Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF124 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6164,-.9293,2.0833;.1833,-.0595,1.9662;1.5348,-.766,1.7849;-2.1568,-1.7153,.0057;1.6653,-.4537,-1.2219;-.065,-1.785,.8541;3.1358,-.2003,1.1229;2.7758,.6176,.7163;-.4104,1.5478,1.4441;-1.1407,1.4703,.768;3.3156,-.7832,.379;-.7128,2.1861,2.0976;1.0539,-.923,-1.798;.5012,-1.4452,-1.1779;-3.0575,-1.33,-.0326;-3.3611,-1.3429,.8802;-.4763,-2.2166,.055;-.3173,-3.1611,.1526;-2.2492,1.2828,-.4106;-1.6852,1.2333,-1.214;-2.5836,.3694,-.2866;-.6015,1.0923,-2.5814;-1.1452,.7291,-3.2871;-.0024,.3558,-2.3233;1.934,2.0623,.123;1.0802,1.9496,.5935;1.7226,1.8869,-.7992; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211448/Gau-10956.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211448/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #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 9Agua-solo CONF124 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 3 4 4 5 6 7 7 8 9 9 9 10 13 13 14 15 15 17 19 19 20 22 22 25 25 2 3 6 9 7 15 17 13 17 8 11 25 10 12 26 19 14 24 17 16 21 18 20 21 22 23 24 26 27 0.9787 0.9793 1.6455 1.7912 1.8225 0.9804 1.7544 0.9622 0.9969 0.9818 0.962 1.7742 0.9982 0.9622 1.7627 1.6288 0.9812 1.7398 1.7523 0.9621 1.7825 0.9627 0.9828 0.9806 1.7505 0.962 0.9838 0.9813 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 3 3 8 2 2 2 10 10 12 5 5 14 4 4 16 4 4 4 6 6 14 10 10 20 20 20 23 8 8 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 6 6 8 11 11 10 12 26 12 26 26 14 24 24 16 21 21 6 14 18 14 18 18 20 21 21 23 24 24 26 27 27 103.3201 100.9229 104.323 94.9864 104.8924 104.6529 111.7274 120.0982 93.7225 106.3568 108.0257 116.2498 103.8345 102.0078 103.8902 104.3318 97.8105 103.4073 107.0971 112.8778 116.1913 98.2357 105.982 114.2716 101.9276 104.3472 104.6043 104.6907 103.4357 104.716 99.151 106.0433 104.329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 15 1 7 9 13 19 15 13 9 1 1 15 1 7 9 13 19 15 13 9 2 3 4 6 8 10 14 20 21 24 26 2 3 4 6 8 10 14 20 21 24 26 9 7 17 17 25 19 17 22 19 22 25 9 7 17 17 25 19 17 22 19 22 25 4 13 9 5 1 5 3 1 1 4 3 4 13 9 5 1 5 3 1 1 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.9698 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 176.5138 174.1302 175.5756 172.5497 175.512 174.6908 176.2624 175.7611 178.9415 173.693 191.7207 170.9502 182.987 183.9054 177.7055 180.1195 175.6718 180.1881 178.2551 177.7879 177.8708 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 6 6 3 3 3 6 6 6 2 2 2 3 3 3 3 3 11 11 2 2 12 12 26 26 2 2 10 10 12 12 5 5 5 24 24 24 5 5 14 14 16 16 16 21 21 21 4 4 16 16 10 10 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 19 19 19 19 7 7 7 7 9 9 9 9 9 9 17 17 17 17 17 17 25 25 25 25 19 19 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 17 17 17 17 17 17 19 19 19 19 22 22 22 22 8 11 8 11 10 12 26 10 12 26 4 14 18 4 14 18 26 27 26 27 20 21 20 21 20 21 8 27 8 27 8 27 4 6 18 4 6 18 20 23 20 23 6 14 18 6 14 18 10 20 10 20 23 24 23 24 -15.4234 -121.1886 87.9067 -17.8586 118.8328 -112.7956 9.4228 13.151 141.5226 -96.259 -40.0959 75.6505 -166.2206 -146.2903 -30.544 87.585 11.3064 -95.8615 116.9962 9.8283 -86.2736 21.8116 139.7841 -112.1307 13.9645 122.0497 -7.1397 100.8412 -120.6202 -12.6393 118.4915 -133.5276 117.3081 5.9067 -105.3089 12.4396 -98.9618 149.8226 -80.6676 169.9578 26.7423 -82.6323 -41.2751 -146.9924 77.5221 63.6773 -42.0401 -177.5255 -49.5313 56.0347 56.8768 162.4429 164.0972 54.8336 56.4746 -52.789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 605.3441165007 27 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= 306 RedAO= T EigKep= 2.16D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 72 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00140 0.00274 0.00331 0.00378 0.00471 0.00493 0.00596 0.00700 0.00817 0.01034 0.01229 0.01333 0.01426 0.01557 0.01647 0.01724 0.01930 0.02126 0.02622 0.02772 0.03122 0.03441 0.03578 0.03875 0.04053 0.04327 0.04400 0.04706 0.04956 0.05147 0.05310 0.05622 0.05837 0.05859 0.06017 0.06300 0.06414 0.06672 0.06862 0.06927 0.07053 0.07143 0.07225 0.07500 0.07801 0.08110 0.08407 0.08538 0.09150 0.09407 0.09790 0.10662 0.11025 0.12962 0.14205 0.46051 0.46527 0.47498 0.48691 0.49354 0.49534 0.50381 0.51010 0.51320 0.52210 0.53751 0.54909 0.55124 0.55186 0.55456 0.56094 0.57972 0.70024 0.90072 -7.00957978e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 1.85174 1.85410 3.22235 3.42762 3.45694 1.85857 3.34521 1.82419 1.87727 1.86415 1.82393 3.35374 1.87124 1.82288 3.53054 3.27306 1.86000 3.29455 3.34575 1.82373 3.41426 1.82437 1.85091 1.85506 3.44987 1.82345 1.86668 1.84747 1.85097 1.81619 1.83308 1.77819 1.62378 1.88797 1.83307 1.91435 2.19995 1.54988 1.86219 1.67984 2.18406 1.83280 1.88898 1.85430 1.83465 1.73196 1.91935 1.91301 1.83243 2.02026 1.82111 1.85286 2.01362 1.75994 1.83911 1.83194 2.10715 1.88868 1.85501 1.75310 1.77736 1.80752 3.11020 3.07457 3.07489 3.06645 3.00467 2.97515 3.12535 3.01698 3.07615 3.07107 3.03393 3.28616 3.00290 3.25290 3.20473 3.10391 3.20151 3.04136 3.18587 3.12341 3.06580 2.91648 -0.23620 -2.08437 1.63767 -0.21051 1.78300 -2.21072 0.11901 -0.04439 2.24507 -1.70839 -0.42581 1.50099 -2.65031 -2.30237 -0.37557 1.75631 0.29581 -1.55019 2.18873 0.34273 -1.26110 0.62066 2.54367 -1.85776 0.29171 2.17346 -0.12754 1.66641 -2.03992 -0.24597 2.24484 -2.24439 2.83656 0.83784 -1.19913 0.84871 -1.15001 3.09621 -2.29382 1.69002 -0.34929 -2.64863 -1.08309 -3.00870 1.03622 0.89201 -1.03360 3.01132 -0.88701 0.94500 1.02179 2.85380 -2.57093 1.55024 1.83142 -0.33059 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00027 0.00032 -0.00004 -0.00001 0.00013 0.00000 -0.00004 0.00001 0.00000 -0.00003 -0.00000 -0.00000 -0.00013 0.00000 0.00000 -0.00020 -0.00004 0.00000 -0.00004 0.00000 0.00003 -0.00000 -0.00038 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00018 -0.00051 0.00009 0.00019 -0.00003 -0.00019 -0.00000 0.00011 -0.00002 0.00001 0.00008 0.00008 0.00010 -0.00011 -0.00002 0.00002 0.00062 -0.00023 -0.00039 -0.00000 0.00057 0.00002 0.00009 -0.00026 -0.00001 -0.00003 -0.00019 -0.00011 -0.00004 0.00014 -0.00046 -0.00003 -0.00010 -0.00045 -0.00006 -0.00011 0.00011 0.00010 0.00022 0.00039 0.00011 0.00015 -0.00018 -0.00002 -0.00006 -0.00026 -0.00007 0.00022 0.00009 -0.00014 -0.00010 -0.00025 0.00008 0.00009 0.00059 0.00060 0.00058 0.00060 -0.00007 -0.00038 -0.00013 0.00045 0.00014 0.00039 -0.00028 -0.00054 -0.00017 -0.00013 -0.00040 -0.00002 -0.00065 -0.00057 -0.00041 -0.00033 -0.00013 -0.00024 0.00005 -0.00006 -0.00001 -0.00012 0.00041 -0.00006 0.00060 0.00013 0.00055 0.00007 0.00068 0.00086 0.00034 0.00052 0.00070 0.00018 -0.00072 -0.00038 -0.00061 -0.00027 -0.00062 -0.00103 -0.00086 0.00004 -0.00036 -0.00019 -0.00009 -0.00039 0.00009 -0.00021 0.00004 0.00039 0.00006 0.00042 -0.00000 -0.00002 -0.00004 0.00009 0.00034 -0.00000 0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00013 -0.00002 -0.00000 -0.00010 0.00018 0.00004 -0.00002 -0.00043 -0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00022 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00010 -0.00015 -0.00016 0.00022 0.00001 -0.00015 0.00002 -0.00004 0.00004 0.00015 -0.00001 -0.00002 -0.00003 0.00016 0.00000 0.00010 0.00006 0.00007 -0.00006 -0.00002 -0.00007 0.00003 0.00005 0.00009 -0.00006 -0.00001 -0.00005 -0.00012 0.00003 -0.00005 0.00014 0.00003 0.00022 0.00016 -0.00001 0.00006 0.00016 -0.00002 -0.00004 -0.00016 0.00002 0.00001 0.00011 -0.00006 -0.00001 0.00014 0.00007 0.00001 0.00019 0.00006 0.00007 -0.00006 -0.00009 0.00001 0.00015 0.00016 0.00003 0.00005 0.00004 -0.00002 -0.00010 0.00020 0.00013 0.00005 -0.00004 -0.00011 -0.00005 0.00003 -0.00004 0.00002 0.00005 -0.00001 0.00027 0.00021 -0.00010 -0.00010 -0.00010 -0.00010 -0.00013 -0.00012 -0.00009 0.00006 0.00007 0.00022 -0.00009 0.00006 -0.00004 -0.00007 -0.00007 -0.00006 -0.00009 -0.00009 -0.00002 0.00008 0.00001 0.00010 -0.00023 -0.00013 -0.00011 -0.00012 -0.00002 -0.00000 0.00018 0.00026 0.00025 0.00032 -0.00013 -0.00004 -0.00006 0.00002 -0.00002 -0.00002 0.00023 0.00040 0.00031 -0.00001 0.00014 0.00000 -0.00003 0.00002 -0.00000 -0.00016 -0.00002 -0.00000 -0.00022 0.00018 0.00004 -0.00022 -0.00047 0.00000 -0.00007 0.00000 0.00002 0.00000 -0.00015 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00008 -0.00066 -0.00008 0.00041 -0.00002 -0.00034 0.00002 0.00007 0.00002 0.00016 0.00007 0.00006 0.00007 0.00005 -0.00002 0.00012 0.00068 -0.00015 -0.00045 -0.00002 0.00050 0.00004 0.00013 -0.00017 -0.00007 -0.00004 -0.00023 -0.00022 -0.00001 0.00009 -0.00033 -0.00000 0.00012 -0.00029 -0.00007 -0.00005 0.00027 0.00008 0.00018 0.00023 0.00014 0.00016 -0.00006 -0.00007 -0.00007 -0.00012 -0.00001 0.00023 0.00028 -0.00007 -0.00003 -0.00032 -0.00001 0.00010 0.00073 0.00076 0.00062 0.00064 -0.00003 -0.00040 -0.00023 0.00065 0.00027 0.00044 -0.00031 -0.00065 -0.00022 -0.00009 -0.00044 -0.00000 -0.00060 -0.00057 -0.00015 -0.00012 -0.00023 -0.00033 -0.00005 -0.00016 -0.00014 -0.00024 0.00032 0.00000 0.00067 0.00035 0.00046 0.00014 0.00064 0.00079 0.00027 0.00046 0.00061 0.00009 -0.00074 -0.00030 -0.00060 -0.00017 -0.00085 -0.00116 -0.00097 -0.00008 -0.00039 -0.00020 0.00009 -0.00013 0.00034 0.00011 -0.00009 0.00035 0.00000 0.00044 1.85172 