Gaussian 16 GINC-CIBELES2-140 LAMSABHI Optimization basicity/ CONF110 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6671,.9917,-3.1256;-2.23,1.5698,-3.76;-3.2061,1.5892,-2.5965;1.2563,1.3056,.1805;-.9025,-1.2091,-.3482;.8978,-1.9627,.8362;-1.3619,-.8283,2.8112;-1.2272,-1.2499,1.9361;.3432,1.762,.1169;-.117,1.7281,1.0578;-2.3089,-.888,2.9712;-.1882,1.1662,-.5268;-.8177,-1.8867,.3593;-1.2609,-2.6771,.0352;2.5204,.4473,.0811;2.3123,-.4203,.5229;1.821,-1.8718,1.1511;1.7358,-1.7371,2.1006;-.7782,1.701,2.3416;-1.0049,.7528,2.5495;-.1384,1.9652,3.0121;1.651,-.5048,-2.5705;1.7132,-1.4627,-2.4974;2.1485,-.1758,-1.8061;-.7532,.1048,-1.4667;-1.4514,.4183,-2.0934;.0441,-.1364,-1.9958;3.2941,.8064,.5286; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228892/Gau-15919.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228892/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #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 basicity/ CONF110 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 28 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 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 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 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 -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 4 4 5 5 6 6 7 7 7 8 9 9 10 12 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 25 13 17 8 11 20 13 10 12 19 25 14 16 28 17 18 20 21 23 24 27 26 27 0.9631 0.9631 1.6948 1.0228 1.5312 0.9833 1.7319 1.7822 0.9797 0.9807 0.9623 1.6419 1.7491 1.0479 1.0255 1.4443 1.5261 0.9624 0.9956 0.9633 1.6562 0.9628 0.9968 0.9637 0.9627 0.9697 1.7459 0.9892 0.9869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 4 4 10 5 5 5 6 6 8 4 4 16 6 6 16 10 10 20 23 23 24 5 5 5 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 26 26 11 20 20 10 12 12 6 8 14 8 14 14 16 28 28 16 18 18 20 21 21 24 27 27 12 26 27 26 27 27 104.0965 106.1873 106.064 104.8799 103.9999 107.471 108.7727 104.0274 108.5022 107.7543 112.1846 106.4989 89.979 119.8914 119.6506 106.6881 115.0899 106.6506 103.8243 104.2755 106.1238 107.9032 108.0163 105.4627 104.1576 104.1492 98.1112 99.3145 126.068 103.3265 115.532 101.6005 107.9379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 13 7 9 9 15 7 1 22 9 13 13 7 9 9 15 7 1 22 4 5 6 8 10 12 16 20 26 27 4 5 6 8 10 12 16 20 26 27 15 25 17 13 19 25 17 19 25 25 15 25 17 13 19 25 17 19 25 25 5 15 4 4 5 6 1 1 11 4 5 15 4 4 5 6 1 1 11 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.3223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.6194 173.1442 173.655 180.214 171.2756 173.8119 177.4554 178.6213 167.2952 173.9173 181.5514 175.0712 177.6624 181.4486 186.4117 179.1393 181.5166 181.705 185.0613 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 2 3 3 3 11 11 11 20 20 20 8 8 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 8 8 14 14 6 6 6 8 8 8 14 14 14 4 4 28 28 23 23 23 24 24 24 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 13 13 13 13 13 13 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 17 17 17 17 25 25 25 25 25 25 5 12 27 5 12 27 5 6 14 5 6 14 10 21 10 21 16 28 16 28 20 21 20 21 5 26 27 5 26 27 16 18 16 18 16 18 12 26 27 12 26 27 12 26 27 6 18 6 18 5 12 26 5 12 26 -166.3803 70.1237 -42.8727 83.5087 -39.9873 -152.9837 87.4541 -164.1912 -39.5847 -25.3507 83.0041 -152.3895 -13.7098 -128.6816 -124.229 120.7993 46.4253 -73.213 -67.1092 173.2525 -67.7502 46.1336 45.0922 158.9759 71.0662 -149.799 -33.6529 -42.291 96.8439 -147.0101 16.7605 125.7456 -95.7773 13.2079 139.7917 -111.2232 -58.4154 170.5675 44.7765 35.6425 -95.3746 138.8344 172.3745 41.3574 -84.4336 37.3746 -71.7668 161.6126 52.4712 28.2888 128.5548 -110.1369 -77.2504 23.0156 144.3239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 610.4927231124 28 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= 312 RedAO= T EigKep= 1.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 28 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00188 0.00225 0.00255 0.00275 0.00359 0.00379 0.00474 0.00546 0.00723 0.00796 0.00894 0.01076 0.01413 0.01614 0.01650 0.01940 0.01976 0.02220 0.02475 0.02551 0.03043 0.03276 0.03580 0.03766 0.03859 0.04061 0.04239 0.04393 0.04542 0.04807 0.05228 0.05700 0.05905 0.06024 0.06224 0.06405 0.06853 0.07044 0.07162 0.07510 0.07702 0.08135 0.08477 0.08635 0.08960 0.09380 0.09442 0.09526 0.10552 0.10681 0.11066 0.11673 0.12464 0.14041 0.15067 0.15997 0.16771 0.34528 0.38793 0.41726 0.43615 0.46673 0.47130 0.49369 0.49685 0.50402 0.50868 0.52000 0.54673 0.54698 0.54813 0.54876 0.54900 0.54943 0.55000 0.56902 0.71220 -5.68323406e-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 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 1.82621 1.82626 3.31220 1.91864 2.98303 1.85961 3.33288 3.37640 1.85717 1.85711 1.82408 3.23476 3.34708 1.95045 1.93581 2.85532 2.92144 1.82378 1.87543 1.82452 3.23060 1.82469 1.87369 1.82554 1.82403 1.84880 3.35640 1.86220 1.86337 1.82737 1.92358 1.91992 1.83972 1.82497 1.92600 1.90349 1.83048 1.90502 1.93500 1.98846 1.86127 1.51377 2.06461 2.08634 1.83479 2.05548 1.87265 1.80354 1.83101 1.92446 1.88661 1.92718 1.84943 1.83541 1.96779 1.71248 1.69373 2.20080 1.84760 2.02517 1.75184 1.88799 2.96856 2.94270 3.05586 3.00408 3.14108 3.01995 2.95356 3.06346 3.09005 2.83932 3.03971 3.21008 3.12441 3.06589 3.17207 3.29194 3.12836 3.17896 3.14456 3.20002 -2.96204 1.22962 -0.73869 1.31539 -0.77614 -2.74446 1.49711 -2.86294 -0.77055 -0.54114 1.38200 -2.80880 -0.18194 -2.24143 -2.13992 2.08377 0.69694 -1.41837 -1.30069 2.86718 -1.24980 0.77259 0.74555 2.76794 1.24649 -2.62989 -0.61727 -0.75491 1.65190 -2.61867 0.17037 2.16656 -1.82084 0.17536 2.32960 -1.95739 -0.91100 3.13062 0.86249 0.69227 -1.54929 2.46576 3.10508 0.86351 -1.40462 0.74700 -1.17946 2.96527 1.03881 0.73385 2.43093 -1.76280 -1.14750 0.54958 2.63903 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 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 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00012 0.00002 -0.00015 0.00002 -0.00018 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00005 -0.00012 0.00021 0.00000 0.00002 0.00000 -0.00008 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00017 -0.00000 0.00000 0.00000 -0.00024 -0.00019 -0.00000 0.00004 -0.00025 -0.00016 -0.00000 -0.00000 -0.00002 -0.00007 -0.00001 0.00000 -0.00001 0.00010 0.00026 0.00035 -0.00002 0.00003 0.00002 -0.00023 0.00027 0.00018 0.00002 -0.00001 0.00038 0.00005 -0.00008 -0.00009 0.00031 -0.00019 -0.00002 0.00010 -0.00009 0.00006 0.00005 -0.00001 -0.00010 0.00018 0.00001 -0.00015 -0.00005 -0.00019 0.00011 -0.00010 0.00023 -0.00013 -0.00009 0.00014 0.00021 0.00014 0.00009 0.00014 -0.00050 -0.00002 0.00006 -0.00024 0.00025 0.00032 -0.00045 -0.00050 -0.00050 -0.00020 -0.00025 -0.00026 0.00032 -0.00000 0.00042 0.00010 0.00031 -0.00008 0.00039 0.00001 -0.00037 -0.00012 -0.00051 -0.00026 0.00006 -0.00025 -0.00026 0.00021 -0.00010 -0.00011 -0.00003 -0.00023 0.00002 -0.00018 -0.00014 -0.00034 0.00002 0.00045 0.00003 0.00003 0.00045 0.00003 0.00009 0.00051 0.00009 -0.00027 -0.00021 0.00025 0.00031 0.00034 0.00023 0.00001 0.00028 0.00018 -0.00004 -0.00001 -0.00001 -0.00010 -0.00002 0.00011 0.00002 -0.00031 -0.00013 -0.00000 0.00001 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0.00005 0.00002 -0.00000 -0.00008 -0.00011 0.00017 0.00014 0.00010 0.00008 0.00005 0.00002 -0.00000 -0.00000 0.00002 0.00000 -0.00004 0.00004 -0.00049 -0.00015 0.00000 0.00001 -0.00000 -0.00016 -0.00022 -0.00001 -0.00004 -0.00005 0.00019 -0.00000 0.00001 -0.00000 -0.00014 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00013 -0.00001 -0.00001 -0.00001 -0.00029 -0.00023 -0.00001 -0.00001 -0.00029 -0.00015 -0.00004 -0.00004 -0.00003 -0.00010 -0.00002 -0.00002 -0.00005 0.00020 0.00030 0.00023 -0.00002 0.00012 0.00002 -0.00028 0.00036 0.00011 -0.00001 0.00000 0.00061 0.00009 -0.00014 -0.00004 0.00028 -0.00027 0.00007 0.00013 -0.00010 0.00024 -0.00018 0.00003 -0.00012 0.00003 -0.00001 -0.00018 -0.00008 -0.00016 0.00008 -0.00042 0.00021 0.00013 -0.00015 0.00010 0.00017 0.00008 0.00014 0.00007 -0.00050 0.00013 0.00013 -0.00016 0.00048 0.00047 -0.00042 -0.00045 -0.00044 -0.00003 -0.00006 -0.00005 0.00041 0.00012 0.00057 0.00028 0.00017 -0.00019 0.00032 -0.00004 -0.00015 0.00006 -0.00037 -0.00015 0.00010 -0.00026 -0.00017 0.00031 -0.00005 0.00004 -0.00013 -0.00040 -0.00003 -0.00030 -0.00030 -0.00056 -0.00017 0.00029 -0.00007 -0.00011 0.00035 -0.00000 0.00003 0.00049 0.00014 -0.00024 -0.00021 0.00017 0.00020 0.00050 0.00037 0.00012 0.00036 0.00023 -0.00003 1.82621 1.82626 3.31221 1.91865 2.98299 1.85965 3.33239 3.37624 1.85717 1.85713 1.82408 3.23460 3.34686 1.95045 1.93577 2.85527 2.92163 1.82377 1.87544 1.82452 3.23046 1.82468 1.87369 1.82553 1.82403 1.84880 3.35627 1.86219 1.86336 1.82736 1.92329 1.91969 1.83972 1.82497 1.92572 1.90334 1.83044 1.90498 1.93497 1.98836 1.86125 1.51375 2.06456 2.08654 1.83509 2.05571 1.87264 1.80367 1.83103 1.92418 1.88697 1.92728 1.84942 1.83542 1.96840 1.71257 1.69359 2.20076 1.84787 2.02490 1.75191 1.88812 2.96847 2.94295 3.05568 3.00411 3.14097 3.01998 2.95355 3.06328 3.08998 2.83917 3.03979 3.20966 3.12463 3.06603 3.17193 3.29204 3.12853 3.17904 3.14471 3.20009 -2.96253 1.22976 -0.73857 1.31523 -0.77566 -2.74399 1.49669 -2.86339 -0.77099 -0.54117 1.38194 -2.80885 -0.18153 -2.24132 -2.13934 2.08405 0.69711 -1.41856 -1.30038 2.86714 -1.24996 0.77265 0.74518 2.76779 1.24659 -2.63015 -0.61745 -0.75459 1.65185 -2.61863 0.17024 2.16617 -1.82087 0.17506 2.32931 -1.95795 -0.91118 3.13091 0.86242 0.69216 -1.54894 2.46576 3.10511 0.86401 -1.40448 0.74676 -1.17967 2.96544 1.03901 0.73436 2.43130 -1.76269 -1.14714 0.54981 2.63900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001518 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.819717e-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 4 4 5 5 6 6 7 7 7 8 9 9 10 12 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 25 13 17 8 11 20 13 10 12 19 25 14 16 28 17 18 20 21 23 24 27 26 27 0.9664 0.9664 1.7527 1.0153 1.5785 0.9841 1.7637 1.7867 0.9828 0.9827 0.9653 1.7118 1.7712 1.0321 1.0244 1.511 1.546 0.9651 0.9924 0.9655 1.7096 0.9656 0.9915 0.966 0.9652 0.9783 1.7761 0.9854 0.