Gaussian 16 GINC-DEPAZ08 LAMSABHI Optimization basicity/ CONF83 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:-2.5934,-.4949,-.9911;-2.7862,.4586,-1.0135;-1.7964,-.5767,-1.5462;-.3423,.3679,1.3699;1.5219,-2.2987,.0916;3.0934,-2.5438,1.8444;-2.7664,2.3397,-1.1835;-3.1635,2.8809,-.4929;.2404,1.205,1.33;1.224,.9409,1.482;-3.1092,2.6937,-2.0109;.1513,1.5737,.3521;.6521,-2.4184,-.3276;.0187,-2.118,.3425;-1.2402,-.8775,1.2747;-1.8294,-.7374,.4856;3.0642,-1.997,1.051;3.8969,-2.1697,.597;2.6793,.6227,1.6615;2.906,.7255,2.5911;2.8457,-.3244,1.4585;.0075,-.5173,-2.1193;.2937,-.767,-3.0031;.3444,-1.2178,-1.5084;-.0153,1.9857,-1.0279;-.9648,2.2112,-1.113;.079,1.1332,-1.5088;-1.8222,-.9913,2.0337; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228855/Gau-17479.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228855/" 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/ CONF83 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 R30 1 1 1 2 3 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 16 7 22 9 15 13 17 17 8 11 26 10 12 19 25 14 24 16 28 18 21 20 21 23 24 27 26 27 0.973 0.9747 1.6803 1.889 1.8936 1.0208 1.5383 0.973 1.8412 0.9639 0.9631 0.9629 1.8076 1.0298 1.0489 1.5004 1.4498 0.9697 1.712 0.9948 0.9632 0.964 1.7354 0.9624 0.9828 0.9619 0.9886 1.7613 0.9796 0.9833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 2 2 3 1 2 2 2 8 8 11 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 3 3 3 23 23 24 12 12 26 1 1 1 3 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 16 16 22 8 11 26 11 26 26 10 12 12 14 24 24 16 28 28 6 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 103.3702 104.5815 96.6948 161.5609 119.3876 116.0851 86.3389 105.2343 115.0192 114.486 109.217 106.031 107.9911 104.3631 111.8092 98.1562 106.3114 113.5501 106.4835 111.1773 116.6666 100.0641 105.0674 110.9302 113.0778 108.7471 110.1153 105.2198 123.5975 96.6277 87.8886 106.4061 123.3378 115.8473 105.0405 102.0109 104.4796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 13 9 9 1 17 13 7 22 1 9 13 9 9 1 17 13 7 22 2 4 5 10 12 16 21 24 26 27 2 4 5 10 12 16 21 24 26 27 7 15 17 19 25 15 19 22 25 25 7 15 17 19 25 15 19 22 25 25 4 5 4 5 1 12 1 4 3 2 4 5 4 5 1 12 1 4 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.6695 174.519 181.6801 176.0413 174.3902 177.0666 174.2996 171.217 170.16 168.744 186.0243 176.3908 177.2861 181.8923 187.5717 180.4597 188.503 184.0717 173.0475 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 3 3 16 16 16 2 16 2 2 3 3 1 1 1 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 24 24 24 5 5 5 14 14 14 5 5 6 6 18 18 3 3 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 3 3 15 15 15 15 22 22 22 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 8 11 26 8 11 26 22 22 4 28 4 28 23 24 27 12 27 12 27 12 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 21 6 18 21 3 23 27 3 23 27 10 20 10 20 10 20 12 26 12 26 12 26 -151.9876 76.3987 -37.1726 -53.769 174.6173 61.046 77.186 -29.579 -38.2995 84.5407 66.4912 -170.6686 -178.3488 66.9073 -48.873 -69.3444 35.3438 50.0287 154.7169 174.9291 -80.3827 -134.1987 109.4121 -19.3749 -135.7642 -94.3566 21.2034 150.6942 -93.7459 63.4328 -44.6851 179.4048 71.2869 62.0211 -176.7011 -54.167 165.3841 -73.3381 49.196 -142.6107 90.9361 -54.8182 -34.4205 -160.8737 53.372 18.4471 135.3665 -98.6393 18.2802 142.8639 -100.2166 79.7609 -27.0007 -151.6892 101.5492 -14.9573 -121.7188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 615.3559697053 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= 1.42D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 25 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00107 0.00276 0.00325 0.00377 0.00439 0.00544 0.00665 0.00806 0.01022 0.01336 0.01465 0.01534 0.01777 0.01968 0.02295 0.02412 0.02479 0.02962 0.03152 0.03351 0.03577 0.03658 0.03841 0.04140 0.04604 0.04771 0.04926 0.05083 0.05400 0.05567 0.05751 0.05983 0.06038 0.06243 0.06403 0.06493 0.06778 0.07004 0.07108 0.07283 0.07398 0.07788 0.08098 0.08147 0.08583 0.08990 0.09326 0.09435 0.09881 0.10038 0.10632 0.10826 0.11040 0.11461 0.12217 0.13102 0.14604 0.31008 0.37851 0.40450 0.42873 0.46305 0.47233 0.48751 0.49119 0.50304 0.51344 0.52304 0.53153 0.54647 0.54691 0.54775 0.54821 0.54910 0.55042 0.55260 0.66156 -1.39333094e-07 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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 1.84560 1.84924 3.25304 3.52663 3.49789 1.91700 2.98446 1.84623 3.47587 1.82677 1.82598 1.82579 3.44177 1.93465 1.96203 2.90187 2.83247 1.84314 3.29903 1.87704 1.82436 1.82686 3.33172 1.82513 1.85968 1.82316 1.86782 3.36618 1.85256 1.85864 1.81759 1.85529 1.69615 2.88456 2.03865 2.05719 1.42764 1.84084 2.01483 2.07363 1.90791 1.85892 1.90890 1.84366 1.98278 1.72152 1.83551 2.04501 1.87183 1.93966 2.04534 1.68379 1.83864 1.97005 1.98968 1.94449 1.92881 1.84667 2.20956 1.75930 1.44248 1.86688 2.18164 1.94595 1.81199 1.80648 1.82993 3.04135 3.11215 3.14273 3.17246 3.07086 2.98966 3.06553 2.96138 3.01933 3.01065 3.01520 3.28514 3.12472 3.10153 3.12761 3.28910 3.17763 3.27474 3.26641 3.00611 -2.52561 1.48382 -0.55471 -0.78325 -3.05701 1.18765 1.45210 -0.44811 -0.63551 1.57789 1.20863 -2.86115 3.05870 0.95079 -0.97918 -1.29836 0.55198 0.70143 2.55177 2.95903 -1.47382 -2.46204 1.75485 -0.43166 -2.49795 -1.46110 0.59975 2.78799 -1.43434 1.18275 -0.71379 -3.04529 1.34135 1.37669 -2.79330 -0.67470 -3.03682 -0.92362 1.19498 -2.43665 1.52706 -0.98251 -0.52407 -2.84354 0.93007 0.04133 2.15110 -1.98113 0.12864 2.18424 -1.98918 1.38637 -0.46619 -2.64046 1.79016 -0.32378 -2.17634 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00014 -0.00105 0.00030 -0.00176 -0.00011 0.00066 0.00009 -0.00024 0.00004 0.00003 0.00004 -0.00041 0.00005 -0.00013 0.00010 0.00057 0.00005 -0.00080 0.00015 0.00003 0.00004 -0.00071 0.00008 0.00012 0.00004 0.00015 0.00072 0.00006 -0.00001 -0.00009 0.00047 0.00019 0.00020 0.00202 -0.00001 -0.00119 -0.00007 0.00070 -0.00151 -0.00010 0.00001 0.00011 -0.00015 -0.00006 -0.00030 0.00050 0.00030 0.00004 -0.00006 -0.00051 0.00037 -0.00001 0.00000 0.00022 -0.00057 -0.00026 -0.00021 -0.00107 0.00027 0.00033 -0.00013 0.00123 -0.00082 0.00048 -0.00013 -0.00008 0.00039 0.00027 0.00006 -0.00096 -0.00020 -0.00000 0.00045 0.00012 0.00131 -0.00110 0.00069 0.00098 -0.00173 0.00065 -0.00112 0.00006 0.00034 0.00046 -0.00084 0.00046 -0.00122 -0.00310 -0.00088 -0.00079 -0.00267 -0.00045 -0.00189 -0.00243 0.00048 0.00126 0.00049 0.00127 0.00134 0.00197 0.00278 0.00031 0.00060 0.00223 0.00252 0.00090 0.00119 -0.00058 -0.00097 -0.00055 -0.00095 0.00184 0.00077 0.00203 0.00096 -0.00044 -0.00044 -0.00020 -0.00020 0.00002 -0.00058 -0.00003 -0.00025 -0.00085 -0.00029 0.00094 0.00231 0.00130 0.00059 0.00197 0.00096 0.00035 -0.00046 0.00013 -0.00068 0.00008 -0.00073 0.00012 -0.00022 -0.00084 -0.00118 -0.00021 -0.00055 -0.00003 -0.00017 0.00138 -0.00089 0.00214 0.00010 -0.00071 -0.00012 0.00023 -0.00006 -0.00006 -0.00007 0.00039 -0.00011 0.00014 0.00001 -0.00067 -0.00010 0.00103 -0.00022 -0.00004 -0.00006 0.00091 -0.00011 -0.00016 -0.00007 -0.00019 -0.00127 -0.00008 0.00003 0.00015 -0.00066 -0.00014 -0.00047 -0.00278 0.00006 0.00142 0.00010 -0.00099 0.00225 0.00008 -0.00003 -0.00017 0.00018 -0.00022 0.00031 -0.00039 -0.00040 -0.00010 0.00027 0.00064 -0.00058 -0.00002 0.00008 -0.00040 0.00089 0.00033 0.00017 0.00145 -0.00012 -0.00043 0.00011 -0.00175 0.00108 -0.00055 0.00005 0.00010 -0.00053 -0.00016 0.00021 0.00071 0.00001 -0.00000 -0.00035 -0.00046 -0.00141 0.00141 -0.00088 -0.00090 0.00110 -0.00091 0.00110 0.00023 -0.00046 -0.00080 0.00087 -0.00021 0.00151 0.00405 0.00089 0.00107 0.00361 0.00045 0.00270 0.00340 -0.00049 -0.00125 -0.00047 -0.00123 -0.00153 -0.00254 -0.00357 -0.00058 -0.00099 -0.00327 -0.00367 -0.00142 -0.00183 0.00019 0.00067 0.00008 0.00056 -0.00243 -0.00112 -0.00242 -0.00111 0.00073 0.00078 0.00040 0.00045 -0.00015 0.00057 -0.00016 0.00019 0.00091 0.00018 -0.00097 -0.00305 -0.00138 -0.00072 -0.00280 -0.00113 0.00018 0.00138 0.00024 0.00145 0.00042 0.00163 0.00018 0.00054 0.00138 0.00174 0.00039 0.00075 0.00000 -0.00003 0.00033 -0.00058 0.00038 -0.00000 -0.00005 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00007 0.00002 0.00011 -0.00010 -0.00005 0.00023 -0.00007 -0.00002 -0.00002 0.00020 -0.00003 -0.00005 -0.00002 -0.00004 -0.00055 -0.00002 0.00002 0.00006 -0.00019 0.00005 -0.00027 -0.00076 0.00005 0.00023 0.00003 -0.00029 0.00074 -0.00002 -0.00002 -0.00007 0.00003 -0.00028 0.00001 0.00011 -0.00010 -0.00006 0.00022 0.00013 -0.00021 -0.00003 0.00009 -0.00018 0.00032 0.00007 -0.00003 0.00038 0.00015 -0.00010 -0.00001 -0.00052 0.00025 -0.00007 -0.00008 0.00002 -0.00014 0.00011 0.00027 -0.00025 -0.00019 -0.00001 0.00009 -0.00034 -0.00010 0.00031 -0.00019 0.00008 -0.00063 -0.00025 -0.00002 0.00029 -0.00012 -0.00034 0.00003 0.00026 0.00029 0.00095 0.00002 0.00027 0.00094 0.00000 0.00080 0.00097 -0.00001 0.00001 0.00003 0.00004 -0.00019 -0.00057 -0.00080 -0.00028 -0.00039 -0.00103 -0.00115 -0.00052 -0.00064 -0.00039 -0.00030 -0.00047 -0.00039 -0.00059 -0.00035 -0.00039 -0.00015 0.00029 0.00034 0.00020 0.00025 -0.00014 -0.00001 -0.00019 -0.00006 0.00006 -0.00011 -0.00004 -0.00074 -0.00008 -0.00013 -0.00083 -0.00017 0.00053 0.00092 0.00037 0.00077 0.00051 0.00090 0.00030 0.00032 0.00055 0.00056 0.00018 0.00020 1.84560 1.84921 3.25337 3.52605 3.49826 1.91700 2.98441 1.84620 3.47585 1.82675 1.82596 1.82576 3.44175 1.93458 1.96204 2.90198 2.83237 1.84309 3.29926 1.87697 1.82435 1.82684 3.33193 1.82510 1.85963 1.82314 1.86778 3.36563 1.85253 1.85865 1.81765 1.85511 1.69620 2.88429 2.03790 2.05724 1.42787 1.84086 2.01454 2.07437 1.90788 1.85889 1.90883 1.84369 1.98250 1.72154 1.83562 2.04490 1.87177 1.93987 2.04546 1.68358 1.83861 1.97014 1.98950 1.94480 1.92889 1.84664 2.20994 1.75945 1.44238 1.86687 2.18111 1.94620 1.81192 1.80640 1.82995 3.04121 3.11226 3.14300 3.17221 3.07066 2.98965 3.06563 2.96104 3.01923 3.01096 3.01501 3.28522 3.12409 3.10128 3.12759 3.28939 3.17751 3.27440 3.26645 