Gaussian 16 GINC-CIBELES2-195 LAMSABHI Optimization basicity/ CONF2 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3722,-1.325,-.5377;-2.6018,-.4155,-.2549;-3.1941,-1.7832,-.7307;2.1224,1.1832,.6256;1.0171,-2.0951,.0431;-1.1842,-1.9237,.5612;-2.4606,1.2746,.3028;-1.8278,1.707,-.3021;1.3203,1.8073,.8064;.6573,1.3312,1.4633;-3.2172,1.8601,.3904;.8101,1.9645,-.0447;1.6832,-1.9127,-.6536;2.0572,-2.7573,-.9187;3.1271,.1382,.388;2.7731,-.6682,-.041;-.3872,-2.0281,1.1305;-.5548,-2.7622,1.728;-.3613,.6048,2.1912;-1.2308,.8976,1.8775;-.3209,-.3505,2.0017;-.147,-.4077,-2.2824;.5719,-.9526,-1.923;-.9634,-.8597,-2.0309;-.2466,1.9473,-1.2623;-.1747,2.643,-1.9227;-.1771,1.0609,-1.7399;3.994,.3343,.0259; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228747/Gau-336.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228747/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 25 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9797 0.9606 1.7255 1.7853 1.0323 1.469 0.981 1.7774 0.985 0.9763 0.9607 1.8655 1.0478 1.0047 1.4474 1.6122 0.961 1.764 0.9796 0.9596 0.9612 1.8914 0.9696 0.9747 0.971 0.9665 1.5659 0.962 1.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 1 13 1 2 2 8 7 4 4 10 5 5 14 4 4 16 13 5 5 5 6 6 18 10 10 20 17 23 23 24 8 8 8 12 12 26 1 1 1 2 5 6 7 7 7 8 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 25 25 25 3 6 6 7 17 17 8 11 11 25 10 12 12 14 16 16 16 28 28 15 6 18 21 18 21 21 20 21 21 19 24 27 27 12 26 27 26 27 27 107.4748 107.4342 123.4764 161.8829 164.568 164.1474 106.0798 122.8966 107.2779 157.7131 109.0698 109.9242 106.3109 107.2536 107.7029 118.3885 114.1574 122.2412 109.2379 162.9586 106.8379 119.2856 106.7117 107.4094 101.5722 113.402 108.4692 111.4048 105.6786 163.1977 105.4698 114.349 109.4068 99.685 120.6559 100.8849 117.5051 108.7637 107.7588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 9 9 9 22 9 9 9 22 4 10 12 27 4 10 12 27 15 19 25 25 15 19 25 25 1 5 5 2 1 5 5 2 -1 -1 -1 -1 -2 -2 -2 -2 172.426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1221 170.6821 172.7581 183.1535 187.2191 169.664 175.3994 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 3 6 2 3 1 1 10 10 12 12 17 17 13 13 13 1 1 1 2 11 7 7 7 4 4 12 12 4 4 4 10 10 10 5 14 4 28 5 6 18 10 20 23 23 23 24 24 24 1 1 1 1 2 2 9 9 9 9 5 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 15 15 17 17 17 19 19 22 22 22 22 22 22 2 2 6 6 7 7 15 15 15 15 13 13 17 17 17 17 17 17 8 8 25 25 25 19 19 19 19 25 25 25 25 25 25 16 16 16 16 21 21 21 21 21 25 25 25 25 25 25 7 7 17 17 8 11 16 28 16 28 14 16 6 18 21 5 18 21 25 25 12 26 27 20 21 20 21 8 26 27 8 26 27 15 15 13 13 19 19 19 17 17 8 12 26 8 12 26 179.8499 45.0213 -50.1303 -175.934 52.2664 175.9484 62.0201 -162.6168 -51.6866 83.6764 -151.5651 79.9921 51.0588 172.9386 -56.982 -64.844 166.0687 46.7878 -51.2548 175.7757 -58.7384 171.0379 52.6762 -143.6982 -29.8933 -27.4868 86.3181 133.3171 -94.6452 30.221 19.1336 151.1713 -83.9625 -43.3091 -165.0723 -16.9211 -157.7983 71.7643 -39.9631 -154.886 -65.593 52.0163 -110.386 -8.127 122.203 5.4584 107.7173 -121.9527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 635.6119707158 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.30D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 31 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00158 0.00421 0.00503 0.00589 0.00624 0.00691 0.00735 0.00854 0.00947 0.01216 0.01561 0.02144 0.02214 0.02498 0.02900 0.03045 0.03143 0.03238 0.03381 0.03818 0.04186 0.04678 0.04874 0.05202 0.05718 0.05891 0.06173 0.06256 0.06774 0.06796 0.06875 0.07029 0.07419 0.07636 0.08067 0.08818 0.09438 0.09594 0.10303 0.10955 0.11316 0.12537 0.12649 0.12762 0.13540 0.13846 0.14310 0.14847 0.15691 0.16886 0.18197 0.18425 0.18933 0.19891 0.21190 0.23045 0.37126 0.40491 0.43915 0.46283 0.47523 0.49753 0.50078 0.50571 0.50818 0.51456 0.53515 0.53680 0.54676 0.55086 0.55217 0.55253 0.55380 0.55685 0.56916 0.62934 1.45673 -6.68551876e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 1.85340 1.82180 3.39677 3.46028 1.93228 2.85978 1.85334 3.45496 1.85794 1.85220 1.82239 3.53580 1.97695 1.89531 2.76540 3.11317 1.82204 3.38783 1.85174 1.81828 1.82279 3.53581 1.84217 1.84652 1.83818 1.83665 3.04857 1.82270 1.89781 1.87522 1.94151 2.16168 2.77383 2.81417 2.78972 1.91039 2.13932 1.87343 2.71122 1.90586 1.90569 1.84858 1.87185 2.01312 2.08740 2.03948 2.20355 1.91311 2.80632 1.90342 2.10288 1.79208 1.87198 1.74089 2.01764 1.89602 2.01130 1.85133 2.86310 1.84747 2.10897 1.96002 1.75733 2.13275 1.73115 2.08857 1.81234 1.88762 2.99824 3.10912 2.91338 2.95997 3.12280 3.27753 2.94654 3.00135 -2.98315 0.88325 -0.91080 3.09663 0.94266 -3.12524 0.67542 -1.88528 -1.29172 2.43075 -2.57825 1.33132 0.89646 3.07082 -0.93868 -1.13791 2.84113 0.73228 -0.95005 2.97500 -0.98086 2.93626 0.87073 -2.42401 -0.38639 -0.40482 1.63280 2.35088 -1.53051 0.59650 0.37929 2.78108 -1.37510 -1.18644 2.82311 0.35860 3.01396 1.35664 -0.60203 -2.60194 -1.29161 0.80676 -2.01866 -0.24823 2.02455 0.10835 1.87878 -2.13163 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00018 -0.00013 -0.00001 0.00007 0.00001 -0.00026 0.00001 -0.00000 -0.00000 -0.00005 -0.00002 -0.00001 0.00006 0.00010 -0.00000 -0.00005 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00006 -0.00005 -0.00003 0.00002 -0.00007 0.00011 0.00011 -0.00000 -0.00003 0.00006 -0.00003 0.00001 0.00001 0.00015 -0.00009 -0.00023 -0.00005 -0.00017 0.00006 0.00006 -0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00004 -0.00003 0.00003 -0.00004 -0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00004 -0.00008 -0.00002 0.00001 0.00001 -0.00007 0.00000 -0.00014 0.00004 0.00003 0.00007 0.00023 0.00025 -0.00012 -0.00014 -0.00018 0.00003 -0.00061 0.00033 -0.00064 0.00030 -0.00029 -0.00031 0.00023 0.00028 0.00020 0.00005 0.00002 0.00005 0.00008 -0.00015 -0.00002 -0.00013 -0.00010 0.00016 0.00014 0.00015 0.00014 0.00002 0.00014 0.00005 -0.00003 0.00008 -0.00001 -0.00108 -0.00118 0.00158 0.00078 0.00017 0.00011 0.00011 -0.00019 -0.00024 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00014 -0.00003 -0.00005 0.00021 0.00002 -0.00021 0.00002 0.00002 0.00001 -0.00018 0.00007 0.00002 -0.00008 -0.00007 0.00000 0.00020 -0.00001 0.00001 0.00001 0.00023 0.00002 -0.00001 -0.00001 0.00001 0.00008 0.00001 0.00002 0.00002 -0.00006 -0.00008 -0.00005 0.00003 -0.00007 0.00010 0.00010 -0.00003 -0.00005 -0.00005 -0.00002 -0.00001 0.00003 -0.00019 0.00002 0.00009 0.00029 -0.00000 0.00006 0.00001 -0.00014 0.00017 0.00001 0.00012 -0.00012 -0.00008 -0.00005 -0.00008 -0.00010 -0.00001 -0.00013 -0.00018 0.00009 -0.00003 -0.00002 0.00000 0.00004 -0.00008 -0.00009 -0.00003 0.00015 0.00008 0.00011 0.00002 -0.00010 0.00012 -0.00006 0.00010 -0.00024 -0.00010 -0.00010 0.00005 0.00033 -0.00040 0.00040 -0.00033 -0.00039 -0.00027 0.00047 0.00038 0.00027 0.00006 0.00023 0.00030 0.00004 -0.00015 -0.00006 -0.00014 -0.00000 0.00011 -0.00008 0.00006 -0.00013 -0.00008 -0.00007 -0.00009 -0.00005 -0.00003 -0.00005 -0.00003 0.00012 -0.00020 0.00055 -0.00001 -0.00010 -0.00014 -0.00001 -0.00020 0.00004 0.00015 0.00013 -0.00020 -0.00009 -0.00011 0.00001 0.00000 -0.00032 -0.00016 -0.00006 0.00028 0.00003 -0.00047 0.00003 0.00002 0.00001 -0.00023 0.00005 0.00000 -0.00003 0.00004 -0.00000 0.00015 -0.00000 0.00001 0.00000 0.00024 0.00002 -0.00001 -0.00001 0.00000 0.00010 0.00001 0.00001 0.00002 0.00000 -0.00014 -0.00008 0.00005 -0.00014 0.00021 0.00021 -0.00004 -0.00008 0.00002 -0.00005 0.00000 0.00004 -0.00004 -0.00007 -0.00014 0.00024 -0.00017 0.00012 0.00006 -0.00015 0.00015 0.00002 0.00013 -0.00016 -0.00012 -0.00008 -0.00005 -0.00014 -0.00001 -0.00016 -0.00018 0.00011 -0.00001 -0.00004 0.00004 -0.00004 -0.00010 -0.00008 -0.00001 0.00009 0.00009 -0.00004 0.00006 -0.00007 0.00019 0.00018 0.00035 -0.00036 -0.00025 -0.00028 0.00008 -0.00027 -0.00007 -0.00024 -0.00003 -0.00069 -0.00059 0.00070 0.00067 0.00047 0.00012 0.00025 0.00035 0.00012 -0.00030 -0.00008 -0.00027 -0.00010 0.00027 0.00007 0.00021 0.00001 -0.00006 0.00007 -0.00004 -0.00008 0.00005 -0.00006 -0.00111 -0.00106 0.00138 0.00133 0.00016 0.00001 -0.00003 -0.00020 -0.00043 0.00004 0.00017 0.00014 -0.00021 -0.00008 -0.00011 1.85341 1.82181 3.39645 3.46012 1.93222 2.86006 1.85337 3.45449 1.85797 1.85221 1.82240 3.53558 1.97700 1.89532 2.76537 3.11321 1.82204 3.38799 1.85174 1.81829 1.82280 3.53605 1.84219 1.84651 1.83817 1.83666 3.04868 1.82271 1.89783 1.87525 1.94152 2.16154 2.77375 2.81422 2.78958 1.91060 2.13953 1.87339 2.71113 1.90588 1.90564 1.84859 1.87189 2.01308 2.08733 2.03934 2.20379 1.91294 2.80644 1.90348 2.10273 1.79223 1.87201 1.74102 2.01749 1.89590 2.01122 1.85128 2.86296 1.84747 2.10881 1.95984 1.75745 