Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF113 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1468,.5437,1.1449;3.3371,-.2246,.5977;2.7484,1.1911,.5249;-1.9345,.5182,-1.5646;-2.7303,-.8049,-.1035;1.5378,-.3514,-.9321;1.8273,2.3628,-.4702;1.7165,1.9715,-1.3427;-.5193,1.7991,.862;-.7926,2.5096,1.4512;.9593,2.2309,-.0337;-.1292,1.0982,1.4483;-2.8058,-1.7104,.2945;-3.1945,-1.5637,1.1625;-2.4831,.717,-.7749;-1.8515,1.1271,-.152;1.1121,-1.0975,-1.3655;.6292,-1.5497,-.6406;-.8166,.1006,-2.8693;-1.256,-.6176,-3.3345;-.1096,-.341,-2.3466;-.2371,-2.1966,.7307;-.1092,-3.1275,.938;-1.2113,-2.0712,.5843;.684,-.1021,2.2911;1.5863,.0687,1.951;.3869,-.9035,1.8173; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211450/Gau-24130.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211450/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF113 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 3 4 4 5 5 6 7 7 9 9 9 9 12 13 13 15 17 17 18 19 19 22 22 22 25 25 2 3 26 7 15 19 13 15 17 8 11 10 11 12 16 25 14 24 16 18 21 22 20 21 23 24 27 26 27 0.9622 0.981 1.8195 1.792 0.9818 1.7682 0.9919 1.6818 0.9621 0.9627 0.9805 0.9626 1.7819 0.9935 1.804 1.677 0.9623 1.6603 0.9773 0.9814 1.74 1.7463 0.9619 0.9839 0.9622 0.9931 1.8006 0.9793 0.9773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 3 3 8 10 10 10 11 11 12 5 5 14 4 4 5 6 6 18 4 4 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 26 26 8 11 11 11 12 16 12 16 16 14 24 24 5 16 16 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 104.3485 102.3113 95.9698 107.2576 96.8812 104.2904 111.3762 105.7231 114.1591 98.1481 114.8634 111.0302 104.6836 101.2643 105.2838 102.7043 103.6821 102.7262 104.0285 103.1503 105.7392 104.1439 99.688 104.4825 117.4925 108.9093 92.057 106.5169 121.243 109.7754 98.4801 101.2979 104.7566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 15 13 7 9 9 17 17 13 1 22 1 15 13 7 9 9 17 17 13 1 22 3 4 5 11 12 16 18 21 24 26 27 3 4 5 11 12 16 18 21 24 26 27 7 19 15 9 25 15 22 19 22 25 25 7 19 15 9 25 15 22 19 22 25 25 5 1 1 6 3 14 1 5 9 11 2 5 1 1 6 3 14 1 5 9 11 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.3683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.4242 176.0994 174.6317 173.2753 181.8003 175.884 178.1819 174.7725 171.7953 178.4008 174.7017 177.7599 178.743 174.4217 182.9515 187.6512 175.7829 178.6777 181.9402 178.9913 170.5364 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 26 26 2 2 3 3 3 3 3 8 8 8 10 10 11 11 12 12 10 10 11 11 16 16 14 14 24 24 5 5 5 14 14 14 5 5 16 16 6 6 18 18 6 6 6 21 21 21 18 18 23 23 24 24 1 1 1 1 1 1 1 1 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 15 15 15 15 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 25 25 25 25 9 9 9 9 9 9 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 8 11 8 11 12 27 12 27 10 12 16 10 12 16 4 5 4 5 4 5 26 27 26 27 26 27 4 16 4 16 18 23 27 18 23 27 20 21 20 21 4 20 4 20 23 24 27 23 24 27 12 26 12 26 12 26 1.6846 108.282 -101.5555 5.0418 -112.2846 -9.686 -6.8007 95.7979 107.3553 -2.2324 -118.7135 -144.1878 106.2245 -10.2567 145.7326 -108.919 15.1488 120.4972 -93.528 11.8204 -109.3279 144.3495 4.8744 -101.4483 123.5857 17.2631 169.524 62.6272 60.8482 -46.0485 -38.9429 -167.2426 58.7265 -147.1409 84.5594 -49.4715 50.8103 -56.457 156.2153 48.9481 -73.9036 178.9108 34.7015 -72.484 -126.003 111.628 0.6328 127.0787 4.7098 -106.2854 65.1021 -35.0972 -170.9732 88.8275 -44.8002 -144.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 315 A 306 A 468 315 602.6574496123 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.13D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 76 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00193 0.00239 0.00332 0.00377 0.00386 0.00425 0.00488 0.00679 0.00815 0.00897 0.00974 0.01103 0.01157 0.01313 0.01417 0.01629 0.01950 0.02150 0.02371 0.02377 0.02795 0.02870 0.02898 0.03246 0.03743 0.03933 0.04143 0.04547 0.04781 0.05043 0.05306 0.05324 0.05471 0.05623 0.05808 0.06050 0.06100 0.06357 0.06552 0.06688 0.06856 0.06972 0.07130 0.07646 0.07772 0.08066 0.08362 0.08542 0.08893 0.09161 0.09978 0.10534 0.11726 0.12258 0.13952 0.41819 0.46509 0.47526 0.47584 0.48598 0.49338 0.49797 0.50676 0.50909 0.51931 0.53707 0.54795 0.54930 0.55239 0.55524 0.56269 0.56702 0.58819 0.87595 -2.97010525e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 1.82287 1.86481 3.48587 3.35611 1.85089 3.43450 1.86970 3.28079 1.84876 1.84833 1.84899 1.82298 3.49786 1.86881 3.43515 3.30261 1.82376 3.28187 1.85026 1.85156 3.30227 3.43305 1.82294 1.86880 1.82343 1.86797 3.42644 1.84805 1.85197 1.86656 2.24008 1.77856 1.70739 1.70543 1.81670 2.19192 1.86256 2.19415 1.76316 1.48931 1.90425 1.83700 1.76115 1.92747 1.84054 1.81766 1.82805 1.82291 1.71542 1.84126 2.16783 1.89782 1.86314 2.08468 1.96027 1.50375 1.85705 2.09104 1.95285 1.71347 1.84112 1.82351 2.88957 3.00334 3.06391 2.92121 2.98602 3.17046 3.04265 3.09603 3.04102 2.95373 3.06297 3.14114 3.15243 3.10667 3.16581 3.22398 3.29267 3.07877 2.96403 3.22442 3.00719 3.05423 2.20288 -2.25517 -1.67784 0.14730 2.11072 -2.31995 -0.02626 1.82626 1.95232 -0.12393 -2.01864 -2.61685 1.59010 -0.30462 2.72249 -1.66258 0.43650 2.33461 -1.29993 0.59818 -2.15507 2.27092 0.15173 -1.70547 1.66383 -0.19337 2.96280 1.06246 0.96421 -0.93614 -0.83421 3.12432 0.77892 -2.75698 1.20155 -1.14384 1.64564 -0.58302 -2.74855 1.30598 -1.65835 2.20033 0.19816 -2.22635 -1.91987 2.14247 0.20057 2.59234 0.37150 -1.57040 1.56171 -0.20811 -2.60482 1.90856 -0.38894 -2.15876 -0.00002 -0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00014 0.00046 -0.00168 -0.00000 0.00025 -0.00011 0.00049 0.00006 -0.00008 -0.00014 -0.00003 0.00131 -0.00015 0.00004 0.00070 -0.00002 0.00085 -0.00003 -0.00009 -0.00021 0.00062 -0.00000 -0.00005 -0.00003 -0.00014 -0.00055 -0.00003 -0.00004 -0.00086 0.00362 -0.00114 -0.00023 0.00124 -0.00000 -0.00020 -0.00014 0.00011 -0.00051 0.00046 0.00026 -0.00013 0.00078 -0.00001 -0.00117 -0.00001 -0.00019 0.00027 -0.00033 -0.00087 -0.00171 -0.00004 -0.00031 0.00208 -0.00028 -0.00097 0.00001 -0.00095 -0.00004 0.00166 0.00077 0.00038 0.00170 0.00040 -0.00034 -0.00045 -0.00088 0.00027 0.00042 0.00151 -0.00002 -0.00062 -0.00010 -0.00055 0.00024 -0.00035 -0.00025 0.00047 0.00072 -0.00060 0.00141 -0.00075 0.00052 -0.00018 -0.00244 -0.00226 0.00041 0.00059 -0.00197 -0.00083 -0.00166 -0.00052 -0.00053 0.00046 0.00009 -0.00062 0.00037 0.00001 0.00062 -0.00082 0.00052 -0.00092 0.00101 -0.00043 0.00085 -0.00008 0.00013 -0.00081 0.00029 -0.00064 -0.00045 0.00010 -0.00073 -0.00018 -0.00030 -0.00311 -0.00141 -0.00051 -0.00332 -0.00163 -0.00305 -0.00086 -0.00346 -0.00128 0.00008 0.00285 0.00031 0.00308 0.00119 -0.00035 0.00004 0.00169 0.00014 0.00054 0.00154 -0.00052 0.00315 0.00109 0.00224 0.00018 0.00007 -0.00022 0.00027 0.00282 0.00003 -0.00063 0.00007 -0.00024 -0.00017 0.00007 0.00018 0.00002 -0.00225 0.00017 0.00052 -0.00074 0.00001 -0.00096 0.00000 0.00004 0.00043 -0.00001 -0.00001 0.00001 0.00001 0.00013 0.00133 0.00001 -0.00001 0.00066 -0.00463 0.00072 -0.00012 -0.00165 -0.00003 0.00052 0.00012 -0.00047 -0.00005 0.00023 -0.00033 0.00011 -0.00086 0.00012 0.00148 -0.00006 -0.00007 -0.00021 0.00069 0.00141 0.00136 0.00019 0.00031 -0.00243 -0.00015 0.00110 0.00002 0.00138 0.00021 -0.00177 -0.00145 -0.00047 -0.00164 -0.00046 0.00043 0.00080 0.00164 0.00025 -0.00061 -0.00177 0.00026 0.00065 -0.00056 0.00067 -0.00059 0.00053 0.00112 -0.00103 -0.00037 0.00025 -0.00178 0.00068 0.00025 0.00024 0.00446 0.00417 -0.00012 -0.00041 0.00097 -0.00087 0.00243 0.00059 0.00052 -0.00034 0.00002 0.00024 -0.00062 -0.00025 -0.00027 0.00137 -0.00093 0.00071 -0.00097 0.00067 -0.00209 -0.00102 -0.00132 -0.00024 -0.00076 0.00032 0.00072 0.00022 0.00093 0.00043 0.00009 0.00378 0.00134 0.00030 0.00399 0.00155 0.00334 0.00140 0.00348 0.00155 -0.00059 -0.00308 -0.00060 -0.00309 -0.00122 0.00101 0.00042 -0.00218 0.00005 -0.00054 -0.00192 0.00054 -0.00389 -0.00142 -0.00214 0.00032 0.00001 -0.00008 0.00074 0.00114 0.00003 -0.00038 -0.00004 0.00025 -0.00012 -0.00001 0.00004 -0.00001 -0.00094 0.00001 0.00056 -0.00003 -0.00001 -0.00012 -0.00003 -0.00006 0.00021 0.00061 -0.00001 -0.00004 -0.00001 -0.00001 0.00078 -0.00002 -0.00005 -0.00020 -0.00100 -0.00041 -0.00035 -0.00041 -0.00003 0.00032 -0.00002 -0.00036 -0.00057 0.00069 -0.00006 -0.00002 -0.00008 0.00011 0.00032 -0.00007 -0.00026 0.00006 0.00036 0.00055 -0.00035 0.00015 -0.00000 -0.00035 -0.00043 0.00013 0.00003 0.00043 0.00018 -0.00011 -0.00068 -0.00009 0.00007 -0.00007 0.00008 0.00035 0.00076 0.00053 -0.00019 -0.00026 0.00024 0.00003 -0.00067 0.00012 -0.00035 0.00018 0.00087 -0.00056 0.00035 -0.00035 -0.00036 -0.00008 0.00077 0.00005 0.00202 0.00191 0.00029 0.00018 -0.00100 -0.00170 0.00077 0.00006 -0.00002 0.00012 0.00012 -0.00038 -0.00025 -0.00025 0.00035 0.00055 -0.00042 -0.00021 0.00004 0.00024 -0.00124 -0.00110 -0.00119 -0.00105 -0.00046 -0.00032 0.00027 0.00032 0.00020 0.00024 -0.00021 0.00067 -0.00007 -0.00021 0.00066 -0.00008 0.00029 0.00054 0.00002 0.00027 -0.00051 -0.00023 -0.00029 -0.00001 -0.00003 0.00066 0.00047 -0.00049 0.00019 0.00000 -0.00038 0.00002 -0.00074 -0.00033 0.00009 0.00050 1.82287 1.86472 3.48661 3.35724 1.85092 3.43411 1.86966 3.28104 1.84865 1.84832 1.84903 1.82297 3.49692 1.86882 3.43571 3.30258 1.82374 3.28175 1.85023 1.85150 3.30248 3.43366 1.82293 1.86876 1.82342 1.86796 3.42722 1.84803 1.85192 1.86636 2.23908 1.77815 1.70704 1.70501 1.81667 2.19223 1.86254 