0.00005 0.00057 -0.00006 0.00002 -0.00002 -0.00000 -0.00025 0.00007 -0.00004 -0.00001 -0.00061 0.00016 -0.00077 0.00124 0.00164 0.00163 -0.00061 -0.00319 -0.00053 -0.00011 0.00019 -0.00008 -0.00097 -0.00415 0.00040 0.00026 0.00299 0.00006 -0.00006 0.00090 0.00023 0.00034 -0.00086 0.00027 0.00055 -0.00007 0.00019 -0.00020 0.00041 -0.00003 0.00015 0.00108 0.00112 0.00271 -0.00064 0.00078 -0.00386 -0.00093 -0.00557 0.00223 -0.00242 0.00120 -0.00345 0.00275 0.00615 0.00207 0.00548 0.00323 0.00663 0.00132 0.00473 0.00354 0.00417 0.00327 0.00509 0.00225 0.00092 -0.00289 -0.00390 3.08999 1.82251 3.18258 3.10427 3.19031 1.90304 1.88606 1.90149 3.50029 1.84970 1.88505 1.82202 1.82262 3.49374 1.85027 1.82298 1.82192 1.89756 1.44919 1.63893 2.50380 1.85727 1.87936 1.87326 2.52830 1.41997 1.40822 1.82390 1.83208 1.67991 1.98397 1.67307 1.83034 1.98663 1.82456 1.78719 3.09583 3.11622 3.15192 2.91227 3.13484 2.91992 3.16025 3.15915 3.18267 3.18325 3.10543 3.10083 -1.59540 1.71651 -2.74390 -0.12755 2.11893 -2.13867 0.28388 2.30947 -2.24528 -0.21969 -0.87521 1.15038 0.21909 2.24568 2.15574 -2.10085 -1.22147 0.80512 -2.28901 -0.26242 -2.62484 1.78444 -1.11913 -0.05919 0.14535 2.02646 -0.14227 -2.01707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.013689 0.003379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.371316e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 276.7867479251 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) -0.0136494407 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.634322 0.000000 0.964434 2.148214 0.000000 1.684492 2.199936 2.163478 0.000000 1.643080 2.395937 2.141824 3.173965 0.000000 3.349509 2.919760 3.963707 4.525331 2.195738 0.000000 2.685411 4.105647 3.123018 2.939826 2.910995 4.731009 0.000000 1.688311 3.154513 2.180008 2.199147 2.157017 4.078143 0.997518 0.000000 2.640712 1.007177 3.100362 2.966695 3.182317 3.041512 5.034255 4.112583 0.000000 3.040258 1.564178 3.595297 2.825750 3.788524 3.660915 5.168090 4.317945 0.964491 0.000000 3.072833 4.445668 3.517958 3.689618 2.752015 4.460138 0.964181 1.551134 5.346746 5.586374 0.000000 3.343173 2.200486 3.962582 4.138445 2.906954 1.525914 5.263668 4.470710 1.848940 2.407155 5.257401 0.000000 2.648720 3.190419 3.091711 4.135804 1.006197 1.851976 3.457556 2.906775 3.814621 4.463084 3.024887 3.039593 0.000000 3.041398 3.787629 3.579681 4.328414 1.562311 2.407093 3.031580 2.748185 4.455675 4.969209 2.411339 3.653940 0.964702 0.000000 2.682223 2.953701 3.102634 0.998029 4.132525 5.335738 3.494398 2.952591 3.526373 3.126318 4.334630 4.809905 5.068489 5.192543 0.000000 3.075011 3.675642 3.519133 1.551972 4.385780 5.735773 3.055890 2.784067 4.329855 3.951956 3.960322 5.407580 5.272569 5.227009 0.964122 0.000000 3.868887 3.020022 4.499640 4.829744 3.011753 0.978853 5.463091 4.769322 2.811705 3.355244 5.284748 0.979081 2.813602 3.354055 5.544138 6.040717 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,-.041,.8053;.4697,-1.2352,.5123;-.8233,-.0422,1.7451;-1.6818,-1.11,.0707;.4841,1.1605,.5486;2.4232,.738,-.3909;-2.1999,1.7425,-.4166;-1.6151,1.0881,.0576;1.1572,-1.9399,.2999;.7355,-2.5105,-.3534;-1.6574,2.5353,-.4991;2.4157,-.7878,-.4124;1.1672,1.8743,.3582;.7429,2.4582,-.2819;-2.2968,-1.7504,-.385;-2.9627,-1.1914,-.8018;2.9629,-.0234,-.6861; 1.8549723 1.2206151 0.8108740 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= 5.85D-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 -458.400607421288 -458.400607421 1 4.568381703564e+02 -1.648425930125e+03 4.564076045728e+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 1.95D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.80D-02 2.11D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 5.20D-05 9.66D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 9.75D-08 4.09D-05. 