Gaussian 16 GINC-CIBELES2-142 LAMSABHI Optimization basicity/ CONF126 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:1.5466,-1.3027,-1.7363;1.8102,-.9695,-2.6008;1.7805,-2.2645,-1.7339;1.4473,1.2314,.5415;2.2136,-.3363,-.4932;-1.2236,-1.2806,.5141;-1.0354,-.8074,-1.1927;-1.6114,-1.2729,-1.8078;.706,1.9159,.7683;.1471,1.5418,1.5365;-.1133,-1.0388,-1.4542;.0349,1.9581,-.0318;2.5227,.2523,.2358;3.2716,.7365,-.129;2.1221,-3.9161,-1.7272;2.7772,-4.0665,-2.417;-1.2807,-1.4617,1.4763;-2.2037,-1.6888,1.6278;-.9114,.9565,2.4911;-.64,.9074,3.4141;-1.0463,.0201,2.1812;-2.9955,2.2473,.8871;-2.4299,1.8554,1.5708;-3.0074,3.186,1.0995;-1.0459,1.9185,-1.0315;-1.0988,.9537,-1.2146;-1.821,2.0949,-.4513;2.5939,-4.1043,-.9088; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228896/Gau-3632.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228896/" 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/ CONF126 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 23 24 27 26 27 0.9632 0.9899 1.71 1.7043 1.6866 1.0342 1.4861 0.9865 1.7812 0.9807 0.9627 0.986 1.7624 1.0209 1.0452 1.5409 1.4727 0.9636 0.9631 0.9631 0.9625 1.6576 0.9633 0.9956 0.9701 0.9625 1.7872 0.9835 0.9841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 3 3 16 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 105.8777 110.502 111.1894 117.0789 112.3469 99.9108 114.866 106.8921 105.8781 106.0556 116.99 105.3597 108.3558 108.6135 103.8409 108.5655 108.0077 105.2839 106.7261 107.095 104.178 104.7068 104.1164 106.2346 114.8027 104.9222 106.7629 104.224 96.3266 104.8681 101.0878 99.9637 104.073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 1 7 9 1 9 17 7 22 1 9 1 7 9 1 9 17 7 22 3 4 5 6 10 11 12 21 26 27 3 4 5 6 10 11 12 21 26 27 15 13 13 17 19 7 25 19 25 25 15 13 13 17 19 7 25 19 25 25 17 6 6 4 3 4 1 4 4 6 17 6 6 4 3 4 1 4 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.6252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.4065 176.0362 174.7146 177.019 172.4441 180.9641 175.7779 169.3074 171.1424 178.4883 180.7903 182.8264 178.3146 191.3834 181.2461 171.8492 174.1143 186.6724 189.5449 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 11 11 26 26 6 6 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 6 6 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 22 22 22 22 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 19 19 19 19 25 25 25 25 19 19 19 19 25 25 25 25 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 12 27 12 27 12 27 5 14 5 14 20 21 20 21 26 27 26 27 10 20 10 20 12 26 12 26 -171.8096 64.019 -61.5926 67.732 -56.4394 177.949 -56.1433 179.6853 54.0737 93.7282 -21.2209 -143.6675 101.3834 -22.7777 -137.7268 20.4643 131.9326 -104.0843 7.384 141.6159 -106.9158 -32.5734 -143.4339 -150.7598 98.3796 98.1325 -12.728 53.6053 -47.4563 -177.2194 81.719 -57.6737 -158.7353 94.1343 -152.0343 -18.2202 95.6112 75.9555 -42.1565 -170.9879 70.9002 39.9064 145.6232 -73.546 32.1708 -37.7043 -160.4046 -147.0891 90.2106 -26.1052 75.7881 79.2431 -178.8636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 601.3156495435 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= 1.84D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 26 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00181 0.00216 0.00264 0.00306 0.00406 0.00483 0.00521 0.00606 0.00852 0.01000 0.01292 0.01375 0.01575 0.01675 0.01824 0.02088 0.02431 0.02940 0.03077 0.03206 0.03381 0.03759 0.03908 0.04048 0.04320 0.04428 0.04625 0.04811 0.04870 0.05119 0.05367 0.05860 0.06008 0.06102 0.06612 0.06876 0.07013 0.07393 0.07585 0.07671 0.08069 0.08321 0.08516 0.08768 0.09115 0.09156 0.10011 0.10758 0.10894 0.11223 0.11670 0.12178 0.13220 0.14171 0.15688 0.16036 0.17229 0.36354 0.39922 0.42285 0.45909 0.46690 0.48349 0.49282 0.49500 0.49963 0.51003 0.53469 0.54723 0.54767 0.54824 0.54830 0.54888 0.54925 0.55001 0.56292 0.82433 -6.80597477e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 1.82510 1.86467 3.28463 3.30205 3.29983 1.94121 2.88438 1.86612 3.37725 1.85882 1.82442 1.86323 3.36571 1.91630 1.95477 2.99857 2.87635 1.82523 1.82602 1.82597 1.82400 3.22376 1.82438 1.87610 1.84797 1.82416 3.42968 1.85968 1.85906 1.85131 1.95769 1.98160 1.95481 1.96725 1.75434 2.00223 1.87496 1.79640 1.85199 2.04985 1.88000 1.89727 1.89312 1.81607 1.90793 1.94683 1.84880 1.93837 1.93476 1.82764 1.83882 1.85696 1.93807 2.05129 1.84280 1.87084 1.83452 1.68070 1.94112 1.76770 1.72471 1.82924 3.07160 3.12299 3.05065 3.02405 3.10207 3.00199 3.17695 3.02731 2.95976 