2.19379 1.76259 1.48999 1.90419 1.83697 1.76107 1.92758 1.84085 1.81759 1.82779 1.82297 1.71578 1.84181 2.16748 1.89798 1.86313 2.08433 1.95984 1.50388 1.85708 2.09146 1.95302 1.71336 1.84044 1.82342 2.88964 3.00328 3.06400 2.92156 2.98678 3.17098 3.04246 3.09577 3.04127 2.95376 3.06230 3.14127 3.15209 3.10685 3.16668 3.22342 3.29301 3.07842 2.96367 3.22434 3.00796 3.05429 2.20489 -2.25326 -1.67755 0.14748 2.10972 -2.32166 -0.02549 1.82632 1.95230 -0.12381 -2.01853 -2.61722 1.58985 -0.30487 2.72284 -1.66203 0.43608 2.33440 -1.29990 0.59842 -2.15631 2.26982 0.15054 -1.70652 1.66336 -0.19369 2.96308 1.06278 0.96441 -0.93589 -0.83442 3.12499 0.77885 -2.75719 1.20221 -1.14392 1.64593 -0.58248 -2.74853 1.30625 -1.65885 2.20010 0.19787 -2.22637 -1.91990 2.14313 0.20104 2.59185 0.37170 -1.57040 1.56132 -0.20808 -2.60556 1.90822 -0.38885 -2.15825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000011 0.001463 0.000462 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.484702e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 3 4 4 5 5 6 7 7 9 9 9 9 12 13 13 15 17 17 18 19 19 22 22 22 25 25 2 3 26 7 15 19 13 15 17 8 11 10 11 12 16 25 14 24 16 18 21 22 20 21 23 24 27 26 27 0.9646 0.9868 1.8446 1.776 0.9794 1.8175 0.9894 1.7361 0.9783 0.9781 0.9784 0.9647 1.851 0.9889 1.8178 1.7477 0.9651 1.7367 0.9791 0.9798 1.7475 1.8167 0.9647 0.9889 0.9649 0.9885 1.8132 0.9779 0.98 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 3 3 8 10 10 10 11 11 12 5 5 14 4 4 5 6 6 18 4 4 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 26 26 8 11 11 11 12 16 12 16 16 14 24 24 5 16 16 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 106.9458 128.3472 101.9041 97.8262 97.7137 104.0894 125.5875 106.7167 125.7157 101.0216 85.3309 109.1056 105.2522 100.9062 110.4361 105.4549 104.1441 104.7398 104.4449 98.2865 105.4966 124.2076 108.7374 106.75 119.4432 112.315 86.1585 106.4011 119.8076 111.8898 98.1744 105.4883 104.4792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 15 13 7 9 9 17 17 13 1 22 1 15 13 7 9 9 17 17 13 1 3 4 5 11 12 16 18 21 24 26 27 3 4 5 11 12 16 18 21 24 26 7 19 15 9 25 15 22 19 22 25 25 7 19 15 9 25 15 22 19 22 25 5 1 1 6 3 14 1 5 9 11 2 5 1 1 6 3 14 1 5 9 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.5602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.0789 175.5493 167.3731 171.0862 181.6539 174.3308 177.3895 174.2377 169.2361 175.4952 179.9742 180.6212 177.9988 181.3874 184.7206 188.6559 176.4003 169.8266 184.7455 172.2993 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 26 26 2 2 3 3 3 3 3 8 8 8 10 10 11 11 12 12 10 10 11 11 16 16 14 14 24 24 5 5 5 14 14 14 5 5 16 16 6 6 18 18 6 6 6 21 21 21 18 18 23 23 24 1 1 1 1 1 1 1 1 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 15 15 15 15 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 7 7 7 7 25 25 25 25 9 9 9 9 9 9 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 8 11 8 11 12 27 12 27 10 12 16 10 12 16 4 5 4 5 4 5 26 27 26 27 26 27 4 16 4 16 18 23 27 18 23 27 20 21 20 21 4 20 4 20 23 24 27 23 24 27 12 26 12 26 12 126.2155 -129.2118 -96.1333 8.4394 120.9354 -132.9236 -1.5043 104.6367 111.8594 -7.1006 -115.6597 -149.9342 91.1058 -17.4534 155.987 -95.2591 25.0095 133.7634 -74.4807 34.2732 -123.4764 130.1142 8.6933 -97.7161 95.3304 -11.079 169.7561 60.8745 55.245 -53.6366 -47.797 179.0102 44.629 -157.9633 68.8439 -65.5373 94.288 -33.4045 -157.4803 74.8272 -95.0163 126.0695 11.3535 -127.5607 -110.0006 122.7547 11.4921 148.5302 21.2855 -89.9771 89.4793 -11.9236 -149.2449 109.3522 -22.2848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0256224388 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1468,.5437,1.1449;3.3371,-.2246,.5977;2.7484,1.1911,.5249;-1.9345,.5182,-1.5646;-2.7303,-.8049,-.1035;1.5378,-.3514,-.9321;1.8273,2.3628,-.4702;1.7165,1.9715,-1.3427;-.5193,1.7991,.862;-.7926,2.5096,1.4512;.9593,2.2309,-.0337;-.1292,1.0982,1.4483;-2.8058,-1.7103,.2945;-3.1945,-1.5637,1.1625;-2.4831,.717,-.7749;-1.8515,1.1271,-.152;1.1121,-1.0975,-1.3655;.6292,-1.5497,-.6406;-.8166,.1006,-2.8693;-1.256,-.6176,-3.3345;-.1096,-.341,-2.3466;-.2371,-2.1966,.7307;-.1092,-3.1275,.938;-1.2113,-2.0712,.5843;.684,-.1021,2.2911;1.5863,.0687,1.951;.3869,-.9035,1.8173; 0.000000 0.962229 0.000000 0.981010 1.534969 0.000000 5.758642 5.746107 5.171887 0.000000 6.157719 6.135351 5.864728 2.125709 0.000000 2.775624 2.365171 2.442886 3.635024 4.371427 0.000000 2.767475 3.180326 1.792035 4.330381 5.562497 2.768412 0.000000 3.205108 3.348769 2.271926 3.935939 5.386883 2.365634 0.962650 0.000000 3.885386 4.363160 3.340783 3.087413 3.549911 3.474950 2.756667 3.144729 0.000000 4.413332 5.025827 3.890365 3.790059 4.142168 4.392754 3.252311 3.793577 0.962600 0.000000 3.003479 3.475900 2.143321 3.694758 4.778520 2.794599 0.980508 1.534296 1.781855 2.313431 0.000000 3.336392 3.806404 3.023489 3.559908 3.577130 3.247551 3.017874 3.458119 0.993504 1.559477 2.159599 0.000000 6.421632 6.327365 6.270615 3.030073 0.991873 4.713657 6.216234 6.057039 4.226893 4.816495 5.460496 4.047696 0.000000 6.682317 6.691410 6.581287 3.654912 1.547196 5.315284 6.580430 6.549169 4.307595 4.737464 5.751839 4.069859 0.962340 0.000000 5.950733 6.053569 5.411312 0.981837 1.681773 4.163399 4.623978 4.419573 2.776132 3.320597 3.832894 3.260157 2.672059 3.075913 0.000000 5.196638 5.413951 4.649817 1.540464 2.123110 3.779133 3.893816 3.855018 1.804039 2.366983 3.022036 2.351168 3.026777 3.282082 0.977290 0.000000 3.624260 3.093004 3.389463 3.454289 4.054927 0.962111 3.645100 3.128008 4.001666 4.957052 3.588136 3.778755 4.298968 5.015478 4.070218 3.899248 0.000000 3.729417 3.259209 3.655315 3.420849 3.482691 1.531850 4.095392 3.751514 3.845908 4.782715 3.843130 3.456844 3.563592 4.227513 3.852531 3.682037 0.981399 0.000000 5.658526 5.420278 5.041724 1.768214 3.483124 3.082237 4.226583 3.499652 4.110517 4.946796 3.966438 4.484346 4.152816 4.967866 2.746593 3.083587 2.723390 3.127407 0.000000 6.387412 6.059224 5.848251 2.209793 3.556449 3.694322 5.157010 4.416672 4.898418 5.735625 4.890505 5.204719 4.094560 4.987580 3.136665 3.677922 3.116998 3.417596 0.961944 0.000000 4.855696 4.534615 4.331420 2.163363 3.480644 2.171388 3.818850 3.112938 3.878575 4.797478 3.620321 4.058685 4.014939 4.829623 3.036948 3.163184 1.739986 2.217456 0.983885 1.538423 0.000000 4.373971 4.084387 4.520214 3.939471 2.974637 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3.757203 3.778152 0.979314 0.000000 3.187982 3.263782 3.410896 4.341364 3.662822 3.031319 4.239855 4.474272 3.006305 3.629648 3.684856 2.099896 3.628177 3.700185 4.193168 3.607229 3.270094 2.552933 4.941769 5.415026 4.230980 1.800627 2.442406 2.332059 0.977259 1.549721 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.5933970 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.54D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -6.37596424e-01 -1.17532212e+00 -7.67347215e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000017250 0.000316198 0.002556844 0.001490268 -0.003060779 -0.001274133 -0.000694879 0.002079175 -0.001777870 0.000700289 0.000079023 -0.001586581 -0.000260499 0.001178971 -0.000509352 0.002874663 0.003689371 0.001663109 0.002057621 0.000542791 0.000997172 0.000318353 -0.000736438 -0.003319321 -0.000421154 -0.000209380 -0.001675362 -0.001054603 0.002302982 0.001542982 -0.002761773 -0.000002434 0.001307388 -0.000077683 -0.000014381 0.000311427 -0.000964904 -0.001642683 -0.001389798 -0.002020753 -0.000306645 0.002761071 -0.002622609 0.000402290 -0.000611046 0.002004482 0.001712944 0.002001603 0.000431025 -0.000855521 -0.002900792 -0.001182187 -0.001307101 0.002207335 -0.000558794 0.002843310 -0.000563267 -0.001694589 -0.002080566 -0.002668888 0.002000375 -0.001190322 0.001053842 0.001409982 0.001269821 0.000155660 0.000562597 -0.002710885 0.000639474 -0.000188325 -0.000504394 0.000025276 -0.000331250 0.000350848 0.002476424 0.001989423 0.000370584 -0.000159311 -0.000987826 -0.002516778 -0.001263887 0.003689371 0.001608742 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.331318954240 -688.331325928291 -0.000006974051 -688.331325891786 0.000000036505 -688.331326032524 -0.000000140738 -688.331326033897 -0.000000001373 -688.331326034005 -0.000000000108 -688.331326034028 -0.000000000023 -688.331326034 7 6.859685841647e+02 -2.853748954554e+03 8.663287854550e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34665.500S Fri Sep 30 11:19:08 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.703160 0.299906 0.393244 0.408578 0.442852 0.289876 -0.699479 0.302488 -0.771917 0.330432 0.404773 0.443551 -0.769675 0.318978 -0.788313 0.380125 -0.673148 0.402515 -0.745250 0.311933 0.416167 -0.805198 0.344646 0.462403 -0.834624 0.426911 0.411386 -0.00000 -19.12849 -19.12821 -19.12760 -19.12739 -19.12218 -19.11526 -19.11428 -19.11411 -19.11310 -1.02803 -1.02015 -1.01720 -1.01660 -1.00922 -1.00129 -0.99798 -0.99434 -0.99048 -0.54356 -0.54121 -0.53982 -0.53641 -0.52819 -0.52495 -0.52446 -0.52209 -0.51970 -0.45169 -0.43729 -0.40966 -0.40852 -0.40314 -0.38751 -0.38601 -0.37923 -0.36182 -0.33032 -0.32933 -0.32683 -0.32582 -0.32298 -0.31884 -0.31844 -0.31663 -0.31415 0.00499 0.04087 0.04943 0.05010 0.07247 0.09020 0.09670 0.10088 0.10649 0.11480 0.12514 0.13603 0.13849 0.14214 0.14869 0.15221 0.15655 0.17253 0.17500 0.18493 0.19462 0.20066 0.20809 0.20957 0.21201 0.21463 0.22517 0.23467 0.24324 0.24569 0.24972 0.25439 0.25842 0.26084 0.26943 0.27212 