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 4 4 10 5 5 5 6 6 8 4 4 16 6 6 16 10 10 20 23 23 24 5 5 5 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 26 26 11 20 20 10 12 12 6 8 14 8 14 14 16 28 28 16 18 18 20 21 21 24 27 27 12 26 27 26 27 27 104.7007 110.2132 110.0032 105.4084 104.5632 110.3519 109.0622 104.8788 109.1496 110.8671 113.9302 106.6428 86.7326 118.2935 119.5382 105.1258 117.7703 107.2951 103.3354 104.9093 110.2635 108.0947 110.419 105.9643 105.1614 112.7459 98.1181 97.0436 126.0968 105.8595 116.0337 100.373 108.1737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 13 7 9 9 15 7 1 22 9 13 13 7 9 9 15 7 1 4 5 6 8 10 12 16 20 26 27 4 5 6 8 10 12 16 20 26 15 25 17 13 19 25 17 19 25 25 15 25 17 13 19 25 17 19 25 5 15 4 4 5 6 1 1 11 4 5 15 4 4 5 6 1 1 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.6045 175.0879 172.121 179.9708 173.0304 169.2263 175.5234 177.047 162.6813 174.1624 183.924 179.0158 175.6627 181.7464 188.614 179.242 182.1412 180.1703 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 2 2 2 3 3 3 11 11 11 20 20 20 8 8 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 8 8 14 14 6 6 6 8 8 8 14 14 14 4 4 28 28 23 23 23 24 24 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 25 25 25 25 25 25 13 13 13 13 13 13 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 17 17 17 17 25 25 25 25 25 5 12 27 5 12 27 5 6 14 5 6 14 10 21 10 21 16 28 16 28 20 21 20 21 5 26 27 5 26 27 16 18 16 18 16 18 12 26 27 12 26 27 12 26 27 6 18 6 18 5 12 26 5 12 -169.7121 70.4522 -42.3241 75.3661 -44.4696 -157.2458 85.7779 -164.0343 -44.1492 -31.005 79.1828 -160.9321 -10.4243 -128.4247 -122.6081 119.3915 39.9317 -81.2666 -74.5242 164.2775 -71.6085 44.2659 42.7166 158.5911 71.4187 -150.6818 -35.3672 -43.2529 94.6467 -150.0388 9.7617 124.135 -104.3262 10.0472 133.4765 -112.1501 -52.1967 179.3711 49.4168 39.6643 -88.7679 141.2778 177.9079 49.4757 -80.4787 42.8002 -67.5778 169.8975 59.5195 42.0466 139.2823 -101.0011 -65.7471 31.4886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0255350050 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.667,.9917,-3.1256;-2.23,1.5698,-3.76;-3.2061,1.5892,-2.5965;1.2563,1.3056,.1805;-.9025,-1.2091,-.3482;.8978,-1.9627,.8362;-1.3619,-.8282,2.8112;-1.2272,-1.2499,1.9361;.3432,1.762,.1169;-.117,1.7281,1.0578;-2.3089,-.888,2.9712;-.1882,1.1662,-.5268;-.8177,-1.8867,.3593;-1.2609,-2.6771,.0352;2.5204,.4473,.0811;2.3123,-.4203,.5229;1.821,-1.8718,1.1511;1.7358,-1.7371,2.1006;-.7782,1.701,2.3416;-1.0049,.7528,2.5495;-.1384,1.9652,3.0121;1.651,-.5048,-2.5705;1.7132,-1.4627,-2.4974;2.1485,-.1758,-1.8061;-.7532,.1048,-1.4667;-1.4514,.4183,-2.0934;.0441,-.1364,-1.9958;3.2941,.8064,.5286; 0.000000 0.963109 0.000000 0.963095 1.518867 0.000000 5.140186 5.267961 5.263553 0.000000 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3.86823 3.87669 3.88444 3.90519 3.91071 3.92063 3.92781 3.94060 3.96156 3.97931 4.95866 4.97670 4.98833 5.00171 5.00443 5.01580 5.03409 5.04908 5.16538 5.35577 5.38056 5.38739 5.40113 5.41656 5.43664 5.48215 5.49617 5.59127 5.64121 5.65230 5.66705 5.67219 5.67959 5.69730 5.72364 5.76259 5.82960 49.86453 49.86900 49.88012 49.88877 49.89376 49.92883 49.93536 49.95139 49.98870 1-A. 0.8947 -1.7613 0.7123 2.1000 -36.6098 -45.7499 -44.1190 8.9647 2.9999 5.1087 5.5498 -3.5904 -1.9594 8.9647 2.9999 5.1087 -33.2363 -28.0270 -21.0956 2.0096 -39.5609 53.9924 19.5943 6.2289 1.7932 37.8243 -1119.0466 -909.1213 -469.6754 153.7286 -80.3449 49.3158 77.6575 52.4439 47.9207 -338.9957 -302.0692 -233.2860 -65.3164 -2.2601 -25.2296 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 0 143.9946 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4.252784 5.092169 5.899997 5.960346 6.362109 0.000000 5.236889 5.331056 6.012602 3.899400 3.740819 4.037034 6.584827 5.759289 4.404388 5.215346 7.245828 3.887022 4.256240 4.493687 3.279106 3.484898 4.222378 5.142122 6.525404 6.466267 6.978198 0.965236 0.000000 5.255675 5.339919 5.860010 2.484222 3.531595 3.542410 5.866962 5.191845 3.138033 3.981155 6.614529 2.901594 4.052803 4.601033 1.859216 2.345214 3.574781 4.363343 5.348837 5.436251 5.697279 0.978342 1.543630 0.000000 2.737336 3.214229 3.187102 2.885529 1.763687 3.607106 4.490185 3.754677 2.558958 3.104073 4.888596 1.545961 2.733871 3.243928 3.675593 3.806890 4.288555 4.849892 4.232522 4.182716 5.006493 2.732217 3.265960 2.932242 0.000000 1.752740 2.275191 2.272644 3.665903 2.475796 4.539742 5.091715 4.392004 3.165210 3.691016 5.341556 2.167570 3.451280 3.818989 4.570509 4.772978 5.259484 5.800570 4.751446 4.755105 5.593832 3.305859 3.847026 3.686207 0.985436 0.000000 3.211816 3.486285 3.841133 2.882259 2.243526 3.662998 5.161271 4.384021 2.846287 3.591153 5.660381 1.977688 3.133278 3.575163 3.309653 3.541715 4.213690 4.915459 4.870554 4.859850 5.541475 1.776128 2.326376 2.145355 0.986054 1.596724 0.000000 7.097622 7.220935 7.456433 2.200960 4.780977 3.732695 5.699077 5.379930 3.200617 3.671310 6.606569 3.709836 4.965307 5.746648 0.965494 1.576970 3.208625 3.558325 4.724524 4.963291 4.620946 3.514788 3.945628 2.545365 4.600782 5.465513 4.212064 0.000000 H19O9(1+) 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 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 1.65D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 3.52012579e-01 -6.92957881e-01 2.80224851e-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 28 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 1 -0.000543415 -0.002135794 -0.000349066 0.001719146 0.001484722 -0.003279639 -0.002936221 0.001685607 0.002250456 -0.001290065 0.000841990 -0.000192365 -0.000415878 0.001464049 -0.001693517 -0.003123363 -0.000268824 -0.000849244 0.001338279 -0.000152331 0.002057239 0.000739494 -0.001647198 -0.002710054 -0.000146040 0.000459749 0.000117040 0.001184297 0.000360999 -0.003139801 -0.003245376 -0.000433909 0.001297720 0.000441686 0.000523404 0.000900087 0.001452753 0.000154622 0.001802533 -0.001153718 -0.002464126 -0.000504291 0.000362123 -0.000711885 -0.002639036 0.000588143 0.000152089 -0.000128421 0.001850424 -0.001346412 -0.001013149 0.000361533 -0.000162085 0.003462242 -0.001689904 0.000860619 0.001353845 -0.000131828 -0.000023611 0.000220028 0.001322592 0.001564349 0.002171683 -0.000820887 0.001362243 -0.002055049 0.000480737 -0.003640930 -0.000900332 0.001838003 0.002292983 0.004021007 -0.000947221 -0.000584029 -0.000984009 0.000864408 -0.000633511 0.000518509 -0.000215282 0.000155259 -0.000299123 0.002115579 0.000841961 0.000564707 0.004021007 0.001568003 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.767047539263 -688.767047893515 -0.000000354252 -688.767047892364 0.000000001151 -688.767047898435 -0.000000006071 -688.767047898550 -0.000000000115 -688.767047899 5 6.863505095034e+02 -2.822882393788e+03 8.432924287168e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT14009.200S Tue Aug 1 12:23:58 2023 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 28 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 H -0.636719 0.322895 0.323836 0.474333 0.411789 0.388980 -0.748825 0.426537 -0.677790 0.545172 0.327775 0.470298 -0.743580 0.352451 -0.772692 0.447930 -0.686799 0.309154 -0.751252 0.465392 0.327161 -0.644319 0.307370 0.356595 -0.926678 0.538527 0.433162 0.359295 1.00000 -19.17661 -19.14215 -19.14152 -19.13743 -19.13568 -19.13316 -19.12979 -19.12942 -19.12868 -1.08180 -1.03466 -1.03225 -1.03049 -1.02497 -1.02072 -1.01190 -1.00810 -1.00677 -0.58236 -0.57178 -0.55354 -0.54885 -0.54566 -0.54365 -0.54206 -0.53921 -0.53388 -0.53299 -0.44955 -0.43922 -0.42630 -0.41987 -0.41270 -0.40333 -0.39642 -0.39075 -0.37815 -0.34540 -0.34155 -0.33831 -0.33544 -0.33244 -0.32921 -0.32882 -0.32835 -0.00089 0.02745 0.03715 0.04770 0.06050 0.07452 0.07914 0.09733 0.10013 0.10921 0.12276 0.12744 0.13249 0.13402 0.13815 0.14539 0.15111 0.15490 0.15704 0.16878 0.17127 0.18228 0.18735 0.19131 0.19802 0.20166 0.20994 0.21221 0.22078 0.22607 0.23275 0.23755 0.24316 0.25303 0.25901 0.26362 0.26985 0.27561 0.27811 0.28319 0.28542 0.29212 0.29648 0.29962 0.30945 0.31818 0.32516 0.35148 0.36191 0.38413 0.41039 0.41895 0.44811 0.45723 0.47626 0.48342 0.49571 0.50451 0.51904 0.52774 0.53083 0.55177 0.55700 0.56418 0.57114 0.58764 0.58952 0.60551 0.61766 0.62669 0.64994 0.65595 0.66922 0.69182 0.90829 0.92968 0.93207 0.94049 0.94446 0.95343 0.95907 0.98204 0.99658 1.00903 1.01450 1.02347 1.02703 1.04033 1.04713 1.05336 1.05570 1.07178 1.07707 1.08571 1.09217 1.09886 1.10529 1.11757 1.12603 1.13471 1.15516 1.19555 1.21572 1.22363 1.25268 1.27224 1.27933 1.28946 1.29598 1.30508 1.31888 1.32611 1.32720 1.33826 1.35436 1.35749 1.37578 1.38790 1.39918 1.41673 1.44023 1.44165 1.46192 1.47152 1.49611 1.52579 1.55243 1.56410 1.57750 1.57915 1.59182 1.60635 1.60831 1.62813 1.63437 1.65061 1.67568 1.67812 1.70502 1.72964 1.75747 1.77076 1.77996 1.78752 1.83740 1.88317 1.91638 1.96697 2.00533 