1.85407 3.22257 3.42803 3.45724 1.85856 3.34535 1.82419 1.87724 1.86417 1.82393 3.35357 1.87121 1.82288 3.53031 3.27324 1.86004 3.29434 3.34529 1.82373 3.41419 1.82438 1.85093 1.85507 3.44972 1.82346 1.86670 1.84749 1.85098 1.81617 1.83316 1.77754 1.62371 1.88838 1.83305 1.91401 2.19997 1.54996 1.86221 1.68001 2.18412 1.83286 1.88905 1.85435 1.83463 1.73209 1.92002 1.91285 1.83198 2.02024 1.82161 1.85291 2.01375 1.75977 1.83904 1.83190 2.10692 1.88846 1.85500 1.75318 1.77704 1.80751 3.11032 3.07428 3.07483 3.06641 3.00495 2.97523 3.12553 3.01721 3.07629 3.07123 3.03387 3.28609 3.00283 3.25278 3.20473 3.10414 3.20179 3.04129 3.18584 3.12310 3.06579 2.91658 -0.23547 -2.08361 1.63828 -0.20986 1.78298 -2.21112 0.11877 -0.04375 2.24534 -1.70796 -0.42612 1.50034 -2.65053 -2.30247 -0.37601 1.75631 0.29521 -1.55076 2.18858 0.34261 -1.26132 0.62032 2.54362 -1.85791 0.29157 2.17322 -0.12722 1.66641 -2.03925 -0.24561 2.24530 -2.24425 2.83720 0.83863 -1.19885 0.84917 -1.14940 3.09630 -2.29456 1.68971 -0.34989 -2.64880 -1.08395 -3.00986 1.03525 0.89193 -1.03399 3.01112 -0.88692 0.94486 1.02213 2.85391 -2.57102 1.55059 1.83143 -0.33015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001756 0.000468 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.504862e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 3 4 4 5 6 7 7 8 9 9 9 10 13 13 14 15 15 17 19 19 20 22 22 25 25 2 3 6 9 7 15 17 13 17 8 11 25 10 12 26 19 14 24 17 16 21 18 20 21 22 23 24 26 27 0.9799 0.9811 1.7052 1.8138 1.8293 0.9835 1.7702 0.9653 0.9934 0.9865 0.9652 1.7747 0.9902 0.9646 1.8683 1.732 0.9843 1.7434 1.7705 0.9651 1.8067 0.9654 0.9795 0.9817 1.8256 0.9649 0.9878 0.9776 0.9795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 3 3 8 2 2 2 10 10 12 5 5 14 4 4 16 4 4 4 6 6 14 10 10 20 20 20 23 8 8 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 6 6 8 11 11 10 12 26 12 26 26 14 24 24 16 21 21 6 14 18 14 18 18 20 21 21 23 24 24 26 27 27 104.06 105.0279 101.883 93.036 108.1728 105.027 109.6843 126.0479 88.8018 106.6958 96.2479 125.1372 105.0116 108.2306 106.2435 105.1178 99.2341 109.9705 109.6073 104.9908 115.7523 104.342 106.1612 115.3717 100.8372 105.373 104.9627 120.7308 108.2133 106.2842 100.445 101.8353 103.5631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 15 1 7 9 13 19 15 13 9 1 1 15 1 7 9 13 19 15 13 2 3 4 6 8 10 14 20 21 24 26 2 3 4 6 8 10 14 20 21 24 9 7 17 17 25 19 17 22 19 22 25 9 7 17 17 25 19 17 22 19 22 4 13 9 5 1 5 3 1 1 4 3 4 13 9 5 1 5 3 1 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.2013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.1597 176.1783 175.6948 172.1551 170.4637 179.0691 172.8603 176.2505 175.9596 173.8316 188.283 172.0534 186.3773 183.6176 177.841 183.4332 174.2571 182.5368 178.9585 175.6577 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 6 6 3 3 3 6 6 6 2 2 2 3 3 3 3 3 11 11 2 2 12 12 26 26 2 2 10 10 12 12 5 5 5 24 24 24 5 5 14 14 16 16 16 21 21 21 4 4 16 16 10 10 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 19 19 19 7 7 7 7 9 9 9 9 9 9 17 17 17 17 17 17 25 25 25 25 19 19 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 17 17 17 17 17 17 19 19 19 19 22 22 22 8 11 8 11 10 12 26 10 12 26 4 14 18 4 14 18 26 27 26 27 20 21 20 21 20 21 8 27 8 27 8 27 4 6 18 4 6 18 20 23 20 23 6 14 18 6 14 18 10 20 10 20 23 24 23 -13.5331 -119.4256 93.8313 -12.0611 102.1586 -126.6649 6.8185 -2.5436 128.6329 -97.8837 -24.3969 86.0006 -151.8513 -131.9162 -21.5187 100.6294 16.9485 -88.8193 125.4048 19.637 -72.2556 35.561 145.7417 -106.4417 16.7138 124.5303 -7.3076 95.4784 -116.8787 -14.0928 128.62 -128.594 162.523 48.005 -68.7048 48.6276 -65.8905 177.3997 -131.4264 96.8307 -20.0126 -151.7554 -62.0567 -172.3858 59.3711 51.1081 -59.2209 172.5359 -50.8219 54.1443 58.5445 163.5107 -147.3036 88.8222 104.9329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0257578404 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6164,-.9293,2.0833;.1833,-.0595,1.9662;1.5348,-.766,1.7849;-2.1568,-1.7153,.0057;1.6653,-.4537,-1.2219;-.065,-1.785,.8541;3.1358,-.2003,1.1229;2.7758,.6176,.7163;-.4104,1.5478,1.4441;-1.1407,1.4703,.768;3.3156,-.7832,.379;-.7128,2.1861,2.0976;1.0539,-.923,-1.798;.5012,-1.4452,-1.1779;-3.0576,-1.33,-.0326;-3.3611,-1.3429,.8802;-.4763,-2.2166,.055;-.3173,-3.1611,.1526;-2.2492,1.2828,-.4106;-1.6852,1.2333,-1.214;-2.5836,.3694,-.2866;-.6015,1.0923,-2.5814;-1.1452,.7291,-3.2871;-.0024,.3558,-2.3233;1.934,2.0623,.123;1.0802,1.9496,.5934;1.7226,1.8869,-.7992; 0.000000 0.978701 0.000000 0.979324 1.535765 0.000000 3.553152 3.472861 4.206465 0.000000 3.500158 3.537774 3.025864 4.207987 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4.636812 3.495623 0.981328 0.000000 4.178997 3.715616 3.708287 5.354806 2.379194 4.405943 3.169938 2.239906 3.114100 3.290627 3.324951 3.796386 3.056205 3.569137 5.812647 6.252757 4.733291 5.527217 4.036260 3.494609 4.594500 3.034674 3.969142 2.764543 0.962209 1.535002 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.5865695 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= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.35D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 27 MxSgA2= 27. 1 4.40143991e-01 -1.06879467e+00 7.63892463e-01 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000231701 -0.001462385 0.002290798 -0.001010080 0.002515638 -0.000216301 0.002062588 0.000280829 0.000005092 0.003293684 -0.001518528 -0.000178470 0.003134676 0.002164365 0.001781891 -0.000029288 -0.000414002 0.000308261 0.000406245 -0.001177988 0.002804571 -0.000902476 0.002467682 -0.001012212 0.001557811 -0.000912493 0.000528997 -0.000170479 0.000414365 0.000462662 0.001747685 -0.002654976 -0.001814789 -0.000630936 0.001778727 0.002026307 0.000144237 0.000364142 -0.003113660 -0.001722929 -0.001867190 0.001586174 -0.002217738 0.001014142 -0.002047002 -0.002111323 -0.000367829 0.002952096 -0.001033444 0.000504817 -0.001372600 0.000101382 -0.002735328 -0.000018210 -0.001957461 0.001848426 -0.000158792 0.000734265 0.000227110 -0.001372193 -0.001044795 -0.001503530 -0.000071552 0.000088214 0.003090166 0.000380798 -0.001688577 -0.000652816 -0.002956844 0.001576113 -0.001634242 0.000412925 0.002550415 0.000520001 0.001062775 -0.002509631 -0.000323529 0.001577291 -0.000136456 0.000034426 -0.003848014 0.003848014 0.001638320 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.328630989798 -688.328631715292 -0.000000725495 -688.328631716174 -0.000000000881 -688.328631723544 -0.000000007370 -688.328631723746 -0.000000000202 -688.328631723780 -0.000000000034 -688.328631724 6 6.859603759203e+02 -2.837201399965e+03 8.578467631488e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT32628S Fri Sep 30 08:13:43 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.790836 0.383555 0.412959 0.418380 0.288105 0.449042 -0.698383 0.385131 -0.792665 0.436860 0.300663 0.340103 -0.674280 0.398097 -0.734961 0.312795 -0.784536 0.339610 -0.816518 0.416315 0.414522 -0.765161 0.321488 0.421192 -0.706110 0.413687 0.310946 -0.00000 -19.13013 -19.12836 -19.12635 -19.12538 -19.12236 -19.12121 -19.11426 -19.11390 -19.11223 -1.02841 -1.02054 -1.01875 -1.01382 -1.00966 -1.00403 -0.99936 -0.99421 -0.98981 -0.54060 -0.53885 -0.53805 -0.53368 -0.53094 -0.52846 -0.52506 -0.52205 -0.51957 -0.44086 -0.42714 -0.41965 -0.41015 -0.40015 -0.39579 -0.38708 -0.38350 -0.36816 -0.32831 -0.32794 -0.32708 -0.32469 -0.32262 -0.32116 -0.31713 -0.31513 -0.31392 0.00082 0.03615 0.04454 0.05087 0.07384 0.08243 0.09512 0.09993 0.10576 0.12193 0.12453 0.13553 0.13652 0.14039 0.14574 0.14938 0.15531 0.17118 0.17457 0.17980 0.18656 0.19374 0.20697 0.21107 0.21250 0.21825 0.22407 0.23012 0.23453 0.24265 0.24527 0.25085 0.25969 0.26387 0.26822 0.27196 0.27800 0.27973 0.28652 0.29031 0.29455 0.29996 0.30334 0.30914 0.32369 0.32513 0.35880 0.40425 0.43993 0.45153 0.46090 0.46840 0.49470 0.50443 0.51531 0.52821 0.53406 0.54329 0.55359 0.57059 0.57797 0.58188 0.59073 0.60781 0.61704 0.62077 0.62882 0.63752 0.65205 0.66093 0.67504 0.68180 0.94509 0.94737 0.96066 0.96534 0.97640 0.99287 0.99510 1.00047 1.01010 1.01721 1.02763 1.03456 1.04163 1.04916 1.05825 1.07297 1.07492 1.07795 1.08762 1.09386 1.09857 1.11137 1.11373 1.12564 1.12822 1.14349 1.14695 1.21610 1.24582 1.25494 1.26049 1.27190 1.29267 1.30053 1.30468 1.31360 1.33045 1.33566 1.34537 1.34834 1.36171 1.39176 1.39939 1.41451 1.41911 1.43846 1.45309 1.46196 1.47376 1.48061 1.50525 1.51505 1.55014 1.56150 1.57801 1.59299 1.60079 1.63356 1.64155 1.64976 1.68462 1.68772 1.71314 1.71705 1.72709 1.74856 1.76794 1.77754 1.80279 1.80520 1.81879 1.83984 2.01627 2.03374 2.04455 2.04655 2.05905 2.07581 2.19551 2.23834 2.28438 2.30038 2.32762 2.35571 2.35907 2.37068 2.39182 2.41024 2.43288 2.46857 2.54040 2.55559 2.57879 2.59322 2.61792 2.66442 2.69625 2.70182 2.71060 2.72510 2.73927 2.74878 2.78210 2.78312 2.80580 2.83636 2.84333 2.86521 3.06309 3.07259 3.08323 3.08719 3.09479 3.10322 3.11005 3.11334 3.12203 3.13183 3.13962 3.15075 3.16089 3.16586 3.17228 3.18036 3.18805 3.19405 3.28509 3.30481 3.30694 3.31500 3.32713 3.33291 3.34859 3.36458 3.37992 3.67917 3.69746 3.70114 3.71612 3.72335 3.72878 3.74172 3.75692 3.77172 3.89795 3.90515 3.91026 3.92129 3.92336 3.93389 3.93700 3.94372 3.95689 5.00142 