Gaussian 16 GINC-DEPAZ08 LAMSABHI Optimization basicity/ CONF22 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3299,-1.2307,-.6389;-2.5347,-.3245,-.3079;-3.1733,-1.6852,-.7321;2.0516,1.1112,.6282;1.9999,-2.6498,-.8767;-.5944,-2.6644,1.6369;-2.5649,1.3007,.3031;-2.0783,1.1688,1.1278;1.2473,1.7426,.8016;.6173,1.2752,1.4611;-1.9042,1.6916,-.2894;.7215,1.8359,-.0787;1.6338,-1.7815,-.6784;.9456,-1.9279,.0084;3.1503,.154,.3803;3.7119,.5071,-.3195;-.4094,-1.8751,1.117;-1.1761,-1.7625,.5043;-.4061,.5358,2.3125;-.1628,.4983,3.2441;-.401,-.3952,1.9845;-.2232,-.5089,-2.3879;.4922,-.9822,-1.9243;-1.0322,-.8334,-1.9536;-.1632,1.8936,-1.2899;.1094,2.5531,-1.9374;-.1485,1.0108,-1.7552;2.6849,-.6186,-.0241; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228853/Gau-17435.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228853/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF22 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 18 7 9 15 13 17 8 11 10 12 19 25 14 28 17 16 28 18 21 20 21 23 24 27 26 27 0.9863 0.9625 1.7091 1.7365 1.0372 1.4782 0.9629 0.9632 0.9666 0.9698 1.0248 1.0296 1.5227 1.501 0.9833 1.6987 1.7515 0.9642 0.9884 0.9878 1.7154 0.9636 0.9872 0.9751 0.9739 1.6478 0.9636 0.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 8 4 4 10 5 5 14 4 4 16 6 6 6 14 14 18 10 10 20 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 18 18 8 11 11 10 12 12 14 28 28 16 28 28 14 18 21 18 21 21 20 21 21 24 27 27 26 27 27 106.5194 101.6275 120.6198 99.4258 98.6531 103.4932 107.861 107.9541 106.121 105.9997 117.4788 105.4248 108.5079 102.9911 105.286 117.7419 106.2115 115.7802 102.2028 110.0196 102.6587 112.944 105.5937 106.4484 103.6322 103.4034 100.0045 113.6896 109.4885 106.7349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 9 9 9 13 1 17 22 13 1 9 9 9 13 1 17 22 13 2 4 10 12 14 18 21 27 28 2 4 10 12 14 18 21 27 28 7 15 19 25 17 17 19 25 15 7 15 19 25 17 17 19 25 15 4 1 5 5 4 8 2 2 7 4 1 5 5 4 8 2 2 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2514 177.1773 178.8434 172.5313 171.2852 171.8838 174.0823 169.7639 179.6446 180.9518 185.4226 174.0177 170.7921 190.1006 187.7443 178.0177 180.2772 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 3 3 18 18 2 2 2 3 3 3 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 5 5 5 28 28 28 6 6 14 14 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 7 7 7 7 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 8 11 8 11 6 14 21 6 14 21 16 28 16 28 20 21 20 21 26 27 26 27 4 16 4 16 6 18 21 6 18 21 10 20 10 20 10 20 12 26 12 26 116.7279 -138.8035 -10.8734 93.5952 121.4699 -112.7901 -1.1962 4.1171 129.8571 -118.549 172.9923 61.9326 59.5794 -51.4804 77.0173 -39.3554 -168.9572 74.67 -85.9189 34.5298 159.8281 -79.7233 -172.3387 75.7767 -54.1292 -166.0138 13.1717 -102.9865 150.3157 -114.9595 128.8822 22.1844 149.5693 28.6371 11.2738 -109.6584 -95.1511 143.9167 -11.5291 113.5668 94.5179 -140.3862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 639.9763031061 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.74D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 35 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00273 0.00289 0.00359 0.00398 0.00400 0.00590 0.00829 0.00999 0.01139 0.01528 0.01818 0.01897 0.02082 0.02449 0.02580 0.02808 0.02934 0.03203 0.03331 0.03424 0.03502 0.04287 0.04415 0.04609 0.04976 0.05292 0.05462 0.06038 0.06257 0.06549 0.06825 0.07089 0.07417 0.07678 0.07847 0.08198 0.08429 0.08599 0.08968 0.09116 0.09236 0.10298 0.10521 0.10878 0.11226 0.11548 0.11883 0.12681 0.13961 0.14601 0.15636 0.16597 0.17356 0.31294 0.35955 0.39201 0.42073 0.43680 0.46921 0.48966 0.49433 0.49881 0.50792 0.51224 0.51897 0.54068 0.54399 0.54620 0.54678 0.54753 0.54903 0.55150 0.56122 0.57591 0.97726 2.42008 2.53939 -3.77428387e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 1.86506 1.82349 3.34530 3.35452 1.94743 2.87018 1.82437 1.82461 1.84218 1.84325 1.92407 1.92837 2.95566 2.93581 1.86084 3.27390 3.35819 1.82584 1.86761 1.86262 3.31727 1.82460 1.86533 1.84959 1.84888 3.22124 1.82444 1.87970 1.86363 1.79337 2.13376 1.71280 1.71946 1.81108 1.88075 1.87606 1.86819 1.85392 2.05591 1.89697 1.93398 1.80976 1.84842 2.06077 1.85603 2.04282 1.80392 1.89932 1.75735 2.02682 1.89354 1.87224 1.81183 1.83776 1.73617 2.04410 1.89465 1.87459 2.89648 3.08376 3.10434 3.09708 2.98826 2.94859 2.93264 2.98919 2.95912 3.13848 3.16516 3.23665 3.04205 2.95787 3.32529 3.29392 3.07204 3.10996 2.14431 -2.31694 -0.13604 1.68590 2.13969 -1.92075 -0.00384 0.05464 2.27738 -2.08889 3.01410 1.04220 1.02379 -0.94811 1.50720 -0.61699 -2.78595 1.37304 -1.50093 0.63928 2.79093 -1.35205 -3.05825 1.21382 -0.94648 -2.95760 0.22564 -1.82106 2.64022 -2.07152 2.16497 0.34307 2.63738 0.39849 0.19887 -2.04002 -1.65391 2.39038 -0.24246 2.02086 1.60923 -2.41064 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00025 0.00001 -0.00061 0.00206 -0.00021 0.00010 -0.00003 0.00000 0.00003 -0.00021 0.00002 0.00024 -0.00025 -0.00108 -0.00004 -0.00108 0.00035 -0.00007 -0.00003 0.00007 -0.00168 -0.00007 0.00011 0.00002 -0.00009 -0.00171 -0.00001 0.00016 -0.00038 -0.00015 -0.00302 -0.00090 -0.00027 0.00001 -0.00002 0.00036 0.00013 0.00013 0.00102 0.00054 0.00029 0.00094 0.00032 -0.00074 -0.00034 0.00179 -0.00071 0.00121 -0.00195 0.00090 -0.00109 0.00030 -0.00001 0.00218 -0.00183 -0.00213 -0.00282 -0.00026 0.00023 0.00026 0.00043 0.00003 -0.00100 0.00166 0.00066 0.00094 -0.00037 0.00013 -0.00031 -0.00014 0.00037 0.00034 -0.00062 -0.00072 0.00150 -0.00090 -0.00258 -0.00270 0.00150 0.00138 -0.00016 -0.00211 -0.00112 0.00213 0.00018 0.00117 0.00072 -0.00026 0.00034 -0.00064 0.00041 0.00023 0.00099 0.00082 0.00392 -0.00048 0.00367 -0.00073 0.00017 -0.00080 0.00127 0.00030 -0.00251 -0.00120 0.00089 -0.00414 -0.00283 -0.00074 0.00235 0.00193 0.00005 -0.00036 0.00115 0.00074 0.00164 -0.00345 0.00165 -0.00344 0.00023 -0.00002 0.00077 -0.00197 0.00017 -0.00002 0.00003 -0.00000 -0.00003 0.00019 0.00002 -0.00024 -0.00000 0.00103 0.00006 0.00106 -0.00046 0.00007 0.00002 -0.00009 0.00173 0.00006 -0.00014 -0.00002 0.00007 0.00183 0.00001 -0.00018 0.00042 0.00006 0.00341 0.00089 0.00045 -0.00003 -0.00004 -0.00034 -0.00010 -0.00011 -0.00126 -0.00038 -0.00025 -0.00080 -0.00030 0.00073 0.00033 -0.00181 0.00102 -0.00136 0.00185 -0.00096 0.00133 -0.00023 0.00003 -0.00231 0.00153 0.00232 0.00284 0.00025 -0.00011 -0.00043 -0.00046 -0.00013 0.00091 -0.00164 -0.00057 -0.00085 0.00037 -0.00019 0.00032 0.00018 -0.00041 -0.00044 0.00070 0.00074 -0.00143 0.00087 0.00294 0.00306 -0.00161 -0.00149 0.00020 0.00234 0.00121 -0.00234 -0.00021 -0.00133 -0.00073 0.00015 -0.00031 0.00057 -0.00028 -0.00037 -0.00087 -0.00096 -0.00392 0.00065 -0.00359 0.00098 -0.00016 0.00067 -0.00128 -0.00044 0.00244 0.00089 -0.00115 0.00420 0.00264 0.00061 -0.00240 -0.00212 0.00011 0.00038 -0.00127 -0.00099 -0.00162 0.00374 -0.00173 0.00364 -0.00003 -0.00000 0.00016 0.00009 -0.00004 0.00007 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00000 -0.00025 -0.00006 0.00001 -0.00002 -0.00011 -0.00001 -0.00001 -0.00002 0.00005 -0.00001 -0.00003 0.00000 -0.00002 0.00012 0.00000 -0.00002 0.00005 -0.00008 0.00040 -0.00000 0.00018 -0.00002 -0.00006 0.00002 0.00003 0.00001 -0.00024 0.00017 0.00004 0.00014 0.00002 0.00000 -0.00001 -0.00001 0.00031 -0.00015 -0.00010 -0.00007 0.00025 0.00008 0.00001 -0.00013 -0.00029 0.00020 0.00003 -0.00000 0.00012 -0.00017 -0.00003 -0.00010 -0.00009 0.00002 0.00009 0.00009 0.00001 -0.00006 0.00001 0.00004 -0.00004 -0.00010 0.00009 0.00002 0.00007 -0.00003 0.00036 0.00036 -0.00011 -0.00011 0.00004 0.00022 0.00009 -0.00021 -0.00002 -0.00016 -0.00001 -0.00011 0.00003 -0.00007 0.00012 -0.00014 0.00012 -0.00014 0.00001 0.00017 0.00008 0.00025 0.00000 -0.00013 -0.00000 -0.00013 -0.00007 -0.00031 -0.00026 0.00005 -0.00019 -0.00013 -0.00005 -0.00019 0.00016 0.00002 -0.00012 -0.00026 0.00001 0.00028 -0.00008 0.00020 1.86503 1.82348 3.34546 3.35461 1.94740 2.87025 1.82437 1.82462 1.84219 1.84322 1.92410 1.92837 2.95541 2.93575 1.86085 3.27388 3.35808 1.82584 1.86760 1.86261 3.31732 1.82459 1.86530 1.84959 1.84886 3.22136 1.82444 1.87969 1.86367 1.79329 2.13416 1.71280 1.71964 1.81106 1.88069 1.87608 1.86822 1.85394 2.05567 1.89713 1.93403 1.80990 1.84844 2.06077 1.85602 2.04281 1.80423 1.89917 1.75726 2.02675 1.89379 1.87231 1.81184 1.83763 1.73588 2.04431 1.89468 1.87459 2.89659 3.08359 3.10431 3.09698 2.98817 2.94862 2.93273 2.98928 2.95912 3.13842 3.16517 3.23669 3.04200 2.95777 3.32538 3.29394 3.07211 3.10992 2.14466 -2.31657 -0.13616 1.68579 2.13972 -1.92053 -0.00375 0.05442 2.27736 -2.08905 3.01409 1.04209 1.02382 -0.94818 1.50732 -0.61713 -2.78583 1.37290 -1.50092 0.63945 2.79101 -1.35181 -3.05825 1.21369 -0.94649 -2.95774 0.22556 -1.82138 2.63996 -2.07147 2.16478 0.34293 2.63733 0.39830 0.19903 -2.04000 -1.65402 2.39013 -0.24244 2.02115 1.60915 -2.41045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.000661 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.856980e-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 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 18 7 9 15 13 17 8 11 10 12 19 25 14 28 17 16 28 18 21 20 21 23 24 27 26 27 0.9869 0.9649 1.7703 