2.13274 1.73111 2.08861 1.81231 1.88752 2.99817 3.10910 2.91346 2.96006 3.12276 3.27759 2.94646 3.00154 -2.98297 0.88360 -0.91116 3.09639 0.94238 -3.12515 0.67515 -1.88535 -1.29196 2.43072 -2.57894 1.33073 0.89716 3.07149 -0.93821 -1.13779 2.84138 0.73263 -0.94992 2.97470 -0.98094 2.93599 0.87063 -2.42374 -0.38633 -0.40461 1.63281 2.35082 -1.53044 0.59646 0.37921 2.78113 -1.37515 -1.18755 2.82205 0.35998 3.01529 1.35679 -0.60202 -2.60198 -1.29181 0.80632 -2.01862 -0.24806 2.02469 0.10815 1.87870 -2.13173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000007 0.000519 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.342824e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 25 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9808 0.9641 1.7975 1.8311 1.0225 1.5133 0.9807 1.8283 0.9832 0.9801 0.9644 1.8711 1.0462 1.003 1.4634 1.6474 0.9642 1.7928 0.9799 0.9622 0.9646 1.8711 0.9748 0.9771 0.9727 0.9719 1.6132 0.9645 1.0043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 1 13 1 2 2 8 7 4 4 10 5 5 14 4 4 16 13 5 5 5 6 6 18 10 10 20 17 23 23 24 8 8 8 12 12 26 1 1 1 2 5 6 7 7 7 8 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 25 25 25 3 6 6 7 17 17 8 11 11 25 10 12 12 14 16 16 16 28 28 15 6 18 21 18 21 21 20 21 21 19 24 27 27 12 26 27 26 27 27 107.4424 111.2406 123.855 158.9287 161.2402 159.8391 109.457 122.5737 107.3396 155.3413 109.1978 109.1878 105.9161 107.2489 115.343 119.5994 116.8538 126.2541 109.6132 160.7905 109.0577 120.486 102.6787 107.2567 99.7456 115.6023 108.6338 115.2388 106.0735 164.0435 105.8525 120.835 112.3008 100.6878 122.1973 99.1877 119.6661 103.8397 108.1525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 9 9 9 22 9 9 9 4 10 12 27 4 10 12 15 19 25 25 15 19 25 1 5 5 2 1 5 5 -1 -1 -1 -1 -2 -2 -2 171.7867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1393 166.9241 169.5938 178.9232 187.7887 168.824 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 3 6 2 3 1 1 10 10 12 12 17 17 13 13 13 1 1 1 2 11 7 7 7 4 4 12 12 4 4 4 10 10 10 5 14 4 28 5 6 18 10 20 23 23 23 24 24 1 1 1 1 2 2 9 9 9 9 5 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 15 15 17 17 17 19 19 22 22 22 22 22 2 2 6 6 7 7 15 15 15 15 13 13 17 17 17 17 17 17 8 8 25 25 25 19 19 19 19 25 25 25 25 25 25 16 16 16 16 21 21 21 21 21 25 25 25 25 25 7 7 17 17 8 11 16 28 16 28 14 16 6 18 21 5 18 21 25 25 12 26 27 20 21 20 21 8 26 27 8 26 27 15 15 13 13 19 19 19 17 17 8 12 26 8 12 -170.9219 50.6064 -52.185 177.4241 54.0106 -179.063 38.6989 -108.0188 -74.0104 139.2719 -147.7229 76.2788 51.3636 175.9452 -53.7826 -65.1976 162.7849 41.9566 -54.4337 170.4551 -56.1991 168.2352 49.8893 -138.8855 -22.1387 -23.1943 93.5526 134.6955 -87.6917 34.1768 21.7316 159.3444 -78.7871 -67.9779 161.7524 20.5465 172.6871 77.7295 -34.494 -149.0805 -74.0037 46.2237 -115.6607 -14.2227 115.998 6.2081 107.6461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0272821304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3722,-1.325,-.5377;-2.6018,-.4155,-.2549;-3.1941,-1.7832,-.7307;2.1224,1.1832,.6256;1.0171,-2.0952,.0431;-1.1842,-1.9237,.5612;-2.4606,1.2746,.3028;-1.8278,1.707,-.3021;1.3203,1.8073,.8064;.6573,1.3312,1.4633;-3.2172,1.8601,.3904;.8101,1.9645,-.0448;1.6832,-1.9127,-.6536;2.0572,-2.7573,-.9187;3.1272,.1382,.3879;2.7731,-.6682,-.041;-.3872,-2.0281,1.1305;-.5548,-2.7622,1.728;-.3613,.6048,2.1912;-1.2307,.8976,1.8775;-.3209,-.3505,2.0017;-.147,-.4077,-2.2824;.5719,-.9526,-1.923;-.9634,-.8597,-2.0309;-.2466,1.9473,-1.2622;-.1748,2.643,-1.9227;-.1771,1.0609,-1.7399;3.994,.3343,.0259; 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0.8256183 0.6896819 0.5719020 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -6.63840771e-01 8.42331053e-01 4.21876854e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.004021048 0.000375472 -0.001494032 -0.001764175 0.001913277 0.000862183 -0.002738520 -0.001769793 -0.000949445 -0.001822895 0.001621257 0.000374546 -0.001469499 -0.001514990 0.001714660 -0.001927916 -0.000838844 -0.000676915 0.002333661 -0.002971812 0.001921668 0.001800069 0.002242051 -0.002011532 0.000622824 0.001063571 0.000619275 0.001434184 0.000759550 -0.001183803 -0.003007038 0.002001285 0.000501590 0.000680141 -0.000261383 0.000884672 -0.000219033 0.003899190 -0.001285117 0.001271227 -0.002908041 -0.001014854 -0.000086694 0.000574403 0.000668654 -0.000074771 -0.002084362 -0.001237692 0.002614506 0.002818871 -0.000052371 -0.000515745 -0.002616846 0.002096010 0.000564498 0.000526199 0.001502371 -0.003221681 0.000262028 -0.000807778 -0.000384165 -0.002641750 -0.000182556 0.000431786 0.001405118 -0.000442465 0.002396261 -0.002356418 0.000699881 -0.003246704 -0.002629868 0.001099368 -0.001341066 0.000292210 0.001460195 -0.000116331 0.002163110 -0.001907033 0.000300654 0.000574890 -0.000762283 0.003465374 0.000101625 -0.000397199 0.004021048 0.001715471 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.668128508626 -688.668128807736 -0.000000299109 -688.668128797867 0.000000009869 -688.668128818371 -0.000000020505 -688.668128818413 -0.000000000042 -688.668128818449 -0.000000000035 -688.668128818 6 6.864476873977e+02 -2.883626034112e+03 8.742014420174e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13942.100S Tue Aug 1 12:21:48 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.714413 0.378076 0.347054 0.498573 0.365840 0.392323 -0.691634 0.353788 -0.596733 0.444194 0.344416 0.422317 -0.683290 0.327020 -0.667756 0.386223 -0.719185 0.331945 -0.595152 0.328396 0.364949 -0.607651 0.347854 0.320345 -0.792686 0.341717 0.453117 0.320352 1.00000 -19.31601 -19.28958 -19.28913 -19.28681 -19.28394 -19.28380 -19.27649 -19.27165 -19.25599 -1.22412 -1.18613 -1.17976 -1.17342 -1.16946 -1.16917 -1.16034 -1.15665 -1.14170 -0.72844 -0.71611 -0.70880 -0.70549 -0.69959 -0.69588 -0.69306 -0.69084 -0.68220 -0.66841 -0.59567 -0.58464 -0.56860 -0.56517 -0.55737 -0.54549 -0.53756 -0.53124 -0.51719 -0.48902 -0.48641 -0.48581 -0.48079 -0.47843 -0.47230 -0.46836 -0.45448 -0.14260 -0.11136 -0.10321 -0.08249 -0.07915 -0.07368 -0.04386 -0.03381 -0.02636 -0.02457 -0.01282 -0.00855 -0.00511 0.00129 0.01757 0.02154 0.02844 0.03118 0.03582 0.04277 0.04901 0.05168 0.06392 0.07099 0.08528 0.08536 0.08803 0.09483 0.09753 0.10092 0.10839 0.10944 0.11376 0.11811 0.12329 0.12602 0.12934 0.13281 0.14631 0.15445 0.15871 0.16727 0.16901 0.17673 0.19261 0.21022 0.21658 0.24458 0.26543 0.28031 0.29299 0.30954 0.31870 0.32595 0.33642 0.37251 0.37436 0.38496 0.38673 0.40539 0.41357 0.41883 0.42721 0.43970 0.44086 0.45214 0.46135 0.47307 0.47713 0.49926 0.50490 0.51888 0.55057 0.55434 0.76666 0.77108 0.78053 0.78750 0.80570 0.81904 0.83696 0.84829 0.85154 0.85954 0.87013 0.87911 0.88892 0.89163 0.89975 0.90836 0.91302 0.92005 0.92756 0.93015 0.93342 0.94609 0.95343 0.97109 0.97611 0.99845 1.01720 1.04990 1.07071 1.11250 1.12209 1.13039 1.14121 1.14547 1.15680 1.16566 1.17741 1.20404 1.20739 1.21833 1.22805 1.24040 1.26772 1.26795 1.28876 1.30742 1.33350 1.34586 1.35744 1.36756 1.38396 1.40010 1.40861 1.41828 1.44023 1.44239 1.45652 1.47434 1.47841 1.49793 1.52256 1.53057 1.56155 1.57024 1.59365 1.61528 1.63575 1.64783 1.66028 1.66569 1.68510 1.73913 1.76690 1.87698 1.88231 1.88763 1.88913 1.89434 1.90274 2.03007 2.03885 2.04692 2.09460 2.11312 2.12231 2.13536 2.14324 2.14945 2.15713 2.19192 2.21479 2.22598 2.25720 2.33307 2.36812 2.37713 2.39021 2.41368 2.42253 2.45783 2.48176 2.49553 2.51605 2.52243 2.55490 2.59452 2.61828 2.64379 2.65125 2.68679 2.70741 2.75311 2.92167 2.93009 2.94319 2.94538 2.95740 2.97036 2.98369 2.98999 3.00126 3.00205 3.01037 3.03406 3.03673 3.05731 3.06937 3.07313 3.13011 3.13668 3.14962 3.15092 3.16053 3.18196 3.18462 3.19229 3.21063 3.23553 3.46185 3.53659 3.54451 3.54870 3.55805 3.57829 3.58370 3.59646 3.63192 3.68582 3.72410 3.74006 3.74316 3.75439 3.76144 3.76414 3.78761 3.79457 3.80926 4.80454 4.84126 4.84821 4.86932 4.87483 4.88060 4.89470 4.90031 4.97937 5.17266 5.20522 5.25019 5.26095 5.27684 5.29832 5.33791 5.35993 5.49135 5.50028 5.50224 5.51306 5.52839 5.53929 5.55917 5.57013 5.58598 5.66833 49.72019 49.75020 49.75275 49.76169 49.76644 49.77064 49.78512 49.79655 49.81055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.704803 0.369754 0.346274 0.495235 0.371284 0.374017 -0.695149 0.355313 -0.573997 0.459275 0.347438 0.406052 -0.693091 0.327113 -0.688502 0.389467 -0.708088 0.337502 -0.621636 0.332633 0.372510 -0.628262 0.344528 0.330714 -0.766586 0.347460 0.437168 0.336380 1.00000 -5.57348811e-01 9.11247183e-01 1.33406784e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4166 2.3162 0.3391 2.7361 -17.6733 -28.0827 -56.7837 4.8870 -0.8654 -6.9794 16.5066 6.0972 -22.6038 4.8870 -0.8654 -6.9794 5.9486 34.3083 2.6878 -14.9726 8.9670 -3.1856 -5.1313 5.5726 12.2087 3.7237 -522.5124 -632.4023 -599.1805 20.1582 -35.2399 54.4766 -88.0326 -0.6535 -67.3422 -200.5840 -266.1999 -152.3691 57.3993 17.5071 6.8245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6681288 4.582E-9 1.134E-5 11.705826,5.0446296,-16.7504556,-4.1152261,0.4722543,-5.3521304 C01 [X(H19O9)] -0.6206137 -0.8694104 -0.1333063 0.000005536 -0.000000754 -0.000009514 -0.000000537 0.000002148 0.000004370 -0.000002420 -0.000007187 0.000001862 -0.000014954 0.000008426 0.000006944 -0.000021373 -0.000009526 0.000000329 -0.000016458 -0.000003352 0.000005344 -0.000002150 -0.000022029 0.000003215 0.000008828 0.000015449 -0.000015083 0.000021221 0.000020505 -0.000003369 -0.000011790 -0.000018412 0.000009282 -0.000001628 0.000009933 0.000002275 -0.000007728 -0.000001331 -0.000018352 0.000012448 -0.000009643 -0.000011807 0.000002100 -0.000001118 -0.000001761 0.000009186 -0.000012817 -0.000017256 -0.000011110 0.000015646 0.000026856 0.000010324 0.000009053 -0.000014154 0.000005936 -0.000003183 0.000005410 0.000017570 -0.000003726 0.000011925 -0.000010645 0.000001170 -0.000009739 0.000001847 0.000010069 0.000010535 0.000013799 -0.000025798 -0.000014036 0.000001093 0.000008869 -0.000002124 -0.000011879 0.000007937 0.000006208 -0.000002274 -0.000000424 0.000035297 -0.000000255 0.000000081 -0.000010787 -0.000006098 0.000010043 -0.000000555 0.000011410 -0.000000029 -0.000001313 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3881,-1.3165,-.5388;-2.6459,-.4147,-.2521;-3.1855,-1.7596,-.8507;2.1254,1.2644,.505;1.0642,-2.2222,.1014;-1.2159,-2.054,.6072;-2.4599,1.3174,.3121;-1.8723,1.8007,-.3058;1.3295,1.8535,.7604;.6726,1.3031,1.3604;-3.2156,1.8877,.4955;.8144,2.0886,-.0674;1.7239,-1.9903,-.5863;2.0866,-2.8169,-.9249;3.155,.257,.0412;2.8308,-.6444,-.1649;-.4172,-2.1579,1.1709;-.5997,-2.8683,1.7975;-.3649,.5275,2.0411;-1.2354,.8085,1.7041;-.3206,-.4389,1.9034;-.1472,-.3838,-2.0528;.6017,-.933,-1.7635;-.9478,-.8542,-1.7659;-.3018,2.0954,-1.2791;-.246,2.76,-1.9759;-.2028,1.1898,-1.7019;4.0746,.2134,.3208; Gaussian 16 GINC-CIBELES2-195 LAMSABHI Optimization basicity/ CONF2 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3881,-1.3165,-.5388;-2.6459,-.4147,-.2521;-3.1855,-1.7596,-.8507;2.1254,1.2644,.505;1.0642,-2.2222,.1014;-1.2159,-2.054,.6072;-2.4599,1.3174,.3121;-1.8723,1.8007,-.3058;1.3295,1.8535,.7604;.6726,1.3031,1.3604;-3.2156,1.8877,.4955;.8144,2.0886,-.0674;1.7239,-1.9903,-.5863;2.0866,-2.8169,-.9249;3.155,.257,.0412;2.8308,-.6444,-.1649;-.4172,-2.1579,1.1709;-.5997,-2.8683,1.7975;-.3649,.5275,2.0411;-1.2354,.8085,1.7041;-.3206,-.4389,1.9034;-.1472,-.3838,-2.0528;.6017,-.933,-1.7635;-.9478,-.8542,-1.7659;-.3018,2.0954,-1.2791;-.246,2.76,-1.9759;-.2028,1.1898,-1.7019;4.0746,.2134,.3208; Optimization basicity/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 25 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9808 0.9641 1.7975 1.8311 1.0225 1.5133 0.9807 1.8283 0.9832 0.9801 0.9644 1.8711 1.0462 1.003 1.4634 1.6474 0.9642 1.7928 0.9799 0.9622 0.9646 1.8711 0.9748 0.9771 0.9727 0.9719 1.6132 0.9645 1.0043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 1 13 1 2 2 8 7 4 4 10 5 5 14 4 4 16 13 5 5 5 6 6 18 10 10 20 17 23 23 24 8 8 8 12 12 26 1 1 1 2 5 6 7 7 7 8 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 25 25 25 3 6 6 7 17 17 8 11 11 25 10 12 12 14 16 16 16 28 28 15 6 18 21 18 21 21 20 21 21 19 24 27 27 12 26 27 26 27 27 107.4424 111.2406 123.855 158.9287 161.2402 159.8391 109.457 122.5737 107.3396 155.3413 109.1978 109.1878 105.9161 107.2489 115.343 119.5994 116.8538 126.2541 109.6132 160.7905 109.0577 120.486 102.6787 107.2567 99.7456 115.6023 108.6338 115.2388 106.0735 164.0435 105.8525 120.835 112.3008 100.6878 122.1973 99.1877 119.6661 103.8397 108.1525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 9 9 9 22 9 9 9 22 4 10 12 27 4 10 12 27 15 19 25 25 15 19 25 25 1 5 5 2 1 5 5 2 -1 -1 -1 -1 -2 -2 -2 -2 171.7867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.1393 166.9241 169.5938 178.9232 187.7887 168.824 171.965 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 3 6 2 3 1 1 10 10 12 12 17 17 13 13 13 1 1 1 2 11 7 7 7 4 4 12 12 4 4 4 10 10 10 5 14 4 28 5 6 18 10 20 23 23 23 24 24 24 1 1 1 1 2 2 9 9 9 9 5 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 15 15 17 17 17 19 19 22 22 22 22 22 22 2 2 6 6 7 7 15 15 15 15 13 13 17 17 17 17 17 17 8 8 25 25 25 19 19 19 19 25 25 25 25 25 25 16 16 16 16 21 21 21 21 21 25 25 25 25 25 25 7 7 17 17 8 11 16 28 16 28 14 16 6 18 21 5 18 21 25 25 12 26 27 20 21 20 21 8 26 27 8 26 27 15 15 13 13 19 19 19 17 17 8 12 26 8 12 26 -170.9219 50.6064 -52.185 177.4241 54.0106 -179.063 38.6989 -108.0188 -74.0104 139.2719 -147.7229 76.2788 51.3636 175.9452 -53.7826 -65.1976 162.7849 41.9566 -54.4337 170.4551 -56.1991 168.2352 49.8893 -138.8855 -22.1387 -23.1943 93.5526 134.6955 -87.6917 34.1768 21.7316 159.3444 -78.7871 -67.9779 161.7524 20.5465 172.6871 77.7295 -34.494 -149.0805 -74.0037 46.2237 -115.6607 -14.2227 115.998 6.2081 107.6461 -122.1332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00046 0.00060 0.00075 0.00088 0.00109 0.00125 0.00298 0.00318 0.00424 0.00551 0.00638 0.00738 0.00769 0.00791 0.00896 0.00918 0.00947 0.01014 0.01107 0.01140 0.01164 0.01205 0.01257 0.01310 0.01468 0.01530 0.01583 0.01728 0.01745 0.01831 0.01879 0.02126 0.02255 0.02460 0.02664 0.02794 0.02935 0.03190 0.03452 0.03661 0.03854 0.04159 0.05253 0.05452 0.05817 0.06069 0.06471 0.07436 0.08043 0.08335 0.08591 0.08808 0.09638 0.10040 0.13064 0.16332 0.31024 0.35954 0.39474 0.40610 0.42644 0.44723 0.46051 0.46379 0.46683 0.47771 0.48024 0.48708 0.48876 0.53034 0.53150 0.53251 0.53271 0.53335 0.54038 0.55175 0.63558 Angle between quadratic step and forces= 76.98 degrees. 1 2 0.00062894 0.00000099 0.00000170 0.00000031 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 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 1.85340 1.82180 3.39677 3.46028 1.93228 2.85978 1.85334 3.45496 1.85794 1.85220 1.82239 3.53580 1.97695 1.89531 2.76540 3.11317 1.82204 3.38783 1.85174 1.81828 1.82279 3.53581 1.84217 1.84652 1.83818 1.83665 3.04857 1.82270 1.89781 1.87522 1.94151 2.16168 2.77383 2.81417 2.78972 1.91039 2.13932 1.87343 2.71122 1.90586 1.90569 1.84858 1.87185 2.01312 2.08740 2.03948 2.20355 1.91311 2.80632 1.90342 2.10288 1.79208 1.87198 1.74089 2.01764 1.89602 2.01130 1.85133 2.86310 1.84747 2.10897 1.96002 1.75733 2.13275 1.73115 2.08857 1.81234 1.88762 2.99824 3.10912 2.91338 2.95997 3.12280 3.27753 2.94654 3.00135 -2.98315 0.88325 -0.91080 3.09663 0.94266 -3.12524 0.67542 -1.88528 -1.29172 2.43075 -2.57825 1.33132 0.89646 3.07082 -0.93868 -1.13791 2.84113 0.73228 -0.95005 2.97500 -0.98086 2.93626 0.87073 -2.42401 -0.38639 -0.40482 1.63280 2.35088 -1.53051 0.59650 0.37929 2.78108 -1.37510 -1.18644 2.82311 0.35860 3.01396 1.35664 -0.60203 -2.60194 -1.29161 0.80676 -2.01866 -0.24823 2.02455 0.10835 1.87878 -2.13163 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00023 -0.00016 0.00072 0.00004 -0.00053 0.00002 0.00006 0.00002 -0.00072 0.00017 0.00008 -0.00024 -0.00038 -0.00000 0.00038 -0.00003 0.00001 0.00001 0.00099 0.00006 -0.00004 -0.00001 0.00002 0.00021 0.00003 0.00004 0.00004 -0.00036 -0.00029 -0.00047 0.00010 -0.00043 0.00010 0.00021 -0.00005 -0.00018 -0.00024 -0.00010 -0.00010 0.00010 -0.00027 0.00007 -0.00000 0.00046 -0.00001 0.00064 -0.00004 -0.00061 0.00070 0.00004 0.00047 -0.00036 -0.00017 -0.00014 -0.00013 -0.00074 0.00001 -0.00038 -0.00050 0.00036 -0.00022 0.00002 -0.00018 0.00031 -0.00018 -0.00051 -0.00009 0.00029 0.00024 0.00010 0.00005 -0.00016 0.00029 -0.00019 0.00051 -0.00308 -0.00239 0.00008 0.00029 -0.00014 -0.00100 0.00029 -0.00058 -0.00460 -0.00454 0.00496 0.00448 0.00416 0.00188 0.00266 0.00283 -0.00061 -0.00093 0.00014 0.00021 0.00054 0.00061 0.00023 0.00033 -0.00005 -0.00033 -0.00052 -0.00047 -0.00003 -0.00023 -0.00017 -0.00354 -0.00346 0.00382 0.00474 0.00116 0.00086 0.00067 -0.00159 -0.00199 0.00001 0.00045 0.00034 -0.00065 -0.00021 -0.00031 -0.00001 0.00001 0.00000 0.00023 -0.00016 0.00072 0.00004 -0.00053 0.00002 0.00006 0.00002 -0.00072 0.00017 0.00008 -0.00024 -0.00038 -0.00000 0.00038 -0.00003 0.00001 0.00001 0.00098 0.00006 -0.00004 -0.00001 0.00002 0.00021 0.00003 0.00004 0.00004 -0.00036 -0.00029 -0.00047 0.00010 -0.00044 0.00010 0.00021 -0.00005 -0.00018 -0.00024 -0.00010 -0.00010 0.00010 -0.00027 0.00007 -0.00000 0.00046 -0.00001 0.00064 -0.00004 -0.00060 0.00070 0.00004 0.00047 -0.00036 -0.00017 -0.00014 -0.00013 -0.00074 0.00001 -0.00038 -0.00050 0.00036 -0.00022 0.00002 -0.00018 0.00031 -0.00018 -0.00051 -0.00009 0.00029 0.00024 0.00010 0.00004 -0.00016 0.00029 -0.00019 0.00051 -0.00308 -0.00239 0.00008 0.00029 -0.00014 -0.00100 0.00029 -0.00058 -0.00460 -0.00454 0.00496 0.00448 0.00416 0.00188 0.00266 0.00283 -0.00061 -0.00093 0.00014 0.00021 0.00054 0.00061 0.00023 0.00033 -0.00005 -0.00033 -0.00052 -0.00047 -0.00003 -0.00023 -0.00017 -0.00354 -0.00346 0.00382 0.00474 0.00116 0.00086 0.00067 -0.00159 -0.00199 0.00001 0.00045 0.00034 -0.00065 -0.00021 -0.00031 1.85340 1.82181 3.39677 3.46051 1.93211 2.86050 1.85338 3.45443 1.85796 1.85226 1.82241 3.53509 1.97712 1.89539 2.76515 3.11279 1.82204 3.38822 1.85171 1.81830 1.82281 3.53679 1.84223 1.84649 1.83818 1.83668 3.04879 1.82273 1.89785 1.87526 1.94116 2.16139 2.77336 2.81427 2.78928 1.91048 2.13953 1.87338 2.71104 1.90562 1.90559 1.84849 1.87195 2.01284 2.08747 2.03948 2.20401 1.91310 2.80696 1.90337 2.10227 1.79278 1.87202 1.74136 2.01728 1.89584 2.01115 1.85120 2.86236 1.84748 2.10859 1.95952 1.75769 2.13253 1.73117 2.08839 1.81265 1.88744 2.99773 3.10903 2.91366 2.96021 3.12290 3.27757 2.94637 3.00164 -2.98334 0.88376 -0.91388 3.09424 0.94274 -3.12495 0.67529 -1.88628 -1.29144 2.43018 -2.58285 1.32677 0.90143 3.07530 -0.93452 -1.13603 2.84379 0.73511 -0.95066 2.97408 -0.98072 2.93647 0.87127 -2.42340 -0.38616 -0.40448 1.63276 2.35055 -1.53103 0.59603 0.37926 2.78086 -1.37527 -1.18998 2.81965 0.36243 3.01870 1.35779 -0.60118 -2.60127 -1.29320 0.80477 -2.01865 -0.24779 2.02489 0.10770 1.87857 -2.13194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000007 0.001972 0.000629 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.216916e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 634.3360388531 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0272629745 0.000000 0.980779 0.000000 0.964056 1.567855 0.000000 5.303033 5.114432 6.260002 0.000000 3.626085 4.142076 4.379538 3.666828 0.000000 1.797493 2.338864 2.468024 4.710237 2.341610 0.000000 2.768845 1.831101 3.368392 4.589624 4.999227 3.605587 0.000000 3.168191 2.347182 3.833653 4.114181 4.997285 4.015314 0.980141 0.000000 5.055447 4.687605 6.002924 1.022517 4.137149 4.665938 3.853332 3.375105 0.000000 4.453918 4.069833 5.399439 1.686268 3.763793 3.924772 3.303324 3.082308 1.046158 0.000000 3.467176 2.486835 3.887851 5.377242 5.946710 4.421265 0.964366 1.566554 4.553004 4.025979 0.000000 4.698194 4.274824 5.605443 1.650934 4.321338 4.662416 3.385261 2.712601 1.002956 1.635798 4.074130 0.000000 4.167085 4.657134 4.921898 3.456159 0.980746 3.173465 5.408461 5.232854 4.091858 3.967449 6.372382 4.211093 0.000000 4.735324 5.349748 5.377589 4.324781 1.565984 3.719700 6.268437 6.113838 5.022569 4.918989 7.229416 5.139835 0.964182 0.000000 5.791235 5.847003 6.712966 1.513330 3.243716 4.976551 5.720565 5.270421 2.529481 2.999436 6.591690 2.974025 2.737161 3.394709 0.000000 5.275234 5.482156 6.157045 2.142447 2.383497 4.354147 5.662799 5.302602 3.057674 3.282788 6.588361 3.397734 1.792765 2.418932 0.979900 0.000000 2.741454 3.167160 3.450960 4.315131 1.828288 0.983178 4.121607 4.468635 4.394413 3.633469 4.965282 4.591645 2.774916 3.331067 4.457448 3.824172 0.000000 3.326339 3.795766 3.863743 5.116161 2.462201 1.568350 4.815204 5.276609 5.205012 4.382909 5.581869 5.481591 3.442655 3.824911 5.191270 4.534744 0.964581 0.000000 3.761613 3.368907 4.642093 3.017313 3.655955 3.073188 2.828840 3.066161 2.503946 1.463386 3.516475 2.876450 4.195894 5.098312 4.057443 4.056149 2.823367 3.412582 0.000000 3.297776 2.704194 4.114023 3.597286 4.128260 3.065561 1.922499 2.330199 2.926006 2.000857 2.558631 2.996468 4.672974 5.576004 4.727084 4.705118 3.123072 3.732533 0.974835 0.000000 3.317976 3.170741 4.187685 3.292295 2.888802 2.256176 3.192641 3.507677 3.046994 2.077431 3.971897 3.400050 3.575618 4.410113 4.003969 3.775046 1.871069 2.447672 0.977138 1.559670 0.000000 2.860745 3.080086 3.545277 3.797875 3.080211 3.317680 3.719626 3.286406 3.885922 3.894589 4.590092 3.313500 2.869191 3.490261 3.962328 3.535603 3.689562 4.604534 4.199818 4.089101 3.960364 0.000000 3.253626 3.619378 3.982392 3.506611 2.313800 3.190676 4.329653 3.964730 3.829377 3.842361 5.256565 3.471578 1.939798 2.541097 3.345474 2.758157 3.339083 4.227157 4.188404 4.293315 3.813225 0.972725 0.000000 1.947779 2.316909 2.581539 4.369220 3.066948 2.672536 3.364557 3.167855 4.347408 4.129575 4.216012 3.827571 3.133677 3.710392 4.618812 4.109119 3.256675 4.107892 4.091732 3.858561 3.745553 0.971914 1.551550 0.000000 4.067162 3.584686 4.833206 3.124819 4.734235 4.648712 2.791937 1.871067 2.622805 2.923032 3.418055 1.647421 4.612525 5.473591 4.131802 4.308201 4.909816 5.847350 3.672361 3.380446 4.068259 2.601707 3.197166 3.058497 0.000000 4.824091 4.336990 5.507557 3.743633 5.554628 5.548599 3.495362 2.520799 3.284962 3.754600 3.960745 2.284127 5.326924 6.135751 4.679740 4.933162 5.841012 6.785300 4.597226 4.281307 5.028579 3.146321 3.794993 3.687729 0.964530 0.000000 3.522745 3.262611 4.280116 3.208842 4.061895 4.108525 3.027680 2.260427 2.975144 3.186995 3.793742 2.124640 3.881953 4.679641 3.896606 3.863884 4.416583 5.373148 3.804635 3.579477 3.957811 1.613236 2.270992 2.176489 1.004280 1.594510 0.000000 6.696753 6.774067 7.614093 2.222203 3.878544 5.763071 6.627128 6.186951 3.227783 3.720416 7.482079 3.781017 3.347384 3.832383 0.962194 1.587135 5.149982 5.790159 4.771548 5.519438 4.716763 4.880032 4.209476 5.542482 5.025359 5.516111 4.831310 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2865,1.4817,.5073;-2.6066,.602,.2147;-3.0521,1.9796,.8161;2.0366,-1.4129,-.5195;1.2263,2.1393,-.1062;-1.0566,2.1377,-.6275;-2.5418,-1.1366,-.3565;-1.9948,-1.6636,.2629;1.2022,-1.9421,-.7828;.5907,-1.3433,-1.3844;-3.3354,-1.6502,-.5475;.6658,-2.1431,.0406;1.8629,1.8575,.5846;2.2818,2.6545,.9295;3.1328,-.4843,-.0442;2.8729,.4373,.164;-.2486,2.1863,-1.1856;-.3752,2.9106,-1.8099;-.3838,-.4922,-2.0682;-1.2745,-.7113,-1.7382;-.271,.4679,-1.9256;-.1289,.3837,2.0314;.6596,.8788,1.7495;-.8916,.9117,1.7415;-.4561,-2.0746,1.2449;-.453,-2.7445,1.9389;-.2952,-1.1803,1.6726;4.0551,-.5057,-.3177; 0.8256183 0.6896819 0.5719020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668128818453 -688.668128818 1 6.864476846894e+02 -2.883626029832e+03 8.742014404458e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.67D+01 1.10D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.31D+00 2.05D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.09D-02 1.58D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.78D-05 9.56D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.37D-08 2.02D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.18D-11 3.29D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.27D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.748 0.817 77.818 0.471 -1.270 69.278 93.073 0.896 91.992 0.552 -1.633 83.054 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4595.800S Tue Aug 1 12:31:25 2023 -19.31601 -19.28958 -19.28913 -19.28681 -19.28394 -19.28380 -19.27649 -19.27165 -19.25599 -1.22412 -1.18613 -1.17976 -1.17342 -1.16946 -1.16917 -1.16034 -1.15665 -1.14170 -0.72844 -0.71611 -0.70880 -0.70549 -0.69959 -0.69588 -0.69306 -0.69084 -0.68220 -0.66841 -0.59567 -0.58464 -0.56860 -0.56517 -0.55737 -0.54549 -0.53756 -0.53124 -0.51719 -0.48902 -0.48641 -0.48581 -0.48079 -0.47843 -0.47230 -0.46836 -0.45448 -0.14260 -0.11136 -0.10321 -0.08249 -0.07915 -0.07368 -0.04386 -0.03381 -0.02636 -0.02457 -0.01282 -0.00855 -0.00511 0.00129 0.01757 0.02154 0.02845 0.03118 0.03582 0.04277 0.04901 0.05168 0.06392 0.07099 0.08528 0.08536 0.08803 0.09483 0.09753 0.10092 0.10839 0.10944 0.11376 0.11811 0.12329 0.12602 0.12934 0.13281 0.14631 0.15445 0.15871 0.16727 0.16901 0.17673 0.19261 0.21022 0.21658 0.24458 0.26543 0.28031 0.29299 0.30954 0.31870 0.32595 0.33642 0.37251 0.37436 0.38496 0.38673 0.40539 0.41357 0.41883 0.42721 0.43970 0.44086 0.45214 0.46135 0.47307 0.47713 0.49926 0.50490 0.51888 0.55057 0.55434 0.76666 0.77108 0.78053 0.78750 0.80570 0.81904 0.83696 0.84829 0.85154 0.85954 0.87013 0.87911 0.88892 0.89163 0.89975 0.90836 0.91302 0.92005 0.92756 0.93015 0.93342 0.94609 0.95343 0.97109 0.97611 0.99845 1.01720 1.04990 1.07071 1.11250 1.12209 1.13039 1.14121 1.14547 1.15680 1.16566 1.17741 1.20404 1.20739 1.21833 1.22805 1.24040 1.26772 1.26795 1.28876 1.30742 1.33350 1.34586 1.35744 1.36756 1.38396 1.40010 1.40861 1.41828 1.44023 1.44239 1.45652 1.47434 1.47841 1.49793 1.52256 1.53057 1.56155 1.57024 1.59365 1.61528 1.63575 1.64783 1.66028 1.66569 1.68510 1.73913 1.76690 1.87698 1.88231 1.88763 1.88913 1.89434 1.90274 2.03007 2.03885 2.04692 2.09460 2.11312 2.12231 2.13536 2.14324 2.14945 2.15713 2.19192 