2.02538 2.02953 2.03440 2.04641 2.04992 2.07858 2.14423 2.21351 2.23531 2.24307 2.27522 2.29746 2.32477 2.34336 2.36314 2.38844 2.43446 2.44611 2.55006 2.55989 2.56506 2.57677 2.58863 2.59947 2.61016 2.63584 2.67489 2.69263 2.71305 2.72875 2.75257 2.78571 2.79075 2.80947 2.82346 2.86245 2.89677 3.06832 3.07955 3.08892 3.09171 3.10597 3.11262 3.11755 3.12020 3.13324 3.14052 3.14590 3.16272 3.17484 3.18201 3.19159 3.21399 3.26359 3.28285 3.29006 3.29480 3.29986 3.30529 3.32178 3.32566 3.33737 3.37557 3.52607 3.64887 3.66624 3.67381 3.70027 3.72105 3.73299 3.74598 3.75235 3.85499 3.86898 3.86966 3.89800 3.90706 3.91187 3.92288 3.93064 3.93776 3.96342 4.95708 4.96919 4.99106 4.99964 5.00610 5.01249 5.02801 5.04286 5.13897 5.36100 5.37334 5.38233 5.39907 5.40161 5.43333 5.46813 5.48058 5.58780 5.63292 5.64959 5.65294 5.65754 5.66725 5.69454 5.69613 5.73600 5.77056 49.85825 49.85871 49.87177 49.87968 49.88760 49.91897 49.93212 49.94070 49.97442 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 28 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 H -0.645418 0.324241 0.324850 0.467563 0.405584 0.385638 -0.745650 0.418004 -0.635017 0.535691 0.328015 0.472018 -0.735283 0.350754 -0.760224 0.430621 -0.685071 0.309532 -0.741413 0.444244 0.327263 -0.704931 0.319736 0.394250 -0.892009 0.523122 0.423588 0.360301 1.00000 9.87775130e-02 -4.94169025e-01 4.03625244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2511 -1.2561 1.0259 1.6411 -35.1978 -39.4005 -45.7689 9.0245 4.1661 5.1044 4.9246 0.7219 -5.6465 9.0245 4.1661 5.1044 -46.2856 -15.3524 -20.8351 -4.3215 -41.8104 53.7251 14.4668 5.7801 2.5859 42.4086 -1094.0382 -810.3283 -471.0516 172.6284 -70.0057 47.0206 71.9756 52.7961 49.8583 -334.0543 -312.0660 -241.5557 -78.8850 6.9468 -26.3475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7670479 8.552E-9 1.221E-5 5.6426249,-5.8075725,0.1649476,0.7699512,7.1324134,-0.6403414 C01 [X(H19O9)] -0.3356658 0.4667819 0.2937966 -0.000005819 -0.000003369 -0.000020735 0.000011748 -0.000019743 0.000002323 0.000022496 -0.000014671 -0.000020416 -0.000011826 0.000007426 -0.000008967 -0.000001299 0.000021468 -0.000006237 0.000001243 -0.000005705 0.000013363 -0.000015208 0.000007487 -0.000002172 -0.000003966 0.000005893 -0.000005044 -0.000009332 -0.000003537 0.000028736 0.000004965 0.000008616 -0.000036424 0.000003428 0.000009864 -0.000010502 0.000005508 0.000004871 0.000000863 0.000000871 -0.000007410 0.000012163 0.000008364 0.000007266 0.000006451 -0.000000405 -0.000009788 0.000016489 0.000003558 0.000009779 0.000003989 -0.000014636 0.000015000 0.000013103 -0.000006463 0.000005785 -0.000003510 -0.000008816 -0.000009671 -0.000000267 -0.000008636 0.000015771 -0.000002933 -0.000018706 0.000002629 -0.000013616 0.000002240 -0.000030655 -0.000010806 0.000011070 0.000010527 0.000010632 0.000015788 0.000000506 0.000024501 0.000011143 -0.000026204 -0.000018118 0.000010528 -0.000003312 0.000010146 -0.000003587 -0.000000005 0.000009388 -0.000004250 0.000001182 0.000007600 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7653,1.0006,-3.1289;-2.4311,1.6224,-3.7889;-3.3832,1.5179,-2.5954;1.3042,1.2444,.1452;-.896,-1.245,-.3774;.8354,-1.9215,1.0218;-1.4804,-.8407,2.8072;-1.3338,-1.2604,1.9308;.4006,1.7044,.0939;-.0335,1.7,1.0303;-2.4324,-.8895,2.9589;-.1563,1.1207,-.5374;-.8232,-1.8949,.3579;-1.1995,-2.7223,.0338;2.5798,.3221,.0255;2.3766,-.4743,.5817;1.7488,-1.8508,1.3777;1.6352,-1.6698,2.3193;-.7055,1.7118,2.3836;-.9945,.7865,2.5919;-.0725,1.9538,3.0721;1.7392,-.316,-2.5885;1.9595,-1.233,-2.794;2.1718,-.1351,-1.7298;-.7448,.0864,-1.5242;-1.4512,.4167,-2.1267;.0532,-.115,-2.0672;3.423,.6787,.3319; Gaussian 16 GINC-CIBELES2-140 LAMSABHI Optimization basicity/ CONF110 water EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7653,1.0006,-3.1289;-2.4311,1.6224,-3.7889;-3.3832,1.5179,-2.5954;1.3042,1.2444,.1452;-.896,-1.245,-.3774;.8354,-1.9215,1.0218;-1.4804,-.8407,2.8072;-1.3338,-1.2604,1.9308;.4006,1.7044,.0939;-.0335,1.7,1.0303;-2.4324,-.8895,2.9589;-.1563,1.1207,-.5374;-.8232,-1.8949,.3579;-1.1995,-2.7223,.0338;2.5798,.3221,.0255;2.3766,-.4743,.5817;1.7488,-1.8508,1.3777;1.6352,-1.6698,2.3193;-.7055,1.7118,2.3836;-.9945,.7865,2.5919;-.0725,1.9538,3.0721;1.7392,-.316,-2.5885;1.9595,-1.233,-2.794;2.1718,-.1351,-1.7298;-.7448,.0864,-1.5242;-1.4512,.4167,-2.1267;.0532,-.115,-2.0672;3.423,.6787,.3319; Optimization basicity/ CONF110 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 28 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 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 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 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 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/basicity/water/CONF110/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 4 4 5 5 6 6 7 7 7 8 9 9 10 12 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 25 13 17 8 11 20 13 10 12 19 25 14 16 28 17 18 20 21 23 24 27 26 27 0.9664 0.9664 1.7527 1.0153 1.5785 0.9841 1.7637 1.7867 0.9828 0.9827 0.9653 1.7118 1.7712 1.0321 1.0244 1.511 1.546 0.9651 0.9924 0.9655 1.7096 0.9656 0.9915 0.966 0.9652 0.9783 1.7761 0.9854 0.9861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 11 4 4 10 5 5 5 6 6 8 4 4 16 6 6 16 10 10 20 23 23 24 5 5 5 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 26 26 11 20 20 10 12 12 6 8 14 8 14 14 16 28 28 16 18 18 20 21 21 24 27 27 12 26 27 26 27 27 104.7007 110.2132 110.0032 105.4084 104.5632 110.3519 109.0622 104.8788 109.1496 110.8671 113.9302 106.6428 86.7326 118.2935 119.5382 105.1258 117.7703 107.2951 103.3354 104.9093 110.2635 108.0947 110.419 105.9643 105.1614 112.7459 98.1181 97.0436 126.0968 105.8595 116.0337 100.373 108.1737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 13 13 7 9 9 15 7 1 22 9 13 13 7 9 9 15 7 1 22 4 5 6 8 10 12 16 20 26 27 4 5 6 8 10 12 16 20 26 27 15 25 17 13 19 25 17 19 25 25 15 25 17 13 19 25 17 19 25 25 5 15 4 4 5 6 1 1 11 4 5 15 4 4 5 6 1 1 11 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.6045 175.0879 172.121 179.9708 173.0304 169.2263 175.5234 177.047 162.6813 174.1624 183.924 179.0158 175.6627 181.7464 188.614 179.242 182.1412 180.1703 183.3475 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 2 3 3 3 11 11 11 20 20 20 8 8 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 8 8 14 14 6 6 6 8 8 8 14 14 14 4 4 28 28 23 23 23 24 24 24 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 13 13 13 13 13 13 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 17 17 17 17 25 25 25 25 25 25 5 12 27 5 12 27 5 6 14 5 6 14 10 21 10 21 16 28 16 28 20 21 20 21 5 26 27 5 26 27 16 18 16 18 16 18 12 26 27 12 26 27 12 26 27 6 18 6 18 5 12 26 5 12 26 -169.7121 70.4522 -42.3241 75.3661 -44.4696 -157.2458 85.7779 -164.0343 -44.1492 -31.005 79.1828 -160.9321 -10.4243 -128.4247 -122.6081 119.3915 39.9317 -81.2666 -74.5242 164.2775 -71.6085 44.2659 42.7166 158.5911 71.4187 -150.6818 -35.3672 -43.2529 94.6467 -150.0388 9.7617 124.135 -104.3262 10.0472 133.4765 -112.1501 -52.1967 179.3711 49.4168 39.6643 -88.7679 141.2778 177.9079 49.4757 -80.4787 42.8002 -67.5778 169.8975 59.5195 42.0466 139.2823 -101.0011 -65.7471 31.4886 151.2053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00031 0.00061 0.00101 0.00138 0.00167 0.00198 0.00225 0.00303 0.00326 0.00372 0.00395 0.00424 0.00457 0.00623 0.00673 0.00729 0.00748 0.00830 0.00907 0.01049 0.01065 0.01083 0.01106 0.01202 0.01299 0.01323 0.01373 0.01408 0.01439 0.01501 0.01562 0.01603 0.01710 0.01711 0.01812 0.01938 0.02012 0.02175 0.02235 0.02331 0.02577 0.02598 0.02867 0.03073 0.03536 0.03991 0.04123 0.04806 0.05256 0.06159 0.06403 0.06556 0.06842 0.07003 0.07492 0.09108 0.09738 0.29213 0.33347 0.36273 0.37954 0.41831 0.42336 0.44648 0.45295 0.45630 0.45856 0.46127 0.48792 0.52187 0.52329 0.52436 0.52513 0.52656 0.52688 0.52712 0.52743 Angle between quadratic step and forces= 78.41 degrees. 1 2 3 0.00165540 0.00000357 0.00000000 0.00000389 0.00000056 0.00000056 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 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 1.82621 1.82626 3.31220 1.91864 2.98303 1.85961 3.33288 3.37640 1.85717 1.85711 1.82408 3.23476 3.34708 1.95045 1.93581 2.85532 2.92144 1.82378 1.87543 1.82452 3.23060 1.82469 1.87369 1.82554 1.82403 1.84880 3.35640 1.86220 1.86337 1.82737 1.92358 1.91992 1.83972 1.82497 1.92600 1.90349 1.83048 1.90502 1.93500 1.98846 1.86127 1.51377 2.06461 2.08634 1.83479 2.05548 1.87265 1.80354 1.83101 1.92446 1.88661 1.92718 1.84943 1.83541 1.96779 1.71248 1.69373 2.20080 1.84760 2.02517 1.75184 1.88799 2.96856 2.94270 3.05586 3.00408 3.14108 3.01995 2.95356 3.06346 3.09005 2.83932 3.03971 3.21008 3.12441 3.06589 3.17207 3.29194 3.12836 3.17896 3.14456 3.20002 -2.96204 1.22962 -0.73869 1.31539 -0.77614 -2.74446 1.49711 -2.86294 -0.77055 -0.54114 1.38200 -2.80880 -0.18194 -2.24143 -2.13992 2.08377 0.69694 -1.41837 -1.30069 2.86718 -1.24980 0.77259 0.74555 2.76794 1.24649 -2.62989 -0.61727 -0.75491 1.65190 -2.61867 0.17037 2.16656 -1.82084 0.17536 2.32960 -1.95739 -0.91100 3.13062 0.86249 0.69227 -1.54929 2.46576 3.10508 0.86351 -1.40462 0.74700 -1.17946 2.96527 1.03881 0.73385 2.43093 -1.76280 -1.14750 0.54958 2.63903 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 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 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00011 -0.00004 0.00018 0.00010 -0.00140 -0.00064 0.00002 0.00004 -0.00002 -0.00037 -0.00079 -0.00013 -0.00004 0.00022 0.00017 -0.00002 -0.00001 -0.00001 -0.00021 -0.00003 -0.00000 -0.00002 -0.00004 0.00005 0.00037 -0.00001 -0.00007 -0.00005 -0.00154 -0.00228 -0.00002 -0.00025 -0.00037 0.00009 -0.00014 -0.00014 -0.00025 -0.00012 0.00001 0.00067 -0.00044 0.00015 0.00017 0.00010 0.00000 0.00028 0.00001 -0.00001 0.00024 -0.00002 -0.00003 0.00007 0.00168 0.00013 -0.00020 -0.00040 0.00110 -0.00079 0.00017 0.00029 -0.00021 0.00057 -0.00047 0.00013 -0.00015 -0.00002 0.00010 0.00004 -0.00073 -0.00075 -0.00015 -0.00048 0.00002 0.00004 0.00005 -0.00011 -0.00008 0.00010 0.00084 0.00021 0.00160 0.00381 0.00384 0.00398 0.00620 0.00623 -0.00033 -0.00030 -0.00033 0.00024 0.00026 0.00024 0.00005 -0.00002 0.00035 0.00027 0.00014 -0.00010 0.00040 0.00015 0.00001 0.00010 -0.00022 -0.00013 0.00016 -0.00120 -0.00097 0.00018 -0.00117 -0.00095 0.00037 0.00037 0.00029 0.00029 -0.00023 -0.00023 -0.00069 0.00089 -0.00038 0.00016 0.00175 0.00048 0.00012 0.00170 0.00043 -0.00030 -0.00046 -0.00008 -0.00023 0.00157 0.00134 0.00047 0.00120 0.00097 0.00010 -0.00001 -0.00000 0.00011 -0.00004 0.00018 0.00010 -0.00140 -0.00064 0.00002 0.00004 -0.00002 -0.00037 -0.00079 -0.00013 -0.00004 0.00022 0.00017 -0.00002 -0.00001 -0.00001 -0.00021 -0.00003 -0.00000 -0.00002 -0.00004 0.00005 0.00037 -0.00001 -0.00007 -0.00006 -0.00155 -0.00229 -0.00002 -0.00025 -0.00037 0.00009 -0.00014 -0.00014 -0.00025 -0.00012 0.00001 0.00067 -0.00044 0.00015 0.00017 0.00010 0.00000 0.00028 0.00001 -0.00001 0.00024 -0.00002 -0.00003 0.00007 0.00168 0.00013 -0.00020 -0.00040 0.00110 -0.00079 0.00017 0.00029 -0.00021 0.00057 -0.00047 0.00013 -0.00015 -0.00002 0.00010 0.00004 -0.00073 -0.00075 -0.00015 -0.00048 0.00002 0.00004 0.00005 -0.00011 -0.00008 0.00010 0.00084 0.00021 0.00160 0.00381 0.00385 0.00398 0.00620 0.00623 -0.00033 -0.00030 -0.00033 0.00024 0.00026 0.00024 0.00005 -0.00002 0.00035 0.00027 0.00014 -0.00010 0.00040 0.00015 0.00001 0.00010 -0.00022 -0.00013 0.00016 -0.00120 -0.00097 0.00018 -0.00117 -0.00095 0.00037 0.00037 0.00029 0.00029 -0.00023 -0.00023 -0.00069 0.00089 -0.00038 0.00016 0.00175 0.00048 0.00012 0.00170 0.00043 -0.00030 -0.00046 -0.00008 -0.00023 0.00157 0.00134 0.00047 0.00120 0.00097 0.00010 1.82620 1.82626 3.31231 1.91861 2.98321 1.85971 3.33148 3.37576 1.85719 1.85715 1.82406 3.23439 3.34629 1.95032 1.93578 2.85554 2.92161 1.82376 1.87542 1.82451 3.23039 1.82466 1.87369 1.82552 1.82399 1.84884 3.35677 1.86219 1.86330 1.82731 1.92204 1.91763 1.83971 1.82473 1.92563 1.90358 1.83034 1.90489 1.93475 1.98834 1.86127 1.51444 2.06418 2.08648 1.83496 2.05558 1.87266 1.80382 1.83102 1.92445 1.88684 1.92716 1.84939 1.83549 1.96946 1.71262 1.69353 2.20041 1.84870 2.02438 1.75201 1.88828 2.96835 2.94327 3.05539 3.00421 3.14094 3.01993 2.95366 3.06351 3.08932 2.83858 3.03956 3.20960 3.12444 3.06594 3.17213 3.29183 3.12828 3.17906 3.14540 3.20023 -2.96044 1.23343 -0.73485 1.31937 -0.76995 -2.73823 1.49678 -2.86324 -0.77088 -0.54090 1.38226 -2.80856 -0.18188 -2.24145 -2.13957 2.08405 0.69708 -1.41847 -1.30029 2.86734 -1.24979 0.77269 0.74533 2.76781 1.24665 -2.63109 -0.61825 -0.75472 1.65072 -2.61962 0.17074 2.16693 -1.82055 0.17564 2.32937 -1.95762 -0.91170 3.13151 0.86211 0.69243 -1.54755 2.46624 3.10520 0.86522 -1.40418 0.74670 -1.17991 2.96520 1.03858 0.73542 2.43227 -1.76233 -1.14630 0.55055 2.63913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.009782 0.001655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.551536e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 604.4850248755 28 28 28 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) -0.0249054308 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.966390 0.000000 0.966415 1.530319 0.000000 5.228732 5.437993 5.436674 0.000000 4.013421 4.713413 4.328867 3.363150 0.000000 6.223523 6.809686 6.535332 3.318314 2.326651 0.000000 6.346510 7.104825 6.194473 4.380428 3.262918 3.117530 0.000000 5.723747 6.498353 5.692548 4.052305 2.349362 2.443101 0.982742 0.000000 4.572135 4.806337 4.645882 1.015302 3.256087 3.767972 4.168656 3.895135 0.000000 5.024988 5.383186 4.939568 1.667523 3.376144 3.724336 3.421404 3.356395 1.032135 0.000000 6.383079 7.200093 6.127738 5.141300 3.690203 3.936522 0.965262 1.549708 4.791909 4.022402 0.000000 3.679254 3.999767 3.847843 1.616891 2.483803 3.559507 4.097171 3.626017 1.024389 1.675812 4.630945 0.000000 4.930872 5.670302 5.188724 3.798139 0.984064 1.786714 2.746315 1.771197 3.810796 3.741497 3.219534 3.215620 0.000000 5.129756 5.916577 5.446154 4.692101 1.563270 2.399672 3.363265 2.398756 4.707454 4.680793 3.665473 4.022902 0.965102 0.000000 6.243385 6.430251 6.622365 1.578550 3.833927 3.011558 5.057198 4.631443 2.581508 3.120481 5.932538 2.905286 4.074993 4.853014 0.000000 6.510187 6.827238 6.872980 2.072275 3.496228 2.159507 4.468097 4.025531 2.981500 3.276815 5.380556 3.195637 3.508076 4.259391 0.992435 0.000000 6.986864 7.498471 7.312351 3.361076 3.231415 0.982770 3.673095 3.186944 4.013143 3.988173 4.572403 4.015836 2.767061 3.355279 2.690855 1.709561 0.000000 7.495208 8.042560 7.713630 3.650882 3.722848 1.544828 3.260765 3.022148 4.226363 3.975153 4.190899 4.376927 3.152961 3.790381 3.181473 2.235702 0.965582 0.000000 5.927535 6.409740 5.656682 3.044324 4.049882 4.174887 2.700925 3.071391 2.542841 1.510970 3.174892 3.030355 4.138234 5.042527 4.276042 4.186287 4.441533 4.113154 0.000000 5.992402 6.593696 5.757514 3.388312 3.599082 3.625942 1.711760 2.177587 3.004841 2.048597 2.238558 3.256847 3.494259 4.347203 4.424699 4.122545 3.994448 3.608787 0.991514 0.000000 6.827242 7.262581 6.578061 3.311428 4.775863 4.477272 3.140273 3.636494 3.025806 2.057850 3.696786 3.705309 4.768871 5.689246 4.356447 4.253926 4.545662 4.075955 0.966035 1.563076 0.000000 4.723980 4.752816 5.440792 3.177559 3.563173 4.053253 6.305145 5.546062 3.615156 4.505843 6.964531 3.140736 4.211882 4.615476 2.818983 3.237483 4.252784 5.092169 5.899997 5.960346 6.362109 0.000000 5.236889 5.331056 6.012602 3.899400 3.740819 4.037034 6.584827 5.759289 4.404388 5.215346 7.245828 3.887022 4.256240 4.493687 3.279106 3.484898 4.222378 5.142122 6.525404 6.466267 6.978198 0.965236 0.000000 5.255675 5.339919 5.860010 2.484222 3.531595 3.542410 5.866962 5.191845 3.138033 3.981155 6.614529 2.901594 4.052803 4.601033 1.859216 2.345214 3.574781 4.363343 5.348837 5.436251 5.697279 0.978342 1.543630 0.000000 2.737336 3.214229 3.187102 2.885529 1.763687 3.607106 4.490185 3.754677 2.558958 3.104073 4.888596 1.545961 2.733871 3.243928 3.675593 3.806890 4.288555 4.849892 4.232522 4.182716 5.006493 2.732217 3.265960 2.932242 0.000000 1.752740 2.275191 2.272644 3.665903 2.475796 4.539742 5.091715 4.392004 3.165210 3.691016 5.341556 2.167570 3.451280 3.818989 4.570509 4.772978 5.259484 5.800570 4.751446 4.755105 5.593832 3.305859 3.847026 3.686207 0.985436 0.000000 3.211816 3.486285 3.841133 2.882259 2.243526 3.662998 5.161271 4.384021 2.846287 3.591153 5.660381 1.977688 3.133278 3.575163 3.309653 3.541715 4.213690 4.915459 4.870554 4.859850 5.541475 1.776128 2.326376 2.145355 0.986054 1.596724 0.000000 7.097622 7.220935 7.456433 2.200960 4.780977 3.732695 5.699077 5.379930 3.200617 3.671310 6.606569 3.709836 4.965307 5.746648 0.965494 1.576970 3.208625 3.558325 4.724524 4.963291 4.620946 3.514788 3.945628 2.545365 4.600782 5.465513 4.212064 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8266,-1.9014,-.1932;-4.502,-1.5289,.3889;-3.5796,-2.7385,.2219;.2065,.9259,1.562;-.2953,-.4716,-1.4556;1.5909,.8904,-1.4535;2.4946,-2.0088,-.7488;1.7884,-1.5355,-1.2417;-.1574,-.0004,1.7632;.6256,-.6725,1.7863;2.4186,-2.9332,-1.0163;-.7669,-.2216,.9702;.5557,-.4787,-1.9496;.3322,-.5681,-2.8842;.5957,2.3443,.9889;1.2413,2.16,.2581;2.1338,1.6296,-1.1002;2.9601,1.2178,-.8173;1.7426,-1.6893,1.8255;2.0651,-1.8283,.8983;2.4966,-1.3427,2.32;-1.9488,2.4332,-.2211;-1.8969,2.8871,-1.0714;-1.0691,2.5564,.1889;-1.6257,-.2782,-.314;-2.4368,-.8361,-.2677;-1.9048,.665,-.3827;1.0146,2.9729,1.5902; 0.7201040 0.5642751 0.4553151 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= 312 RedAO= T EigKep= 1.65D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767047898534 -688.767047899 1 6.863504973011e+02 -2.822882404480e+03 8.432924516116e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.59D+01 1.16D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.08D+00 1.22D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.13D-02 1.42D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.67D-05 4.84D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 6.13D-08 2.14D-05. 