Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF8 water EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3345,.7516,2.1153;-.6869,-.0843,1.7268;.3073,.4641,2.7707;-2.2569,-1.4259,1.1112;-.7594,-1.4423,-1.5683;-.0268,-.7915,-1.6918;1.2324,.3377,-1.8904;2.0487,-.1573,-1.7711;-.3764,-2.2922,-1.8032;1.1947,.9459,-1.1144;-1.3017,-1.5266,1.0619;-1.0976,-1.5059,.096;1.1177,2.0033,.2227;.5639,2.732,-.0711;.5828,1.5453,.9135; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070875/Gau-110394.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070875/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF8 #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 5H2O-solo/ CONF8 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 4 5 5 5 6 7 7 10 11 13 13 2 3 15 11 11 6 9 12 7 8 10 13 12 14 15 0.9869 0.9613 1.7075 1.703 0.9617 0.9877 0.9614 1.6995 1.7029 0.9621 0.9867 1.7064 0.9874 0.9613 0.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 9 12 12 8 10 10 4 12 12 14 15 15 104.6843 107.9714 105.0814 104.8556 107.1398 106.5817 105.7713 106.7834 104.5912 104.4682 106.8304 104.6679 104.85 106.5866 104.6965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 2 6 10 12 15 2 6 10 12 15 11 7 13 11 13 11 7 13 11 13 7 1 4 13 5 7 1 4 13 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4547 179.8827 179.4359 180.1945 180.1122 180.0995 180.4622 179.1168 180.2893 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 9 9 12 12 6 6 9 9 6 6 8 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 14 10 14 8 10 8 10 2 4 2 4 14 15 14 15 129.5338 -119.9045 -118.8138 -8.252 -5.9461 104.9225 105.3315 -143.7999 -26.1466 -137.1062 86.8337 -24.1258 20.381 130.5062 132.3269 -117.5479 -92.4461 18.1458 155.6343 -93.7737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 175 A 170 A 260 175 206.4393544848 15 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= 170 RedAO= T EigKep= 5.00D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 38 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00032 0.00198 0.00332 0.00379 0.00546 0.00777 0.01039 0.01307 0.01506 0.01927 0.02262 0.02894 0.03301 0.03686 0.04194 0.05298 0.05424 0.06561 0.07178 0.07316 0.07766 0.08068 0.09449 0.10904 0.12044 0.14161 0.15128 0.19022 0.31272 0.45144 0.49397 0.50229 0.51672 0.53840 0.54476 0.54975 0.55556 0.65760 -1.07213626e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86347 1.82376 3.31346 3.31504 1.82370 1.86340 1.82351 3.31258 3.32122 1.82367 1.86377 3.31489 1.86351 1.82362 1.86354 1.83646 1.89410 1.92582 1.83825 1.90162 1.92062 1.91919 1.88848 1.83688 1.92242 1.90105 1.83724 1.92318 1.89346 1.83776 3.12346 3.11392 3.11912 3.11902 3.12538 3.15762 3.19867 3.16423 3.15883 3.16721 2.27436 -2.00695 -1.94684 0.05504 -0.23445 1.82725 1.76288 -2.45861 -0.33625 -2.33811 1.73811 -0.26375 0.17589 2.23829 2.17797 -2.04281 -1.71212 0.28472 2.51683 -1.76951 -0.00000 -0.00008 0.00002 -0.00003 -0.00001 0.00014 0.00022 0.00002 0.00006 0.00000 -0.00004 0.00000 0.00007 0.00007 0.00004 0.00008 0.00004 -0.00008 -0.00006 0.00005 0.00001 0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00005 0.00006 -0.00005 0.00001 0.00016 0.00007 0.00002 0.00010 0.00004 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00009 0.00008 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00009 -0.00007 0.00005 0.00001 0.00004 -0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00000 0.00000 0.00003 0.00003 0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00010 0.00000 0.00002 0.00006 0.00007 0.00001 -0.00000 0.00012 0.00002 0.00001 0.00008 0.00002 0.00000 0.00003 -0.00003 0.00007 0.00001 -0.00006 -0.00009 0.00013 -0.00005 0.00007 0.00001 0.00009 0.00019 0.00017 0.00028 -0.00016 -0.00006 -0.00013 -0.00003 0.00025 0.00019 0.00036 0.00030 -0.00027 -0.00009 -0.00024 -0.00006 -0.00023 -0.00015 -0.00031 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00000 0.00000 0.00003 0.00003 0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00010 0.00000 0.00002 0.00006 0.00007 0.00001 -0.00000 0.00012 0.00002 0.00001 0.00008 0.00002 0.00000 0.00003 -0.00003 0.00007 0.00001 -0.00006 -0.00009 0.00013 -0.00005 0.00007 0.00001 0.00009 0.00019 0.00017 0.00028 -0.00016 -0.00006 -0.00013 -0.00003 0.00025 0.00019 0.00036 0.00030 -0.00027 -0.00009 -0.00024 -0.00006 -0.00023 -0.00015 -0.00031 -0.00024 1.86347 1.82377 3.31349 3.31505 1.82370 1.86340 1.82352 3.31261 3.32125 1.82367 1.86377 3.31492 1.86351 1.82362 1.86353 1.83646 1.89408 1.92593 1.83825 1.90164 1.92068 1.91926 1.88849 1.83688 1.92254 1.90106 1.83725 1.92327 1.89348 1.83777 3.12348 3.11389 3.11919 3.11903 3.12532 3.15754 3.19881 3.16419 3.15890 3.16722 2.27445 -2.00676 -1.94666 0.05531 -0.23461 1.82719 1.76275 -2.45864 -0.33600 -2.33792 1.73847 -0.26344 0.17562 2.23820 2.17774 -2.04287 -1.71235 0.28457 2.51651 -1.76975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000058 0.000456 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.048919e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 6 7 7 10 11 13 13 2 3 15 11 11 6 9 12 7 8 10 13 12 14 15 0.9861 0.9651 1.7534 1.7542 0.9651 0.9861 0.965 1.7529 1.7575 0.965 0.9863 1.7542 0.9861 0.965 0.9861 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 9 12 12 8 10 10 4 12 12 14 15 15 105.2216 108.5241 110.3415 105.3241 108.9546 110.0436 109.9612 108.2021 105.2453 110.1466 108.9219 105.2664 110.1903 108.4874 105.296 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 7 5 1 1 5 7 5 2 6 10 12 15 2 6 10 12 11 7 13 11 13 11 7 13 11 7 1 4 13 5 7 1 4 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.9608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 178.4143 178.7126 178.7068 179.071 180.9185 183.2705 181.2972 180.9876 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 15 15 2 2 3 3 9 9 12 12 6 6 9 9 6 6 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 10 14 10 14 8 10 8 10 2 4 2 4 14 15 14 130.3114 -114.9897 -111.5455 3.1535 -13.4329 104.6934 101.0058 -140.8679 -19.2658 -133.9637 99.5864 -15.1115 10.0777 128.2446 124.7886 -117.0445 -98.0974 16.3133 144.2035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0100213448 