2.21479 2.22598 2.25720 2.33307 2.36812 2.37713 2.39021 2.41368 2.42253 2.45783 2.48176 2.49553 2.51605 2.52243 2.55490 2.59452 2.61828 2.64379 2.65125 2.68679 2.70741 2.75311 2.92167 2.93009 2.94319 2.94538 2.95740 2.97036 2.98369 2.98999 3.00126 3.00205 3.01037 3.03406 3.03673 3.05731 3.06937 3.07313 3.13011 3.13668 3.14962 3.15092 3.16053 3.18196 3.18462 3.19229 3.21063 3.23553 3.46185 3.53659 3.54451 3.54870 3.55805 3.57829 3.58370 3.59646 3.63192 3.68582 3.72410 3.74006 3.74316 3.75439 3.76144 3.76414 3.78761 3.79457 3.80926 4.80454 4.84126 4.84821 4.86932 4.87483 4.88060 4.89470 4.90031 4.97937 5.17266 5.20522 5.25019 5.26095 5.27684 5.29832 5.33791 5.35993 5.49135 5.50028 5.50224 5.51306 5.52839 5.53929 5.55917 5.57013 5.58598 5.66833 49.72019 49.75020 49.75275 49.76169 49.76644 49.77064 49.78512 49.79655 49.81055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.704803 0.369754 0.346274 0.495235 0.371283 0.374017 -0.695149 0.355313 -0.573997 0.459275 0.347438 0.406052 -0.693091 0.327113 -0.688502 0.389467 -0.708088 0.337502 -0.621636 0.332633 0.372510 -0.628262 0.344528 0.330714 -0.766586 0.347460 0.437168 0.336380 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.011224 0.007602 0.786565 0.005306 0.037344 0.003431 0.083507 0.046980 0.018042 1.00000 -5.57348745e-01 9.11246885e-01 1.33406660e-01 8.07476280e+01 8.16814993e-01 7.78184237e+01 4.70715962e-01 -1.26957019e+00 6.92779424e+01 -5.0238 -3.0652 -0.0006 0.0004 0.0004 3.5858 56.5197 67.3572 72.6335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.5195 67.3568 72.6321 79.5232 84.5450 92.1993 102.0465 125.5832 168.9038 174.1852 175.1558 182.9340 188.0521 209.0404 217.3231 233.0158 247.8929 259.0477 271.9582 326.5069 337.8070 348.6351 355.7678 360.7659 384.6751 410.7245 412.5856 468.4684 499.2413 502.4257 515.2364 536.7477 554.5142 573.3009 597.3654 624.4784 671.5540 673.7303 731.0695 744.4665 786.7232 807.8928 832.4786 859.2516 883.5700 920.5920 1042.8674 1127.1909 1370.5172 1618.7288 1630.9089 1637.2134 1645.1686 1655.6628 1667.0635 1695.1490 1700.3536 1745.0604 1825.3607 2384.9582 2786.4531 3047.1271 3168.1560 3442.1738 3495.5773 3511.7931 3541.2816 3550.8114 3594.0359 3655.5138 3656.8638 3712.5066 3845.4415 3847.4825 3852.4299 3854.1165 3857.0428 3881.5813 6.0004 5.6837 6.2643 5.4817 5.8987 5.9094 5.9074 6.9969 4.6746 4.5253 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RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3881,-1.3165,-.5388;-2.6459,-.4147,-.2521;-3.1855,-1.7596,-.8507;2.1254,1.2644,.505;1.0642,-2.2222,.1014;-1.2159,-2.054,.6072;-2.4599,1.3174,.3121;-1.8723,1.8007,-.3058;1.3295,1.8535,.7604;.6726,1.3031,1.3604;-3.2156,1.8877,.4955;.8144,2.0886,-.0674;1.7239,-1.9903,-.5863;2.0866,-2.8169,-.9249;3.155,.257,.0412;2.8308,-.6444,-.1649;-.4172,-2.1579,1.1709;-.5997,-2.8683,1.7975;-.3649,.5275,2.0411;-1.2354,.8085,1.7041;-.3206,-.4389,1.9034;-.1472,-.3838,-2.0528;.6017,-.933,-1.7635;-.9478,-.8542,-1.7659;-.3018,2.0954,-1.2791;-.246,2.76,-1.9759;-.2028,1.1898,-1.7019;4.0746,.2134,.3208; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 634.3360388531 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0272629745 0.000000 0.980779 0.000000 0.964056 1.567855 0.000000 5.303033 5.114432 6.260002 0.000000 3.626085 4.142076 4.379538 3.666828 0.000000 1.797493 2.338864 2.468024 4.710237 2.341610 0.000000 2.768845 1.831101 3.368392 4.589624 4.999227 3.605587 0.000000 3.168191 2.347182 3.833653 4.114181 4.997285 4.015314 0.980141 0.000000 5.055447 4.687605 6.002924 1.022517 4.137149 4.665938 3.853332 3.375105 0.000000 4.453918 4.069833 5.399439 1.686268 3.763793 3.924772 3.303324 3.082308 1.046158 0.000000 3.467176 2.486835 3.887851 5.377242 5.946710 4.421265 0.964366 1.566554 4.553004 4.025979 0.000000 4.698194 4.274824 5.605443 1.650934 4.321338 4.662416 3.385261 2.712601 1.002956 1.635798 4.074130 0.000000 4.167085 4.657134 4.921898 3.456159 0.980746 3.173465 5.408461 5.232854 4.091858 3.967449 6.372382 4.211093 0.000000 4.735324 5.349748 5.377589 4.324781 1.565984 3.719700 6.268437 6.113838 5.022569 4.918989 7.229416 5.139835 0.964182 0.000000 5.791235 5.847003 6.712966 1.513330 3.243716 4.976551 5.720565 5.270421 2.529481 2.999436 6.591690 2.974025 2.737161 3.394709 0.000000 5.275234 5.482156 6.157045 2.142447 2.383497 4.354147 5.662799 5.302602 3.057674 3.282788 6.588361 3.397734 1.792765 2.418932 0.979900 0.000000 2.741454 3.167160 3.450960 4.315131 1.828288 0.983178 4.121607 4.468635 4.394413 3.633469 4.965282 4.591645 2.774916 3.331067 4.457448 3.824172 0.000000 3.326339 3.795766 3.863743 5.116161 2.462201 1.568350 4.815204 5.276609 5.205012 4.382909 5.581869 5.481591 3.442655 3.824911 5.191270 4.534744 0.964581 0.000000 3.761613 3.368907 4.642093 3.017313 3.655955 3.073188 2.828840 3.066161 2.503946 1.463386 3.516475 2.876450 4.195894 5.098312 4.057443 4.056149 2.823367 3.412582 0.000000 3.297776 2.704194 4.114023 3.597286 4.128260 3.065561 1.922499 2.330199 2.926006 2.000857 2.558631 2.996468 4.672974 5.576004 4.727084 4.705118 3.123072 3.732533 0.974835 0.000000 3.317976 3.170741 4.187685 3.292295 2.888802 2.256176 3.192641 3.507677 3.046994 2.077431 3.971897 3.400050 3.575618 4.410113 4.003969 3.775046 1.871069 2.447672 0.977138 1.559670 0.000000 2.860745 3.080086 3.545277 3.797875 3.080211 3.317680 3.719626 3.286406 3.885922 3.894589 4.590092 3.313500 2.869191 3.490261 3.962328 3.535603 3.689562 4.604534 4.199818 4.089101 3.960364 0.000000 3.253626 3.619378 3.982392 3.506611 2.313800 3.190676 4.329653 3.964730 3.829377 3.842361 5.256565 3.471578 1.939798 2.541097 3.345474 2.758157 3.339083 4.227157 4.188404 4.293315 3.813225 0.972725 0.000000 1.947779 2.316909 2.581539 4.369220 3.066948 2.672536 3.364557 3.167855 4.347408 4.129575 4.216012 3.827571 3.133677 3.710392 4.618812 4.109119 3.256675 4.107892 4.091732 3.858561 3.745553 0.971914 1.551550 0.000000 4.067162 3.584686 4.833206 3.124819 4.734235 4.648712 2.791937 1.871067 2.622805 2.923032 3.418055 1.647421 4.612525 5.473591 4.131802 4.308201 4.909816 5.847350 3.672361 3.380446 4.068259 2.601707 3.197166 3.058497 0.000000 4.824091 4.336990 5.507557 3.743633 5.554628 5.548599 3.495362 2.520799 3.284962 3.754600 3.960745 2.284127 5.326924 6.135751 4.679740 4.933162 5.841012 6.785300 4.597226 4.281307 5.028579 3.146321 3.794993 3.687729 0.964530 0.000000 3.522745 3.262611 4.280116 3.208842 4.061895 4.108525 3.027680 2.260427 2.975144 3.186995 3.793742 2.124640 3.881953 4.679641 3.896606 3.863884 4.416583 5.373148 3.804635 3.579477 3.957811 1.613236 2.270992 2.176489 1.004280 1.594510 0.000000 6.696753 6.774067 7.614093 2.222203 3.878544 5.763071 6.627128 6.186951 3.227783 3.720416 7.482079 3.781017 3.347384 3.832383 0.962194 1.587135 5.149982 5.790159 4.771548 5.519438 4.716763 4.880032 4.209476 5.542482 5.025359 5.516111 4.831310 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2865,1.4817,.5073;-2.6066,.602,.2147;-3.0521,1.9796,.8161;2.0366,-1.4129,-.5195;1.2263,2.1393,-.1062;-1.0566,2.1377,-.6275;-2.5418,-1.1366,-.3565;-1.9948,-1.6636,.2629;1.2022,-1.9421,-.7828;.5907,-1.3433,-1.3844;-3.3354,-1.6502,-.5475;.6658,-2.1431,.0406;1.8629,1.8575,.5846;2.2818,2.6545,.9295;3.1328,-.4843,-.0442;2.8729,.4373,.164;-.2486,2.1863,-1.1856;-.3752,2.9106,-1.8099;-.3838,-.4922,-2.0682;-1.2745,-.7113,-1.7382;-.271,.4679,-1.9256;-.1289,.3837,2.0314;.6596,.8788,1.7495;-.8916,.9117,1.7415;-.4561,-2.0746,1.2449;-.453,-2.7445,1.9389;-.2952,-1.1803,1.6726;4.0551,-.5057,-.3177; 0.8256183 0.6896819 0.5719020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668128818458 -688.668128818 1 6.864476885198e+02 -2.883626030272e+03 8.742014370556e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT55.900S Tue Aug 1 12:31:33 2023 -19.31601 -19.28958 -19.28913 -19.28681 -19.28394 -19.28380 -19.27649 -19.27165 -19.25599 -1.22412 -1.18613 -1.17976 -1.17342 -1.16946 -1.16917 -1.16034 -1.15665 -1.14170 -0.72844 -0.71611 -0.70880 -0.70549 -0.69959 -0.69588 -0.69306 -0.69084 -0.68220 -0.66841 -0.59567 -0.58464 -0.56860 -0.56517 -0.55737 -0.54549 -0.53756 -0.53124 -0.51719 -0.48902 -0.48641 -0.48581 -0.48079 -0.47843 -0.47230 -0.46836 -0.45448 -0.14260 -0.11136 -0.10321 -0.08249 -0.07915 -0.07368 -0.04386 -0.03381 -0.02636 -0.02457 -0.01282 -0.00855 -0.00511 0.00129 0.01757 0.02154 0.02844 0.03118 0.03582 0.04277 0.04901 0.05168 0.06392 0.07099 0.08528 0.08536 0.08803 0.09483 0.09753 0.10092 0.10839 0.10944 0.11376 0.11811 0.12329 0.12602 0.12934 0.13281 0.14631 0.15445 0.15871 0.16727 0.16901 0.17673 0.19261 0.21022 0.21658 0.24458 0.26543 0.28031 0.29299 0.30954 0.31870 0.32595 0.33642 0.37251 0.37436 0.38496 0.38673 0.40539 0.41357 0.41883 0.42721 0.43970 