2.99824 3.14539 3.15262 3.15072 3.14046 3.36460 3.17313 2.98038 3.02470 3.20787 3.34373 -3.09024 1.02327 -1.20859 1.04765 -1.12202 2.92930 -1.01528 3.09823 0.86637 1.73522 -0.37085 -2.44614 1.73098 -0.36843 -2.47449 0.04962 2.08531 -2.11221 -0.07652 2.23585 -2.01165 -0.43600 -2.49707 -2.50124 1.72087 1.81859 -0.24248 0.98930 -0.76121 -3.07144 1.46124 -0.95926 -2.70976 1.65728 -2.58348 -0.30119 1.74123 1.36151 -0.75356 -2.95031 1.21781 0.71312 2.56626 -1.27257 0.58058 -0.68268 -2.88724 -2.65399 1.42463 -0.45148 1.32294 1.41523 -3.09354 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -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 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -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 0.00001 0.00000 -0.00000 -0.00001 -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 0.00000 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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00004 0.00024 0.00003 0.00019 0.00002 -0.00003 -0.00004 0.00016 -0.00004 -0.00000 -0.00001 0.00002 0.00006 0.00004 -0.00021 -0.00012 -0.00002 -0.00001 -0.00001 -0.00003 0.00022 -0.00001 -0.00003 -0.00001 -0.00001 -0.00008 -0.00001 -0.00000 0.00005 -0.00016 0.00020 -0.00025 0.00010 0.00006 -0.00002 0.00006 0.00007 -0.00004 0.00006 -0.00014 0.00002 -0.00006 -0.00007 -0.00021 -0.00011 0.00005 -0.00016 -0.00002 0.00000 0.00017 -0.00001 -0.00027 -0.00014 -0.00016 0.00001 -0.00000 0.00009 -0.00004 0.00006 0.00022 -0.00001 0.00003 0.00003 0.00022 -0.00042 0.00004 -0.00028 0.00003 0.00007 0.00015 -0.00009 -0.00008 -0.00013 -0.00028 0.00027 0.00004 0.00023 -0.00009 -0.00007 0.00005 0.00001 -0.00001 0.00001 -0.00004 -0.00040 -0.00038 -0.00043 -0.00010 -0.00008 -0.00013 0.00039 0.00053 0.00006 0.00020 0.00012 0.00027 -0.00048 -0.00058 -0.00015 -0.00025 -0.00016 -0.00025 0.00032 0.00045 0.00035 0.00049 0.00052 0.00065 -0.00016 -0.00043 -0.00012 -0.00039 -0.00024 -0.00050 -0.00014 -0.00031 -0.00005 -0.00021 0.00032 0.00050 0.00023 0.00041 -0.00004 -0.00000 0.00001 0.00004 -0.00097 -0.00074 -0.00106 -0.00083 -0.00007 0.00004 -0.00005 0.00006 0.00000 -0.00001 0.00004 0.00004 0.00009 0.00000 -0.00000 0.00001 0.00009 -0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 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0.00026 0.00035 -0.00001 -0.00004 0.00028 0.00007 0.00028 0.00002 -0.00004 -0.00003 0.00025 -0.00006 -0.00000 -0.00003 -0.00001 0.00007 0.00004 -0.00030 -0.00017 -0.00002 -0.00001 -0.00001 -0.00003 0.00028 -0.00000 -0.00004 -0.00002 -0.00001 -0.00014 -0.00001 -0.00000 0.00001 -0.00022 0.00043 -0.00048 0.00015 0.00010 -0.00002 0.00003 0.00007 -0.00001 0.00010 -0.00019 0.00008 -0.00011 -0.00009 -0.00024 -0.00006 0.00001 -0.00017 0.00000 -0.00002 0.00016 0.00004 -0.00033 -0.00012 -0.00013 0.00001 -0.00000 0.00012 0.00001 0.00014 0.00030 -0.00003 0.00000 0.00007 0.00028 -0.00044 0.00012 -0.00027 0.00009 -0.00008 0.00007 -0.00020 -0.00014 -0.00019 -0.00022 0.00015 0.00015 0.00016 -0.00006 0.00005 0.00007 -0.00004 -0.00001 -0.00001 -0.00007 -0.00057 -0.00056 -0.00063 -0.00006 -0.00005 -0.00012 0.00072 0.00088 0.00013 0.00029 0.00019 0.00035 -0.00011 -0.00022 0.00044 0.00033 0.00049 0.00037 0.00034 0.00056 0.00034 0.00056 0.00057 0.00079 -0.00021 -0.00056 -0.00013 -0.00049 -0.00021 -0.00057 -0.00028 -0.00050 -0.00017 -0.00040 0.00038 0.00048 0.00025 0.00035 0.00002 0.00007 0.00001 0.00006 -0.00107 -0.00081 -0.00117 -0.00091 0.00016 0.00037 0.00021 0.00041 1.82509 1.86462 3.28491 3.30212 3.30011 1.94123 2.88435 1.86609 3.37750 1.85876 1.82441 1.86321 3.36570 1.91638 1.95481 2.99827 2.87617 1.82521 1.82601 1.82596 1.82398 3.22404 1.82438 1.87606 1.84796 1.82415 3.42954 1.85966 1.85906 1.85132 1.95747 1.98202 1.95433 1.96739 1.75444 2.00221 1.87499 1.79647 1.85198 2.04995 1.87981 1.89735 1.89301 1.81597 1.90769 1.94677 1.84882 1.93820 1.93476 1.82762 1.83897 1.85700 1.93774 2.05116 1.84267 1.87085 1.83452 1.68083 1.94112 1.76783 1.72500 1.82921 3.07161 3.12306 3.05093 3.02361 3.10219 3.00172 3.17704 3.02723 2.95984 2.99804 3.14525 3.15243 3.15050 3.14060 3.36475 3.17329 2.98032 3.02476 3.20794 3.34369 -3.09025 1.02326 -1.20866 1.04709 -1.12258 2.92868 -1.01534 3.09818 0.86625 1.73594 -0.36997 -2.44601 1.73127 -0.36824 -2.47414 0.04951 2.08508 -2.11177 -0.07619 2.23634 -2.01128 -0.43566 -2.49651 -2.50090 1.72143 1.81916 -0.24169 0.98909 -0.76177 -3.07157 1.46076 -0.95948 -2.71033 1.65701 -2.58399 -0.30137 1.74082 1.36189 -0.75307 -2.95007 1.21815 0.71314 2.56634 -1.27256 0.58064 -0.68375 -2.88806 -2.65516 1.42371 -0.45132 1.32331 1.41544 -3.09313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001392 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.274447e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 23 24 27 26 27 0.9658 0.9867 1.7382 1.7474 1.7462 1.0272 1.5263 0.9875 1.7872 0.9836 0.9654 0.986 1.7811 1.0141 1.0344 1.5868 1.5221 0.9659 0.9663 0.9663 0.9652 1.7059 0.9654 0.9928 0.9779 0.9653 1.8149 0.9841 0.