44 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 6.52D-11 7.37D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 4.74D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 468 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.147 -0.937 96.392 1.491 0.961 93.541 90.613 -0.795 89.627 1.941 1.168 87.684 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4508.500S Tue Aug 1 12:33:24 2023 -19.17662 -19.14214 -19.14152 -19.13743 -19.13568 -19.13316 -19.12979 -19.12942 -19.12868 -1.08180 -1.03466 -1.03225 -1.03049 -1.02497 -1.02072 -1.01190 -1.00810 -1.00677 -0.58236 -0.57178 -0.55354 -0.54885 -0.54566 -0.54365 -0.54206 -0.53921 -0.53388 -0.53299 -0.44955 -0.43922 -0.42630 -0.41986 -0.41270 -0.40333 -0.39642 -0.39075 -0.37815 -0.34540 -0.34155 -0.33831 -0.33544 -0.33244 -0.32922 -0.32882 -0.32835 -0.00089 0.02745 0.03715 0.04770 0.06050 0.07452 0.07914 0.09733 0.10013 0.10921 0.12276 0.12744 0.13249 0.13402 0.13815 0.14539 0.15111 0.15490 0.15704 0.16878 0.17127 0.18228 0.18735 0.19131 0.19802 0.20166 0.20994 0.21221 0.22078 0.22607 0.23275 0.23755 0.24316 0.25303 0.25901 0.26362 0.26985 0.27561 0.27811 0.28319 0.28542 0.29212 0.29648 0.29962 0.30945 0.31818 0.32516 0.35148 0.36191 0.38413 0.41039 0.41895 0.44811 0.45723 0.47626 0.48342 0.49571 0.50451 0.51904 0.52774 0.53083 0.55177 0.55700 0.56418 0.57114 0.58764 0.58952 0.60551 0.61766 0.62669 0.64994 0.65595 0.66922 0.69182 0.90829 0.92968 0.93207 0.94049 0.94446 0.95343 0.95907 0.98204 0.99658 1.00903 1.01450 1.02347 1.02703 1.04033 1.04713 1.05336 1.05570 1.07178 1.07707 1.08571 1.09217 1.09886 1.10529 1.11757 1.12603 1.13471 1.15516 1.19555 1.21572 1.22363 1.25268 1.27224 1.27933 1.28946 1.29598 1.30508 1.31888 1.32611 1.32720 1.33826 1.35436 1.35749 1.37578 1.38790 1.39918 1.41673 1.44023 1.44165 1.46192 1.47152 1.49611 1.52579 1.55243 1.56410 1.57750 1.57915 1.59182 1.60635 1.60831 1.62813 1.63437 1.65061 1.67568 1.67812 1.70502 1.72964 1.75747 1.77076 1.77996 1.78752 1.83740 1.88317 1.91638 1.96697 2.00533 2.02538 2.02953 2.03440 2.04641 2.04992 2.07858 2.14423 2.21351 2.23531 2.24307 2.27522 2.29746 2.32477 2.34336 2.36314 2.38844 2.43446 2.44611 2.55007 2.55989 2.56506 2.57677 2.58863 2.59947 2.61016 2.63584 2.67489 2.69263 2.71305 2.72875 2.75257 2.78571 2.79075 2.80947 2.82346 2.86245 2.89677 3.06832 3.07955 3.08892 3.09171 3.10597 3.11262 3.11755 3.12020 3.13324 3.14052 3.14590 3.16272 3.17484 3.18201 3.19159 3.21399 3.26359 3.28285 3.29006 3.29480 3.29986 3.30529 3.32178 3.32566 3.33737 3.37557 3.52607 3.64887 3.66624 3.67381 3.70027 3.72105 3.73299 3.74598 3.75235 3.85499 3.86898 3.86966 3.89800 3.90706 3.91187 3.92288 3.93064 3.93776 3.96342 4.95708 4.96919 4.99106 4.99964 5.00610 5.01249 5.02802 5.04286 5.13897 5.36100 5.37334 5.38233 5.39907 5.40161 5.43333 5.46813 5.48059 5.58780 5.63292 5.64959 5.65294 5.65754 5.66725 5.69454 5.69613 5.73600 5.77056 49.85825 49.85871 49.87177 49.87967 49.88760 49.91897 49.93212 49.94070 49.97442 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 28 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 H -0.645417 0.324241 0.324850 0.467563 0.405583 0.385638 -0.745651 0.418005 -0.635017 0.535691 0.328016 0.472018 -0.735282 0.350754 -0.760224 0.430620 -0.685071 0.309532 -0.741413 0.444244 0.327263 -0.704932 0.319736 0.394250 -0.892007 0.523122 0.423588 0.360300 1.00000 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 0.003673 0.000370 0.840254 0.021055 0.030697 0.010099 0.030095 0.009055 0.054702 1.00000 9.87783660e-02 -4.94169823e-01 4.03623621e-01 9.71473573e+01 -9.36506519e-01 9.63923031e+01 1.49096518e+00 9.60713680e-01 9.35409325e+01 -14.6975 -2.8912 -0.0012 -0.0009 -0.0008 11.1550 20.9661 29.2992 31.0622 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 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5114 28.9869 30.6426 39.8911 50.7552 58.9058 66.2637 74.4849 85.4236 95.2325 116.3745 157.2239 180.3315 191.3644 204.1093 225.6135 231.2758 234.9077 236.5981 247.8034 260.9951 265.1812 280.1845 287.5832 292.4405 302.6260 322.1480 329.5593 353.1431 369.6147 399.1451 417.2113 429.1328 462.4466 499.9177 540.9477 604.2174 658.3828 706.6817 732.3936 744.5098 772.9358 791.4295 815.5530 849.1474 908.7817 935.5214 1004.9688 1321.6230 1586.2267 1599.8601 1601.5024 1606.0552 1618.2958 1619.9050 1625.2324 1634.4073 1713.8591 1752.4312 2478.9870 2654.1663 2872.1827 3242.2212 3256.8931 3341.4125 3391.5975 3422.5567 3429.7279 3484.8769 3548.5707 3773.8414 3815.3647 3822.7485 3827.6158 3829.3739 3830.0434 3832.3810 3851.0559 5.0945 4.6382 4.8019 5.2232 4.5673 5.6389 5.6311 2.6445 1.3527 5.3439 6.0440 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7670479 6.954E-9 1.222E-5 0.2307704 0.254228 -688.5128199 -688.5118757 -688.5901555 5.6426305,-5.8075714,0.1649409,0.7699563,7.1324132,-0.6403351 C01 [X(H19O9)] -0.3356668 0.4667803 0.2937974 -0.9611178 0.0268824 -0.1851633 0.0241429 -0.6257743 0.0310866 -0.1751333 0.0261921 -0.8734315 0.4120035 0.0280502 0.0072616 0.0082649 0.3176403 0.0581056 0.024814 0.0217887 0.4134346 0.4104691 0.0363207 0.0260696 0.0671854 0.3228048 -0.0118211 0.0092311 0.0165385 0.4047985 1.2701292 -0.4820606 -0.0334873 -0.4534597 0.6502613 0.0022534 -0.0129243 -0.0144227 0.3483509 0.3809773 0.0019908 -0.050913 -0.0026209 0.7449825 -0.3787104 -0.0532798 -0.3576406 0.6551515 0.858587 0.0247399 0.2508174 0.0349715 0.4170579 0.013399 0.2984209 0.0130819 0.4770876 -0.7023291 -0.0265217 0.1234295 -0.0125022 -1.15883 -0.0111875 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0.000010737 -0.000003442 0.000010304 -0.000003898 0.000000046 0.000009530 -0.000004305 0.000001152 0.000007576 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7653,1.0006,-3.1289;-2.4311,1.6224,-3.7889;-3.3832,1.5179,-2.5954;1.3042,1.2444,.1452;-.896,-1.245,-.3774;.8354,-1.9215,1.0218;-1.4804,-.8407,2.8072;-1.3338,-1.2604,1.9308;.4006,1.7044,.0939;-.0335,1.7,1.0303;-2.4324,-.8895,2.9589;-.1563,1.1207,-.5374;-.8232,-1.8949,.3579;-1.1995,-2.7223,.0338;2.5798,.3221,.0255;2.3766,-.4743,.5817;1.7488,-1.8508,1.3777;1.6352,-1.6698,2.3193;-.7055,1.7118,2.3836;-.9945,.7865,2.5919;-.0725,1.9538,3.0721;1.7392,-.316,-2.5885;1.9595,-1.233,-2.794;2.1718,-.1351,-1.7298;-.7448,.0864,-1.5242;-1.4512,.4167,-2.1267;.0532,-.115,-2.0672;3.423,.6787,.3319; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7653,1.0006,-3.1289;-2.4311,1.6224,-3.7889;-3.3832,1.5179,-2.5954;1.3042,1.2444,.1452;-.896,-1.245,-.3774;.8354,-1.9215,1.0218;-1.4804,-.8407,2.8072;-1.3338,-1.2604,1.9308;.4006,1.7044,.0939;-.0335,1.7,1.0303;-2.4324,-.8895,2.9589;-.1563,1.1207,-.5374;-.8232,-1.8949,.3579;-1.1995,-2.7223,.0338;2.5798,.3221,.0255;2.3766,-.4743,.5817;1.7488,-1.8508,1.3777;1.6352,-1.6698,2.3193;-.7055,1.7118,2.3836;-.9945,.7865,2.5919;-.0725,1.9538,3.0721;1.7392,-.316,-2.5885;1.9595,-1.233,-2.794;2.1718,-.1351,-1.7298;-.7448,.0864,-1.5242;-1.4512,.4167,-2.1267;.0532,-.115,-2.0672;3.423,.6787,.3319; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF110 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 604.4850248755 28 28 28 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) -0.0249054308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966390 0.000000 0.966415 1.530319 0.000000 5.228732 5.437993 5.436674 0.000000 4.013421 4.713413 4.328867 3.363150 0.000000 6.223523 6.809686 6.535332 3.318314 2.326651 0.000000 6.346510 7.104825 6.194473 4.380428 3.262918 3.117530 0.000000 5.723747 6.498353 5.692548 4.052305 2.349362 2.443101 0.982742 0.000000 4.572135 4.806337 4.645882 1.015302 3.256087 3.767972 4.168656 3.895135 0.000000 5.024988 5.383186 4.939568 1.667523 3.376144 3.724336 3.421404 3.356395 1.032135 0.000000 6.383079 7.200093 6.127738 5.141300 3.690203 3.936522 0.965262 1.549708 4.791909 4.022402 0.000000 3.679254 3.999767 3.847843 1.616891 2.483803 3.559507 4.097171 3.626017 1.024389 1.675812 4.630945 0.000000 4.930872 5.670302 5.188724 3.798139 0.984064 1.786714 2.746315 1.771197 3.810796 3.741497 3.219534 3.215620 0.000000 5.129756 5.916577 5.446154 4.692101 1.563270 2.399672 3.363265 2.398756 4.707454 4.680793 3.665473 4.022902 0.965102 0.000000 6.243385 6.430251 6.622365 1.578550 3.833927 3.011558 5.057198 4.631443 2.581508 3.120481 5.932538 2.905286 4.074993 4.853014 0.000000 6.510187 6.827238 6.872980 2.072275 3.496228 2.159507 4.468097 4.025531 2.981500 3.276815 5.380556 3.195637 3.508076 4.259391 0.992435 0.000000 6.986864 7.498471 7.312351 3.361076 3.231415 0.982770 3.673095 3.186944 4.013143 3.988173 4.572403 4.015836 2.767061 3.355279 2.690855 1.709561 0.000000 7.495208 8.042560 7.713630 3.650882 3.722848 1.544828 3.260765 3.022148 4.226363 3.975153 4.190899 4.376927 3.152961 3.790381 3.181473 2.235702 0.965582 0.000000 5.927535 6.409740 5.656682 3.044324 4.049882 4.174887 2.700925 3.071391 2.542841 1.510970 3.174892 3.030355 4.138234 5.042527 4.276042 4.186287 4.441533 4.113154 0.000000 5.992402 6.593696 5.757514 3.388312 3.599082 3.625942 1.711760 2.177587 3.004841 2.048597 2.238558 3.256847 3.494259 4.347203 4.424699 4.122545 3.994448 3.608787 0.991514 0.000000 6.827242 7.262581 6.578061 3.311428 4.775863 4.477272 3.140273 3.636494 3.025806 2.057850 3.696786 3.705309 4.768871 5.689246 4.356447 4.253926 4.545662 4.075955 0.966035 1.563076 0.000000 4.723980 4.752816 5.440792 3.177559 3.563173 4.053253 6.305145 5.546062 3.615156 4.505843 6.964531 3.140736 4.211882 4.615476 2.818983 3.237483 4.252784 5.092169 5.899997 5.960346 6.362109 0.000000 5.236889 5.331056 6.012602 3.899400 3.740819 4.037034 6.584827 5.759289 4.404388 5.215346 7.245828 3.887022 4.256240 4.493687 3.279106 3.484898 4.222378 5.142122 6.525404 6.466267 6.978198 0.965236 0.000000 5.255675 5.339919 5.860010 2.484222 3.531595 3.542410 5.866962 5.191845 3.138033 3.981155 6.614529 2.901594 4.052803 4.601033 1.859216 2.345214 3.574781 4.363343 5.348837 5.436251 5.697279 0.978342 1.543630 0.000000 2.737336 3.214229 3.187102 2.885529 1.763687 3.607106 4.490185 3.754677 2.558958 3.104073 4.888596 1.545961 2.733871 3.243928 3.675593 3.806890 4.288555 4.849892 4.232522 4.182716 5.006493 2.732217 3.265960 2.932242 0.000000 1.752740 2.275191 2.272644 3.665903 2.475796 4.539742 5.091715 4.392004 3.165210 3.691016 5.341556 2.167570 3.451280 3.818989 4.570509 4.772978 5.259484 5.800570 4.751446 4.755105 5.593832 3.305859 3.847026 3.686207 0.985436 0.000000 3.211816 3.486285 3.841133 2.882259 2.243526 3.662998 5.161271 4.384021 2.846287 3.591153 5.660381 1.977688 3.133278 3.575163 3.309653 3.541715 4.213690 4.915459 4.870554 4.859850 5.541475 1.776128 2.326376 2.145355 0.986054 1.596724 0.000000 7.097622 7.220935 7.456433 2.200960 4.780977 3.732695 5.699077 5.379930 