5.00643 5.01374 5.02114 5.02942 5.03647 5.04155 5.05648 5.06742 5.36167 5.38125 5.41140 5.42012 5.44351 5.45026 5.46848 5.47668 5.50385 5.66001 5.66339 5.66788 5.67416 5.68170 5.68811 5.70060 5.74976 5.76769 49.88116 49.88953 49.91052 49.92478 49.92654 49.93236 49.93941 49.95026 49.97210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.775925 0.389534 0.389841 0.417242 0.300645 0.436000 -0.702388 0.389157 -0.775284 0.406479 0.302977 0.352991 -0.692280 0.399564 -0.745647 0.317494 -0.766018 0.337221 -0.773317 0.378588 0.409523 -0.773758 0.345905 0.423056 -0.746904 0.363557 0.391746 -0.00000 8.40903648e-01 -1.27719183e+00 1.15876790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1374 -3.2463 0.2945 3.8979 -80.2930 -53.9545 -55.9864 0.4138 -17.4556 -5.9976 -16.8817 9.4568 7.4249 0.4138 -17.4556 -5.9976 53.5004 -39.6094 44.7484 -2.2539 -20.8351 -21.3986 9.4326 34.6394 -31.9256 21.6923 -1470.0944 -750.3218 -662.7610 9.8141 -149.9744 -30.3936 -38.4390 -58.8956 2.4064 -374.6858 -305.3558 -230.6986 -42.0645 -50.6451 -4.0752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3286317 5.107E-9 1.117E-5 -7.5241383,4.2575801,3.2665582,-4.7706441,-15.4859206,-1.3569415 C01 [X(H18O9)] -0.2652089 -1.4636752 -0.3729404 0.000000200 0.000006759 0.000031559 -0.000013599 -0.000004792 -0.000006237 -0.000013662 -0.000003309 -0.000008999 0.000001963 -0.000005346 0.000001845 0.000001407 -0.000001948 0.000005281 0.000006763 0.000018927 0.000004736 0.000009551 -0.000017746 -0.000005887 -0.000013415 0.000008793 0.000012271 -0.000008492 0.000026441 -0.000019639 -0.000000259 -0.000015209 0.000008992 0.000006622 -0.000003045 0.000001411 0.000010003 0.000004699 -0.000001945 0.000005035 0.000000897 -0.000009845 -0.000017165 -0.000014576 0.000032215 -0.000003433 0.000014420 -0.000002134 -0.000003181 0.000000838 -0.000001158 0.000012178 -0.000009151 -0.000012881 -0.000006584 -0.000000292 0.000005774 0.000015661 0.000012355 -0.000008880 -0.000015172 -0.000002655 -0.000008101 -0.000003878 -0.000005508 -0.000003602 0.000023860 -0.000016423 -0.000004058 -0.000002268 0.000001790 -0.000004097 0.000003019 0.000004799 0.000000182 0.000012784 0.000007865 -0.000010980 -0.000006635 -0.000003130 0.000024219 -0.000001302 -0.000005453 -0.000020041 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.744,-.7811,2.1079;.2475,.0632,2.0794;1.5863,-.5779,1.6475;-2.1366,-1.7469,.0336;1.7523,-1.5036,-1.8496;-.038,-1.7923,.9794;3.0119,-.013,.6501;2.5434,.7997,.345;-.5693,1.655,1.781;-1.2329,1.558,1.0524;3.0735,-.5749,-.1322;-.9734,2.22,2.4504;.8046,-1.4732,-2.0307;.3779,-1.8235,-1.2158;-3.01,-1.3389,-.161;-3.5266,-1.453,.6462;-.4747,-2.3147,.256;-.3779,-3.2439,.4996;-2.1543,1.3034,-.3919;-1.4401,1.2605,-1.0608;-2.4945,.385,-.325;.0408,1.1441,-2.122;.0166,1.4484,-3.0374;.3257,.1988,-2.1518;1.5356,2.214,-.0207;.8647,2.1412,.6866;1.0572,1.9178,-.8225; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF124 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.744,-.7811,2.1079;.2475,.0632,2.0794;1.5863,-.5779,1.6475;-2.1366,-1.7469,.0336;1.7523,-1.5036,-1.8496;-.038,-1.7923,.9794;3.0119,-.013,.6501;2.5434,.7997,.345;-.5693,1.655,1.781;-1.2329,1.558,1.0524;3.0735,-.5749,-.1322;-.9734,2.22,2.4504;.8046,-1.4732,-2.0307;.3779,-1.8235,-1.2158;-3.01,-1.3389,-.161;-3.5266,-1.453,.6462;-.4747,-2.3147,.256;-.3779,-3.2439,.4996;-2.1543,1.3034,-.3919;-1.4401,1.2605,-1.0608;-2.4945,.385,-.325;.0408,1.1441,-2.122;.0166,1.4484,-3.0374;.3257,.1988,-2.1518;1.5356,2.214,-.0207;.8647,2.1412,.6866;1.0572,1.9178,-.8225; Optimization 9Agua-solo CONF124 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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/9H2O/9Agua-solo/water/CONF124/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 3 4 4 5 6 7 7 8 9 9 9 10 13 13 14 15 15 17 19 19 20 22 22 25 25 2 3 6 9 7 15 17 13 17 8 11 25 10 12 26 19 14 24 17 16 21 18 20 21 22 23 24 26 27 0.9799 0.9811 1.7052 1.8138 1.8293 0.9835 1.7702 0.9653 0.9934 0.9865 0.9652 1.7747 0.9902 0.9646 1.8683 1.732 0.9843 1.7434 1.7705 0.9651 1.8067 0.9654 0.9795 0.9817 1.8256 0.9649 0.9878 0.9776 0.9795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 3 3 8 2 2 2 10 10 12 5 5 14 4 4 16 4 4 4 6 6 14 10 10 20 20 20 23 8 8 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 6 6 8 11 11 10 12 26 12 26 26 14 24 24 16 21 21 6 14 18 14 18 18 20 21 21 23 24 24 26 27 27 104.06 105.0279 101.883 93.036 108.1728 105.027 109.6843 126.0479 88.8018 106.6958 96.2479 125.1372 105.0116 108.2306 106.2435 105.1178 99.2341 109.9705 109.6073 104.9908 115.7523 104.342 106.1612 115.3717 100.8372 105.373 104.9627 120.7308 108.2133 106.2842 100.445 101.8353 103.5631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 15 1 7 9 13 19 15 13 9 1 1 15 1 7 9 13 19 15 13 9 2 3 4 6 8 10 14 20 21 24 26 2 3 4 6 8 10 14 20 21 24 26 9 7 17 17 25 19 17 22 19 22 25 9 7 17 17 25 19 17 22 19 22 25 4 13 9 5 1 5 3 1 1 4 3 4 13 9 5 1 5 3 1 1 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.2013 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 176.1597 176.1783 175.6948 172.1551 170.4637 179.0691 172.8603 176.2505 175.9596 173.8316 188.283 172.0534 186.3773 183.6176 177.841 183.4332 174.2571 182.5368 178.9585 175.6577 167.1017 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 6 6 3 3 3 6 6 6 2 2 2 3 3 3 3 3 11 11 2 2 12 12 26 26 2 2 10 10 12 12 5 5 5 24 24 24 5 5 14 14 16 16 16 21 21 21 4 4 16 16 10 10 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 19 19 19 19 7 7 7 7 9 9 9 9 9 9 17 17 17 17 17 17 25 25 25 25 19 19 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 17 17 17 17 17 17 19 19 19 19 22 22 22 22 8 11 8 11 10 12 26 10 12 26 4 14 18 4 14 18 26 27 26 27 20 21 20 21 20 21 8 27 8 27 8 27 4 6 18 4 6 18 20 23 20 23 6 14 18 6 14 18 10 20 10 20 23 24 23 24 -13.5331 -119.4256 93.8313 -12.0611 102.1586 -126.6649 6.8185 -2.5436 128.6329 -97.8837 -24.3969 86.0006 -151.8513 -131.9162 -21.5187 100.6294 16.9485 -88.8193 125.4048 19.637 -72.2556 35.561 145.7417 -106.4417 16.7138 124.5303 -7.3076 95.4784 -116.8787 -14.0928 128.62 -128.594 162.523 48.005 -68.7048 48.6276 -65.8905 177.3997 -131.4264 96.8307 -20.0126 -151.7554 -62.0567 -172.3858 59.3711 51.1081 -59.2209 172.5359 -50.8219 54.1443 58.5445 163.5107 -147.3036 88.8222 104.9329 -18.9413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00081 0.00102 0.00166 0.00180 0.00233 0.00251 0.00312 0.00339 0.00361 0.00396 0.00453 0.00526 0.00547 0.00605 0.00652 0.00689 0.00825 0.00856 0.00864 0.00937 0.00981 0.01045 0.01093 0.01145 0.01199 0.01282 0.01284 0.01323 0.01351 0.01444 0.01483 0.01495 0.01539 0.01563 0.01668 0.01709 0.01779 0.01851 0.01976 0.02082 0.02109 0.02170 0.02341 0.03199 0.04016 0.04470 0.04523 0.04684 0.04900 0.06060 0.06236 0.06373 0.06634 0.07394 0.08685 0.38490 0.41570 0.42480 0.42654 0.44023 0.44245 0.44703 0.44922 0.45224 0.46267 0.47111 0.47667 0.52563 0.52590 0.52657 0.52715 0.52844 0.52870 0.71561 Angle between quadratic step and forces= 69.12 degrees. 1 2 3 0.00138995 0.00000130 0.00000000 0.00000096 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 1.85174 1.85410 3.22235 3.42762 3.45694 1.85857 3.34521 1.82419 1.87727 1.86415 1.82393 3.35374 1.87124 1.82288 3.53054 3.27306 1.86000 3.29455 3.34575 1.82373 3.41426 1.82437 1.85091 1.85506 3.44987 1.82345 1.86668 1.84747 1.85097 1.81619 1.83308 1.77819 1.62378 1.88797 1.83307 1.91435 2.19995 1.54988 1.86219 1.67984 2.18406 1.83280 1.88898 1.85430 1.83465 1.73196 1.91935 1.91301 1.83243 2.02026 1.82111 1.85286 2.01362 1.75994 1.83911 1.83194 2.10715 1.88868 1.85501 1.75310 1.77736 1.80752 3.11020 3.07457 3.07489 3.06645 3.00467 2.97515 3.12535 3.01698 3.07615 3.07107 3.03393 3.28616 3.00290 3.25290 3.20473 3.10391 3.20151 3.04136 3.18587 3.12341 3.06580 2.91648 -0.23620 -2.08437 1.63767 -0.21051 1.78300 -2.21072 0.11901 -0.04439 2.24507 -1.70839 -0.42581 1.50099 -2.65031 -2.30237 -0.37557 1.75631 0.29581 -1.55019 2.18873 0.34273 -1.26110 0.62066 2.54367 -1.85776 0.29171 2.17346 -0.12754 1.66641 -2.03992 -0.24597 2.24484 -2.24439 2.83656 0.83784 -1.19913 0.84871 -1.15001 3.09621 -2.29382 1.69002 -0.34929 -2.64863 -1.08309 -3.00870 1.03622 0.89201 -1.03360 3.01132 -0.88701 0.94500 1.02179 2.85380 -2.57093 1.55024 1.83142 -0.33059 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00024 0.00043 0.00037 -0.00000 0.00030 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00106 0.00021 0.00011 0.00008 -0.00121 0.00000 -0.00032 -0.00000 -0.00003 0.00003 0.00072 0.00000 -0.00003 0.00009 0.00003 -0.00004 -0.00038 -0.00214 -0.00009 0.00098 -0.00001 -0.00028 -0.00029 0.00063 0.00014 0.00073 -0.00071 -0.00003 -0.00007 0.00102 -0.00001 0.00060 0.00061 -0.00025 -0.00215 0.00023 0.00145 0.00008 0.00079 0.00029 0.00003 -0.00002 -0.00099 -0.00110 0.00011 -0.00034 -0.00053 0.00007 0.00071 0.00001 -0.00026 -0.00011 0.00057 -0.00019 0.00027 -0.00054 0.00004 -0.00029 0.00028 0.00030 0.00028 -0.00006 -0.00026 0.00064 0.00070 0.00039 0.00012 -0.00015 -0.00005 0.00016 0.00256 0.00248 0.00169 0.00161 -0.00071 -0.00084 -0.00163 0.00169 0.00156 0.00077 -0.00025 -0.00207 -0.00043 0.00057 -0.00124 0.00040 -0.00182 -0.00174 -0.00072 -0.00064 -0.00160 -0.00154 -0.00141 -0.00135 -0.00085 -0.00079 0.00122 0.00067 0.00151 0.00096 0.00099 0.00045 0.00246 0.00294 