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 3 3 16 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 106.0724 112.1674 113.5371 112.0021 112.7151 100.5161 114.7192 107.4271 102.926 106.1113 117.4477 107.7159 108.7057 108.4676 104.0529 109.3163 111.5451 105.9286 111.0607 110.8533 104.7161 105.3565 106.3959 111.0432 117.5302 105.5846 107.1914 105.1104 96.2973 111.2177 101.2815 98.8183 104.8078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 1 7 9 1 9 17 7 22 1 9 1 7 9 1 9 17 7 3 4 5 6 10 11 12 21 26 27 3 4 5 6 10 11 12 21 26 15 13 13 17 19 7 25 19 25 25 15 13 13 17 19 7 25 19 25 17 6 6 4 3 4 1 4 4 6 17 6 6 4 3 4 1 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.9899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.934 174.7893 173.2651 177.7358 172.0013 182.0259 173.4521 169.582 171.7866 180.2176 180.6318 180.5228 179.9349 192.7774 181.8068 170.7631 173.3027 183.7977 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 11 11 26 26 6 6 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 6 6 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 22 22 22 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 19 19 19 19 25 25 25 25 19 19 19 19 25 25 25 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 12 27 12 27 12 27 5 14 5 14 20 21 20 21 26 27 26 27 10 20 10 20 12 26 12 -177.0577 58.6292 -69.2471 60.0262 -64.2869 167.8368 -58.1712 177.5157 49.6394 99.4207 -21.248 -140.1533 99.178 -21.1093 -141.778 2.8428 119.4792 -121.0205 -4.3841 128.1045 -115.2591 -24.9812 -143.0718 -143.3106 98.5988 104.1974 -13.8932 56.6825 -43.6139 -175.9806 83.723 -54.9616 -155.258 94.9552 -148.0227 -17.2571 99.765 78.0086 -43.1755 -169.0406 69.7753 40.8586 147.036 -72.9128 33.2647 -39.1146 -165.4269 -152.0626 81.625 -25.8678 75.7989 81.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0248937983 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:1.5466,-1.3026,-1.7363;1.8102,-.9695,-2.6008;1.7805,-2.2645,-1.7339;1.4473,1.2314,.5415;2.2136,-.3363,-.4932;-1.2237,-1.2806,.5141;-1.0354,-.8074,-1.1927;-1.6114,-1.2729,-1.8078;.706,1.9159,.7683;.1471,1.5418,1.5365;-.1133,-1.0388,-1.4542;.0349,1.9581,-.0318;2.5227,.2523,.2358;3.2716,.7365,-.129;2.1222,-3.9161,-1.7272;2.7772,-4.0665,-2.417;-1.2807,-1.4617,1.4763;-2.2037,-1.6888,1.6278;-.9114,.9565,2.4911;-.64,.9074,3.4141;-1.0463,.0201,2.1812;-2.9955,2.2473,.8871;-2.4299,1.8554,1.5708;-3.0074,3.186,1.0995;-1.0459,1.9185,-1.0315;-1.0988,.9537,-1.2146;-1.821,2.0949,-.4513;2.5939,-4.1043,-.9088; 0.000000 0.963243 0.000000 0.989867 1.558650 0.000000 3.408731 3.853471 4.184454 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3.88965 3.90897 3.91608 3.92440 3.93897 3.94517 3.95046 3.96170 4.95866 4.97540 4.98085 5.00463 5.01126 5.02352 5.05284 5.05843 5.16975 5.35247 5.38170 5.38727 5.40051 5.42370 5.46037 5.47453 5.48809 5.59165 5.65218 5.65537 5.67304 5.67567 5.67791 5.69482 5.70134 5.74818 5.80487 49.85844 49.86310 49.87497 49.89248 49.89808 49.92241 49.93423 49.94846 49.97792 1-A. 6.2756 1.5904 0.6830 6.5099 -0.0240 -46.9602 -51.8484 7.0695 -14.4726 0.6009 32.9202 -14.0160 -18.9042 7.0695 -14.4726 0.6009 172.2653 2.2507 24.5622 14.8224 49.4669 16.4952 8.5879 -9.5969 -2.5173 1.2387 -638.6545 -466.2589 -480.2046 -3.7181 28.1900 101.6229 -4.1850 -114.1358 26.2163 -546.6928 -319.4762 -184.8109 -43.8662 -45.0255 -4.4583 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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8.432704 9.243745 4.121279 4.212188 2.817956 3.547942 3.150080 0.000000 6.134105 6.742028 6.770831 3.997102 5.545581 3.584950 4.212091 4.838805 3.161578 2.510543 4.881578 2.912840 5.350671 6.071413 7.994754 8.848773 3.536902 3.726865 1.864335 2.570287 2.305796 0.977904 0.000000 7.159265 7.626607 7.900454 4.936952 6.602772 4.912677 5.171355 5.686279 3.973245 3.598475 5.877177 3.554557 6.399176 6.992095 9.256251 10.059613 4.998234 5.113804 3.306777 3.900458 3.844301 0.965303 1.542808 0.000000 4.285624 4.545556 5.164733 3.067169 4.061600 3.536839 2.753335 3.358376 