0.44086 0.45214 0.46135 0.47307 0.47713 0.49926 0.50490 0.51888 0.55057 0.55434 0.76666 0.77108 0.78053 0.78750 0.80570 0.81904 0.83696 0.84829 0.85154 0.85954 0.87013 0.87911 0.88892 0.89163 0.89975 0.90836 0.91302 0.92005 0.92756 0.93015 0.93342 0.94609 0.95343 0.97109 0.97611 0.99845 1.01720 1.04990 1.07071 1.11250 1.12209 1.13039 1.14121 1.14547 1.15680 1.16566 1.17741 1.20404 1.20739 1.21833 1.22805 1.24040 1.26772 1.26795 1.28876 1.30742 1.33350 1.34586 1.35744 1.36756 1.38396 1.40010 1.40861 1.41828 1.44023 1.44239 1.45652 1.47434 1.47841 1.49793 1.52256 1.53057 1.56155 1.57024 1.59365 1.61528 1.63575 1.64783 1.66028 1.66569 1.68510 1.73913 1.76690 1.87698 1.88231 1.88763 1.88913 1.89434 1.90274 2.03007 2.03885 2.04692 2.09460 2.11312 2.12231 2.13536 2.14324 2.14945 2.15713 2.19192 2.21479 2.22598 2.25720 2.33307 2.36812 2.37713 2.39021 2.41368 2.42253 2.45783 2.48176 2.49553 2.51605 2.52243 2.55490 2.59452 2.61828 2.64379 2.65125 2.68679 2.70741 2.75311 2.92167 2.93009 2.94319 2.94538 2.95740 2.97036 2.98369 2.98999 3.00126 3.00205 3.01037 3.03406 3.03673 3.05731 3.06937 3.07313 3.13011 3.13668 3.14962 3.15092 3.16053 3.18196 3.18462 3.19229 3.21063 3.23553 3.46185 3.53659 3.54451 3.54870 3.55805 3.57829 3.58370 3.59646 3.63192 3.68582 3.72410 3.74006 3.74316 3.75439 3.76144 3.76414 3.78761 3.79457 3.80926 4.80454 4.84126 4.84821 4.86932 4.87483 4.88060 4.89470 4.90031 4.97937 5.17266 5.20522 5.25019 5.26095 5.27684 5.29832 5.33791 5.35993 5.49135 5.50028 5.50224 5.51306 5.52839 5.53929 5.55917 5.57013 5.58598 5.66833 49.72019 49.75020 49.75275 49.76169 49.76644 49.77064 49.78512 49.79655 49.81055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.704803 0.369754 0.346274 0.495235 0.371284 0.374017 -0.695149 0.355313 -0.573997 0.459275 0.347438 0.406052 -0.693091 0.327113 -0.688502 0.389467 -0.708088 0.337502 -0.621636 0.332633 0.372510 -0.628262 0.344528 0.330714 -0.766586 0.347460 0.437168 0.336380 1.00000 -1.4166 2.3162 0.3391 2.7361 -17.6733 -28.0827 -56.7837 4.8870 -0.8654 -6.9794 16.5066 6.0972 -22.6038 4.8870 -0.8654 -6.9794 5.9486 34.3083 2.6879 -14.9726 8.9670 -3.1856 -5.1313 5.5726 12.2087 3.7237 -522.5124 -632.4023 -599.1805 20.1582 -35.2399 54.4766 -88.0326 -0.6535 -67.3422 -200.5840 -266.1999 -152.3691 57.3993 17.5071 6.8245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-195 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF2 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6681288 RMSD=1.797e-09 Dipole=-0.6206138,-0.8694106,-0.1333064 Quadrupole=11.7058265,5.0446289,-16.7504555,-4.1152257,0.4722536,-5.3521307 PG=C01 [X(H19O9)] 0 -2.3881036364 -1.3165162203 -0.5387888898 0 -2.6458813071 -0.4146867739 -0.2521145282 0 -3.185491542 -1.7595627282 -0.8506951775 0 2.1253589374 1.264421941 0.505035198 0 1.0641966103 -2.222214024 0.1013862505 0 -1.2159397891 -2.0539550972 0.6071594621 0 -2.4599031199 1.3173595384 0.3121187503 0 -1.8723226767 1.8007113331 -0.3057777331 0 1.329529133 1.8534854396 0.76038017 0 0.6726473171 1.303085155 1.360390266 0 -3.2156350215 1.887660849 0.4954984064 0 0.8144089554 2.0885936382 -0.067445934 0 1.7238816215 -1.9902520432 -0.5862705195 0 2.0865976194 -2.8169312499 -0.9249239137 0 3.1550004028 0.2570221484 0.0411891823 0 2.8307637846 -0.6444294511 -0.1648690027 0 -0.4172034239 -2.1579018484 1.1709452164 0 -0.5996511321 -2.868260069 1.79746048 0 -0.3649233552 0.5275070785 2.041143821 0 -1.2354124561 0.8085455504 1.7041430166 0 -0.3206035103 -0.4388533699 1.9033656918 0 -0.147192674 -0.3838344585 -2.0528178948 0 0.6017324863 -0.933008031 -1.7634852057 0 -0.9478148795 -0.8542360009 -1.7658622951 0 -0.3017507799 2.0953536098 -1.2791126406 0 -0.245969604 2.759994201 -1.9758621829 0 -0.2028460396 1.189788105 -1.7018982299 0 4.0746244032 0.2134105072 0.3208447037 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3881,-1.3165,-.5388;-2.6459,-.4147,-.2521;-3.1855,-1.7596,-.8507;2.1254,1.2644,.505;1.0642,-2.2222,.1014;-1.2159,-2.054,.6072;-2.4599,1.3174,.3121;-1.8723,1.8007,-.3058;1.3295,1.8535,.7604;.6726,1.3031,1.3604;-3.2156,1.8877,.4955;.8144,2.0886,-.0674;1.7239,-1.9903,-.5863;2.0866,-2.8169,-.9249;3.155,.257,.0412;2.8308,-.6444,-.1649;-.4172,-2.1579,1.1709;-.5997,-2.8683,1.7975;-.3649,.5275,2.0411;-1.2354,.8085,1.7041;-.3206,-.4389,1.9034;-.1472,-.3838,-2.0528;.6017,-.933,-1.7635;-.9478,-.8542,-1.7659;-.3018,2.0954,-1.2791;-.246,2.76,-1.9759;-.2028,1.1898,-1.7019;4.0746,.2134,.3208; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 634.3360388531 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0272629745 0.000000 0.980779 0.000000 0.964056 1.567855 0.000000 5.303033 5.114432 6.260002 0.000000 3.626085 4.142076 4.379538 3.666828 0.000000 1.797493 2.338864 2.468024 4.710237 2.341610 0.000000 2.768845 1.831101 3.368392 4.589624 4.999227 3.605587 0.000000 3.168191 2.347182 3.833653 4.114181 4.997285 4.015314 0.980141 0.000000 5.055447 4.687605 6.002924 1.022517 4.137149 4.665938 3.853332 3.375105 0.000000 4.453918 4.069833 5.399439 1.686268 3.763793 3.924772 3.303324 3.082308 1.046158 0.000000 3.467176 2.486835 3.887851 5.377242 5.946710 4.421265 0.964366 1.566554 4.553004 4.025979 0.000000 4.698194 4.274824 5.605443 1.650934 4.321338 4.662416 3.385261 2.712601 1.002956 1.635798 4.074130 0.000000 4.167085 4.657134 4.921898 3.456159 0.980746 3.173465 5.408461 5.232854 4.091858 3.967449 6.372382 4.211093 0.000000 4.735324 5.349748 5.377589 4.324781 1.565984 3.719700 6.268437 6.113838 5.022569 4.918989 7.229416 5.139835 0.964182 0.000000 5.791235 5.847003 6.712966 1.513330 3.243716 4.976551 5.720565 5.270421 2.529481 2.999436 6.591690 2.974025 2.737161 3.394709 0.000000 5.275234 5.482156 6.157045 2.142447 2.383497 4.354147 5.662799 5.302602 3.057674 3.282788 6.588361 3.397734 1.792765 2.418932 0.979900 0.000000 2.741454 3.167160 3.450960 4.315131 1.828288 0.983178 4.121607 4.468635 4.394413 3.633469 4.965282 4.591645 2.774916 3.331067 4.457448 3.824172 0.000000 3.326339 3.795766 3.863743 5.116161 2.462201 1.568350 4.815204 5.276609 5.205012 4.382909 5.581869 5.481591 3.442655 3.824911 5.191270 4.534744 0.964581 0.000000 3.761613 3.368907 4.642093 3.017313 3.655955 3.073188 2.828840 3.066161 2.503946 1.463386 3.516475 2.876450 4.195894 5.098312 4.057443 4.056149 2.823367 3.412582 0.000000 3.297776 2.704194 4.114023 3.597286 4.128260 3.065561 1.922499 2.330199 2.926006 2.000857 2.558631 2.996468 4.672974 5.576004 4.727084 4.705118 3.123072 3.732533 0.974835 0.000000 3.317976 3.170741 4.187685 3.292295 2.888802 2.256176 3.192641 3.507677 3.046994 2.077431 3.971897 3.400050 3.575618 4.410113 4.003969 3.775046 1.871069 2.447672 0.977138 1.559670 0.000000 2.860745 3.080086 3.545277 3.797875 3.080211 3.317680 3.719626 3.286406 3.885922 3.894589 4.590092 3.313500 2.869191 3.490261 3.962328 3.535603 3.689562 4.604534 4.199818 4.089101 3.960364 0.000000 3.253626 3.619378 3.982392 3.506611 2.313800 3.190676 4.329653 3.964730 3.829377 3.842361 5.256565 3.471578 1.939798 2.541097 3.345474 2.758157 3.339083 4.227157 4.188404 4.293315 3.813225 0.972725 0.000000 1.947779 2.316909 2.581539 4.369220 3.066948 2.672536 3.364557 3.167855 4.347408 4.129575 4.216012 3.827571 3.133677 3.710392 4.618812 4.109119 3.256675 4.107892 4.091732 3.858561 3.745553 0.971914 1.551550 0.000000 4.067162 3.584686 4.833206 3.124819 4.734235 4.648712 2.791937 1.871067 2.622805 2.923032 3.418055 1.647421 4.612525 5.473591 4.131802 4.308201 4.909816 5.847350 3.672361 3.380446 4.068259 2.601707 3.197166 3.058497 0.000000 4.824091 4.336990 5.507557 3.743633 5.554628 5.548599 3.495362 2.520799 3.284962 3.754600 3.960745 2.284127 5.326924 6.135751 4.679740 4.933162 5.841012 6.785300 4.597226 4.281307 5.028579 3.146321 3.794993 3.687729 0.964530 0.000000 3.522745 3.262611 4.280116 3.208842 4.061895 4.108525 3.027680 2.260427 2.975144 3.186995 3.793742 2.124640 3.881953 4.679641 3.896606 3.863884 4.416583 5.373148 3.804635 3.579477 3.957811 1.613236 2.270992 2.176489 1.004280 1.594510 0.000000 6.696753 6.774067 7.614093 2.222203 3.878544 5.763071 6.627128 6.186951 3.227783 3.720416 7.482079 3.781017 3.347384 3.832383 0.962194 1.587135 5.149982 5.790159 4.771548 5.519438 4.716763 4.880032 4.209476 5.542482 5.025359 5.516111 4.831310 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2865,1.4817,.5073;-2.6066,.602,.2147;-3.0521,1.9796,.8161;2.0366,-1.4129,-.5195;1.2263,2.1393,-.1062;-1.0566,2.1377,-.6275;-2.5418,-1.1366,-.3565;-1.9948,-1.6636,.2629;1.2022,-1.9421,-.7828;.5907,-1.3433,-1.3844;-3.3354,-1.6502,-.5475;.6658,-2.1431,.0406;1.8629,1.8575,.5846;2.2818,2.6545,.9295;3.1328,-.4843,-.0442;2.8729,.4373,.164;-.2486,2.1863,-1.1856;-.3752,2.9106,-1.8099;-.3838,-.4922,-2.0682;-1.2745,-.7113,-1.7382;-.271,.4679,-1.9256;-.1289,.3837,2.0314;.6596,.8788,1.7495;-.8916,.9117,1.7415;-.4561,-2.0746,1.2449;-.453,-2.7445,1.9389;-.2952,-1.1803,1.6726;4.0551,-.5057,-.3177; 