3.00637 -2.52532 1.48477 -0.55469 -0.78298 -3.05607 1.18766 1.45290 -0.44713 -0.63552 1.57790 1.20866 -2.86111 3.05851 0.95022 -0.97998 -1.29864 0.55159 0.70040 2.55062 2.95850 -1.47446 -2.46243 1.75454 -0.43213 -2.49834 -1.46169 0.59939 2.78760 -1.43449 1.18304 -0.71345 -3.04509 1.34160 1.37655 -2.79331 -0.67489 -3.03688 -0.92356 1.19487 -2.43669 1.52632 -0.98259 -0.52420 -2.84437 0.92990 0.04186 2.15202 -1.98075 0.12941 2.18475 -1.98828 1.38667 -0.46587 -2.63992 1.79072 -0.32360 -2.17614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.001577 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.966855e-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 R30 1 1 1 2 3 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 16 7 22 9 15 13 17 17 8 11 26 10 12 19 25 14 24 16 28 18 21 20 21 23 24 27 26 27 0.9766 0.9786 1.7214 1.8662 1.851 1.0144 1.5793 0.977 1.8394 0.9667 0.9663 0.9662 1.8213 1.0238 1.0383 1.5356 1.4989 0.9753 1.7458 0.9933 0.9654 0.9667 1.7631 0.9658 0.9841 0.9648 0.9884 1.7813 0.9803 0.9835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 2 2 3 1 2 2 2 8 8 11 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 3 3 3 23 23 24 12 12 26 1 1 1 3 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 16 16 22 8 11 26 11 26 26 10 12 12 14 24 24 16 28 28 6 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 104.1403 106.3005 97.1822 165.2732 116.8062 117.8681 81.798 105.4722 115.4412 118.81 109.3149 106.508 109.3721 105.6342 113.6048 98.6361 105.1668 117.1703 107.2481 111.1343 117.1891 96.4743 105.3461 112.8756 114.0002 111.4108 110.5129 105.8065 126.5986 100.8005 82.6479 106.9642 124.9985 111.4946 103.8195 103.5036 104.8471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 13 9 9 1 17 13 7 22 1 9 13 9 9 1 17 13 7 2 4 5 10 12 16 21 24 26 27 2 4 5 10 12 16 21 24 26 7 15 17 19 25 15 19 22 25 25 7 15 17 19 25 15 19 22 25 4 5 4 5 1 12 1 4 3 2 4 5 4 5 1 12 1 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.2565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3133 180.065 181.7687 175.947 171.2949 175.6422 169.6743 172.9946 172.4978 172.7585 188.2247 179.0331 177.7049 179.1987 188.4516 182.0647 187.6288 187.1518 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 3 3 16 16 16 2 16 2 2 3 3 1 1 1 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 24 24 24 5 5 5 14 14 14 5 5 6 6 18 18 3 3 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 7 7 7 7 7 7 3 3 15 15 15 15 22 22 22 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 8 11 26 8 11 26 22 22 4 28 4 28 23 24 27 12 27 12 27 12 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 21 6 18 21 3 23 27 3 23 27 10 20 10 20 10 20 12 26 12 26 12 -144.7066 85.0164 -31.7823 -44.8769 -175.1538 68.0475 83.1989 -25.6746 -36.4123 90.4066 69.2494 -163.9318 175.2503 54.4763 -56.1028 -74.3907 31.626 40.1891 146.2058 169.5397 -84.4437 -141.0646 100.5455 -24.7322 -143.1221 -83.715 34.363 159.7403 -82.1817 67.7668 -40.8974 -174.4823 76.8535 78.8786 -160.044 -38.6573 -173.9968 -52.9194 68.4673 -139.6098 87.4944 -56.2936 -30.0269 -162.9227 53.2893 2.368 123.2488 -113.5102 7.3706 125.1477 -113.9715 79.4332 -26.7106 -151.2875 102.5687 -18.5511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0262434598 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:-2.5934,-.4949,-.9911;-2.7862,.4586,-1.0135;-1.7964,-.5767,-1.5462;-.3423,.3679,1.3699;1.5219,-2.2987,.0916;3.0934,-2.5438,1.8444;-2.7664,2.3397,-1.1835;-3.1635,2.8809,-.4929;.2404,1.205,1.3301;1.224,.9409,1.482;-3.1092,2.6937,-2.0108;.1513,1.5737,.3521;.6521,-2.4184,-.3276;.0187,-2.118,.3425;-1.2402,-.8775,1.2747;-1.8294,-.7374,.4856;3.0642,-1.9971,1.051;3.8969,-2.1697,.597;2.6793,.6227,1.6615;2.906,.7255,2.5911;2.8457,-.3244,1.4585;.0075,-.5173,-2.1193;.2937,-.767,-3.0031;.3444,-1.2178,-1.5084;-.0153,1.9857,-1.0279;-.9648,2.2112,-1.113;.079,1.1332,-1.5088;-1.8222,-.9913,2.0337; 0.000000 0.972974 0.000000 0.974735 1.528202 0.000000 3.374378 3.414919 3.392684 0.000000 4.621927 5.232964 4.081519 3.495684 0.000000 6.676638 7.193811 6.266961 4.528402 2.366765 0.000000 2.846380 1.888957 3.094844 4.035457 6.444449 8.206952 0.000000 3.459654 2.506240 3.864416 4.212470 7.008811 8.604578 0.963113 0.000000 4.038311 3.899975 3.949141 1.020756 3.930902 4.738935 4.080035 4.209319 0.000000 4.769784 4.747890 4.538283 1.671626 3.537907 3.970979 4.998578 5.187933 1.029771 0.000000 3.387157 2.468803 3.554570 4.949253 7.126844 8.986994 0.962932 1.530429 4.959611 5.835207 0.000000 3.690047 3.425977 3.467118 1.653329 4.116008 5.275982 3.384988 3.662090 1.048907 1.681628 4.179595 0.000000 3.830649 4.535395 3.297292 3.410843 0.972982 3.269981 5.921097 6.532209 4.005852 3.858370 6.566218 4.080417 0.000000 3.352059 4.042885 3.039284 2.713915 1.534672 3.448233 5.473296 5.984441 3.473721 3.479658 6.202781 3.694023 0.969744 0.000000 2.666793 3.067776 2.890934 1.538264 3.323947 4.677643 4.327043 4.577083 2.555806 3.069530 5.200196 2.965751 2.919325 1.998150 0.000000 1.680266 2.143162 2.038450 2.053128 3.718121 5.416918 3.623961 3.978677 2.961500 3.624011 4.432043 3.046692 3.105657 2.311294 0.994759 0.000000 6.199693 6.672365 5.691101 4.159217 1.841236 0.963912 7.602499 8.060005 4.278489 3.493394 8.336086 4.660902 2.810084 3.129189 4.453247 5.084737 0.000000 6.888520 7.359757 6.288444 5.000748 2.431572 1.530186 8.240493 8.749097 5.029552 4.195641 8.918519 5.301193 3.383128 3.886865 5.340280 5.903806 0.963975 0.000000 6.007220 6.087225 5.635529 3.046294 3.512600 3.198683 6.379512 6.624146 2.529267 1.500403 7.161142 3.001595 4.161068 4.040996 4.214557 4.854006 2.717366 3.226962 0.000000 6.675743 6.742856 6.397299 3.488661 4.160376 3.358707 7.002175 7.141169 2.987612 2.026216 7.825285 3.649804 4.845958 4.634449 4.636114 5.384979 3.131971 3.652458 0.962384 0.000000 5.967743 6.200221 5.535414 3.263521 2.741960 2.266207 6.750888 7.084728 3.023832 2.057064 7.523767 3.476624 3.519508 3.529042 4.127255 4.793150 1.735359 2.291759 0.982849 1.545576 0.000000 2.835111 3.159114 1.893605 3.616696 3.217910 5.416629 4.090587 4.924277 3.862477 4.071346 4.476190 3.240483 2.690752 2.936412 3.633962 3.195041 4.645913 5.023603 4.767856 5.668687 4.570936 0.000000 3.529504 3.866069 2.554801 4.562403 3.664956 5.873079 4.725112 5.617884 4.761064 4.888609 4.953857 4.093434 3.164535 3.618511 4.545834 4.084075 5.062117 5.283159 5.420366 6.351902 5.158916 0.961947 0.000000 3.069330 3.585495 2.234982 3.357166 2.261666 4.533920 4.736922 5.489620 3.733317 3.791614 5.242081 3.360196 1.711950 2.083804 3.220623 2.988711 3.815208 4.237882 4.345959 5.210026 3.982129 0.988580 1.561992 0.000000 3.577883 3.163937 3.163330 2.911021 4.687486 6.199218 2.778163 3.316460 2.496985 2.987879 3.322607 1.449844 4.509182 4.326596 3.873067 3.605211 5.446870 5.934112 4.043703 4.818683 4.438995 2.730717 3.402066 3.259226 0.000000 3.160729 2.529719 2.941362 3.154458 5.289069 6.915562 1.807590 2.380654 2.904068 3.624778 2.374335 1.949046 4.966419 4.672026 3.913779 3.463820 6.214997 6.764115 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3.89623 3.89912 3.91817 3.92676 3.93564 3.93947 3.95477 3.96532 4.95360 4.98291 4.99652 5.00770 5.01502 5.02035 5.03204 5.03842 5.16667 5.37349 5.38787 5.40144 5.41099 5.43503 5.43831 5.48401 5.50862 5.59860 5.60962 5.64823 5.65966 5.67245 5.68338 5.71797 5.75414 5.78540 5.81341 49.85987 49.86942 49.87224 49.89901 49.91459 49.92042 49.93046 49.93538 49.98398 1-A. 3.0699 2.7227 2.3582 4.7327 15.8529 -65.9918 -43.9239 -7.9858 4.1807 12.3576 47.2072 -34.6375 -12.5696 -7.9858 4.1807 12.3576 58.5980 31.9579 17.9721 6.6113 55.0039 -5.6562 3.6758 -22.8314 2.7787 -1.3700 -232.3405 -826.8845 -276.1317 -255.9824 46.9292 32.7297 67.6857 -11.7538 44.8932 -377.4261 -302.1844 -186.7285 77.0664 32.9434 -1.7992 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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3.254847 4.706011 4.940834 5.062403 5.934967 4.811044 0.000000 3.524278 3.899284 2.546844 4.677391 3.744589 5.905206 4.900334 5.748264 4.873073 5.085040 5.244540 4.175730 3.237203 3.674621 4.603203 4.147793 5.103618 5.179491 5.741999 6.645265 5.413276 0.964777 0.000000 3.101620 3.627650 2.255844 3.430257 2.316925 4.608104 4.842958 5.520153 3.783793 3.915754 5.442211 3.355141 1.745773 2.123767 3.272661 3.057428 3.874459 4.176475 4.575816 5.403469 4.182607 0.988408 1.569781 0.000000 3.456870 3.046486 3.034926 2.954259 4.520858 6.205977 2.791965 3.315684 2.535550 3.059896 3.402830 1.498880 4.351138 4.131278 3.906314 3.616187 5.351813 5.677696 4.178485 4.989917 4.491283 2.753653 3.441285 3.218837 0.000000 3.052808 2.414560 2.844230 3.188788 5.176210 6.980482 1.821307 2.400596 2.911085 3.658426 2.438573 1.977287 4.865555 4.526796 3.957777 3.489454 6.167356 6.556794 4.944064 5.682686 5.300175 3.116958 3.813878 3.694461 0.980332 0.000000 3.048773 2.877687 2.399040 3.079540 3.952875 5.857502 3.153169 3.835726 2.915688 3.343812 3.713468 1.975471 3.679774 3.602496 3.713960 3.348701 4.990871 5.275324 4.356754 5.229336 4.453741 1.781305 2.464797 2.332435 0.983548 1.556455 0.000000 3.228289 3.618106 3.652068 2.195151 4.038222 5.498656 4.818663 4.802862 3.179855 3.706471 5.714608 3.718998 3.588238 2.618626 0.965411 1.577117 5.278147 6.156117 4.852317 5.068084 4.861535 4.617602 5.513161 4.194565 4.730526 4.681868 4.619356 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= 1.51D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 1.20780009e+00 1.07119392e+00 9.27787835e-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 -0.001348016 -0.001356989 0.000097651 -0.000970916 0.003321795 -0.000311270 0.002744822 -0.000271355 -0.001693571 0.001209212 0.001129825 0.000220386 0.003640308 0.000293261 0.002013407 -0.000232522 -0.001768286 0.002461224 0.002000903 -0.002769915 0.000689569 -0.001186817 0.001546425 0.002750356 0.000312235 0.000582324 0.000127527 -0.002398748 0.000540117 -0.000472286 -0.001242453 0.001157816 -0.003227925 0.000047065 -0.000849637 0.002422171 -0.001503326 -0.001653944 -0.001857777 -0.002538362 