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3345,.7516,2.1153;-.6869,-.0843,1.7268;.3073,.4641,2.7707;-2.2569,-1.4259,1.1112;-.7594,-1.4422,-1.5683;-.0268,-.7915,-1.6918;1.2324,.3377,-1.8904;2.0487,-.1573,-1.7711;-.3764,-2.2922,-1.8032;1.1947,.9459,-1.1144;-1.3017,-1.5266,1.0619;-1.0976,-1.5059,.096;1.1177,2.0033,.2227;.5639,2.732,-.0711;.5828,1.5453,.9135; 0.000000 0.986852 0.000000 0.961274 1.542359 0.000000 3.073362 2.154934 3.591826 0.000000 4.308403 3.564695 4.857862 3.069567 0.000000 4.119398 3.552832 4.647739 3.637639 0.987679 0.000000 4.321095 4.116566 4.753671 4.928983 2.690588 1.702939 0.000000 4.648610 4.441229 4.903699 5.334366 3.094872 2.171710 0.962121 0.000000 4.961916 4.175152 5.383734 3.574912 0.961405 1.544898 3.084168 3.231150 0.000000 3.578655 3.560079 4.014110 4.742583 3.118955 2.200885 0.986678 1.541917 3.664409 0.000000 2.689894 1.703049 3.077647 0.961736 2.686829 3.122248 4.314313 4.596347 3.106563 4.132969 0.000000 3.123506 2.202092 3.606758 1.543014 1.699500 2.202991 3.574012 3.899292 2.178342 3.568056 0.987432 0.000000 2.693950 3.142789 3.085122 4.892526 4.313136 3.575747 2.693082 3.083855 4.978733 1.706425 4.360980 4.151900 0.000000 3.083725 3.567736 3.644846 5.161692 4.627872 3.923088 3.080509 3.666427 5.396928 2.162570 4.785409 4.555056 0.961263 0.000000 1.707489 2.220182 2.166496 4.114740 4.109311 3.552423 3.121257 3.500666 4.798609 2.201381 3.606939 3.577985 0.986472 1.542173 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.8312,2.1147,.0128;-.1208,1.8604,.0681;1.035,2.4849,.8762;-2.1618,1.8244,-.6222;-1.8844,-1.2155,-.2996;-.9842,-1.5807,-.1213;.5744,-2.1954,.1835;.5981,-2.3929,1.1248;-2.4439,-1.5943,.3844;1.204,-1.444,.0713;-1.7657,1.429,.1599;-1.8154,.4558,.0006;2.2905,-.1448,-.1368;2.5667,-.1994,-1.0559;1.7544,.6817,-.0853; 2.1207203 2.0960696 1.0831100 -19.12148 -19.12139 -19.12129 -19.12119 -19.12115 -1.02662 -1.01593 -1.01582 -0.99794 -0.99761 -0.53353 -0.53234 -0.53081 -0.52939 -0.52827 -0.43162 -0.42853 -0.39591 -0.39261 -0.37462 -0.32579 -0.32420 -0.32213 -0.32075 -0.31862 0.01272 0.05231 0.05304 0.08763 0.09275 0.11134 0.12745 0.13394 0.13651 0.14892 0.15448 0.16925 0.17411 0.18626 0.19308 0.19993 0.21809 0.21990 0.22921 0.23972 0.25719 0.26539 0.29756 0.30230 0.30458 0.31342 0.34390 0.36396 0.37605 0.41576 0.47515 0.49673 0.50280 0.53516 0.54657 0.57622 0.58000 0.61677 0.64645 0.65028 0.88543 0.94223 0.94730 0.95958 0.96920 0.97908 1.01468 1.02051 1.02353 1.02789 1.09116 1.09836 1.10185 1.10724 1.10949 1.19391 1.23827 1.26438 1.28078 1.30532 1.31012 1.32032 1.32883 1.36197 1.36918 1.40374 1.41016 1.43377 1.43971 1.45648 1.57449 1.59620 1.60587 1.62970 1.63379 1.68894 1.75358 1.76646 1.78341 1.81725 2.01550 2.02417 2.02869 2.03551 2.05275 2.28009 2.33047 2.33125 2.37828 2.38452 2.59411 2.60076 2.60822 2.63373 2.65026 2.70982 2.72467 2.78317 2.79916 2.80423 3.07085 3.07701 3.09901 3.10692 3.11422 3.11686 3.13100 3.15458 3.16770 3.18678 3.29256 3.30355 3.31623 3.33617 3.35533 3.63687 3.66276 3.71269 3.73368 3.75545 3.89146 3.90687 3.90927 3.92607 3.93471 4.98105 4.99309 4.99671 5.00273 5.01708 5.39798 5.40195 5.40818 5.41131 5.41339 5.65998 5.67035 5.67202 5.67544 5.68274 49.86806 49.87184 49.92026 49.92191 49.94402 1-A. -0.9930 0.2394 1.7305 2.0095 -34.2772 -36.0247 -29.0627 1.5752 -2.0140 -5.4825 -1.1557 -2.9032 4.0588 1.5752 -2.0140 -5.4825 -18.5311 8.7154 2.8656 -9.1998 -1.8234 -9.6055 8.8218 -1.5350 22.5331 18.3716 -565.5233 -591.6177 -38.5257 13.6539 -37.9475 11.5310 -16.4283 -4.2211 -8.5293 -171.5917 -86.7682 -78.5884 -26.2073 23.4837 -3.7770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2575,.7237,2.1952;-.6835,-.0735,1.8009;.3657,.3813,2.8478;-2.4061,-1.3648,1.0662;-.6956,-1.5578,-1.5689;.0234,-.8979,-1.71;1.2292,.3585,-1.9475;2.1136,-.0275,-1.9366;-.2992,-2.414,-1.7714;1.2008,.9638,-1.1694;-1.4468,-1.4702,1.0634;-1.1925,-1.5081,.1114;1.0946,2.0415,.2106;.5639,2.8162,-.0118;.5973,1.5827,.928; 0.000000 0.986106 0.000000 0.965095 1.550338 0.000000 3.202055 2.274839 3.729114 0.000000 4.423346 3.682302 4.939016 3.147513 0.000000 4.237806 3.675027 4.746223 3.718530 0.986068 0.000000 4.416571 4.230363 4.872475 5.026685 2.742318 1.757513 0.000000 4.822734 4.668560 5.110068 5.588700 3.220098 2.275566 0.965047 0.000000 5.057728 4.288006 5.439892 3.686657 0.964962 1.551262 3.170750 3.397761 0.000000 3.674939 3.667368 4.144214 4.840474 3.180339 2.268144 0.986264 1.550671 3.744606 0.000000 2.740164 1.754242 3.146017 0.965061 2.738814 3.190700 4.423872 4.874268 3.200576 4.233160 0.000000 3.193335 2.274149 3.672309 1.550791 1.752940 2.273333 3.686155 4.161402 2.272321 3.671323 0.986127 0.000000 2.739259 3.188086 3.200321 4.958813 4.396188 3.670976 2.740111 3.151132 5.071713 1.754166 4.417891 4.223747 0.000000 3.150270 3.632090 3.760972 5.240544 4.810663 4.119474 3.198424 3.767352 5.585293 2.275271 4.855047 4.668931 0.965016 0.000000 1.753407 2.268367 2.276469 4.210435 4.215400 3.666350 3.188586 3.619166 4.905562 2.268619 3.676555 3.663814 0.986141 1.551073 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9721,-1.2304,.125;-1.0616,-1.6083,.1004;-2.3095,-1.4396,1.0047;.6841,-2.7779,-.7711;2.3036,-.1421,-.1909;1.8009,.6922,-.0374;.8548,2.1629,.1384;.9401,2.504,1.0371;2.9595,-.1784,.5159;-.0983,1.9297,.0389;.5693,-2.2504,.0289;1.2043,-1.5013,-.0607;-1.7805,1.4847,-.1831;-2.0592,1.6761,-1.087;-1.8604,.5064,-.0878; 2.0247428 2.0212884 1.0357534 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 6.49D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 -3.90673438e-01 9.41706912e-02 6.80828570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 -0.001158844 0.002626017 -0.000431746 -0.000593834 -0.001627788 -0.000487664 0.002458392 -0.000695854 0.003522166 -0.003771604 -0.000444598 0.000796977 -0.002442291 0.001209337 0.000091244 0.000761201 0.000790183 -0.000558476 -0.000961464 0.000468306 -0.002284979 0.002971050 -0.001762248 -0.000530255 0.001063432 -0.003707145 -0.001419795 0.000137834 0.001378453 0.001432340 0.001564335 -0.000793437 0.001634684 0.000041273 -0.000062801 -0.001616837 0.002838463 -0.000601492 -0.000405527 -0.001719652 0.003889259 -0.001221553 -0.001188294 -0.000666192 0.001479421 0.003889259 0.001729607 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395358650978 -382.395359320032 -0.000000669055 -382.395359323007 -0.000000002975 -382.395359327331 -0.000000004324 -382.395359327523 -0.000000000192 -382.395359327525 -0.000000000002 -382.395359328 6 3.810732411836e+02 -1.310246531234e+03 3.439801968494e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9558.200S Sat Apr 22 01:41:50 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.761571 0.444242 0.315176 0.315436 -0.770482 0.454802 -0.759953 0.312824 0.318554 0.447553 -0.757341 0.442069 -0.765593 0.315822 0.448463 -0.00000 -19.12271 -19.12271 -19.12258 -19.12254 -19.12253 -1.02308 -1.01391 -1.01381 -0.99843 -0.99837 -0.53358 -0.53109 -0.53056 -0.53020 -0.52884 -0.42951 -0.42606 -0.39424 -0.39068 -0.37216 -0.32630 -0.32433 -0.32270 -0.32254 -0.31950 0.01202 0.05065 0.05123 0.08599 0.09061 0.11084 0.12567 0.13271 0.13477 0.14689 0.15428 0.16673 0.17109 0.18404 0.19527 0.20026 0.21776 0.22122 0.22815 0.23838 0.24673 0.26040 0.28543 0.29234 0.29793 0.30342 0.33167 0.35534 0.35827 0.40150 0.47935 0.49680 0.50093 0.52919 0.53803 0.58601 0.58771 0.59794 0.63789 0.64228 0.88907 0.94762 0.95253 0.96620 0.96713 0.98444 1.01419 1.01970 1.02240 1.02406 1.08430 1.09013 1.09466 1.09623 1.11083 1.21199 1.24073 1.26878 1.28121 1.29380 1.29897 1.29994 1.31941 1.34454 1.34962 1.38316 1.39146 1.41097 1.41812 1.43964 1.55081 1.59421 1.59857 1.62195 1.62656 1.68869 1.74728 1.75643 1.77876 1.80535 2.01832 2.02476 2.02635 2.03162 2.04479 2.26611 2.30017 2.30298 2.34715 2.34832 2.56104 2.56773 2.57255 2.57939 2.58915 2.69536 2.70053 2.73741 2.76394 2.76837 3.07335 3.08032 3.09720 3.10659 3.11146 3.11727 3.13006 3.15025 3.16183 3.17938 3.28986 3.29721 3.31144 3.32505 3.34132 3.64467 3.67495 3.70236 3.72233 3.73760 3.88288 3.89426 3.89849 3.91084 3.91490 4.97835 4.98798 4.98961 4.99237 5.00311 5.37814 5.38876 5.38941 5.40601 5.40869 5.65052 5.65555 5.65654 5.65951 5.67013 49.85820 49.86414 49.90724 49.90768 49.92443 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.753391 0.435300 0.317526 0.318392 -0.759095 0.442171 -0.754583 0.317060 0.319503 0.436280 -0.753463 0.434771 -0.757233 0.318280 0.438481 -0.00000 2.14118666e-01 -2.11052249e-01 6.96658786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5442 -0.5364 1.7707 1.9286 -33.0611 -35.1850 -27.9144 -0.5457 5.2830 3.8560 -1.0076 -3.1315 4.1391 -0.5457 5.2830 3.8560 16.3037 -10.5907 2.2938 1.6712 -3.1202 19.1569 -6.5094 3.5653 -3.5435 21.9045 -545.8575 -583.9364 -36.0870 -2.4476 41.4137 -6.9964 62.2824 6.8349 3.3448 -205.2012 -83.3378 -75.2212 -25.5234 5.0682 1.4759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3953593 6.535E-9 9.053E-5 2.5397524,1.781201,-4.3209534,-3.4261298,-1.5521274,1.8006268 C01 [X(H10O5)] 0.3710663 -0.6266583 0.2129144 -0.000058892 -0.000153107 -0.000011425 0.000092814 -0.000110277 0.000034989 -0.000019990 0.000177700 -0.000022199 0.000019333 0.000051064 -0.000029832 -0.000279165 0.000092310 0.000088055 0.000107068 -0.000015088 -0.000062525 0.000065539 0.000132955 0.000007422 -0.000001126 -0.000017888 0.000003448 0.000214176 -0.000150802 -0.000023881 -0.000070166 -0.000079333 -0.000002370 -0.000007309 0.000021451 0.000107627 -0.000105578 0.000000896 -0.000076407 0.000160863 -0.000017589 -0.000055120 -0.000076037 0.000058984 0.000038667 -0.000041531 0.000008724 0.000003548 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2575,.7237,2.1952;-.6835,-.0735,1.8009;.3657,.3813,2.8478;-2.4061,-1.3648,1.0662;-.6956,-1.5578,-1.5689;.0234,-.8979,-1.71;1.2292,.3585,-1.9475;2.1136,-.0275,-1.9366;-.2992,-2.414,-1.7714;1.2008,.9638,-1.1694;-1.4468,-1.4702,1.0634;-1.1925,-1.5081,.1114;1.0946,2.0415,.2106;.5639,2.8162,-.0118;.5973,1.5827,.928; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF8 water EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2575,.7237,2.1952;-.6835,-.0735,1.8009;.3657,.3813,2.8478;-2.4061,-1.3648,1.0662;-.6956,-1.5578,-1.5689;.0234,-.8979,-1.71;1.2292,.3585,-1.9475;2.1136,-.0275,-1.9366;-.2992,-2.414,-1.7714;1.2008,.9638,-1.1694;-1.4468,-1.4702,1.0634;-1.1925,-1.5081,.1114;1.0946,2.0415,.2106;.5639,2.8162,-.0118;.5973,1.5827,.928; Optimization 5H2O-solo/ CONF8 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 6 7 7 10 11 13 13 2 3 15 11 11 6 9 12 7 8 10 13 12 14 15 0.9861 0.9651 1.7534 1.7542 0.9651 0.9861 0.965 1.7529 1.7575 0.965 0.9863 1.7542 0.9861 0.965 0.9861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 9 12 12 8 10 10 4 12 12 14 15 15 105.2216 108.5241 110.3415 105.3241 108.9546 110.0436 109.9612 108.2021 105.2453 110.1466 108.9219 105.2664 110.1903 108.4874 105.296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 2 6 10 12 15 2 6 10 12 15 11 7 13 11 13 11 7 13 11 13 7 1 4 13 5 7 1 4 13 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.4143 178.7126 178.7068 179.071 180.9185 183.2705 181.2972 180.9876 181.4678 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 9 9 12 12 6 6 9 9 6 6 8 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 14 10 14 8 10 8 10 2 4 2 4 14 15 14 15 130.3114 -114.9897 -111.5455 3.1535 -13.4329 104.6934 101.0058 -140.8679 -19.2658 -133.9637 99.5864 -15.1115 10.0777 128.2446 124.7886 -117.0445 -98.0974 16.3133 144.2035 -101.3857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00002 0.00022 0.00141 0.00183 0.00313 0.00374 0.00425 0.00695 0.00762 0.01031 0.01152 0.01297 0.01334 0.01487 0.01490 0.01709 0.01809 0.01870 0.01885 0.01972 0.01982 0.02051 0.02141 0.02247 0.06160 0.06693 0.06744 0.06897 0.07148 0.43750 0.43789 0.45034 0.45655 0.45800 0.52647 0.52650 0.52695 0.52735 0.52776 Angle between NR and scaled steps= 15.86 degrees. Angle between quadratic step and forces= 77.62 degrees. 