1.7751 1.0305 1.5188 0.9654 0.9655 0.9748 0.9754 1.0182 1.0205 1.5641 1.5536 0.9847 1.7325 1.7771 0.9662 0.9883 0.9857 1.7554 0.9655 0.9871 0.9788 0.9784 1.7046 0.9655 0.9947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 2 2 8 4 4 10 5 5 14 4 4 16 6 6 6 14 14 18 10 10 20 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 18 18 8 11 11 10 12 12 14 28 28 16 28 28 14 18 21 18 21 21 20 21 21 24 27 27 26 27 27 106.778 102.7525 122.2555 98.1365 98.5175 103.7672 107.759 107.4904 107.0394 106.222 117.795 108.6882 110.809 103.6917 105.9069 118.0733 106.3427 117.0452 103.3572 108.8232 100.6889 116.1281 108.4921 107.2712 103.81 105.2957 99.4751 117.1185 108.5552 107.4059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 9 9 9 13 1 17 22 13 1 9 9 9 13 1 17 22 2 4 10 12 14 18 21 27 28 2 4 10 12 14 18 21 27 7 15 19 25 17 17 19 25 15 7 15 19 25 17 17 19 25 4 1 5 5 4 8 2 2 7 4 1 5 5 4 8 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 165.9558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.6866 177.8655 177.4494 171.2147 168.942 168.0281 171.2678 169.545 179.8215 181.3505 185.4463 174.2964 169.4735 190.5252 188.7278 176.0151 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 3 3 18 18 2 2 2 3 3 3 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 5 5 5 28 28 28 6 6 14 14 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 7 7 7 7 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 8 11 8 11 6 14 21 6 14 21 16 28 16 28 20 21 20 21 26 27 26 27 4 16 4 16 6 18 21 6 18 21 10 20 10 20 10 20 12 26 12 122.8597 -132.7507 -7.7947 96.595 122.5949 -110.051 -0.22 3.1304 130.4845 -119.6845 172.6954 59.7135 58.6591 -54.3227 86.3563 -35.351 -159.6232 78.6696 -85.9967 36.6281 159.9082 -77.467 -175.2248 69.5466 -54.2295 -169.4581 12.928 -104.3392 151.2736 -118.6892 124.0436 19.6563 151.111 22.8317 11.3945 -116.8848 -94.7618 136.9589 -13.8917 115.7868 92.2018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0282809533 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3299,-1.2307,-.6389;-2.5347,-.3245,-.3079;-3.1733,-1.6852,-.7321;2.0516,1.1112,.6282;1.9999,-2.6498,-.8767;-.5944,-2.6644,1.637;-2.5649,1.3007,.3032;-2.0783,1.1688,1.1278;1.2473,1.7426,.8016;.6173,1.2752,1.4611;-1.9042,1.6916,-.2894;.7215,1.8359,-.0787;1.6338,-1.7815,-.6784;.9456,-1.9279,.0084;3.1503,.154,.3803;3.7119,.5071,-.3195;-.4094,-1.8751,1.117;-1.1761,-1.7625,.5043;-.4061,.5358,2.3125;-.1628,.4983,3.2441;-.401,-.3952,1.9845;-.2232,-.5089,-2.3879;.4922,-.9822,-1.9243;-1.0322,-.8334,-1.9536;-.1632,1.8936,-1.2899;.1094,2.5531,-1.9374;-.1485,1.0108,-1.7553;2.6849,-.6186,-.0241; 0.000000 0.986266 0.000000 0.962544 1.561754 0.000000 5.127206 4.896153 6.080296 0.000000 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3.88403 3.90167 3.91511 3.92484 3.92768 3.94448 3.94895 3.95476 3.97457 4.95888 4.98972 5.01266 5.01688 5.03053 5.03759 5.05215 5.07432 5.17028 5.34813 5.38502 5.41127 5.42189 5.45756 5.48007 5.49887 5.51108 5.64211 5.64768 5.65877 5.66652 5.68218 5.68909 5.69293 5.71580 5.77864 5.80877 49.86267 49.90297 49.91233 49.92595 49.92659 49.93179 49.93670 49.93954 49.97175 1-A. 2.4080 2.7505 -3.9347 5.3709 -47.6912 -46.9508 -37.2442 -4.0739 10.4994 -10.6149 -3.7292 -2.9887 6.7179 -4.0739 10.4994 -10.6149 15.7529 37.6165 -37.3941 15.3519 52.3155 15.5271 5.5566 -27.7776 -31.8148 3.8919 -993.1017 -707.3467 -428.9555 -102.4830 131.5010 35.8985 -40.0136 28.4628 -83.4687 -279.5478 -279.9444 -177.5638 -19.2155 6.0625 -13.8976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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6.119027 4.685907 0.000000 2.992638 2.142722 3.630381 3.889571 5.825141 4.158425 0.974842 0.000000 4.835440 4.374826 5.765948 1.030538 4.827036 4.982292 3.619230 3.118927 0.000000 4.348577 3.863903 5.243531 1.654921 4.805138 4.241940 3.141166 2.437592 1.018172 0.000000 2.996274 2.148353 3.665334 3.876151 5.823304 5.017364 0.975403 1.534372 3.107814 2.896975 0.000000 4.356595 3.870744 5.272565 1.653919 4.820927 5.149405 3.141688 2.910597 1.020452 1.639179 2.427377 0.000000 4.056383 4.461257 4.878714 3.265644 0.965414 3.366465 5.238971 4.934650 3.901406 3.883363 4.910902 3.870670 0.000000 3.487851 3.906145 4.287221 3.395078 1.559755 2.388563 4.766303 4.381486 3.865694 3.591606 4.612825 3.906100 0.984714 0.000000 5.761888 5.723606 6.712744 1.518834 3.318102 4.990375 5.649591 5.148813 2.548194 2.994009 5.143954 3.010287 2.709998 3.126401 0.000000 6.339964 6.308452 7.289936 2.069554 3.680780 5.839553 6.209357 5.809494 3.043104 3.697892 5.587546 3.336875 3.173473 3.790789 0.966195 0.000000 2.734300 3.051042 3.408488 4.022323 3.261052 0.965544 3.955513 3.449244 4.109428 3.426343 4.171740 4.209393 2.744125 1.777078 4.272472 5.096899 0.000000 1.770258 2.208893 2.426575 4.397984 3.625220 1.561850 3.428500 3.136447 4.342465 3.698721 3.692810 4.221239 3.078107 2.222349 4.807574 5.549830 0.985658 0.000000 3.855675 3.376761 4.611160 3.066381 5.123030 3.334672 2.852052 1.908529 2.579041 1.564070 3.108208 2.988109 4.287612 3.648797 4.114662 4.957947 2.721806 3.003280 0.000000 4.685820 4.219959 5.373244 3.591589 5.730299 3.681265 3.625724 2.651435 3.154822 2.169946 3.963255 3.745635 4.957116 4.286372 4.552810 5.434174 3.271147 3.694311 0.965536 0.000000 3.355169 3.117365 4.108124 3.257546 4.399582 2.356934 3.148298 2.324701 3.027326 2.097622 3.423649 3.349373 3.641886 2.872722 4.010260 4.896609 1.755423 2.166765 0.987092 1.572430 0.000000 2.808858 3.103061 3.537577 4.085936 3.417635 4.576062 3.973832 4.229532 4.162284 4.277201 3.442405 3.455180 2.816103 3.022981 4.375213 4.566872 3.762965 3.292392 4.754904 5.693592 4.370066 0.000000 3.118476 3.492615 3.920439 3.634588 2.460244 4.079370 4.363215 4.406571 3.922869 4.022434 3.884748 3.416870 1.851206 2.189166 3.658889 3.902978 3.285164 3.047015 4.521642 5.402831 4.033400 0.978761 0.000000 1.851928 2.260718 2.560233 4.418765 3.703544 4.030925 3.442236 3.736450 4.360420 4.254427 3.123719 3.699725 3.100205 2.994530 4.849363 5.197796 3.273813 2.608246 4.412724 5.348607 3.964412 0.978386 1.540252 0.000000 3.869478 3.388602 4.683936 3.053281 5.146429 5.614992 2.848880 3.113841 2.570374 2.975856 1.901707 1.553564 4.246992 4.345398 4.131447 4.286231 4.658905 4.347008 3.942418 4.827552 4.160730 2.690559 3.084909 2.963839 0.000000 4.691768 4.224170 5.450678 3.591104 5.761655 6.551545 3.617628 3.968180 3.160466 3.744903 2.642588 2.170960 4.908664 5.138433 4.588473 4.552401 5.592859 5.275031 4.834477 5.683486 5.102532 3.197976 3.663734 3.624838 0.965455 0.000000 3.352510 3.112337 4.174715 3.247729 4.421839 5.181175 3.132669 3.418229 3.021752 3.333586 2.307217 2.094393 3.584919 3.745255 4.031790 4.184611 4.240347 3.865391 4.150722 5.088811 4.131551 1.704604 2.178049 2.100477 0.994695 1.579895 0.000000 5.127867 5.236193 6.052700 1.998544 2.343788 4.336872 5.459831 5.017060 2.924055 3.191777 4.998870 3.185484 1.732473 2.250418 0.988295 1.560026 3.633330 4.138017 4.079536 4.621278 3.757509 3.710827 2.883615 4.162690 4.054978 4.599828 3.729737 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:-2.3819,1.2754,.169;-2.5273,.3019,.0961;-3.2538,1.6887,.1594;2.0366,-1.2727,-.1642;1.9974,2.8381,.1383;-.5657,2.1738,-2.4009;-2.3548,-1.4593,-.0435;-1.7888,-1.48,-.8369;1.2322,-1.9162,-.1959;.64,-1.6349,-.9748;-1.7296,-1.602,.6914;.6915,-1.7734,.6577;1.6178,1.9505,.1516;.9623,1.9206,-.5826;3.1641,-.2553,-.1444;3.7214,-.3758,.6356;-.3873,1.5568,-1.68;-1.1755,1.5856,-1.0889;-.3671,-1.1378,-2.0634;-.2062,-1.4463,-2.964;-.3448,-.1511,-2.0832;-.3121,1.2174,2.0669;.4256,1.5266,1.5029;-1.1042,1.3477,1.5075;-.2383,-1.4644,1.8634;-.0375,-1.9056,2.6983;-.2215,-.4844,2.033;2.6989,.6069,-.0143; 0.8127445 0.6746125 0.6205950 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= 1.80D-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 9.47392140e-01 1.08214082e+00 -1.54804648e+00 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 0.001740883 -0.000174016 -0.001896787 -0.000900011 0.001011503 0.000181861 -0.002096688 -0.001466930 -0.000442142 -0.002027608 0.001639406 0.000622283 0.001272673 -0.002284798 -0.000806811 -0.000016439 -0.002100118 0.001658302 -0.002745141 0.000003210 -0.000597689 0.002584580 -0.000441883 0.004272624 -0.000207430 0.000888710 0.000350266 0.001066383 0.000717105 -0.000850698 0.003474318 0.001689185 -0.002628240 0.000773692 -0.000118884 0.001550619 0.000027310 0.001648495 -0.001414652 -0.001633181 -0.000419599 0.001546707 0.002098691 -0.000656490 0.000820197 0.002052631 0.000929450 -0.001019081 0.001122610 0.000652366 -0.000753953 -0.001007657 -0.000026112 -0.000582619 -0.002470556 0.001379158 -0.000351001 0.000127812 0.000233215 0.002250757 -0.000109987 -0.001634102 -0.000217820 0.000297114 0.000305079 -0.002520451 0.002609157 -0.001830000 0.001515569 -0.002728376 -0.001269702 0.001745870 -0.002648026 0.000425609 0.000316416 0.000281098 0.001691233 -0.001404654 -0.000299171 0.000553208 -0.000554110 -0.000638683 -0.001344298 -0.000790763 0.004272624 0.001489384 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.775469979935 -688.775476939105 -0.000006959169 -688.775476921556 0.000000017548 -688.775477027595 -0.000000106038 -688.775477028955 -0.000000001360 -688.775477029045 -0.000000000090 -688.775477029052 -0.000000000006 -688.775477029 7 6.863576054524e+02 -2.890193918895e+03 8.765148628340e+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) PT33925S Tue Aug 1 13:08:45 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 -0.782181 0.410907 0.362084 0.514558 0.351831 0.351204 -0.634323 0.329071 -0.674623 0.482600 0.337037 0.494840 -0.715149 0.384443 -0.729239 0.330795 -0.729227 0.425481 -0.761390 0.361826 0.426542 -0.703043 0.365481 0.358211 -0.785974 0.357703 0.442987 0.427547 1.00000 -19.17817 -19.14412 -19.14077 -19.13902 -19.13855 -19.13626 -19.13333 -19.12242 -19.12020 -1.08339 -1.03812 -1.03284 -1.03134 -1.02239 -1.02014 -1.01462 -1.00789 -0.99982 -0.57768 -0.57725 -0.55975 -0.55089 -0.54993 -0.54774 -0.54272 -0.53504 -0.52825 -0.52561 -0.45607 -0.44064 -0.42425 -0.41887 -0.41448 -0.40401 -0.39745 -0.39302 -0.37679 -0.34598 -0.34153 -0.34044 -0.33821 -0.33255 -0.33086 -0.32400 -0.32323 0.00029 0.03812 0.04217 0.04633 0.06887 0.07780 0.08761 0.09956 0.10407 0.10811 0.12687 0.13001 0.13380 0.14068 0.14340 0.15102 0.15311 0.16286 0.16947 0.17583 0.18574 0.19082 0.20492 0.20768 0.20950 0.21160 0.22141 0.23098 0.23690 0.24152 0.24742 0.24914 0.25572 0.25876 0.26259 0.26699 0.27051 0.27506 0.28322 0.28439 0.28757 0.29914 0.30264 0.30427 0.31244 0.32378 0.35144 0.40076 0.41864 0.43180 0.44192 0.45751 0.46809 0.47373 0.48926 0.50626 0.52272 0.52690 0.53838 0.54286 0.54996 0.56458 0.56622 0.57526 0.57916 0.58703 0.59725 0.61205 0.63098 0.64277 0.65152 0.66164 0.67037 0.68619 0.91484 0.93145 0.93914 0.94908 0.95615 0.96038 0.98831 0.99056 1.00364 1.01365 1.01696 1.02638 1.03638 1.04268 1.04843 1.05469 1.06615 1.07433 1.07613 1.08834 1.10093 1.10938 1.11920 1.12012 1.13229 1.15447 1.18752 1.19099 1.20900 1.25085 1.25310 1.27489 1.28346 1.29246 1.30241 1.30300 1.32052 1.33124 1.34855 1.37876 1.38479 1.39211 1.39704 1.42036 1.42701 1.44943 1.46980 1.47918 1.49156 1.50840 1.51407 1.52985 1.54348 1.56894 1.58564 1.59773 1.60426 1.61204 1.62649 1.64985 1.66913 1.67325 1.70153 1.70496 1.73724 1.74542 1.76515 1.77598 1.79702 1.82350 1.85182 1.86921 1.88341 2.00505 2.02554 2.03607 2.04133 2.04528 2.05657 2.16430 2.17065 2.21256 2.25188 2.29569 2.30729 2.31739 2.34198 2.35979 2.37753 2.40156 2.41683 2.41914 2.46488 2.54274 2.55603 2.56398 2.57661 2.60339 2.63082 2.66785 2.67599 2.68962 2.70371 2.74019 2.74915 2.76321 2.78235 2.80597 2.84130 2.85564 2.87538 2.89590 3.06918 3.08134 3.09490 3.10040 3.10529 3.11885 3.12340 3.13951 3.15066 3.15267 3.16428 3.16751 3.16914 3.18067 3.19759 3.20505 3.27580 3.28090 3.29593 3.30150 3.30585 3.31097 3.32302 3.33899 3.35513 3.40448 3.53143 3.66323 3.68086 3.70412 3.70545 3.71310 3.74034 3.74645 3.75602 3.84963 3.87122 3.90790 3.91107 3.91718 3.92045 3.93712 3.94254 3.94584 3.96933 4.95837 4.98947 5.00967 5.01953 5.03311 5.04260 5.05201 5.06987 5.14456 5.34630 5.38869 5.39751 5.42510 5.45514 5.46900 5.49904 5.51479 5.63530 5.64143 5.65218 5.65694 5.67379 5.67812 5.70307 5.72190 5.74121 5.75920 49.85509 49.89910 49.91654 49.91941 49.92367 49.92679 49.93276 49.93719 49.97056 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 -0.767353 0.396239 0.363175 0.512341 0.352030 0.354770 -0.689384 0.353517 -0.633313 0.477795 0.356695 0.483047 -0.708842 0.381204 -0.730340 0.332695 -0.716369 0.405038 -0.754217 0.373476 0.410399 -0.716011 0.365500 0.364412 -0.777029 0.369054 0.421955 0.419515 1.00000 1.04437123e+00 1.17392753e+00 -1.37970412e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6545 2.9838 -3.5069 5.3149 -46.6547 -42.3680 -40.3626 -6.7499 10.0065 -11.9761 -3.5263 0.7604 2.7659 -6.7499 10.0065 -11.9761 18.5045 49.5082 -52.0316 16.9878 50.6189 27.0490 0.8275 -31.1064 -16.5976 2.3592 -912.0378 -690.1386 -478.8097 -124.1671 100.6100 24.7090 -68.3882 34.0414 -86.4917 -271.5000 -288.2020 -162.0241 -11.9599 19.5888 -10.5515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.775477 1.384E-9 9.85E-6 -2.1882187,5.6180107,-3.4297921,7.2442721,-5.6370486,-7.5637697 C01 [X(H19O9)] 1.0063285 -1.5197077 1.0247887 -0.000009900 0.000002662 -0.000009767 0.000004632 -0.000004074 -0.000012999 -0.000000289 0.000013067 -0.000026036 -0.000012557 0.000006329 0.000018093 0.000006192 -0.000003343 0.000010192 -0.000013216 -0.000001080 -0.000004663 0.000011894 0.000006551 -0.000017803 -0.000006028 0.000006528 -0.000012501 0.000010397 -0.000005230 0.000004433 -0.000009850 -0.000006125 0.000014113 0.000003033 0.000007816 -0.000000601 0.000003315 -0.000002429 0.000001843 -0.000005279 0.000003932 0.000011165 -0.000008302 -0.000005671 0.000009996 0.000002026 -0.000007173 0.000019338 0.000004604 -0.000012265 0.000020196 -0.000008090 -0.000004118 -0.000012991 -0.000009265 0.000015052 -0.000001326 -0.000006092 -0.000000040 -0.000017580 -0.000013543 -0.000006051 0.000000158 -0.000016338 -0.000000973 -0.000000610 0.000015778 -0.000009384 -0.000009292 0.000004728 0.000001936 0.000001270 0.000013184 0.000017746 -0.000002647 0.000008061 0.000004159 0.000005116 0.000019067 0.000001447 0.000000684 0.000008876 -0.000000858 0.000005394 0.000002962 -0.000018409 0.000006826 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:-2.3611,-1.1818,-.6259;-2.5218,-.2707,-.2822;-3.2273,-1.5817,-.7706;2.0079,1.1694,.603;2.0339,-2.6805,-.8698;-.6324,-2.779,1.648;-2.3777,1.376,.3647;-1.8426,1.1684,1.1527;1.1947,1.7753,.786;.5769,1.2808,1.4267;-1.7269,1.7251,-.2725;.6887,1.8834,-.0936;1.6436,-1.8273,-.6426;.9603,-2.0109,.0422;3.1485,.2024,.3369;3.7336,.5431,-.3525;-.4347,-1.9804,1.1427;-1.1995,-1.839,.5371;-.4643,.4899,2.285;-.3419,.5265,3.2421;-.4299,-.4607,2.0213;-.2215,-.577,-2.3423;.4982,-1.0342,-1.8618;-1.0325,-.8639,-1.8763;-.1904,1.933,-1.3736;.0363,2.596,-2.0377;-.1544,1.0433,-1.8169;2.6999,-.5866,-.0541; Gaussian 16 GINC-DEPAZ08 LAMSABHI Optimization basicity/ CONF22 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3611,-1.1818,-.6259;-2.5218,-.2707,-.2822;-3.2273,-1.5817,-.7706;2.0079,1.1694,.603;2.0339,-2.6805,-.8698;-.6324,-2.779,1.648;-2.3777,1.376,.3647;-1.8426,1.1684,1.1527;1.1946,1.7753,.786;.5769,1.2808,1.4267;-1.7269,1.7251,-.2725;.6887,1.8834,-.0936;1.6436,-1.8273,-.6426;.9603,-2.0109,.0422;3.1485,.2024,.3369;3.7336,.5431,-.3525;-.4347,-1.9804,1.1427;-1.1995,-1.839,.5371;-.4643,.4899,2.285;-.3419,.5265,3.2421;-.4299,-.4607,2.0213;-.2215,-.577,-2.3423;.4982,-1.0342,-1.8618;-1.0325,-.8639,-1.8763;-.1904,1.933,-1.3736;.0363,2.596,-2.0377;-.1544,1.0433,-1.8169;2.6999,-.5866,-.0541; Optimization basicity/ CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF22/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 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 18 7 9 15 13 17 8 11 10 12 19 25 14 28 17 16 28 18 21 20 21 23 24 27 26 27 0.9869 0.9649 1.7703 1.7751 1.0305 1.5188 0.9654 0.9655 0.9748 0.9754 1.0182 1.0205 1.5641 1.5536 0.9847 1.7325 1.7771 0.9662 0.9883 0.9857 1.7554 0.9655 0.9871 0.9788 0.9784 1.7046 0.9655 0.9947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 8 4 4 10 5 5 14 4 4 16 6 6 6 14 14 18 10 10 20 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 18 18 8 11 11 10 12 12 14 28 28 16 28 28 14 18 21 18 21 21 20 21 21 24 27 27 26 27 27 106.778 102.7525 122.2555 98.1365 98.5175 103.7672 107.759 107.4904 107.0394 106.222 117.795 108.6882 110.809 103.6917 105.9069 118.0733 106.3427 117.0452 103.3572 108.8232 100.6889 116.1281 108.4921 107.2712 103.81 105.2957 99.4751 117.1185 108.5552 107.4059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 9 9 9 13 1 17 22 13 1 9 9 9 13 1 17 22 13 2 4 10 12 14 18 21 27 28 2 4 10 12 14 18 21 27 28 7 15 19 25 17 17 19 25 15 7 15 19 25 17 17 19 25 15 4 1 5 5 4 8 2 2 7 4 1 5 5 4 8 2 2 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.9558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.6866 177.8655 177.4494 171.2147 168.942 168.0281 171.2678 169.545 179.8215 181.3505 185.4463 174.2964 169.4735 190.5252 188.7278 176.0151 178.1874 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 3 3 18 18 2 2 2 3 3 3 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 5 5 5 28 28 28 6 6 14 14 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 7 7 7 7 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 8 11 8 11 6 14 21 6 14 21 16 28 16 28 20 21 20 21 26 27 26 27 4 16 4 16 6 18 21 6 18 21 10 20 10 20 10 20 12 26 12 26 122.8597 -132.7507 -7.7947 96.595 122.5949 -110.051 -0.22 3.1304 130.4845 -119.6845 172.6954 59.7135 58.6591 -54.3227 86.3563 -35.351 -159.6232 78.6696 -85.9967 36.6281 159.9082 -77.467 -175.2248 69.5466 -54.2295 -169.4581 12.928 -104.3392 151.2736 -118.6892 124.0436 19.6563 151.111 22.8317 11.3945 -116.8848 -94.7618 136.9589 -13.8917 115.7868 92.2018 -138.1197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00114 0.00121 0.00142 0.00170 0.00203 0.00267 0.00315 0.00366 0.00457 0.00595 0.00675 0.00697 0.00817 0.00884 0.01004 0.01050 0.01096 0.01198 0.01232 0.01299 0.01391 0.01457 0.01502 0.01551 0.01631 0.01668 0.01839 0.01878 0.01910 0.02035 0.02226 0.02339 0.02476 0.02550 0.02644 0.03013 0.03150 0.03290 0.03681 0.04449 0.04772 0.04981 0.05581 0.05814 0.06100 0.06376 0.06480 0.06724 0.07186 0.07433 0.07902 0.08837 0.09570 0.11117 0.26866 0.32295 0.34201 0.37052 0.38140 0.43011 0.43495 0.44179 0.44437 0.45023 0.45496 0.45796 0.47234 0.47614 0.49541 0.52387 0.52555 0.52623 0.52636 0.52666 0.52801 1.01603 1.74518 2.31842 Angle between quadratic step and forces= 66.35 degrees. 