0.00144 0.00194 0.00243 0.00093 -0.00273 -0.00072 -0.00233 -0.00032 -0.00115 -0.00169 -0.00112 -0.00028 -0.00082 -0.00025 0.00066 0.00097 0.00109 0.00141 -0.00055 0.00107 -0.00057 0.00106 -0.00001 -0.00000 0.00024 0.00043 0.00037 -0.00000 0.00030 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00106 0.00021 0.00011 0.00008 -0.00121 0.00000 -0.00032 -0.00000 -0.00003 0.00003 0.00072 0.00000 -0.00003 0.00009 0.00003 -0.00004 -0.00038 -0.00214 -0.00009 0.00098 -0.00001 -0.00028 -0.00029 0.00063 0.00014 0.00073 -0.00071 -0.00003 -0.00007 0.00102 -0.00001 0.00060 0.00062 -0.00024 -0.00215 0.00023 0.00145 0.00007 0.00079 0.00029 0.00003 -0.00002 -0.00099 -0.00110 0.00011 -0.00034 -0.00053 0.00007 0.00071 0.00001 -0.00027 -0.00011 0.00057 -0.00019 0.00027 -0.00054 0.00004 -0.00029 0.00028 0.00030 0.00028 -0.00006 -0.00026 0.00064 0.00070 0.00039 0.00012 -0.00015 -0.00005 0.00016 0.00256 0.00248 0.00169 0.00161 -0.00071 -0.00084 -0.00163 0.00169 0.00156 0.00077 -0.00025 -0.00207 -0.00043 0.00057 -0.00124 0.00040 -0.00182 -0.00174 -0.00072 -0.00064 -0.00160 -0.00154 -0.00140 -0.00135 -0.00085 -0.00079 0.00122 0.00067 0.00151 0.00096 0.00099 0.00045 0.00246 0.00294 0.00144 0.00194 0.00243 0.00093 -0.00273 -0.00072 -0.00233 -0.00032 -0.00115 -0.00169 -0.00112 -0.00028 -0.00082 -0.00025 0.00066 0.00097 0.00109 0.00141 -0.00055 0.00107 -0.00057 0.00106 1.85174 1.85409 3.22259 3.42805 3.45730 1.85857 3.34551 1.82418 1.87728 1.86418 1.82393 3.35376 1.87121 1.82287 3.52948 3.27327 1.86011 3.29464 3.34455 1.82373 3.41393 1.82437 1.85088 1.85509 3.45059 1.82346 1.86665 1.84756 1.85100 1.81615 1.83270 1.77605 1.62369 1.88895 1.83305 1.91407 2.19966 1.55052 1.86233 1.68058 2.18335 1.83277 1.88891 1.85532 1.83464 1.73256 1.91996 1.91276 1.83028 2.02049 1.82256 1.85294 2.01440 1.76023 1.83914 1.83192 2.10616 1.88758 1.85512 1.75276 1.77683 1.80759 3.11091 3.07457 3.07463 3.06634 3.00524 2.97496 3.12561 3.01644 3.07619 3.07078 3.03421 3.28646 3.00318 3.25284 3.20447 3.10455 3.20222 3.04175 3.18599 3.12326 3.06575 2.91664 -0.23364 -2.08189 1.63936 -0.20890 1.78229 -2.21156 0.11737 -0.04271 2.24663 -1.70762 -0.42606 1.49892 -2.65074 -2.30180 -0.37682 1.75671 0.29399 -1.55193 2.18800 0.34209 -1.26270 0.61912 2.54227 -1.85910 0.29086 2.17267 -0.12632 1.66708 -2.03841 -0.24501 2.24584 -2.24394 2.83902 0.84079 -1.19769 0.85065 -1.14758 3.09714 -2.29656 1.68929 -0.35162 -2.64895 -1.08425 -3.01039 1.03510 0.89172 -1.03442 3.01107 -0.88635 0.94597 1.02289 2.85521 -2.57149 1.55131 1.83086 -0.32953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.004962 0.001390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.394478e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 605.0809002041 27 27 27 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) -0.0252814458 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979901 0.000000 0.981146 1.545959 0.000000 3.678807 3.625694 4.222697 0.000000 4.147375 4.489566 3.621386 4.327683 0.000000 1.705192 2.175865 2.135259 2.302331 3.360296 0.000000 2.803316 3.112996 1.829332 5.467519 3.171309 3.546298 0.000000 2.974015 2.970167 2.123845 5.337123 3.278322 3.712769 0.986464 0.000000 2.786793 1.813821 3.106535 4.133138 5.343022 3.578926 4.109327 3.533121 0.000000 3.239365 2.341035 3.586662 3.574533 5.167809 3.557748 4.544036 3.916112 0.990216 0.000000 3.238414 3.644844 2.319348 5.342887 2.357470 3.521241 0.965181 1.548678 4.680116 4.949545 0.000000 3.474614 2.505926 3.876170 4.788566 6.307451 4.374590 4.910154 4.337924 0.964626 1.568395 5.555053 0.000000 4.196574 4.423118 3.865523 3.603716 0.965319 3.142057 3.767166 3.719392 5.118862 4.779688 3.091850 6.072989 0.000000 3.502554 3.799330 3.348175 2.808856 1.546875 2.234475 3.701001 3.742538 4.688072 4.378814 3.162178 5.622856 0.984269 0.000000 4.421747 4.194790 4.997581 0.983515 5.055504 3.215447 6.219293 5.972456 4.323338 3.608633 6.131408 4.861311 4.250328 3.581321 0.000000 4.563560 4.312353 5.282972 1.547179 5.839332 3.520855 6.695189 6.481536 4.437635 3.806851 6.703609 4.823349 5.091683 4.341605 0.965075 0.000000 2.695691 3.082296 3.033198 1.770207 3.170349 0.993409 4.196392 4.337810 4.253565 4.025757 3.970840 5.062304 2.752084 1.770497 2.748452 3.195086 0.000000 3.148133 3.718001 3.504716 2.355993 3.617343 1.566135 4.685327 4.990870 5.067271 4.908587 4.408520 5.832098 3.306974 2.351912 3.315607 3.625255 0.965416 0.000000 4.358270 3.662492 4.657349 3.079923 5.026480 3.992823 5.432190 4.781778 2.712431 1.732030 5.561118 3.211442 4.376126 4.107127 2.786938 3.249381 4.041219 4.962634 0.000000 4.356514 3.760596 4.458031 3.275245 4.295763 3.930359 4.936561 4.249368 2.998297 2.144107 4.960256 3.669737 3.667770 3.583304 3.167128 3.824919 3.930370 4.883844 0.979459 0.000000 4.215119 3.661056 4.633720 2.191331 4.891443 3.532247 5.606263 5.099187 3.123241 2.205687 5.653483 3.658425 4.152875 3.731194 1.806748 2.320937 3.421346 4.281180 0.981656 1.555470 0.000000 4.700326 4.343099 4.423050 4.212547 3.164416 4.271668 4.225051 3.530967 3.983308 3.445365 4.013963 4.805492 2.728011 3.121101 4.395233 5.209017 4.228941 5.128562 2.799484 1.825594 3.198902 0.000000 5.654534 5.305944 5.340253 4.927196 3.624568 5.161340 4.970415 4.271510 4.858267 4.277811 4.677464 5.629461 3.189065 3.762154 5.020257 5.877158 5.024818 5.889236 3.425269 2.462565 3.846196 0.964931 0.000000 4.390960 4.234092 4.077676 3.824227 2.241490 3.728409 3.887328 3.393137 4.288239 3.813670 3.496847 5.191664 1.743402 2.228951 4.177914 5.039586 3.571537 4.401898 3.235464 2.331486 3.365346 0.987803 1.562492 0.000000 3.758752 3.270393 3.252783 5.401554 4.148756 4.418903 2.754827 1.774720 2.826565 3.040795 3.186821 3.521544 4.262639 4.366872 5.771043 6.286264 4.962547 5.806929 3.818682 3.293301 4.436161 2.791856 3.463165 3.172787 0.000000 3.251830 2.576565 2.972855 4.954959 4.528226 4.046344 3.041812 2.175891 1.868280 2.207639 3.595411 2.548612 4.522359 4.424351 5.276590 5.674763 4.672721 5.529726 3.313515 3.023450 3.923240 3.092146 3.881656 3.481437 0.977638 0.000000 3.996178 3.537779 3.551035 4.935927 3.639271 4.267445 3.117324 2.195927 3.081025 2.981449 3.279657 3.863410 3.608734 3.822755 5.252193 5.876232 4.628613 5.518187 3.297951 2.593328 3.900173 1.822209 2.491753 2.292908 0.979493 1.537636 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6417,-.7732,-2.1538;-.501,.1876,-2.0219;-1.4361,-.974,-1.6142;2.618,-.783,-.4486;-.8171,-2.3138,1.6928;.5941,-1.5286,-1.254;-2.8379,-1.1391,-.4504;-2.6776,-.2522,-.0494;-.3157,1.9221,-1.5249;.4181,2.0034,-.8649;-2.588,-1.7721,.234;-.2388,2.6779,-2.1194;.0635,-1.9378,1.8158;.489,-1.9901,.9298;3.2894,-.0931,-.2471;3.7094,.1042,-1.0933;1.2796,-1.9234,-.653;1.512,-2.7787,-1.0357;1.5345,1.9537,.4583;.9757,1.5528,1.1558;2.1854,1.2573,.2236;-.212,.7368,2.2766;-.1942,.9111,3.2255;-.1133,-.2405,2.1726;-2.2419,1.3869,.4734;-1.6838,1.67,-.2777;-1.5941,1.2051,1.1852; 0.7692354 0.6237594 0.5865695 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= 306 RedAO= T EigKep= 2.35D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.328631723760 -688.328631724 1 6.859603746144e+02 -2.837201395973e+03 8.578467604631e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.82D+01 1.52D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.20D+00 1.42D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.29D-02 1.46D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.81D-05 5.18D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.36D-08 1.74D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.47D-11 5.83D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.49D-14 2.80D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 4.58D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 459 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.049 0.707 100.093 -1.318 -0.787 97.917 90.942 1.069 92.895 -1.420 -1.231 91.741 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4585.700S Fri Sep 30 08:23:22 2022 -19.13013 -19.12836 -19.12635 -19.12538 -19.12236 -19.12121 -19.11426 -19.11390 -19.11223 -1.02841 -1.02054 -1.01875 -1.01382 -1.00966 -1.00403 -0.99936 -0.99421 -0.98981 -0.54060 -0.53885 -0.53805 -0.53368 -0.53094 -0.52846 -0.52506 -0.52205 -0.51957 -0.44086 -0.42714 -0.41965 -0.41015 -0.40015 -0.39579 -0.38708 -0.38350 -0.36816 -0.32831 -0.32794 -0.32708 -0.32469 -0.32262 -0.32116 -0.31713 -0.31513 -0.31392 0.00082 0.03615 0.04454 0.05087 0.07384 0.08243 0.09512 0.09993 0.10576 0.12193 0.12453 0.13553 0.13652 0.14039 0.14574 0.14938 0.15531 0.17118 0.17457 0.17980 0.18656 0.19374 0.20697 0.21107 0.21250 0.21825 0.22407 0.23012 0.23453 0.24265 0.24527 0.25085 0.25969 0.26387 0.26822 0.27196 0.27800 0.27973 0.28652 0.29031 0.29455 0.29996 0.30334 0.30914 0.32369 0.32513 0.35880 0.40425 0.43993 0.45153 0.46090 0.46840 0.49470 0.50443 0.51531 0.52821 0.53406 0.54329 0.55359 0.57059 0.57797 0.58188 0.59073 0.60781 0.61704 0.62077 0.62882 0.63752 0.65205 0.66093 0.67504 0.68180 0.94509 0.94737 0.96066 0.96534 0.97640 0.99287 0.99510 1.00047 1.01010 1.01721 1.02763 1.03456 1.04163 1.04916 1.05825 1.07297 1.07492 1.07795 1.08762 1.09386 1.09857 1.11137 1.11373 1.12564 1.12822 1.14349 1.14695 1.21610 1.24582 1.25494 1.26049 1.27190 1.29267 1.30053 1.30468 1.31360 1.33045 1.33566 1.34537 1.34834 1.36171 1.39176 