0.001800291 0.002184519 0.001004867 -0.002262763 -0.000888882 -0.000357342 -0.000374571 -0.000146349 -0.001598315 0.000927812 -0.001200603 0.002315369 -0.000242938 -0.001779500 0.000858652 0.001262521 -0.001376078 0.001420399 0.001105407 0.003584154 0.000459091 -0.002121186 -0.000862108 -0.001441027 0.001426379 0.000870860 0.000747121 -0.000569196 -0.002708573 0.000167867 -0.000775325 0.000009926 0.001175570 0.001808220 -0.001717792 -0.001781176 0.000349838 -0.000455667 -0.000348128 -0.001496105 -0.000923823 -0.001156333 -0.000739820 0.002190453 0.003640308 0.001580407 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.770329970457 -688.770335838077 -0.000005867620 -688.770335850965 -0.000000012888 -688.770335900483 -0.000000049518 -688.770335902414 -0.000000001931 -688.770335902450 -0.000000000036 -688.770335902481 -0.000000000031 -688.770335902 7 6.863551452974e+02 -2.839629644369e+03 8.519288045357e+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) PT21866.800S Tue Aug 1 12:43:54 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 -0.687892 0.380757 0.340151 0.481689 0.402542 0.326042 -0.660071 0.327726 -0.708888 0.538059 0.334793 0.489979 -0.702365 0.329272 -0.750797 0.419642 -0.648296 0.332863 -0.771565 0.337564 0.471945 -0.747019 0.353954 0.386432 -0.733576 0.409414 0.394831 0.352815 1.00000 -19.17371 -19.15065 -19.14752 -19.14021 -19.13910 -19.13096 -19.12981 -19.12013 -19.11930 -1.07864 -1.04060 -1.03696 -1.03027 -1.02438 -1.02203 -1.01165 -1.00655 -0.99924 -0.57941 -0.56966 -0.55388 -0.55116 -0.54912 -0.54739 -0.54415 -0.53800 -0.52909 -0.52556 -0.45454 -0.44557 -0.43807 -0.41305 -0.40681 -0.39832 -0.39672 -0.38982 -0.37341 -0.34628 -0.34493 -0.34222 -0.33810 -0.33307 -0.33109 -0.32285 -0.32163 0.00140 0.02204 0.04550 0.04903 0.05774 0.08274 0.09372 0.09822 0.10358 0.10611 0.11937 0.12121 0.12931 0.13543 0.14206 0.14819 0.15115 0.15524 0.16537 0.17454 0.17930 0.18856 0.19251 0.20003 0.20290 0.20563 0.21482 0.22050 0.22623 0.23565 0.23633 0.23853 0.24805 0.25042 0.25898 0.26014 0.27157 0.27389 0.27672 0.27877 0.28856 0.29769 0.30024 0.30419 0.30834 0.31412 0.33124 0.36716 0.37223 0.39791 0.43409 0.44598 0.45251 0.48287 0.48854 0.49372 0.49857 0.50664 0.52127 0.52926 0.54105 0.54566 0.55002 0.56346 0.57211 0.58530 0.59646 0.61251 0.63252 0.64851 0.65853 0.66981 0.67451 0.68594 0.89845 0.91411 0.92238 0.94379 0.94958 0.96100 0.97433 0.99034 0.99679 1.00832 1.02242 1.03018 1.03571 1.04584 1.05018 1.05496 1.06084 1.06304 1.06812 1.07790 1.08276 1.09883 1.09993 1.10704 1.12403 1.13876 1.16012 1.19124 1.21828 1.23814 1.24221 1.25496 1.26829 1.27724 1.28844 1.29116 1.30145 1.32035 1.33859 1.34698 1.35639 1.37585 1.38899 1.39772 1.42606 1.44308 1.44519 1.45388 1.47758 1.50911 1.51370 1.53328 1.55716 1.56460 1.57534 1.58262 1.59302 1.61427 1.63522 1.64827 1.66553 1.68317 1.68424 1.70517 1.72098 1.73288 1.75233 1.76139 1.79639 1.80648 1.82595 1.87714 1.90610 1.96851 1.97290 2.01330 2.03250 2.06533 2.08924 2.10443 2.12367 2.15475 2.19834 2.21609 2.25524 2.27408 2.29192 2.34875 2.35644 2.37399 2.39987 2.44238 2.45693 2.52240 2.53940 2.55853 2.56338 2.56767 2.59332 2.61661 2.68141 2.69011 2.71496 2.71862 2.72879 2.75940 2.77550 2.78363 2.82197 2.85014 2.86733 2.92262 3.07338 3.08009 3.09569 3.09767 3.10628 3.11118 3.11947 3.13028 3.13926 3.14426 3.15498 3.16606 3.17037 3.18089 3.19861 3.22134 3.26917 3.28677 3.29545 3.30748 3.31085 3.31324 3.31990 3.32498 3.34424 3.35581 3.51777 3.66889 3.67571 3.68776 3.69376 3.69940 3.71251 3.74320 3.76237 3.85716 3.87316 3.88460 3.89691 3.91070 3.91662 3.93030 3.93694 3.94710 3.95347 4.95299 4.98232 4.99051 5.00273 5.01047 5.01997 5.03074 5.03794 5.14312 5.36999 5.38371 5.39748 5.41567 5.42772 5.43617 5.48443 5.48963 5.59252 5.60318 5.63965 5.64857 5.65563 5.67456 5.72475 5.74467 5.77370 5.77679 49.85638 49.86388 49.86617 49.89629 49.91192 49.91720 49.93068 49.93425 49.98392 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 -0.715753 0.391991 0.350957 0.473308 0.411552 0.328923 -0.665806 0.325561 -0.685388 0.550340 0.341819 0.487543 -0.737674 0.349645 -0.739031 0.404204 -0.652082 0.331085 -0.765250 0.337001 0.458331 -0.750337 0.362536 0.386120 -0.736207 0.403904 0.390959 0.361752 1.00000 1.29496309e+00 1.26032269e+00 7.73958813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2915 3.2034 1.9672 4.9966 12.5807 -61.8415 -44.7391 -10.2829 2.8293 15.3428 43.9140 -30.5082 -13.4058 -10.2829 2.8293 15.3428 68.3036 26.2262 26.1847 -0.8433 58.8232 -17.4573 8.1030 -21.0006 -4.6227 3.5570 -311.8937 -777.6191 -299.7492 -301.9323 49.1176 18.4584 92.0079 -25.1507 52.9403 -360.5587 -313.5708 -177.0303 86.3494 32.7133 -1.0875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7703359 1.377E-9 1.555E-5 10.2266531,-11.1965186,0.9698655,-27.7589444,9.0670536,-8.0413635 C01 [X(H19O9)] 0.9169147 0.3126427 1.7105195 0.000014033 -0.000005764 0.000031557 0.000005013 0.000029692 0.000010073 -0.000021274 0.000006868 -0.000043690 0.000020488 -0.000002561 0.000007646 -0.000001318 0.000024007 -0.000015251 0.000007328 -0.000002803 -0.000000452 0.000017488 0.000004628 -0.000037727 0.000015298 0.000000833 -0.000002041 0.000003143 0.000006322 -0.000001294 -0.000002495 0.000003667 -0.000014780 -0.000004593 0.000004894 0.000007332 0.000010170 -0.000001289 -0.000008568 -0.000033556 -0.000024081 0.000030541 0.000006803 0.000001211 -0.000003560 0.000003770 0.000021613 -0.000013486 -0.000016274 0.000003397 0.000017865 -0.000025959 -0.000030261 0.000018003 -0.000007079 -0.000007264 0.000001716 -0.000004499 0.000005582 -0.000003674 0.000020873 -0.000009695 -0.000010083 0.000002155 -0.000003036 -0.000006039 -0.000030314 0.000001701 0.000039392 -0.000002722 -0.000004763 0.000004630 0.000017324 -0.000006969 0.000001383 -0.000000599 0.000015408 -0.000006983 0.000001723 -0.000010137 0.000003888 0.000007377 -0.000036225 -0.000011060 -0.000002306 0.000015024 0.000004662 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:-2.6128,-.3896,-1.0564;-2.7475,.5773,-1.0825;-1.8069,-.5333,-1.5926;-.3892,.3484,1.3668;1.5406,-2.1841,.2217;3.3814,-2.5485,1.6635;-2.7076,2.4415,-1.1592;-3.0233,2.9166,-.3793;.1989,1.1716,1.2918;1.1609,.9243,1.5397;-3.1326,2.8718,-1.9127;.165,1.4689,.2976;.6561,-2.3425,-.1616;.0225,-1.9542,.4702;-1.3321,-.9142,1.2628;-1.9154,-.7391,.4781;3.1992,-1.9043,.9661;3.962,-1.9459,.3737;2.6268,.6196,1.8809;2.779,.6431,2.8344;2.8657,-.2908,1.5937;-.0658,-.6942,-2.1997;.2135,-.9965,-3.0723;.3014,-1.3339,-1.5417;.0206,1.8481,-1.1453;-.9123,2.1405,-1.2184;.0513,.984,-1.6141;-1.9103,-1.0957,2.0144; Gaussian 16 GINC-DEPAZ08 LAMSABHI Optimization basicity/ CONF83 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:-2.6128,-.3896,-1.0564;-2.7475,.5773,-1.0825;-1.8069,-.5333,-1.5926;-.3892,.3484,1.3668;1.5406,-2.1841,.2217;3.3814,-2.5485,1.6635;-2.7076,2.4415,-1.1592;-3.0233,2.9166,-.3793;.1989,1.1716,1.2918;1.1609,.9243,1.5397;-3.1326,2.8718,-1.9127;.165,1.4689,.2976;.6561,-2.3425,-.1616;.0225,-1.9542,.4702;-1.3321,-.9142,1.2628;-1.9154,-.7391,.4781;3.1992,-1.9043,.9661;3.962,-1.9459,.3737;2.6268,.6196,1.8809;2.779,.6431,2.8344;2.8657,-.2908,1.5937;-.0658,-.6942,-2.1997;.2135,-.9965,-3.0723;.3014,-1.3339,-1.5417;.0206,1.8481,-1.1453;-.9123,2.1405,-1.2184;.0513,.984,-1.6141;-1.9103,-1.0957,2.0144; Optimization basicity/ CONF83 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/CONF83/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 R30 1 1 1 2 3 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 16 7 22 9 15 13 17 17 8 11 26 10 12 19 25 14 24 16 28 18 21 20 21 23 24 27 26 27 0.9766 0.9786 1.7214 1.8662 1.851 1.0144 1.5793 0.977 1.8394 0.9667 0.9663 0.9662 1.8213 1.0238 1.0383 1.5356 1.4989 0.9753 1.7458 0.9933 0.9654 0.9667 1.7631 0.9658 0.9841 0.9648 0.9884 1.7813 0.9803 0.9835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 A35 A36 A37 2 2 3 1 2 2 2 8 8 11 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 3 3 3 23 23 24 12 12 26 1 1 1 3 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 16 16 22 8 11 26 11 26 26 10 12 12 14 24 24 16 28 28 6 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 104.1403 106.3005 97.1822 165.2732 116.8062 117.8681 81.798 105.4722 115.4412 118.81 109.3149 106.508 109.3721 105.6342 113.6048 98.6361 105.1668 117.1703 107.2481 111.1343 117.1891 96.4743 105.3461 112.8756 114.0002 111.4108 110.5129 105.8065 126.5986 100.8005 82.6479 106.9642 124.9985 111.4946 103.8195 103.5036 104.8471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 13 9 9 1 17 13 7 22 1 9 13 9 9 1 17 13 7 22 2 4 5 10 12 16 21 24 26 27 2 4 5 10 12 16 21 24 26 27 7 15 17 19 25 15 19 22 25 25 7 15 17 19 25 15 19 22 25 25 4 5 4 5 1 12 1 4 3 2 4 5 4 5 1 12 1 4 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.2565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3133 180.065 181.7687 175.947 171.2949 175.6422 169.6743 172.9946 172.4978 172.7585 188.2247 179.0331 177.7049 179.1987 188.4516 182.0647 187.6288 187.1518 172.2375 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 3 3 16 16 16 2 16 2 2 3 3 1 1 1 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 24 24 24 5 5 5 14 14 14 5 5 6 6 18 18 3 3 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 3 3 15 15 15 15 22 22 22 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 8 11 26 8 11 26 22 22 4 28 4 28 23 24 27 12 27 12 27 12 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 21 6 18 21 3 23 27 3 23 27 10 20 10 20 10 20 12 26 12 26 12 26 -144.7066 85.0164 -31.7823 -44.8769 -175.1538 68.0475 83.1989 -25.6746 -36.4123 90.4066 69.2494 -163.9318 175.2503 54.4763 -56.1028 -74.3907 31.626 40.1891 146.2058 169.5397 -84.4437 -141.0646 100.5455 -24.7322 -143.1221 -83.715 34.363 159.7403 -82.1817 67.7668 -40.8974 -174.4823 76.8535 78.8786 -160.044 -38.6573 -173.9968 -52.9194 68.4673 -139.6098 87.4944 -56.2936 -30.0269 -162.9227 53.2893 2.368 123.2488 -113.5102 7.3706 125.1477 -113.9715 79.4332 -26.7106 -151.2875 102.5687 -18.5511 -124.695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00032 0.00076 0.00103 0.00151 0.00169 0.00193 0.00204 0.00281 0.00337 0.00383 0.00387 0.00478 0.00536 0.00614 0.00628 0.00697 0.00758 0.00806 0.00836 0.00880 0.00946 0.00978 0.01017 0.01045 0.01136 0.01181 0.01202 0.01241 0.01278 0.01308 0.01397 0.01447 0.01517 0.01622 0.01671 0.01765 0.01841 0.01939 0.01989 0.02244 0.02246 0.02416 0.02661 0.02886 0.03206 0.03332 0.03601 0.04639 0.05022 0.05264 0.05344 0.05660 0.05906 0.06286 0.06321 0.07036 0.07277 0.15845 0.30794 0.35181 0.35976 0.40871 0.41783 0.43785 0.43916 0.45508 0.46011 0.46814 0.47460 0.47928 0.52106 0.52234 0.52390 0.52476 0.52570 0.52643 0.52858 Angle between quadratic step and forces= 58.48 degrees. 