1 2 0.00071008 0.00000052 0.00000040 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 1.86506 1.82349 3.34530 3.35452 1.94743 2.87018 1.82437 1.82461 1.84218 1.84325 1.92407 1.92837 2.95566 2.93581 1.86084 3.27390 3.35819 1.82584 1.86761 1.86262 3.31727 1.82460 1.86533 1.84959 1.84888 3.22124 1.82444 1.87970 1.86363 1.79337 2.13376 1.71280 1.71946 1.81108 1.88075 1.87606 1.86819 1.85392 2.05591 1.89697 1.93398 1.80976 1.84842 2.06077 1.85603 2.04282 1.80392 1.89932 1.75735 2.02682 1.89354 1.87224 1.81183 1.83776 1.73617 2.04410 1.89465 1.87459 2.89648 3.08376 3.10434 3.09708 2.98826 2.94859 2.93264 2.98919 2.95912 3.13848 3.16516 3.23665 3.04205 2.95787 3.32529 3.29392 3.07204 3.10996 2.14431 -2.31694 -0.13604 1.68590 2.13969 -1.92075 -0.00384 0.05464 2.27738 -2.08889 3.01410 1.04220 1.02379 -0.94811 1.50720 -0.61699 -2.78595 1.37304 -1.50093 0.63928 2.79093 -1.35205 -3.05825 1.21382 -0.94648 -2.95760 0.22564 -1.82106 2.64022 -2.07152 2.16497 0.34307 2.63738 0.39849 0.19887 -2.04002 -1.65391 2.39038 -0.24246 2.02086 1.60923 -2.41064 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 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-0.00001 -0.00023 0.00006 0.00001 -0.00006 0.00003 0.00043 0.00015 0.00001 -0.00001 0.00017 0.00001 -0.00011 -0.00022 0.00034 -0.00034 0.00008 0.00008 0.00197 0.00200 0.00003 0.00006 -0.00027 0.00049 -0.00027 -0.00133 -0.00057 -0.00132 -0.00053 -0.00049 -0.00036 -0.00032 -0.00080 -0.00073 -0.00085 -0.00078 0.00052 0.00030 0.00066 0.00044 0.00014 0.00002 0.00016 0.00003 -0.00019 -0.00105 -0.00104 0.00041 -0.00046 -0.00045 -0.00008 0.00013 0.00081 0.00102 -0.00006 0.00014 0.00027 0.00002 0.00016 -0.00009 1.86502 1.82348 3.34545 3.35476 1.94727 2.87080 1.82437 1.82461 1.84216 1.84323 1.92420 1.92839 2.95508 2.93578 1.86086 3.27361 3.35775 1.82584 1.86764 1.86259 3.31689 1.82461 1.86536 1.84957 1.84889 3.22141 1.82445 1.87970 1.86366 1.79333 2.13531 1.71290 1.71966 1.81107 1.88065 1.87606 1.86814 1.85396 2.05489 1.89770 1.93416 1.80964 1.84840 2.06090 1.85608 2.04279 1.80486 1.89851 1.75727 2.02656 1.89387 1.87212 1.81188 1.83776 1.73554 2.04404 1.89448 1.87454 2.89646 3.08354 3.10440 3.09709 2.98820 2.94862 2.93308 2.98934 2.95913 3.13847 3.16533 3.23666 3.04194 2.95765 3.32563 3.29358 3.07212 3.11003 2.14627 -2.31494 -0.13602 1.68596 2.13941 -1.92026 -0.00410 0.05330 2.27681 -2.09021 3.01358 1.04171 1.02344 -0.94843 1.50640 -0.61772 -2.78679 1.37227 -1.50041 0.63958 2.79158 -1.35162 -3.05810 1.21384 -0.94633 -2.95757 0.22545 -1.82212 2.63918 -2.07111 2.16451 0.34262 2.63731 0.39862 0.19968 -2.03901 -1.65397 2.39053 -0.24218 2.02088 1.60938 -2.41074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.002912 0.000710 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.840625e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 638.5633258975 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) -0.0281891819 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986947 0.000000 0.964948 1.566847 0.000000 5.111457 4.834854 6.071492 0.000000 4.649932 5.187180 5.375646 4.122099 0.000000 3.272635 3.686054 3.743876 4.863491 3.668552 0.000000 2.743054 1.775135 3.280110 4.396991 6.119027 4.685907 0.000000 2.992638 2.142722 3.630381 3.889571 5.825141 4.158425 0.974842 0.000000 4.835440 4.374826 5.765948 1.030538 4.827036 4.982292 3.619230 3.118927 0.000000 4.348577 3.863903 5.243531 1.654921 4.805138 4.241940 3.141166 2.437592 1.018172 0.000000 2.996274 2.148353 3.665334 3.876151 5.823304 5.017364 0.975403 1.534372 3.107814 2.896975 0.000000 4.356595 3.870744 5.272565 1.653919 4.820927 5.149405 3.141688 2.910597 1.020452 1.639179 2.427377 0.000000 4.056383 4.461257 4.878714 3.265644 0.965414 3.366465 5.238971 4.934650 3.901406 3.883363 4.910902 3.870670 0.000000 3.487851 3.906145 4.287221 3.395078 1.559755 2.388563 4.766303 4.381486 3.865694 3.591606 4.612825 3.906100 0.984714 0.000000 5.761888 5.723606 6.712744 1.518834 3.318102 4.990375 5.649591 5.148813 2.548194 2.994009 5.143954 3.010287 2.709998 3.126401 0.000000 6.339964 6.308452 7.289936 2.069554 3.680780 5.839553 6.209357 5.809494 3.043104 3.697892 5.587546 3.336875 3.173473 3.790789 0.966195 0.000000 2.734300 3.051042 3.408488 4.022323 3.261052 0.965544 3.955513 3.449244 4.109428 3.426343 4.171740 4.209393 2.744125 1.777078 4.272472 5.096899 0.000000 1.770258 2.208893 2.426575 4.397984 3.625220 1.561850 3.428500 3.136447 4.342465 3.698721 3.692810 4.221239 3.078107 2.222349 4.807574 5.549830 0.985658 0.000000 3.855675 3.376761 4.611160 3.066381 5.123030 3.334672 2.852052 1.908529 2.579041 1.564070 3.108208 2.988109 4.287612 3.648797 4.114662 4.957947 2.721806 3.003280 0.000000 4.685820 4.219959 5.373244 3.591589 5.730299 3.681265 3.625724 2.651435 3.154822 2.169946 3.963255 3.745635 4.957116 4.286372 4.552810 5.434174 3.271147 3.694311 0.965536 0.000000 3.355169 3.117365 4.108124 3.257546 4.399582 2.356934 3.148298 2.324701 3.027326 2.097622 3.423649 3.349373 3.641886 2.872722 4.010260 4.896609 1.755423 2.166765 0.987092 1.572430 0.000000 2.808858 3.103061 3.537577 4.085936 3.417635 4.576062 3.973832 4.229532 4.162284 4.277201 3.442405 3.455180 2.816103 3.022981 4.375213 4.566872 3.762965 3.292392 4.754904 5.693592 4.370066 0.000000 3.118476 3.492615 3.920439 3.634588 2.460244 4.079370 4.363215 4.406571 3.922869 4.022434 3.884748 3.416870 1.851206 2.189166 3.658889 3.902978 3.285164 3.047015 4.521642 5.402831 4.033400 0.978761 0.000000 1.851928 2.260718 2.560233 4.418765 3.703544 4.030925 3.442236 3.736450 4.360420 4.254427 3.123719 3.699725 3.100205 2.994530 4.849363 5.197796 3.273813 2.608246 4.412724 5.348607 3.964412 0.978386 1.540252 0.000000 3.869478 3.388602 4.683936 3.053281 5.146429 5.614992 2.848880 3.113841 2.570374 2.975856 1.901707 1.553564 4.246992 4.345398 4.131447 4.286231 4.658905 4.347008 3.942418 4.827552 4.160730 2.690559 3.084909 2.963839 0.000000 4.691768 4.224170 5.450678 3.591104 5.761655 6.551545 3.617628 3.968180 3.160466 3.744903 2.642588 2.170960 4.908664 5.138433 4.588473 4.552401 5.592859 5.275031 4.834477 5.683486 5.102532 3.197976 3.663734 3.624838 0.965455 0.000000 3.352510 3.112337 4.174715 3.247729 4.421839 5.181175 3.132669 3.418229 3.021752 3.333586 2.307217 2.094393 3.584919 3.745255 4.031790 4.184611 4.240347 3.865391 4.150722 5.088811 4.131551 1.704604 2.178049 2.100477 0.994695 1.579895 0.000000 5.127867 5.236193 6.052700 1.998544 2.343788 4.336872 5.459831 5.017060 2.924055 3.191777 4.998870 3.185484 1.732473 2.250418 0.988295 1.560026 3.633330 4.138017 4.079536 4.621278 3.757509 3.710827 2.883615 4.162690 4.054978 4.599828 3.729737 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:-2.3819,1.2754,.169;-2.5273,.3019,.0961;-3.2538,1.6887,.1594;2.0366,-1.2727,-.1642;1.9974,2.8381,.1383;-.5657,2.1738,-2.4009;-2.3548,-1.4593,-.0435;-1.7888,-1.48,-.8369;1.2322,-1.9162,-.1959;.64,-1.6349,-.9748;-1.7296,-1.602,.6914;.6915,-1.7734,.6577;1.6178,1.9505,.1516;.9623,1.9206,-.5826;3.1641,-.2553,-.1444;3.7214,-.3758,.6356;-.3873,1.5568,-1.68;-1.1755,1.5856,-1.0889;-.3671,-1.1378,-2.0634;-.2062,-1.4463,-2.964;-.3448,-.1511,-2.0832;-.3121,1.2174,2.0669;.4256,1.5266,1.5029;-1.1042,1.3477,1.5075;-.2383,-1.4644,1.8634;-.0375,-1.9056,2.6983;-.2215,-.4844,2.033;2.6989,.6069,-.0143; 0.8127445 0.6746125 0.6205950 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.80D-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 -688.775477029072 -688.775477029 1 6.863576081459e+02 -2.890193919794e+03 8.765148610401e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.66D+01 1.20D+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= 9.73D-01 1.24D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.01D-02 1.08D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.49D-05 5.05D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.15D-08 1.99D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.22D-11 5.60D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.89D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.760 0.480 97.478 0.561 -0.495 95.983 90.632 0.037 90.669 1.019 -1.023 90.362 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8368.799S Tue Aug 1 13:26:21 2023 -19.17817 -19.14412 -19.14077 -19.13902 -19.13855 -19.13626 -19.13333 -19.12242 -19.12020 -1.08339 -1.03812 -1.03284 -1.03134 -1.02239 -1.02014 -1.01462 -1.00789 -0.99982 -0.57768 -0.57725 -0.55975 -0.55089 -0.54993 -0.54774 -0.54272 -0.53504 -0.52825 -0.52561 -0.45607 -0.44064 -0.42425 -0.41887 -0.41448 -0.40401 -0.39745 -0.39302 -0.37679 -0.34598 -0.34153 -0.34044 -0.33821 -0.33255 -0.33086 -0.32400 -0.32323 0.00029 0.03812 0.04217 0.04633 0.06887 0.07780 0.08761 0.09956 0.10407 0.10811 0.12687 0.13001 0.13380 0.14068 0.14340 0.15102 0.15311 0.16286 0.16947 0.17583 0.18574 0.19082 0.20492 0.20768 0.20950 0.21160 0.22141 0.23098 0.23690 0.24152 0.24742 0.24914 0.25572 0.25876 0.26259 0.26699 0.27051 0.27506 0.28322 0.28439 0.28757 0.29914 0.30264 0.30427 