0.27682 0.28990 0.29192 0.29266 0.29492 0.29873 0.30250 0.31179 0.31663 0.32934 0.36201 0.41976 0.43164 0.44510 0.45317 0.46921 0.48948 0.50343 0.51244 0.52955 0.53620 0.55553 0.56002 0.57069 0.57195 0.57450 0.58469 0.59451 0.59604 0.62024 0.63824 0.64421 0.65339 0.65424 0.67355 0.68170 0.93493 0.93700 0.95073 0.96708 0.98232 0.98591 0.99532 1.01128 1.01511 1.03196 1.03630 1.04131 1.05355 1.05879 1.05959 1.06159 1.06462 1.07393 1.07950 1.08323 1.09596 1.10859 1.11387 1.11900 1.12885 1.14958 1.16092 1.22429 1.23727 1.26740 1.27706 1.28423 1.28712 1.29505 1.31063 1.32449 1.34316 1.34495 1.36554 1.37420 1.38676 1.39652 1.40634 1.41860 1.43782 1.44864 1.45821 1.47331 1.48398 1.50293 1.51723 1.52553 1.53049 1.54154 1.59160 1.60711 1.62026 1.63655 1.64423 1.65434 1.68634 1.69359 1.70063 1.73518 1.74801 1.76601 1.78473 1.78888 1.80085 1.81484 1.82584 1.85376 2.02431 2.04537 2.05536 2.05816 2.06310 2.15613 2.17008 2.25131 2.25248 2.31717 2.34603 2.37029 2.38264 2.38549 2.40355 2.40862 2.42612 2.44954 2.52281 2.54364 2.55421 2.58051 2.60188 2.67347 2.67612 2.70522 2.70895 2.71512 2.75079 2.76779 2.77507 2.77936 2.83147 2.85744 2.85845 2.88518 3.06829 3.07232 3.08270 3.08785 3.09539 3.10588 3.11295 3.11762 3.12687 3.13474 3.13636 3.15155 3.16392 3.16674 3.16871 3.17657 3.20633 3.21466 3.29268 3.31036 3.31426 3.31989 3.32439 3.34037 3.34293 3.37115 3.41369 3.68836 3.69335 3.70422 3.71036 3.72937 3.73708 3.74503 3.74748 3.75779 3.90626 3.91300 3.92049 3.92141 3.92471 3.93964 3.95588 3.95933 3.96487 4.99903 5.00614 5.00988 5.01869 5.02160 5.02711 5.04305 5.04573 5.07284 5.37687 5.39223 5.41134 5.42425 5.45199 5.45511 5.46508 5.52187 5.55067 5.64999 5.65689 5.66395 5.67117 5.67178 5.67643 5.69326 5.77726 5.79302 49.87717 49.90770 49.92335 49.92447 49.92632 49.93082 49.93912 49.95249 49.98019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.776368 0.360418 0.397790 0.377897 0.423023 0.371572 -0.726057 0.369859 -0.772438 0.353543 0.371663 0.403353 -0.754233 0.318833 -0.746755 0.376559 -0.742593 0.390197 -0.778808 0.353818 0.409410 -0.781882 0.347096 0.433226 -0.738897 0.370271 0.389504 -0.00000 -3.81045845e-02 -8.79200391e-01 7.04631281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0969 -2.2347 1.7910 2.8655 -55.8048 -66.5800 -55.3914 2.0924 -7.3438 0.5045 3.4539 -7.3213 3.8674 2.0924 -7.3438 0.5045 11.4220 -42.8071 2.7148 -13.2664 -59.2529 29.1525 -0.9334 57.4629 -1.1335 -4.3021 -1042.0760 -859.6650 -542.3071 -84.6241 -117.6648 72.4019 2.5142 -8.5743 -0.3827 -320.2733 -305.9839 -254.2421 5.5104 -0.8815 22.4174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.331326 2.028E-9 1.98E-5 0.3348187,-2.8309674,2.4961487,1.9910746,-6.5928108,0.091296 C01 [X(H18O9)] 0.3281888 -0.4001451 1.001562 0.000009250 -0.000000168 -0.000014430 -0.000023192 0.000032983 0.000004645 0.000025580 -0.000013833 0.000007363 0.000008781 0.000006469 -0.000005648 -0.000007886 -0.000033011 0.000018681 -0.000017055 -0.000005104 -0.000014635 -0.000038175 0.000027235 -0.000024135 0.000007018 -0.000000959 0.000025549 0.000038754 0.000025707 0.000005911 -0.000033141 -0.000027663 -0.000000162 0.000004685 -0.000021229 0.000008746 -0.000020779 0.000008035 -0.000013283 0.000008366 0.000002719 -0.000001081 0.000002159 -0.000006602 -0.000016559 0.000006952 0.000001068 -0.000004224 -0.000035222 -0.000022734 -0.000010406 0.000010088 0.000023971 0.000043891 0.000034260 -0.000006801 -0.000034074 0.000006228 0.000000322 0.000008633 0.000007485 -0.000003964 0.000010641 -0.000008415 0.000028105 -0.000019502 -0.000033119 -0.000006944 0.000050904 0.000017939 -0.000005534 -0.000027083 0.000031522 -0.000007044 -0.000020290 0.000017857 -0.000020714 -0.000005822 -0.000015256 -0.000010663 0.000013415 -0.000004681 0.000036351 0.000012953 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7339,.3624,.2102;3.6779,.5567,.2509;2.2956,1.1489,-.1936;-1.5314,.6596,-1.4029;-2.73,-.6956,-.1354;1.9204,-1.0201,-.6931;1.1391,2.3167,-.8666;.7245,1.7274,-1.5281;-.6315,1.9204,1.2839;-.8835,2.5255,1.9917;.5062,2.3197,-.1204;-.1497,1.1692,1.71;-2.9387,-1.6037,.1971;-3.5044,-1.4683,.9672;-2.2271,.8519,-.7408;-1.7421,1.2647,.0028;1.316,-1.6325,-1.1586;.7055,-1.9504,-.4614;-.0773,.3281,-2.4416;-.1109,.202,-3.3974;.4092,-.448,-2.0687;-.4209,-2.3478,.9075;-.4149,-3.2362,1.284;-1.3632,-2.1434,.6896;.8228,-.2029,2.1855;1.5877,-.0415,1.5979;.3777,-.9857,1.7988; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF113 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7339,.3624,.2102;3.6779,.5567,.2509;2.2956,1.1489,-.1936;-1.5314,.6596,-1.4029;-2.73,-.6956,-.1354;1.9204,-1.0201,-.6931;1.1391,2.3167,-.8666;.7245,1.7274,-1.5281;-.6315,1.9204,1.2839;-.8835,2.5255,1.9917;.5062,2.3197,-.1204;-.1497,1.1692,1.71;-2.9387,-1.6037,.1971;-3.5044,-1.4683,.9672;-2.2271,.8519,-.7408;-1.7421,1.2647,.0028;1.316,-1.6325,-1.1586;.7055,-1.9504,-.4614;-.0773,.3281,-2.4416;-.1109,.202,-3.3974;.4092,-.448,-2.0687;-.4209,-2.3478,.9075;-.4149,-3.2362,1.284;-1.3632,-2.1434,.6896;.8228,-.2029,2.1855;1.5877,-.0415,1.5979;.3777,-.9857,1.7988; Optimization 9Agua-solo CONF113 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF113/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 3 4 4 5 5 6 7 7 9 9 9 9 12 13 13 15 17 17 18 19 19 22 22 22 25 25 2 3 26 7 15 19 13 15 17 8 11 10 11 12 16 25 14 24 16 18 21 22 20 21 23 24 27 26 27 0.9646 0.9868 1.8446 1.776 0.9794 1.8175 0.9894 1.7361 0.9783 0.9781 0.9784 0.9647 1.851 0.9889 1.8178 1.7477 0.9651 1.7367 0.9791 0.9798 1.7475 1.8167 0.9647 0.9889 0.9649 0.9885 1.8132 0.9779 0.98 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 3 3 8 10 10 10 11 11 12 5 5 14 4 4 5 6 6 18 4 4 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 26 26 8 11 11 11 12 16 12 16 16 14 24 24 5 16 16 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 106.9458 128.3472 101.9041 97.8262 97.7137 104.0894 125.5875 106.7167 125.7157 101.0216 85.3309 109.1056 105.2522 100.9062 110.4361 105.4549 104.1441 104.7398 104.4449 98.2865 105.4966 124.2076 108.7374 106.75 119.4432 112.315 86.1585 106.4011 119.8076 111.8898 98.1744 105.4883 104.4792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 15 13 7 9 9 17 17 13 1 22 1 15 13 7 9 9 17 17 13 1 22 3 4 5 11 12 16 18 21 24 26 27 3 4 5 11 12 16 18 21 24 26 27 7 19 15 9 25 15 22 19 22 25 25 7 19 15 9 25 15 22 19 22 25 25 5 1 1 6 3 14 1 5 9 11 2 5 1 1 6 3 14 1 5 9 11 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.5602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.0789 175.5493 167.3731 171.0862 181.6539 174.3308 177.3895 174.2377 169.2361 175.4952 179.9742 180.6212 177.9988 181.3874 184.7206 188.6559 176.4003 169.8266 184.7455 172.2993 174.9946 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 26 26 2 2 3 3 3 3 3 8 8 8 10 10 11 11 12 12 10 10 11 11 16 16 14 14 24 24 5 5 5 14 14 14 5 5 16 16 6 6 18 18 6 6 6 21 21 21 18 18 23 23 24 24 1 1 1 1 1 1 1 1 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 15 15 15 15 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 25 25 25 25 9 9 9 9 9 9 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 8 11 8 11 12 27 12 27 10 12 16 10 12 16 4 5 4 5 4 5 26 27 26 27 26 27 4 16 4 16 18 23 27 18 23 27 20 21 20 21 4 20 4 20 23 24 27 23 24 27 12 26 12 26 12 26 126.2155 -129.2118 -96.1333 8.4394 120.9354 -132.9236 -1.5043 104.6367 111.8594 -7.1006 -115.6597 -149.9342 91.1058 -17.4534 155.987 -95.2591 25.0095 133.7634 -74.4807 34.2732 -123.4764 130.1142 8.6933 -97.7161 95.3304 -11.079 169.7561 60.8745 55.245 -53.6366 -47.797 179.0102 44.629 -157.9633 68.8439 -65.5373 94.288 -33.4045 -157.4803 74.8272 -95.0163 126.0695 11.3535 -127.5607 -110.0006 122.7547 11.4921 148.5302 21.2855 -89.9771 89.4793 -11.9236 -149.2449 109.3522 -22.2848 -123.6876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00089 0.00097 0.00114 0.00143 0.00186 0.00209 0.00240 0.00322 0.00336 0.00391 0.00484 0.00510 0.00581 0.00596 0.00712 0.00730 0.00764 0.00802 0.00891 0.00920 0.00944 0.01021 0.01031 0.01066 0.01105 0.01139 0.01220 0.01239 0.01278 0.01307 0.01399 0.01422 0.01498 0.01586 0.01665 0.01703 0.01713 0.01869 0.01971 0.01992 0.02149 0.02197 0.02713 0.03664 0.04260 0.04379 0.04752 0.04862 0.05346 0.05609 0.05865 0.06543 0.07335 0.07824 0.08998 0.38328 0.41471 0.42455 0.42924 0.43318 0.44721 0.44847 0.45270 0.45582 0.46046 0.46236 0.47462 0.48188 0.52634 0.52773 0.52804 0.52815 0.52859 0.72799 Angle between quadratic step and forces= 70.53 degrees. 