3.200617 3.671310 6.606569 3.709836 4.965307 5.746648 0.965494 1.576970 3.208625 3.558325 4.724524 4.963291 4.620946 3.514788 3.945628 2.545365 4.600782 5.465513 4.212064 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8266,-1.9014,-.1932;-4.502,-1.5289,.3889;-3.5796,-2.7385,.2219;.2065,.9259,1.562;-.2953,-.4716,-1.4556;1.5909,.8904,-1.4535;2.4946,-2.0088,-.7488;1.7884,-1.5355,-1.2417;-.1574,-.0004,1.7632;.6256,-.6725,1.7863;2.4186,-2.9332,-1.0163;-.7669,-.2216,.9702;.5557,-.4787,-1.9496;.3322,-.5681,-2.8842;.5957,2.3443,.9889;1.2413,2.16,.2581;2.1338,1.6296,-1.1002;2.9601,1.2178,-.8173;1.7426,-1.6893,1.8255;2.0651,-1.8283,.8983;2.4966,-1.3427,2.32;-1.9488,2.4332,-.2211;-1.8969,2.8871,-1.0714;-1.0691,2.5564,.1889;-1.6257,-.2782,-.314;-2.4368,-.8361,-.2677;-1.9048,.665,-.3827;1.0146,2.9729,1.5902; 0.7201040 0.5642751 0.4553151 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= 312 RedAO= T EigKep= 1.65D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767047898527 -688.767047898529 -0.000000000002 -688.767047899 2 6.863505053920e+02 -2.822882419206e+03 8.432924582459e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT128.199S Tue Aug 1 12:33:40 2023 -19.17661 -19.14215 -19.14152 -19.13743 -19.13568 -19.13316 -19.12979 -19.12942 -19.12868 -1.08180 -1.03466 -1.03225 -1.03049 -1.02497 -1.02072 -1.01190 -1.00810 -1.00677 -0.58236 -0.57178 -0.55354 -0.54885 -0.54566 -0.54365 -0.54206 -0.53921 -0.53388 -0.53299 -0.44955 -0.43922 -0.42630 -0.41987 -0.41270 -0.40333 -0.39642 -0.39075 -0.37815 -0.34540 -0.34155 -0.33831 -0.33544 -0.33244 -0.32922 -0.32882 -0.32835 -0.00089 0.02745 0.03715 0.04770 0.06050 0.07452 0.07914 0.09733 0.10013 0.10921 0.12276 0.12744 0.13249 0.13402 0.13815 0.14539 0.15111 0.15490 0.15704 0.16878 0.17127 0.18228 0.18735 0.19131 0.19802 0.20166 0.20994 0.21221 0.22078 0.22607 0.23275 0.23755 0.24316 0.25303 0.25901 0.26362 0.26985 0.27561 0.27811 0.28319 0.28542 0.29212 0.29648 0.29962 0.30945 0.31818 0.32516 0.35148 0.36191 0.38413 0.41039 0.41895 0.44811 0.45723 0.47626 0.48342 0.49571 0.50451 0.51904 0.52774 0.53083 0.55177 0.55700 0.56418 0.57114 0.58764 0.58952 0.60551 0.61766 0.62669 0.64994 0.65595 0.66922 0.69182 0.90829 0.92968 0.93207 0.94049 0.94446 0.95343 0.95907 0.98204 0.99658 1.00903 1.01450 1.02347 1.02703 1.04033 1.04713 1.05336 1.05570 1.07178 1.07707 1.08571 1.09217 1.09886 1.10529 1.11757 1.12603 1.13471 1.15516 1.19555 1.21572 1.22363 1.25268 1.27224 1.27933 1.28946 1.29598 1.30508 1.31888 1.32611 1.32720 1.33826 1.35436 1.35749 1.37578 1.38790 1.39918 1.41673 1.44023 1.44165 1.46192 1.47152 1.49611 1.52579 1.55243 1.56410 1.57750 1.57915 1.59182 1.60635 1.60831 1.62813 1.63437 1.65061 1.67568 1.67812 1.70502 1.72964 1.75747 1.77076 1.77996 1.78752 1.83740 1.88317 1.91638 1.96697 2.00533 2.02538 2.02953 2.03440 2.04641 2.04992 2.07858 2.14423 2.21351 2.23531 2.24307 2.27522 2.29746 2.32477 2.34336 2.36314 2.38844 2.43446 2.44611 2.55006 2.55989 2.56506 2.57677 2.58863 2.59947 2.61016 2.63584 2.67489 2.69263 2.71305 2.72875 2.75257 2.78571 2.79075 2.80947 2.82346 2.86245 2.89677 3.06832 3.07955 3.08892 3.09171 3.10597 3.11262 3.11755 3.12020 3.13324 3.14052 3.14590 3.16272 3.17484 3.18201 3.19159 3.21399 3.26359 3.28285 3.29006 3.29480 3.29986 3.30529 3.32178 3.32566 3.33737 3.37557 3.52607 3.64887 3.66624 3.67381 3.70027 3.72105 3.73299 3.74598 3.75235 3.85499 3.86898 3.86966 3.89800 3.90706 3.91187 3.92288 3.93064 3.93776 3.96342 4.95708 4.96919 4.99106 4.99964 5.00610 5.01249 5.02801 5.04286 5.13897 5.36100 5.37334 5.38233 5.39907 5.40161 5.43333 5.46813 5.48058 5.58780 5.63292 5.64959 5.65294 5.65754 5.66725 5.69454 5.69613 5.73600 5.77056 49.85825 49.85871 49.87177 49.87967 49.88760 49.91897 49.93212 49.94070 49.97442 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 28 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 H -0.645418 0.324241 0.324850 0.467563 0.405584 0.385638 -0.745650 0.418004 -0.635017 0.535691 0.328016 0.472018 -0.735283 0.350754 -0.760224 0.430620 -0.685071 0.309532 -0.741413 0.444244 0.327263 -0.704931 0.319736 0.394250 -0.892008 0.523122 0.423588 0.360301 1.00000 0.2511 -1.2561 1.0259 1.6411 -35.1978 -39.4005 -45.7689 9.0245 4.1661 5.1044 4.9246 0.7219 -5.6465 9.0245 4.1661 5.1044 -46.2856 -15.3524 -20.8350 -4.3215 -41.8104 53.7251 14.4668 5.7801 2.5859 42.4086 -1094.0383 -810.3282 -471.0517 172.6283 -70.0057 47.0205 71.9756 52.7961 49.8583 -334.0544 -312.0660 -241.5557 -78.8850 6.9468 -26.3475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-140 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF110 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7670479 RMSD=6.533e-09 Dipole=-0.3356662,0.4667812,0.293797 Quadrupole=5.6426267,-5.8075722,0.1649455,0.7699534,7.1324144,-0.6403393 PG=C01 [X(H19O9)] 0 -2.7652986114 1.0006153681 -3.1288657274 0 -2.4310572365 1.6223780002 -3.788868982 0 -3.3832042595 1.5178806405 -2.5953979305 0 1.3042233615 1.2443629428 0.1451553739 0 -0.8959933877 -1.2449676093 -0.3773931424 0 0.8354221877 -1.9215362948 1.0218068086 0 -1.4804195314 -0.8406856362 2.8072009002 0 -1.3337714651 -1.2603803149 1.9307696657 0 0.400585304 1.7044164084 0.0939065618 0 -0.0335116581 1.700004447 1.0303052523 0 -2.4324431402 -0.8895000801 2.9588566652 0 -0.1563127929 1.1207344872 -0.5374037205 0 -0.8231613336 -1.8948758625 0.3579277416 0 -1.1994943135 -2.7223483645 0.0337590429 0 2.579761907 0.322139019 0.0254723265 0 2.3766033941 -0.474295919 0.5816613313 0 1.7487708475 -1.8508182079 1.3776593224 0 1.6351975189 -1.6698237969 2.3193018172 0 -0.7054768031 1.7117653138 2.3835813505 0 -0.9945431693 0.7864907997 2.591926005 0 -0.0725222609 1.9537697037 3.0720765034 0 1.7391970871 -0.3160145864 -2.5885051211 0 1.9594893215 -1.2330420278 -2.7939623129 0 2.1717961945 -0.1351472051 -1.7298449086 0 -0.7448244131 0.0863987231 -1.5242159342 0 -1.4511960467 0.4166960899 -2.1267328718 0 0.0532312865 -0.1149838845 -2.0672216506 0 3.4230400854 0.6787157432 0.3319263468 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7653,1.0006,-3.1289;-2.4311,1.6224,-3.7889;-3.3832,1.5179,-2.5954;1.3042,1.2444,.1452;-.896,-1.245,-.3774;.8354,-1.9215,1.0218;-1.4804,-.8407,2.8072;-1.3338,-1.2604,1.9308;.4006,1.7044,.0939;-.0335,1.7,1.0303;-2.4324,-.8895,2.9589;-.1563,1.1207,-.5374;-.8232,-1.8949,.3579;-1.1995,-2.7223,.0338;2.5798,.3221,.0255;2.3766,-.4743,.5817;1.7488,-1.8508,1.3777;1.6352,-1.6698,2.3193;-.7055,1.7118,2.3836;-.9945,.7865,2.5919;-.0725,1.9538,3.0721;1.7392,-.316,-2.5885;1.9595,-1.233,-2.794;2.1718,-.1351,-1.7298;-.7448,.0864,-1.5242;-1.4512,.4167,-2.1267;.0532,-.115,-2.0672;3.423,.6787,.3319; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF110 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 604.4850248755 28 28 28 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) -0.0249054308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966390 0.000000 0.966415 1.530319 0.000000 5.228732 5.437993 5.436674 0.000000 4.013421 4.713413 4.328867 3.363150 0.000000 6.223523 6.809686 6.535332 3.318314 2.326651 0.000000 6.346510 7.104825 6.194473 4.380428 3.262918 3.117530 0.000000 5.723747 6.498353 5.692548 4.052305 2.349362 2.443101 0.982742 0.000000 4.572135 4.806337 4.645882 1.015302 3.256087 3.767972 4.168656 3.895135 0.000000 5.024988 5.383186 4.939568 1.667523 3.376144 3.724336 3.421404 3.356395 1.032135 0.000000 6.383079 7.200093 6.127738 5.141300 3.690203 3.936522 0.965262 1.549708 4.791909 4.022402 0.000000 3.679254 3.999767 3.847843 1.616891 2.483803 3.559507 4.097171 3.626017 1.024389 1.675812 4.630945 0.000000 4.930872 5.670302 5.188724 3.798139 0.984064 1.786714 2.746315 1.771197 3.810796 3.741497 3.219534 3.215620 0.000000 5.129756 5.916577 5.446154 4.692101 1.563270 2.399672 3.363265 2.398756 4.707454 4.680793 3.665473 4.022902 0.965102 0.000000 6.243385 6.430251 6.622365 1.578550 3.833927 3.011558 5.057198 4.631443 2.581508 3.120481 5.932538 2.905286 4.074993 4.853014 0.000000 6.510187 6.827238 6.872980 2.072275 3.496228 2.159507 4.468097 4.025531 2.981500 3.276815 5.380556 3.195637 3.508076 4.259391 0.992435 0.000000 6.986864 7.498471 7.312351 3.361076 3.231415 0.982770 3.673095 3.186944 4.013143 3.988173 4.572403 4.015836 2.767061 3.355279 2.690855 1.709561 0.000000 7.495208 8.042560 7.713630 3.650882 3.722848 1.544828 3.260765 3.022148 4.226363 3.975153 4.190899 4.376927 3.152961 3.790381 3.181473 2.235702 0.965582 0.000000 5.927535 6.409740 5.656682 3.044324 4.049882 4.174887 2.700925 3.071391 2.542841 1.510970 3.174892 3.030355 4.138234 5.042527 4.276042 4.186287 4.441533 4.113154 0.000000 5.992402 6.593696 5.757514 3.388312 3.599082 3.625942 1.711760 2.177587 3.004841 2.048597 2.238558 3.256847 3.494259 4.347203 4.424699 4.122545 3.994448 3.608787 0.991514 0.000000 6.827242 7.262581 6.578061 3.311428 4.775863 4.477272 3.140273 3.636494 3.025806 2.057850 3.696786 3.705309 4.768871 5.689246 4.356447 4.253926 4.545662 4.075955 0.966035 1.563076 0.000000 4.723980 4.752816 5.440792 3.177559 3.563173 4.053253 6.305145 5.546062 3.615156 4.505843 6.964531 3.140736 4.211882 4.615476 2.818983 3.237483 4.252784 5.092169 5.899997 5.960346 6.362109 0.000000 5.236889 5.331056 6.012602 3.899400 3.740819 4.037034 6.584827 5.759289 4.404388 5.215346 7.245828 3.887022 4.256240 4.493687 3.279106 3.484898 4.222378 5.142122 6.525404 6.466267 6.978198 0.965236 0.000000 5.255675 5.339919 5.860010 2.484222 3.531595 3.542410 5.866962 5.191845 3.138033 3.981155 6.614529 2.901594 4.052803 4.601033 1.859216 2.345214 3.574781 4.363343 5.348837 5.436251 5.697279 