1.39939 1.41451 1.41911 1.43846 1.45309 1.46196 1.47376 1.48061 1.50525 1.51505 1.55014 1.56150 1.57801 1.59299 1.60079 1.63356 1.64155 1.64976 1.68462 1.68772 1.71314 1.71705 1.72709 1.74856 1.76794 1.77754 1.80279 1.80520 1.81879 1.83984 2.01627 2.03374 2.04455 2.04655 2.05905 2.07581 2.19551 2.23834 2.28438 2.30038 2.32762 2.35571 2.35907 2.37068 2.39182 2.41024 2.43288 2.46857 2.54040 2.55559 2.57879 2.59322 2.61792 2.66442 2.69625 2.70182 2.71060 2.72510 2.73927 2.74878 2.78210 2.78312 2.80580 2.83636 2.84333 2.86521 3.06309 3.07259 3.08323 3.08719 3.09479 3.10322 3.11005 3.11334 3.12203 3.13183 3.13962 3.15075 3.16089 3.16586 3.17228 3.18036 3.18805 3.19405 3.28509 3.30481 3.30694 3.31500 3.32713 3.33291 3.34859 3.36458 3.37992 3.67917 3.69746 3.70114 3.71612 3.72335 3.72878 3.74172 3.75692 3.77172 3.89795 3.90515 3.91026 3.92129 3.92336 3.93389 3.93700 3.94372 3.95689 5.00142 5.00643 5.01374 5.02114 5.02942 5.03647 5.04155 5.05648 5.06742 5.36167 5.38125 5.41140 5.42012 5.44351 5.45026 5.46848 5.47668 5.50385 5.66001 5.66339 5.66788 5.67416 5.68170 5.68811 5.70060 5.74976 5.76769 49.88116 49.88953 49.91052 49.92478 49.92654 49.93236 49.93941 49.95026 49.97210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.775925 0.389534 0.389841 0.417242 0.300645 0.436000 -0.702388 0.389157 -0.775284 0.406479 0.302977 0.352991 -0.692280 0.399564 -0.745647 0.317494 -0.766018 0.337221 -0.773317 0.378588 0.409523 -0.773758 0.345905 0.423056 -0.746904 0.363557 0.391746 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.003449 -0.010254 -0.015814 0.007930 -0.010911 0.007203 0.014794 -0.004797 0.008400 -0.00000 8.40903443e-01 -1.27719175e+00 1.15876853e-01 9.90485498e+01 7.06544624e-01 1.00092631e+02 -1.31785649e+00 -7.86783125e-01 9.79169157e+01 -0.0009 0.0008 0.0011 9.9237 12.9566 17.5779 36.0117 48.6024 57.4426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.4274 48.5714 57.3351 63.4127 65.0479 69.9909 78.6040 101.0140 118.6859 162.5748 180.3194 184.4380 193.5600 198.1605 210.3634 212.8984 228.3529 230.3393 239.7901 260.6529 260.8976 266.4294 270.8393 277.3631 286.4337 315.8724 423.3068 429.9848 443.9826 456.8709 469.5617 483.2774 507.7073 541.8756 558.5462 613.0858 638.0786 654.2122 655.3415 693.3031 717.2435 727.3361 741.6079 785.1110 815.6667 828.4808 878.4806 916.9034 1602.5167 1609.3125 1613.4002 1622.1481 1629.5547 1636.3353 1653.8121 1655.0904 1662.5954 3205.1230 3268.7404 3319.2516 3348.7915 3399.0760 3435.1960 3470.7584 3477.0629 3502.3447 3509.6051 3530.9011 3565.4112 3824.5860 3826.4722 3830.5505 3834.3204 3835.8741 3846.0556 5.7128 5.0798 5.9220 6.7799 6.3936 6.6963 6.8736 6.8586 6.1683 2.2310 3.3046 4.3331 5.7671 5.6358 5.3870 5.0694 4.4316 1.8688 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.744,-.7811,2.1079;.2475,.0632,2.0794;1.5863,-.5779,1.6475;-2.1366,-1.7469,.0336;1.7523,-1.5036,-1.8496;-.038,-1.7923,.9794;3.0119,-.013,.6501;2.5434,.7997,.345;-.5693,1.655,1.781;-1.2329,1.558,1.0524;3.0735,-.5749,-.1322;-.9734,2.22,2.4504;.8046,-1.4732,-2.0307;.3779,-1.8235,-1.2158;-3.01,-1.3389,-.161;-3.5266,-1.453,.6462;-.4747,-2.3147,.256;-.3779,-3.2439,.4996;-2.1543,1.3034,-.3919;-1.4401,1.2605,-1.0608;-2.4945,.385,-.325;.0408,1.1441,-2.122;.0166,1.4484,-3.0374;.3257,.1988,-2.1518;1.5356,2.214,-.0207;.8647,2.1412,.6866;1.0572,1.9178,-.8225; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.744,-.7811,2.1079;.2475,.0632,2.0794;1.5863,-.5779,1.6475;-2.1366,-1.7469,.0336;1.7523,-1.5036,-1.8496;-.038,-1.7923,.9794;3.0119,-.013,.6501;2.5434,.7997,.345;-.5693,1.655,1.781;-1.2329,1.558,1.0524;3.0735,-.5749,-.1322;-.9734,2.22,2.4504;.8046,-1.4732,-2.0307;.3779,-1.8235,-1.2158;-3.01,-1.3389,-.161;-3.5266,-1.453,.6462;-.4747,-2.3147,.256;-.3779,-3.2439,.4996;-2.1543,1.3034,-.3919;-1.4401,1.2605,-1.0608;-2.4945,.385,-.325;.0408,1.1441,-2.122;.0166,1.4484,-3.0374;.3257,.1988,-2.1518;1.5356,2.214,-.0207;.8647,2.1412,.6866;1.0572,1.9178,-.8225; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF124 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 315 A 306 A 306 468 315 45 45 605.0809002041 27 27 27 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) -0.0252814458 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979901 0.000000 0.981146 1.545959 0.000000 3.678807 3.625694 4.222697 0.000000 4.147375 4.489566 3.621386 4.327683 0.000000 1.705192 2.175865 2.135259 2.302331 3.360296 0.000000 2.803316 3.112996 1.829332 5.467519 3.171309 3.546298 0.000000 2.974015 2.970167 2.123845 5.337123 3.278322 3.712769 0.986464 0.000000 2.786793 1.813821 3.106535 4.133138 5.343022 3.578926 4.109327 3.533121 0.000000 3.239365 2.341035 3.586662 3.574533 5.167809 3.557748 4.544036 3.916112 0.990216 0.000000 3.238414 3.644844 2.319348 5.342887 2.357470 3.521241 0.965181 1.548678 4.680116 4.949545 0.000000 3.474614 2.505926 3.876170 4.788566 6.307451 4.374590 4.910154 4.337924 0.964626 1.568395 5.555053 0.000000 4.196574 4.423118 3.865523 3.603716 0.965319 3.142057 3.767166 3.719392 5.118862 4.779688 3.091850 6.072989 0.000000 3.502554 3.799330 3.348175 2.808856 1.546875 2.234475 3.701001 3.742538 4.688072 4.378814 3.162178 5.622856 0.984269 0.000000 4.421747 4.194790 4.997581 0.983515 5.055504 3.215447 6.219293 5.972456 4.323338 3.608633 6.131408 4.861311 4.250328 3.581321 0.000000 4.563560 4.312353 5.282972 1.547179 5.839332 3.520855 6.695189 6.481536 4.437635 3.806851 6.703609 4.823349 5.091683 4.341605 0.965075 0.000000 2.695691 3.082296 3.033198 1.770207 3.170349 0.993409 4.196392 4.337810 4.253565 4.025757 3.970840 5.062304 2.752084 1.770497 2.748452 3.195086 0.000000 3.148133 3.718001 3.504716 2.355993 3.617343 1.566135 4.685327 4.990870 5.067271 4.908587 4.408520 5.832098 3.306974 2.351912 3.315607 3.625255 0.965416 0.000000 4.358270 3.662492 4.657349 3.079923 5.026480 3.992823 5.432190 4.781778 2.712431 1.732030 5.561118 3.211442 4.376126 4.107127 2.786938 3.249381 4.041219 4.962634 0.000000 4.356514 3.760596 4.458031 3.275245 4.295763 3.930359 4.936561 4.249368 2.998297 2.144107 4.960256 3.669737 3.667770 3.583304 3.167128 3.824919 3.930370 4.883844 0.979459 0.000000 4.215119 3.661056 4.633720 2.191331 4.891443 3.532247 5.606263 5.099187 3.123241 2.205687 5.653483 3.658425 4.152875 3.731194 1.806748 2.320937 3.421346 4.281180 0.981656 1.555470 0.000000 4.700326 4.343099 4.423050 4.212547 3.164416 4.271668 4.225051 3.530967 3.983308 3.445365 4.013963 4.805492 2.728011 3.121101 4.395233 5.209017 4.228941 5.128562 2.799484 1.825594 3.198902 0.000000 5.654534 5.305944 5.340253 4.927196 3.624568 5.161340 4.970415 4.271510 4.858267 4.277811 4.677464 5.629461 3.189065 3.762154 5.020257 5.877158 5.024818 5.889236 3.425269 2.462565 3.846196 0.964931 0.000000 4.390960 4.234092 4.077676 3.824227 2.241490 3.728409 3.887328 3.393137 4.288239 3.813670 3.496847 5.191664 1.743402 2.228951 4.177914 5.039586 3.571537 4.401898 3.235464 2.331486 3.365346 0.987803 1.562492 0.000000 3.758752 3.270393 3.252783 5.401554 4.148756 4.418903 2.754827 1.774720 2.826565 3.040795 3.186821 3.521544 4.262639 4.366872 5.771043 6.286264 4.962547 5.806929 3.818682 3.293301 4.436161 2.791856 3.463165 3.172787 0.000000 3.251830 2.576565 2.972855 4.954959 4.528226 4.046344 3.041812 2.175891 1.868280 2.207639 3.595411 2.548612 4.522359 4.424351 5.276590 5.674763 4.672721 5.529726 3.313515 3.023450 3.923240 3.092146 3.881656 3.481437 0.977638 0.000000 3.996178 3.537779 3.551035 4.935927 3.639271 4.267445 3.117324 2.195927 3.081025 2.981449 3.279657 3.863410 3.608734 3.822755 5.252193 5.876232 4.628613 5.518187 3.297951 2.593328 3.900173 1.822209 2.491753 2.292908 0.979493 1.537636 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6417,-.7732,-2.1538;-.501,.1876,-2.0219;-1.4361,-.974,-1.6142;2.618,-.783,-.4486;-.8171,-2.3138,1.6928;.5941,-1.5286,-1.254;-2.8379,-1.1391,-.4504;-2.6776,-.2522,-.0494;-.3157,1.9221,-1.5249;.4181,2.0034,-.8649;-2.588,-1.7721,.234;-.2388,2.6779,-2.1194;.0635,-1.9378,1.8158;.489,-1.9901,.9298;3.2894,-.0931,-.2471;3.7094,.1042,-1.0933;1.2796,-1.9234,-.653;1.512,-2.7787,-1.0357;1.5345,1.9537,.4583;.9757,1.5528,1.1558;2.1854,1.2573,.2236;-.212,.7368,2.2766;-.1942,.9111,3.2255;-.1133,-.2405,2.1726;-2.2419,1.3869,.4734;-1.6838,1.67,-.2777;-1.5941,1.2051,1.1852; 0.7692354 0.6237594 0.5865695 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= 306 RedAO= T EigKep= 2.35D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.328631723766 -688.328631724 1 6.859603765759e+02 -2.837201396679e+03 8.578467592077e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT77.500S Fri Sep 30 08:23:33 2022 -19.13013 -19.12836 -19.12635 -19.12538 -19.12236 -19.12121 -19.11426 -19.11390 -19.11223 -1.02841 -1.02054 -1.01875 -1.01382 -1.00966 -1.00403 -0.99936 -0.99421 -0.98981 -0.54060 -0.53885 -0.53805 -0.53368 -0.53094 -0.52846 -0.52506 -0.52205 -0.51957 -0.44086 -0.42714 -0.41965 -0.41015 -0.40015 -0.39579 -0.38708 -0.38350 -0.36816 -0.32831 -0.32794 -0.32708 -0.32469 -0.32262 -0.32116 -0.31713 -0.31513 -0.31392 0.00082 0.03615 0.04454 0.05087 0.07384 0.08243 0.09512 0.09993 0.10576 0.12193 0.12453 0.13553 0.13652 0.14039 0.14574 0.14938 0.15531 0.17118 0.17457 0.17980 0.18656 0.19374 0.20697 0.21107 0.21250 0.21825 0.22407 0.23012 0.23453 0.24265 0.24527 0.25085 