1 2 3 0.00178330 0.00001240 0.00000000 0.00000901 0.00000450 0.00000450 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 1.82287 1.86481 3.48587 3.35611 1.85089 3.43450 1.86970 3.28079 1.84876 1.84833 1.84899 1.82298 3.49786 1.86881 3.43515 3.30261 1.82376 3.28187 1.85026 1.85156 3.30227 3.43305 1.82294 1.86880 1.82343 1.86797 3.42644 1.84805 1.85197 1.86656 2.24008 1.77856 1.70739 1.70543 1.81670 2.19192 1.86256 2.19415 1.76316 1.48931 1.90425 1.83700 1.76115 1.92747 1.84054 1.81766 1.82805 1.82291 1.71542 1.84126 2.16783 1.89782 1.86314 2.08468 1.96027 1.50375 1.85705 2.09104 1.95285 1.71347 1.84112 1.82351 2.88957 3.00334 3.06391 2.92121 2.98602 3.17046 3.04265 3.09603 3.04102 2.95373 3.06297 3.14114 3.15243 3.10667 3.16581 3.22398 3.29267 3.07877 2.96403 3.22442 3.00719 3.05423 2.20288 -2.25517 -1.67784 0.14730 2.11072 -2.31995 -0.02626 1.82626 1.95232 -0.12393 -2.01864 -2.61685 1.59010 -0.30462 2.72249 -1.66258 0.43650 2.33461 -1.29993 0.59818 -2.15507 2.27092 0.15173 -1.70547 1.66383 -0.19337 2.96280 1.06246 0.96421 -0.93614 -0.83421 3.12432 0.77892 -2.75698 1.20155 -1.14384 1.64564 -0.58302 -2.74855 1.30598 -1.65835 2.20033 0.19816 -2.22635 -1.91987 2.14247 0.20057 2.59234 0.37150 -1.57040 1.56171 -0.20811 -2.60482 1.90856 -0.38894 -2.15876 -0.00002 -0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00015 0.00101 0.00179 0.00001 -0.00023 -0.00011 0.00062 -0.00012 -0.00001 -0.00008 -0.00001 -0.00027 -0.00010 0.00119 0.00089 -0.00002 0.00051 -0.00000 -0.00006 0.00038 0.00155 -0.00001 -0.00009 -0.00002 -0.00010 0.00071 -0.00004 -0.00016 -0.00031 -0.00232 0.00029 -0.00112 -0.00070 -0.00004 0.00621 -0.00016 -0.00648 0.00058 0.00159 -0.00054 -0.00003 0.00001 0.00080 0.00052 -0.00016 -0.00014 0.00014 -0.00021 0.00125 0.00040 -0.00108 -0.00014 -0.00468 -0.00275 -0.00010 0.00006 0.00516 0.00226 -0.00007 -0.00089 0.00010 -0.00016 -0.00051 -0.00004 -0.00001 -0.00028 0.00177 0.00020 0.00032 -0.00043 0.00005 -0.00116 -0.00016 -0.00063 0.00002 0.00132 -0.00085 0.00002 0.00017 0.00008 -0.00085 0.00143 -0.00046 0.00336 0.00312 0.00038 0.00014 -0.00067 -0.00155 0.00160 0.00072 0.00522 0.00061 0.00109 0.00399 -0.00061 -0.00013 0.00536 0.00593 -0.00086 -0.00029 -0.00180 -0.00123 -0.01024 -0.01018 -0.00256 -0.00251 -0.00077 -0.00072 0.00286 0.00290 0.00195 0.00199 -0.00182 0.00648 -0.00214 -0.00197 0.00633 -0.00229 -0.00091 0.00033 -0.00113 0.00010 -0.00202 -0.00151 -0.00170 -0.00119 -0.00442 0.00288 0.00058 -0.00461 0.00269 0.00038 -0.00075 -0.00023 -0.00536 -0.00484 0.00230 0.00282 -0.00002 -0.00015 0.00101 0.00179 0.00001 -0.00023 -0.00011 0.00062 -0.00012 -0.00001 -0.00008 -0.00001 -0.00027 -0.00009 0.00120 0.00089 -0.00002 0.00051 -0.00000 -0.00006 0.00038 0.00155 -0.00001 -0.00009 -0.00002 -0.00010 0.00071 -0.00004 -0.00016 -0.00032 -0.00232 0.00029 -0.00112 -0.00070 -0.00004 0.00622 -0.00019 -0.00648 0.00057 0.00159 -0.00054 -0.00003 0.00001 0.00080 0.00052 -0.00016 -0.00014 0.00014 -0.00021 0.00125 0.00040 -0.00108 -0.00013 -0.00468 -0.00276 -0.00009 0.00003 0.00516 0.00225 -0.00008 -0.00089 0.00010 -0.00016 -0.00051 -0.00004 -0.00001 -0.00028 0.00177 0.00020 0.00032 -0.00043 0.00005 -0.00115 -0.00016 -0.00063 0.00002 0.00132 -0.00085 0.00002 0.00017 0.00008 -0.00085 0.00143 -0.00046 0.00336 0.00313 0.00038 0.00015 -0.00067 -0.00155 0.00160 0.00072 0.00522 0.00060 0.00109 0.00400 -0.00062 -0.00013 0.00535 0.00592 -0.00086 -0.00029 -0.00180 -0.00123 -0.01024 -0.01019 -0.00256 -0.00251 -0.00077 -0.00072 0.00286 0.00290 0.00195 0.00199 -0.00182 0.00648 -0.00214 -0.00197 0.00633 -0.00229 -0.00091 0.00033 -0.00113 0.00010 -0.00202 -0.00151 -0.00170 -0.00119 -0.00441 0.00288 0.00058 -0.00460 0.00269 0.00039 -0.00075 -0.00023 -0.00536 -0.00485 0.00231 0.00282 1.82285 1.86465 3.48688 3.35789 1.85090 3.43426 1.86960 3.28140 1.84865 1.84832 1.84890 1.82297 3.49759 1.86872 3.43635 3.30350 1.82374 3.28238 1.85026 1.85150 3.30265 3.43460 1.82293 1.86871 1.82341 1.86787 3.42715 1.84802 1.85181 1.86624 2.23776 1.77885 1.70627 1.70473 1.81666 2.19814 1.86237 2.18767 1.76373 1.49090 1.90371 1.83697 1.76116 1.92828 1.84106 1.81750 1.82791 1.82305 1.71521 1.84251 2.16823 1.89674 1.86300 2.08000 1.95751 1.50366 1.85708 2.09620 1.95510 1.71339 1.84023 1.82361 2.88941 3.00284 3.06387 2.92120 2.98574 3.17223 3.04285 3.09635 3.04059 2.95378 3.06181 3.14098 3.15181 3.10669 3.16713 3.22313 3.29268 3.07894 2.96411 3.22356 3.00862 3.05377 2.20624 -2.25204 -1.67746 0.14744 2.11005 -2.32150 -0.02465 1.82698 1.95753 -0.12332 -2.01755 -2.61285 1.58948 -0.30475 2.72784 -1.65666 0.43564 2.33432 -1.30173 0.59695 -2.16531 2.26073 0.14916 -1.70798 1.66306 -0.19409 2.96566 1.06536 0.96616 -0.93414 -0.83603 3.13079 0.77679 -2.75895 1.20788 -1.14613 1.64473 -0.58269 -2.74968 1.30608 -1.66037 2.19882 0.19645 -2.22755 -1.92428 2.14535 0.20115 2.58774 0.37419 -1.57001 1.56096 -0.20834 -2.61018 1.90371 -0.38664 -2.15593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000011 0.008699 0.001782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.024903e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 613.1366316668 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0262026682 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964619 0.000000 0.986812 1.568178 0.000000 4.569834 5.466480 4.043165 0.000000 5.576093 6.540494 5.353601 2.209003 0.000000 1.840863 2.542826 2.257078 3.903858 4.694902 0.000000 2.742675 3.285116 1.775975 3.188231 4.957587 3.431379 0.000000 2.987119 3.641181 2.140987 2.498961 4.443381 3.110671 0.978094 0.000000 3.860950 4.636630 3.368447 3.101374 3.641583 4.366608 2.813733 3.127892 0.000000 4.575929 5.264358 4.096040 3.927458 4.278923 5.257473 3.507826 3.951201 0.964677 0.000000 2.983802 3.647698 2.139605 2.924430 4.423182 3.671736 0.978441 1.542710 1.850989 2.536733 0.000000 3.348963 4.141788 3.098904 3.443682 3.679775 3.853907 3.101019 3.400130 0.988931 1.567611 2.259215 0.000000 6.003685 6.960558 5.926768 3.108615 0.989405 4.974311 5.755796 5.243267 4.350091 4.949178 5.230772 4.213823 0.000000 6.545350 7.496632 6.468136 3.746797 1.553290 5.690882 6.265062 5.858576 4.453860 4.885574 5.622870 4.331569 0.965090 0.000000 5.074999 5.994947 4.565271 0.979448 1.736119 4.550614 3.673187 3.177731 2.790529 3.474607 3.163851 3.228422 2.723299 3.151573 0.000000 4.570756 5.471649 4.044053 1.544885 2.199493 4.372432 3.188029 2.939678 1.817804 2.506468 2.486521 2.336493 3.114099 3.391948 0.979116 0.000000 2.804212 3.515362 3.102689 3.663494 4.277224 0.978324 3.963900 3.431556 4.730978 5.661407 4.165722 4.269258 4.465571 5.270932 4.347443 4.369746 0.000000 3.148772 3.953275 3.493667 3.564035 3.671917 1.547694 4.308174 3.829483 4.451623 5.345683 4.288313 3.895904 3.719347 4.471731 4.065820 4.067310 0.979802 0.000000 3.864733 4.626382 3.370096 1.817457 3.660999 2.977539 2.813316 1.853529 4.089312 5.013312 3.113654 4.236552 4.345385 5.156758 2.790797 3.102262 2.726027 3.118589 0.000000 4.597131 5.271736 4.117267 2.490988 4.278489 3.596299 3.526928 2.553253 5.013873 5.919322 3.950177 5.198293 4.917083 5.775431 3.457998 3.918099 3.227046 3.730929 0.964659 0.000000 3.354809 4.132169 3.102343 2.331489 3.694994 2.122173 3.101834 2.263688 4.234723 5.196170 3.386056 4.148046 4.204506 5.057076 3.225335 3.442755 1.747488 2.220057 0.988928 1.567932 0.000000 4.217170 5.066316 4.562734 3.951726 3.024814 3.131519 5.228641 4.883845 4.289985 5.013868 4.868448 3.617627 2.719841 3.207081 4.027124 3.951531 2.792375 1.816694 4.300589 5.012988 3.627155 0.000000 4.900827 5.674884 5.362736 4.862531 3.718822 3.778055 6.154252 5.817584 5.161189 5.823906 5.804219 4.433935 3.196268 3.573728 4.908896 4.864330 3.396231 2.440249 5.167074 5.816344 4.437816 0.964918 0.000000 4.826513 5.735461 5.000563 3.502044 2.155277 3.735714 5.345628 4.925475 4.171722 4.870765 4.906125 3.672515 1.736689 2.262283 3.429979 3.497271 3.294695 2.375120 4.191236 4.875767 3.691086 0.988489 1.564229 0.000000 2.806025 3.531453 3.107457 4.377510 4.272155 3.187230 3.970295 4.186444 2.726910 3.223792 3.432270 1.747666 4.479333 4.670145 4.356308 3.673718 3.670154 3.173879 4.743616 5.674879 4.281287 2.789436 3.397909 3.283567 0.000000 1.844645 2.557568 2.264395 4.384636 4.698328 2.513302 3.440323 3.694044 2.978680 3.584873 3.114030 2.120553 4.989054 5.325713 4.562909 3.916331 3.194282 2.943289 4.384775 5.281811 3.872762 3.135348 3.783548 3.735070 0.977946 0.000000 3.145335 3.958104 3.493492 4.074648 3.671895 2.930988 4.311596 4.306946 3.119116 3.735775 3.824313 2.220254 3.734359 3.999390 4.075694 3.575362 3.169441 2.479250 4.462541 5.352592 3.904884 1.813195 2.440930 2.366691 0.980020 1.547927 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5177,-1.2171,.0427;3.4179,-1.5634,.0464;2.5881,-.2328,.0498;-.7898,1.8247,-.7891;-2.6469,.8833,-.0513;1.2269,-1.4871,-1.2418;2.2692,1.5143,.0541;1.6931,1.5465,-.7356;.3068,1.23,2.0504;.316,1.528,2.9678;1.6436,1.5318,.8062;.2888,.2414,2.0725;-3.3236,.1629,-.0955;-3.8276,.2373,.7242;-1.3634,2.0521,-.0285;-.826,1.8167,.7554;.4541,-1.4566,-1.841;-.3092,-1.6743,-1.2667;.405,1.2618,-2.0376;.423,1.5736,-2.9504;.3844,.2738,-2.0743;-1.6313,-1.966,-.0553;-2.1197,-2.7979,-.0772;-2.3077,-1.2452,-.0571;.3698,-1.4872,1.8281;1.1731,-1.5113,1.2708;-.3622,-1.6989,1.2119; 0.8078635 0.6476584 0.5933970 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.54D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.331326034060 -688.331326034 1 6.859685906541e+02 -2.853748952904e+03 8.663287773158e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.91D+01 1.61D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.22D+00 1.61D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.20D-02 1.24D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 2.97D-05 7.71D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 4.56D-08 2.62D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.07D-11 7.69D-07. 