37 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.27D-10 1.43D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.26D-13 4.51D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.71D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 296 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. 71.245 -0.019 74.294 0.375 -0.298 66.069 64.631 0.066 68.374 0.985 -0.596 60.487 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1106.100S Tue Jul 18 13:25:07 2023 -19.10760 -19.10666 -19.10361 -19.10286 -19.09888 -19.06149 -1.00144 -0.99252 -0.99134 -0.98700 -0.98083 -0.91503 -0.51760 -0.51679 -0.51338 -0.50848 -0.50078 -0.42413 -0.39990 -0.39779 -0.38474 -0.37769 -0.36522 -0.31058 -0.30977 -0.30840 -0.30539 -0.30262 -0.27235 -0.27087 0.01354 0.05197 0.05941 0.08388 0.09579 0.10732 0.11592 0.13139 0.13449 0.14378 0.15603 0.16868 0.17623 0.17875 0.18085 0.18413 0.19643 0.20912 0.22161 0.23285 0.23961 0.24703 0.25347 0.26029 0.26426 0.26818 0.28348 0.30228 0.31222 0.31581 0.31725 0.32715 0.37160 0.38035 0.46269 0.51974 0.52792 0.53085 0.55652 0.55812 0.58581 0.58830 0.60805 0.62635 0.63441 0.64383 0.94396 0.94849 0.95855 0.97176 0.97828 0.98365 0.99778 1.01587 1.02230 1.03084 1.03777 1.05765 1.07004 1.07317 1.09329 1.11679 1.19396 1.22360 1.23017 1.26267 1.26490 1.28754 1.29582 1.32324 1.32479 1.33081 1.38685 1.39065 1.41621 1.42838 1.46298 1.47138 1.49848 1.50923 1.52509 1.53753 1.56642 1.58928 1.60950 1.62285 1.67624 1.68786 1.69073 1.75807 1.79082 1.79818 1.86295 2.04909 2.06375 2.07089 2.08180 2.09833 2.28039 2.33903 2.43859 2.45600 2.47758 2.51650 2.55210 2.57950 2.58903 2.62462 2.69012 2.75134 2.75887 2.77458 2.80448 2.87026 2.93727 3.06936 3.07794 3.09123 3.10380 3.12752 3.13119 3.14345 3.14418 3.16160 3.17331 3.19950 3.21273 3.22171 3.31811 3.32882 3.33935 3.34660 3.38106 3.67934 3.70719 3.70778 3.72252 3.74351 3.90673 3.91028 3.92202 3.93881 3.94613 3.96799 4.95080 4.95772 4.95938 5.00707 5.02225 5.20105 5.22835 5.33971 5.34593 5.34960 5.39450 5.41640 5.61254 5.63066 5.67911 5.68527 5.71657 5.72672 49.87891 49.88610 49.91012 49.91266 49.92840 50.02258 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 -1.115554 0.432812 0.281148 0.419991 0.420017 0.384329 -0.755845 0.408627 -0.774831 0.311409 0.305549 0.382440 -0.767829 0.308161 -0.762306 0.308693 -0.786812 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.834405 -0.041669 -0.030610 -0.039650 -0.033623 -0.020043 -1.00000 -1.27214254e+00 1.21103746e+00 -8.70468301e-02 7.12450354e+01 -1.93044204e-02 7.42938512e+01 3.74582724e-01 -2.97735507e-01 6.60694458e+01 -7.4425 -4.9154 -0.0008 0.0010 0.0011 13.8708 23.8915 32.9004 63.0881 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 23.4824 30.8396 63.0774 65.5130 88.7485 106.9911 110.6295 161.0289 178.0122 189.1656 215.5565 243.3985 258.2530 269.5425 280.5427 295.2575 424.9834 449.8945 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0.108939e+01 0.037182 0.085614 22 0.107516e+01 0.031473 0.072468 23 0.106415e+01 0.027002 0.062174 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.640521e+06 5.806533 13.370037 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2335 3.0782 -0.2213 4.4698 -83.3925 -50.2937 -44.7990 -1.8687 0.2181 -0.6868 -23.8975 9.2014 14.6961 -1.8687 0.2181 -0.6868 -54.7604 36.5964 9.3270 