1 2 3 0.04477430 0.00132228 0.00000039 0.00101705 0.00022211 0.00022211 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86347 1.82376 3.31346 3.31504 1.82370 1.86340 1.82351 3.31258 3.32122 1.82367 1.86377 3.31489 1.86351 1.82362 1.86354 1.83646 1.89410 1.92582 1.83825 1.90162 1.92062 1.91919 1.88848 1.83688 1.92242 1.90105 1.83724 1.92318 1.89346 1.83776 3.12346 3.11392 3.11912 3.11902 3.12538 3.15762 3.19867 3.16423 3.15883 3.16721 2.27436 -2.00695 -1.94684 0.05504 -0.23445 1.82725 1.76288 -2.45861 -0.33625 -2.33811 1.73811 -0.26375 0.17589 2.23829 2.17797 -2.04281 -1.71212 0.28472 2.51683 -1.76951 -0.00000 -0.00008 0.00002 -0.00003 -0.00001 0.00014 0.00022 0.00002 0.00006 0.00000 -0.00004 0.00000 0.00007 0.00007 0.00004 0.00008 0.00004 -0.00008 -0.00006 0.00005 0.00001 0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00005 0.00006 -0.00005 0.00001 0.00016 0.00007 0.00002 0.00010 0.00004 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00009 0.00008 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00009 -0.00007 0.00005 0.00001 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00024 -0.00099 0.00030 0.00012 -0.00008 0.00054 0.00291 0.00585 0.00008 -0.00015 -0.00075 0.00010 0.00014 0.00011 0.00254 0.00761 0.00080 -0.00313 0.00228 -0.00906 -0.01425 0.00379 -0.00064 -0.00596 -0.00086 -0.00090 0.00551 -0.00186 -0.00071 0.00022 0.00799 0.00386 0.00219 -0.00001 0.01555 -0.01266 -0.00533 0.00557 -0.00313 0.03597 0.02825 0.04624 0.03852 0.02168 0.02637 0.02985 0.03454 0.09125 0.09760 0.07623 0.08258 -0.09420 -0.10040 -0.10266 -0.10885 -0.05389 -0.05153 -0.03850 -0.03614 -0.00010 -0.00024 -0.00089 0.00032 0.00012 -0.00015 0.00054 0.00283 0.00578 0.00008 -0.00011 -0.00071 0.00001 0.00014 0.00021 0.00255 0.00743 0.00077 -0.00297 0.00147 -0.00889 -0.01406 0.00334 -0.00047 -0.00579 -0.00145 -0.00081 0.00555 -0.00195 -0.00066 -0.00013 0.00723 0.00349 0.00147 -0.00013 0.01557 -0.01267 -0.00544 0.00563 -0.00312 0.03595 0.02823 0.04628 0.03856 0.02173 0.02639 0.02986 0.03451 0.09121 0.09774 0.07617 0.08271 -0.09403 -0.10039 -0.10262 -0.10899 -0.05393 -0.05159 -0.03843 -0.03609 1.86337 1.82352 3.31257 3.31536 1.82382 1.86325 1.82405 3.31541 3.32700 1.82375 1.86366 3.31419 1.86352 1.82375 1.86375 1.83902 1.90154 1.92659 1.83528 1.90309 1.91173 1.90513 1.89182 1.83641 1.91663 1.89959 1.83644 1.92873 1.89151 1.83710 3.12332 3.12115 3.12261 3.12049 3.12524 3.17319 3.18600 3.15880 3.16446 3.16409 2.31031 -1.97872 -1.90056 0.09359 -0.21272 1.85363 1.79274 -2.42410 -0.24504 -2.24037 1.81428 -0.18104 0.08186 2.13790 2.07535 -2.15180 -1.76605 0.23313 2.47840 -1.80560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000058 0.155039 0.044650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.355823e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.8000135843 15 15 15 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) -0.0095814502 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986106 0.000000 0.965095 1.550338 0.000000 3.202055 2.274839 3.729114 0.000000 4.423346 3.682302 4.939016 3.147513 0.000000 4.237806 3.675027 4.746223 3.718530 0.986068 0.000000 4.416571 4.230363 4.872475 5.026685 2.742318 1.757513 0.000000 4.822734 4.668560 5.110068 5.588700 3.220098 2.275566 0.965047 0.000000 5.057728 4.288006 5.439892 3.686657 0.964962 1.551262 3.170750 3.397761 0.000000 3.674939 3.667368 4.144214 4.840474 3.180339 2.268144 0.986264 1.550671 3.744606 0.000000 2.740164 1.754242 3.146017 0.965061 2.738814 3.190700 4.423872 4.874268 3.200576 4.233160 0.000000 3.193335 2.274149 3.672309 1.550791 1.752940 2.273333 3.686155 4.161402 2.272321 3.671323 0.986127 0.000000 2.739259 3.188086 3.200321 4.958813 4.396188 3.670976 2.740111 3.151132 5.071713 1.754166 4.417891 4.223747 0.000000 3.150270 3.632090 3.760972 5.240544 4.810663 4.119474 3.198424 3.767352 5.585293 2.275271 4.855047 4.668931 0.965016 0.000000 1.753407 2.268367 2.276469 4.210435 4.215400 3.666350 3.188586 3.619166 4.905562 2.268619 3.676555 3.663814 0.986141 1.551073 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9721,-1.2304,.125;-1.0616,-1.6083,.1004;-2.3095,-1.4396,1.0047;.6841,-2.7779,-.7711;2.3036,-.1421,-.1909;1.8009,.6922,-.0374;.8548,2.1629,.1384;.9401,2.504,1.0371;2.9595,-.1784,.5159;-.0983,1.9297,.0389;.5693,-2.2504,.0289;1.2043,-1.5013,-.0607;-1.7805,1.4847,-.1831;-2.0592,1.6761,-1.087;-1.8604,.5064,-.0878; 2.0247428 2.0212884 1.0357534 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= 170 RedAO= T EigKep= 6.49D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395359327523 -382.395359328 1 3.810732411763e+02 -1.310246520201e+03 3.439801858237e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.11D+01 1.64D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 1.01D+00 1.96D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.69D-03 1.52D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.89D-05 6.44D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 3.02D-08 1.86D-05. 22 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 3.02D-11 5.74D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.24D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 250 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.265 -0.085 55.177 0.346 -0.002 48.340 50.566 -0.098 50.339 0.635 0.347 46.540 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1692.200S Sat Apr 22 01:51:13 2023 -19.12271 -19.12271 -19.12258 -19.12254 -19.12253 -1.02308 -1.01391 -1.01381 -0.99843 -0.99837 -0.53358 -0.53109 -0.53056 -0.53020 -0.52884 -0.42951 -0.42606 -0.39424 -0.39068 -0.37216 -0.32630 -0.32433 -0.32270 -0.32254 -0.31950 0.01202 0.05065 0.05123 0.08599 0.09061 0.11084 0.12567 0.13271 0.13477 0.14689 0.15428 0.16673 0.17109 0.18404 0.19527 0.20026 0.21776 0.22122 0.22815 0.23838 0.24673 0.26040 0.28543 0.29234 0.29793 0.30342 0.33167 0.35534 0.35827 0.40150 0.47935 0.49680 0.50093 0.52919 0.53803 0.58601 0.58771 0.59794 0.63789 0.64228 0.88907 0.94762 0.95253 0.96620 0.96713 0.98444 1.01419 1.01970 1.02240 1.02406 1.08430 1.09013 1.09466 1.09623 1.11083 1.21199 1.24073 1.26878 1.28121 1.29380 1.29897 1.29994 1.31941 1.34454 1.34962 1.38316 1.39146 1.41097 1.41812 1.43964 1.55081 1.59421 1.59857 1.62195 1.62656 1.68869 1.74728 1.75643 1.77876 1.80535 2.01832 2.02476 2.02635 2.03162 2.04479 2.26611 2.30017 2.30298 2.34715 2.34832 2.56104 2.56773 2.57255 2.57939 2.58915 2.69536 2.70053 2.73741 2.76394 2.76837 3.07335 3.08032 3.09720 3.10659 3.11146 3.11727 3.13006 3.15025 3.16183 3.17938 3.28986 3.29721 3.31144 3.32505 3.34132 3.64467 3.67495 3.70236 3.72233 3.73760 3.88288 3.89426 3.89849 3.91084 3.91490 4.97835 4.98798 4.98961 4.99237 5.00311 5.37814 5.38876 5.38941 5.40601 5.40869 5.65052 5.65555 5.65654 5.65951 5.67013 49.85820 49.86414 49.90724 49.90768 49.92443 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.753391 0.435300 0.317526 0.318392 -0.759095 0.442171 -0.754583 0.317060 0.319503 0.436280 -0.753463 0.434771 -0.757233 0.318280 0.438481 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.000565 