5 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.27D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 460 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.802 0.036 101.200 -0.511 -0.135 97.217 93.383 0.199 92.841 -0.786 -0.032 91.165 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4414.700S Fri Sep 30 11:28:25 2022 -19.12849 -19.12821 -19.12760 -19.12739 -19.12218 -19.11526 -19.11428 -19.11411 -19.11310 -1.02803 -1.02015 -1.01720 -1.01660 -1.00922 -1.00129 -0.99798 -0.99434 -0.99048 -0.54356 -0.54121 -0.53982 -0.53641 -0.52819 -0.52495 -0.52446 -0.52209 -0.51970 -0.45169 -0.43729 -0.40966 -0.40852 -0.40314 -0.38751 -0.38601 -0.37923 -0.36182 -0.33032 -0.32933 -0.32683 -0.32582 -0.32298 -0.31884 -0.31844 -0.31663 -0.31415 0.00499 0.04087 0.04943 0.05010 0.07247 0.09020 0.09670 0.10088 0.10649 0.11480 0.12514 0.13603 0.13849 0.14214 0.14869 0.15221 0.15655 0.17253 0.17500 0.18493 0.19462 0.20066 0.20809 0.20957 0.21201 0.21463 0.22517 0.23467 0.24324 0.24569 0.24972 0.25439 0.25842 0.26084 0.26943 0.27212 0.27682 0.28990 0.29192 0.29266 0.29492 0.29873 0.30250 0.31179 0.31663 0.32934 0.36201 0.41976 0.43164 0.44510 0.45317 0.46921 0.48948 0.50343 0.51244 0.52955 0.53620 0.55553 0.56002 0.57069 0.57195 0.57450 0.58469 0.59451 0.59604 0.62024 0.63824 0.64421 0.65339 0.65424 0.67355 0.68170 0.93493 0.93700 0.95073 0.96708 0.98232 0.98591 0.99532 1.01128 1.01511 1.03196 1.03630 1.04131 1.05355 1.05879 1.05959 1.06159 1.06462 1.07393 1.07950 1.08323 1.09596 1.10859 1.11387 1.11900 1.12885 1.14958 1.16092 1.22429 1.23727 1.26740 1.27706 1.28423 1.28712 1.29505 1.31063 1.32449 1.34316 1.34495 1.36554 1.37420 1.38676 1.39652 1.40634 1.41860 1.43782 1.44864 1.45821 1.47331 1.48398 1.50293 1.51723 1.52553 1.53049 1.54154 1.59160 1.60711 1.62026 1.63655 1.64423 1.65434 1.68634 1.69359 1.70063 1.73518 1.74801 1.76601 1.78473 1.78888 1.80085 1.81484 1.82584 1.85376 2.02431 2.04537 2.05536 2.05816 2.06310 2.15613 2.17008 2.25131 2.25248 2.31717 2.34603 2.37029 2.38264 2.38549 2.40355 2.40862 2.42612 2.44954 2.52281 2.54364 2.55421 2.58051 2.60188 2.67347 2.67612 2.70522 2.70895 2.71512 2.75079 2.76779 2.77507 2.77936 2.83147 2.85744 2.85845 2.88518 3.06829 3.07232 3.08270 3.08785 3.09539 3.10588 3.11295 3.11762 3.12687 3.13474 3.13636 3.15155 3.16392 3.16674 3.16871 3.17657 3.20633 3.21466 3.29268 3.31036 3.31426 3.31989 3.32439 3.34037 3.34293 3.37115 3.41369 3.68836 3.69335 3.70422 3.71036 3.72937 3.73708 3.74503 3.74748 3.75779 3.90626 3.91300 3.92049 3.92141 3.92471 3.93964 3.95588 3.95933 3.96487 4.99903 5.00614 5.00988 5.01869 5.02160 5.02711 5.04305 5.04573 5.07284 5.37687 5.39223 5.41134 5.42425 5.45199 5.45511 5.46508 5.52187 5.55067 5.64999 5.65689 5.66395 5.67117 5.67178 5.67643 5.69326 5.77726 5.79302 49.87717 49.90770 49.92334 49.92447 49.92632 49.93082 49.93912 49.95249 49.98019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.776368 0.360418 0.397790 0.377897 0.423023 0.371572 -0.726057 0.369859 -0.772438 0.353543 0.371663 0.403353 -0.754233 0.318833 -0.746755 0.376559 -0.742593 0.390197 -0.778808 0.353818 0.409409 -0.781882 0.347096 0.433226 -0.738898 0.370271 0.389505 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O -0.018160 0.015465 -0.015541 -0.012377 0.007701 0.019176 -0.015581 -0.001560 0.020878 -0.00000 -3.81044724e-02 -8.79200406e-01 7.04631318e-01 1.00801611e+02 3.63915718e-02 1.01199774e+02 -5.10704980e-01 -1.35097094e-01 9.72174564e+01 -18.5066 -14.1023 -0.0012 0.0005 0.0010 13.2008 38.3049 50.6759 54.4854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0879 50.4678 54.4045 65.7544 68.7035 71.0521 79.1838 109.5447 167.5900 169.4504 174.6213 176.7107 187.6529 200.7072 203.2933 207.7418 225.6959 226.7016 234.6359 238.8803 249.9057 255.4902 258.3020 272.8453 276.1716 296.4136 393.8876 399.1507 427.7158 450.9258 499.9239 503.6535 510.2177 543.2537 545.3643 590.3776 642.0152 665.8994 680.3474 696.9224 702.3339 710.5937 752.1165 772.8510 814.9534 821.9327 876.3147 892.9790 1598.8254 1600.0824 1601.0117 1605.7067 1628.5175 1634.0855 1636.7357 1646.6686 1658.4267 3265.7754 3294.2299 3297.6791 3335.4121 3343.8256 3485.9563 3499.5064 3516.0958 3521.3072 3532.0250 3534.6925 3563.7820 3565.6883 3827.6353 3833.6983 3834.1400 3834.4810 3836.6066 5.4999 6.8259 6.8254 6.8270 6.8557 7.0430 6.2045 7.6995 2.5564 2.8294 2.3523 3.1475 4.0832 5.5663 5.0783 4.8889 1.5774 4.4639 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7339,.3624,.2102;3.6779,.5567,.2509;2.2956,1.1489,-.1936;-1.5314,.6596,-1.4029;-2.73,-.6956,-.1354;1.9204,-1.0201,-.6931;1.1391,2.3167,-.8666;.7245,1.7274,-1.5281;-.6315,1.9204,1.2839;-.8835,2.5255,1.9917;.5062,2.3197,-.1204;-.1497,1.1692,1.71;-2.9387,-1.6037,.1971;-3.5044,-1.4683,.9672;-2.2271,.8519,-.7408;-1.7421,1.2647,.0028;1.316,-1.6325,-1.1586;.7055,-1.9504,-.4614;-.0773,.3281,-2.4416;-.1109,.202,-3.3974;.4092,-.448,-2.0687;-.4209,-2.3478,.9075;-.4149,-3.2362,1.284;-1.3632,-2.1434,.6896;.8228,-.2029,2.1855;1.5877,-.0415,1.5979;.3777,-.9857,1.7988; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7339,.3624,.2102;3.6779,.5567,.2509;2.2956,1.1489,-.1936;-1.5314,.6596,-1.4029;-2.73,-.6956,-.1354;1.9204,-1.0201,-.6931;1.1391,2.3167,-.8666;.7245,1.7274,-1.5281;-.6315,1.9204,1.2839;-.8835,2.5255,1.9917;.5062,2.3197,-.1204;-.1497,1.1692,1.71;-2.9387,-1.6037,.1971;-3.5044,-1.4683,.9672;-2.2271,.8519,-.7408;-1.7421,1.2647,.0028;1.316,-1.6325,-1.1586;.7055,-1.9504,-.4614;-.0773,.3281,-2.4416;-.1109,.202,-3.3974;.4092,-.448,-2.0687;-.4209,-2.3478,.9075;-.4149,-3.2362,1.284;-1.3632,-2.1434,.6896;.8228,-.2029,2.1855;1.5877,-.0415,1.5979;.3777,-.9857,1.7988; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF113 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 613.1366316668 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0262026682 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964619 0.000000 0.986812 1.568178 0.000000 4.569834 5.466480 4.043165 0.000000 5.576093 6.540494 5.353601 2.209003 0.000000 1.840863 2.542826 2.257078 3.903858 4.694902 0.000000 2.742675 3.285116 1.775975 3.188231 4.957587 3.431379 0.000000 2.987119 3.641181 2.140987 2.498961 4.443381 3.110671 0.978094 0.000000 3.860950 4.636630 3.368447 3.101374 3.641583 4.366608 2.813733 3.127892 0.000000 4.575929 5.264358 4.096040 3.927458 4.278923 5.257473 3.507826 3.951201 0.964677 0.000000 2.983802 3.647698 2.139605 2.924430 4.423182 3.671736 0.978441 1.542710 1.850989 2.536733 0.000000 3.348963 4.141788 3.098904 3.443682 3.679775 3.853907 3.101019 3.400130 0.988931 1.567611 2.259215 0.000000 6.003685 6.960558 5.926768 3.108615 0.989405 4.974311 5.755796 5.243267 4.350091 4.949178 5.230772 4.213823 0.000000 6.545350 7.496632 6.468136 3.746797 1.553290 5.690882 6.265062 5.858576 4.453860 4.885574 5.622870 4.331569 0.965090 0.000000 5.074999 5.994947 4.565271 0.979448 1.736119 4.550614 3.673187 3.177731 2.790529 3.474607 3.163851 3.228422 2.723299 3.151573 0.000000 4.570756 5.471649 4.044053 1.544885 2.199493 4.372432 3.188029 2.939678 1.817804 2.506468 2.486521 2.336493 3.114099 3.391948 0.979116 0.000000 2.804212 3.515362 3.102689 3.663494 4.277224 0.978324 3.963900 3.431556 4.730978 5.661407 4.165722 4.269258 4.465571 5.270932 4.347443 4.369746 0.000000 3.148772 3.953275 3.493667 3.564035 3.671917 1.547694 4.308174 3.829483 4.451623 5.345683 4.288313 3.895904 3.719347 4.471731 4.065820 4.067310 0.979802 0.000000 3.864733 4.626382 3.370096 1.817457 3.660999 2.977539 2.813316 1.853529 4.089312 5.013312 3.113654 4.236552 4.345385 5.156758 2.790797 3.102262 2.726027 3.118589 0.000000 4.597131 5.271736 4.117267 2.490988 4.278489 3.596299 3.526928 2.553253 5.013873 5.919322 3.950177 5.198293 4.917083 5.775431 3.457998 3.918099 3.227046 3.730929 0.964659 0.000000 3.354809 4.132169 3.102343 2.331489 3.694994 2.122173 3.101834 2.263688 4.234723 5.196170 3.386056 4.148046 4.204506 5.057076 3.225335 3.442755 1.747488 2.220057 0.988928 1.567932 0.000000 4.217170 5.066316 4.562734 3.951726 3.024814 3.131519 5.228641 4.883845 4.289985 5.013868 4.868448 3.617627 2.719841 3.207081 4.027124 3.951531 2.792375 1.816694 4.300589 5.012988 3.627155 0.000000 4.900827 5.674884 5.362736 4.862531 3.718822 3.778055 6.154252 5.817584 5.161189 5.823906 5.804219 4.433935 3.196268 3.573728 4.908896 4.864330 3.396231 2.440249 5.167074 5.816344 4.437816 0.964918 0.000000 4.826513 5.735461 5.000563 3.502044 2.155277 3.735714 5.345628 4.925475 4.171722 4.870765 4.906125 3.672515 1.736689 2.262283 3.429979 3.497271 3.294695 2.375120 4.191236 4.875767 3.691086 0.988489 1.564229 0.000000 2.806025 3.531453 3.107457 4.377510 4.272155 3.187230 3.970295 4.186444 2.726910 3.223792 3.432270 1.747666 4.479333 4.670145 4.356308 3.673718 3.670154 3.173879 4.743616 5.674879 4.281287 2.789436 3.397909 3.283567 0.000000 1.844645 2.557568 2.264395 4.384636 4.698328 2.513302 3.440323 3.694044 2.978680 3.584873 3.114030 2.120553 4.989054 5.325713 4.562909 3.916331 3.194282 2.943289 4.384775 5.281811 3.872762 3.135348 3.783548 3.735070 0.977946 0.000000 3.145335 3.958104 3.493492 4.074648 3.671895 2.930988 4.311596 4.306946 3.119116 3.735775 3.824313 2.220254 3.734359 3.999390 4.075694 3.575362 3.169441 2.479250 4.462541 5.352592 3.904884 1.813195 2.440930 2.366691 0.980020 1.547927 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5177,-1.2171,.0427;3.4179,-1.5634,.0464;2.5881,-.2328,.0498;-.7898,1.8247,-.7891;-2.6469,.8833,-.0513;1.2269,-1.4871,-1.2418;2.2692,1.5143,.0541;1.6931,1.5465,-.7356;.3068,1.23,2.0504;.316,1.528,2.9678;1.6436,1.5318,.8062;.2888,.2414,2.0725;-3.3236,.1629,-.0955;-3.8276,.2373,.7242;-1.3634,2.0521,-.0285;-.826,1.8167,.7554;.4541,-1.4566,-1.841;-.3092,-1.6743,-1.2667;.405,1.2618,-2.0376;.423,1.5736,-2.9504;.3844,.2738,-2.0743;-1.6313,-1.966,-.0553;-2.1197,-2.7979,-.0772;-2.3077,-1.2452,-.0571;.3698,-1.4872,1.8281;1.1731,-1.5113,1.2708;-.3622,-1.6989,1.2119; 0.8078635 0.6476584 0.5933970 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.54D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.331326034043 -688.331326034 1 6.859685811675e+02 -2.853748949832e+03 8.663287837298e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT78.400S Fri Sep 30 11:28:35 2022 -19.12849 -19.12821 -19.12760 -19.12739 -19.12218 -19.11526 -19.11428 -19.11411 -19.11310 -1.02803 -1.02015 -1.01720 -1.01660 -1.00922 -1.00129 -0.99798 -0.99434 -0.99048 -0.54356 -0.54121 -0.53982 -0.53641 -0.52819 -0.52495 -0.52446 -0.52209 -0.51970 -0.45169 -0.43729 -0.40966 -0.40852 -0.40314 -0.38751 -0.38601 -0.37923 -0.36182 -0.33032 -0.32933 -0.32683 -0.32582 -0.32298 -0.31884 -0.31844 -0.31663 -0.31415 0.00499 0.04087 0.04943 0.05010 0.07247 0.09020 0.09670 0.10088 0.10649 0.11480 0.12514 0.13603 0.13849 0.14214 0.14869 0.15221 0.15655 0.17253 0.17500 0.18493 0.19462 0.20066 0.20809 0.20957 0.21201 0.21463 0.22517 0.23467 0.24324 0.24569 0.24972 0.25439 0.25842 0.26084 0.26943 0.27212 0.27682 0.28990 0.29192 0.29266 0.29492 0.29873 0.30250 0.31179 0.31663 0.32934 0.36201 0.41976 0.43164 0.44510 0.45317 0.46921 0.48948 0.50343 0.51244 0.52955 0.53620 0.55553 0.56002 0.57069 0.57195 0.57450 0.58469 0.59451 0.59604 0.62024 0.63824 0.64421 0.65339 0.65424 0.67355 0.68170 0.93493 0.93700 0.95073 0.96708 0.98232 0.98591 0.99532 1.01128 1.01511 1.03196 1.03630 1.04131 1.05355 1.05879 1.05959 1.06159 1.06462 1.07393 1.07950 1.08323 1.09596 1.10859 1.11387 1.11900 1.12885 1.14958 1.16092 1.22429 1.23727 1.26740 1.27706 1.28423 1.28712 1.29505 1.31063 1.32449 1.34316 1.34495 1.36554 1.37420 1.38676 1.39652 1.40634 1.41860 1.43782 1.44864 1.45821 1.47331 1.48398 1.50293 1.51723 1.52553 1.53049 1.54154 1.59160 1.60711 1.62026 1.63655 1.64423 1.65434 1.68634 1.69359 1.70063 1.73518 1.74801 1.76601 1.78473 1.78888 1.80085 1.81484 1.82584 1.85376 2.02431 2.04537 2.05536 2.05816 2.06310 2.15613 2.17008 2.25131 2.25248 2.31717 2.34603 2.37029 2.38264 2.38549 2.40355 2.40862 2.42612 2.44954 2.52281 2.54364 2.55421 2.58051 2.60188 2.67347 2.67612 2.70522 2.70895 2.71512 2.75079 2.76779 2.77507 2.77936 2.83147 2.85744 2.85845 2.88518 3.06829 3.07232 3.08270 3.08785 3.09539 3.10588 3.11295 3.11762 3.12687 3.13474 3.13636 3.15155 3.16392 3.16674 3.16871 3.17657 3.20633 3.21466 3.29268 3.31036 3.31426 3.31989 3.32439 3.34037 3.34293 3.37115 3.41369 3.68836 3.69335 3.70422 3.71036 3.72937 3.73708 3.74503 3.74748 3.75779 3.90626 3.91300 3.92049 3.92141 3.92471 3.93964 3.95588 3.95933 3.96487 4.99903 5.00614 5.00988 5.01869 5.02160 5.02711 5.04305 5.04573 5.07284 5.37687 5.39223 5.41134 5.42425 5.45199 5.45511 5.46508 5.52187 5.55067 5.64999 5.65689 5.66395 5.67117 5.67178 5.67643 5.69326 5.77726 5.79302 49.87717 49.90770 49.92335 49.92447 49.92632 49.93082 49.93912 49.95249 49.98019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.776368 0.360418 0.397790 0.377897 0.423023 0.371572 -0.726057 0.369859 -0.772438 0.353543 0.371663 0.403353 -0.754233 0.318833 -0.746755 0.376559 -0.742593 0.390197 -0.778808 0.353818 0.409410 -0.781882 0.347096 0.433226 -0.738897 0.370271 0.389504 -0.00000 -0.0969 -2.2347 1.7910 2.8655 -55.8048 -66.5800 -55.3914 2.0924 -7.3438 0.5045 3.4539 -7.3213 3.8674 2.0924 -7.3438 0.5045 11.4220 -42.8071 2.7148 -13.2664 -59.2529 29.1525 -0.9334 57.4629 -1.1335 -4.3021 -1042.0760 -859.6650 -542.3071 -84.6241 -117.6648 72.4019 2.5142 -8.5743 -0.3827 -320.2733 -305.9839 -254.2421 5.5104 -0.8815 22.4174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF113 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.331326 RMSD=2.315e-09 Dipole=0.3281888,-0.4001451,1.0015621 Quadrupole=0.334819,-2.8309688,2.4961497,1.9910743,-6.5928104,0.0912967 PG=C01 [X(H18O9)] 0 2.7339418212 0.362366374 0.2101577452 0 3.6779112389 0.5566684472 0.2508838868 0 2.2955599273 1.1488572325 -0.1936393206 0 -1.5313755918 0.6596347541 -1.4029397378 0 -2.7299560178 -0.6955535208 -0.1354374465 0 1.9204036784 -1.020067844 -0.693062992 0 1.1390967133 2.3166666428 -0.8666185522 0 0.7244935204 1.7274335376 -1.528114254 0 -0.6315431723 1.9203909054 1.283938326 0 -0.8835250809 2.5254660212 1.9917455969 0 0.5062124673 2.3196629973 -0.120430819 0 -0.1496599089 1.1692056513 1.7099599102 0 -2.9386775628 -1.6037107414 0.1971406414 0 -3.5044269097 -1.4682789287 0.9671952965 0 -2.2270598837 0.8519232134 -0.7408466546 0 -1.7420563984 1.2647293399 0.0028143528 0 1.3160113011 -1.632501997 -1.1586298812 0 0.7054508675 -1.9504286113 -0.4613850723 0 -0.077293739 0.3280727732 -2.4416220386 0 -0.1109294642 0.202025684 -3.3974187959 0 0.4091562476 -0.4480122135 -2.0687456318 0 -0.4208965802 -2.3478491301 0.9074741917 0 -0.4148563928 -3.2362472314 1.284008743 0 -1.3631616599 -2.1434457692 0.6896072831 0 0.8227926171 -0.2028649344 2.1854549933 0 1.5876968403 -0.041484715 1.597869084 0 0.3776638367 -0.9856867835 1.798816395 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7339,.3624,.2102;3.6779,.5567,.2509;2.2956,1.1489,-.1936;-1.5314,.6596,-1.4029;-2.73,-.6956,-.1354;1.9204,-1.0201,-.6931;1.1391,2.3167,-.8666;.7245,1.7274,-1.5281;-.6315,1.9204,1.2839;-.8835,2.5255,1.9917;.5062,2.3197,-.1204;-.1497,1.1692,1.71;-2.9387,-1.6037,.1971;-3.5044,-1.4683,.9672;-2.2271,.8519,-.7408;-1.7421,1.2647,.0028;1.316,-1.6325,-1.1586;.7055,-1.9504,-.4614;-.0773,.3281,-2.4416;-.1109,.202,-3.3974;.4092,-.448,-2.0687;-.4209,-2.3478,.9075;-.4149,-3.2362,1.284;-1.3632,-2.1434,.6896;.8228,-.2029,2.1855;1.5877,-.0415,1.5979;.3777,-.9857,1.7988; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF113 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 613.1366316668 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0262026682 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964619 0.000000 0.986812 1.568178 0.000000 4.569834 5.466480 4.043165 0.000000 5.576093 6.540494 5.353601 2.209003 0.000000 1.840863 2.542826 2.257078 3.903858 4.694902 0.000000 2.742675 3.285116 1.775975 3.188231 4.957587 3.431379 0.000000 2.987119 3.641181 2.140987 2.498961 4.443381 3.110671 0.978094 0.000000 3.860950 4.636630 3.368447 3.101374 3.641583 4.366608 2.813733 3.127892 0.000000 4.575929 5.264358 4.096040 3.927458 4.278923 5.257473 3.507826 3.951201 0.964677 0.000000 2.983802 3.647698 2.139605 2.924430 4.423182 3.671736 0.978441 1.542710 1.850989 2.536733 0.000000 3.348963 4.141788 3.098904 3.443682 3.679775 3.853907 3.101019 3.400130 0.988931 1.567611 2.259215 0.000000 6.003685 6.960558 5.926768 3.108615 0.989405 4.974311 5.755796 5.243267 4.350091 4.949178 5.230772 4.213823 0.000000 6.545350 7.496632 6.468136 3.746797 1.553290 5.690882 6.265062 5.858576 4.453860 4.885574 5.622870 4.331569 0.965090 0.000000 5.074999 5.994947 4.565271 0.979448 1.736119 4.550614 3.673187 3.177731 2.790529 3.474607 3.163851 3.228422 2.723299 3.151573 0.000000 4.570756 5.471649 4.044053 1.544885 2.199493 4.372432 3.188029 2.939678 1.817804 2.506468 2.486521 2.336493 3.114099 3.391948 0.979116 0.000000 2.804212 3.515362 3.102689 3.663494 4.277224 0.978324 3.963900 3.431556 4.730978 5.661407 4.165722 4.269258 4.465571 5.270932 4.347443 4.369746 0.000000 3.148772 3.953275 3.493667 3.564035 3.671917 1.547694 4.308174 3.829483 4.451623 5.345683 4.288313 3.895904 3.719347 4.471731 4.065820 4.067310 0.979802 0.000000 3.864733 4.626382 3.370096 1.817457 3.660999 2.977539 2.813316 1.853529 4.089312 5.013312 3.113654 4.236552 4.345385 5.156758 2.790797 3.102262 2.726027 3.118589 0.000000 4.597131 5.271736 4.117267 2.490988 4.278489 3.596299 3.526928 2.553253 5.013873 5.919322 3.950177 5.198293 4.917083 5.775431 3.457998 3.918099 3.227046 3.730929 0.964659 0.000000 3.354809 4.132169 3.102343 2.331489 3.694994 2.122173 3.101834 2.263688 4.234723 5.196170 3.386056 4.148046 4.204506 5.057076 3.225335 3.442755 1.747488 2.220057 0.988928 1.567932 0.000000 4.217170 5.066316 4.562734 3.951726 3.024814 3.131519 5.228641 4.883845 4.289985 5.013868 4.868448 3.617627 2.719841 3.207081 4.027124 3.951531 2.792375 1.816694 4.300589 5.012988 3.627155 0.000000 4.900827 5.674884 5.362736 4.862531 3.718822 3.778055 6.154252 5.817584 5.161189 5.823906 5.804219 4.433935 3.196268 3.573728 4.908896 4.864330 3.396231 2.440249 5.167074 5.816344 4.437816 0.964918 0.000000 4.826513 5.735461 5.000563 3.502044 2.155277 3.735714 5.345628 4.925475 4.171722 4.870765 4.906125 3.672515 1.736689 2.262283 3.429979 3.497271 3.294695 2.375120 4.191236 4.875767 3.691086 0.988489 1.564229 0.000000 2.806025 3.531453 3.107457 4.377510 4.272155 3.187230 3.970295 4.186444 2.726910 3.223792 3.432270 1.747666 4.479333 4.670145 4.356308 3.673718 3.670154 3.173879 4.743616 5.674879 4.281287 2.789436 3.397909 3.283567 0.000000 1.844645 2.557568 2.264395 4.384636 4.698328 2.513302 3.440323 3.694044 2.978680 3.584873 3.114030 2.120553 4.989054 5.325713 4.562909 3.916331 3.194282 2.943289 4.384775 5.281811 3.872762 3.135348 3.783548 3.735070 0.977946 0.000000 3.145335 3.958104 3.493492 4.074648 3.671895 2.930988 4.311596 4.306946 3.119116 3.735775 3.824313 2.220254 3.734359 3.999390 4.075694 3.575362 3.169441 2.479250 4.462541 5.352592 3.904884 1.813195 2.440930 2.366691 0.980020 1.547927 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5177,-1.2171,.0427;3.4179,-1.5634,.0464;2.5881,-.2328,.0498;-.7898,1.8247,-.7891;-2.6469,.8833,-.0513;1.2269,-1.4871,-1.2418;2.2692,1.5143,.0541;1.6931,1.5465,-.7356;.3068,1.23,2.0504;.316,1.528,2.9678;1.6436,1.5318,.8062;.2888,.2414,2.0725;-3.3236,.1629,-.0955;-3.8276,.2373,.7242;-1.3634,2.0521,-.0285;-.826,1.8167,.7554;.4541,-1.4566,-1.841;-.3092,-1.6743,-1.2667;.405,1.2618,-2.0376;.423,1.5736,-2.9504;.3844,.2738,-2.0743;-1.6313,-1.966,-.0553;-2.1197,-2.7979,-.0772;-2.3077,-1.2452,-.0571;.3698,-1.4872,1.8281;1.1731,-1.5113,1.2708;-.3622,-1.6989,1.2119; 