15.9298 -3.7204 13.5492 -10.5852 -0.5517 -19.8724 -1.8895 -1302.1336 -582.0354 -113.8437 35.5553 67.4601 -54.8124 -15.6857 0.6832 0.0421 -359.2081 -203.9039 -132.2223 11.2533 -28.0442 2.5594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4006074 8.641E-10 1.568E-5 0.1309256 0.1460512 -458.2545562 -458.2536121 -458.3123541 -15.3841322,5.3828901,10.0012422,6.106702,-4.7821213,0.383859 C01 [X(H11O6)] -1.4711526 -0.9371753 -0.2234904 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0.0046599 0.4394208 0.4656255 -0.1444182 0.0299752 -0.2030947 0.7549267 -0.1657713 0.0288966 -0.1141729 0.4512197 -0.9114512 0.1661645 -0.2550532 0.1718613 -1.3583643 0.0317001 -0.2586577 0.029321 -0.9331464 0.2794008 -0.0518108 0.0735737 0.0094044 0.3845997 0.0196412 0.0447102 0.0434141 0.3831992 -0.9891825 0.3342787 0.0696909 0.3510321 -0.9718915 -0.1367605 0.0986525 -0.1541512 -1.0121768 0.3210186 -0.0406801 0.0421044 -0.1036179 0.2947507 0.0111056 0.0294395 -0.0168683 0.4322175 -0.9715113 -0.0305267 -0.0103748 -0.031816 -1.1442532 -0.0163033 -0.0015052 -0.0167677 -0.9469881 71.3422078|0.5927679|74.1690596|0.5658822|0.261262|66.0970649 -0.000030012 -0.000010622 -0.000027429 0.000043978 -0.000007913 0.000021222 -0.000013021 0.000006766 0.000003529 0.000008165 -0.000006031 0.000018754 -0.000007531 0.000012929 0.000011251 0.000018807 0.000006540 -0.000013880 0.000017055 -0.000006599 0.000010937 0.000000283 0.000014435 0.000008095 -0.000021585 0.000018228 -0.000030256 0.000016437 -0.000011890 0.000004147 -0.000010785 0.000001462 0.000013130 -0.000011813 0.000009148 -0.000020842 -0.000025615 0.000003938 0.000002867 0.000008338 -0.000008496 -0.000023664 -0.000008789 -0.000009180 0.000010324 0.000005585 0.000005152 0.000024278 0.000010504 -0.000017867 -0.000012464 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:-.4279,.2332,-.8926;.783,1.1754,-.3298;-.4679,.32,-1.8523;-1.3975,1.4597,-.2657;.3544,-1.1713,-.5533;2.1375,-1.1851,.7278;-2.52,-1.2523,-.1001;-1.7474,-.7062,-.4163;1.5409,1.7193,.05;1.1233,2.332,.6668;-2.1594,-2.1399,.0088;2.4124,.3092,.869;.8461,-2.0143,-.3087;.2121,-2.5308,.203;-1.9533,2.1881,.1302;-2.7759,1.7541,.3839;2.7484,-.5601,1.1688; 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:-.4279,.2332,-.8926;.783,1.1754,-.3298;-.4679,.32,-1.8523;-1.3975,1.4597,-.2657;.3544,-1.1713,-.5533;2.1375,-1.1851,.7278;-2.52,-1.2523,-.1001;-1.7474,-.7062,-.4163;1.5409,1.7193,.05;1.1233,2.332,.6668;-2.1594,-2.1399,.0088;2.4124,.3092,.869;.8461,-2.0143,-.3087;.2121,-2.5308,.203;-1.9532,2.1881,.1302;-2.7759,1.7541,.3839;2.7484,-.5601,1.1688; 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/ CONF19 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 30 276.7867479251 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) -0.0136494407 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.634322 0.000000 0.964434 2.148214 0.000000 1.684492 2.199936 2.163478 0.000000 1.643080 2.395937 2.141824 3.173965 0.000000 3.349509 2.919760 3.963707 4.525331 2.195738 0.000000 2.685411 4.105647 3.123018 2.939826 2.910995 4.731009 0.000000 1.688311 3.154513 2.180008 2.199147 2.157017 4.078143 0.997518 0.000000 2.640712 1.007177 3.100362 2.966695 3.182317 3.041512 5.034255 4.112583 0.000000 3.040258 1.564178 3.595297 2.825750 3.788524 3.660915 5.168090 4.317945 0.964491 0.000000 3.072833 4.445668 3.517958 3.689618 2.752015 4.460138 0.964181 1.551134 5.346746 5.586374 0.000000 3.343173 2.200486 3.962582 4.138445 2.906954 1.525914 5.263668 4.470710 1.848940 2.407155 5.257401 0.000000 2.648720 3.190419 