0.002580 -0.001243 -0.000300 -0.000472 -0.00000 2.14118667e-01 -2.11052221e-01 6.96658827e-01 5.52645282e+01 -8.51819022e-02 5.51773152e+01 3.45982452e-01 -1.54418493e-03 4.83396253e+01 -23.4055 -9.4070 -0.0012 -0.0009 0.0003 12.9655 17.5221 32.7178 63.7216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.5243 31.0644 63.6379 66.6485 176.7629 207.4797 214.8944 215.1555 224.0832 240.3482 269.5724 272.3651 272.8891 275.6930 416.0062 419.1667 450.1751 477.1753 513.5442 682.9871 692.5145 791.3967 817.5197 883.6360 1599.6678 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0.00752 0.83755 -0.54634 0.00545 -0.00868 -0.00332 0.99996 asymmetric 1 0.09717 0.09701 0.04971 2.02474 2.02129 1.03575 315467.9 44.69 91.56 95.89 254.32 298.52 309.19 309.56 322.41 345.81 387.85 391.87 392.63 396.66 598.54 603.09 647.70 686.55 738.88 982.67 996.37 1138.64 1176.23 1271.36 2301.57 2317.29 2329.53 2344.83 2350.01 4753.50 4819.50 4822.20 4906.94 4908.88 5506.11 5507.94 5509.06 5512.03 5513.78 0.120155 0.132306 0.133250 0.082828 -382.275204 -382.263054 -382.262109 -382.312532 83.023 40.209 106.122 0.000 0.000 0.000 0.889 2.981 39.406 0.889 2.981 28.718 81.246 34.247 37.998 1 0.594 1.983 5.760 2 0.597 1.972 4.341 3 0.598 1.970 4.250 4 0.628 1.871 2.362 5 0.641 1.829 2.066 6 0.645 1.818 2.002 7 0.645 1.818 1.999 8 0.649 1.804 1.926 9 0.657 1.779 1.800 10 0.674 1.729 1.599 11 0.675 1.724 1.581 12 0.676 1.723 1.578 13 0.677 1.718 1.560 14 0.779 1.435 0.906 15 0.782 1.429 0.895 16 0.809 1.361 0.795 17 0.834 1.301 0.718 18 0.869 1.220 0.625 0.797773e-38 -38.098121 -87.724165 0.147732e+18 17.169476 39.534178 0.563428e-51 -51.249161 -118.005555 1 0.666456e+01 0.823772 1.896804 2 0.324355e+01 0.511020 1.176668 3 0.309586e+01 0.490781 1.130064 4 0.113753e+01 0.055963 0.128859 5 0.958241e+00 -0.018525 -0.042656 6 0.922418e+00 -0.035072 -0.080757 7 0.921200e+00 -0.035646 -0.082078 8 0.881201e+00 -0.054925 -0.126470 9 0.815689e+00 -0.088475 -0.203722 10 0.717074e+00 -0.144436 -0.332576 11 0.708709e+00 -0.149532 -0.344311 12 0.707157e+00 -0.150484 -0.346503 13 0.698950e+00 -0.155554 -0.358176 14 0.423368e+00 -0.373282 -0.859514 15 0.419167e+00 -0.377613 -0.869486 16 0.380880e+00 -0.419212 -0.965271 17 0.351340e+00 -0.454272 -1.046000 18 0.316169e+00 -0.500080 -1.151477 0.104336e+05 4.018435 9.252788 1 0.718329e+01 0.856324 1.971758 2 0.378186e+01 0.577705 1.330216 3 0.363597e+01 0.560621 1.290876 4 0.174257e+01 0.241189 0.555359 5 0.158084e+01 0.198889 0.457959 6 0.154922e+01 0.190112 0.437749 7 0.154815e+01 0.189812 0.437058 8 0.151317e+01 0.179888 0.414207 9 0.145674e+01 0.163382 0.376200 10 0.137418e+01 0.138044 0.317859 11 0.136733e+01 0.135875 0.312863 12 0.136607e+01 0.135472 0.311935 13 0.135938e+01 0.133340 0.307028 14 0.115516e+01 0.062644 0.144243 15 0.115246e+01 0.061625 0.141897 16 0.112855e+01 0.052519 0.120930 17 0.111110e+01 0.045752 0.105348 18 0.109158e+01 0.038054 0.087623 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.421542e+06 5.624841 12.951674 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5442 -0.5364 1.7707 1.9286 -33.0611 -35.1850 -27.9144 -0.5457 5.2830 3.8560 -1.0076 -3.1315 4.1391 -0.5457 5.2830 3.8560 16.3037 -10.5907 2.2938 1.6712 -3.1202 19.1569 -6.5094 3.5653 -3.5435 21.9045 -545.8575 -583.9363 -36.0870 -2.4476 41.4137 -6.9964 62.2824 6.8349 3.3448 -205.2012 -83.3378 -75.2212 -25.5234 5.0682 1.4759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3953593 8.821E-10 9.053E-5 0.1201554 0.1323056 -382.2630537 -382.2621095 -382.3125315 2.5397525,1.7812007,-4.3209532,-3.4261292,-1.5521273,1.8006265 C01 [X(H10O5)] 0.3710663 -0.6266583 0.2129144 -0.950742 -0.2427516 0.0912124 -0.2663227 -0.9489047 -0.0918216 0.0936011 -0.0714392 -1.035892 0.5761151 0.2833837 0.1311751 0.2571953 0.7390747 0.257781 0.1384078 0.2841857 0.5393952 0.3833484 0.0066241 -0.0429349 0.0476577 0.3142025 0.0756653 -0.0487421 0.027177 0.3842136 0.2993519 0.0130097 -0.0180556 0.0095288 0.4308083 -0.0086036 -0.0813105 -0.0080595 0.3554377 -0.880166 -0.2613955 0.0489519 -0.2269857 -0.9434839 0.0397353 0.0562542 0.0442814 -1.1237393 0.6783856 0.3548678 -0.0263766 0.3761917 0.7629196 -0.0791388 -0.0215667 -0.0557533 0.4123853 -0.8040733 -0.1530337 0.1460412 -0.1350927 -1.1376694 -0.112854 0.1657549 -0.1243107 -0.9972545 0.2950548 0.0360701 -0.0288563 -0.0006294 0.4015104 -0.0282583 -0.0788604 -0.0130771 0.3878762 0.3264501 0.076568 0.0539501 0.019174 0.3539962 -0.006367 0.0430003 -0.0281835 0.4154328 0.3503686 -0.0737558 -0.1173035 -0.0466903 0.6968994 0.3329169 -0.0870296 0.3226634 0.8052033 -0.7784299 -0.1222311 0.1266454 -0.1240997 -1.0517638 -0.1212759 0.1605219 -0.1262083 -1.1108875 0.4414574 -0.0179762 -0.2873795 -0.0109959 0.4242085 0.0373553 -0.2534283 0.0369061 0.9891517 -0.7578692 -0.1775724 0.0864482 -0.1622029 -0.9908356 -0.0243128 0.0698419 -0.0084335 -1.1879413 0.3295728 0.0901369 0.0183257 0.048321 0.3636865 0.0229688 0.046488 -0.0123253 0.3896883 0.4911757 0.188056 -0.1818435 0.2149507 0.5853512 -0.2937905 -0.2029325 -0.2674233 0.7769305 50.9843378|2.7845826|53.520729|-1.8820099|1.2819573|54.2764019 -0.000058892 -0.000153096 -0.000011419 0.000092808 -0.000110291 0.000034980 -0.000019986 0.000177699 -0.000022196 0.000019334 0.000051063 -0.000029831 -0.000279164 0.000092310 0.000088055 0.000107067 -0.000015090 -0.000062523 0.000065540 0.000132954 0.000007426 -0.000001127 -0.000017887 0.000003448 0.000214176 -0.000150801 -0.000023881 -0.000070164 -0.000079333 -0.000002375 -0.000007311 0.000021454 0.000107634 -0.000105576 0.000000896 -0.000076414 0.000160851 -0.000017589 -0.000055116 -0.000076032 0.000058977 0.000038671 -0.000041524 0.000008732 0.000003541 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2575,.7237,2.1952;-.6835,-.0735,1.8009;.3657,.3813,2.8478;-2.4061,-1.3648,1.0662;-.6956,-1.5578,-1.5689;.0234,-.8979,-1.71;1.2292,.3585,-1.9475;2.1136,-.0275,-1.9366;-.2992,-2.414,-1.7714;1.2008,.9638,-1.1694;-1.4468,-1.4702,1.0634;-1.1925,-1.5081,.1114;1.0946,2.0415,.2106;.5639,2.8162,-.0118;.5973,1.5827,.928; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2575,.7237,2.1952;-.6835,-.0735,1.8009;.3657,.3813,2.8478;-2.4061,-1.3648,1.0662;-.6956,-1.5578,-1.5689;.0234,-.8979,-1.71;1.2292,.3585,-1.9475;2.1136,-.0275,-1.9366;-.2992,-2.414,-1.7714;1.2008,.9638,-1.1694;-1.4468,-1.4702,1.0634;-1.1925,-1.5081,.1114;1.0946,2.0415,.2106;.5639,2.8162,-.0118;.5973,1.5827,.928; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF8 