1 2 3 0.00182756 0.00000459 0.00000000 0.00000661 0.00000144 0.00000144 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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 1.84560 1.84924 3.25304 3.52663 3.49789 1.91700 2.98446 1.84623 3.47587 1.82677 1.82598 1.82579 3.44177 1.93465 1.96203 2.90187 2.83247 1.84314 3.29903 1.87704 1.82436 1.82686 3.33172 1.82513 1.85968 1.82316 1.86782 3.36618 1.85256 1.85864 1.81759 1.85529 1.69615 2.88456 2.03865 2.05719 1.42764 1.84084 2.01483 2.07363 1.90791 1.85892 1.90890 1.84366 1.98278 1.72152 1.83551 2.04501 1.87183 1.93966 2.04534 1.68379 1.83864 1.97005 1.98968 1.94449 1.92881 1.84667 2.20956 1.75930 1.44248 1.86688 2.18164 1.94595 1.81199 1.80648 1.82993 3.04135 3.11215 3.14273 3.17246 3.07086 2.98966 3.06553 2.96138 3.01933 3.01065 3.01520 3.28514 3.12472 3.10153 3.12761 3.28910 3.17763 3.27474 3.26641 3.00611 -2.52561 1.48382 -0.55471 -0.78325 -3.05701 1.18765 1.45210 -0.44811 -0.63551 1.57789 1.20863 -2.86115 3.05870 0.95079 -0.97918 -1.29836 0.55198 0.70143 2.55177 2.95903 -1.47382 -2.46204 1.75485 -0.43166 -2.49795 -1.46110 0.59975 2.78799 -1.43434 1.18275 -0.71379 -3.04529 1.34135 1.37669 -2.79330 -0.67470 -3.03682 -0.92362 1.19498 -2.43665 1.52706 -0.98251 -0.52407 -2.84354 0.93007 0.04133 2.15110 -1.98113 0.12864 2.18424 -1.98918 1.38637 -0.46619 -2.64046 1.79016 -0.32378 -2.17634 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00008 -0.00038 -0.00156 0.00123 -0.00001 0.00005 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00010 -0.00010 0.00016 0.00026 -0.00046 0.00001 0.00033 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00223 -0.00004 0.00022 -0.00003 -0.00028 0.00098 -0.00354 -0.00284 0.00082 -0.00022 0.00005 -0.00213 0.00419 -0.00010 -0.00025 -0.00015 -0.00010 -0.00110 -0.00113 0.00064 -0.00001 -0.00006 0.00198 -0.00049 0.00008 -0.00005 0.00047 -0.00186 0.00091 -0.00004 -0.00010 0.00238 0.00207 0.00044 -0.00004 -0.00390 0.00026 0.00013 -0.00061 0.00002 0.00015 0.00038 0.00029 -0.00037 -0.00035 0.00024 0.00028 -0.00012 0.00057 0.00050 0.00051 0.00061 -0.00168 -0.00020 0.00046 -0.00034 0.00017 0.00096 0.00081 0.00114 0.00131 0.00366 -0.00117 0.00238 0.00473 -0.00010 0.00189 0.00189 0.00077 0.00112 0.00105 0.00140 0.00208 -0.00147 -0.00167 -0.00111 -0.00174 -0.00426 -0.00489 -0.00242 -0.00305 0.00016 -0.00012 -0.00021 -0.00048 -0.00284 -0.00241 -0.00224 -0.00180 0.00041 0.00059 -0.00010 0.00008 0.00048 0.00149 -0.00064 -0.00109 -0.00008 -0.00221 -0.00034 -0.00449 0.00064 -0.00136 -0.00552 -0.00038 0.00242 0.00358 -0.00008 0.00108 0.00117 0.00233 0.00182 0.00163 0.00381 0.00362 -0.00053 -0.00072 0.00010 -0.00008 -0.00038 -0.00156 0.00123 -0.00001 0.00005 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00010 -0.00010 0.00016 0.00026 -0.00046 0.00001 0.00033 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00223 -0.00004 0.00022 -0.00003 -0.00028 0.00098 -0.00354 -0.00284 0.00081 -0.00022 0.00005 -0.00213 0.00419 -0.00011 -0.00025 -0.00015 -0.00010 -0.00110 -0.00113 0.00063 -0.00001 -0.00006 0.00198 -0.00050 0.00008 -0.00005 0.00047 -0.00186 0.00091 -0.00004 -0.00010 0.00238 0.00207 0.00044 -0.00005 -0.00390 0.00025 0.00013 -0.00061 0.00002 0.00015 0.00038 0.00029 -0.00037 -0.00035 0.00024 0.00028 -0.00012 0.00057 0.00050 0.00051 0.00061 -0.00168 -0.00020 0.00046 -0.00034 0.00017 0.00096 0.00081 0.00114 0.00131 0.00366 -0.00117 0.00238 0.00473 -0.00010 0.00189 0.00189 0.00077 0.00112 0.00105 0.00140 0.00208 -0.00147 -0.00167 -0.00111 -0.00174 -0.00426 -0.00489 -0.00242 -0.00305 0.00016 -0.00012 -0.00021 -0.00048 -0.00284 -0.00241 -0.00224 -0.00180 0.00041 0.00059 -0.00010 0.00008 0.00048 0.00149 -0.00064 -0.00109 -0.00008 -0.00221 -0.00034 -0.00449 0.00064 -0.00136 -0.00552 -0.00038 0.00242 0.00358 -0.00008 0.00108 0.00117 0.00233 0.00182 0.00163 0.00381 0.00362 -0.00053 -0.00072 1.84570 1.84916 3.25266 3.52507 3.49912 1.91699 2.98451 1.84623 3.47586 1.82676 1.82598 1.82577 3.44187 1.93455 1.96219 2.90212 2.83201 1.84315 3.29936 1.87706 1.82436 1.82686 3.33173 1.82513 1.85968 1.82316 1.86783 3.36395 1.85252 1.85886 1.81756 1.85501 1.69713 2.88102 2.03581 2.05800 1.42742 1.84089 2.01270 2.07782 1.90780 1.85867 1.90876 1.84356 1.98168 1.72040 1.83614 2.04500 1.87178 1.94164 2.04484 1.68387 1.83859 1.97052 1.98782 1.94540 1.92878 1.84657 2.21194 1.76137 1.44292 1.86683 2.17774 1.94620 1.81212 1.80587 1.82995 3.04150 3.11253 3.14302 3.17209 3.07050 2.98990 3.06581 2.96125 3.01989 3.01115 3.01571 3.28575 3.12304 3.10133 3.12807 3.28876 3.17780 3.27570 3.26723 3.00725 -2.52430 1.48747 -0.55588 -0.78087 -3.05228 1.18756 1.45399 -0.44621 -0.63475 1.57901 1.20968 -2.85975 3.06078 0.94932 -0.98085 -1.29948 0.55024 0.69717 2.54688 2.95660 -1.47687 -2.46189 1.75473 -0.43187 -2.49843 -1.46395 0.59734 2.78576 -1.43614 1.18316 -0.71320 -3.04539 1.34143 1.37717 -2.79181 -0.67534 -3.03790 -0.92370 1.19277 -2.43699 1.52257 -0.98187 -0.52543 -2.84906 0.92969 0.04375 2.15468 -1.98121 0.12972 2.18541 -1.98684 1.38819 -0.46456 -2.63666 1.79378 -0.32431 -2.17705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.007150 0.001829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.215082e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 612.5898828715 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) -0.0261188150 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.976648 0.000000 0.978577 1.542211 0.000000 3.370647 3.407826 3.397908 0.000000 4.701583 5.264492 4.150098 3.383688 0.000000 6.927388 7.407728 6.448406 4.764139 2.366407 0.000000 2.834619 1.866213 3.138241 4.017065 6.430470 8.363191 0.000000 3.399760 2.458226 3.854048 4.072252 6.870854 8.663732 0.966268 0.000000 3.982110 3.830366 3.905131 1.014435 3.769189 4.909756 4.008425 4.027405 0.000000 4.765180 4.719310 4.554559 1.662592 3.397615 4.123838 4.954890 5.015909 1.023772 0.000000 3.411745 2.470196 3.667982 4.964744 7.208103 9.197814 0.966165 1.537937 4.925232 5.843417 0.000000 3.605987 3.343928 3.386705 1.644878 3.904182 5.324471 3.364468 3.566394 1.038260 1.682633 4.210374 0.000000 3.911483 4.577948 3.374507 3.266433 0.976983 3.286474 5.932617 6.422100 3.830219 3.717697 6.678951 3.870187 0.000000 3.423909 4.061092 3.101776 2.505129 1.555443 3.613772 5.425017 5.807216 3.236866 3.275038 6.238805 3.430394 0.975349 0.000000 2.700788 3.119074 2.919643 1.579308 3.309003 5.004840 4.361098 4.498004 2.587566 3.109968 5.259200 2.975213 2.832299 1.882804 0.000000 1.721434 2.204753 2.083788 2.074048 3.754718 5.721403 3.663978 3.914959 2.963588 3.654734 4.498412 3.038946 3.097154 2.287337 0.993286 0.000000 6.337487 6.761522 5.786871 4.255730 1.839352 0.966686 7.634952 7.985634 4.309181 3.533320 8.437373 4.585999 2.816250 3.215546 4.647658 5.268216 0.000000 6.906150 7.314669 6.256380 5.018202 2.437779 1.537431 8.129075 8.544296 4.972187 4.176523 8.875255 5.107198 3.372398 3.940683 5.466468 6.000857 0.966731 0.000000 6.090966 6.137326 5.749156 3.071441 3.434246 3.263985 6.404450 6.504478 2.558613 1.535602 7.254938 3.047755 4.102445 3.923960 4.290399 4.944182 2.744934 3.261330 0.000000 6.728805 6.774146 6.481793 3.504011 4.043931 3.452556 7.020386 7.011681 3.052231 2.091341 7.902467 3.735064 4.732559 4.464800 4.668678 5.431364 3.186883 3.762602 0.965819 0.000000 6.086588 6.278815 5.660812 3.324757 2.687557 2.316886 6.790065 6.990009 3.056410 2.094186 7.633851 3.474212 3.488997 3.480394 4.256708 4.929879 1.763071 2.330129 0.984098 1.555328 0.000000 2.808470 3.171280 1.851002 3.729871 3.265508 5.499579 4.230241 5.009940 3.967669 4.255297 4.712139 3.311907 2.718754 2.953600 3.693445 3.254847 4.706011 4.940834 5.062403 5.934967 4.811044 0.000000 3.524278 3.899284 2.546844 4.677391 3.744589 5.905206 4.900334 5.748264 4.873073 5.085040 5.244540 4.175730 3.237203 3.674621 4.603203 4.147793 5.103618 5.179491 5.741999 6.645265 5.413276 0.964777 0.000000 3.101620 3.627650 2.255844 3.430257 2.316925 4.608104 4.842958 5.520153 3.783793 3.915754 5.442211 3.355141 1.745773 2.123767 3.272661 3.057428 3.874459 4.176475 4.575816 5.403469 4.182607 0.988408 1.569781 0.000000 3.456870 3.046486 3.034926 2.954259 4.520858 6.205977 2.791965 3.315684 2.535550 3.059896 3.402830 1.498880 4.351138 4.131278 3.906314 3.616187 5.351813 5.677696 4.178485 4.989917 4.491283 2.753653 3.441285 3.218837 0.000000 3.052808 2.414560 2.844230 3.188788 5.176210 6.980482 1.821307 2.400596 2.911085 3.658426 2.438573 1.977287 4.865555 4.526796 3.957777 3.489454 6.167356 6.556794 4.944064 5.682686 5.300175 3.116958 3.813878 3.694461 0.980332 0.000000 3.048773 2.877687 2.399040 3.079540 3.952875 5.857502 3.153169 3.835726 2.915688 3.343812 3.713468 1.975471 3.679774 3.602496 3.713960 3.348701 4.990871 5.275324 4.356754 5.229336 4.453741 1.781305 2.464797 2.332435 0.983548 1.556455 0.000000 3.228289 3.618106 3.652068 2.195151 4.038222 5.498656 4.818663 4.802862 3.179855 3.706471 5.714608 3.718998 3.588238 2.618626 0.965411 1.577117 5.278147 6.156117 4.852317 5.068084 4.861535 4.617602 5.513161 4.194565 4.730526 4.681868 4.619356 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:-2.3846,-1.3739,.6942;-2.9148,-.5849,.4699;-1.8824,-1.5648,-.1237;.0764,.8711,1.2088;2.2631,-1.4028,-.0148;4.4892,-.6423,.2422;-3.7039,.9906,-.1446;-3.8511,1.6877,.5082;.1753,1.6749,.5979;1.1611,1.7907,.3474;-4.5325,.9188,-.6363;-.375,1.465,-.2572;1.4583,-1.9123,.2024;1.0305,-1.4289,.9335;-.1959,-.4718,1.9941;-1.0573,-.8124,1.6356;3.7896,-.4503,-.3967;4.1911,-.5889,-1.2651;2.6182,2.0123,-.0837;3.1123,2.5054,.5838;3.0842,1.1509,-.1802;-.6407,-1.5949,-1.4962;-.6334,-2.1943,-2.2522;.1916,-1.7599,-.9893;-1.2287,1.0945,-1.4321;-2.1403,1.1044,-1.0716;-1.0241,.1429,-1.5737;-.2892,-.4105,2.9531; 1.0274990 0.4995677 0.4387627 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= 1.51D-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 -688.770335902464 -688.770335902 1 6.863551393519e+02 -2.839629643665e+03 8.519288097766e+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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. 