0.8078635 0.6476584 0.5933970 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.54D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.331326034043 -688.331326034 1 6.859685811675e+02 -2.853748949832e+03 8.663287837298e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8214 158.52 0.0053 0.000 45 46 0.68858 -688.043894156 2 Singlet-A 7.8777 157.39 0.0086 0.000 44 46 0.69044 3 Singlet-A 7.9433 156.09 0.0144 0.000 42 46 -0.40780 43 46 0.55852 4 Singlet-A 7.9648 155.67 0.1136 0.000 41 46 -0.13877 42 46 0.54366 43 46 0.39303 5 Singlet-A 8.0451 154.11 0.1239 0.000 39 46 -0.13310 41 46 0.64076 41 47 -0.12421 42 46 0.13081 6 Singlet-A 8.0794 153.46 0.0015 0.000 38 49 -0.12984 39 46 0.18487 40 46 0.64951 7 Singlet-A 8.1248 152.60 0.0302 0.000 37 47 0.13315 39 46 0.63204 40 46 -0.17806 41 46 0.14146 8 Singlet-A 8.2089 151.04 0.1411 0.000 38 46 0.67396 40 49 -0.14112 9 Singlet-A 8.2361 150.54 0.1629 0.000 37 46 0.66668 39 47 0.16137 10 Singlet-A 8.8803 139.62 0.0170 0.000 36 46 -0.11240 41 46 -0.12626 41 47 -0.22040 42 47 0.12134 43 47 0.10383 45 47 0.58089 45 50 -0.11855 11 Singlet-A 8.9640 138.31 0.0054 0.000 44 47 0.67289 12 Singlet-A 9.0142 137.54 0.0700 0.000 36 46 -0.10917 41 46 -0.10949 41 47 -0.29413 42 47 0.48637 43 47 0.14809 45 47 -0.30115 13 Singlet-A 9.0291 137.32 0.0024 0.000 41 47 -0.15058 42 47 -0.35298 43 47 0.54757 14 Singlet-A 9.0643 136.78 0.0076 0.000 38 49 -0.11823 39 47 0.16175 41 47 -0.31027 42 47 -0.22997 43 47 -0.26952 45 49 0.36531 15 Singlet-A 9.0733 136.65 0.0134 0.000 36 46 -0.28778 37 46 0.11333 37 48 0.10457 38 49 -0.10082 39 47 -0.29915 41 47 0.24302 45 49 0.32139 16 Singlet-A 9.0813 136.53 0.0120 0.000 36 46 0.31527 38 49 -0.10751 39 47 0.22137 40 48 0.10587 41 47 0.22150 42 47 0.18549 42 48 -0.10162 43 47 0.17652 45 47 0.12222 45 49 0.32824 17 Singlet-A 9.0920 136.37 0.0063 0.000 36 46 0.35089 37 47 -0.17623 39 47 -0.32438 39 48 0.13076 41 47 -0.17529 41 48 -0.10067 42 48 -0.13507 44 48 0.16583 45 48 0.17550 45 49 0.12737 18 Singlet-A 9.0945 136.33 0.0225 0.000 36 46 -0.23628 38 46 0.10873 38 48 -0.10721 40 49 0.28400 45 48 0.52402 19 Singlet-A 9.1413 135.63 0.0123 0.000 37 46 0.10249 37 47 0.37736 38 47 -0.16204 39 46 -0.14058 39 47 -0.23973 39 48 -0.18969 40 49 0.14440 41 48 0.13971 41 50 0.10321 44 48 -0.23132 20 Singlet-A 9.1797 135.06 0.0345 0.000 37 47 0.13811 39 48 -0.10255 40 49 -0.18681 42 48 -0.19749 42 49 -0.11118 43 48 0.12342 44 48 0.28750 44 49 0.42105 45 48 0.20349 PT4620.700S Fri Sep 30 11:38:15 2022 -19.12849 -19.12821 -19.12760 -19.12739 -19.12218 -19.11526 -19.11428 -19.11411 -19.11310 -1.02803 -1.02015 -1.01720 -1.01660 -1.00922 -1.00129 -0.99798 -0.99434 -0.99048 -0.54356 -0.54121 -0.53982 -0.53641 -0.52819 -0.52495 -0.52446 -0.52209 -0.51970 -0.45169 -0.43729 -0.40966 -0.40852 -0.40314 -0.38751 -0.38601 -0.37923 -0.36182 -0.33032 -0.32933 -0.32683 -0.32582 -0.32298 -0.31884 -0.31844 -0.31663 -0.31415 0.00499 0.04087 0.04943 0.05010 0.07247 0.09020 0.09670 0.10088 0.10649 0.11480 0.12514 0.13603 0.13849 0.14214 0.14869 0.15221 0.15655 0.17253 0.17500 0.18493 0.19462 0.20066 0.20809 0.20957 0.21201 0.21463 0.22517 0.23467 0.24324 0.24569 0.24972 0.25439 0.25842 0.26084 0.26943 0.27212 0.27682 0.28990 0.29192 0.29266 0.29492 0.29873 0.30250 0.31179 0.31663 0.32934 0.36201 0.41976 0.43164 0.44510 0.45317 0.46921 0.48948 0.50343 0.51244 0.52955 0.53620 0.55553 0.56002 0.57069 0.57195 0.57450 0.58469 0.59451 0.59604 0.62024 0.63824 0.64421 0.65339 0.65424 0.67355 0.68170 0.93493 0.93700 0.95073 0.96708 0.98232 0.98591 0.99532 1.01128 1.01511 1.03196 1.03630 1.04131 1.05355 1.05879 1.05959 1.06159 1.06462 1.07393 1.07950 1.08323 1.09596 1.10859 1.11387 1.11900 1.12885 1.14958 1.16092 1.22429 1.23727 1.26740 1.27706 1.28423 1.28712 1.29505 1.31063 1.32449 1.34316 1.34495 1.36554 1.37420 1.38676 1.39652 1.40634 1.41860 1.43782 1.44864 1.45821 1.47331 1.48398 1.50293 1.51723 1.52553 1.53049 1.54154 1.59160 1.60711 1.62026 1.63655 1.64423 1.65434 1.68634 1.69359 1.70063 1.73518 1.74801 1.76601 1.78473 1.78888 1.80085 1.81484 1.82584 1.85376 2.02431 2.04537 2.05536 2.05816 2.06310 2.15613 2.17008 2.25131 2.25248 2.31717 2.34603 2.37029 2.38264 2.38549 2.40355 2.40862 2.42612 2.44954 2.52281 2.54364 2.55421 2.58051 2.60188 2.67347 2.67612 2.70522 2.70895 2.71512 2.75079 2.76779 2.77507 2.77936 2.83147 2.85744 2.85845 2.88518 3.06829 3.07232 3.08270 3.08785 3.09539 3.10588 3.11295 3.11762 3.12687 3.13474 3.13636 3.15155 3.16392 3.16674 3.16871 3.17657 3.20633 3.21466 3.29268 3.31036 3.31426 3.31989 3.32439 3.34037 3.34293 3.37115 3.41369 3.68836 3.69335 3.70422 3.71036 3.72937 3.73708 3.74503 3.74748 3.75779 3.90626 3.91300 3.92049 3.92141 3.92471 3.93964 3.95588 3.95933 3.96487 4.99903 5.00614 5.00988 5.01869 5.02160 5.02711 5.04305 5.04573 5.07284 5.37687 5.39223 5.41134 5.42425 5.45199 5.45511 5.46508 5.52187 5.55067 5.64999 5.65689 5.66395 5.67117 5.67178 5.67643 5.69326 5.77726 5.79302 49.87717 49.90770 49.92335 49.92447 49.92632 49.93082 49.93912 49.95249 49.98019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.776368 0.360418 0.397790 0.377897 0.423023 0.371572 -0.726057 0.369859 -0.772438 0.353543 0.371663 0.403353 -0.754233 0.318833 -0.746755 0.376559 -0.742593 0.390197 -0.778808 0.353818 0.409410 -0.781882 0.347096 0.433226 -0.738897 0.370271 0.389504 -0.00000 -0.0969 -2.2347 1.7910 2.8655 -55.8048 -66.5800 -55.3914 2.0924 -7.3438 0.5045 3.4539 -7.3213 3.8674 2.0924 -7.3438 0.5045 11.4220 -42.8071 2.7148 -13.2664 -59.2529 29.1525 -0.9334 57.4629 -1.1335 -4.3021 -1042.0760 -859.6650 -542.3071 -84.6241 -117.6648 72.4019 2.5142 -8.5743 -0.3827 -320.2733 -305.9839 -254.2421 5.5104 -0.8815 22.4174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF113 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.331326 RMSD=2.315e-09 PG=C01 [X(H18O9)] 0 2.7339418212 0.362366374 0.2101577452 0 3.6779112389 0.5566684472 0.2508838868 0 2.2955599273 1.1488572325 -0.1936393206 0 -1.5313755918 0.6596347541 -1.4029397378 0 -2.7299560178 -0.6955535208 -0.1354374465 0 1.9204036784 -1.020067844 -0.693062992 0 1.1390967133 2.3166666428 -0.8666185522 0 0.7244935204 1.7274335376 -1.528114254 0 -0.6315431723 1.9203909054 1.283938326 0 -0.8835250809 2.5254660212 1.9917455969 0 0.5062124673 2.3196629973 -0.120430819 0 -0.1496599089 1.1692056513 1.7099599102 0 -2.9386775628 -1.6037107414 0.1971406414 0 -3.5044269097 -1.4682789287 0.9671952965 0 -2.2270598837 0.8519232134 -0.7408466546 0 -1.7420563984 1.2647293399 0.0028143528 0 1.3160113011 -1.632501997 -1.1586298812 0 0.7054508675 -1.9504286113 -0.4613850723 0 -0.077293739 0.3280727732 -2.4416220386 0 -0.1109294642 0.202025684 -3.3974187959 0 0.4091562476 -0.4480122135 -2.0687456318 0 -0.4208965802 -2.3478491301 0.9074741917 0 -0.4148563928 -3.2362472314 1.284008743 0 -1.3631616599 -2.1434457692 0.6896072831 0 0.8227926171 -0.2028649344 2.1854549933 0 1.5876968403 -0.041484715 1.597869084 0 0.3776638367 -0.9856867835 1.798816395 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7339,.3624,.2102;3.6779,.5567,.2509;2.2956,1.1489,-.1936;-1.5314,.6596,-1.4029;-2.73,-.6956,-.1354;1.9204,-1.0201,-.6931;1.1391,2.3167,-.8666;.7245,1.7274,-1.5281;-.6315,1.9204,1.2839;-.8835,2.5255,1.9917;.5062,2.3197,-.1204;-.1497,1.1692,1.71;-2.9387,-1.6037,.1971;-3.5044,-1.4683,.9672;-2.2271,.8519,-.7408;-1.7421,1.2647,.0028;1.316,-1.6325,-1.1586;.7055,-1.9504,-.4614;-.0773,.3281,-2.4416;-.1109,.202,-3.3974;.4092,-.448,-2.0687;-.4209,-2.3478,.9075;-.4149,-3.2362,1.284;-1.3632,-2.1434,.6896;.8228,-.2029,2.1855;1.5877,-.0415,1.5979;.3777,-.9857,1.7988; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF113 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 613.1366316668 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0262026682 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964619 0.000000 0.986812 1.568178 0.000000 4.569834 5.466480 4.043165 0.000000 5.576093 6.540494 5.353601 2.209003 0.000000 1.840863 2.542826 2.257078 3.903858 4.694902 0.000000 2.742675 3.285116 1.775975 3.188231 4.957587 3.431379 0.000000 2.987119 3.641181 2.140987 2.498961 4.443381 3.110671 0.978094 0.000000 3.860950 4.636630 3.368447 3.101374 3.641583 4.366608 2.813733 3.127892 0.000000 4.575929 5.264358 4.096040 3.927458 4.278923 5.257473 3.507826 3.951201 0.964677 0.000000 2.983802 3.647698 2.139605 2.924430 4.423182 3.671736 0.978441 1.542710 1.850989 2.536733 0.000000 3.348963 4.141788 3.098904 3.443682 3.679775 3.853907 3.101019 3.400130 0.988931 1.567611 2.259215 0.000000 6.003685 6.960558 5.926768 3.108615 0.989405 4.974311 5.755796 5.243267 4.350091 4.949178 5.230772 4.213823 0.000000 6.545350 7.496632 6.468136 3.746797 1.553290 5.690882 6.265062 5.858576 4.453860 4.885574 5.622870 4.331569 0.965090 0.000000 5.074999 5.994947 4.565271 0.979448 1.736119 4.550614 3.673187 3.177731 2.790529 3.474607 3.163851 3.228422 2.723299 3.151573 0.000000 4.570756 5.471649 4.044053 1.544885 2.199493 4.372432 3.188029 2.939678 1.817804 2.506468 2.486521 2.336493 3.114099 3.391948 0.979116 0.000000 2.804212 3.515362 3.102689 3.663494 4.277224 0.978324 3.963900 3.431556 4.730978 5.661407 4.165722 4.269258 4.465571 5.270932 4.347443 4.369746 0.000000 3.148772 3.953275 3.493667 3.564035 3.671917 1.547694 4.308174 3.829483 4.451623 5.345683 