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.8000135843 15 15 15 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) -0.0095814502 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986106 0.000000 0.965095 1.550338 0.000000 3.202055 2.274839 3.729114 0.000000 4.423346 3.682302 4.939016 3.147513 0.000000 4.237806 3.675027 4.746223 3.718530 0.986068 0.000000 4.416571 4.230363 4.872475 5.026685 2.742318 1.757513 0.000000 4.822734 4.668560 5.110068 5.588700 3.220098 2.275566 0.965047 0.000000 5.057728 4.288006 5.439892 3.686657 0.964962 1.551262 3.170750 3.397761 0.000000 3.674939 3.667368 4.144214 4.840474 3.180339 2.268144 0.986264 1.550671 3.744606 0.000000 2.740164 1.754242 3.146017 0.965061 2.738814 3.190700 4.423872 4.874268 3.200576 4.233160 0.000000 3.193335 2.274149 3.672309 1.550791 1.752940 2.273333 3.686155 4.161402 2.272321 3.671323 0.986127 0.000000 2.739259 3.188086 3.200321 4.958813 4.396188 3.670976 2.740111 3.151132 5.071713 1.754166 4.417891 4.223747 0.000000 3.150270 3.632090 3.760972 5.240544 4.810663 4.119474 3.198424 3.767352 5.585293 2.275271 4.855047 4.668931 0.965016 0.000000 1.753407 2.268367 2.276469 4.210435 4.215400 3.666350 3.188586 3.619166 4.905562 2.268619 3.676555 3.663814 0.986141 1.551073 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9721,-1.2304,.125;-1.0616,-1.6083,.1004;-2.3095,-1.4396,1.0047;.6841,-2.7779,-.7711;2.3036,-.1421,-.1909;1.8009,.6922,-.0374;.8548,2.1629,.1384;.9401,2.504,1.0371;2.9595,-.1784,.5159;-.0983,1.9297,.0389;.5693,-2.2504,.0289;1.2043,-1.5013,-.0607;-1.7805,1.4847,-.1831;-2.0592,1.6761,-1.087;-1.8604,.5064,-.0878; 2.0247428 2.0212884 1.0357534 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= 170 RedAO= T EigKep= 6.49D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395359327526 -382.395359328 1 3.810732411757e+02 -1.310246520259e+03 3.439801858827e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. PT58.700S Sat Apr 22 01:51:30 2023 -19.12271 -19.12271 -19.12258 -19.12254 -19.12253 -1.02308 -1.01391 -1.01381 -0.99843 -0.99837 -0.53358 -0.53109 -0.53056 -0.53020 -0.52884 -0.42951 -0.42606 -0.39424 -0.39068 -0.37216 -0.32630 -0.32433 -0.32270 -0.32254 -0.31950 0.01202 0.05065 0.05123 0.08599 0.09061 0.11084 0.12567 0.13271 0.13477 0.14689 0.15428 0.16673 0.17109 0.18404 0.19527 0.20026 0.21776 0.22122 0.22815 0.23838 0.24673 0.26040 0.28543 0.29234 0.29793 0.30342 0.33167 0.35534 0.35827 0.40150 0.47935 0.49680 0.50093 0.52919 0.53803 0.58601 0.58771 0.59794 0.63789 0.64228 0.88907 0.94762 0.95253 0.96620 0.96713 0.98444 1.01419 1.01970 1.02240 1.02406 1.08430 1.09013 1.09466 1.09623 1.11083 1.21199 1.24073 1.26878 1.28121 1.29380 1.29897 1.29994 1.31941 1.34454 1.34962 1.38316 1.39146 1.41097 1.41812 1.43964 1.55081 1.59421 1.59857 1.62195 1.62656 1.68869 1.74728 1.75643 1.77876 1.80535 2.01832 2.02476 2.02635 2.03162 2.04479 2.26611 2.30017 2.30298 2.34715 2.34832 2.56104 2.56773 2.57255 2.57939 2.58915 2.69536 2.70053 2.73741 2.76394 2.76837 3.07335 3.08032 3.09720 3.10659 3.11146 3.11727 3.13006 3.15025 3.16183 3.17938 3.28986 3.29721 3.31144 3.32505 3.34132 3.64467 3.67495 3.70236 3.72233 3.73760 3.88288 3.89426 3.89849 3.91084 3.91490 4.97835 4.98798 4.98961 4.99237 5.00311 5.37814 5.38876 5.38941 5.40601 5.40869 5.65052 5.65555 5.65654 5.65951 5.67013 49.85820 49.86414 49.90724 49.90768 49.92443 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.753391 0.435300 0.317526 0.318392 -0.759095 0.442171 -0.754583 0.317060 0.319503 0.436280 -0.753462 0.434771 -0.757233 0.318280 0.438481 -0.00000 0.5442 -0.5364 1.7707 1.9286 -33.0611 -35.1850 -27.9144 -0.5457 5.2830 3.8560 -1.0076 -3.1315 4.1391 -0.5457 5.2830 3.8560 16.3037 -10.5907 2.2938 1.6712 -3.1202 19.1569 -6.5094 3.5653 -3.5435 21.9045 -545.8575 -583.9364 -36.0870 -2.4476 41.4137 -6.9964 62.2824 6.8349 3.3448 -205.2012 -83.3378 -75.2212 -25.5234 5.0682 1.4759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953593 RMSD=7.864e-10 Dipole=0.3710663,-0.6266582,0.2129145 Quadrupole=2.5397522,1.7812011,-4.3209532,-3.4261298,-1.5521276,1.8006269 PG=C01 [X(H10O5)] 0 -0.2574891642 0.7236678432 2.1952253586 0 -0.6834775208 -0.0734999743 1.8009369991 0 0.365729535 0.3813246689 2.847764481 0 -2.4061311098 -1.3647998506 1.0661559757 0 -0.6956000067 -1.5578238342 -1.5689268864 0 0.0233890259 -0.8979079433 -1.7099766556 0 1.2291987391 0.3584524851 -1.9475364938 0 2.1136482473 -0.0274813815 -1.9366321159 0 -0.2992227489 -2.4140103898 -1.7713663729 0 1.2007873866 0.9638176272 -1.1694342979 0 -1.4468420219 -1.4701578699 1.063382144 0 -1.1925407993 -1.5080547687 0.1113626727 0 1.0945957084 2.0414801359 0.2105897394 0 0.5638690002 2.8161516705 -0.0118273868 0 0.5973324242 1.5827241864 0.9280476722 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2575,.7237,2.1952;-.6835,-.0735,1.8009;.3657,.3813,2.8478;-2.4061,-1.3648,1.0662;-.6956,-1.5578,-1.5689;.0234,-.8979,-1.71;1.2292,.3585,-1.9475;2.1136,-.0275,-1.9366;-.2992,-2.414,-1.7714;1.2008,.9638,-1.1694;-1.4468,-1.4702,1.0634;-1.1925,-1.5081,.1114;1.0946,2.0415,.2106;.5639,2.8162,-.0118;.5973,1.5827,.928; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF8 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.8000135843 15 15 15 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) -0.0095814502 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986106 0.000000 0.965095 1.550338 0.000000 3.202055 2.274839 3.729114 0.000000 4.423346 3.682302 4.939016 3.147513 0.000000 4.237806 3.675027 4.746223 3.718530 0.986068 0.000000 4.416571 4.230363 4.872475 5.026685 2.742318 1.757513 0.000000 4.822734 4.668560 5.110068 5.588700 3.220098 2.275566 0.965047 0.000000 5.057728 4.288006 5.439892 3.686657 0.964962 1.551262 3.170750 3.397761 0.000000 3.674939 3.667368 4.144214 4.840474 3.180339 2.268144 0.986264 1.550671 3.744606 0.000000 2.740164 1.754242 3.146017 0.965061 2.738814 3.190700 4.423872 4.874268 3.200576 4.233160 0.000000 3.193335 2.274149 3.672309 1.550791 1.752940 2.273333 3.686155 4.161402 2.272321 3.671323 0.986127 0.000000 2.739259 3.188086 3.200321 4.958813 