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= 3.76D+01 1.24D+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= 1.14D+00 1.26D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.03D-02 1.05D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.34D-05 4.54D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.36D-08 1.75D-05. 51 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.27D-11 4.94D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.30D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 474 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.214 -0.378 93.036 0.668 1.017 94.104 93.568 -0.832 86.272 0.764 2.426 89.299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8481.300S Tue Aug 1 13:01:39 2023 -19.17371 -19.15065 -19.14752 -19.14021 -19.13910 -19.13096 -19.12981 -19.12013 -19.11930 -1.07864 -1.04060 -1.03696 -1.03027 -1.02438 -1.02203 -1.01165 -1.00655 -0.99924 -0.57941 -0.56966 -0.55388 -0.55116 -0.54912 -0.54739 -0.54415 -0.53800 -0.52909 -0.52556 -0.45454 -0.44557 -0.43807 -0.41305 -0.40681 -0.39832 -0.39672 -0.38982 -0.37341 -0.34628 -0.34493 -0.34222 -0.33810 -0.33307 -0.33109 -0.32285 -0.32163 0.00140 0.02204 0.04550 0.04903 0.05774 0.08274 0.09372 0.09822 0.10358 0.10611 0.11937 0.12121 0.12931 0.13543 0.14206 0.14819 0.15115 0.15524 0.16537 0.17454 0.17930 0.18856 0.19251 0.20003 0.20290 0.20563 0.21482 0.22050 0.22623 0.23565 0.23633 0.23853 0.24805 0.25042 0.25898 0.26014 0.27157 0.27389 0.27672 0.27877 0.28856 0.29769 0.30024 0.30419 0.30834 0.31412 0.33124 0.36716 0.37223 0.39791 0.43409 0.44598 0.45251 0.48287 0.48854 0.49372 0.49857 0.50664 0.52127 0.52926 0.54105 0.54566 0.55002 0.56346 0.57211 0.58530 0.59646 0.61251 0.63252 0.64851 0.65853 0.66981 0.67451 0.68594 0.89845 0.91411 0.92238 0.94379 0.94958 0.96101 0.97433 0.99034 0.99679 1.00832 1.02242 1.03018 1.03571 1.04584 1.05018 1.05496 1.06084 1.06304 1.06812 1.07790 1.08276 1.09883 1.09993 1.10704 1.12403 1.13876 1.16012 1.19124 1.21828 1.23814 1.24221 1.25496 1.26829 1.27724 1.28844 1.29116 1.30145 1.32035 1.33859 1.34698 1.35639 1.37585 1.38899 1.39772 1.42606 1.44308 1.44519 1.45388 1.47758 1.50911 1.51370 1.53328 1.55716 1.56460 1.57534 1.58262 1.59302 1.61427 1.63522 1.64827 1.66553 1.68317 1.68424 1.70517 1.72098 1.73288 1.75233 1.76139 1.79639 1.80648 1.82595 1.87714 1.90610 1.96851 1.97290 2.01330 2.03250 2.06533 2.08924 2.10443 2.12367 2.15475 2.19834 2.21609 2.25524 2.27408 2.29192 2.34875 2.35644 2.37399 2.39987 2.44238 2.45693 2.52240 2.53940 2.55853 2.56338 2.56767 2.59332 2.61661 2.68141 2.69011 2.71496 2.71862 2.72879 2.75940 2.77550 2.78363 2.82197 2.85014 2.86733 2.92262 3.07338 3.08009 3.09569 3.09767 3.10628 3.11118 3.11947 3.13028 3.13926 3.14426 3.15498 3.16606 3.17037 3.18089 3.19861 3.22134 3.26917 3.28677 3.29545 3.30748 3.31085 3.31324 3.31990 3.32498 3.34424 3.35581 3.51777 3.66889 3.67571 3.68776 3.69376 3.69940 3.71251 3.74320 3.76237 3.85716 3.87316 3.88460 3.89691 3.91070 3.91662 3.93030 3.93694 3.94710 3.95347 4.95299 4.98232 4.99051 5.00273 5.01047 5.01997 5.03074 5.03794 5.14312 5.36999 5.38371 5.39748 5.41567 5.42772 5.43617 5.48443 5.48963 5.59252 5.60318 5.63965 5.64857 5.65563 5.67456 5.72475 5.74467 5.77370 5.77679 49.85638 49.86388 49.86617 49.89629 49.91192 49.91720 49.93068 49.93425 49.98392 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 -0.715753 0.391991 0.350957 0.473307 0.411552 0.328923 -0.665806 0.325561 -0.685388 0.550340 0.341819 0.487543 -0.737674 0.349645 -0.739031 0.404204 -0.652082 0.331085 -0.765250 0.337001 0.458331 -0.750337 0.362536 0.386120 -0.736207 0.403904 0.390959 0.361752 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 0.027194 0.001574 0.825803 0.023523 0.026925 0.007926 0.030082 -0.001681 0.058656 1.00000 1.29496317e+00 1.26032292e+00 7.73958820e-01 1.01213876e+02 -3.78138721e-01 9.30359422e+01 6.67525225e-01 1.01682710e+00 9.41037885e+01 -20.1389 -11.8317 -0.0006 0.0003 0.0007 15.0395 27.0846 42.0386 53.3334 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 26.5117 41.4955 52.9707 55.8904 61.6438 81.4826 89.9111 105.4438 109.6291 159.4721 169.0303 175.1693 190.2158 206.8420 212.3387 215.4274 221.5184 232.9268 244.9378 250.1813 252.4747 257.1954 269.3710 283.1554 298.8999 308.6700 317.3567 328.6008 348.5077 354.5739 429.9840 481.1096 495.7810 506.4821 508.8270 585.4185 616.4684 635.8182 656.9441 702.7571 722.9092 729.7786 762.6813 805.8845 845.2000 889.3025 938.0011 1059.7432 1335.6842 1590.9424 1592.0376 1601.1946 1606.9227 1615.1719 1624.8797 1640.1539 1661.1064 1700.7401 1743.4496 2377.1753 2651.1258 2866.0737 3223.4710 3311.2816 3416.6139 3437.2606 3507.9328 3536.2102 3553.4717 3585.1480 3610.9422 3771.6228 3775.9248 3821.5000 3827.3597 3835.9704 3850.2680 3857.5028 4.5757 5.0273 4.0294 5.9807 5.3855 5.9260 5.9696 6.4054 6.0439 2.8545 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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 -688.7703359 1.187E-9 1.555E-5 0.2319723 0.2547232 -688.5156128 -688.5146686 -688.5888814 10.2266512,-11.1965181,0.9698669,-27.7589436,9.0670531,-8.0413633 C01 [X(H19O9)] 0.9169148 0.3126429 1.7105196 -1.0294441 0.1547349 -0.0965744 0.1627651 -0.9666229 0.0071015 -0.1033469 -0.0176327 -1.1278515 0.3982095 -0.0978811 0.0323208 -0.0596421 0.8233835 -0.0087416 0.0248336 0.0321666 0.3848749 0.7743951 -0.0798364 -0.1533325 -0.1242091 0.3762762 0.0820922 -0.1601775 0.0601144 0.4836318 0.8552255 0.5651326 -0.0435627 0.5676163 1.0416405 -0.0029103 -0.0651442 -0.0273477 0.3724562 0.8424174 0.0398609 0.1898002 0.0253105 0.4047209 -0.015544 0.1332828 -0.0126148 0.4059527 0.3524719 0.0685484 -0.0188208 0.0451092 0.3816208 0.0272129 0.011053 0.0065798 0.4087982 -0.9437012 -0.0442713 -0.0040323 -0.0478239 -0.8941987 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-0.000006996 0.000001744 -0.000010141 0.000003885 0.000007376 -0.000036202 -0.000011054 -0.000002294 0.000015026 0.000004641 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:-2.6128,-.3896,-1.0564;-2.7475,.5773,-1.0825;-1.8069,-.5333,-1.5926;-.3892,.3484,1.3668;1.5406,-2.1841,.2217;3.3814,-2.5485,1.6635;-2.7076,2.4415,-1.1592;-3.0233,2.9166,-.3793;.1989,1.1716,1.2918;1.1609,.9243,1.5397;-3.1326,2.8718,-1.9127;.165,1.4689,.2976;.6561,-2.3425,-.1616;.0225,-1.9542,.4702;-1.3321,-.9142,1.2628;-1.9154,-.7391,.4781;3.1992,-1.9043,.9661;3.962,-1.9459,.3737;2.6268,.6196,1.8809;2.779,.6431,2.8344;2.8657,-.2908,1.5937;-.0658,-.6942,-2.1997;.2135,-.9965,-3.0723;.3014,-1.3339,-1.5417;.0206,1.8481,-1.1453;-.9123,2.1405,-1.2184;.0513,.984,-1.6141;-1.9103,-1.0957,2.0144; 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:-2.6128,-.3896,-1.0564;-2.7475,.5773,-1.0825;-1.8069,-.5333,-1.5926;-.3892,.3484,1.3668;1.5406,-2.1841,.2217;3.3814,-2.5485,1.6635;-2.7076,2.4415,-1.1592;-3.0233,2.9166,-.3793;.1989,1.1716,1.2918;1.1609,.9243,1.5397;-3.1326,2.8718,-1.9127;.165,1.4689,.2976;.6561,-2.3425,-.1616;.0225,-1.9542,.4702;-1.3321,-.9142,1.2628;-1.9154,-.7391,.4781;3.1992,-1.9043,.9661;3.962,-1.9459,.3737;2.6268,.6196,1.8809;2.779,.6431,2.8344;2.8657,-.2908,1.5937;-.0658,-.6942,-2.1997;.2135,-.9965,-3.0723;.3014,-1.3339,-1.5417;.0206,1.8481,-1.1453;-.9123,2.1405,-1.2184;.0513,.984,-1.6141;-1.9103,-1.0957,2.0144; 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/ CONF83 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 45 612.5898828715 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) -0.0261188150 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.976648 0.000000 0.978577 1.542211 0.000000 3.370647 3.407826 3.397908 0.000000 4.701583 5.264492 4.150098 3.383688 0.000000 6.927388 7.407728 6.448406 4.764139 2.366407 0.000000 2.834619 1.866213 3.138241 4.017065 6.430470 8.363191 0.000000 3.399760 2.458226 3.854048 4.072252 6.870854 8.663732 0.966268 0.000000 3.982110 3.830366 3.905131 1.014435 3.769189 4.909756 4.008425 4.027405 0.000000 4.765180 4.719310 4.554559 1.662592 3.397615 4.123838 4.954890 5.015909 1.023772 0.000000 3.411745 2.470196 3.667982 4.964744 7.208103 9.197814 0.966165 1.537937 4.925232 5.843417 0.000000 3.605987 3.343928 3.386705 1.644878 3.904182 5.324471 3.364468 3.566394 1.038260 1.682633 4.210374 0.000000 3.911483 4.577948 3.374507 3.266433 0.976983 3.286474 5.932617 6.422100 3.830219 3.717697 6.678951 3.870187 0.000000 3.423909 4.061092 3.101776 2.505129 1.555443 3.613772 5.425017 5.807216 3.236866 3.275038 6.238805 3.430394 0.975349 0.000000 2.700788 3.119074 2.919643 1.579308 3.309003 5.004840 4.361098 4.498004 2.587566 3.109968 5.259200 2.975213 2.832299 1.882804 0.000000 1.721434 2.204753 2.083788 2.074048 3.754718 5.721403 3.663978 3.914959 2.963588 3.654734 4.498412 3.038946 3.097154 2.287337 0.993286 0.000000 6.337487 6.761522 5.786871 4.255730 1.839352 0.966686 7.634952 7.985634 4.309181 3.533320 8.437373 4.585999 2.816250 3.215546 4.647658 5.268216 0.000000 6.906150 7.314669 6.256380 5.018202 2.437779 1.537431 8.129075 8.544296 4.972187 4.176523 8.875255 5.107198 3.372398 3.940683 5.466468 6.000857 0.966731 0.000000 6.090966 6.137326 5.749156 3.071441 3.434246 3.263985 6.404450 6.504478 2.558613 1.535602 7.254938 3.047755 4.102445 3.923960 4.290399 4.944182 2.744934 3.261330 0.000000 6.728805 6.774146 6.481793 3.504011 4.043931 3.452556 7.020386 7.011681 3.052231 2.091341 7.902467 3.735064 4.732559 