2.548152 2.877265 3.172946 1.522098 4.198501 4.710255 6.753412 7.405024 4.183470 4.680320 3.660808 4.596273 3.735739 2.779227 2.967842 3.270610 0.000000 3.615150 3.942922 4.430107 3.159285 3.701511 2.791085 1.781057 2.385248 2.889100 3.100501 2.283214 1.967561 4.031888 4.651342 5.956473 6.613157 3.574506 4.059507 3.716033 4.671024 3.526344 3.156930 3.256016 3.848907 0.984098 0.000000 5.044144 5.402848 5.858432 3.537752 4.763363 3.548134 3.150677 3.701953 2.820140 2.850469 3.766621 1.934863 4.811368 5.397335 7.350745 8.064516 4.049676 4.405587 3.260239 4.185974 3.417951 1.814909 2.153959 2.343886 0.983771 1.559204 0.000000 3.200637 3.725360 2.276867 5.592675 3.768955 5.016376 5.065415 5.377277 6.472532 6.531914 4.284521 6.635112 4.384781 4.802917 0.966262 1.530276 5.235463 5.875168 6.953172 7.285443 6.263882 8.693535 8.160881 9.487265 7.139725 6.405302 7.705707 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 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= 1.99D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 319 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 2.46899773e+00 6.25721818e-01 2.68713825e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 -0.000342594 0.000194784 0.001181851 0.000795532 0.001115741 -0.002472352 -0.000201075 0.000212715 -0.000142327 -0.001768645 0.001901835 0.000457701 -0.000877351 -0.001571463 -0.001336143 0.000480658 0.000606666 -0.003307570 -0.000703432 0.001260604 0.001813043 -0.001858627 -0.001282613 -0.001699737 -0.000582817 0.000655492 0.000268753 0.000891594 0.000789446 -0.001467040 0.001527621 -0.000488114 -0.000300904 0.002402060 -0.000304180 0.001775402 0.001106759 -0.001096944 0.001516713 0.002749236 0.001173546 -0.000398002 -0.002044829 -0.000220830 -0.000038035 0.001731562 -0.000902698 -0.003165984 0.001682751 -0.000870331 0.001207035 -0.002919267 -0.001508833 0.001020948 -0.002241507 0.001170657 -0.000400822 0.000202369 0.000108132 0.002278182 -0.000074723 0.000104051 0.000541091 -0.001360452 -0.000929038 -0.002060671 0.003300292 -0.002425100 0.003172488 -0.001080293 0.003460726 0.000545438 -0.000893422 0.001363240 -0.002284072 -0.000332561 -0.001581968 -0.000285377 -0.000757210 0.000259634 0.000072004 0.001168366 -0.001195156 0.003508386 0.003508386 0.001531634 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.766532708813 -688.766533228371 -0.000000519559 -688.766533229232 -0.000000000861 -688.766533234305 -0.000000005072 -688.766533234463 -0.000000000159 -688.766533234 5 6.863500729946e+02 -2.808557695034e+03 8.365980440798e+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) PT12657.400S Tue Aug 1 12:21:07 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 -0.810555 0.325492 0.496269 0.531150 0.479650 0.401929 -0.745909 0.345392 -0.663894 0.473654 0.443495 0.441826 -0.773407 0.336533 -0.641364 0.326586 -0.715576 0.317694 -0.775964 0.358551 0.454382 -0.673431 0.368285 0.314250 -0.696301 0.368205 0.386161 0.326896 1.00000 -19.17513 -19.14241 -19.14023 -19.13804 -19.13789 -19.13453 -19.12862 -19.12853 -19.12664 -1.08038 -1.03706 -1.03206 -1.02771 -1.02541 -1.01947 -1.01499 -1.00764 -1.00545 -0.57962 -0.56549 -0.55151 -0.54922 -0.54611 -0.54303 -0.54246 -0.53615 -0.53478 -0.53133 -0.44675 -0.43913 -0.43011 -0.42153 -0.40864 -0.40184 -0.40007 -0.39292 -0.38042 -0.34308 -0.33983 -0.33938 -0.33464 -0.33348 -0.33224 -0.32746 -0.32463 -0.00021 0.02357 0.04639 0.04934 0.05340 0.07643 0.08205 0.09386 0.10089 0.10564 0.11729 0.12315 0.12925 0.13247 0.13714 0.14471 0.14818 0.15847 0.16181 0.16868 0.17244 0.17682 0.18855 0.19305 0.19572 0.20396 0.20913 0.21459 0.21664 0.23124 0.23327 0.24505 0.24726 0.25246 0.25537 0.26328 0.26944 0.27496 0.28013 0.28360 0.28523 0.29033 0.29877 0.30759 0.31056 0.32014 0.32234 0.35597 0.36717 0.37826 0.39932 0.44701 0.45551 0.46098 0.46664 0.49233 0.49832 0.50589 0.51002 0.51647 0.52656 0.54631 0.55325 0.56453 0.57687 0.59302 0.59356 0.60692 0.61929 0.62873 0.64044 0.65391 0.67329 0.67440 0.90243 0.92677 0.93473 0.94786 0.95309 0.96303 0.97936 0.98078 0.99036 1.00566 1.01648 1.02463 1.03017 1.03954 1.04160 1.05254 1.06155 1.06798 1.07654 1.08352 1.09271 1.10235 1.11133 1.11766 1.12165 1.13648 1.15086 1.19140 1.21730 1.22848 1.23979 1.25950 1.27161 1.27752 1.28773 1.30043 1.30292 1.31788 1.32905 1.33559 1.34571 1.35025 1.35855 1.38289 1.40527 1.41421 1.42423 1.45448 1.46619 1.46852 1.49771 1.51360 1.53471 1.55509 1.56387 1.58515 1.59066 1.59651 1.61797 1.62834 1.64201 1.65117 1.67013 1.68164 1.69466 