0.978342 1.543630 0.000000 2.737336 3.214229 3.187102 2.885529 1.763687 3.607106 4.490185 3.754677 2.558958 3.104073 4.888596 1.545961 2.733871 3.243928 3.675593 3.806890 4.288555 4.849892 4.232522 4.182716 5.006493 2.732217 3.265960 2.932242 0.000000 1.752740 2.275191 2.272644 3.665903 2.475796 4.539742 5.091715 4.392004 3.165210 3.691016 5.341556 2.167570 3.451280 3.818989 4.570509 4.772978 5.259484 5.800570 4.751446 4.755105 5.593832 3.305859 3.847026 3.686207 0.985436 0.000000 3.211816 3.486285 3.841133 2.882259 2.243526 3.662998 5.161271 4.384021 2.846287 3.591153 5.660381 1.977688 3.133278 3.575163 3.309653 3.541715 4.213690 4.915459 4.870554 4.859850 5.541475 1.776128 2.326376 2.145355 0.986054 1.596724 0.000000 7.097622 7.220935 7.456433 2.200960 4.780977 3.732695 5.699077 5.379930 3.200617 3.671310 6.606569 3.709836 4.965307 5.746648 0.965494 1.576970 3.208625 3.558325 4.724524 4.963291 4.620946 3.514788 3.945628 2.545365 4.600782 5.465513 4.212064 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8266,-1.9014,-.1932;-4.502,-1.5289,.3889;-3.5796,-2.7385,.2219;.2065,.9259,1.562;-.2953,-.4716,-1.4556;1.5909,.8904,-1.4535;2.4946,-2.0088,-.7488;1.7884,-1.5355,-1.2417;-.1574,-.0004,1.7632;.6256,-.6725,1.7863;2.4186,-2.9332,-1.0163;-.7669,-.2216,.9702;.5557,-.4787,-1.9496;.3322,-.5681,-2.8842;.5957,2.3443,.9889;1.2413,2.16,.2581;2.1338,1.6296,-1.1002;2.9601,1.2178,-.8173;1.7426,-1.6893,1.8255;2.0651,-1.8283,.8983;2.4966,-1.3427,2.32;-1.9488,2.4332,-.2211;-1.8969,2.8871,-1.0714;-1.0691,2.5564,.1889;-1.6257,-.2782,-.314;-2.4368,-.8361,-.2677;-1.9048,.665,-.3827;1.0146,2.9729,1.5902; 0.7201040 0.5642751 0.4553151 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= 312 RedAO= T EigKep= 1.65D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767047898528 -688.767047898531 -0.000000000003 -688.767047899 2 6.863505053920e+02 -2.822882419206e+03 8.432924582459e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1451.300S Tue Aug 1 12:37:06 2023 -19.17661 -19.14215 -19.14152 -19.13743 -19.13568 -19.13316 -19.12979 -19.12942 -19.12868 -1.08180 -1.03466 -1.03225 -1.03049 -1.02497 -1.02072 -1.01190 -1.00810 -1.00677 -0.58236 -0.57178 -0.55354 -0.54885 -0.54566 -0.54365 -0.54206 -0.53921 -0.53388 -0.53299 -0.44955 -0.43922 -0.42630 -0.41987 -0.41270 -0.40333 -0.39642 -0.39075 -0.37815 -0.34540 -0.34155 -0.33831 -0.33544 -0.33244 -0.32922 -0.32882 -0.32835 -0.00089 0.02745 0.03715 0.04770 0.06050 0.07452 0.07914 0.09733 0.10013 0.10921 0.12276 0.12744 0.13249 0.13402 0.13815 0.14539 0.15111 0.15490 0.15704 0.16878 0.17127 0.18228 0.18735 0.19131 0.19802 0.20166 0.20994 0.21221 0.22078 0.22607 0.23275 0.23755 0.24316 0.25303 0.25901 0.26362 0.26985 0.27561 0.27811 0.28319 0.28542 0.29212 0.29648 0.29962 0.30945 0.31818 0.32516 0.35148 0.36191 0.38413 0.41039 0.41895 0.44811 0.45723 0.47626 0.48342 0.49571 0.50451 0.51904 0.52774 0.53083 0.55177 0.55700 0.56418 0.57114 0.58764 0.58952 0.60551 0.61766 0.62669 0.64994 0.65595 0.66922 0.69182 0.90829 0.92968 0.93207 0.94049 0.94446 0.95343 0.95907 0.98204 0.99658 1.00903 1.01450 1.02347 1.02703 1.04033 1.04713 1.05336 1.05570 1.07178 1.07707 1.08571 1.09217 1.09886 1.10529 1.11757 1.12603 1.13471 1.15516 1.19555 1.21572 1.22363 1.25268 1.27224 1.27933 1.28946 1.29598 1.30508 1.31888 1.32611 1.32720 1.33826 1.35436 1.35749 1.37578 1.38790 1.39918 1.41673 1.44023 1.44165 1.46192 1.47152 1.49611 1.52579 1.55243 1.56410 1.57750 1.57915 1.59182 1.60635 1.60831 1.62813 1.63437 1.65061 1.67568 1.67812 1.70502 1.72964 1.75747 1.77076 1.77996 1.78752 1.83740 1.88317 1.91638 1.96697 2.00533 2.02538 2.02953 2.03440 2.04641 2.04992 2.07858 2.14423 2.21351 2.23531 2.24307 2.27522 2.29746 2.32477 2.34336 2.36314 2.38844 2.43446 2.44611 2.55006 2.55989 2.56506 2.57677 2.58863 2.59947 2.61016 2.63584 2.67489 2.69263 2.71305 2.72875 2.75257 2.78571 2.79075 2.80947 2.82346 2.86245 2.89677 3.06832 3.07955 3.08892 3.09171 3.10597 3.11262 3.11755 3.12020 3.13324 3.14052 3.14590 3.16272 3.17484 3.18201 3.19159 3.21399 3.26359 3.28285 3.29006 3.29480 3.29986 3.30529 3.32178 3.32566 3.33737 3.37557 3.52607 3.64887 3.66624 3.67381 3.70027 3.72105 3.73299 3.74598 3.75235 3.85499 3.86898 3.86966 3.89800 3.90706 3.91187 3.92288 3.93064 3.93776 3.96342 4.95708 4.96919 4.99106 4.99964 5.00610 5.01249 5.02801 5.04286 5.13897 5.36100 5.37334 5.38233 5.39907 5.40161 5.43333 5.46813 5.48058 5.58780 5.63292 5.64959 5.65294 5.65754 5.66725 5.69454 5.69613 5.73600 5.77056 49.85825 49.85871 49.87177 49.87967 49.88760 49.91897 49.93212 49.94070 49.97442 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 28 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 H -0.645418 0.324241 0.324850 0.467563 0.405584 0.385638 -0.745650 0.418004 -0.635017 0.535691 0.328016 0.472018 -0.735283 0.350754 -0.760224 0.430620 -0.685071 0.309532 -0.741413 0.444244 0.327263 -0.704931 0.319736 0.394250 -0.892008 0.523122 0.423588 0.360301 1.00000 0.2511 -1.2561 1.0259 1.6411 -35.1978 -39.4005 -45.7689 9.0245 4.1661 5.1044 4.9246 0.7219 -5.6465 9.0245 4.1661 5.1044 -46.2856 -15.3524 -20.8350 -4.3215 -41.8104 53.7251 14.4668 5.7801 2.5859 42.4086 -1094.0383 -810.3282 -471.0517 172.6283 -70.0057 47.0205 71.9756 52.7961 49.8583 -334.0544 -312.0660 -241.5557 -78.8850 6.9468 -26.3475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-140 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF110 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7670479 RMSD=6.533e-09 Dipole=-0.3356662,0.4667812,0.293797 Quadrupole=5.6426267,-5.8075722,0.1649455,0.7699534,7.1324144,-0.6403393 PG=C01 [X(H19O9)] 0 -2.7652986114 1.0006153681 -3.1288657274 0 -2.4310572365 1.6223780002 -3.788868982 0 -3.3832042595 1.5178806405 -2.5953979305 0 1.3042233615 1.2443629428 0.1451553739 0 -0.8959933877 -1.2449676093 -0.3773931424 0 0.8354221877 -1.9215362948 1.0218068086 0 -1.4804195314 -0.8406856362 2.8072009002 0 -1.3337714651 -1.2603803149 1.9307696657 0 0.400585304 1.7044164084 0.0939065618 0 -0.0335116581 1.700004447 1.0303052523 0 -2.4324431402 -0.8895000801 2.9588566652 0 -0.1563127929 1.1207344872 -0.5374037205 0 -0.8231613336 -1.8948758625 0.3579277416 0 -1.1994943135 -2.7223483645 0.0337590429 0 2.579761907 0.322139019 0.0254723265 0 2.3766033941 -0.474295919 0.5816613313 0 1.7487708475 -1.8508182079 1.3776593224 0 1.6351975189 -1.6698237969 2.3193018172 0 -0.7054768031 1.7117653138 2.3835813505 0 -0.9945431693 0.7864907997 2.591926005 0 -0.0725222609 1.9537697037 3.0720765034 0 1.7391970871 -0.3160145864 -2.5885051211 0 1.9594893215 -1.2330420278 -2.7939623129 0 2.1717961945 -0.1351472051 -1.7298449086 0 -0.7448244131 0.0863987231 -1.5242159342 0 -1.4511960467 0.4166960899 -2.1267328718 0 0.0532312865 -0.1149838845 -2.0672216506 0 3.4230400854 0.6787157432 0.3319263468 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7653,1.0006,-3.1289;-2.4311,1.6224,-3.7889;-3.3832,1.5179,-2.5954;1.3042,1.2444,.1452;-.896,-1.245,-.3774;.8354,-1.9215,1.0218;-1.4804,-.8407,2.8072;-1.3338,-1.2604,1.9308;.4006,1.7044,.0939;-.0335,1.7,1.0303;-2.4324,-.8895,2.9589;-.1563,1.1207,-.5374;-.8232,-1.8949,.3579;-1.1995,-2.7223,.0338;2.5798,.3221,.0255;2.3766,-.4743,.5817;1.7488,-1.8508,1.3777;1.6352,-1.6698,2.3193;-.7055,1.7118,2.3836;-.9945,.7865,2.5919;-.0725,1.9538,3.0721;1.7392,-.316,-2.5885;1.9595,-1.233,-2.794;2.1718,-.1351,-1.7298;-.7448,.0864,-1.5242;-1.4512,.4167,-2.1267;.0532,-.115,-2.0672;3.423,.6787,.3319; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF110 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 604.4850248755 28 28 28 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) -0.0249054308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966390 0.000000 0.966415 1.530319 0.000000 5.228732 5.437993 5.436674 0.000000 4.013421 4.713413 4.328867 3.363150 0.000000 6.223523 6.809686 6.535332 3.318314 2.326651 0.000000 6.346510 7.104825 6.194473 4.380428 3.262918 3.117530 0.000000 5.723747 6.498353 5.692548 4.052305 2.349362 2.443101 0.982742 0.000000 4.572135 4.806337 4.645882 1.015302 3.256087 3.767972 4.168656 3.895135 0.000000 5.024988 5.383186 4.939568 1.667523 3.376144 3.724336 3.421404 3.356395 1.032135 0.000000 6.383079 7.200093 6.127738 5.141300 3.690203 3.936522 0.965262 1.549708 4.791909 4.022402 0.000000 3.679254 3.999767 3.847843 1.616891 2.483803 3.559507 4.097171 3.626017 1.024389 1.675812 4.630945 0.000000 4.930872 5.670302 5.188724 3.798139 0.984064 1.786714 2.746315 1.771197 3.810796 3.741497 3.219534 3.215620 0.000000 5.129756 5.916577 5.446154 4.692101 1.563270 2.399672 3.363265 2.398756 4.707454 4.680793 3.665473 4.022902 0.965102 0.000000 6.243385 6.430251 6.622365 1.578550 3.833927 3.011558 5.057198 4.631443 2.581508 3.120481 5.932538 2.905286 4.074993 4.853014 0.000000 6.510187 6.827238 6.872980 2.072275 3.496228 2.159507 4.468097 4.025531 2.981500 3.276815 5.380556 3.195637 3.508076 4.259391 0.992435 0.000000 6.986864 7.498471 7.312351 3.361076 3.231415 0.982770 3.673095 3.186944 4.013143 3.988173 4.572403 4.015836 2.767061 3.355279 2.690855 1.709561 0.000000 7.495208 8.042560 7.713630 3.650882 3.722848 1.544828 3.260765 3.022148 4.226363 3.975153 4.190899 4.376927 3.152961 3.790381 3.181473 2.235702 0.965582 0.000000 5.927535 6.409740 5.656682 3.044324 4.049882 4.174887 2.700925 3.071391 2.542841 1.510970 3.174892 3.030355 4.138234 5.042527 4.276042 4.186287 4.441533 4.113154 0.000000 5.992402 6.593696 5.757514 3.388312 3.599082 3.625942 1.711760 2.177587 3.004841 2.048597 2.238558 3.256847 3.494259 4.347203 4.424699 4.122545 3.994448 3.608787 