4.464800 4.668678 5.431364 3.186883 3.762602 0.965819 0.000000 6.086588 6.278815 5.660812 3.324757 2.687557 2.316886 6.790065 6.990009 3.056410 2.094186 7.633851 3.474212 3.488997 3.480394 4.256708 4.929879 1.763071 2.330129 0.984098 1.555328 0.000000 2.808470 3.171280 1.851002 3.729871 3.265508 5.499579 4.230241 5.009940 3.967669 4.255297 4.712139 3.311907 2.718754 2.953600 3.693445 3.254847 4.706011 4.940834 5.062403 5.934967 4.811044 0.000000 3.524278 3.899284 2.546844 4.677391 3.744589 5.905206 4.900334 5.748264 4.873073 5.085040 5.244540 4.175730 3.237203 3.674621 4.603203 4.147793 5.103618 5.179491 5.741999 6.645265 5.413276 0.964777 0.000000 3.101620 3.627650 2.255844 3.430257 2.316925 4.608104 4.842958 5.520153 3.783793 3.915754 5.442211 3.355141 1.745773 2.123767 3.272661 3.057428 3.874459 4.176475 4.575816 5.403469 4.182607 0.988408 1.569781 0.000000 3.456870 3.046486 3.034926 2.954259 4.520858 6.205977 2.791965 3.315684 2.535550 3.059896 3.402830 1.498880 4.351138 4.131278 3.906314 3.616187 5.351813 5.677696 4.178485 4.989917 4.491283 2.753653 3.441285 3.218837 0.000000 3.052808 2.414560 2.844230 3.188788 5.176210 6.980482 1.821307 2.400596 2.911085 3.658426 2.438573 1.977287 4.865555 4.526796 3.957777 3.489454 6.167356 6.556794 4.944064 5.682686 5.300175 3.116958 3.813878 3.694461 0.980332 0.000000 3.048773 2.877687 2.399040 3.079540 3.952875 5.857502 3.153169 3.835726 2.915688 3.343812 3.713468 1.975471 3.679774 3.602496 3.713960 3.348701 4.990871 5.275324 4.356754 5.229336 4.453741 1.781305 2.464797 2.332435 0.983548 1.556455 0.000000 3.228289 3.618106 3.652068 2.195151 4.038222 5.498656 4.818663 4.802862 3.179855 3.706471 5.714608 3.718998 3.588238 2.618626 0.965411 1.577117 5.278147 6.156117 4.852317 5.068084 4.861535 4.617602 5.513161 4.194565 4.730526 4.681868 4.619356 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:-2.3846,-1.3739,.6942;-2.9148,-.5849,.4699;-1.8824,-1.5648,-.1237;.0764,.8711,1.2088;2.2631,-1.4028,-.0148;4.4892,-.6423,.2422;-3.7039,.9906,-.1446;-3.8511,1.6877,.5082;.1753,1.6749,.5979;1.1611,1.7907,.3474;-4.5325,.9188,-.6363;-.375,1.465,-.2572;1.4583,-1.9123,.2024;1.0305,-1.4289,.9335;-.1959,-.4718,1.9941;-1.0573,-.8124,1.6356;3.7896,-.4503,-.3967;4.1911,-.5889,-1.2651;2.6182,2.0123,-.0837;3.1123,2.5054,.5838;3.0842,1.1509,-.1802;-.6407,-1.5949,-1.4962;-.6334,-2.1943,-2.2522;.1916,-1.7599,-.9893;-1.2287,1.0945,-1.4321;-2.1403,1.1044,-1.0716;-1.0241,.1429,-1.5737;-.2892,-.4105,2.9531; 1.0274990 0.4995677 0.4387627 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= 1.51D-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 -688.770335902459 -688.770335902 1 6.863551476819e+02 -2.839629645587e+03 8.519288033690e+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. PT151.500S Tue Aug 1 13:01:59 2023 -19.17371 -19.15065 -19.14752 -19.14021 -19.13910 -19.13096 -19.12981 -19.12013 -19.11930 -1.07864 -1.04060 -1.03696 -1.03027 -1.02438 -1.02203 -1.01165 -1.00655 -0.99924 -0.57941 -0.56966 -0.55388 -0.55116 -0.54912 -0.54739 -0.54415 -0.53800 -0.52909 -0.52556 -0.45454 -0.44557 -0.43807 -0.41305 -0.40681 -0.39832 -0.39672 -0.38982 -0.37341 -0.34628 -0.34493 -0.34222 -0.33810 -0.33307 -0.33109 -0.32285 -0.32163 0.00140 0.02204 0.04550 0.04903 0.05774 0.08274 0.09372 0.09822 0.10358 0.10611 0.11937 0.12121 0.12931 0.13543 0.14206 0.14819 0.15115 0.15524 0.16537 0.17454 0.17930 0.18856 0.19251 0.20003 0.20290 0.20563 0.21482 0.22050 0.22623 0.23565 0.23633 0.23853 0.24805 0.25042 0.25898 0.26014 0.27157 0.27389 0.27672 0.27877 0.28856 0.29769 0.30024 0.30419 0.30834 0.31412 0.33124 0.36716 0.37223 0.39791 0.43409 0.44598 0.45251 0.48287 0.48854 0.49372 0.49857 0.50664 0.52127 0.52926 0.54105 0.54566 0.55002 0.56346 0.57211 0.58530 0.59646 0.61251 0.63252 0.64851 0.65853 0.66981 0.67451 0.68594 0.89845 0.91411 0.92238 0.94379 0.94958 0.96100 0.97433 0.99034 0.99679 1.00832 1.02242 1.03018 1.03571 1.04584 1.05018 1.05496 1.06084 1.06304 1.06812 1.07790 1.08276 1.09883 1.09993 1.10704 1.12403 1.13876 1.16012 1.19124 1.21828 1.23814 1.24221 1.25496 1.26829 1.27724 1.28844 1.29116 1.30145 1.32035 1.33859 1.34698 1.35639 1.37585 1.38899 1.39772 1.42606 1.44308 1.44519 1.45388 1.47758 1.50911 1.51370 1.53328 1.55716 1.56460 1.57534 1.58262 1.59302 1.61427 1.63522 1.64827 1.66553 1.68317 1.68424 1.70517 1.72098 1.73288 1.75233 1.76139 1.79639 1.80648 1.82595 1.87714 1.90610 1.96851 1.97290 2.01330 2.03250 2.06533 2.08924 2.10443 2.12367 2.15475 2.19834 2.21609 2.25524 2.27408 2.29192 2.34875 2.35644 2.37399 2.39987 2.44238 2.45693 2.52240 2.53940 2.55853 2.56338 2.56767 2.59332 2.61661 2.68141 2.69011 2.71496 2.71862 2.72879 2.75940 2.77550 2.78363 2.82197 2.85014 2.86733 2.92262 3.07338 3.08009 3.09569 3.09767 3.10628 3.11118 3.11947 3.13028 3.13926 3.14426 3.15498 3.16606 3.17037 3.18089 3.19861 3.22134 3.26917 3.28677 3.29545 3.30748 3.31085 3.31324 3.31990 3.32498 3.34424 3.35581 3.51777 3.66889 3.67571 3.68776 3.69376 3.69940 3.71251 3.74320 3.76237 3.85716 3.87316 3.88460 3.89691 3.91070 3.91662 3.93030 3.93694 3.94710 3.95347 4.95299 4.98232 4.99051 5.00273 5.01047 5.01997 5.03074 5.03794 5.14312 5.36999 5.38371 5.39748 5.41567 5.42772 5.43617 5.48443 5.48963 5.59252 5.60318 5.63965 5.64857 5.65563 5.67456 5.72475 5.74467 5.77370 5.77679 49.85638 49.86388 49.86617 49.89629 49.91192 49.91720 49.93068 49.93425 49.98392 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 -0.715753 0.391991 0.350956 0.473308 0.411552 0.328923 -0.665806 0.325561 -0.685388 0.550340 0.341819 0.487543 -0.737674 0.349645 -0.739031 0.404204 -0.652082 0.331085 -0.765250 0.337001 0.458330 -0.750337 0.362536 0.386120 -0.736207 0.403904 0.390959 0.361752 1.00000 3.2915 3.2034 1.9672 4.9966 12.5807 -61.8415 -44.7391 -10.2829 2.8293 15.3428 43.9140 -30.5082 -13.4058 -10.2829 2.8293 15.3428 68.3036 26.2262 26.1847 -0.8433 58.8232 -17.4573 8.1030 -21.0006 -4.6227 3.5570 -311.8936 -777.6191 -299.7492 -301.9324 49.1176 18.4584 92.0079 -25.1507 52.9403 -360.5587 -313.5707 -177.0303 86.3494 32.7133 -1.0875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF83water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7703359 RMSD=1.687e-09 Dipole=0.9169146,0.3126426,1.7105194 Quadrupole=10.2266537,-11.1965184,0.9698647,-27.7589447,9.0670538,-8.0413637 PG=C01 [X(H19O9)] 0 -2.6128077913 -0.3896266008 -1.0563978997 0 -2.7475201976 0.577334788 -1.0824811615 0 -1.8069368151 -0.5332794943 -1.5926328629 0 -0.3891542143 0.348429856 1.3668027625 0 1.5406438936 -2.1841365283 0.2216684358 0 3.3813936666 -2.5484606349 1.6634702527 0 -2.7075619182 2.4415423576 -1.1591972968 0 -3.0233020575 2.9166365088 -0.3792821215 0 0.1988757441 1.1716402844 1.2918101808 0 1.1609062748 0.9243118858 1.539673041 0 -3.1326122108 2.8717531823 -1.9126728318 0 0.1649502798 1.4688539483 0.2975778681 0 0.6560523077 -2.3424837635 -0.1616326722 0 0.0224876533 -1.9542327447 0.4701599061 0 -1.3321107305 -0.9142025551 1.2628452618 0 -1.9153532952 -0.7390701947 0.478132143 0 3.1991625433 -1.9042737335 0.9661204597 0 3.9619808759 -1.9458548892 0.3737111376 0 2.6267793058 0.6196396316 1.8809431721 0 2.7790331889 0.6431279163 2.8343967927 0 2.86567988 -0.2907780464 1.5936883369 0 -0.0657512675 -0.6942267526 -2.1997378673 0 0.2135418719 -0.9965375134 -3.0723194631 0 0.3014497495 -1.3338717139 -1.5417346999 0 0.0205675656 1.8480895262 -1.1453271096 0 -0.9122796334 2.1405122877 -1.2183758951 0 0.0512518611 0.9839767535 -1.6140846061 0 -1.9102606321 -1.0957158606 2.014386298 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:-2.6128,-.3896,-1.0564;-2.7475,.5773,-1.0825;-1.8069,-.5333,-1.5926;-.3892,.3484,1.3668;1.5406,-2.1841,.2217;3.3814,-2.5485,1.6635;-2.7076,2.4415,-1.1592;-3.0233,2.9166,-.3793;.1989,1.1716,1.2918;1.1609,.9243,1.5397;-3.1326,2.8718,-1.9127;.165,1.4689,.2976;.6561,-2.3425,-.1616;.0225,-1.9542,.4702;-1.3321,-.9142,1.2628;-1.9154,-.7391,.4781;3.1992,-1.9043,.9661;3.962,-1.9459,.3737;2.6268,.6196,1.8809;2.779,.6431,2.8344;2.8657,-.2908,1.5937;-.0658,-.6942,-2.1997;.2135,-.9965,-3.0723;.3014,-1.3339,-1.5417;.0206,1.8481,-1.1453;-.9123,2.1405,-1.2184;.0513,.984,-1.6141;-1.9103,-1.0957,2.0144; 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/ CONF83 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 45 612.5898828715 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) -0.0261188150 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.976648 0.000000 0.978577 1.542211 0.000000 3.370647 3.407826 3.397908 0.000000 4.701583 5.264492 4.150098 3.383688 0.000000 6.927388 7.407728 6.448406 4.764139 2.366407 0.000000 2.834619 1.866213 3.138241 4.017065 6.430470 8.363191 0.000000 3.399760 2.458226 3.854048 4.072252 6.870854 8.663732 0.966268 0.000000 3.982110 3.830366 3.905131 1.014435 3.769189 4.909756 4.008425 4.027405 0.000000 4.765180 4.719310 4.554559 1.662592 3.397615 4.123838 4.954890 5.015909 1.023772 0.000000 3.411745 2.470196 3.667982 4.964744 7.208103 9.197814 0.966165 1.537937 4.925232 5.843417 0.000000 3.605987 3.343928 3.386705 1.644878 3.904182 5.324471 3.364468 3.566394 1.038260 1.682633 4.210374 0.000000 3.911483 4.577948 3.374507 3.266433 0.976983 3.286474 5.932617 6.422100 3.830219 3.717697 6.678951 3.870187 0.000000 3.423909 4.061092 3.101776 2.505129 1.555443 3.613772 5.425017 5.807216 3.236866 3.275038 6.238805 3.430394 0.975349 0.000000 2.700788 3.119074 2.919643 1.579308 3.309003 5.004840 4.361098 4.498004 2.587566 3.109968 5.259200 2.975213 2.832299 1.882804 0.000000 1.721434 2.204753 2.083788 2.074048 3.754718 5.721403 3.663978 3.914959 2.963588 3.654734 4.498412 3.038946 3.097154 2.287337 0.993286 0.000000 6.337487 6.761522 5.786871 4.255730 1.839352 0.966686 7.634952 7.985634 4.309181 3.533320 8.437373 4.585999 2.816250 3.215546 4.647658 5.268216 0.000000 6.906150 7.314669 6.256380 5.018202 2.437779 1.537431 8.129075 8.544296 4.972187 4.176523 8.875255 5.107198 3.372398 3.940683 5.466468 6.000857 0.966731 0.000000 6.090966 6.137326 5.749156 3.071441 3.434246 3.263985 6.404450 6.504478 