3.091711 4.135804 1.006197 1.851976 3.457556 2.906775 3.814621 4.463084 3.024887 3.039593 0.000000 3.041398 3.787629 3.579681 4.328414 1.562311 2.407093 3.031580 2.748185 4.455675 4.969209 2.411339 3.653940 0.964702 0.000000 2.682223 2.953701 3.102634 0.998029 4.132525 5.335738 3.494398 2.952591 3.526373 3.126318 4.334630 4.809905 5.068489 5.192543 0.000000 3.075011 3.675642 3.519133 1.551972 4.385780 5.735773 3.055890 2.784067 4.329855 3.951956 3.960322 5.407580 5.272569 5.227009 0.964122 0.000000 3.868887 3.020022 4.499640 4.829744 3.011753 0.978853 5.463091 4.769322 2.811705 3.355244 5.284748 0.979081 2.813602 3.354055 5.544138 6.040717 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,-.041,.8053;.4697,-1.2352,.5123;-.8233,-.0422,1.7451;-1.6818,-1.11,.0707;.4841,1.1605,.5486;2.4232,.738,-.3909;-2.1999,1.7425,-.4166;-1.6151,1.0881,.0576;1.1572,-1.9399,.2999;.7355,-2.5105,-.3534;-1.6574,2.5353,-.4991;2.4157,-.7878,-.4124;1.1672,1.8743,.3582;.7429,2.4582,-.2819;-2.2968,-1.7504,-.385;-2.9627,-1.1914,-.8018;2.9629,-.0234,-.6861; 1.8549723 1.2206151 0.8108740 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= 5.85D-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 -458.400607421287 -458.400607421 1 4.568381656077e+02 -1.648425928734e+03 4.564076079302e+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. PT37.800S Tue Jul 18 13:25:12 2023 -19.10760 -19.10666 -19.10361 -19.10286 -19.09888 -19.06149 -1.00144 -0.99252 -0.99134 -0.98700 -0.98083 -0.91503 -0.51760 -0.51679 -0.51338 -0.50848 -0.50078 -0.42413 -0.39990 -0.39779 -0.38474 -0.37769 -0.36522 -0.31058 -0.30977 -0.30840 -0.30539 -0.30262 -0.27235 -0.27087 0.01354 0.05197 0.05941 0.08388 0.09579 0.10732 0.11592 0.13139 0.13449 0.14378 0.15603 0.16868 0.17623 0.17875 0.18085 0.18413 0.19643 0.20912 0.22161 0.23285 0.23961 0.24703 0.25347 0.26029 0.26426 0.26818 0.28348 0.30228 0.31222 0.31581 0.31725 0.32715 0.37160 0.38035 0.46269 0.51974 0.52792 0.53085 0.55652 0.55812 0.58581 0.58830 0.60805 0.62635 0.63441 0.64383 0.94396 0.94849 0.95855 0.97176 0.97828 0.98365 0.99778 1.01587 1.02230 1.03084 1.03777 1.05765 1.07004 1.07317 1.09329 1.11679 1.19396 1.22360 1.23017 1.26267 1.26490 1.28754 1.29582 1.32324 1.32479 1.33081 1.38685 1.39065 1.41621 1.42838 1.46298 1.47138 1.49848 1.50923 1.52509 1.53753 1.56642 1.58928 1.60950 1.62285 1.67624 1.68786 1.69073 1.75807 1.79082 1.79818 1.86295 2.04909 2.06375 2.07089 2.08180 2.09833 2.28039 2.33903 2.43859 2.45600 2.47758 2.51650 2.55210 2.57950 2.58903 2.62462 2.69012 2.75134 2.75887 2.77458 2.80448 2.87026 2.93727 3.06936 3.07794 3.09123 3.10380 3.12752 3.13119 3.14345 3.14418 3.16160 3.17331 3.19950 3.21273 3.22171 3.31811 3.32882 3.33935 3.34660 3.38106 3.67934 3.70719 3.70778 3.72252 3.74351 3.90673 3.91028 3.92202 3.93881 3.94613 3.96799 4.95080 4.95772 4.95938 5.00707 5.02225 5.20105 5.22835 5.33971 5.34593 5.34960 5.39450 5.41640 5.61254 5.63066 5.67911 5.68527 5.71657 5.72672 49.87891 49.88610 49.91012 49.91267 49.92840 50.02258 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 -1.115553 0.432812 0.281148 0.419991 0.420017 0.384329 -0.755845 0.408627 -0.774831 0.311409 0.305550 0.382440 -0.767828 0.308161 -0.762306 0.308693 -0.786812 -1.00000 -3.2335 3.0781 -0.2213 4.4698 -83.3925 -50.2937 -44.7990 -1.8687 0.2181 -0.6868 -23.8975 9.2014 14.6961 -1.8687 0.2181 -0.6868 -54.7605 36.5964 9.3270 15.9298 -3.7204 13.5492 -10.5852 -0.5517 -19.8724 -1.8895 -1302.1336 -582.0354 -113.8437 35.5553 67.4601 -54.8124 -15.6857 0.6832 0.0421 -359.2081 -203.9039 -132.2224 