0.31244 0.32378 0.35144 0.40076 0.41864 0.43180 0.44192 0.45751 0.46809 0.47373 0.48926 0.50626 0.52272 0.52690 0.53838 0.54286 0.54996 0.56458 0.56622 0.57526 0.57916 0.58703 0.59725 0.61205 0.63098 0.64277 0.65152 0.66164 0.67037 0.68619 0.91484 0.93145 0.93914 0.94908 0.95615 0.96038 0.98831 0.99056 1.00364 1.01365 1.01696 1.02638 1.03638 1.04268 1.04843 1.05469 1.06615 1.07433 1.07613 1.08834 1.10093 1.10938 1.11920 1.12012 1.13229 1.15447 1.18752 1.19099 1.20900 1.25085 1.25310 1.27489 1.28346 1.29246 1.30241 1.30300 1.32052 1.33124 1.34855 1.37876 1.38479 1.39211 1.39704 1.42036 1.42701 1.44943 1.46980 1.47918 1.49156 1.50840 1.51407 1.52985 1.54348 1.56894 1.58564 1.59773 1.60426 1.61204 1.62649 1.64985 1.66913 1.67325 1.70153 1.70496 1.73724 1.74542 1.76515 1.77598 1.79702 1.82350 1.85182 1.86921 1.88341 2.00505 2.02554 2.03607 2.04133 2.04528 2.05657 2.16430 2.17065 2.21256 2.25188 2.29569 2.30729 2.31739 2.34198 2.35979 2.37753 2.40156 2.41683 2.41914 2.46488 2.54274 2.55603 2.56398 2.57661 2.60339 2.63082 2.66785 2.67599 2.68962 2.70371 2.74019 2.74915 2.76321 2.78235 2.80597 2.84130 2.85564 2.87538 2.89590 3.06918 3.08134 3.09490 3.10040 3.10529 3.11885 3.12340 3.13951 3.15066 3.15267 3.16428 3.16751 3.16914 3.18067 3.19759 3.20505 3.27580 3.28090 3.29593 3.30150 3.30585 3.31097 3.32302 3.33899 3.35513 3.40448 3.53143 3.66323 3.68086 3.70412 3.70545 3.71310 3.74034 3.74645 3.75602 3.84963 3.87122 3.90790 3.91107 3.91718 3.92045 3.93712 3.94254 3.94584 3.96933 4.95837 4.98947 5.00967 5.01953 5.03311 5.04260 5.05201 5.06987 5.14456 5.34630 5.38869 5.39751 5.42510 5.45514 5.46900 5.49904 5.51479 5.63530 5.64143 5.65218 5.65694 5.67379 5.67812 5.70307 5.72190 5.74121 5.75920 49.85509 49.89910 49.91654 49.91941 49.92367 49.92679 49.93276 49.93719 49.97056 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 -0.767353 0.396239 0.363175 0.512341 0.352030 0.354770 -0.689385 0.353517 -0.633313 0.477795 0.356695 0.483047 -0.708842 0.381204 -0.730340 0.332695 -0.716369 0.405039 -0.754217 0.373476 0.410399 -0.716011 0.365501 0.364412 -0.777029 0.369054 0.421955 0.419515 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 -0.007939 0.020827 0.839870 0.024392 0.021871 0.043440 0.029658 0.013901 0.013981 1.00000 1.04437134e+00 1.17392773e+00 -1.37970437e+00 9.77597626e+01 4.80149920e-01 9.74778369e+01 5.60720219e-01 -4.94519721e-01 9.59831073e+01 -8.5411 -0.0012 -0.0009 -0.0005 6.4781 12.4424 47.0874 58.7636 65.7193 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 47.0259 58.6057 65.6768 71.0070 79.5741 82.7388 100.1299 125.0814 159.7858 178.3575 180.5150 189.3522 195.5626 208.4283 218.3266 232.1240 242.6591 245.1613 267.5041 287.4066 291.2826 299.5644 305.4720 316.0259 322.2614 339.8090 357.4151 412.9262 448.0967 458.7358 470.3713 483.2338 511.8712 524.8468 534.9654 584.3593 641.5421 665.3485 686.3584 715.4863 748.1031 764.0634 803.4713 843.7832 867.4775 888.0530 988.0093 1008.3946 1358.2963 1589.5106 1591.7691 1600.4212 1604.3481 1617.8255 1624.5837 1644.5327 1654.5821 1727.1640 1735.9850 2517.0635 2690.7917 2852.7498 3196.8028 3323.3435 3327.1192 3355.5297 3388.2148 3441.0854 3526.0337 3554.0264 3595.2014 3636.4236 3817.3677 3824.8807 3825.8245 3827.1275 3828.9344 3833.8079 5.2926 5.8392 6.5692 6.2062 6.0941 5.0207 6.2717 6.3626 4.0132 3.7438 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0.000005116 0.000019065 0.000001443 0.000000687 0.000008877 -0.000000843 0.000005401 0.000002984 -0.000018384 0.000006840 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:-2.3611,-1.1818,-.6259;-2.5218,-.2707,-.2822;-3.2273,-1.5817,-.7706;2.0079,1.1694,.603;2.0339,-2.6805,-.8698;-.6324,-2.779,1.648;-2.3777,1.376,.3647;-1.8426,1.1684,1.1527;1.1947,1.7753,.786;.5769,1.2808,1.4267;-1.7269,1.7251,-.2725;.6887,1.8834,-.0936;1.6436,-1.8273,-.6426;.9603,-2.0109,.0422;3.1485,.2024,.3369;3.7336,.5431,-.3525;-.4347,-1.9804,1.1427;-1.1995,-1.839,.5371;-.4643,.4899,2.285;-.3419,.5265,3.2421;-.4299,-.4607,2.0213;-.2215,-.577,-2.3423;.4982,-1.0342,-1.8618;-1.0325,-.8639,-1.8763;-.1904,1.933,-1.3736;.0363,2.596,-2.0377;-.1544,1.0433,-1.8169;2.6999,-.5866,-.0541; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3611,-1.1818,-.6259;-2.5218,-.2707,-.2822;-3.2273,-1.5817,-.7706;2.0079,1.1694,.603;2.0339,-2.6805,-.8698;-.6324,-2.779,1.648;-2.3777,1.376,.3647;-1.8426,1.1684,1.1527;1.1946,1.7753,.786;.5769,1.2808,1.4267;-1.7269,1.7251,-.2725;.6887,1.8834,-.0936;1.6436,-1.8273,-.6426;.9603,-2.0109,.0422;3.1485,.2024,.3369;3.7336,.5431,-.3525;-.4347,-1.9804,1.1427;-1.1995,-1.839,.5371;-.4643,.4899,2.285;-.3419,.5265,3.2421;-.4299,-.4607,2.0213;-.2215,-.577,-2.3423;.4982,-1.0342,-1.8618;-1.0325,-.8639,-1.8763;-.1904,1.933,-1.3736;.0363,2.596,-2.0377;-.1544,1.0433,-1.8169;2.6999,-.5866,-.0541; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 638.5633258975 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) -0.0281891819 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986947 0.000000 0.964948 1.566847 0.000000 5.111457 4.834854 6.071492 0.000000 4.649932 5.187180 5.375646 4.122099 0.000000 3.272635 3.686054 3.743876 4.863491 3.668552 0.000000 2.743054 1.775135 3.280110 4.396991 6.119027 4.685907 0.000000 2.992638 2.142722 3.630381 3.889571 5.825141 4.158425 0.974842 0.000000 4.835440 4.374826 5.765948 1.030538 4.827036 4.982292 3.619230 3.118927 0.000000 4.348577 3.863903 5.243531 1.654921 4.805138 4.241940 3.141166 2.437592 1.018172 0.000000 2.996274 2.148353 3.665334 3.876151 5.823304 5.017364 0.975403 1.534372 3.107814 2.896975 0.000000 4.356595 3.870744 5.272565 1.653919 4.820927 5.149405 3.141688 2.910597 1.020452 1.639179 2.427377 0.000000 4.056383 4.461257 4.878714 3.265644 0.965414 3.366465 5.238971 4.934650 3.901406 3.883363 4.910902 3.870670 0.000000 3.487851 3.906145 4.287221 3.395078 1.559755 2.388563 4.766303 4.381486 3.865694 3.591606 4.612825 3.906100 0.984714 0.000000 5.761888 5.723606 6.712744 1.518834 3.318102 4.990375 5.649591 5.148813 2.548194 2.994009 5.143954 3.010287 2.709998 3.126401 0.000000 6.339964 6.308452 7.289936 2.069554 3.680780 5.839553 6.209357 5.809494 3.043104 3.697892 5.587546 3.336875 3.173473 3.790789 0.966195 0.000000 2.734300 3.051042 3.408488 4.022323 3.261052 0.965544 3.955513 3.449244 4.109428 3.426343 4.171740 4.209393 2.744125 1.777078 4.272472 5.096899 0.000000 1.770258 2.208893 2.426575 4.397984 3.625220 1.561850 3.428500 3.136447 4.342465 3.698721 3.692810 4.221239 3.078107 2.222349 4.807574 5.549830 0.985658 0.000000 3.855675 3.376761 4.611160 3.066381 5.123030 3.334672 2.852052 1.908529 2.579041 1.564070 3.108208 2.988109 4.287612 3.648797 4.114662 4.957947 2.721806 3.003280 0.000000 4.685820 4.219959 5.373244 3.591589 5.730299 3.681265 3.625724 2.651435 3.154822 2.169946 3.963255 3.745635 4.957116 4.286372 4.552810 5.434174 3.271147 3.694311 0.965536 0.000000 3.355169 3.117365 4.108124 3.257546 4.399582 2.356934 3.148298 2.324701 3.027326 2.097622 3.423649 3.349373 3.641886 2.872722 4.010260 4.896609 1.755423 2.166765 0.987092 1.572430 0.000000 2.808858 3.103061 3.537577 4.085936 3.417635 4.576062 3.973832 4.229532 4.162284 4.277201 3.442405 3.455180 2.816103 3.022981 4.375213 4.566872 3.762965 3.292392 4.754904 5.693592 4.370066 0.000000 3.118476 3.492615 3.920439 3.634588 2.460244 4.079370 4.363215 4.406571 3.922869 4.022434 3.884748 3.416870 1.851206 2.189166 3.658889 3.902978 3.285164 3.047015 4.521642 5.402831 4.033400 0.978761 0.000000 1.851928 2.260718 2.560233 4.418765 3.703544 4.030925 3.442236 3.736450 4.360420 4.254427 3.123719 3.699725 3.100205 2.994530 4.849363 5.197796 3.273813 2.608246 4.412724 5.348607 3.964412 0.978386 1.540252 0.000000 3.869478 3.388602 4.683936 3.053281 5.146429 5.614992 2.848880 3.113841 2.570374 2.975856 1.901707 1.553564 4.246992 4.345398 4.131447 4.286231 4.658905 4.347008 3.942418 4.827552 4.160730 2.690559 3.084909 2.963839 0.000000 4.691768 4.224170 5.450678 3.591104 5.761655 6.551545 3.617628 3.968180 3.160466 3.744903 2.642588 2.170960 4.908664 5.138433 4.588473 4.552401 5.592859 5.275031 4.834477 5.683486 5.102532 3.197976 3.663734 3.624838 0.965455 0.000000 3.352510 3.112337 4.174715 3.247729 4.421839 5.181175 3.132669 3.418229 3.021752 3.333586 2.307217 2.094393 3.584919 3.745255 4.031790 4.184611 4.240347 3.865391 4.150722 5.088811 4.131551 1.704604 2.178049 2.100477 0.994695 1.579895 0.000000 5.127867 5.236193 6.052700 1.998544 2.343788 4.336872 5.459831 5.017060 2.924055 3.191777 4.998870 3.185484 1.732473 2.250418 0.988295 1.560026 3.633330 4.138017 4.079536 4.621278 3.757509 3.710827 2.883615 4.162690 4.054978 4.599828 3.729737 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:-2.3819,1.2754,.169;-2.5273,.3019,.0961;-3.2538,1.6887,.1594;2.0366,-1.2727,-.1642;1.9974,2.8381,.1383;-.5657,2.1738,-2.4009;-2.3548,-1.4593,-.0435;-1.7888,-1.48,-.8369;1.2322,-1.9162,-.1959;.64,-1.6349,-.9748;-1.7296,-1.602,.6914;.6915,-1.7734,.6577;1.6178,1.9505,.1516;.9623,1.9206,-.5826;3.1641,-.2553,-.1444;3.7214,-.3758,.6356;-.3873,1.5568,-1.68;-1.1755,1.5856,-1.0889;-.3671,-1.1378,-2.0634;-.2062,-1.4463,-2.964;-.3448,-.1511,-2.0832;-.3121,1.2174,2.0669;.4256,1.5266,1.5029;-1.1042,1.3477,1.5075;-.2383,-1.4644,1.8634;-.0375,-1.9056,2.6983;-.2215,-.4844,2.033;2.6989,.6069,-.0143; 