2.558613 1.535602 7.254938 3.047755 4.102445 3.923960 4.290399 4.944182 2.744934 3.261330 0.000000 6.728805 6.774146 6.481793 3.504011 4.043931 3.452556 7.020386 7.011681 3.052231 2.091341 7.902467 3.735064 4.732559 4.464800 4.668678 5.431364 3.186883 3.762602 0.965819 0.000000 6.086588 6.278815 5.660812 3.324757 2.687557 2.316886 6.790065 6.990009 3.056410 2.094186 7.633851 3.474212 3.488997 3.480394 4.256708 4.929879 1.763071 2.330129 0.984098 1.555328 0.000000 2.808470 3.171280 1.851002 3.729871 3.265508 5.499579 4.230241 5.009940 3.967669 4.255297 4.712139 3.311907 2.718754 2.953600 3.693445 3.254847 4.706011 4.940834 5.062403 5.934967 4.811044 0.000000 3.524278 3.899284 2.546844 4.677391 3.744589 5.905206 4.900334 5.748264 4.873073 5.085040 5.244540 4.175730 3.237203 3.674621 4.603203 4.147793 5.103618 5.179491 5.741999 6.645265 5.413276 0.964777 0.000000 3.101620 3.627650 2.255844 3.430257 2.316925 4.608104 4.842958 5.520153 3.783793 3.915754 5.442211 3.355141 1.745773 2.123767 3.272661 3.057428 3.874459 4.176475 4.575816 5.403469 4.182607 0.988408 1.569781 0.000000 3.456870 3.046486 3.034926 2.954259 4.520858 6.205977 2.791965 3.315684 2.535550 3.059896 3.402830 1.498880 4.351138 4.131278 3.906314 3.616187 5.351813 5.677696 4.178485 4.989917 4.491283 2.753653 3.441285 3.218837 0.000000 3.052808 2.414560 2.844230 3.188788 5.176210 6.980482 1.821307 2.400596 2.911085 3.658426 2.438573 1.977287 4.865555 4.526796 3.957777 3.489454 6.167356 6.556794 4.944064 5.682686 5.300175 3.116958 3.813878 3.694461 0.980332 0.000000 3.048773 2.877687 2.399040 3.079540 3.952875 5.857502 3.153169 3.835726 2.915688 3.343812 3.713468 1.975471 3.679774 3.602496 3.713960 3.348701 4.990871 5.275324 4.356754 5.229336 4.453741 1.781305 2.464797 2.332435 0.983548 1.556455 0.000000 3.228289 3.618106 3.652068 2.195151 4.038222 5.498656 4.818663 4.802862 3.179855 3.706471 5.714608 3.718998 3.588238 2.618626 0.965411 1.577117 5.278147 6.156117 4.852317 5.068084 4.861535 4.617602 5.513161 4.194565 4.730526 4.681868 4.619356 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:-2.3846,-1.3739,.6942;-2.9148,-.5849,.4699;-1.8824,-1.5648,-.1237;.0764,.8711,1.2088;2.2631,-1.4028,-.0148;4.4892,-.6423,.2422;-3.7039,.9906,-.1446;-3.8511,1.6877,.5082;.1753,1.6749,.5979;1.1611,1.7907,.3474;-4.5325,.9188,-.6363;-.375,1.465,-.2572;1.4583,-1.9123,.2024;1.0305,-1.4289,.9335;-.1959,-.4718,1.9941;-1.0573,-.8124,1.6356;3.7896,-.4503,-.3967;4.1911,-.5889,-1.2651;2.6182,2.0123,-.0837;3.1123,2.5054,.5838;3.0842,1.1509,-.1802;-.6407,-1.5949,-1.4962;-.6334,-2.1943,-2.2522;.1916,-1.7599,-.9893;-1.2287,1.0945,-1.4321;-2.1403,1.1044,-1.0716;-1.0241,.1429,-1.5737;-.2892,-.4105,2.9531; 1.0274990 0.4995677 0.4387627 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= 1.51D-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 -688.770335902458 -688.770335902 1 6.863551476819e+02 -2.839629645587e+03 8.519288033690e+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. PT1807.900S Tue Aug 1 13:06:17 2023 -19.17371 -19.15065 -19.14752 -19.14021 -19.13910 -19.13096 -19.12981 -19.12013 -19.11930 -1.07864 -1.04060 -1.03696 -1.03027 -1.02438 -1.02203 -1.01165 -1.00655 -0.99924 -0.57941 -0.56966 -0.55388 -0.55116 -0.54912 -0.54739 -0.54415 -0.53800 -0.52909 -0.52556 -0.45454 -0.44557 -0.43807 -0.41305 -0.40681 -0.39832 -0.39672 -0.38982 -0.37341 -0.34628 -0.34493 -0.34222 -0.33810 -0.33307 -0.33109 -0.32285 -0.32163 0.00140 0.02204 0.04550 0.04903 0.05774 0.08274 0.09372 0.09822 0.10358 0.10611 0.11937 0.12121 0.12931 0.13543 0.14206 0.14819 0.15115 0.15524 0.16537 0.17454 0.17930 0.18856 0.19251 0.20003 0.20290 0.20563 0.21482 0.22050 0.22623 0.23565 0.23633 0.23853 0.24805 0.25042 0.25898 0.26014 0.27157 0.27389 0.27672 0.27877 0.28856 0.29769 0.30024 0.30419 0.30834 0.31412 0.33124 0.36716 0.37223 0.39791 0.43409 0.44598 0.45251 0.48287 0.48854 0.49372 0.49857 0.50664 0.52127 0.52926 0.54105 0.54566 0.55002 0.56346 0.57211 0.58530 0.59646 0.61251 0.63252 0.64851 0.65853 0.66981 0.67451 0.68594 0.89845 0.91411 0.92238 0.94379 0.94958 0.96100 0.97433 0.99034 0.99679 1.00832 1.02242 1.03018 1.03571 1.04584 1.05018 1.05496 1.06084 1.06304 1.06812 1.07790 1.08276 1.09883 1.09993 1.10704 1.12403 1.13876 1.16012 1.19124 1.21828 1.23814 1.24221 1.25496 1.26829 1.27724 1.28844 1.29116 1.30145 1.32035 1.33859 1.34698 1.35639 1.37585 1.38899 1.39772 1.42606 1.44308 1.44519 1.45388 1.47758 1.50911 1.51370 1.53328 1.55716 1.56460 1.57534 1.58262 1.59302 1.61427 1.63522 1.64827 1.66553 1.68317 1.68424 1.70517 1.72098 1.73288 1.75233 1.76139 1.79639 1.80648 1.82595 1.87714 1.90610 1.96851 1.97290 2.01330 2.03250 2.06533 2.08924 2.10443 2.12367 2.15475 2.19834 2.21609 2.25524 2.27408 2.29192 2.34875 2.35644 2.37399 2.39987 2.44238 2.45693 2.52240 2.53940 2.55853 2.56338 2.56767 2.59332 2.61661 2.68141 2.69011 2.71496 2.71862 2.72879 2.75940 2.77550 2.78363 2.82197 2.85014 2.86733 2.92262 3.07338 3.08009 3.09569 3.09767 3.10628 3.11118 3.11947 3.13028 3.13926 3.14426 3.15498 3.16606 3.17037 3.18089 3.19861 3.22134 3.26917 3.28677 3.29545 3.30748 3.31085 3.31324 3.31990 3.32498 3.34424 3.35581 3.51777 3.66889 3.67571 3.68776 3.69376 3.69940 3.71251 3.74320 3.76237 3.85716 3.87316 3.88460 3.89691 3.91070 3.91662 3.93030 3.93694 3.94710 3.95347 4.95299 4.98232 4.99051 5.00273 5.01047 5.01997 5.03074 5.03794 5.14312 5.36999 5.38371 5.39748 5.41567 5.42772 5.43617 5.48443 5.48963 5.59252 5.60318 5.63965 5.64857 5.65563 5.67456 5.72475 5.74467 5.77370 5.77679 49.85638 49.86388 49.86617 49.89629 49.91192 49.91720 49.93068 49.93425 49.98392 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 -0.715753 0.391991 0.350956 0.473308 0.411552 0.328923 -0.665806 0.325561 -0.685388 0.550340 0.341819 0.487543 -0.737674 0.349645 -0.739031 0.404204 -0.652082 0.331085 -0.765250 0.337001 0.458330 -0.750337 0.362536 0.386120 -0.736207 0.403904 0.390959 0.361752 1.00000 3.2915 3.2034 1.9672 4.9966 12.5807 -61.8415 -44.7391 -10.2829 2.8293 15.3428 43.9140 -30.5082 -13.4058 -10.2829 2.8293 15.3428 68.3036 26.2262 26.1847 -0.8433 58.8232 -17.4573 8.1030 -21.0006 -4.6227 3.5570 -311.8936 -777.6191 -299.7492 -301.9324 49.1176 18.4584 92.0079 -25.1507 52.9403 -360.5587 -313.5707 -177.0303 86.3494 32.7133 -1.0875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF83 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7703359 RMSD=1.687e-09 Dipole=0.9169146,0.3126426,1.7105194 Quadrupole=10.2266537,-11.1965184,0.9698647,-27.7589447,9.0670538,-8.0413637 PG=C01 [X(H19O9)] 0 -2.6128077913 -0.3896266008 -1.0563978997 0 -2.7475201976 0.577334788 -1.0824811615 0 -1.8069368151 -0.5332794943 -1.5926328629 0 -0.3891542143 0.348429856 1.3668027625 0 1.5406438936 -2.1841365283 0.2216684358 0 3.3813936666 -2.5484606349 1.6634702527 0 -2.7075619182 2.4415423576 -1.1591972968 0 -3.0233020575 2.9166365088 -0.3792821215 0 0.1988757441 1.1716402844 1.2918101808 0 1.1609062748 0.9243118858 1.539673041 0 -3.1326122108 2.8717531823 -1.9126728318 0 0.1649502798 1.4688539483 0.2975778681 0 0.6560523077 -2.3424837635 -0.1616326722 0 0.0224876533 -1.9542327447 0.4701599061 0 -1.3321107305 -0.9142025551 1.2628452618 0 -1.9153532952 -0.7390701947 0.478132143 0 3.1991625433 -1.9042737335 0.9661204597 0 3.9619808759 -1.9458548892 0.3737111376 0 2.6267793058 0.6196396316 1.8809431721 0 2.7790331889 0.6431279163 2.8343967927 0 2.86567988 -0.2907780464 1.5936883369 0 -0.0657512675 -0.6942267526 -2.1997378673 0 0.2135418719 -0.9965375134 -3.0723194631 0 0.3014497495 -1.3338717139 -1.5417346999 0 0.0205675656 1.8480895262 -1.1453271096 0 -0.9122796334 2.1405122877 -1.2183758951 0 0.0512518611 0.9839767535 -1.6140846061 0 -1.9102606321 -1.0957158606 2.014386298 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:-2.6128,-.3896,-1.0564;-2.7475,.5773,-1.0825;-1.8069,-.5333,-1.5926;-.3892,.3484,1.3668;1.5406,-2.1841,.2217;3.3814,-2.5485,1.6635;-2.7076,2.4415,-1.1592;-3.0233,2.9166,-.3793;.1989,1.1716,1.2918;1.1609,.9243,1.5397;-3.1326,2.8718,-1.9127;.165,1.4689,.2976;.6561,-2.3425,-.1616;.0225,-1.9542,.4702;-1.3321,-.9142,1.2628;-1.9154,-.7391,.4781;3.1992,-1.9043,.9661;3.962,-1.9459,.3737;2.6268,.6196,1.8809;2.779,.6431,2.8344;2.8657,-.2908,1.5937;-.0658,-.6942,-2.1997;.2135,-.9965,-3.0723;.3014,-1.3339,-1.5417;.0206,1.8481,-1.1453;-.9123,2.1405,-1.2184;.0513,.984,-1.6141;-1.9103,-1.0957,2.0144; 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/ CONF83 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 45 612.5898828715 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) -0.0261188150 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.976648 0.000000 0.978577 1.542211 0.000000 3.370647 3.407826 3.397908 0.000000 4.701583 5.264492 4.150098 3.383688 0.000000 6.927388 7.407728 6.448406 4.764139 2.366407 0.000000 2.834619 1.866213 3.138241 4.017065 6.430470 8.363191 0.000000 3.399760 2.458226 3.854048 4.072252 6.870854 8.663732 0.966268 0.000000 3.982110 3.830366 3.905131 1.014435 3.769189 4.909756 4.008425 4.027405 0.000000 4.765180 4.719310 4.554559 1.662592 3.397615 4.123838 4.954890 5.015909 1.023772 0.000000 3.411745 2.470196 3.667982 4.964744 7.208103 9.197814 0.966165 1.537937 4.925232 5.843417 0.000000 3.605987 3.343928 3.386705 1.644878 3.904182 5.324471 3.364468 3.566394 1.038260 1.682633 4.210374 0.000000 3.911483 4.577948 3.374507 3.266433 0.976983 3.286474 5.932617 6.422100 3.830219 3.717697 6.678951 3.870187 0.000000 3.423909 4.061092 3.101776 2.505129 1.555443 3.613772 5.425017 5.807216 3.236866 3.275038 6.238805 3.430394 0.975349 0.000000 2.700788 3.119074 2.919643 1.579308 3.309003 5.004840 4.361098 4.498004 2.587566 3.109968 5.259200 2.975213 2.832299 1.882804 0.000000 1.721434 2.204753 2.083788 2.074048 3.754718 5.721403 3.663978 3.914959 2.963588 3.654734 4.498412 3.038946 3.097154 2.287337 0.993286 0.000000 6.337487 6.761522 5.786871 4.255730 1.839352 0.966686 7.634952 7.985634 4.309181 3.533320 8.437373 4.585999 2.816250 3.215546 4.647658 5.268216 0.000000 6.906150 