0.25969 0.26387 0.26822 0.27196 0.27800 0.27973 0.28652 0.29031 0.29455 0.29996 0.30334 0.30914 0.32369 0.32513 0.35880 0.40425 0.43993 0.45153 0.46090 0.46840 0.49470 0.50443 0.51531 0.52821 0.53406 0.54329 0.55359 0.57059 0.57797 0.58188 0.59073 0.60781 0.61704 0.62077 0.62882 0.63752 0.65205 0.66093 0.67504 0.68180 0.94509 0.94737 0.96066 0.96534 0.97640 0.99287 0.99510 1.00047 1.01010 1.01721 1.02763 1.03456 1.04163 1.04916 1.05825 1.07297 1.07492 1.07795 1.08762 1.09386 1.09857 1.11137 1.11373 1.12564 1.12822 1.14349 1.14695 1.21610 1.24582 1.25494 1.26049 1.27190 1.29267 1.30053 1.30468 1.31360 1.33045 1.33566 1.34537 1.34834 1.36171 1.39176 1.39939 1.41451 1.41911 1.43846 1.45309 1.46196 1.47376 1.48061 1.50525 1.51505 1.55014 1.56150 1.57801 1.59299 1.60079 1.63356 1.64155 1.64976 1.68462 1.68772 1.71314 1.71705 1.72709 1.74856 1.76794 1.77754 1.80279 1.80520 1.81879 1.83984 2.01627 2.03374 2.04455 2.04655 2.05905 2.07581 2.19551 2.23834 2.28438 2.30038 2.32762 2.35571 2.35907 2.37068 2.39182 2.41024 2.43288 2.46857 2.54040 2.55559 2.57879 2.59322 2.61792 2.66442 2.69625 2.70182 2.71060 2.72510 2.73927 2.74878 2.78210 2.78312 2.80580 2.83636 2.84333 2.86521 3.06309 3.07259 3.08323 3.08719 3.09479 3.10322 3.11005 3.11334 3.12203 3.13183 3.13962 3.15075 3.16089 3.16586 3.17228 3.18036 3.18805 3.19405 3.28509 3.30481 3.30694 3.31500 3.32713 3.33291 3.34859 3.36458 3.37992 3.67917 3.69746 3.70114 3.71612 3.72335 3.72878 3.74172 3.75692 3.77172 3.89795 3.90515 3.91026 3.92129 3.92336 3.93389 3.93700 3.94372 3.95689 5.00142 5.00643 5.01374 5.02114 5.02942 5.03647 5.04155 5.05648 5.06742 5.36167 5.38125 5.41140 5.42012 5.44351 5.45026 5.46848 5.47668 5.50385 5.66001 5.66339 5.66788 5.67416 5.68170 5.68811 5.70060 5.74976 5.76769 49.88116 49.88953 49.91052 49.92478 49.92654 49.93236 49.93941 49.95026 49.97210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.775925 0.389534 0.389841 0.417242 0.300645 0.436000 -0.702388 0.389157 -0.775284 0.406479 0.302977 0.352991 -0.692280 0.399564 -0.745647 0.317494 -0.766018 0.337221 -0.773317 0.378588 0.409523 -0.773758 0.345905 0.423056 -0.746904 0.363557 0.391746 -0.00000 2.1374 -3.2463 0.2945 3.8979 -80.2930 -53.9545 -55.9864 0.4138 -17.4556 -5.9976 -16.8817 9.4568 7.4249 0.4138 -17.4556 -5.9976 53.5004 -39.6094 44.7484 -2.2539 -20.8351 -21.3986 9.4326 34.6394 -31.9256 21.6923 -1470.0943 -750.3218 -662.7610 9.8141 -149.9744 -30.3936 -38.4390 -58.8956 2.4064 -374.6858 -305.3558 -230.6986 -42.0645 -50.6451 -4.0752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF124 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3286317 RMSD=7.652e-10 Dipole=-0.2652089,-1.4636752,-0.3729403 Quadrupole=-7.5241386,4.2575802,3.2665584,-4.7706446,-15.485921,-1.3569417 PG=C01 [X(H18O9)] 0 0.744023961 -0.781085137 2.1079288341 0 0.2474830761 0.0632121083 2.0793781301 0 1.586297519 -0.5779441336 1.6475411664 0 -2.1365711144 -1.7469452174 0.0335838144 0 1.7522797465 -1.5035650244 -1.8496161019 0 -0.037968302 -1.7922980652 0.9793827482 0 3.011926787 -0.0129849206 0.6501159928 0 2.5434212562 0.7997343472 0.3449920615 0 -0.569345266 1.6549789932 1.7810235247 0 -1.23288708 1.5579860051 1.0524406276 0 3.0735450523 -0.5749163919 -0.1321947474 0 -0.9733655136 2.219952431 2.4504081573 0 0.8045900834 -1.4732088887 -2.0307334743 0 0.3779471881 -1.8234649957 -1.215821285 0 -3.0100177797 -1.3388514264 -0.1609726197 0 -3.5265632343 -1.4530149369 0.6461930491 0 -0.4746999038 -2.3146883394 0.2560320332 0 -0.3779308181 -3.2438506398 0.4995920062 0 -2.1543157552 1.303396772 -0.3918864725 0 -1.4401244671 1.2604690968 -1.0607874362 0 -2.494509809 0.3850015438 -0.3250471654 0 0.0407909308 1.1441039423 -2.1219859055 0 0.0166159189 1.4484259447 -3.0373518873 0 0.3257331075 0.1987617642 -2.1518202555 0 1.5355833215 2.2140036502 -0.0207081257 0 0.864662947 2.1412066653 0.6866413721 0 1.0571552601 1.91784461 -0.822457891 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.744,-.7811,2.1079;.2475,.0632,2.0794;1.5863,-.5779,1.6475;-2.1366,-1.7469,.0336;1.7523,-1.5036,-1.8496;-.038,-1.7923,.9794;3.0119,-.013,.6501;2.5434,.7997,.345;-.5693,1.655,1.781;-1.2329,1.558,1.0524;3.0735,-.5749,-.1322;-.9734,2.22,2.4504;.8046,-1.4732,-2.0307;.3779,-1.8235,-1.2158;-3.01,-1.3389,-.161;-3.5266,-1.453,.6462;-.4747,-2.3147,.256;-.3779,-3.2439,.4996;-2.1543,1.3034,-.3919;-1.4401,1.2605,-1.0608;-2.4945,.385,-.325;.0408,1.1441,-2.122;.0166,1.4484,-3.0374;.3257,.1988,-2.1518;1.5356,2.214,-.0207;.8647,2.1412,.6866;1.0572,1.9178,-.8225; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF124 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 315 A 306 A 306 468 315 45 45 605.0809002041 27 27 27 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) -0.0252814458 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979901 0.000000 0.981146 1.545959 0.000000 3.678807 3.625694 4.222697 0.000000 4.147375 4.489566 3.621386 4.327683 0.000000 1.705192 2.175865 2.135259 2.302331 3.360296 0.000000 2.803316 3.112996 1.829332 5.467519 3.171309 3.546298 0.000000 2.974015 2.970167 2.123845 5.337123 3.278322 3.712769 0.986464 0.000000 2.786793 1.813821 3.106535 4.133138 5.343022 3.578926 4.109327 3.533121 0.000000 3.239365 2.341035 3.586662 3.574533 5.167809 3.557748 4.544036 3.916112 0.990216 0.000000 3.238414 3.644844 2.319348 5.342887 2.357470 3.521241 0.965181 1.548678 4.680116 4.949545 0.000000 3.474614 2.505926 3.876170 4.788566 6.307451 4.374590 4.910154 4.337924 0.964626 1.568395 5.555053 0.000000 4.196574 4.423118 3.865523 3.603716 0.965319 3.142057 3.767166 3.719392 5.118862 4.779688 3.091850 6.072989 0.000000 3.502554 3.799330 3.348175 2.808856 1.546875 2.234475 3.701001 3.742538 4.688072 4.378814 3.162178 5.622856 0.984269 0.000000 4.421747 4.194790 4.997581 0.983515 5.055504 3.215447 6.219293 5.972456 4.323338 3.608633 6.131408 4.861311 4.250328 3.581321 0.000000 4.563560 4.312353 5.282972 1.547179 5.839332 3.520855 6.695189 6.481536 4.437635 3.806851 6.703609 4.823349 5.091683 4.341605 0.965075 0.000000 2.695691 3.082296 3.033198 1.770207 3.170349 0.993409 4.196392 4.337810 4.253565 4.025757 3.970840 5.062304 2.752084 1.770497 2.748452 3.195086 0.000000 3.148133 3.718001 3.504716 2.355993 3.617343 1.566135 4.685327 4.990870 5.067271 4.908587 4.408520 5.832098 3.306974 2.351912 3.315607 3.625255 0.965416 0.000000 4.358270 3.662492 4.657349 3.079923 5.026480 3.992823 5.432190 4.781778 2.712431 1.732030 5.561118 3.211442 4.376126 4.107127 2.786938 3.249381 4.041219 4.962634 0.000000 4.356514 3.760596 4.458031 3.275245 4.295763 3.930359 4.936561 4.249368 2.998297 2.144107 4.960256 3.669737 3.667770 3.583304 3.167128 3.824919 3.930370 4.883844 0.979459 0.000000 4.215119 3.661056 4.633720 2.191331 4.891443 3.532247 5.606263 5.099187 3.123241 2.205687 5.653483 3.658425 4.152875 3.731194 1.806748 2.320937 3.421346 4.281180 0.981656 1.555470 0.000000 4.700326 4.343099 4.423050 4.212547 3.164416 4.271668 4.225051 3.530967 3.983308 3.445365 4.013963 4.805492 2.728011 3.121101 4.395233 5.209017 4.228941 5.128562 2.799484 1.825594 3.198902 0.000000 5.654534 5.305944 5.340253 4.927196 3.624568 5.161340 4.970415 4.271510 4.858267 4.277811 4.677464 5.629461 3.189065 3.762154 5.020257 5.877158 5.024818 5.889236 3.425269 2.462565 3.846196 0.964931 0.000000 4.390960 4.234092 4.077676 3.824227 2.241490 3.728409 3.887328 3.393137 4.288239 3.813670 3.496847 5.191664 1.743402 2.228951 4.177914 5.039586 3.571537 4.401898 3.235464 2.331486 3.365346 0.987803 1.562492 0.000000 3.758752 3.270393 3.252783 5.401554 4.148756 4.418903 2.754827 1.774720 2.826565 3.040795 3.186821 3.521544 4.262639 4.366872 5.771043 6.286264 4.962547 5.806929 3.818682 3.293301 4.436161 2.791856 3.463165 3.172787 0.000000 3.251830 2.576565 2.972855 4.954959 4.528226 4.046344 3.041812 2.175891 1.868280 2.207639 3.595411 2.548612 4.522359 4.424351 5.276590 5.674763 4.672721 5.529726 3.313515 3.023450 3.923240 3.092146 3.881656 3.481437 0.977638 0.000000 3.996178 3.537779 3.551035 4.935927 3.639271 4.267445 3.117324 2.195927 3.081025 2.981449 3.279657 3.863410 3.608734 3.822755 5.252193 5.876232 4.628613 5.518187 3.297951 2.593328 3.900173 1.822209 2.491753 2.292908 0.979493 1.537636 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6417,-.7732,-2.1538;-.501,.1876,-2.0219;-1.4361,-.974,-1.6142;2.618,-.783,-.4486;-.8171,-2.3138,1.6928;.5941,-1.5286,-1.254;-2.8379,-1.1391,-.4504;-2.6776,-.2522,-.0494;-.3157,1.9221,-1.5249;.4181,2.0034,-.8649;-2.588,-1.7721,.234;-.2388,2.6779,-2.1194;.0635,-1.9378,1.8158;.489,-1.9901,.9298;3.2894,-.0931,-.2471;3.7094,.1042,-1.0933;1.2796,-1.9234,-.653;1.512,-2.7787,-1.0357;1.5345,1.9537,.4583;.9757,1.5528,1.1558;2.1854,1.2573,.2236;-.212,.7368,2.2766;-.1942,.9111,3.2255;-.1133,-.2405,2.1726;-2.2419,1.3869,.4734;-1.6838,1.67,-.2777;-1.5941,1.2051,1.1852; 0.7692354 0.6237594 0.5865695 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= 306 RedAO= T EigKep= 2.35D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.328631723767 -688.328631724 1 6.859603765759e+02 -2.837201396679e+03 8.578467592077e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6952 161.12 0.0222 0.000 42 46 0.15130 43 46 -0.12777 44 46 0.14186 45 46 0.63736 -688.045839887 2 Singlet-A 7.7779 159.41 0.0068 