4.396188 3.670976 2.740111 3.151132 5.071713 1.754166 4.417891 4.223747 0.000000 3.150270 3.632090 3.760972 5.240544 4.810663 4.119474 3.198424 3.767352 5.585293 2.275271 4.855047 4.668931 0.965016 0.000000 1.753407 2.268367 2.276469 4.210435 4.215400 3.666350 3.188586 3.619166 4.905562 2.268619 3.676555 3.663814 0.986141 1.551073 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9721,-1.2304,.125;-1.0616,-1.6083,.1004;-2.3095,-1.4396,1.0047;.6841,-2.7779,-.7711;2.3036,-.1421,-.1909;1.8009,.6922,-.0374;.8548,2.1629,.1384;.9401,2.504,1.0371;2.9595,-.1784,.5159;-.0983,1.9297,.0389;.5693,-2.2504,.0289;1.2043,-1.5013,-.0607;-1.7805,1.4847,-.1831;-2.0592,1.6761,-1.087;-1.8604,.5064,-.0878; 2.0247428 2.0212884 1.0357534 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= 170 RedAO= T EigKep= 6.49D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395359327526 -382.395359328 1 3.810732411757e+02 -1.310246520259e+03 3.439801858827e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. 1 Singlet-A 8.0207 154.58 0.0190 0.000 25 26 0.67826 25 27 -0.12564 -382.100605431 2 Singlet-A 8.0989 153.09 0.0053 0.000 22 28 0.11328 23 26 -0.26064 24 26 0.62967 3 Singlet-A 8.1185 152.72 0.0535 0.000 23 26 0.62428 23 27 0.12849 24 26 0.25529 4 Singlet-A 8.1559 152.02 0.1636 0.000 22 26 0.67319 24 28 0.14438 5 Singlet-A 8.2112 150.99 0.2019 0.000 21 26 0.67245 23 27 0.10480 25 28 -0.10389 6 Singlet-A 9.1381 135.68 0.0057 0.000 21 30 0.10595 25 26 0.15802 25 27 0.62483 7 Singlet-A 9.1770 135.10 0.0211 0.000 20 26 -0.17181 21 26 0.11298 21 27 0.21467 21 28 0.10492 24 28 -0.12221 25 28 0.55895 25 30 0.11802 8 Singlet-A 9.2120 134.59 0.0136 0.000 20 26 -0.12723 21 26 -0.14142 21 27 0.11566 22 27 0.16180 22 28 -0.13441 23 26 -0.12468 23 27 0.53899 23 28 0.10617 23 29 -0.15468 24 28 -0.12682 25 28 -0.11571 9 Singlet-A 9.2126 134.58 0.0077 0.000 20 26 0.10076 22 28 0.41850 23 26 -0.10015 23 27 0.28168 24 26 -0.13468 24 27 0.14581 24 28 0.30569 24 29 0.11030 25 28 0.16829 10 Singlet-A 9.2177 134.51 0.0252 0.000 20 26 -0.16820 21 27 0.19146 22 26 -0.16849 22 27 0.22213 22 28 -0.12985 22 29 0.11079 23 27 -0.12632 23 28 0.27114 24 28 0.43773 11 Singlet-A 9.3319 132.86 0.0414 0.000 20 26 -0.10813 21 28 0.15246 24 27 0.59949 25 28 -0.23859 12 Singlet-A 9.3651 132.39 0.0324 0.000 20 26 -0.10532 21 27 -0.13007 22 27 0.24099 22 28 0.37695 23 27 -0.12254 23 28 0.39557 24 28 -0.25348 25 27 0.10021 13 Singlet-A 9.3666 132.37 0.0139 0.000 20 26 -0.17346 21 27 -0.24261 21 28 0.23641 22 27 0.42319 23 28 -0.36219 14 Singlet-A 9.3836 132.13 0.0031 0.000 21 27 0.48539 22 28 0.25022 23 27 -0.10410 23 28 -0.25393 24 27 -0.20102 24 28 -0.10012 25 27 0.14893 25 28 -0.16141 15 Singlet-A 9.4062 131.81 0.0019 0.000 20 26 -0.16581 21 28 0.51166 22 27 -0.31790 23 28 0.12425 24 27 -0.17519 24 28 0.12991 16 Singlet-A 9.5506 129.82 0.0050 0.000 20 26 0.55842 21 27 0.11771 21 28 0.30083 22 27 0.20668 17 Singlet-A 9.9360 124.78 0.0701 0.000 19 26 0.64320 20 28 -0.21291 18 Singlet-A 10.0118 123.84 0.0598 0.000 18 26 0.56375 20 27 0.23504 21 29 0.11877 22 29 0.12215 23 29 0.11505 25 29 0.11272 25 30 0.17131 19 Singlet-A 10.0628 123.21 0.0055 0.000 19 26 -0.12759 22 28 -0.10004 22 29 -0.11639 23 29 0.49371 24 29 0.12255 25 29 -0.32737 25 30 -0.14631 20 Singlet-A 10.0899 122.88 0.0053 0.000 18 26 0.17031 21 29 -0.19586 22 28 -0.11643 22 29 -0.31339 22 30 -0.12238 23 27 -0.11908 23 29 -0.29812 24 29 0.35561 25 29 -0.17286 PT1938.400S Sat Apr 22 01:59:36 2023 -19.12271 -19.12271 -19.12258 -19.12254 -19.12253 -1.02308 -1.01391 -1.01381 -0.99843 -0.99837 -0.53358 -0.53109 -0.53056 -0.53020 -0.52884 -0.42951 -0.42606 -0.39424 -0.39068 -0.37216 -0.32630 -0.32433 -0.32270 -0.32254 -0.31950 0.01202 0.05065 0.05123 0.08599 0.09061 0.11084 0.12567 0.13271 0.13477 0.14689 0.15428 0.16673 0.17109 0.18404 0.19527 0.20026 0.21776 0.22122 0.22815 0.23838 0.24673 0.26040 0.28543 0.29234 0.29793 0.30342 0.33167 0.35534 0.35827 0.40150 0.47935 0.49680 0.50093 0.52919 0.53803 0.58601 0.58771 0.59794 0.63789 0.64228 0.88907 0.94762 0.95253 0.96620 0.96713 0.98444 1.01419 1.01970 1.02240 1.02406 1.08430 1.09013 1.09466 1.09623 1.11083 1.21199 1.24073 1.26878 1.28121 1.29380 1.29897 1.29994 1.31941 1.34454 1.34962 1.38316 1.39146 1.41097 1.41812 1.43964 1.55081 1.59421 1.59857 1.62195 1.62656 1.68869 1.74728 1.75643 1.77876 1.80535 2.01832 2.02476 2.02635 2.03162 2.04479 2.26611 2.30017 2.30298 2.34715 2.34832 2.56104 2.56773 2.57255 2.57939 2.58915 2.69536 2.70053 2.73741 2.76394 2.76837 3.07335 3.08032 3.09720 3.10659 3.11146 3.11727 3.13006 3.15025 3.16183 3.17938 3.28986 3.29721 3.31144 3.32505 3.34132 3.64467 3.67495 3.70236 3.72233 3.73760 3.88288 3.89426 3.89849 3.91084 3.91490 4.97835 4.98798 4.98961 4.99237 5.00311 5.37814 5.38876 5.38941 5.40601 5.40869 5.65052 5.65555 5.65654 5.65951 5.67013 49.85820 49.86414 49.90724 49.90768 49.92443 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.753391 0.435300 0.317526 0.318392 -0.759095 0.442171 -0.754583 0.317060 0.319503 0.436280 -0.753462 0.434771 -0.757233 0.318280 0.438481 -0.00000 0.5442 -0.5364 1.7707 1.9286 -33.0611 -35.1850 -27.9144 -0.5457 5.2830 3.8560 -1.0076 -3.1315 4.1391 -0.5457 5.2830 3.8560 16.3037 -10.5907 2.2938 1.6712 -3.1202 19.1569 -6.5094 3.5653 -3.5435 21.9045 -545.8575 -583.9364 -36.0870 -2.4476 41.4137 -6.9964 62.2824 6.8349 3.3448 -205.2012 -83.3378 -75.2212 -25.5234 5.0682 1.4759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953593 RMSD=7.864e-10 PG=C01 [X(H10O5)] 0 -0.2574891642 0.7236678432 2.1952253586 0 -0.6834775208 -0.0734999743 1.8009369991 0 0.365729535 0.3813246689 2.847764481 0 -2.4061311098 -1.3647998506 1.0661559757 0 -0.6956000067 -1.5578238342 -1.5689268864 0 0.0233890259 -0.8979079433 -1.7099766556 0 1.2291987391 0.3584524851 -1.9475364938 0 2.1136482473 -0.0274813815 -1.9366321159 0 -0.2992227489 -2.4140103898 -1.7713663729 0 1.2007873866 0.9638176272 -1.1694342979 0 -1.4468420219 -1.4701578699 1.063382144 0 -1.1925407993 -1.5080547687 0.1113626727 0 1.0945957084 2.0414801359 0.2105897394 0 0.5638690002 2.8161516705 -0.0118273868 0 0.5973324242 1.5827241864 0.9280476722 