7.314669 6.256380 5.018202 2.437779 1.537431 8.129075 8.544296 4.972187 4.176523 8.875255 5.107198 3.372398 3.940683 5.466468 6.000857 0.966731 0.000000 6.090966 6.137326 5.749156 3.071441 3.434246 3.263985 6.404450 6.504478 2.558613 1.535602 7.254938 3.047755 4.102445 3.923960 4.290399 4.944182 2.744934 3.261330 0.000000 6.728805 6.774146 6.481793 3.504011 4.043931 3.452556 7.020386 7.011681 3.052231 2.091341 7.902467 3.735064 4.732559 4.464800 4.668678 5.431364 3.186883 3.762602 0.965819 0.000000 6.086588 6.278815 5.660812 3.324757 2.687557 2.316886 6.790065 6.990009 3.056410 2.094186 7.633851 3.474212 3.488997 3.480394 4.256708 4.929879 1.763071 2.330129 0.984098 1.555328 0.000000 2.808470 3.171280 1.851002 3.729871 3.265508 5.499579 4.230241 5.009940 3.967669 4.255297 4.712139 3.311907 2.718754 2.953600 3.693445 3.254847 4.706011 4.940834 5.062403 5.934967 4.811044 0.000000 3.524278 3.899284 2.546844 4.677391 3.744589 5.905206 4.900334 5.748264 4.873073 5.085040 5.244540 4.175730 3.237203 3.674621 4.603203 4.147793 5.103618 5.179491 5.741999 6.645265 5.413276 0.964777 0.000000 3.101620 3.627650 2.255844 3.430257 2.316925 4.608104 4.842958 5.520153 3.783793 3.915754 5.442211 3.355141 1.745773 2.123767 3.272661 3.057428 3.874459 4.176475 4.575816 5.403469 4.182607 0.988408 1.569781 0.000000 3.456870 3.046486 3.034926 2.954259 4.520858 6.205977 2.791965 3.315684 2.535550 3.059896 3.402830 1.498880 4.351138 4.131278 3.906314 3.616187 5.351813 5.677696 4.178485 4.989917 4.491283 2.753653 3.441285 3.218837 0.000000 3.052808 2.414560 2.844230 3.188788 5.176210 6.980482 1.821307 2.400596 2.911085 3.658426 2.438573 1.977287 4.865555 4.526796 3.957777 3.489454 6.167356 6.556794 4.944064 5.682686 5.300175 3.116958 3.813878 3.694461 0.980332 0.000000 3.048773 2.877687 2.399040 3.079540 3.952875 5.857502 3.153169 3.835726 2.915688 3.343812 3.713468 1.975471 3.679774 3.602496 3.713960 3.348701 4.990871 5.275324 4.356754 5.229336 4.453741 1.781305 2.464797 2.332435 0.983548 1.556455 0.000000 3.228289 3.618106 3.652068 2.195151 4.038222 5.498656 4.818663 4.802862 3.179855 3.706471 5.714608 3.718998 3.588238 2.618626 0.965411 1.577117 5.278147 6.156117 4.852317 5.068084 4.861535 4.617602 5.513161 4.194565 4.730526 4.681868 4.619356 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:-2.3846,-1.3739,.6942;-2.9148,-.5849,.4699;-1.8824,-1.5648,-.1237;.0764,.8711,1.2088;2.2631,-1.4028,-.0148;4.4892,-.6423,.2422;-3.7039,.9906,-.1446;-3.8511,1.6877,.5082;.1753,1.6749,.5979;1.1611,1.7907,.3474;-4.5325,.9188,-.6363;-.375,1.465,-.2572;1.4583,-1.9123,.2024;1.0305,-1.4289,.9335;-.1959,-.4718,1.9941;-1.0573,-.8124,1.6356;3.7896,-.4503,-.3967;4.1911,-.5889,-1.2651;2.6182,2.0123,-.0837;3.1123,2.5054,.5838;3.0842,1.1509,-.1802;-.6407,-1.5949,-1.4962;-.6334,-2.1943,-2.2522;.1916,-1.7599,-.9893;-1.2287,1.0945,-1.4321;-2.1403,1.1044,-1.0716;-1.0241,.1429,-1.5737;-.2892,-.4105,2.9531; 1.0274990 0.4995677 0.4387627 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= 8.74D-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= 576 570 570 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.777812247512 -688.794329277003 -0.016517029491 -688.794388717768 -0.000059440765 -688.794399198564 -0.000010480795 -688.794404699418 -0.000005500854 -688.794404749001 -0.000000049584 -688.794404770254 -0.000000021252 -688.794404770358 -0.000000000104 -688.794404770421 -0.000000000064 -688.794404770 9 6.862969299472e+02 -2.839749181505e+03 8.520824881537e+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. PT2544.300S Tue Aug 1 13:11:37 2023 -19.17329 -19.15034 -19.14724 -19.13989 -19.13897 -19.13073 -19.12978 -19.12009 -19.11934 -1.07775 -1.03980 -1.03618 -1.02945 -1.02354 -1.02114 -1.01074 -1.00562 -0.99835 -0.57841 -0.56874 -0.55293 -0.55021 -0.54821 -0.54642 -0.54318 -0.53708 -0.52819 -0.52462 -0.45461 -0.44552 -0.43808 -0.41302 -0.40677 -0.39843 -0.39707 -0.38993 -0.37362 -0.34659 -0.34531 -0.34262 -0.33829 -0.33333 -0.33140 -0.32315 -0.32199 0.00034 0.02083 0.04377 0.04686 0.05625 0.08122 0.09215 0.09664 0.10199 0.10458 0.11825 0.11953 0.12832 0.13421 0.14088 0.14688 0.14956 0.15365 0.16300 0.17225 0.17718 0.18653 0.18982 0.19684 0.19994 0.20285 0.21218 0.21659 0.22388 0.23045 0.23357 0.23562 0.24268 0.24649 0.25448 0.25700 0.26851 0.27009 0.27368 0.27639 0.28546 0.29043 0.29348 0.29886 0.30379 0.31073 0.32119 0.34669 0.35955 0.37980 0.42225 0.43463 0.43819 0.45960 0.47017 0.47600 0.47756 0.48351 0.49382 0.50027 0.51104 0.51717 0.51827 0.52610 0.53480 0.53729 0.54698 0.55907 0.57061 0.57665 0.59262 0.59777 0.60819 0.61448 0.62122 0.62564 0.63477 0.64800 0.65876 0.66915 0.67924 0.69555 0.70402 0.70876 0.73630 0.74208 0.74802 0.76178 0.76456 0.77045 0.78157 0.78485 0.79841 0.80261 0.82409 0.83900 0.84472 0.85489 0.86467 0.87189 0.87658 0.88279 0.88860 0.89492 0.90620 0.90809 0.92754 0.93032 0.93752 0.94683 0.95628 0.96296 0.97261 0.97875 0.99397 0.99421 1.00142 1.00841 1.01587 1.02102 1.02901 1.03636 1.04503 1.04882 1.05856 1.06691 1.07018 1.07736 1.07998 1.09032 1.10592 1.10853 1.12099 1.12918 1.13385 1.14307 1.14787 1.16749 1.17114 1.17494 1.18792 1.20748 1.20922 1.21350 1.21944 1.23114 1.24979 1.25320 1.25572 1.26169 1.27110 1.28683 1.29771 1.30982 1.33580 1.34418 1.36276 1.37032 1.37735 1.39033 1.41229 1.41521 1.42162 1.44579 1.46001 1.46919 1.47183 1.50329 1.51535 1.52359 1.52870 1.53867 1.54518 1.55112 1.55541 1.56475 1.57457 1.58639 1.60199 1.61373 1.64780 1.65851 1.67695 1.70138 1.71773 1.72707 1.74605 1.76315 1.77967 1.79828 1.82645 1.82747 1.85641 1.88855 1.91224 1.93697 1.97695 1.98574 2.03286 2.07450 2.08337 2.09043 2.14113 2.14380 2.23787 2.25652 2.26019 2.26892 2.30908 2.32751 2.36095 2.38665 2.68337 2.70128 2.71205 2.72491 2.73532 2.75972 2.76667 2.78349 2.80052 2.81522 2.83339 2.85567 2.86355 2.87048 2.89540 2.91891 2.96366 3.03959 3.04749 3.10724 3.11445 3.12614 3.14917 3.15991 3.17707 3.18178 3.20130 3.22175 3.23048 3.24412 3.27849 3.28769 3.29420 3.31290 3.31995 3.32896 3.34277 3.35075 3.35764 3.36886 3.37423 3.38773 3.40075 3.41581 3.41897 3.43363 3.43641 3.44518 3.45554 3.45966 3.48256 3.48650 3.49167 3.49969 3.50387 3.52513 3.53721 3.55249 3.55804 3.57673 3.58997 3.61309 3.61695 3.64119 3.69872 3.71948 3.82202 3.84480 3.85129 3.88319 3.90040 3.95906 3.96558 3.97653 3.98392 4.00512 4.01931 4.02494 4.03353 4.04146 4.08025 4.11812 4.12804 4.15440 4.16779 4.17897 4.18577 4.19021 4.20662 4.22392 4.23669 4.25586 4.25938 4.26986 4.32771 4.33459 4.37401 4.38078 4.39047 4.39760 4.40872 4.42497 4.55880 4.56400 4.62975 4.63278 4.65186 4.66379 4.68773 4.74383 4.75060 4.75268 4.79363 4.81843 4.82591 4.86467 4.87974 4.89545 4.90125 4.92129 4.93303 5.05368 5.06437 5.07273 5.10314 5.12229 5.13985 5.14482 5.16002 5.17492 5.17911 5.19228 5.19549 5.20136 5.21263 5.22287 5.23711 5.24684 5.27320 5.27850 5.28893 5.30486 5.31117 5.32360 5.33693 5.35808 5.35995 5.36806 5.38864 5.39427 5.40838 5.42275 5.43007 5.44429 5.44591 5.45906 5.46311 5.47534 5.48044 5.49397 5.50203 5.52548 5.53757 5.55079 5.55831 5.56754 5.57022 5.57296 5.58413 5.59335 5.59832 5.60524 5.60868 5.62011 5.63705 5.65509 5.66341 5.69432 5.69803 5.71919 5.72690 5.75135 5.75179 5.76841 5.79262 5.82216 5.84139 5.85201 5.89300 5.91069 5.93235 5.96794 6.73141 6.76852 6.93100 6.94308 6.95781 6.96927 6.97405 6.98208 6.98964 6.99505 7.00195 7.02065 7.03176 7.06216 7.07627 7.07814 7.10487 7.11780 7.16484 14.36491 14.36513 14.37522 14.37950 14.38562 14.39025 14.39924 14.40346 14.40988 14.41172 14.41574 14.41924 14.42296 14.42959 14.43274 14.44078 14.44233 14.44365 14.45222 14.45645 14.46714 14.47154 14.47939 14.49566 14.50665 14.52069 14.53185 14.64749 14.66052 14.66263 14.67258 14.68352 14.69125 14.69491 14.70496 14.84350 14.88635 15.04001 15.04682 15.05466 15.05568 15.06327 15.06532 15.07725 15.08423 49.97549 49.98134 50.00305 50.02376 50.03910 50.04907 50.05486 50.07531 50.08777 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 -0.807076 0.420733 0.389584 0.561801 0.469778 0.294138 -0.586688 0.286470 -0.894254 0.657802 0.292438 0.644706 -0.845316 0.381748 -0.756652 0.466143 -0.608600 0.294354 -0.828788 0.308099 0.514440 -0.746901 0.315587 0.452206 -0.860566 0.441164 0.422373 0.321280 1.00000 3.2258 3.2010 1.9001 4.9257 11.7413 -60.7064 -44.3451 -10.0261 2.6012 14.8741 42.8447 -29.6030 -13.2417 -10.0261 2.6012 14.8741 66.1533 26.0195 25.6408 -0.5842 57.3559 -17.2229 7.8534 -20.4552 -4.6188 3.6318 -335.9780 -767.5114 -297.9896 -296.2883 47.8026 19.4031 89.7306 -24.9305 51.4899 -358.6523 -312.2749 -175.0955 83.9026 31.1714 -0.6073 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF83 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7944048 RMSD=4.191e-09 Dipole=0.9099066,0.3303175,1.6788228 Quadrupole=10.0709136,-10.8420441,0.7711305,-27.0379374,8.8664614,-7.7553757 PG=C01 [X(H19O9)] 0 -2.6128077913 -0.3896266008 -1.0563978997 0 -2.7475201976 0.577334788 -1.0824811615 0 -1.8069368151 -0.5332794943 -1.5926328629 0 -0.3891542143 0.348429856 1.3668027625 0 1.5406438936 -2.1841365283 0.2216684358 0 3.3813936666 -2.5484606349 1.6634702527 0 -2.7075619182 2.4415423576 -1.1591972968 0 -3.0233020575 2.9166365088 -0.3792821215 0 0.1988757441 1.1716402844 1.2918101808 0 1.1609062748 0.9243118858 1.539673041 0 -3.1326122108 2.8717531823 -1.9126728318 0 0.1649502798 1.4688539483 0.2975778681 0 0.6560523077 -2.3424837635 -0.1616326722 0 0.0224876533 -1.9542327447 0.4701599061 0 -1.3321107305 -0.9142025551 1.2628452618 0 -1.9153532952 -0.7390701947 0.478132143 0 3.1991625433 -1.9042737335 0.9661204597 0 3.9619808759 -1.9458548892 0.3737111376 0 2.6267793058 0.6196396316 1.8809431721 0 2.7790331889 0.6431279163 2.8343967927 0 2.86567988 -0.2907780464 1.5936883369 0 -0.0657512675 -0.6942267526 -2.1997378673 0 0.2135418719 -0.9965375134 -3.0723194631 0 0.3014497495 -1.3338717139 -1.5417346999 0 0.0205675656 1.8480895262 -1.1453271096 0 -0.9122796334 2.1405122877 -1.2183758951 0 0.0512518611 0.9839767535 -1.6140846061 0 -1.9102606321 -1.0957158606 2.014386298