1.70542 1.74071 1.76346 1.77858 1.78972 1.83587 1.86866 1.88730 1.96789 2.01814 2.01939 2.02685 2.03006 2.03816 2.04843 2.08430 2.18380 2.21769 2.24233 2.25876 2.26790 2.27658 2.31908 2.34164 2.36031 2.37878 2.40549 2.45951 2.54435 2.55316 2.56584 2.57076 2.58585 2.60752 2.61744 2.62272 2.68837 2.71188 2.71723 2.73502 2.73542 2.75684 2.78221 2.80190 2.85625 2.88210 2.91145 3.07682 3.08580 3.08680 3.09787 3.10117 3.10881 3.11184 3.11561 3.12526 3.14009 3.14991 3.15174 3.16235 3.17097 3.18916 3.20453 3.26853 3.28351 3.29089 3.29806 3.30319 3.30749 3.31871 3.32723 3.33337 3.35663 3.50539 3.66507 3.66979 3.67630 3.70273 3.70669 3.71127 3.73741 3.74504 3.85941 3.86967 3.88177 3.90423 3.90615 3.91485 3.91925 3.93457 3.93585 3.94819 4.95761 4.96807 4.97903 5.00097 5.01375 5.02149 5.04680 5.05534 5.14756 5.35519 5.36975 5.37646 5.40520 5.42194 5.45207 5.46374 5.48043 5.58936 5.64547 5.64888 5.65671 5.66440 5.66737 5.67967 5.69439 5.70502 5.75576 49.85129 49.85500 49.86919 49.88902 49.89357 49.91611 49.92693 49.93646 49.96732 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 -0.781204 0.330125 0.467352 0.528183 0.466169 0.401342 -0.740451 0.345667 -0.626457 0.465344 0.432920 0.443985 -0.771692 0.339480 -0.647736 0.328246 -0.723667 0.321770 -0.756998 0.360452 0.440182 -0.703356 0.382570 0.318966 -0.716181 0.379162 0.388374 0.327453 1.00000 2.59137591e+00 5.86912830e-01 4.09051995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5866 1.4918 1.0397 6.8330 1.8444 -44.9530 -49.5810 6.1328 -16.1840 2.5187 32.7409 -14.0565 -18.6844 6.1328 -16.1840 2.5187 187.1353 1.5819 25.1573 18.4612 39.0309 22.6841 12.1155 -13.6723 -2.2494 4.4414 -511.3579 -450.9537 -459.2300 -84.0638 4.0343 108.2448 9.3240 -120.9777 25.8409 -528.0186 -322.6372 -181.6049 -27.0417 -40.2504 8.0963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7665332 9.578E-9 1.145E-5 1.8773054,-3.4540274,1.576722,-10.031917,-14.6357471,17.1061857 C01 [X(H19O9)] 2.0937136 -1.524565 -0.7204749 -0.000019688 -0.000012151 -0.000017758 0.000011721 -0.000001969 0.000007746 0.000003944 0.000024439 -0.000005125 0.000004810 -0.000014689 -0.000009260 0.000004970 0.000002501 0.000007148 -0.000000877 -0.000009820 0.000024362 0.000008491 0.000002671 -0.000014996 0.000000775 0.000007382 0.000000164 0.000002993 0.000006100 0.000009420 -0.000018037 -0.000012541 0.000021015 -0.000015613 0.000007534 0.000007855 0.000010166 -0.000004195 -0.000007822 0.000000744 0.000014811 0.000002111 -0.000000064 -0.000017350 0.000001836 -0.000001953 -0.000015795 -0.000000948 -0.000003804 0.000006914 0.000001901 -0.000012881 -0.000005013 -0.000037406 0.000006937 0.000008890 0.000002648 0.000016481 -0.000004865 -0.000018969 -0.000007435 -0.000004869 -0.000001799 -0.000005010 0.000015968 0.000014482 0.000023315 -0.000008341 0.000012016 -0.000016258 0.000009806 -0.000005427 0.000006339 -0.000000099 0.000003203 0.000014188 -0.000004629 0.000024557 0.000000539 0.000009522 -0.000003932 -0.000004572 0.000004370 -0.000005899 -0.000010222 -0.000004582 -0.000011121 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:1.5549,-1.2894,-1.8463;1.8547,-1.0279,-2.7263;1.8068,-2.2378,-1.7424;1.4551,1.2737,.5124;2.2395,-.2933,-.5972;-1.2865,-1.2837,.3847;-1.0704,-.7774,-1.3155;-1.6499,-1.223,-1.9462;.7083,1.9325,.7646;.1674,1.5355,1.5249;-.1492,-1.0107,-1.5783;.0374,1.9836,-.0211;2.5478,.2706,.1526;3.347,.7136,-.1601;2.1758,-3.9216,-1.4635;2.6591,-4.2995,-2.2101;-1.3219,-1.4869,1.3465;-2.2104,-1.83,1.5028;-.9315,.9179,2.4886;-.7169,.8552,3.4278;-1.085,-.0065,2.1604;-2.9311,2.2964,1.0596;-2.3119,1.8904,1.6984;-3.0075,3.2185,1.3346;-1.1141,1.9593,-1.0162;-1.1733,.9981,-1.2187;-1.8556,2.131,-.3929;2.7711,-4.0229,-.7092; Gaussian 16 GINC-CIBELES2-142 LAMSABHI Optimization basicity/ CONF126 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:1.5549,-1.2894,-1.8463;1.8547,-1.0279,-2.7263;1.8068,-2.2378,-1.7424;1.4551,1.2737,.5124;2.2395,-.2933,-.5972;-1.2865,-1.2837,.3847;-1.0704,-.7774,-1.3155;-1.6499,-1.223,-1.9462;.7083,1.9325,.7646;.1674,1.5355,1.5249;-.1492,-1.0107,-1.5783;.0374,1.9836,-.0211;2.5478,.2706,.1526;3.347,.7136,-.1601;2.1758,-3.9216,-1.4635;2.6591,-4.2995,-2.2101;-1.3219,-1.4869,1.3465;-2.2104,-1.83,1.5028;-.9315,.9179,2.4886;-.7169,.8552,3.4278;-1.085,-.0065,2.1604;-2.9311,2.2964,1.0596;-2.3119,1.8904,1.6984;-3.0075,3.2185,1.3346;-1.1141,1.9593,-1.0162;-1.1733,.9981,-1.2187;-1.8556,2.131,-.3929;2.7711,-4.0229,-.7092; Optimization basicity/ CONF126 