4.288313 3.895904 3.719347 4.471731 4.065820 4.067310 0.979802 0.000000 3.864733 4.626382 3.370096 1.817457 3.660999 2.977539 2.813316 1.853529 4.089312 5.013312 3.113654 4.236552 4.345385 5.156758 2.790797 3.102262 2.726027 3.118589 0.000000 4.597131 5.271736 4.117267 2.490988 4.278489 3.596299 3.526928 2.553253 5.013873 5.919322 3.950177 5.198293 4.917083 5.775431 3.457998 3.918099 3.227046 3.730929 0.964659 0.000000 3.354809 4.132169 3.102343 2.331489 3.694994 2.122173 3.101834 2.263688 4.234723 5.196170 3.386056 4.148046 4.204506 5.057076 3.225335 3.442755 1.747488 2.220057 0.988928 1.567932 0.000000 4.217170 5.066316 4.562734 3.951726 3.024814 3.131519 5.228641 4.883845 4.289985 5.013868 4.868448 3.617627 2.719841 3.207081 4.027124 3.951531 2.792375 1.816694 4.300589 5.012988 3.627155 0.000000 4.900827 5.674884 5.362736 4.862531 3.718822 3.778055 6.154252 5.817584 5.161189 5.823906 5.804219 4.433935 3.196268 3.573728 4.908896 4.864330 3.396231 2.440249 5.167074 5.816344 4.437816 0.964918 0.000000 4.826513 5.735461 5.000563 3.502044 2.155277 3.735714 5.345628 4.925475 4.171722 4.870765 4.906125 3.672515 1.736689 2.262283 3.429979 3.497271 3.294695 2.375120 4.191236 4.875767 3.691086 0.988489 1.564229 0.000000 2.806025 3.531453 3.107457 4.377510 4.272155 3.187230 3.970295 4.186444 2.726910 3.223792 3.432270 1.747666 4.479333 4.670145 4.356308 3.673718 3.670154 3.173879 4.743616 5.674879 4.281287 2.789436 3.397909 3.283567 0.000000 1.844645 2.557568 2.264395 4.384636 4.698328 2.513302 3.440323 3.694044 2.978680 3.584873 3.114030 2.120553 4.989054 5.325713 4.562909 3.916331 3.194282 2.943289 4.384775 5.281811 3.872762 3.135348 3.783548 3.735070 0.977946 0.000000 3.145335 3.958104 3.493492 4.074648 3.671895 2.930988 4.311596 4.306946 3.119116 3.735775 3.824313 2.220254 3.734359 3.999390 4.075694 3.575362 3.169441 2.479250 4.462541 5.352592 3.904884 1.813195 2.440930 2.366691 0.980020 1.547927 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5177,-1.2171,.0427;3.4179,-1.5634,.0464;2.5881,-.2328,.0498;-.7898,1.8247,-.7891;-2.6469,.8833,-.0513;1.2269,-1.4871,-1.2418;2.2692,1.5143,.0541;1.6931,1.5465,-.7356;.3068,1.23,2.0504;.316,1.528,2.9678;1.6436,1.5318,.8062;.2888,.2414,2.0725;-3.3236,.1629,-.0955;-3.8276,.2373,.7242;-1.3634,2.0521,-.0285;-.826,1.8167,.7554;.4541,-1.4566,-1.841;-.3092,-1.6743,-1.2667;.405,1.2618,-2.0376;.423,1.5736,-2.9504;.3844,.2738,-2.0743;-1.6313,-1.966,-.0553;-2.1197,-2.7979,-.0772;-2.3077,-1.2452,-.0571;.3698,-1.4872,1.8281;1.1731,-1.5113,1.2708;-.3622,-1.6989,1.2119; 0.8078635 0.6476584 0.5933970 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 1.43D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 561 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.338432302619 -688.355026478604 -0.016594175984 -688.355093543922 -0.000067065319 -688.355105239609 -0.000011695687 -688.355111766018 -0.000006526409 -688.355111817681 -0.000000051662 -688.355111834514 -0.000000016833 -688.355111834833 -0.000000000319 -688.355111835 8 6.859083156251e+02 -2.853938455274e+03 8.665547689134e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1159S Fri Sep 30 11:40:41 2022 -19.12815 -19.12791 -19.12729 -19.12709 -19.12198 -19.11520 -19.11425 -19.11409 -19.11307 -1.02713 -1.01927 -1.01633 -1.01573 -1.00824 -1.00027 -0.99701 -0.99335 -0.98949 -0.54250 -0.54017 -0.53884 -0.53537 -0.52711 -0.52400 -0.52346 -0.52109 -0.51869 -0.45180 -0.43734 -0.40963 -0.40856 -0.40318 -0.38769 -0.38616 -0.37934 -0.36211 -0.33060 -0.32957 -0.32707 -0.32609 -0.32321 -0.31913 -0.31871 -0.31689 -0.31445 0.00398 0.03911 0.04771 0.04801 0.07052 0.08875 0.09511 0.09982 0.10570 0.11359 0.12411 0.13498 0.13760 0.13977 0.14726 0.15079 0.15485 0.17081 0.17324 0.18250 0.19190 0.19749 0.20525 0.20598 0.21020 0.21190 0.21990 0.23056 0.23898 0.24141 0.24428 0.24937 0.25677 0.25854 0.26647 0.27094 0.27395 0.28637 0.28690 0.28825 0.29097 0.29600 0.29903 0.30572 0.30955 0.31767 0.34942 0.39501 0.40095 0.41972 0.43558 0.45501 0.46858 0.48284 0.49077 0.49673 0.50914 0.51204 0.51549 0.52590 0.52874 0.53190 0.54840 0.55136 0.55525 0.55739 0.56464 0.57753 0.58380 0.59156 0.60374 0.61893 0.63091 0.64200 0.65855 0.67113 0.68561 0.69154 0.69450 0.70482 0.70746 0.72156 0.74169 0.74401 0.75455 0.79132 0.79764 0.80480 0.82372 0.83040 0.83586 0.84179 0.85570 0.85732 0.86031 0.86318 0.87300 0.88355 0.89001 0.89232 0.89644 0.90951 0.91436 0.92278 0.92502 0.93369 0.94002 0.94963 0.95617 0.96183 0.98174 0.98397 0.99138 1.00758 1.01445 1.01806 1.03167 1.03599 1.03839 1.04590 1.05417 1.05508 1.07056 1.07352 1.07772 1.08913 1.09278 1.09764 1.11071 1.12131 1.12750 1.13313 1.14694 1.16107 1.16696 1.17908 1.17987 1.18462 1.19958 1.20500 1.22111 1.23307 1.23709 1.24304 1.25923 1.28048 1.28476 1.29733 1.30311 1.33077 1.33855 1.35341 1.35886 1.37184 1.39288 1.39464 1.40077 1.40757 1.41871 1.42688 1.43383 1.48265 1.48642 1.49229 1.50590 1.51001 1.52677 1.53651 1.54100 1.55148 1.56183 1.57644 1.57773 1.59843 1.60635 1.61396 1.63791 1.69067 1.70065 1.71448 1.72582 1.76180 1.77221 1.80082 1.80664 1.82990 1.86888 1.87376 1.94829 1.95744 2.02746 2.05091 2.07234 2.07710 2.09406 2.10061 2.12734 2.14231 2.22592 2.23622 2.25368 2.25660 2.28253 2.31424 2.34223 2.37421 2.38489 2.68957 2.70593 2.71620 2.73659 2.74236 2.74585 2.77332 2.78842 2.80893 2.82799 2.83271 2.86876 2.88614 2.89364 2.93401 2.98875 3.00800 3.04965 3.06689 3.11766 3.16068 3.16744 3.18563 3.19316 3.21713 3.22519 3.23089 3.23475 3.26218 3.27374 3.28402 3.30946 3.33407 3.33977 3.34841 3.35316 3.36703 3.38680 3.40063 3.41633 3.42154 3.42506 3.42765 3.43410 3.44177 3.46100 3.46713 3.47158 3.48287 3.48659 3.49316 3.49439 3.50103 3.51389 3.51783 3.53008 3.53634 3.54014 3.58328 3.59142 3.60439 3.62179 3.63950 3.81711 3.83165 3.83804 3.84367 3.87863 3.88059 3.92791 3.99975 4.00536 4.01422 4.02603 4.02899 4.03725 4.04452 4.12411 4.12665 4.14848 4.16143 4.17527 4.18494 4.19406 4.19904 4.20592 4.21505 4.24778 4.28902 4.29903 4.31278 4.33033 4.34255 4.35963 4.37804 4.38423 4.39831 4.40844 4.43688 4.63738 4.64371 4.64701 4.65239 4.66036 4.68960 4.69341 4.80178 4.81616 4.82155 4.83718 4.85729 4.87678 4.88082 4.89897 4.91335 4.92142 4.92384 5.04343 5.04987 5.05193 5.05578 5.05698 5.14632 5.15674 5.16117 5.16570 5.18526 5.19598 5.21540 5.22148 5.22262 5.25984 5.27021 5.27869 5.29028 5.29237 5.31087 5.31611 5.31917 5.33282 5.33599 5.34799 5.35684 5.37127 5.37373 5.39161 5.39615 5.40402 5.41297 5.42262 5.43300 5.43609 5.45049 5.45812 5.46050 5.47423 5.48609 5.48672 5.52230 5.53367 5.53648 5.56158 5.56560 5.57613 5.58165 5.58880 5.59212 5.59504 5.60297 5.61240 5.62532 5.64511 5.64645 5.68558 5.70357 5.72359 5.73031 5.74896 5.76892 5.78028 5.80817 5.82601 5.84559 5.85076 5.86322 5.88402 5.93132 5.95770 5.97036 6.92993 6.95357 6.95891 6.96407 6.98783 7.00472 7.01242 7.01751 7.02201 7.02632 7.03382 7.05859 7.06355 7.07749 7.11662 7.11921 7.12557 7.18958 14.36436 14.37298 14.37732 14.37980 14.38449 14.38727 14.39660 14.39851 14.39939 14.40032 14.40845 14.41253 14.41626 14.42705 14.43297 14.44372 14.45243 14.45718 14.45903 14.46316 14.47338 14.48109 14.48472 14.48913 14.50476 14.51388 14.52447 14.66752 14.67249 14.67987 14.68204 14.68352 14.69502 14.70010 14.70683 14.71620 15.05801 15.05895 15.06013 15.06508 15.06908 15.07849 15.08331 15.08575 15.08826 50.01908 50.02320 50.03191 50.03623 50.04397 50.07357 50.08976 50.09079 50.10695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.745259 0.322627 0.439979 0.422041 0.513133 0.401614 -0.811450 0.395554 -0.761185 0.316024 0.401158 0.458824 -0.827632 0.297051 -0.857268 0.420945 -0.842370 0.433127 -0.767552 0.316789 0.465902 -0.767104 0.298312 0.483394 -0.836199 0.396705 0.432838 -0.00000 -0.1012 -2.1616 1.6989 2.7511 -55.1104 -65.7369 -54.7201 2.1066 -7.0094 0.4932 3.4120 -7.2144 3.8023 2.1066 -7.0094 0.4932 11.3065 -41.4566 2.6106 -12.9804 -57.7488 27.9713 -0.8937 55.9948 -1.1407 -4.1920 -1031.2589 -853.4736 -536.0808 -80.9277 -113.0262 70.5608 2.3815 -8.3872 -0.3679 -316.1134 -304.9120 -250.2696 5.4860 -0.7145 21.8772 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF113 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3551118 RMSD=7.246e-09 Dipole=0.3164984,-0.3939168,0.9571847 Quadrupole=0.2710413,-2.6955208,2.4244795,2.0276759,-6.3719835,0.1454137 PG=C01 [X(H18O9)] 0 2.7339418212 0.362366374 0.2101577452 0 3.6779112389 0.5566684472 0.2508838868 0 2.2955599273 1.1488572325 -0.1936393206 0 -1.5313755918 0.6596347541 -1.4029397378 0 -2.7299560178 -0.6955535208 -0.1354374465 0 1.9204036784 -1.020067844 -0.693062992 0 1.1390967133 2.3166666428 -0.8666185522 0 0.7244935204 1.7274335376 -1.528114254 0 -0.6315431723 1.9203909054 1.283938326 0 -0.8835250809 2.5254660212 1.9917455969 0 0.5062124673 2.3196629973 -0.120430819 0 -0.1496599089 1.1692056513 1.7099599102 0 -2.9386775628 -1.6037107414 0.1971406414 0 -3.5044269097 -1.4682789287 0.9671952965 0 -2.2270598837 0.8519232134 -0.7408466546 0 -1.7420563984 1.2647293399 0.0028143528 0 1.3160113011 -1.632501997 -1.1586298812 0 0.7054508675 -1.9504286113 -0.4613850723 0 -0.077293739 0.3280727732 -2.4416220386 0 -0.1109294642 0.202025684 -3.3974187959 0 0.4091562476 -0.4480122135 -2.0687456318 0 -0.4208965802 -2.3478491301 0.9074741917 0 -0.4148563928 -3.2362472314 1.284008743 0 -1.3631616599 -2.1434457692 0.6896072831 0 0.8227926171 -0.2028649344 2.1854549933 0 1.5876968403 -0.041484715 1.597869084 0 0.3776638367 -0.9856867835 1.798816395