0.8127445 0.6746125 0.6205950 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.80D-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 -688.775477029064 -688.775477029 1 6.863576043594e+02 -2.890193918651e+03 8.765148636827e+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. PT136.400S Tue Aug 1 13:26:39 2023 -19.17817 -19.14412 -19.14077 -19.13902 -19.13855 -19.13626 -19.13333 -19.12242 -19.12020 -1.08339 -1.03812 -1.03284 -1.03134 -1.02239 -1.02014 -1.01462 -1.00789 -0.99982 -0.57768 -0.57725 -0.55975 -0.55089 -0.54993 -0.54774 -0.54272 -0.53504 -0.52825 -0.52561 -0.45607 -0.44064 -0.42425 -0.41887 -0.41448 -0.40401 -0.39745 -0.39302 -0.37679 -0.34598 -0.34153 -0.34044 -0.33821 -0.33255 -0.33086 -0.32400 -0.32323 0.00029 0.03812 0.04217 0.04633 0.06887 0.07780 0.08761 0.09956 0.10407 0.10811 0.12687 0.13001 0.13380 0.14068 0.14340 0.15102 0.15311 0.16286 0.16947 0.17583 0.18574 0.19082 0.20492 0.20768 0.20950 0.21160 0.22141 0.23098 0.23690 0.24152 0.24742 0.24914 0.25572 0.25876 0.26259 0.26699 0.27051 0.27506 0.28322 0.28439 0.28757 0.29914 0.30264 0.30427 0.31244 0.32378 0.35144 0.40076 0.41864 0.43180 0.44192 0.45751 0.46809 0.47373 0.48926 0.50626 0.52272 0.52690 0.53838 0.54286 0.54996 0.56458 0.56622 0.57526 0.57916 0.58703 0.59725 0.61205 0.63098 0.64277 0.65152 0.66164 0.67037 0.68619 0.91484 0.93145 0.93914 0.94908 0.95615 0.96038 0.98831 0.99056 1.00364 1.01365 1.01696 1.02638 1.03638 1.04268 1.04843 1.05469 1.06615 1.07433 1.07613 1.08834 1.10093 1.10938 1.11920 1.12012 1.13229 1.15447 1.18752 1.19099 1.20900 1.25085 1.25310 1.27489 1.28346 1.29246 1.30241 1.30300 1.32052 1.33124 1.34855 1.37876 1.38479 1.39211 1.39704 1.42036 1.42701 1.44943 1.46980 1.47918 1.49156 1.50840 1.51407 1.52985 1.54348 1.56894 1.58564 1.59773 1.60426 1.61204 1.62649 1.64985 1.66913 1.67325 1.70153 1.70496 1.73724 1.74542 1.76515 1.77598 1.79702 1.82350 1.85182 1.86921 1.88341 2.00505 2.02554 2.03607 2.04133 2.04528 2.05657 2.16430 2.17065 2.21256 2.25188 2.29569 2.30729 2.31739 2.34198 2.35979 2.37753 2.40156 2.41683 2.41914 2.46488 2.54274 2.55603 2.56398 2.57661 2.60339 2.63082 2.66785 2.67599 2.68962 2.70371 2.74019 2.74915 2.76321 2.78235 2.80597 2.84130 2.85564 2.87538 2.89590 3.06918 3.08134 3.09490 3.10040 3.10529 3.11885 3.12340 3.13951 3.15066 3.15267 3.16428 3.16751 3.16914 3.18067 3.19759 3.20505 3.27580 3.28090 3.29593 3.30150 3.30585 3.31097 3.32302 3.33899 3.35513 3.40448 3.53143 3.66323 3.68086 3.70412 3.70545 3.71310 3.74034 3.74645 3.75602 3.84963 3.87122 3.90790 3.91107 3.91718 3.92045 3.93712 3.94254 3.94584 3.96933 4.95837 4.98947 5.00967 5.01953 5.03311 5.04260 5.05201 5.06987 5.14456 5.34630 5.38869 5.39751 5.42510 5.45514 5.46900 5.49904 5.51479 5.63530 5.64143 5.65218 5.65694 5.67379 5.67812 5.70307 5.72190 5.74121 5.75920 49.85509 49.89910 49.91654 49.91941 49.92367 49.92679 49.93276 49.93719 49.97056 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 -0.767354 0.396239 0.363175 0.512341 0.352030 0.354770 -0.689384 0.353516 -0.633313 0.477795 0.356695 0.483047 -0.708842 0.381204 -0.730340 0.332695 -0.716369 0.405038 -0.754217 0.373476 0.410399 -0.716011 0.365500 0.364412 -0.777029 0.369054 0.421955 0.419515 1.00000 2.6545 2.9838 -3.5069 5.3149 -46.6547 -42.3680 -40.3626 -6.7499 10.0065 -11.9761 -3.5263 0.7604 2.7659 -6.7499 10.0065 -11.9761 18.5044 49.5082 -52.0316 16.9878 50.6189 27.0490 0.8275 -31.1064 -16.5976 2.3592 -912.0377 -690.1387 -478.8097 -124.1672 100.6100 24.7090 -68.3882 34.0414 -86.4917 -271.5000 -288.2020 -162.0241 -11.9599 19.5888 -10.5515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ08 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF22water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.775477 RMSD=2.092e-09 Dipole=1.0063285,-1.5197075,1.0247887 Quadrupole=-2.1882178,5.61801,-3.4297922,7.2442717,-5.6370494,-7.5637698 PG=C01 [X(H19O9)] 0 -2.3611007432 -1.1818379729 -0.6259094861 0 -2.5217764961 -0.2707350385 -0.2821962262 0 -3.2272812013 -1.5817376366 -0.7706066272 0 2.0079268894 1.1694017928 0.6030193993 0 2.0339353568 -2.6805252577 -0.8697607577 0 -0.6324084965 -2.7790359529 1.6480127619 0 -2.3777354789 1.3760428116 0.3647040698 0 -1.842613704 1.1684336346 1.1526511374 0 1.1946502982 1.7753019579 0.7859813288 0 0.5769083464 1.280846937 1.4267490849 0 -1.726935995 1.7251492565 -0.272474341 0 0.6886635434 1.8833672169 -0.0935763133 0 1.6435706299 -1.8272608603 -0.6426484924 0 0.960251329 -2.0109136667 0.0421926945 0 3.1485430119 0.202436932 0.3368789778 0 3.7335636506 0.5431117713 -0.3524861847 0 -0.434748125 -1.9803912707 1.1426699238 0 -1.1994651415 -1.8390118165 0.5370779195 0 -0.4642818122 0.489905698 2.2850314444 0 -0.3418600475 0.5264521793 3.2420777203 0 -0.4299049876 -0.4606726002 2.0212711414 0 -0.2214958926 -0.5769656369 -2.3422732514 0 0.4982305364 -1.0342114602 -1.8617599712 0 -1.0325092475 -0.8639101048 -1.8762704956 0 -0.190404303 1.9329591059 -1.3735540261 0 0.036264839 2.596020037 -2.0376878226 0 -0.1543859351 1.043282668 -1.8169470983 0 2.6999038505 -0.5865852258 -0.0541373151 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3611,-1.1818,-.6259;-2.5218,-.2707,-.2822;-3.2273,-1.5817,-.7706;2.0079,1.1694,.603;2.0339,-2.6805,-.8698;-.6324,-2.779,1.648;-2.3777,1.376,.3647;-1.8426,1.1684,1.1527;1.1946,1.7753,.786;.5769,1.2808,1.4267;-1.7269,1.7251,-.2725;.6887,1.8834,-.0936;1.6436,-1.8273,-.6426;.9603,-2.0109,.0422;3.1485,.2024,.3369;3.7336,.5431,-.3525;-.4347,-1.9804,1.1427;-1.1995,-1.839,.5371;-.4643,.4899,2.285;-.3419,.5265,3.2421;-.4299,-.4607,2.0213;-.2215,-.577,-2.3423;.4982,-1.0342,-1.8618;-1.0325,-.8639,-1.8763;-.1904,1.933,-1.3736;.0363,2.596,-2.0377;-.1544,1.0433,-1.8169;2.6999,-.5866,-.0541; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 638.5633258975 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) -0.0281891819 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986947 0.000000 0.964948 1.566847 0.000000 5.111457 4.834854 6.071492 0.000000 4.649932 5.187180 5.375646 4.122099 0.000000 3.272635 3.686054 3.743876 4.863491 3.668552 0.000000 2.743054 1.775135 3.280110 4.396991 6.119027 4.685907 0.000000 2.992638 2.142722 3.630381 3.889571 5.825141 4.158425 0.974842 0.000000 4.835440 4.374826 5.765948 1.030538 4.827036 4.982292 3.619230 3.118927 0.000000 4.348577 3.863903 5.243531 1.654921 4.805138 4.241940 3.141166 2.437592 1.018172 0.000000 2.996274 2.148353 3.665334 3.876151 5.823304 5.017364 0.975403 1.534372 3.107814 2.896975 0.000000 4.356595 3.870744 5.272565 1.653919 4.820927 5.149405 3.141688 2.910597 1.020452 1.639179 2.427377 0.000000 4.056383 4.461257 4.878714 3.265644 0.965414 3.366465 5.238971 4.934650 3.901406 3.883363 4.910902 3.870670 0.000000 3.487851 3.906145 4.287221 3.395078 1.559755 2.388563 4.766303 4.381486 3.865694 3.591606 4.612825 3.906100 0.984714 0.000000 5.761888 5.723606 6.712744 1.518834 3.318102 4.990375 5.649591 5.148813 2.548194 2.994009 5.143954 3.010287 2.709998 3.126401 0.000000 6.339964 6.308452 7.289936 2.069554 3.680780 5.839553 6.209357 5.809494 3.043104 3.697892 5.587546 3.336875 3.173473 3.790789 0.966195 0.000000 2.734300 3.051042 3.408488 4.022323 3.261052 0.965544 3.955513 3.449244 4.109428 3.426343 4.171740 4.209393 2.744125 1.777078 4.272472 5.096899 0.000000 1.770258 2.208893 2.426575 4.397984 3.625220 1.561850 3.428500 3.136447 4.342465 3.698721 3.692810 4.221239 3.078107 2.222349 4.807574 5.549830 0.985658 0.000000 3.855675 3.376761 4.611160 3.066381 5.123030 3.334672 2.852052 1.908529 2.579041 1.564070 3.108208 2.988109 4.287612 3.648797 4.114662 4.957947 2.721806 3.003280 0.000000 4.685820 4.219959 5.373244 3.591589 5.730299 3.681265 3.625724 2.651435 3.154822 2.169946 3.963255 3.745635 4.957116 4.286372 4.552810 5.434174 3.271147 3.694311 0.965536 0.000000 3.355169 3.117365 4.108124 3.257546 4.399582 2.356934 3.148298 2.324701 3.027326 2.097622 3.423649 3.349373 3.641886 2.872722 4.010260 4.896609 1.755423 2.166765 0.987092 1.572430 0.000000 2.808858 3.103061 3.537577 4.085936 3.417635 4.576062 3.973832 4.229532 4.162284 4.277201 3.442405 3.455180 2.816103 3.022981 4.375213 4.566872 3.762965 3.292392 4.754904 5.693592 4.370066 0.000000 3.118476 3.492615 3.920439 3.634588 2.460244 4.079370 4.363215 4.406571 3.922869 4.022434 3.884748 3.416870 1.851206 2.189166 3.658889 3.902978 3.285164 3.047015 4.521642 5.402831 4.033400 0.978761 0.000000 1.851928 2.260718 2.560233 4.418765 3.703544 4.030925 3.442236 3.736450 4.360420 4.254427 3.123719 3.699725 3.100205 2.994530 4.849363 5.197796 3.273813 2.608246 4.412724 5.348607 3.964412 0.978386 1.540252 0.000000 3.869478 3.388602 4.683936 3.053281 5.146429 5.614992 2.848880 3.113841 2.570374 2.975856 1.901707 1.553564 4.246992 4.345398 4.131447 4.286231 4.658905 4.347008 3.942418 4.827552 4.160730 2.690559 3.084909 2.963839 0.000000 4.691768 4.224170 5.450678 3.591104 5.761655 6.551545 3.617628 3.968180 3.160466 3.744903 2.642588 2.170960 4.908664 5.138433 4.588473 4.552401 5.592859 5.275031 4.834477 5.683486 5.102532 3.197976 3.663734 3.624838 0.965455 0.000000 3.352510 3.112337 4.174715 3.247729 