0.991514 0.000000 6.827242 7.262581 6.578061 3.311428 4.775863 4.477272 3.140273 3.636494 3.025806 2.057850 3.696786 3.705309 4.768871 5.689246 4.356447 4.253926 4.545662 4.075955 0.966035 1.563076 0.000000 4.723980 4.752816 5.440792 3.177559 3.563173 4.053253 6.305145 5.546062 3.615156 4.505843 6.964531 3.140736 4.211882 4.615476 2.818983 3.237483 4.252784 5.092169 5.899997 5.960346 6.362109 0.000000 5.236889 5.331056 6.012602 3.899400 3.740819 4.037034 6.584827 5.759289 4.404388 5.215346 7.245828 3.887022 4.256240 4.493687 3.279106 3.484898 4.222378 5.142122 6.525404 6.466267 6.978198 0.965236 0.000000 5.255675 5.339919 5.860010 2.484222 3.531595 3.542410 5.866962 5.191845 3.138033 3.981155 6.614529 2.901594 4.052803 4.601033 1.859216 2.345214 3.574781 4.363343 5.348837 5.436251 5.697279 0.978342 1.543630 0.000000 2.737336 3.214229 3.187102 2.885529 1.763687 3.607106 4.490185 3.754677 2.558958 3.104073 4.888596 1.545961 2.733871 3.243928 3.675593 3.806890 4.288555 4.849892 4.232522 4.182716 5.006493 2.732217 3.265960 2.932242 0.000000 1.752740 2.275191 2.272644 3.665903 2.475796 4.539742 5.091715 4.392004 3.165210 3.691016 5.341556 2.167570 3.451280 3.818989 4.570509 4.772978 5.259484 5.800570 4.751446 4.755105 5.593832 3.305859 3.847026 3.686207 0.985436 0.000000 3.211816 3.486285 3.841133 2.882259 2.243526 3.662998 5.161271 4.384021 2.846287 3.591153 5.660381 1.977688 3.133278 3.575163 3.309653 3.541715 4.213690 4.915459 4.870554 4.859850 5.541475 1.776128 2.326376 2.145355 0.986054 1.596724 0.000000 7.097622 7.220935 7.456433 2.200960 4.780977 3.732695 5.699077 5.379930 3.200617 3.671310 6.606569 3.709836 4.965307 5.746648 0.965494 1.576970 3.208625 3.558325 4.724524 4.963291 4.620946 3.514788 3.945628 2.545365 4.600782 5.465513 4.212064 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8266,-1.9014,-.1932;-4.502,-1.5289,.3889;-3.5796,-2.7385,.2219;.2065,.9259,1.562;-.2953,-.4716,-1.4556;1.5909,.8904,-1.4535;2.4946,-2.0088,-.7488;1.7884,-1.5355,-1.2417;-.1574,-.0004,1.7632;.6256,-.6725,1.7863;2.4186,-2.9332,-1.0163;-.7669,-.2216,.9702;.5557,-.4787,-1.9496;.3322,-.5681,-2.8842;.5957,2.3443,.9889;1.2413,2.16,.2581;2.1338,1.6296,-1.1002;2.9601,1.2178,-.8173;1.7426,-1.6893,1.8255;2.0651,-1.8283,.8983;2.4966,-1.3427,2.32;-1.9488,2.4332,-.2211;-1.8969,2.8871,-1.0714;-1.0691,2.5564,.1889;-1.6257,-.2782,-.314;-2.4368,-.8361,-.2677;-1.9048,.665,-.3827;1.0146,2.9729,1.5902; 0.7201040 0.5642751 0.4553151 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= 522 RedAO= T EigKep= 9.22D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.774483938645 -688.791258765756 -0.016774827110 -688.791321305157 -0.000062539402 -688.791333157729 -0.000011852572 -688.791339646910 -0.000006489181 -688.791339700262 -0.000000053352 -688.791339731403 -0.000000031141 -688.791339731481 -0.000000000078 -688.791339731591 -0.000000000110 -688.791339732 9 6.862931373561e+02 -2.823006196365e+03 8.434493116085e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1370.500S Tue Aug 1 12:39:58 2023 -19.17627 -19.14187 -19.14123 -19.13720 -19.13552 -19.13295 -19.12971 -19.12928 -19.12851 -1.08096 -1.03385 -1.03140 -1.02960 -1.02409 -1.01978 -1.01090 -1.00715 -1.00591 -0.58143 -0.57093 -0.55263 -0.54797 -0.54465 -0.54260 -0.54098 -0.53828 -0.53290 -0.53197 -0.44949 -0.43916 -0.42634 -0.41995 -0.41305 -0.40346 -0.39664 -0.39092 -0.37830 -0.34568 -0.34174 -0.33858 -0.33574 -0.33269 -0.32951 -0.32918 -0.32863 -0.00193 0.02656 0.03564 0.04587 0.05930 0.07300 0.07710 0.09593 0.09837 0.10830 0.12123 0.12615 0.13157 0.13234 0.13732 0.14362 0.14964 0.15340 0.15556 0.16751 0.16948 0.18057 0.18554 0.18893 0.19504 0.19912 0.20618 0.20928 0.21738 0.22294 0.23022 0.23470 0.23910 0.24938 0.25462 0.25938 0.26362 0.26893 0.27423 0.27993 0.28065 0.28840 0.29051 0.29588 0.30248 0.31232 0.31742 0.33946 0.35292 0.36739 0.39522 0.40334 0.43631 0.44403 0.45671 0.46882 0.47854 0.48595 0.48881 0.49740 0.50718 0.51521 0.52253 0.53404 0.53523 0.54336 0.54556 0.55361 0.55938 0.55953 0.58040 0.58444 0.60089 0.61616 0.62048 0.62692 0.63201 0.65344 0.65752 0.66124 0.69228 0.69958 0.70942 0.72632 0.73190 0.73598 0.74198 0.76548 0.77113 0.77926 0.79364 0.79686 0.80642 0.81451 0.82203 0.83040 0.83479 0.85615 0.86316 0.86529 0.87132 0.87934 0.89205 0.89825 0.90812 0.91436 0.91475 0.92318 0.92659 0.93239 0.94252 0.94654 0.95761 0.97012 0.97501 0.97860 0.99252 1.00096 1.00725 1.01903 1.02241 1.02334 1.02423 1.03727 1.04158 1.05487 1.06092 1.07217 1.08092 1.08940 1.09296 1.10818 1.11024 1.11725 1.11988 1.12720 1.14431 1.15072 1.15383 1.16917 1.17275 1.18181 1.19252 1.19588 1.21224 1.21531 1.22782 1.23771 1.24992 1.26136 1.27968 1.28968 1.30235 1.30996 1.31908 1.32610 1.33933 1.35625 1.36793 1.37764 1.38398 1.40524 1.42031 1.43273 1.43521 1.44848 1.46433 1.48084 1.50508 1.51244 1.52337 1.53710 1.54582 1.55354 1.56516 1.56612 1.57719 1.57956 1.59064 1.60577 1.61782 1.63116 1.63765 1.66875 1.67982 1.68358 1.70866 1.72958 1.75014 1.75209 1.79615 1.79702 1.83632 1.85562 1.87771 1.89687 1.92393 1.94946 2.00023 2.05287 2.07714 2.09963 2.14458 2.17224 2.21760 2.23725 2.24961 2.26832 2.28277 2.32788 2.35868 2.46401 2.66456 2.69039 2.70548 2.71743 2.72893 2.75075 2.75693 2.76501 2.78142 2.80175 2.81846 2.83710 2.88002 2.88279 2.92551 2.93753 2.97003 2.99562 3.05165 3.10392 3.11224 3.11847 3.13651 3.14695 3.16644 3.17383 3.18143 3.20005 3.22803 3.23820 3.26349 3.27488 3.28081 3.29075 3.30338 3.31648 3.33293 3.33594 3.35311 3.35756 3.36611 3.37715 3.38835 3.39571 3.41079 3.41685 3.44230 3.45187 3.45353 3.45831 3.46518 3.47707 3.49110 3.49339 3.50470 3.51338 3.52384 3.52830 3.55129 3.57109 3.58329 3.60535 3.61469 3.63732 3.65634 3.77957 3.80546 3.81232 3.84411 3.85688 3.89108 3.95441 3.96116 3.98205 4.00244 4.00461 4.01506 4.02108 4.02781 4.04369 4.05408 4.08306 4.12019 4.13390 4.14827 4.15959 4.18131 4.19450 4.21613 4.22213 4.22706 4.24743 4.26726 4.29967 4.30893 4.32161 4.34048 4.37211 4.39594 4.41313 4.46066 4.48857 4.55991 4.61374 4.63499 4.63739 4.64467 4.65492 4.66386 4.69042 4.72735 4.75748 4.80964 4.83404 4.84622 4.85014 4.86763 4.87379 4.89862 4.91932 4.93448 5.04234 5.04715 5.06127 5.07137 5.07971 5.10400 5.11874 5.14535 5.14905 5.15264 5.15819 5.18466 5.20071 5.21493 5.22333 5.23229 5.26115 5.26286 5.28194 5.29124 5.31080 5.31247 5.31972 5.32320 5.35066 5.36426 5.36830 5.38493 5.38674 5.40399 5.40801 5.41699 5.42370 5.42668 5.42903 5.44711 5.45145 5.47263 5.47664 5.48371 5.49985 5.53258 5.55302 5.56230 5.57618 5.57717 5.57929 5.58291 5.58796 5.59952 5.60430 5.61129 5.61958 5.64586 5.65148 5.67086 5.70035 5.70640 5.71533 5.71966 5.74234 5.75595 5.77393 5.78086 5.79915 5.84444 5.86675 5.87966 5.92839 5.93517 5.95469 6.72244 6.79005 6.92376 6.93470 6.94524 6.95780 6.97419 6.98222 6.98520 6.99579 6.99855 7.00334 7.00529 7.02475 7.03924 7.06432 7.10047 7.11066 7.17805 14.36118 14.37398 14.37627 14.38249 14.38449 14.38703 14.39050 14.39090 14.39380 14.40248 14.40446 14.40704 14.40969 14.41526 14.42738 14.42969 14.43605 14.44165 14.44449 14.45130 14.45588 14.47161 14.48725 14.50083 14.51317 14.52951 14.55578 14.64233 14.66470 14.66812 14.67091 14.67349 14.67563 14.68808 14.70820 14.83933 14.90061 15.02976 15.03416 15.03864 15.05898 15.06364 15.06432 15.06732 15.06986 49.96207 49.98365 50.00223 50.01250 50.02184 50.03832 50.05179 50.06673 50.10252 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 28 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 H -0.619221 0.300875 0.301403 0.568770 0.449394 0.452341 -0.812340 0.494052 -0.853709 0.648668 0.303403 0.611495 -0.746224 0.307067 -0.782136 0.496312 -0.756589 0.294706 -0.818975 0.521533 0.298772 -0.760784 0.290714 0.453928 -0.970284 0.535686 0.480257 0.310886 1.00000 0.1671 -1.2063 1.0705 1.6214 -34.6787 -39.1052 -45.2728 8.7551 4.2186 4.9734 5.0069 0.5803 -5.5872 8.7551 4.2186 4.9734 -45.6441 -14.8513 -19.6012 -3.8043 -40.3836 51.6894 14.0531 5.6700 2.8929 40.6282 -1087.6981 -809.6890 -467.1231 164.7306 -65.8236 46.1507 70.2266 52.8037 47.7935 -332.4171 -310.8760 -239.1074 -75.6076 7.3409 -25.4100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-140 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF110 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7913397 RMSD=4.374e-09 Dipole=-0.320849,0.4864676,0.2595064 Quadrupole=5.4244801,-5.7638516,0.3393715,0.7723242,7.0167708,-0.5618632 PG=C01 [X(H19O9)] 0 -2.7652986114 1.0006153681 -3.1288657274 0 -2.4310572365 1.6223780002 -3.788868982 0 -3.3832042595 1.5178806405 -2.5953979305 0 1.3042233615 1.2443629428 0.1451553739 0 -0.8959933877 -1.2449676093 -0.3773931424 0 0.8354221877 -1.9215362948 1.0218068086 0 -1.4804195314 -0.8406856362 2.8072009002 0 -1.3337714651 -1.2603803149 1.9307696657 0 0.400585304 1.7044164084 0.0939065618 0 -0.0335116581 1.700004447 1.0303052523 0 -2.4324431402 -0.8895000801 2.9588566652 0 -0.1563127929 1.1207344872 -0.5374037205 0 -0.8231613336 -1.8948758625 0.3579277416 0 -1.1994943135 -2.7223483645 0.0337590429 0 2.579761907 0.322139019 0.0254723265 0 2.3766033941 -0.474295919 0.5816613313 0 1.7487708475 -1.8508182079 1.3776593224 0 1.6351975189 -1.6698237969 2.3193018172 0 -0.7054768031 1.7117653138 2.3835813505 0 -0.9945431693 0.7864907997 2.591926005 0 -0.0725222609 1.9537697037 3.0720765034 0 1.7391970871 -0.3160145864 -2.5885051211 0 1.9594893215 -1.2330420278 -2.7939623129 0 2.1717961945 -0.1351472051 -1.7298449086 0 -0.7448244131 0.0863987231 -1.5242159342 0 -1.4511960467 0.4166960899 -2.1267328718 0 0.0532312865 -0.1149838845 -2.0672216506 0 3.4230400854 0.6787157432 0.3319263468