11.2533 -28.0442 2.5594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF19 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4006074 RMSD=1.328e-09 Dipole=-1.4711523,-0.9371753,-0.2234904 Quadrupole=-15.3841323,5.3828902,10.001242,6.1067017,-4.7821219,0.3838592 PG=C01 [X(H11O6)] 0 -0.4279486426 0.2332186779 -0.8926492626 0 0.7830281552 1.1754041088 -0.3297727531 0 -0.4679298041 0.319998276 -1.8523391059 0 -1.3975130091 1.4597445442 -0.2656789982 0 0.3543880881 -1.1712517588 -0.5533477671 0 2.1375388101 -1.1850517231 0.7278419306 0 -2.5199679384 -1.2523151531 -0.1001366365 0 -1.7474248531 -0.7061584687 -0.4162582882 0 1.5409001225 1.7193084188 0.0499690391 0 1.1233077762 2.3320359388 0.6667541318 0 -2.1594404662 -2.1398982467 0.0087702854 0 2.4124330983 0.3092489579 0.8689563817 0 0.8461207669 -2.0143212313 -0.3086745255 0 0.2120550561 -2.5308434966 0.2030042752 0 -1.953250283 2.1881228343 0.1301520579 0 -2.7759182841 1.7541207332 0.3839036281 0 2.7484374599 -0.5601238481 1.1687743223 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:-.4279,.2332,-.8926;.783,1.1754,-.3298;-.4679,.32,-1.8523;-1.3975,1.4597,-.2657;.3544,-1.1713,-.5533;2.1375,-1.1851,.7278;-2.52,-1.2523,-.1001;-1.7474,-.7062,-.4163;1.5409,1.7193,.05;1.1233,2.332,.6668;-2.1594,-2.1399,.0088;2.4124,.3092,.869;.8461,-2.0143,-.3087;.2121,-2.5308,.203;-1.9532,2.1881,.1302;-2.7759,1.7541,.3839;2.7484,-.5601,1.1688; 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/ CONF19 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 30 276.7867479251 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) -0.0136494407 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.634322 0.000000 0.964434 2.148214 0.000000 1.684492 2.199936 2.163478 0.000000 1.643080 2.395937 2.141824 3.173965 0.000000 3.349509 2.919760 3.963707 4.525331 2.195738 0.000000 2.685411 4.105647 3.123018 2.939826 2.910995 4.731009 0.000000 1.688311 3.154513 2.180008 2.199147 2.157017 4.078143 0.997518 0.000000 2.640712 1.007177 3.100362 2.966695 3.182317 3.041512 5.034255 4.112583 0.000000 3.040258 1.564178 3.595297 2.825750 3.788524 3.660915 5.168090 4.317945 0.964491 0.000000 3.072833 4.445668 3.517958 3.689618 2.752015 4.460138 0.964181 1.551134 5.346746 5.586374 0.000000 3.343173 2.200486 3.962582 4.138445 2.906954 1.525914 5.263668 4.470710 1.848940 2.407155 5.257401 0.000000 2.648720 3.190419 3.091711 4.135804 1.006197 1.851976 3.457556 2.906775 3.814621 4.463084 3.024887 3.039593 0.000000 3.041398 3.787629 3.579681 4.328414 1.562311 2.407093 3.031580 2.748185 4.455675 4.969209 2.411339 3.653940 0.964702 0.000000 2.682223 2.953701 3.102634 0.998029 4.132525 5.335738 3.494398 2.952591 3.526373 3.126318 4.334630 4.809905 5.068489 5.192543 0.000000 3.075011 3.675642 3.519133 1.551972 4.385780 5.735773 3.055890 2.784067 4.329855 3.951956 3.960322 5.407580 5.272569 5.227009 0.964122 0.000000 3.868887 3.020022 4.499640 4.829744 3.011753 0.978853 5.463091 4.769322 2.811705 3.355244 5.284748 0.979081 2.813602 3.354055 5.544138 6.040717 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,-.041,.8053;.4697,-1.2352,.5123;-.8233,-.0422,1.7451;-1.6818,-1.11,.0707;.4841,1.1605,.5486;2.4232,.738,-.3909;-2.1999,1.7425,-.4166;-1.6151,1.0881,.0576;1.1572,-1.9399,.2999;.7355,-2.5105,-.3534;-1.6574,2.5353,-.4991;2.4157,-.7878,-.4124;1.1672,1.8743,.3582;.7429,2.4582,-.2819;-2.2968,-1.7504,-.385;-2.9627,-1.1914,-.8018;2.9629,-.0234,-.6861; 1.8549723 1.2206151 0.8108740 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= 5.85D-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 -458.400607421287 -458.400607421 1 4.568381656077e+02 -1.648425928734e+03 4.564076079302e+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. PT268.100S Tue Jul 18 13:25:51 2023 -19.10760 -19.10666 -19.10361 -19.10286 -19.09888 -19.06149 -1.00144 -0.99252 -0.99134 -0.98700 -0.98083 -0.91503 -0.51760 -0.51679 -0.51338 -0.50848 -0.50078 -0.42413 -0.39990 -0.39779 -0.38474 -0.37769 -0.36522 -0.31058 -0.30977 -0.30840 -0.30539 -0.30262 -0.27235 -0.27087 0.01354 0.05197 0.05941 0.08388 0.09579 0.10732 0.11592 0.13139 0.13449 0.14378 0.15603 0.16868 0.17623 0.17875 0.18085 0.18413 0.19643 0.20912 0.22161 0.23285 0.23961 0.24703 0.25347 0.26029 0.26426 0.26818 0.28348 0.30228 0.31222 0.31581 0.31725 0.32715 0.37160 0.38035 0.46269 0.51974 0.52792 0.53085 0.55652 0.55812 0.58581 0.58830 0.60805 0.62635 0.63441 0.64383 0.94396 0.94849 0.95855 0.97176 0.97828 0.98365 0.99778 1.01587 1.02230 1.03084 1.03777 1.05765 1.07004 1.07317 1.09329 1.11679 1.19396 1.22360 1.23017 1.26267 1.26490 1.28754 1.29582 1.32324 1.32479 1.33081 1.38685 1.39065 1.41621 1.42838 1.46298 1.47138 1.49848 1.50923 1.52509 1.53753 1.56642 1.58928 1.60950 1.62285 1.67624 1.68786 1.69073 1.75807 1.79082 1.79818 1.86295 2.04909 2.06375 2.07089 2.08180 2.09833 2.28039 2.33903 2.43859 2.45600 2.47758 2.51650 2.55210 2.57950 2.58903 2.62462 2.69012 2.75134 2.75887 2.77458 2.80448 2.87026 2.93727 3.06936 3.07794 3.09123 3.10380 3.12752 3.13119 3.14345 3.14418 3.16160 3.17331 3.19950 3.21273 3.22171 3.31811 3.32882 3.33935 3.34660 3.38106 3.67934 3.70719 3.70778 3.72252 3.74351 3.90673 3.91028 3.92202 3.93881 3.94613 3.96799 4.95080 4.95772 4.95938 5.00707 5.02225 5.20105 5.22835 5.33971 5.34593 5.34960 5.39450 5.41640 5.61254 5.63066 5.67911 5.68527 5.71657 5.72672 49.87891 49.88610 49.91012 49.91267 49.92840 50.02258 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 -1.115553 0.432812 0.281148 0.419991 0.420017 0.384329 -0.755845 0.408627 -0.774831 0.311409 0.305550 0.382440 -0.767828 0.308161 -0.762306 0.308693 -0.786812 -1.00000 -3.2335 3.0781 -0.2213 4.4698 -83.3925 -50.2937 -44.7990 -1.8687 0.2181 -0.6868 -23.8975 9.2014 14.6961 -1.8687 0.2181 -0.6868 -54.7605 36.5964 9.3270 15.9298 -3.7204 13.5492 -10.5852 -0.5517 -19.8724 -1.8895 -1302.1336 -582.0354 -113.8437 35.5553 67.4601 -54.8124 -15.6857 0.6832 0.0421 -359.2081 -203.9039 -132.2224 11.2533 -28.0442 2.5594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF19 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4006074 RMSD=1.328e-09 Dipole=-1.4711523,-0.9371753,-0.2234904 Quadrupole=-15.3841323,5.3828902,10.001242,6.1067017,-4.7821219,0.3838592 PG=C01 [X(H11O6)] 0 -0.4279486426 0.2332186779 -0.8926492626 0 0.7830281552 1.1754041088 -0.3297727531 0 -0.4679298041 0.319998276 -1.8523391059 0 -1.3975130091 1.4597445442 -0.2656789982 0 0.3543880881 -1.1712517588 -0.5533477671 0 2.1375388101 -1.1850517231 0.7278419306 0 -2.5199679384 -1.2523151531 -0.1001366365 0 -1.7474248531 -0.7061584687 -0.4162582882 0 1.5409001225 1.7193084188 0.0499690391 0 1.1233077762 2.3320359388 0.6667541318 0 -2.1594404662 -2.1398982467 0.0087702854 0 2.4124330983 0.3092489579 0.8689563817 0 0.8461207669 -2.0143212313 -0.3086745255 0 0.2120550561 -2.5308434966 0.2030042752 0 -1.953250283 2.1881228343 0.1301520579 0 -2.7759182841 1.7541207332 0.3839036281 0 2.7484374599 -0.5601238481 1.1687743223 