4.421839 5.181175 3.132669 3.418229 3.021752 3.333586 2.307217 2.094393 3.584919 3.745255 4.031790 4.184611 4.240347 3.865391 4.150722 5.088811 4.131551 1.704604 2.178049 2.100477 0.994695 1.579895 0.000000 5.127867 5.236193 6.052700 1.998544 2.343788 4.336872 5.459831 5.017060 2.924055 3.191777 4.998870 3.185484 1.732473 2.250418 0.988295 1.560026 3.633330 4.138017 4.079536 4.621278 3.757509 3.710827 2.883615 4.162690 4.054978 4.599828 3.729737 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:-2.3819,1.2754,.169;-2.5273,.3019,.0961;-3.2538,1.6887,.1594;2.0366,-1.2727,-.1642;1.9974,2.8381,.1383;-.5657,2.1738,-2.4009;-2.3548,-1.4593,-.0435;-1.7888,-1.48,-.8369;1.2322,-1.9162,-.1959;.64,-1.6349,-.9748;-1.7296,-1.602,.6914;.6915,-1.7734,.6577;1.6178,1.9505,.1516;.9623,1.9206,-.5826;3.1641,-.2553,-.1444;3.7214,-.3758,.6356;-.3873,1.5568,-1.68;-1.1755,1.5856,-1.0889;-.3671,-1.1378,-2.0634;-.2062,-1.4463,-2.964;-.3448,-.1511,-2.0832;-.3121,1.2174,2.0669;.4256,1.5266,1.5029;-1.1042,1.3477,1.5075;-.2383,-1.4644,1.8634;-.0375,-1.9056,2.6983;-.2215,-.4844,2.033;2.6989,.6069,-.0143; 0.8127445 0.6746125 0.6205950 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.80D-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 -688.775477029064 -688.775477029 1 6.863576043594e+02 -2.890193918651e+03 8.765148636827e+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. PT1598.400S Tue Aug 1 13:30:26 2023 -19.17817 -19.14412 -19.14077 -19.13902 -19.13855 -19.13626 -19.13333 -19.12242 -19.12020 -1.08339 -1.03812 -1.03284 -1.03134 -1.02239 -1.02014 -1.01462 -1.00789 -0.99982 -0.57768 -0.57725 -0.55975 -0.55089 -0.54993 -0.54774 -0.54272 -0.53504 -0.52825 -0.52561 -0.45607 -0.44064 -0.42425 -0.41887 -0.41448 -0.40401 -0.39745 -0.39302 -0.37679 -0.34598 -0.34153 -0.34044 -0.33821 -0.33255 -0.33086 -0.32400 -0.32323 0.00029 0.03812 0.04217 0.04633 0.06887 0.07780 0.08761 0.09956 0.10407 0.10811 0.12687 0.13001 0.13380 0.14068 0.14340 0.15102 0.15311 0.16286 0.16947 0.17583 0.18574 0.19082 0.20492 0.20768 0.20950 0.21160 0.22141 0.23098 0.23690 0.24152 0.24742 0.24914 0.25572 0.25876 0.26259 0.26699 0.27051 0.27506 0.28322 0.28439 0.28757 0.29914 0.30264 0.30427 0.31244 0.32378 0.35144 0.40076 0.41864 0.43180 0.44192 0.45751 0.46809 0.47373 0.48926 0.50626 0.52272 0.52690 0.53838 0.54286 0.54996 0.56458 0.56622 0.57526 0.57916 0.58703 0.59725 0.61205 0.63098 0.64277 0.65152 0.66164 0.67037 0.68619 0.91484 0.93145 0.93914 0.94908 0.95615 0.96038 0.98831 0.99056 1.00364 1.01365 1.01696 1.02638 1.03638 1.04268 1.04843 1.05469 1.06615 1.07433 1.07613 1.08834 1.10093 1.10938 1.11920 1.12012 1.13229 1.15447 1.18752 1.19099 1.20900 1.25085 1.25310 1.27489 1.28346 1.29246 1.30241 1.30300 1.32052 1.33124 1.34855 1.37876 1.38479 1.39211 1.39704 1.42036 1.42701 1.44943 1.46980 1.47918 1.49156 1.50840 1.51407 1.52985 1.54348 1.56894 1.58564 1.59773 1.60426 1.61204 1.62649 1.64985 1.66913 1.67325 1.70153 1.70496 1.73724 1.74542 1.76515 1.77598 1.79702 1.82350 1.85182 1.86921 1.88341 2.00505 2.02554 2.03607 2.04133 2.04528 2.05657 2.16430 2.17065 2.21256 2.25188 2.29569 2.30729 2.31739 2.34198 2.35979 2.37753 2.40156 2.41683 2.41914 2.46488 2.54274 2.55603 2.56398 2.57661 2.60339 2.63082 2.66785 2.67599 2.68962 2.70371 2.74019 2.74915 2.76321 2.78235 2.80597 2.84130 2.85564 2.87538 2.89590 3.06918 3.08134 3.09490 3.10040 3.10529 3.11885 3.12340 3.13951 3.15066 3.15267 3.16428 3.16751 3.16914 3.18067 3.19759 3.20505 3.27580 3.28090 3.29593 3.30150 3.30585 3.31097 3.32302 3.33899 3.35513 3.40448 3.53143 3.66323 3.68086 3.70412 3.70545 3.71310 3.74034 3.74645 3.75602 3.84963 3.87122 3.90790 3.91107 3.91718 3.92045 3.93712 3.94254 3.94584 3.96933 4.95837 4.98947 5.00967 5.01953 5.03311 5.04260 5.05201 5.06987 5.14456 5.34630 5.38869 5.39751 5.42510 5.45514 5.46900 5.49904 5.51479 5.63530 5.64143 5.65218 5.65694 5.67379 5.67812 5.70307 5.72190 5.74121 5.75920 49.85509 49.89910 49.91654 49.91941 49.92367 49.92679 49.93276 49.93719 49.97056 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 -0.767354 0.396239 0.363175 0.512341 0.352030 0.354770 -0.689384 0.353516 -0.633313 0.477795 0.356695 0.483047 -0.708842 0.381204 -0.730340 0.332695 -0.716369 0.405038 -0.754217 0.373476 0.410399 -0.716011 0.365500 0.364412 -0.777029 0.369054 0.421955 0.419515 1.00000 2.6545 2.9838 -3.5069 5.3149 -46.6547 -42.3680 -40.3626 -6.7499 10.0065 -11.9761 -3.5263 0.7604 2.7659 -6.7499 10.0065 -11.9761 18.5044 49.5082 -52.0316 16.9878 50.6189 27.0490 0.8275 -31.1064 -16.5976 2.3592 -912.0377 -690.1387 -478.8097 -124.1672 100.6100 24.7090 -68.3882 34.0414 -86.4917 -271.5000 -288.2020 -162.0241 -11.9599 19.5888 -10.5515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ08 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF22 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.775477 RMSD=2.092e-09 Dipole=1.0063285,-1.5197075,1.0247887 Quadrupole=-2.1882178,5.61801,-3.4297922,7.2442717,-5.6370494,-7.5637698 PG=C01 [X(H19O9)] 0 -2.3611007432 -1.1818379729 -0.6259094861 0 -2.5217764961 -0.2707350385 -0.2821962262 0 -3.2272812013 -1.5817376366 -0.7706066272 0 2.0079268894 1.1694017928 0.6030193993 0 2.0339353568 -2.6805252577 -0.8697607577 0 -0.6324084965 -2.7790359529 1.6480127619 0 -2.3777354789 1.3760428116 0.3647040698 0 -1.842613704 1.1684336346 1.1526511374 0 1.1946502982 1.7753019579 0.7859813288 0 0.5769083464 1.280846937 1.4267490849 0 -1.726935995 1.7251492565 -0.272474341 0 0.6886635434 1.8833672169 -0.0935763133 0 1.6435706299 -1.8272608603 -0.6426484924 0 0.960251329 -2.0109136667 0.0421926945 0 3.1485430119 0.202436932 0.3368789778 0 3.7335636506 0.5431117713 -0.3524861847 0 -0.434748125 -1.9803912707 1.1426699238 0 -1.1994651415 -1.8390118165 0.5370779195 0 -0.4642818122 0.489905698 2.2850314444 0 -0.3418600475 0.5264521793 3.2420777203 0 -0.4299049876 -0.4606726002 2.0212711414 0 -0.2214958926 -0.5769656369 -2.3422732514 0 0.4982305364 -1.0342114602 -1.8617599712 0 -1.0325092475 -0.8639101048 -1.8762704956 0 -0.190404303 1.9329591059 -1.3735540261 0 0.036264839 2.596020037 -2.0376878226 0 -0.1543859351 1.043282668 -1.8169470983 0 2.6999038505 -0.5865852258 -0.0541373151 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3611,-1.1818,-.6259;-2.5218,-.2707,-.2822;-3.2273,-1.5817,-.7706;2.0079,1.1694,.603;2.0339,-2.6805,-.8698;-.6324,-2.779,1.648;-2.3777,1.376,.3647;-1.8426,1.1684,1.1527;1.1946,1.7753,.786;.5769,1.2808,1.4267;-1.7269,1.7251,-.2725;.6887,1.8834,-.0936;1.6436,-1.8273,-.6426;.9603,-2.0109,.0422;3.1485,.2024,.3369;3.7336,.5431,-.3525;-.4347,-1.9804,1.1427;-1.1995,-1.839,.5371;-.4643,.4899,2.285;-.3419,.5265,3.2421;-.4299,-.4607,2.0213;-.2215,-.577,-2.3423;.4982,-1.0342,-1.8618;-1.0325,-.8639,-1.8763;-.1904,1.933,-1.3736;.0363,2.596,-2.0377;-.1544,1.0433,-1.8169;2.6999,-.5866,-.0541; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 638.5633258975 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) -0.0281891819 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986947 0.000000 0.964948 1.566847 0.000000 5.111457 4.834854 6.071492 0.000000 4.649932 5.187180 5.375646 4.122099 0.000000 3.272635 3.686054 3.743876 4.863491 3.668552 0.000000 2.743054 1.775135 3.280110 4.396991 6.119027 4.685907 0.000000 2.992638 2.142722 3.630381 3.889571 5.825141 4.158425 0.974842 0.000000 4.835440 4.374826 5.765948 1.030538 4.827036 4.982292 3.619230 3.118927 0.000000 4.348577 3.863903 5.243531 1.654921 4.805138 4.241940 3.141166 2.437592 1.018172 0.000000 2.996274 2.148353 3.665334 3.876151 5.823304 5.017364 0.975403 1.534372 3.107814 2.896975 0.000000 4.356595 3.870744 5.272565 1.653919 4.820927 5.149405 3.141688 2.910597 1.020452 1.639179 2.427377 0.000000 4.056383 4.461257 4.878714 3.265644 0.965414 3.366465 5.238971 4.934650 3.901406 3.883363 4.910902 3.870670 0.000000 3.487851 3.906145 4.287221 3.395078 1.559755 2.388563 4.766303 4.381486 3.865694 3.591606 4.612825 3.906100 0.984714 0.000000 5.761888 5.723606 6.712744 1.518834 3.318102 4.990375 5.649591 5.148813 2.548194 2.994009 5.143954 3.010287 2.709998 3.126401 0.000000 6.339964 6.308452 7.289936 2.069554 3.680780 5.839553 6.209357 5.809494 3.043104 3.697892 5.587546 3.336875 3.173473 3.790789 0.966195 0.000000 2.734300 3.051042 3.408488 4.022323 3.261052 0.965544 3.955513 3.449244 4.109428 3.426343 4.171740 4.209393 2.744125 1.777078 4.272472 5.096899 0.000000 1.770258 2.208893 2.426575 4.397984 3.625220 1.561850 3.428500 3.136447 4.342465 3.698721 3.692810 4.221239 3.078107 2.222349 4.807574 5.549830 0.985658 0.000000 3.855675 3.376761 4.611160 3.066381 5.123030 3.334672 2.852052 1.908529 2.579041 1.564070 3.108208 2.988109 4.287612 3.648797 4.114662 4.957947 2.721806 3.003280 0.000000 4.685820 4.219959 5.373244 3.591589 5.730299 3.681265 3.625724 2.651435 3.154822 2.169946 3.963255 3.745635 4.957116 4.286372 4.552810 5.434174 3.271147 3.694311 0.965536 0.000000 3.355169 3.117365 4.108124 3.257546 4.399582 2.356934 3.148298 2.324701 3.027326 2.097622 3.423649 3.349373 3.641886 2.872722 4.010260 4.896609 1.755423 2.166765 0.987092 1.572430 0.000000 2.808858 3.103061 3.537577 4.085936 3.417635 4.576062 3.973832 4.229532 4.162284 4.277201 3.442405 