0.000 43 46 -0.16122 44 46 0.63631 44 47 0.11760 45 46 -0.18752 3 Singlet-A 7.8019 158.92 0.0510 0.000 42 46 -0.13283 43 46 0.63432 44 46 0.19349 45 46 0.11880 4 Singlet-A 7.8498 157.95 0.0565 0.000 40 46 -0.27121 42 46 0.58999 43 46 0.14584 45 46 -0.12723 5 Singlet-A 7.8881 157.18 0.0462 0.000 37 46 -0.14530 40 46 0.58517 40 47 -0.10272 41 46 -0.11539 42 46 0.23959 43 46 0.11860 6 Singlet-A 7.9757 155.45 0.0476 0.000 40 46 0.11716 41 46 0.64483 41 47 0.15383 7 Singlet-A 8.0301 154.40 0.0689 0.000 37 46 -0.44687 38 46 0.50232 38 48 -0.10520 39 46 -0.13271 8 Singlet-A 8.0576 153.87 0.1053 0.000 37 46 0.48414 38 46 0.42837 40 46 0.15235 41 46 -0.12747 9 Singlet-A 8.0874 153.31 0.1508 0.000 38 46 0.13814 39 46 0.65132 10 Singlet-A 8.7417 141.83 0.0169 0.000 41 47 -0.11064 42 46 0.11503 43 47 -0.18046 44 47 -0.18674 45 47 0.58966 11 Singlet-A 8.7552 141.61 0.0076 0.000 41 46 -0.10421 41 47 0.14879 42 47 0.12743 44 46 -0.10470 44 47 0.58517 45 47 0.20535 12 Singlet-A 8.8409 140.24 0.0057 0.000 41 46 -0.10210 41 47 0.22064 42 47 0.12741 43 47 0.55809 44 47 -0.15769 45 47 0.15924 45 48 0.14975 13 Singlet-A 8.8678 139.81 0.0338 0.000 39 46 -0.11938 39 47 0.12805 41 46 -0.11113 41 47 0.25927 41 48 -0.12564 42 47 0.37725 43 47 -0.25757 43 48 -0.12836 44 47 -0.19113 44 48 -0.20510 14 Singlet-A 8.8983 139.34 0.0266 0.000 41 47 0.40212 42 47 -0.39990 42 48 -0.14112 43 47 -0.21643 44 48 -0.10733 45 48 0.11462 15 Singlet-A 8.9585 138.40 0.0011 0.000 37 47 -0.18064 39 47 0.10736 40 46 0.10387 40 47 0.58724 42 47 -0.10008 16 Singlet-A 8.9863 137.97 0.0088 0.000 36 46 0.12308 37 47 0.14284 39 47 0.41787 39 48 0.18195 39 49 0.10810 40 47 -0.16908 42 47 -0.22498 44 48 -0.21474 17 Singlet-A 8.9992 137.77 0.0134 0.000 41 47 -0.10353 42 47 0.12508 43 47 -0.11498 45 47 -0.17364 45 48 0.61779 18 Singlet-A 9.0180 137.49 0.0216 0.000 38 47 0.15203 39 47 0.18815 39 48 0.13717 41 47 0.15234 41 48 -0.13344 43 48 -0.10607 44 48 0.55022 19 Singlet-A 9.0532 136.95 0.0189 0.000 36 46 0.10762 38 47 -0.24205 38 48 0.11266 41 48 -0.14307 43 48 0.52765 44 48 0.13741 20 Singlet-A 9.0934 136.35 0.0214 0.000 36 46 -0.21306 37 47 -0.10833 38 47 0.38706 38 48 -0.18285 39 47 -0.11331 43 48 0.35335 44 49 -0.15622 45 49 -0.11161 PT3698.400S Fri Sep 30 08:31:17 2022 -19.13013 -19.12836 -19.12635 -19.12538 -19.12236 -19.12121 -19.11426 -19.11390 -19.11223 -1.02841 -1.02054 -1.01875 -1.01382 -1.00966 -1.00403 -0.99936 -0.99421 -0.98981 -0.54060 -0.53885 -0.53805 -0.53368 -0.53094 -0.52846 -0.52506 -0.52205 -0.51957 -0.44086 -0.42714 -0.41965 -0.41015 -0.40015 -0.39579 -0.38708 -0.38350 -0.36816 -0.32831 -0.32794 -0.32708 -0.32469 -0.32262 -0.32116 -0.31713 -0.31513 -0.31392 0.00082 0.03615 0.04454 0.05087 0.07384 0.08243 0.09512 0.09993 0.10576 0.12193 0.12453 0.13553 0.13652 0.14039 0.14574 0.14938 0.15531 0.17118 0.17457 0.17980 0.18656 0.19374 0.20697 0.21107 0.21250 0.21825 0.22407 0.23012 0.23453 0.24265 0.24527 0.25085 0.25969 0.26387 0.26822 0.27196 0.27800 0.27973 0.28652 0.29031 0.29455 0.29996 0.30334 0.30914 0.32369 0.32513 0.35880 0.40425 0.43993 0.45153 0.46090 0.46840 0.49470 0.50443 0.51531 0.52821 0.53406 0.54329 0.55359 0.57059 0.57797 0.58188 0.59073 0.60781 0.61704 0.62077 0.62882 0.63752 0.65205 0.66093 0.67504 0.68180 0.94509 0.94737 0.96066 0.96534 0.97640 0.99287 0.99510 1.00047 1.01010 1.01721 1.02763 1.03456 1.04163 1.04916 1.05825 1.07297 1.07492 1.07795 1.08762 1.09386 1.09857 1.11137 1.11373 1.12564 1.12822 1.14349 1.14695 1.21610 1.24582 1.25494 1.26049 1.27190 1.29267 1.30053 1.30468 1.31360 1.33045 1.33566 1.34537 1.34834 1.36171 1.39176 1.39939 1.41451 1.41911 1.43846 1.45309 1.46196 1.47376 1.48061 1.50525 1.51505 1.55014 1.56150 1.57801 1.59299 1.60079 1.63356 1.64155 1.64976 1.68462 1.68772 1.71314 1.71705 1.72709 1.74856 1.76794 1.77754 1.80279 1.80520 1.81879 1.83984 2.01627 2.03374 2.04455 2.04655 2.05905 2.07581 2.19551 2.23834 2.28438 2.30038 2.32762 2.35571 2.35907 2.37068 2.39182 2.41024 2.43288 2.46857 2.54040 2.55559 2.57879 2.59322 2.61792 2.66442 2.69625 2.70182 2.71060 2.72510 2.73927 2.74878 2.78210 2.78312 2.80580 2.83636 2.84333 2.86521 3.06309 3.07259 3.08323 3.08719 3.09479 3.10322 3.11005 3.11334 3.12203 3.13183 3.13962 3.15075 3.16089 3.16586 3.17228 3.18036 3.18805 3.19405 3.28509 3.30481 3.30694 3.31500 3.32713 3.33291 3.34859 3.36458 3.37992 3.67917 3.69746 3.70114 3.71612 3.72335 3.72878 3.74172 3.75692 3.77172 3.89795 3.90515 3.91026 3.92129 3.92336 3.93389 3.93700 3.94372 3.95689 5.00142 5.00643 5.01374 5.02114 5.02942 5.03647 5.04155 5.05648 5.06742 5.36167 5.38125 5.41140 5.42012 5.44351 5.45026 5.46848 5.47668 5.50385 5.66001 5.66339 5.66788 5.67416 5.68170 5.68811 5.70060 5.74976 5.76769 49.88116 49.88953 49.91052 49.92478 49.92654 49.93236 49.93941 49.95026 49.97210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.775925 0.389534 0.389841 0.417242 0.300645 0.436000 -0.702388 0.389157 -0.775284 0.406479 0.302977 0.352991 -0.692280 0.399564 -0.745647 0.317494 -0.766018 0.337221 -0.773317 0.378588 0.409523 -0.773758 0.345905 0.423056 -0.746904 0.363557 0.391746 -0.00000 2.1374 -3.2463 0.2945 3.8979 -80.2930 -53.9545 -55.9864 0.4138 -17.4556 -5.9976 -16.8817 9.4568 7.4249 0.4138 -17.4556 -5.9976 53.5004 -39.6094 44.7484 -2.2539 -20.8351 -21.3986 9.4326 34.6394 -31.9256 21.6923 -1470.0943 -750.3218 -662.7610 9.8141 -149.9744 -30.3936 -38.4390 -58.8956 2.4064 -374.6858 -305.3558 -230.6986 -42.0645 -50.6451 -4.0752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF124 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3286317 RMSD=7.651e-10 PG=C01 [X(H18O9)] 0 0.744023961 -0.781085137 2.1079288341 0 0.2474830761 0.0632121083 2.0793781301 0 1.586297519 -0.5779441336 1.6475411664 0 -2.1365711144 -1.7469452174 0.0335838144 0 1.7522797465 -1.5035650244 -1.8496161019 0 -0.037968302 -1.7922980652 0.9793827482 0 3.011926787 -0.0129849206 0.6501159928 0 2.5434212562 0.7997343472 0.3449920615 0 -0.569345266 1.6549789932 1.7810235247 0 -1.23288708 1.5579860051 1.0524406276 0 3.0735450523 -0.5749163919 -0.1321947474 0 -0.9733655136 2.219952431 2.4504081573 0 0.8045900834 -1.4732088887 -2.0307334743 0 0.3779471881 -1.8234649957 -1.215821285 0 -3.0100177797 -1.3388514264 -0.1609726197 0 -3.5265632343 -1.4530149369 0.6461930491 0 -0.4746999038 -2.3146883394 0.2560320332 0 -0.3779308181 -3.2438506398 0.4995920062 0 -2.1543157552 1.303396772 -0.3918864725 0 -1.4401244671 1.2604690968 -1.0607874362 0 -2.494509809 0.3850015438 -0.3250471654 0 0.0407909308 1.1441039423 -2.1219859055 0 0.0166159189 1.4484259447 -3.0373518873 0 0.3257331075 0.1987617642 -2.1518202555 0 1.5355833215 2.2140036502 -0.0207081257 0 0.864662947 2.1412066653 0.6866413721 0 1.0571552601 1.91784461 -0.822457891 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.744,-.7811,2.1079;.2475,.0632,2.0794;1.5863,-.5779,1.6475;-2.1366,-1.7469,.0336;1.7523,-1.5036,-1.8496;-.038,-1.7923,.9794;3.0119,-.013,.6501;2.5434,.7997,.345;-.5693,1.655,1.781;-1.2329,1.558,1.0524;3.0735,-.5749,-.1322;-.9734,2.22,2.4504;.8046,-1.4732,-2.0307;.3779,-1.8235,-1.2158;-3.01,-1.3389,-.161;-3.5266,-1.453,.6462;-.4747,-2.3147,.256;-.3779,-3.2439,.4996;-2.1543,1.3034,-.3919;-1.4401,1.2605,-1.0608;-2.4945,.385,-.325;.0408,1.1441,-2.122;.0166,1.4484,-3.0374;.3257,.1988,-2.1518;1.5356,2.214,-.0207;.8647,2.1412,.6866;1.0572,1.9178,-.8225; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF124 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 567 A 513 A 513 720 567 45 45 605.0809002041 27 27 27 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) -0.0252814458 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979901 0.000000 0.981146 1.545959 0.000000 3.678807 3.625694 4.222697 0.000000 4.147375 4.489566 3.621386 4.327683 0.000000 1.705192 2.175865 2.135259 2.302331 3.360296 0.000000 2.803316 3.112996 1.829332 5.467519 3.171309 3.546298 0.000000 2.974015 2.970167 2.123845 5.337123 3.278322 3.712769 0.986464 0.000000 2.786793 1.813821 3.106535 4.133138 5.343022 3.578926 4.109327 3.533121 0.000000 3.239365 2.341035 3.586662 3.574533 5.167809 3.557748 4.544036 3.916112 0.990216 0.000000 3.238414 3.644844 2.319348 5.342887 2.357470 3.521241 0.965181 1.548678 4.680116 4.949545 0.000000 3.474614 2.505926 3.876170 4.788566 6.307451 4.374590 4.910154 4.337924 0.964626 1.568395 5.555053 0.000000 4.196574 4.423118 3.865523 3.603716 0.965319 3.142057 3.767166 3.719392 5.118862 4.779688 3.091850 6.072989 0.000000 3.502554 3.799330 3.348175 2.808856 1.546875 2.234475 3.701001 3.742538 4.688072 4.378814 3.162178 5.622856 0.984269 0.000000 4.421747 4.194790 4.997581 0.983515 5.055504 3.215447 6.219293 5.972456 4.323338 3.608633 6.131408 4.861311 4.250328 3.581321 0.000000 4.563560 4.312353 5.282972 1.547179 5.839332 3.520855 6.695189 6.481536 4.437635 3.806851 6.703609 4.823349 5.091683 4.341605 0.965075 0.000000 2.695691 3.082296 3.033198 1.770207 3.170349 0.993409 4.196392 4.337810 4.253565 4.025757 3.970840 5.062304 2.752084 1.770497 2.748452 3.195086 0.000000 3.148133 3.718001 3.504716 2.355993 3.617343 1.566135 4.685327 4.990870 5.067271 4.908587 4.408520 5.832098 3.306974 2.351912 3.315607 3.625255 0.965416 0.000000 4.358270 3.662492 4.657349 3.079923 5.026480 3.992823 5.432190 4.781778 2.712431 1.732030 