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2575,.7237,2.1952;-.6835,-.0735,1.8009;.3657,.3813,2.8478;-2.4061,-1.3648,1.0662;-.6956,-1.5578,-1.5689;.0234,-.8979,-1.71;1.2292,.3585,-1.9475;2.1136,-.0275,-1.9366;-.2992,-2.414,-1.7714;1.2008,.9638,-1.1694;-1.4468,-1.4702,1.0634;-1.1925,-1.5081,.1114;1.0946,2.0415,.2106;.5639,2.8162,-.0118;.5973,1.5827,.928; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF8 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 202.8000135843 15 15 15 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) -0.0095814502 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986106 0.000000 0.965095 1.550338 0.000000 3.202055 2.274839 3.729114 0.000000 4.423346 3.682302 4.939016 3.147513 0.000000 4.237806 3.675027 4.746223 3.718530 0.986068 0.000000 4.416571 4.230363 4.872475 5.026685 2.742318 1.757513 0.000000 4.822734 4.668560 5.110068 5.588700 3.220098 2.275566 0.965047 0.000000 5.057728 4.288006 5.439892 3.686657 0.964962 1.551262 3.170750 3.397761 0.000000 3.674939 3.667368 4.144214 4.840474 3.180339 2.268144 0.986264 1.550671 3.744606 0.000000 2.740164 1.754242 3.146017 0.965061 2.738814 3.190700 4.423872 4.874268 3.200576 4.233160 0.000000 3.193335 2.274149 3.672309 1.550791 1.752940 2.273333 3.686155 4.161402 2.272321 3.671323 0.986127 0.000000 2.739259 3.188086 3.200321 4.958813 4.396188 3.670976 2.740111 3.151132 5.071713 1.754166 4.417891 4.223747 0.000000 3.150270 3.632090 3.760972 5.240544 4.810663 4.119474 3.198424 3.767352 5.585293 2.275271 4.855047 4.668931 0.965016 0.000000 1.753407 2.268367 2.276469 4.210435 4.215400 3.666350 3.188586 3.619166 4.905562 2.268619 3.676555 3.663814 0.986141 1.551073 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9721,-1.2304,.125;-1.0616,-1.6083,.1004;-2.3095,-1.4396,1.0047;.6841,-2.7779,-.7711;2.3036,-.1421,-.1909;1.8009,.6922,-.0374;.8548,2.1629,.1384;.9401,2.504,1.0371;2.9595,-.1784,.5159;-.0983,1.9297,.0389;.5693,-2.2504,.0289;1.2043,-1.5013,-.0607;-1.7805,1.4847,-.1831;-2.0592,1.6761,-1.087;-1.8604,.5064,-.0878; 2.0247428 2.0212884 1.0357534 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= 285 RedAO= T EigKep= 4.65D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.399310772394 -382.408819414462 -0.009508642068 -382.408862378073 -0.000042963611 -382.408870967878 -0.000008589806 -382.408875941811 -0.000004973932 -382.408875976580 -0.000000034770 -382.408875976655 -0.000000000075 -382.408875976708 -0.000000000052 -382.408875977 8 3.810429871467e+02 -1.310315373478e+03 3.440657764815e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 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. PT391.700S Sat Apr 22 02:01:29 2023 -19.12250 -19.12249 -19.12236 -19.12233 -19.12231 -1.02213 -1.01292 -1.01283 -0.99737 -0.99731 -0.53249 -0.53003 -0.52947 -0.52912 -0.52775 -0.42962 -0.42615 -0.39448 -0.39090 -0.37257 -0.32658 -0.32463 -0.32304 -0.32273 -0.31985 0.01072 0.04914 0.04981 0.08355 0.08883 0.10984 0.12499 0.13176 0.13343 0.14574 0.15302 0.16540 0.16980 0.18236 0.19288 0.19713 0.21503 0.21855 0.22561 0.23598 0.24508 0.25762 0.28208 0.29034 0.29342 0.29778 0.32306 0.34478 0.34920 0.38623 0.44806 0.48082 0.48413 0.50798 0.51768 0.53976 0.55841 0.56150 0.57235 0.58104 0.59080 0.60746 0.62348 0.64784 0.65720 0.70028 0.70596 0.71583 0.75202 0.78347 0.79426 0.79741 0.80513 0.81616 0.83944 0.84190 0.85462 0.86120 0.86961 0.87265 0.92038 0.94086 0.94295 0.94846 0.95851 0.99140 1.01972 1.03106 1.03154 1.03592 1.05873 1.06800 1.07511 1.09003 1.10312 1.13851 1.13976 1.14416 1.15734 1.15874 1.18358 1.20205 1.21142 1.23012 1.24497 1.27496 1.28622 1.31737 1.31907 1.33249 1.35941 1.39270 1.48951 1.51339 1.52514 1.53584 1.56097 1.56509 1.57152 1.57674 1.59849 1.60840 1.62492 1.64464 1.75531 1.82456 1.84132 1.84980 1.89757 1.91665 2.19204 2.19217 2.23110 2.23725 2.23864 2.66764 2.68503 2.69207 2.74813 2.75516 2.76578 2.79658 2.81456 2.82280 2.87237 3.05880 3.09602 3.12015 3.13001 3.14016 3.15191 3.17167 3.20403 3.25754 3.27327 3.28019 3.30996 3.31977 3.37453 3.37749 3.40125 3.42902 3.43691 3.45821 3.46094 3.49145 3.50077 3.56050 3.57139 3.60158 3.77228 3.77990 3.78647 3.79090 3.84815 3.99701 4.01081 4.01865 4.02554 4.03472 4.11390 4.16050 4.20176 4.23329 4.26992 4.28539 4.29663 4.29937 4.30366 4.35195 4.61702 4.62255 4.63433 4.65636 4.65969 4.82137 4.82497 4.84603 4.84866 4.87159 5.04459 5.06173 5.08442 5.09298 5.10923 5.12697 5.12715 5.13671 5.14357 5.16509 5.26355 5.27637 5.27857 5.27994 5.28833 5.35635 5.36110 5.36759 5.41837 5.42030 5.44241 5.45349 5.45449 5.46522 5.46678 5.57686 5.57753 5.57880 5.58005 5.58542 5.64137 5.66990 5.67107 5.69228 5.69455 5.77296 5.78512 5.78914 5.90628 5.91010 6.90242 6.91542 6.97538 6.98574 6.99107 6.99313 6.99845 7.04510 7.05039 7.09584 14.38418 14.38546 14.38782 14.38940 14.39268 14.39842 14.40211 14.40446 14.40757 14.40960 14.42879 14.43385 14.43970 14.44120 14.45415 14.65627 14.65722 14.65925 14.66784 14.67078 15.05988 15.06101 15.06292 15.06424 15.06604 49.99724 50.00151 50.00643 50.00798 50.01058 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.801793 0.503318 0.298409 0.299279 -0.799898 0.503705 -0.798451 0.296576 0.296112 0.503002 -0.803636 0.504155 -0.804791 0.298831 0.505184 -0.00000 0.5170 -0.5100 1.6768 1.8273 -32.6924 -34.7306 -27.7749 -0.5176 5.0509 3.7015 -0.9597 -2.9980 3.9577 -0.5176 5.0509 3.7015 15.7355 -10.2027 2.1937 1.6236 -2.9920 18.4768 -6.3304 3.4510 -3.4786 21.2228 -543.0999 -579.9826 -35.6439 -2.2757 40.0242 -6.7662 60.4335 6.5435 3.1798 -203.6416 -82.5285 -74.5711 -24.8220 4.8678 1.4285 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.408876 RMSD=9.803e-09 Dipole=0.3507742,-0.5942329,0.2016927 Quadrupole=2.4370321,1.6959089,-4.132941,-3.2773648,-1.4866054,1.7296248 PG=C01 [X(H10O5)] 0 -0.2574891642 0.7236678432 2.1952253586 0 -0.6834775208 -0.0734999743 1.8009369991 0 0.365729535 0.3813246689 2.847764481 0 -2.4061311098 -1.3647998506 1.0661559757 0 -0.6956000067 -1.5578238342 -1.5689268864 0 0.0233890259 -0.8979079433 -1.7099766556 0 1.2291987391 0.3584524851 -1.9475364938 0 2.1136482473 -0.0274813815 -1.9366321159 0 -0.2992227489 -2.4140103898 -1.7713663729 0 1.2007873866 0.9638176272 -1.1694342979 0 -1.4468420219 -1.4701578699 1.063382144 0 -1.1925407993 -1.5080547687 0.1113626727 0 1.0945957084 2.0414801359 0.2105897394 0 0.5638690002 2.8161516705 -0.0118273868 0 0.5973324242 1.5827241864 0.9280476722