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/CONF126/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 23 24 27 26 27 0.9658 0.9867 1.7382 1.7474 1.7462 1.0272 1.5263 0.9875 1.7872 0.9836 0.9654 0.986 1.7811 1.0141 1.0344 1.5868 1.5221 0.9659 0.9663 0.9663 0.9652 1.7059 0.9654 0.9928 0.9779 0.9653 1.8149 0.9841 0.9838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 3 3 16 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 106.0724 112.1674 113.5371 112.0021 112.7151 100.5161 114.7192 107.4271 102.926 106.1113 117.4477 107.7159 108.7057 108.4676 104.0529 109.3163 111.5451 105.9286 111.0607 110.8533 104.7161 105.3565 106.3959 111.0432 117.5302 105.5846 107.1914 105.1104 96.2973 111.2177 101.2815 98.8183 104.8078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 1 7 9 1 9 17 7 22 1 9 1 7 9 1 9 17 7 22 3 4 5 6 10 11 12 21 26 27 3 4 5 6 10 11 12 21 26 27 15 13 13 17 19 7 25 19 25 25 15 13 13 17 19 7 25 19 25 25 17 6 6 4 3 4 1 4 4 6 17 6 6 4 3 4 1 4 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.9899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.934 174.7893 173.2651 177.7358 172.0013 182.0259 173.4521 169.582 171.7866 180.2176 180.6318 180.5228 179.9349 192.7774 181.8068 170.7631 173.3027 183.7977 191.5815 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 11 11 26 26 6 6 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 6 6 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 22 22 22 22 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 19 19 19 19 25 25 25 25 19 19 19 19 25 25 25 25 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 12 27 12 27 12 27 5 14 5 14 20 21 20 21 26 27 26 27 10 20 10 20 12 26 12 26 -177.0577 58.6292 -69.2471 60.0262 -64.2869 167.8368 -58.1712 177.5157 49.6394 99.4207 -21.248 -140.1533 99.178 -21.1093 -141.778 2.8428 119.4792 -121.0205 -4.3841 128.1045 -115.2591 -24.9812 -143.0718 -143.3106 98.5988 104.1974 -13.8932 56.6825 -43.6139 -175.9806 83.723 -54.9616 -155.258 94.9552 -148.0227 -17.2571 99.765 78.0086 -43.1755 -169.0406 69.7753 40.8586 147.036 -72.9128 33.2647 -39.1146 -165.4269 -152.0626 81.625 -25.8678 75.7989 81.0866 -177.2468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00065 0.00094 0.00137 0.00206 0.00231 0.00255 0.00293 0.00307 0.00379 0.00396 0.00480 0.00517 0.00556 0.00621 0.00712 0.00733 0.00844 0.00861 0.00922 0.00976 0.01121 0.01185 0.01232 0.01327 0.01361 0.01459 0.01483 0.01531 0.01589 0.01711 0.01776 0.01824 0.01857 0.01899 0.01962 0.02007 0.02074 0.02146 0.02195 0.02396 0.02559 0.02686 0.03073 0.03326 0.03333 0.04152 0.04300 0.04662 0.05345 0.05613 0.06417 0.06563 0.06727 0.07036 0.07834 0.08515 0.10374 0.28299 0.34005 0.36350 0.37174 0.41786 0.43442 0.44268 0.44975 0.45397 0.45453 0.46211 0.50592 0.52238 0.52435 0.52504 0.52513 0.52636 0.52651 0.52660 0.52786 Angle between quadratic step and forces= 66.68 degrees. 1 2 0.00104998 0.00000081 0.00000049 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 1.82510 1.86467 3.28463 3.30205 3.29983 1.94121 2.88438 1.86612 3.37725 1.85882 1.82442 1.86323 3.36571 1.91630 1.95477 2.99857 2.87635 1.82523 1.82602 1.82597 1.82400 3.22376 1.82438 1.87610 1.84797 1.82416 3.42968 1.85968 1.85906 1.85131 1.95769 1.98160 1.95481 1.96725 1.75434 2.00223 1.87496 1.79640 1.85199 2.04985 1.88000 1.89727 1.89312 1.81607 1.90793 1.94683 1.84880 1.93837 1.93476 1.82764 1.83882 1.85696 1.93807 2.05129 1.84280 1.87084 1.83452 1.68070 1.94112 1.76770 1.72471 1.82924 3.07160 3.12299 3.05065 3.02405 3.10207 3.00199 3.17695 3.02731 2.95976 2.99824 3.14539 3.15262 3.15072 3.14046 3.36460 3.17313 2.98038 3.02470 3.20787 3.34373 -3.09024 1.02327 -1.20859 1.04765 -1.12202 2.92930 -1.01528 3.09823 0.86637 1.73522 -0.37085 -2.44614 1.73098 -0.36843 -2.47449 0.04962 2.08531 -2.11221 -0.07652 2.23585 -2.01165 -0.43600 -2.49707 -2.50124 1.72087 1.81859 -0.24248 0.98930 -0.76121 -3.07144 1.46124 -0.95926 -2.70976 1.65728 -2.58348 -0.30119 1.74123 1.36151 -0.75356 -2.95031 1.21781 0.71312 2.56626 -1.27257 0.58058 -0.68268 -2.88724 -2.65399 1.42463 -0.45148 1.32294 1.41523 -3.09354 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -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 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -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 0.00001 0.00000 -0.00000 -0.00001 -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 0.00000 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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00044 0.00030 0.00083 -0.00001 -0.00008 -0.00002 0.00076 -0.00010 -0.00001 -0.00008 -0.00005 0.00012 0.00006 -0.00073 -0.00034 -0.00001 -0.00001 -0.00002 -0.00002 0.00047 -0.00000 -0.00007 -0.00003 -0.00000 -0.00015 -0.00001 0.00001 -0.00007 -0.00100 0.00154 -0.00145 0.00050 0.00043 0.00018 -0.00036 0.00016 0.00001 0.00024 -0.00033 0.00015 -0.00014 -0.00008 -0.00017 0.00080 -0.00005 -0.00078 0.00023 -0.00006 0.00008 0.00011 -0.00067 0.00043 0.00028 -0.00000 -0.00001 0.00008 -0.00010 0.00044 0.00040 -0.00005 -0.00000 -0.00010 0.00034 -0.00047 0.00018 -0.00028 0.00007 -0.00020 0.00010 -0.00028 -0.00037 -0.00014 0.00002 -0.00003 0.00018 0.00014 -0.00002 -0.00008 0.00040 0.00008 -0.00010 -0.00011 -0.00025 -0.00173 -0.00175 -0.00188 -0.00041 -0.00042 -0.00056 0.00235 0.00156 0.00038 -0.00040 0.00067 -0.00011 -0.00072 -0.00109 0.00144 0.00107 0.00140 0.00103 -0.00048 0.00020 -0.00039 0.00029 0.00010 0.00079 -0.00031 -0.00083 0.00013 -0.00039 0.00013 -0.00039 -0.00087 -0.00060 -0.00074 -0.00047 0.00089 0.00026 0.00074 0.00011 0.00012 0.00022 0.00003 0.00013 -0.00086 -0.00156 -0.00073 -0.00143 0.00014 0.00066 0.00013 0.00065 -0.00001 -0.00008 0.00044 0.00030 0.00083 -0.00001 -0.00008 -0.00002 0.00076 -0.00010 -0.00001 -0.00008 -0.00005 0.00012 0.00006 -0.00073 -0.00034 -0.00001 -0.00001 -0.00002 -0.00002 0.00047 -0.00000 -0.00007 -0.00003 -0.00000 -0.00015 -0.00001 0.00001 -0.00007 -0.00100 0.00154 -0.00145 0.00050 0.00043 0.00018 -0.00036 0.00016 0.00001 0.00024 -0.00033 0.00015 -0.00014 -0.00008 -0.00017 0.00080 -0.00005 -0.00078 0.00023 -0.00006 0.00008 0.00011 -0.00067 0.00043 0.00028 -0.00000 -0.00001 0.00008 -0.00010 0.00044 0.00040 -0.00005 -0.00000 -0.00010 0.00034 -0.00047 0.00018 -0.00028 0.00007 -0.00020 0.00010 -0.00028 -0.00037 -0.00014 0.00002 -0.00003 0.00018 0.00014 -0.00002 -0.00008 0.00040 0.00008 -0.00010 -0.00011 -0.00025 -0.00173 -0.00175 -0.00188 -0.00041 -0.00042 -0.00056 0.00235 0.00156 0.00038 -0.00040 0.00067 -0.00011 -0.00072 -0.00109 0.00144 0.00107 0.00140 0.00103 -0.00048 0.00020 -0.00039 0.00029 0.00010 0.00079 -0.00031 -0.00083 0.00013 -0.00039 0.00013 -0.00039 -0.00087 -0.00060 -0.00074 -0.00047 0.00089 0.00026 0.00074 0.00011 0.00012 0.00022 0.00003 0.00013 -0.00086 -0.00156 -0.00073 -0.00143 0.00014 0.00066 0.00013 0.00065 1.82509 1.86459 3.28507 3.30235 3.30065 1.94120 2.88430 1.86610 3.37800 1.85872 1.82441 1.86316 3.36566 1.91642 1.95483 2.99784 2.87601 1.82521 1.82601 1.82595 1.82398 3.22423 1.82438 1.87604 1.84794 1.82415 3.42953 1.85966 1.85906 1.85124 1.95669 1.98314 1.95335 1.96774 1.75477 2.00241 1.87459 1.79656 1.85201 2.05009 1.87966 1.89742 1.89297 1.81598 1.90776 1.94763 1.84875 1.93760 1.93498 1.82758 1.83890 1.85707 1.93740 2.05172 1.84308 1.87084 1.83452 1.68079 1.94101 1.76813 1.72511 1.82919 3.07160 3.12289 3.05099 3.02357 3.10226 3.00171 3.17702 3.02711 2.95986 2.99796 3.14502 3.15248 3.15074 3.14042 3.36478 3.17327 2.98035 3.02462 3.20827 3.34381 -3.09034 1.02316 -1.20884 1.04592 -1.12376 2.92742 -1.01569 3.09781 0.86581 1.73756 -0.36928 -2.44575 1.73058 -0.36776 -2.47461 0.04890 2.08422 -2.11077 -0.07545 2.23724 -2.01062 -0.43648 -2.49687 -2.50163 1.72117 1.81869 -0.24169 0.98898 -0.76204 -3.07131 1.46085 -0.95913 -2.71015 1.65641 -2.58409 -0.30193 1.74075 1.36240 -0.75330 -2.94958 1.21792 0.71324 2.56649 -1.27254 0.58070 -0.68353 -2.88880 -2.65472 1.42320 -0.45134 1.32360 1.41536 -3.09289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.004529 0.001050 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.693382e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 596.8549610021 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) -0.0243488308 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965802 0.000000 0.986741 1.560162 0.000000 3.484669 3.993307 4.187912 0.000000 1.738150 2.284894 2.297807 2.074147 0.000000 3.612581 4.428477 3.873420 3.751382 3.791836 0.000000 2.726910 3.257258 3.254733 3.731835 3.421428 1.787161 0.000000 3.207004 3.595707 3.608305 4.681783 4.220390 2.359882 0.965439 0.000000 4.232462 4.718513 4.988276 1.027244 3.025408 3.803642 3.851529 4.781891 0.000000 4.611897 5.243139 5.253603 1.658828 3.484446 3.370679 3.866432 4.791635 1.014064 0.000000 1.747371 2.309535 2.314856 3.487564 2.680135 2.285077 0.985980 1.559661 3.858304 4.026488 0.000000 4.043087 4.437341 4.890178 1.672859 3.219545 3.548662 3.244383 4.103075 1.034422 1.614859 3.380139 0.000000 2.723031 3.233327 3.229882 1.526349 0.987509 4.143845 4.042913 4.925056 2.553450 3.024807 