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:-.4279,.2332,-.8926;.783,1.1754,-.3298;-.4679,.32,-1.8523;-1.3975,1.4597,-.2657;.3544,-1.1713,-.5533;2.1375,-1.1851,.7278;-2.52,-1.2523,-.1001;-1.7474,-.7062,-.4163;1.5409,1.7193,.05;1.1233,2.332,.6668;-2.1594,-2.1399,.0088;2.4124,.3092,.869;.8461,-2.0143,-.3087;.2121,-2.5308,.203;-1.9532,2.1881,.1302;-2.7759,1.7541,.3839;2.7484,-.5601,1.1688; 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/ CONF19 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 30 276.7867479251 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) -0.0136494407 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.634322 0.000000 0.964434 2.148214 0.000000 1.684492 2.199936 2.163478 0.000000 1.643080 2.395937 2.141824 3.173965 0.000000 3.349509 2.919760 3.963707 4.525331 2.195738 0.000000 2.685411 4.105647 3.123018 2.939826 2.910995 4.731009 0.000000 1.688311 3.154513 2.180008 2.199147 2.157017 4.078143 0.997518 0.000000 2.640712 1.007177 3.100362 2.966695 3.182317 3.041512 5.034255 4.112583 0.000000 3.040258 1.564178 3.595297 2.825750 3.788524 3.660915 5.168090 4.317945 0.964491 0.000000 3.072833 4.445668 3.517958 3.689618 2.752015 4.460138 0.964181 1.551134 5.346746 5.586374 0.000000 3.343173 2.200486 3.962582 4.138445 2.906954 1.525914 5.263668 4.470710 1.848940 2.407155 5.257401 0.000000 2.648720 3.190419 3.091711 4.135804 1.006197 1.851976 3.457556 2.906775 3.814621 4.463084 3.024887 3.039593 0.000000 3.041398 3.787629 3.579681 4.328414 1.562311 2.407093 3.031580 2.748185 4.455675 4.969209 2.411339 3.653940 0.964702 0.000000 2.682223 2.953701 3.102634 0.998029 4.132525 5.335738 3.494398 2.952591 3.526373 3.126318 4.334630 4.809905 5.068489 5.192543 0.000000 3.075011 3.675642 3.519133 1.551972 4.385780 5.735773 3.055890 2.784067 4.329855 3.951956 3.960322 5.407580 5.272569 5.227009 0.964122 0.000000 3.868887 3.020022 4.499640 4.829744 3.011753 0.978853 5.463091 4.769322 2.811705 3.355244 5.284748 0.979081 2.813602 3.354055 5.544138 6.040717 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,-.041,.8053;.4697,-1.2352,.5123;-.8233,-.0422,1.7451;-1.6818,-1.11,.0707;.4841,1.1605,.5486;2.4232,.738,-.3909;-2.1999,1.7425,-.4166;-1.6151,1.0881,.0576;1.1572,-1.9399,.2999;.7355,-2.5105,-.3534;-1.6574,2.5353,-.4991;2.4157,-.7878,-.4124;1.1672,1.8743,.3582;.7429,2.4582,-.2819;-2.2968,-1.7504,-.385;-2.9627,-1.1914,-.8018;2.9629,-.0234,-.6861; 1.8549723 1.2206151 0.8108740 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 -458.404567481897 -458.416362566960 -0.011795085063 -458.416422736179 -0.000060169220 -458.416436925306 -0.000014189127 -458.416445341902 -0.000008416596 -458.416445362072 -0.000000020170 -458.416445423757 -0.000000061685 -458.416445423804 -0.000000000047 -458.416445423954 -0.000000000150 -458.416445424 9 4.567869663572e+02 -1.648583316928e+03 4.566003573720e+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. PT396.200S Tue Jul 18 13:26:41 2023 -19.10740 -19.10650 -19.10356 -19.10284 -19.09899 -19.06139 -1.00035 -0.99140 -0.99017 -0.98581 -0.97971 -0.91416 -0.51640 -0.51558 -0.51209 -0.50732 -0.49960 -0.42387 -0.40007 -0.39808 -0.38510 -0.37791 -0.36529 -0.31090 -0.31011 -0.30885 -0.30583 -0.30302 -0.27209 -0.27050 0.01225 0.05063 0.05771 0.08201 0.09441 0.10592 0.11529 0.13056 0.13363 0.14265 0.15490 0.16730 0.17547 0.17758 0.17942 0.18185 0.19431 0.20591 0.21945 0.23149 0.23756 0.24245 0.24863 0.25646 0.26165 0.26323 0.27765 0.29135 0.30209 0.31149 0.31529 0.31776 0.35927 0.36576 0.43497 0.46837 0.50246 0.50953 0.51447 0.52137 0.53419 0.54086 0.54629 0.57209 0.58253 0.62172 0.62949 0.66579 0.67293 0.67524 0.69739 0.71045 0.71488 0.74340 0.74687 0.76198 0.76822 0.78159 0.78628 