0.8256183 0.6896819 0.5719020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668128818458 -688.668128818 1 6.864476885198e+02 -2.883626030272e+03 8.742014370556e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1510.900S Tue Aug 1 12:35:08 2023 -19.31601 -19.28958 -19.28913 -19.28681 -19.28394 -19.28380 -19.27649 -19.27165 -19.25599 -1.22412 -1.18613 -1.17976 -1.17342 -1.16946 -1.16917 -1.16034 -1.15665 -1.14170 -0.72844 -0.71611 -0.70880 -0.70549 -0.69959 -0.69588 -0.69306 -0.69084 -0.68220 -0.66841 -0.59567 -0.58464 -0.56860 -0.56517 -0.55737 -0.54549 -0.53756 -0.53124 -0.51719 -0.48902 -0.48641 -0.48581 -0.48079 -0.47843 -0.47230 -0.46836 -0.45448 -0.14260 -0.11136 -0.10321 -0.08249 -0.07915 -0.07368 -0.04386 -0.03381 -0.02636 -0.02457 -0.01282 -0.00855 -0.00511 0.00129 0.01757 0.02154 0.02844 0.03118 0.03582 0.04277 0.04901 0.05168 0.06392 0.07099 0.08528 0.08536 0.08803 0.09483 0.09753 0.10092 0.10839 0.10944 0.11376 0.11811 0.12329 0.12602 0.12934 0.13281 0.14631 0.15445 0.15871 0.16727 0.16901 0.17673 0.19261 0.21022 0.21658 0.24458 0.26543 0.28031 0.29299 0.30954 0.31870 0.32595 0.33642 0.37251 0.37436 0.38496 0.38673 0.40539 0.41357 0.41883 0.42721 0.43970 0.44086 0.45214 0.46135 0.47307 0.47713 0.49926 0.50490 0.51888 0.55057 0.55434 0.76666 0.77108 0.78053 0.78750 0.80570 0.81904 0.83696 0.84829 0.85154 0.85954 0.87013 0.87911 0.88892 0.89163 0.89975 0.90836 0.91302 0.92005 0.92756 0.93015 0.93342 0.94609 0.95343 0.97109 0.97611 0.99845 1.01720 1.04990 1.07071 1.11250 1.12209 1.13039 1.14121 1.14547 1.15680 1.16566 1.17741 1.20404 1.20739 1.21833 1.22805 1.24040 1.26772 1.26795 1.28876 1.30742 1.33350 1.34586 1.35744 1.36756 1.38396 1.40010 1.40861 1.41828 1.44023 1.44239 1.45652 1.47434 1.47841 1.49793 1.52256 1.53057 1.56155 1.57024 1.59365 1.61528 1.63575 1.64783 1.66028 1.66569 1.68510 1.73913 1.76690 1.87698 1.88231 1.88763 1.88913 1.89434 1.90274 2.03007 2.03885 2.04692 2.09460 2.11312 2.12231 2.13536 2.14324 2.14945 2.15713 2.19192 2.21479 2.22598 2.25720 2.33307 2.36812 2.37713 2.39021 2.41368 2.42253 2.45783 2.48176 2.49553 2.51605 2.52243 2.55490 2.59452 2.61828 2.64379 2.65125 2.68679 2.70741 2.75311 2.92167 2.93009 2.94319 2.94538 2.95740 2.97036 2.98369 2.98999 3.00126 3.00205 3.01037 3.03406 3.03673 3.05731 3.06937 3.07313 3.13011 3.13668 3.14962 3.15092 3.16053 3.18196 3.18462 3.19229 3.21063 3.23553 3.46185 3.53659 3.54451 3.54870 3.55805 3.57829 3.58370 3.59646 3.63192 3.68582 3.72410 3.74006 3.74316 3.75439 3.76144 3.76414 3.78761 3.79457 3.80926 4.80454 4.84126 4.84821 4.86932 4.87483 4.88060 4.89470 4.90031 4.97937 5.17266 5.20522 5.25019 5.26095 5.27684 5.29832 5.33791 5.35993 5.49135 5.50028 5.50224 5.51306 5.52839 5.53929 5.55917 5.57013 5.58598 5.66833 49.72019 49.75020 49.75275 49.76169 49.76644 49.77064 49.78512 49.79655 49.81055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.704803 0.369754 0.346274 0.495235 0.371284 0.374017 -0.695149 0.355313 -0.573997 0.459275 0.347438 0.406052 -0.693091 0.327113 -0.688502 0.389467 -0.708088 0.337502 -0.621636 0.332633 0.372510 -0.628262 0.344528 0.330714 -0.766586 0.347460 0.437168 0.336380 1.00000 -1.4166 2.3162 0.3391 2.7361 -17.6733 -28.0827 -56.7837 4.8870 -0.8654 -6.9794 16.5066 6.0972 -22.6038 4.8870 -0.8654 -6.9794 5.9486 34.3083 2.6879 -14.9726 8.9670 -3.1856 -5.1313 5.5726 12.2087 3.7237 -522.5124 -632.4023 -599.1805 20.1582 -35.2399 54.4766 -88.0326 -0.6535 -67.3422 -200.5840 -266.1999 -152.3691 57.3993 17.5071 6.8245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-195 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF2 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6681288 RMSD=1.797e-09 Dipole=-0.6206138,-0.8694106,-0.1333064 Quadrupole=11.7058265,5.0446289,-16.7504555,-4.1152257,0.4722536,-5.3521307 PG=C01 [X(H19O9)] 0 -2.3881036364 -1.3165162203 -0.5387888898 0 -2.6458813071 -0.4146867739 -0.2521145282 0 -3.185491542 -1.7595627282 -0.8506951775 0 2.1253589374 1.264421941 0.505035198 0 1.0641966103 -2.222214024 0.1013862505 0 -1.2159397891 -2.0539550972 0.6071594621 0 -2.4599031199 1.3173595384 0.3121187503 0 -1.8723226767 1.8007113331 -0.3057777331 0 1.329529133 1.8534854396 0.76038017 0 0.6726473171 1.303085155 1.360390266 0 -3.2156350215 1.887660849 0.4954984064 0 0.8144089554 2.0885936382 -0.067445934 0 1.7238816215 -1.9902520432 -0.5862705195 0 2.0865976194 -2.8169312499 -0.9249239137 0 3.1550004028 0.2570221484 0.0411891823 0 2.8307637846 -0.6444294511 -0.1648690027 0 -0.4172034239 -2.1579018484 1.1709452164 0 -0.5996511321 -2.868260069 1.79746048 0 -0.3649233552 0.5275070785 2.041143821 0 -1.2354124561 0.8085455504 1.7041430166 0 -0.3206035103 -0.4388533699 1.9033656918 0 -0.147192674 -0.3838344585 -2.0528178948 0 0.6017324863 -0.933008031 -1.7634852057 0 -0.9478148795 -0.8542360009 -1.7658622951 0 -0.3017507799 2.0953536098 -1.2791126406 0 -0.245969604 2.759994201 -1.9758621829 0 -0.2028460396 1.189788105 -1.7018982299 0 4.0746244032 0.2134105072 0.3208447037 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3881,-1.3165,-.5388;-2.6459,-.4147,-.2521;-3.1855,-1.7596,-.8507;2.1254,1.2644,.505;1.0642,-2.2222,.1014;-1.2159,-2.054,.6072;-2.4599,1.3174,.3121;-1.8723,1.8007,-.3058;1.3295,1.8535,.7604;.6726,1.3031,1.3604;-3.2156,1.8877,.4955;.8144,2.0886,-.0674;1.7239,-1.9903,-.5863;2.0866,-2.8169,-.9249;3.155,.257,.0412;2.8308,-.6444,-.1649;-.4172,-2.1579,1.1709;-.5997,-2.8683,1.7975;-.3649,.5275,2.0411;-1.2354,.8085,1.7041;-.3206,-.4389,1.9034;-.1472,-.3838,-2.0528;.6017,-.933,-1.7635;-.9478,-.8542,-1.7659;-.3018,2.0954,-1.2791;-.246,2.76,-1.9759;-.2028,1.1898,-1.7019;4.0746,.2134,.3208; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 634.3360388531 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0272629745 0.000000 0.980779 0.000000 0.964056 1.567855 0.000000 5.303033 5.114432 6.260002 0.000000 3.626085 4.142076 4.379538 3.666828 0.000000 1.797493 2.338864 2.468024 4.710237 2.341610 0.000000 2.768845 1.831101 3.368392 4.589624 4.999227 3.605587 0.000000 3.168191 2.347182 3.833653 4.114181 4.997285 4.015314 0.980141 0.000000 5.055447 4.687605 6.002924 1.022517 4.137149 4.665938 3.853332 3.375105 0.000000 4.453918 4.069833 5.399439 1.686268 3.763793 3.924772 3.303324 3.082308 1.046158 0.000000 3.467176 2.486835 3.887851 5.377242 5.946710 4.421265 0.964366 1.566554 4.553004 4.025979 0.000000 4.698194 4.274824 5.605443 1.650934 4.321338 4.662416 3.385261 2.712601 1.002956 1.635798 4.074130 0.000000 4.167085 4.657134 4.921898 3.456159 0.980746 3.173465 5.408461 5.232854 4.091858 3.967449 6.372382 4.211093 0.000000 4.735324 5.349748 5.377589 4.324781 1.565984 3.719700 6.268437 6.113838 5.022569 4.918989 7.229416 5.139835 0.964182 0.000000 5.791235 5.847003 6.712966 1.513330 3.243716 4.976551 5.720565 5.270421 2.529481 2.999436 6.591690 2.974025 2.737161 3.394709 0.000000 5.275234 5.482156 6.157045 2.142447 2.383497 4.354147 5.662799 5.302602 3.057674 3.282788 6.588361 3.397734 1.792765 2.418932 0.979900 0.000000 2.741454 3.167160 3.450960 4.315131 1.828288 0.983178 4.121607 4.468635 4.394413 3.633469 4.965282 4.591645 2.774916 3.331067 4.457448 3.824172 0.000000 3.326339 3.795766 3.863743 5.116161 2.462201 1.568350 4.815204 5.276609 5.205012 4.382909 5.581869 5.481591 3.442655 3.824911 5.191270 4.534744 0.964581 0.000000 3.761613 3.368907 4.642093 3.017313 3.655955 3.073188 2.828840 3.066161 2.503946 1.463386 3.516475 2.876450 4.195894 5.098312 4.057443 4.056149 2.823367 3.412582 0.000000 3.297776 2.704194 4.114023 3.597286 4.128260 3.065561 1.922499 2.330199 2.926006 2.000857 2.558631 2.996468 4.672974 5.576004 4.727084 4.705118 3.123072 3.732533 0.974835 0.000000 3.317976 3.170741 4.187685 3.292295 2.888802 2.256176 3.192641 3.507677 3.046994 2.077431 3.971897 3.400050 3.575618 4.410113 4.003969 3.775046 1.871069 2.447672 0.977138 1.559670 0.000000 2.860745 3.080086 3.545277 3.797875 3.080211 3.317680 3.719626 3.286406 3.885922 3.894589 4.590092 3.313500 2.869191 3.490261 3.962328 3.535603 3.689562 4.604534 4.199818 4.089101 3.960364 0.000000 3.253626 3.619378 3.982392 3.506611 2.313800 3.190676 4.329653 3.964730 3.829377 3.842361 5.256565 3.471578 1.939798 2.541097 3.345474 2.758157 3.339083 4.227157 4.188404 4.293315 3.813225 0.972725 0.000000 1.947779 2.316909 2.581539 4.369220 3.066948 2.672536 3.364557 3.167855 4.347408 4.129575 4.216012 3.827571 3.133677 3.710392 4.618812 4.109119 3.256675 4.107892 4.091732 3.858561 3.745553 0.971914 