3.455180 2.816103 3.022981 4.375213 4.566872 3.762965 3.292392 4.754904 5.693592 4.370066 0.000000 3.118476 3.492615 3.920439 3.634588 2.460244 4.079370 4.363215 4.406571 3.922869 4.022434 3.884748 3.416870 1.851206 2.189166 3.658889 3.902978 3.285164 3.047015 4.521642 5.402831 4.033400 0.978761 0.000000 1.851928 2.260718 2.560233 4.418765 3.703544 4.030925 3.442236 3.736450 4.360420 4.254427 3.123719 3.699725 3.100205 2.994530 4.849363 5.197796 3.273813 2.608246 4.412724 5.348607 3.964412 0.978386 1.540252 0.000000 3.869478 3.388602 4.683936 3.053281 5.146429 5.614992 2.848880 3.113841 2.570374 2.975856 1.901707 1.553564 4.246992 4.345398 4.131447 4.286231 4.658905 4.347008 3.942418 4.827552 4.160730 2.690559 3.084909 2.963839 0.000000 4.691768 4.224170 5.450678 3.591104 5.761655 6.551545 3.617628 3.968180 3.160466 3.744903 2.642588 2.170960 4.908664 5.138433 4.588473 4.552401 5.592859 5.275031 4.834477 5.683486 5.102532 3.197976 3.663734 3.624838 0.965455 0.000000 3.352510 3.112337 4.174715 3.247729 4.421839 5.181175 3.132669 3.418229 3.021752 3.333586 2.307217 2.094393 3.584919 3.745255 4.031790 4.184611 4.240347 3.865391 4.150722 5.088811 4.131551 1.704604 2.178049 2.100477 0.994695 1.579895 0.000000 5.127867 5.236193 6.052700 1.998544 2.343788 4.336872 5.459831 5.017060 2.924055 3.191777 4.998870 3.185484 1.732473 2.250418 0.988295 1.560026 3.633330 4.138017 4.079536 4.621278 3.757509 3.710827 2.883615 4.162690 4.054978 4.599828 3.729737 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:-2.3819,1.2754,.169;-2.5273,.3019,.0961;-3.2538,1.6887,.1594;2.0366,-1.2727,-.1642;1.9974,2.8381,.1383;-.5657,2.1738,-2.4009;-2.3548,-1.4593,-.0435;-1.7888,-1.48,-.8369;1.2322,-1.9162,-.1959;.64,-1.6349,-.9748;-1.7296,-1.602,.6914;.6915,-1.7734,.6577;1.6178,1.9505,.1516;.9623,1.9206,-.5826;3.1641,-.2553,-.1444;3.7214,-.3758,.6356;-.3873,1.5568,-1.68;-1.1755,1.5856,-1.0889;-.3671,-1.1378,-2.0634;-.2062,-1.4463,-2.964;-.3448,-.1511,-2.0832;-.3121,1.2174,2.0669;.4256,1.5266,1.5029;-1.1042,1.3477,1.5075;-.2383,-1.4644,1.8634;-.0375,-1.9056,2.6983;-.2215,-.4844,2.033;2.6989,.6069,-.0143; 0.8127445 0.6746125 0.6205950 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 9.86D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.782944518663 -688.799553722366 -0.016609203703 -688.799613288063 -0.000059565697 -688.799623872088 -0.000010584024 -688.799629276526 -0.000005404438 -688.799629325383 -0.000000048858 -688.799629343172 -0.000000017788 -688.799629343328 -0.000000000156 -688.799629343394 -0.000000000067 -688.799629343 9 6.862985365148e+02 -2.890343843021e+03 8.766997035835e+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. PT2275S Tue Aug 1 13:35:12 2023 -19.17780 -19.14390 -19.14044 -19.13889 -19.13833 -19.13602 -19.13302 -19.12248 -19.12019 -1.08253 -1.03735 -1.03201 -1.03051 -1.02155 -1.01923 -1.01375 -1.00693 -0.99887 -0.57676 -0.57632 -0.55884 -0.54989 -0.54896 -0.54681 -0.54174 -0.53409 -0.52733 -0.52466 -0.45603 -0.44068 -0.42420 -0.41890 -0.41479 -0.40404 -0.39762 -0.39312 -0.37698 -0.34631 -0.34178 -0.34073 -0.33838 -0.33277 -0.33103 -0.32433 -0.32355 -0.00085 0.03644 0.04031 0.04448 0.06692 0.07595 0.08615 0.09869 0.10354 0.10720 0.12557 0.12915 0.13223 0.13826 0.14225 0.14926 0.15174 0.16102 0.16768 0.17446 0.18334 0.18877 0.20181 0.20453 0.20739 0.20841 0.21550 0.22689 0.23149 0.23835 0.24297 0.24501 0.25439 0.25608 0.26020 0.26363 0.26606 0.27011 0.27772 0.27921 0.28220 0.29465 0.29899 0.30158 0.30584 0.31370 0.34414 0.37852 0.40472 0.41124 0.42930 0.44485 0.44564 0.45958 0.46999 0.48255 0.48741 0.49528 0.50192 0.50860 0.51056 0.51694 0.51931 0.52816 0.53343 0.54390 0.54915 0.55251 0.55865 0.56774 0.57923 0.58187 0.59031 0.61556 0.63454 0.63670 0.65219 0.66071 0.67765 0.68378 0.69087 0.69529 0.70111 0.72632 0.72701 0.73357 0.75903 0.77755 0.78714 0.80394 0.83045 0.83885 0.84456 0.84569 0.85440 0.85854 0.86524 0.87811 0.87963 0.88122 0.88338 0.89281 0.90701 0.90796 0.91547 0.91932 0.92690 0.93886 0.94691 0.94814 0.95715 0.96260 0.96893 0.97785 0.98299 0.99053 0.99816 1.00943 1.01372 1.02590 1.04215 1.04577 1.05023 1.06091 1.07207 1.08027 1.08588 1.08966 1.10203 1.10609 1.11190 1.12038 1.13881 1.13908 1.14720 1.16393 1.17170 1.18118 1.18213 1.19914 1.21354 1.22929 1.23910 1.24632 1.25141 1.26345 1.26947 1.27360 1.28168 1.29617 1.30680 1.31940 1.32624 1.34122 1.34668 1.37359 1.37730 1.38509 1.38764 1.40339 1.41297 1.42595 1.43581 1.45265 1.46370 1.48321 1.49317 1.51211 1.52153 1.53030 1.54088 1.55307 1.56365 1.57113 1.58484 1.59671 1.60721 1.62615 1.64584 1.65953 1.69164 1.69585 1.70988 1.71664 1.73548 1.74802 1.76083 1.78286 1.79707 1.81942 1.85296 1.86458 1.88026 1.92931 1.93873 1.99341 2.01713 2.02533 2.10457 2.12435 2.13458 2.16626 2.18155 2.21625 2.23447 2.25370 2.28741 2.29396 2.30812 2.33073 2.33926 2.39031 2.69664 2.70923 2.72332 2.73397 2.75750 2.78585 2.78813 2.79653 2.80985 2.83577 2.84167 2.85401 2.88886 2.89678 2.93370 2.97645 3.01760 3.03583 3.04834 3.10385 3.12199 3.14250 3.15408 3.18102 3.19531 3.20814 3.21209 3.22992 3.24162 3.25549 3.27031 3.29657 3.31747 3.32057 3.34245 3.34550 3.35737 3.36005 3.37535 3.38343 3.39131 3.39531 3.40871 3.41663 3.42443 3.44386 3.45179 3.46298 3.47155 3.48031 3.48627 3.49278 3.49638 3.50447 3.52258 3.53281 3.54174 3.55430 3.56926 3.57777 3.58326 3.59468 3.60958 3.62459 3.78238 3.79725 3.82620 3.83896 3.85942 3.89494 3.90184 3.94758 3.97606 4.00561 4.01215 4.02761 4.03386 4.04709 4.08072 4.10355 4.11434 4.12342 4.13510 4.15416 4.16064 4.16731 4.18244 4.20167 4.20554 4.21665 4.25646 4.28453 4.31169 4.33186 4.35291 4.35772 4.36967 4.38011 4.38766 4.40723 4.43252 4.44737 4.61726 4.62744 4.63448 4.64572 4.65306 4.66018 4.70026 4.75377 4.79689 4.82342 4.83469 4.84505 4.85661 4.86899 4.88326 4.89493 4.90200 4.91135 4.91587 5.03882 5.05522 5.06650 5.10227 5.13368 5.15601 5.16367 5.17155 5.18381 5.20830 5.22658 5.23193 5.23410 5.24215 5.25901 5.26559 5.27183 5.28189 5.29589 5.30265 5.31204 5.31548 5.32599 5.33793 5.34189 5.35541 5.37525 5.38426 5.39085 5.40803 5.41817 5.42766 5.43008 5.44674 5.45578 5.45693 5.46819 5.48010 5.48528 5.51167 5.53544 5.54202 5.56763 5.56901 5.58238 5.58734 5.59004 5.59485 5.60120 5.60594 5.61529 5.62392 5.63937 5.64530 5.65956 5.67791 5.71251 5.72181 5.74588 5.75907 5.77077 5.78143 5.78781 5.80118 5.81854 5.86357 5.87330 5.89493 5.92062 5.94380 5.94803 6.74188 6.77480 6.93587 6.94671 6.95220 6.96115 6.97993 6.98623 6.99327 7.00476 7.01841 7.02733 7.04439 7.06404 7.07013 7.09342 7.11101 7.12297 7.19102 14.36814 14.37303 14.37654 14.37854 14.38871 14.39240 14.39388 14.39805 14.39962 14.41024 14.41093 14.41634 14.42283 14.43021 14.44688 14.44968 14.45470 14.45895 14.46991 14.47251 14.48043 14.48882 14.48960 14.49851 14.50664 14.50936 14.51432 14.66327 14.66640 14.67596 14.67899 14.68077 14.68725 14.69922 14.70445 14.85927 14.88498 15.03477 15.03747 15.04612 15.04951 15.05799 15.05893 15.08085 15.08941 49.98745 50.02096 50.02577 50.03118 50.05225 50.06242 50.07053 50.08272 50.09820 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 -0.749770 0.443834 0.321661 0.623269 0.304666 0.309554 -0.753076 0.360443 -0.846884 0.592691 0.367239 0.595776 -0.733760 0.443274 -0.826350 0.302819 -0.749857 0.454416 -0.760887 0.328564 0.459417 -0.807961 0.400771 0.390130 -0.791795 0.327275 0.488138 0.506403 1.00000 2.6439 2.7762 -3.4321 5.1456 -45.8853 -41.8914 -39.9484 -6.6144 9.6188 -11.5937 -3.3103 0.6836 2.6266 -6.6144 9.6188 -11.5937 18.1116 47.4670 -50.3489 16.7444 48.6756 26.2109 0.9711 -30.5776 -16.2035 2.4180 -901.1617 -687.0111 -474.6545 -121.8427 96.8698 23.8470 -67.0900 32.9217 -83.7627 -267.9957 -287.1522 -160.2777 -10.8551 19.1680 -10.1149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ08 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF22 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7996293 RMSD=3.502e-09 Dipole=1.0022073,-1.4330285,1.0199543 Quadrupole=-2.0470598,5.3998117,-3.352752,7.0554322,-5.386944,-7.3207397 PG=C01 [X(H19O9)] 0 -2.3611007432 -1.1818379729 -0.6259094861 0 -2.5217764961 -0.2707350385 -0.2821962262 0 -3.2272812013 -1.5817376366 -0.7706066272 0 2.0079268894 1.1694017928 0.6030193993 0 2.0339353568 -2.6805252577 -0.8697607577 0 -0.6324084965 -2.7790359529 1.6480127619 0 -2.3777354789 1.3760428116 0.3647040698 0 -1.842613704 1.1684336346 1.1526511374 0 1.1946502982 1.7753019579 0.7859813288 0 0.5769083464 1.280846937 1.4267490849 0 -1.726935995 1.7251492565 -0.272474341 0 0.6886635434 1.8833672169 -0.0935763133 0 1.6435706299 -1.8272608603 -0.6426484924 0 0.960251329 -2.0109136667 0.0421926945 0 3.1485430119 0.202436932 0.3368789778 0 3.7335636506 0.5431117713 -0.3524861847 0 -0.434748125 -1.9803912707 1.1426699238 0 -1.1994651415 -1.8390118165 0.5370779195 0 -0.4642818122 0.489905698 2.2850314444 0 -0.3418600475 0.5264521793 3.2420777203 0 -0.4299049876 -0.4606726002 2.0212711414 0 -0.2214958926 -0.5769656369 -2.3422732514 0 0.4982305364 -1.0342114602 -1.8617599712 0 -1.0325092475 -0.8639101048 -1.8762704956 0 -0.190404303 1.9329591059 -1.3735540261 0 0.036264839 2.596020037 -2.0376878226 0 -0.1543859351 1.043282668 -1.8169470983 0 2.6999038505 -0.5865852258 -0.0541373151