0.80371 0.81756 0.83165 0.84800 0.85356 0.86429 0.87299 0.89312 0.90362 0.91823 0.93175 0.94012 0.94933 0.95945 0.97777 0.98854 0.99973 1.01022 1.02738 1.03270 1.03379 1.04822 1.06461 1.07144 1.07388 1.09979 1.10832 1.11938 1.13094 1.13991 1.14318 1.15949 1.18127 1.18648 1.20496 1.21764 1.22905 1.26332 1.28653 1.28967 1.29828 1.31758 1.33357 1.35821 1.39100 1.41137 1.43958 1.46512 1.47935 1.48592 1.53149 1.55337 1.56680 1.58393 1.59097 1.59971 1.60373 1.61763 1.65527 1.67692 1.68862 1.70113 1.79672 1.84805 1.89685 1.96665 1.97722 2.03787 2.14510 2.19535 2.22793 2.35000 2.39562 2.58804 2.68943 2.71763 2.72281 2.73627 2.74604 2.75791 2.77495 2.79708 2.84172 2.85384 3.02560 3.05421 3.11919 3.12666 3.14243 3.16845 3.18585 3.21726 3.22581 3.24630 3.25019 3.27595 3.29005 3.31258 3.33016 3.37265 3.39194 3.39740 3.40855 3.43568 3.45915 3.46658 3.46978 3.49291 3.51063 3.52986 3.57837 3.59251 3.61158 3.64212 3.77704 3.77917 3.87339 3.88945 3.95984 3.99122 3.99492 4.00608 4.02571 4.06080 4.09853 4.12413 4.14015 4.17097 4.20781 4.22455 4.23052 4.25300 4.27926 4.30185 4.35757 4.38171 4.45014 4.63824 4.66665 4.67127 4.71838 4.76184 4.78048 4.83929 4.87624 4.90872 4.97135 5.00958 5.01024 5.01105 5.01854 5.02023 5.03532 5.03778 5.04010 5.07515 5.11384 5.14474 5.15919 5.17773 5.19250 5.23709 5.25435 5.25960 5.27490 5.30619 5.31747 5.32855 5.33235 5.35608 5.36315 5.38445 5.39626 5.43063 5.45237 5.45974 5.46124 5.47095 5.48122 5.53616 5.58133 5.58769 5.59153 5.59733 5.59885 5.60463 5.60596 5.64261 5.67468 5.71756 5.73026 5.73498 5.80404 5.84245 5.90349 6.04551 6.08128 6.86088 6.90975 6.95693 6.98211 6.98706 7.00735 7.01164 7.02702 7.06976 7.07225 7.14943 14.33143 14.33656 14.34307 14.35529 14.35852 14.36145 14.37030 14.37229 14.39668 14.40318 14.40774 14.41459 14.42436 14.46799 14.47286 14.49266 14.54449 14.56812 14.63292 14.64352 14.64719 14.65091 14.67597 14.68019 15.02930 15.05668 15.05838 15.07527 15.08196 15.10402 50.01522 50.02492 50.03233 50.03552 50.05636 50.19985 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 -1.219211 0.560977 0.244457 0.525992 0.559154 0.428567 -0.831417 0.525530 -0.856489 0.292011 0.299232 0.428698 -0.855651 0.292835 -0.832891 0.301089 -0.862883 -1.00000 -3.0246 2.8820 -0.2169 4.1835 -81.5139 -49.6066 -44.5414 -1.7254 0.3087 -0.6984 -22.9600 8.9474 14.0126 -1.7254 0.3087 -0.6984 -51.9104 34.3669 9.2659 15.6589 -3.4000 12.2086 -10.0281 -0.6002 -19.5504 -1.6838 -1274.1639 -575.5505 -112.8492 32.9078 64.7089 -50.8947 -15.2151 0.2877 0.0318 -352.4218 -200.9938 -131.1675 10.5386 -26.0992 2.5002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF19water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4164454 RMSD=4.665e-09 Dipole=-1.37704,-0.8778607,-0.2053039 Quadrupole=-14.7716933,5.2691954,9.5024979,5.839751,-4.6575421,0.3583619 PG=C01 [X(H11O6)] 0 -0.4279486426 0.2332186779 -0.8926492626 0 0.7830281552 1.1754041088 -0.3297727531 0 -0.4679298041 0.319998276 -1.8523391059 0 -1.3975130091 1.4597445442 -0.2656789982 0 0.3543880881 -1.1712517588 -0.5533477671 0 2.1375388101 -1.1850517231 0.7278419306 0 -2.5199679384 -1.2523151531 -0.1001366365 0 -1.7474248531 -0.7061584687 -0.4162582882 0 1.5409001225 1.7193084188 0.0499690391 0 1.1233077762 2.3320359388 0.6667541318 0 -2.1594404662 -2.1398982467 0.0087702854 0 2.4124330983 0.3092489579 0.8689563817 0 0.8461207669 -2.0143212313 -0.3086745255 0 0.2120550561 -2.5308434966 0.2030042752 0 -1.953250283 2.1881228343 0.1301520579 0 -2.7759182841 1.7541207332 0.3839036281 0 2.7484374599 -0.5601238481 1.1687743223