1.551550 0.000000 4.067162 3.584686 4.833206 3.124819 4.734235 4.648712 2.791937 1.871067 2.622805 2.923032 3.418055 1.647421 4.612525 5.473591 4.131802 4.308201 4.909816 5.847350 3.672361 3.380446 4.068259 2.601707 3.197166 3.058497 0.000000 4.824091 4.336990 5.507557 3.743633 5.554628 5.548599 3.495362 2.520799 3.284962 3.754600 3.960745 2.284127 5.326924 6.135751 4.679740 4.933162 5.841012 6.785300 4.597226 4.281307 5.028579 3.146321 3.794993 3.687729 0.964530 0.000000 3.522745 3.262611 4.280116 3.208842 4.061895 4.108525 3.027680 2.260427 2.975144 3.186995 3.793742 2.124640 3.881953 4.679641 3.896606 3.863884 4.416583 5.373148 3.804635 3.579477 3.957811 1.613236 2.270992 2.176489 1.004280 1.594510 0.000000 6.696753 6.774067 7.614093 2.222203 3.878544 5.763071 6.627128 6.186951 3.227783 3.720416 7.482079 3.781017 3.347384 3.832383 0.962194 1.587135 5.149982 5.790159 4.771548 5.519438 4.716763 4.880032 4.209476 5.542482 5.025359 5.516111 4.831310 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2865,1.4817,.5073;-2.6066,.602,.2147;-3.0521,1.9796,.8161;2.0366,-1.4129,-.5195;1.2263,2.1393,-.1062;-1.0566,2.1377,-.6275;-2.5418,-1.1366,-.3565;-1.9948,-1.6636,.2629;1.2022,-1.9421,-.7828;.5907,-1.3433,-1.3844;-3.3354,-1.6502,-.5475;.6658,-2.1431,.0406;1.8629,1.8575,.5846;2.2818,2.6545,.9295;3.1328,-.4843,-.0442;2.8729,.4373,.164;-.2486,2.1863,-1.1856;-.3752,2.9106,-1.8099;-.3838,-.4922,-2.0682;-1.2745,-.7113,-1.7382;-.271,.4679,-1.9256;-.1289,.3837,2.0314;.6596,.8788,1.7495;-.8916,.9117,1.7415;-.4561,-2.0746,1.2449;-.453,-2.7445,1.9389;-.2952,-1.1803,1.6726;4.0551,-.5057,-.3177; 0.8256183 0.6896819 0.5719020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.26D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.675936968754 -688.694287011675 -0.018350042921 -688.694382199610 -0.000095187935 -688.694427900183 -0.000045700573 -688.694436518576 -0.000008618393 -688.694436725721 -0.000000207145 -688.694436763694 -0.000000037972 -688.694436766858 -0.000000003164 -688.694436766909 -0.000000000051 -688.694436767 9 6.863768712664e+02 -2.883693309770e+03 8.743132258584e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1355.100S Tue Aug 1 12:37:57 2023 -19.31606 -19.28802 -19.28778 -19.28517 -19.28297 -19.28257 -19.27639 -19.27186 -19.25579 -1.22307 -1.18396 -1.17775 -1.17167 -1.16754 -1.16739 -1.15880 -1.15530 -1.14024 -0.72733 -0.71508 -0.70666 -0.70332 -0.69785 -0.69408 -0.69124 -0.68885 -0.68096 -0.66704 -0.59524 -0.58386 -0.56816 -0.56436 -0.55650 -0.54495 -0.53746 -0.53162 -0.51726 -0.48832 -0.48558 -0.48508 -0.47994 -0.47785 -0.47274 -0.46917 -0.45493 -0.14267 -0.11186 -0.10391 -0.08284 -0.08002 -0.07433 -0.04489 -0.03441 -0.02636 -0.02431 -0.01343 -0.00878 -0.00569 0.00082 0.01630 0.02008 0.02662 0.02949 0.03437 0.04121 0.04777 0.05068 0.06245 0.06744 0.08097 0.08199 0.08421 0.09128 0.09352 0.09808 0.10559 0.10695 0.10945 0.11556 0.12178 0.12466 0.12706 0.12981 0.14078 0.14969 0.15065 0.15832 0.16490 0.17344 0.18572 0.20464 0.20926 0.23534 0.24410 0.26206 0.28122 0.28997 0.29906 0.31444 0.31946 0.33450 0.33579 0.34863 0.35220 0.36749 0.36970 0.37824 0.38552 0.39566 0.40068 0.41016 0.42058 0.42275 0.42723 0.43541 0.43931 0.45309 0.46546 0.47818 0.48491 0.49197 0.50384 0.50935 0.52100 0.52708 0.54542 0.54968 0.55696 0.58382 0.58543 0.60179 0.62019 0.63074 0.63601 0.64873 0.67846 0.68486 0.69634 0.70144 0.70600 0.71108 0.71672 0.72022 0.72711 0.74128 0.74796 0.75058 0.75606 0.76278 0.77170 0.78964 0.79355 0.79681 0.80054 0.80583 0.80883 0.81406 0.82471 0.83742 0.83789 0.84657 0.86178 0.86457 0.87161 0.87931 0.88119 0.88613 0.89592 0.90531 0.92048 0.92627 0.93882 0.94925 0.95577 0.95872 0.97067 0.97997 0.98586 0.99286 0.99728 1.01545 1.01893 1.03857 1.04562 1.05027 1.05904 1.06237 1.07289 1.07968 1.09576 1.10713 1.11358 1.12701 1.13828 1.14583 1.15073 1.16234 1.16735 1.17578 1.18913 1.20399 1.21676 1.22771 1.23638 1.26030 1.26661 1.26944 1.27901 1.28854 1.30118 1.30626 1.32634 1.35622 1.36698 1.36906 1.39022 1.39699 1.40171 1.40574 1.41583 1.43326 1.44136 1.44962 1.47231 1.48801 1.50151 1.51993 1.53783 1.53978 1.56676 1.58065 1.58531 1.59993 1.61017 1.64538 1.67115 1.67934 1.72096 1.72632 1.77175 1.80103 1.81774 1.84907 1.85489 1.89360 1.91101 1.92292 1.98973 2.02568 2.03911 2.04999 2.05842 2.06952 2.10023 2.10757 2.12031 2.21362 2.56266 2.56411 2.59546 2.60606 2.60690 2.62311 2.63573 2.63891 2.65333 2.67343 2.69261 2.71687 2.74382 2.76750 2.80356 2.83523 2.85728 2.88628 2.89800 2.93860 2.96006 3.01046 3.01366 3.03346 3.04938 3.06407 3.07260 3.09228 3.11834 3.12870 3.14410 3.15138 3.15521 3.16873 3.18170 3.19762 3.20572 3.20806 3.22511 3.23283 3.23866 3.24094 3.25147 3.26607 3.27520 3.29204 3.29373 3.30404 3.31580 3.31809 3.32146 3.33592 3.34001 3.35330 3.35873 3.37476 3.37600 3.39353 3.39866 3.41108 3.41717 3.43609 3.45133 3.47736 3.62617 3.64847 3.66719 3.68132 3.69718 3.71681 3.73856 3.77574 3.79870 3.83636 3.85819 3.86545 3.88096 3.89714 3.91488 3.93860 3.95522 3.96291 3.97155 3.98940 3.99623 4.01710 4.03730 4.04456 4.04758 4.06798 4.11767 4.12663 4.17095 4.20246 4.21023 4.21353 4.23320 4.24850 4.25319 4.26617 4.28484 4.29951 4.46578 4.47909 4.48273 4.49398 4.50098 4.50229 4.53460 4.57536 4.59250 4.64455 4.65526 4.67825 4.68535 4.69091 4.70987 4.73239 4.74759 4.75847 4.78423 4.90642 4.94017 4.96402 4.99048 5.00439 5.01819 5.02104 5.02945 5.04754 5.05216 5.06347 5.06883 5.08035 5.08739 5.09403 5.10085 5.11049 5.11508 5.13325 5.14059 5.15423 5.15838 5.17267 5.18118 5.18399 5.18763 5.19729 5.21877 5.23200 5.24438 5.25076 5.25749 5.26511 5.27075 5.28713 5.30384 5.31608 5.32863 5.33466 5.33754 5.37654 5.38084 5.38764 5.41136 5.42077 5.42588 5.42746 5.43732 5.44310 5.45070 5.45880 5.47950 5.48424 5.51084 5.52509 5.53770 5.54977 5.57045 5.58332 5.59716 5.59953 5.61771 5.62881 5.63717 5.63883 5.65912 5.67907 5.68345 5.69872 5.73387 5.76459 6.55388 6.63642 6.75657 6.81691 6.82107 6.82984 6.83923 6.84403 6.85979 6.86668 6.88073 6.88784 6.89459 6.91464 6.92318 6.93342 6.96132 6.98596 7.03202 14.20698 14.21393 14.21576 14.22031 14.22555 14.22852 14.24274 14.25030 14.25747 14.26082 14.26927 14.27639 14.27693 14.28123 14.28740 14.29026 14.31170 14.31433 14.32721 14.33468 14.33650 14.34231 14.34555 14.35657 14.35892 14.38240 14.38484 14.52543 14.53163 14.53556 14.53773 14.54428 14.54875 14.55768 14.56389 14.69375 14.76326 14.87112 14.89580 14.90152 14.90558 14.90785 14.91805 14.92098 14.95521 49.84379 49.85273 49.85699 49.88723 49.89321 49.91360 49.92120 49.93692 49.95572 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.652975 0.375618 0.295746 0.534705 0.394406 0.392608 -0.642931 0.360775 -0.698178 0.575367 0.300858 0.443559 -0.659646 0.279172 -0.635822 0.389522 -0.680952 0.292425 -0.656172 0.315781 0.370220 -0.623422 0.327005 0.308622 -0.773383 0.301146 0.503415 0.262532 1.00000 -1.2798 2.0940 0.2867 2.4708 -18.0181 -28.0304 -55.8210 4.5490 -0.7829 -6.6104 15.9384 5.9261 -21.8645 4.5490 -0.7829 -6.6104 6.4598 32.1852 2.1642 -14.1800 8.0768 -2.9684 -4.7716 5.0657 11.6320 3.6632 -528.8456 -631.4922 -589.5408 17.5173 -32.9516 51.7505 -85.9420 -0.8297 -65.0373 -200.8955 -265.3929 -151.6550 57.7904 16.2981 6.7379 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-195 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF2 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6944368 RMSD=5.278e-09 Dipole=-0.5607738,-0.7859939,-0.1126989 Quadrupole=11.3215645,4.8824737,-16.2040382,-3.8474165,0.4235052,-5.0689558 PG=C01 [X(H19O9)] 0 -2.3881036364 -1.3165162203 -0.5387888898 0 -2.6458813071 -0.4146867739 -0.2521145282 0 -3.185491542 -1.7595627282 -0.8506951775 0 2.1253589374 1.264421941 0.505035198 0 1.0641966103 -2.222214024 0.1013862505 0 -1.2159397891 -2.0539550972 0.6071594621 0 -2.4599031199 1.3173595384 0.3121187503 0 -1.8723226767 1.8007113331 -0.3057777331 0 1.329529133 1.8534854396 0.76038017 0 0.6726473171 1.303085155 1.360390266 0 -3.2156350215 1.887660849 0.4954984064 0 0.8144089554 2.0885936382 -0.067445934 0 1.7238816215 -1.9902520432 -0.5862705195 0 2.0865976194 -2.8169312499 -0.9249239137 0 3.1550004028 0.2570221484 0.0411891823 0 2.8307637846 -0.6444294511 -0.1648690027 0 -0.4172034239 -2.1579018484 1.1709452164 0 -0.5996511321 -2.868260069 1.79746048 0 -0.3649233552 0.5275070785 2.041143821 0 -1.2354124561 0.8085455504 1.7041430166 0 -0.3206035103 -0.4388533699 1.9033656918 0 -0.147192674 -0.3838344585 -2.0528178948 0 0.6017324863 -0.933008031 -1.7634852057 0 -0.9478148795 -0.8542360009 -1.7658622951 0 -0.3017507799 2.0953536098 -1.2791126406 0 -0.245969604 2.759994201 -1.9758621829 0 -0.2028460396 1.189788105 -1.7018982299 0 4.0746244032 0.2134105072 0.3208447037