5.561118 3.211442 4.376126 4.107127 2.786938 3.249381 4.041219 4.962634 0.000000 4.356514 3.760596 4.458031 3.275245 4.295763 3.930359 4.936561 4.249368 2.998297 2.144107 4.960256 3.669737 3.667770 3.583304 3.167128 3.824919 3.930370 4.883844 0.979459 0.000000 4.215119 3.661056 4.633720 2.191331 4.891443 3.532247 5.606263 5.099187 3.123241 2.205687 5.653483 3.658425 4.152875 3.731194 1.806748 2.320937 3.421346 4.281180 0.981656 1.555470 0.000000 4.700326 4.343099 4.423050 4.212547 3.164416 4.271668 4.225051 3.530967 3.983308 3.445365 4.013963 4.805492 2.728011 3.121101 4.395233 5.209017 4.228941 5.128562 2.799484 1.825594 3.198902 0.000000 5.654534 5.305944 5.340253 4.927196 3.624568 5.161340 4.970415 4.271510 4.858267 4.277811 4.677464 5.629461 3.189065 3.762154 5.020257 5.877158 5.024818 5.889236 3.425269 2.462565 3.846196 0.964931 0.000000 4.390960 4.234092 4.077676 3.824227 2.241490 3.728409 3.887328 3.393137 4.288239 3.813670 3.496847 5.191664 1.743402 2.228951 4.177914 5.039586 3.571537 4.401898 3.235464 2.331486 3.365346 0.987803 1.562492 0.000000 3.758752 3.270393 3.252783 5.401554 4.148756 4.418903 2.754827 1.774720 2.826565 3.040795 3.186821 3.521544 4.262639 4.366872 5.771043 6.286264 4.962547 5.806929 3.818682 3.293301 4.436161 2.791856 3.463165 3.172787 0.000000 3.251830 2.576565 2.972855 4.954959 4.528226 4.046344 3.041812 2.175891 1.868280 2.207639 3.595411 2.548612 4.522359 4.424351 5.276590 5.674763 4.672721 5.529726 3.313515 3.023450 3.923240 3.092146 3.881656 3.481437 0.977638 0.000000 3.996178 3.537779 3.551035 4.935927 3.639271 4.267445 3.117324 2.195927 3.081025 2.981449 3.279657 3.863410 3.608734 3.822755 5.252193 5.876232 4.628613 5.518187 3.297951 2.593328 3.900173 1.822209 2.491753 2.292908 0.979493 1.537636 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6417,-.7732,-2.1538;-.501,.1876,-2.0219;-1.4361,-.974,-1.6142;2.618,-.783,-.4486;-.8171,-2.3138,1.6928;.5941,-1.5286,-1.254;-2.8379,-1.1391,-.4504;-2.6776,-.2522,-.0494;-.3157,1.9221,-1.5249;.4181,2.0034,-.8649;-2.588,-1.7721,.234;-.2388,2.6779,-2.1194;.0635,-1.9378,1.8158;.489,-1.9901,.9298;3.2894,-.0931,-.2471;3.7094,.1042,-1.0933;1.2796,-1.9234,-.653;1.512,-2.7787,-1.0357;1.5345,1.9537,.4583;.9757,1.5528,1.1558;2.1854,1.2573,.2236;-.212,.7368,2.2766;-.1942,.9111,3.2255;-.1133,-.2405,2.1726;-2.2419,1.3869,.4734;-1.6838,1.67,-.2777;-1.5941,1.2051,1.1852; 0.7692354 0.6237594 0.5865695 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= 513 RedAO= T EigKep= 1.35D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.335713607396 -688.352723186478 -0.017009579082 -688.352796018627 -0.000072832149 -688.352809569950 -0.000013551323 -688.352816956585 -0.000007386635 -688.352817011599 -0.000000055014 -688.352817026490 -0.000000014891 -688.352817026765 -0.000000000275 -688.352817027 8 6.859000376935e+02 -2.837412220908e+03 8.580937370159e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT1138.900S Fri Sep 30 08:33:40 2022 -19.12975 -19.12808 -19.12604 -19.12518 -19.12221 -19.12090 -19.11410 -19.11386 -19.11210 -1.02749 -1.01965 -1.01781 -1.01272 -1.00861 -1.00301 -0.99832 -0.99314 -0.98875 -0.53955 -0.53779 -0.53703 -0.53261 -0.52984 -0.52730 -0.52404 -0.52099 -0.51854 -0.44090 -0.42717 -0.41965 -0.41033 -0.40034 -0.39604 -0.38725 -0.38360 -0.36839 -0.32854 -0.32805 -0.32732 -0.32490 -0.32287 -0.32133 -0.31734 -0.31537 -0.31416 0.00003 0.03491 0.04282 0.04927 0.07243 0.08081 0.09370 0.09875 0.10508 0.12088 0.12322 0.13428 0.13504 0.13856 0.14424 0.14845 0.15362 0.16970 0.17267 0.17799 0.18407 0.19130 0.20396 0.20837 0.20877 0.21443 0.21981 0.22404 0.22967 0.23933 0.24195 0.24807 0.25418 0.25852 0.26562 0.26863 0.27356 0.27581 0.28244 0.28538 0.29011 0.29768 0.30103 0.30557 0.31437 0.31659 0.34557 0.38366 0.41042 0.42903 0.44672 0.44952 0.46837 0.48220 0.49233 0.49366 0.50158 0.51343 0.51833 0.52337 0.53843 0.54479 0.55316 0.55915 0.56634 0.56920 0.57335 0.58091 0.58619 0.58874 0.59673 0.61007 0.62423 0.62755 0.64072 0.65614 0.66056 0.67816 0.68113 0.68739 0.69665 0.71991 0.72596 0.73577 0.75856 0.77045 0.77367 0.79685 0.81407 0.82007 0.83935 0.84231 0.84782 0.85125 0.86494 0.87813 0.88028 0.88193 0.88762 0.89057 0.90377 0.90786 0.91571 0.92036 0.92552 0.92856 0.93265 0.94584 0.96030 0.96476 0.96887 0.98042 0.98274 0.99311 0.99662 1.01254 1.01796 1.01907 1.02787 1.03322 1.03948 1.05459 1.06176 1.06311 1.06605 1.07624 1.08088 1.08966 1.09968 1.10471 1.10844 1.12300 1.13259 1.14001 1.14638 1.16431 1.17421 1.17670 1.18381 1.19705 1.21158 1.21770 1.24187 1.25635 1.26404 1.26930 1.27648 1.29509 1.30896 1.31826 1.33183 1.33587 1.34495 1.36328 1.37720 1.39412 1.40052 1.40598 1.42634 1.42902 1.43920 1.44714 1.45678 1.47591 1.49659 1.50515 1.53570 1.54754 1.55678 1.56286 1.57147 1.57753 1.58048 1.58542 1.59594 1.62016 1.63485 1.65107 1.66334 1.68511 1.71859 1.72775 1.75462 1.77006 1.79249 1.80786 1.84501 1.85307 1.87325 1.90159 1.93649 2.00954 2.02114 2.05548 2.10107 2.12989 2.15629 2.20872 2.22321 2.22618 2.23662 2.25621 2.27065 2.28250 2.30103 2.35579 2.37065 2.69670 2.69942 2.71931 2.73067 2.74343 2.75244 2.76204 2.78509 2.79736 2.79962 2.83614 2.85588 2.86059 2.88604 2.91596 2.93813 2.98630 3.01618 3.08423 3.09746 3.11643 3.12526 3.14371 3.16804 3.18792 3.19859 3.21385 3.22645 3.24176 3.25607 3.27915 3.29772 3.30360 3.30706 3.32165 3.34755 3.36084 3.36952 3.37734 3.38434 3.39730 3.40600 3.41189 3.41971 3.43248 3.44028 3.44578 3.46732 3.46880 3.48689 3.48823 3.50025 3.50387 3.53041 3.53734 3.53971 3.54487 3.56390 3.58050 3.59284 3.60908 3.62229 3.63619 3.76967 3.82507 3.83280 3.84336 3.84941 3.88471 3.95056 3.95424 3.98195 4.01972 4.02857 4.03340 4.06175 4.06523 4.10428 4.13377 4.13995 4.15730 4.16334 4.18639 4.18929 4.19850 4.21339 4.22266 4.26034 4.26755 4.27246 4.28684 4.33633 4.34669 4.35680 4.36496 4.37949 4.38823 4.39641 4.42588 4.62155 4.63969 4.64818 4.65091 4.65517 4.70733 4.73278 4.75257 4.79228 4.83333 4.85248 4.85873 4.86807 4.87863 4.88254 4.88990 4.90515 4.91971 5.01614 5.01940 5.03315 5.05774 5.06050 5.06808 5.14477 5.15246 5.16345 5.17740 5.18320 5.20894 5.21482 5.21914 5.22485 5.26461 5.27387 5.27664 5.28288 5.28472 5.30397 5.31363 5.31911 5.34475 5.34651 5.35510 5.36031 5.36732 5.37875 5.38927 5.39518 5.40306 5.41068 5.41934 5.43374 5.43945 5.44956 5.45897 5.47181 5.47460 5.47782 5.48702 5.54514 5.55468 5.56336 5.57516 5.57889 5.58512 5.59093 5.59638 5.59944 5.60326 5.60721 5.62687 5.63227 5.64949 5.68493 5.70060 5.70679 5.72777 5.73176 5.75370 5.76633 5.78393 5.79317 5.83308 5.87016 5.90909 5.91264 5.94667 5.95527 5.97368 6.92730 6.94663 6.95139 6.96675 6.97027 6.98148 6.99582 7.00001 7.01539 7.02091 7.03005 7.04020 7.06773 7.07053 7.09387 7.11630 7.12699 7.17609 14.36612 14.37286 14.37547 14.38156 14.38398 14.39074 14.39245 14.39697 14.40225 14.40674 14.40932 14.41058 14.41319 14.41967 14.43042 14.43169 14.44335 14.45219 14.45846 14.46067 14.46634 14.46989 14.47572 14.48374 14.49607 14.51097 14.52391 14.66758 14.67166 14.67255 14.67811 14.67951 14.68652 14.69098 14.70032 14.70670 15.04593 15.05972 15.06471 15.06781 15.07113 15.07324 15.07714 15.07979 15.09010 50.00885 50.01282 50.02638 50.03467 50.04592 50.05942 50.07440 50.09171 50.10729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.874306 0.423202 0.436923 0.496497 0.289595 0.515912 -0.756114 0.460629 -0.774568 0.475010 0.284936 0.315352 -0.762873 0.473913 -0.808073 0.295896 -0.810138 0.301726 -0.876634 0.430152 0.454283 -0.782418 0.308999 0.486452 -0.815402 0.385115 0.425935 -0.00000 2.0748 -3.1417 0.2987 3.7767 -78.8359 -53.4312 -55.2892 0.4132 -16.6543 -5.8045 -16.3171 9.0875 7.2295 0.4132 -16.6543 -5.8045 51.4161 -38.1775 43.7373 -2.1169 -19.9128 -20.9400 8.9271 33.5177 -31.2609 20.6835 -1445.9685 -746.7526 -655.0746 10.8316 -142.5898 -28.8921 -37.5419 -56.6323 2.6628 -369.5184 -304.0396 -227.7408 -40.2428 -48.7410 -4.2419 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF124 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.352817 RMSD=7.588e-09 Dipole=-0.2585918,-1.416569,-0.3664956 Quadrupole=-7.2899,4.055452,3.234448,-4.631127,-14.8264057,-1.2618545 PG=C01 [X(H18O9)] 0 0.744023961 -0.781085137 2.1079288341 0 0.2474830761 0.0632121083 2.0793781301 0 1.586297519 -0.5779441336 1.6475411664 0 -2.1365711144 -1.7469452174 0.0335838144 0 1.7522797465 -1.5035650244 -1.8496161019 0 -0.037968302 -1.7922980652 0.9793827482 0 3.011926787 -0.0129849206 0.6501159928 0 2.5434212562 0.7997343472 0.3449920615 0 -0.569345266 1.6549789932 1.7810235247 0 -1.23288708 1.5579860051 1.0524406276 0 3.0735450523 -0.5749163919 -0.1321947474 0 -0.9733655136 2.219952431 2.4504081573 0 0.8045900834 -1.4732088887 -2.0307334743 0 0.3779471881 -1.8234649957 -1.215821285 0 -3.0100177797 -1.3388514264 -0.1609726197 0 -3.5265632343 -1.4530149369 0.6461930491 0 -0.4746999038 -2.3146883394 0.2560320332 0 -0.3779308181 -3.2438506398 0.4995920062 0 -2.1543157552 1.303396772 -0.3918864725 0 -1.4401244671 1.2604690968 -1.0607874362 0 -2.494509809 0.3850015438 -0.3250471654 0 0.0407909308 1.1441039423 -2.1219859055 0 0.0166159189 1.4484259447 -3.0373518873 0 0.3257331075 0.1987617642 -2.1518202555 0 1.5355833215 2.2140036502 -0.0207081257 0 0.864662947 2.1412066653 0.6866413721 0 1.0571552601 1.91784461 -0.822457891