3.451268 3.044123 0.000000 3.172913 3.441718 3.686098 2.084571 1.559358 5.075038 4.803367 5.648902 3.050133 3.691165 4.148278 3.547634 0.965869 0.000000 2.731386 3.173500 1.746194 5.604899 3.730845 4.728863 4.521737 4.706554 6.433379 6.537887 3.727256 6.443984 4.508269 4.955432 0.000000 3.226765 3.408280 2.279388 6.318360 4.338979 5.603181 5.207171 5.301119 7.175740 7.362401 4.370567 7.151350 5.145846 5.459574 0.966288 0.000000 4.302161 5.185513 4.460268 4.003494 4.229236 0.983644 2.766424 3.319532 4.019038 3.374069 3.186947 3.970209 4.414576 5.376907 5.104724 6.033944 0.000000 5.068113 5.920651 5.180308 4.904032 5.154953 1.549863 3.217199 3.546567 4.818764 4.120775 3.796459 4.681742 5.373639 6.334095 5.693246 6.602743 0.965221 0.000000 5.463101 6.224531 5.946279 3.118935 4.587459 3.065839 4.167113 4.976652 2.586701 1.586775 4.568502 2.893708 4.240466 5.036209 6.978214 7.886125 2.690652 3.187200 0.000000 6.129983 6.930593 6.532039 3.659546 5.124525 3.762967 5.028900 5.836915 3.207014 2.205911 5.372641 3.706423 4.661270 5.423020 7.423719 8.351930 3.191129 3.625846 0.965423 0.000000 4.966743 5.793590 5.345426 3.287348 4.328900 2.196616 3.560461 4.320133 2.987321 2.085654 3.982759 3.159025 4.159965 5.054342 6.252554 7.179816 1.705942 2.241515 0.992791 1.576151 0.000000 6.436329 6.949019 7.131475 4.536991 6.015587 3.997166 4.307156 4.802330 3.669509 3.224317 5.063039 3.174623 5.911455 6.588499 8.432704 9.243745 4.121279 4.212188 2.817956 3.547942 3.150080 0.000000 6.134105 6.742028 6.770831 3.997102 5.545581 3.584950 4.212091 4.838805 3.161578 2.510543 4.881578 2.912840 5.350671 6.071413 7.994754 8.848773 3.536902 3.726865 1.864335 2.570287 2.305796 0.977904 0.000000 7.159265 7.626607 7.900454 4.936952 6.602772 4.912677 5.171355 5.686279 3.973245 3.598475 5.877177 3.554557 6.399176 6.992095 9.256251 10.059613 4.998234 5.113804 3.306777 3.900458 3.844301 0.965303 1.542808 0.000000 4.285624 4.545556 5.164733 3.067169 4.061600 3.536839 2.753335 3.358376 2.548152 2.877265 3.172946 1.522098 4.198501 4.710255 6.753412 7.405024 4.183470 4.680320 3.660808 4.596273 3.735739 2.779227 2.967842 3.270610 0.000000 3.615150 3.942922 4.430107 3.159285 3.701511 2.791085 1.781057 2.385248 2.889100 3.100501 2.283214 1.967561 4.031888 4.651342 5.956473 6.613157 3.574506 4.059507 3.716033 4.671024 3.526344 3.156930 3.256016 3.848907 0.984098 0.000000 5.044144 5.402848 5.858432 3.537752 4.763363 3.548134 3.150677 3.701953 2.820140 2.850469 3.766621 1.934863 4.811368 5.397335 7.350745 8.064516 4.049676 4.405587 3.260239 4.185974 3.417951 1.814909 2.153959 2.343886 0.983771 1.559204 0.000000 3.200637 3.725360 2.276867 5.592675 3.768955 5.016376 5.065415 5.377277 6.472532 6.531914 4.284521 6.635112 4.384781 4.802917 0.966262 1.530276 5.235463 5.875168 6.953172 7.285443 6.263882 8.693535 8.160881 9.487265 7.139725 6.405302 7.705707 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:2.5627,.439,-.8556;2.9195,.8797,-1.6375;3.3278,-.0073,-.4207;-.2455,1.9493,.55;1.762,1.5497,.215;-.0351,-1.788,.3029;.4389,-1.2072,-1.3194;.6653,-1.9045,-1.9476;-1.2477,1.8166,.3677;-1.6035,1.1119,1.0043;1.2528,-.6613,-1.2115;-1.3568,1.3882,-.5675;1.2444,2.1172,.8358;1.5369,3.0232,.6731;4.601,-.8627,.4137;5.4555,-.7159,-.013;-.3097,-1.9965,1.2241;-.6602,-2.8952,1.1892;-2.219,-.1656,1.7163;-2.4344,-.0931,2.6546;-1.5327,-.8774,1.627;-3.7707,-.6736,-.5804;-3.3853,-.5121,.3037;-4.5694,-.1323,-.6094;-1.6112,.5613,-1.8198;-.8952,-.1108,-1.7555;-2.4244,.091,-1.5273;4.7132,-.5225,1.3112; 1.0300475 0.4238885 0.4029286 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= 1.99D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 319 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766533234464 -688.766533234 1 6.863500437321e+02 -2.808557704300e+03 8.365980826084e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.68D+01 1.22D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.09D+00 1.22D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.02D-02 1.21D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.78D-05 4.10D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.97D-08 1.87D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.68D-11 7.36D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.51D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.91D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.013 0.312 92.425 -0.337 0.608 94.353 91.458 0.179 86.504 -1.135 0.786 88.902 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4354.400S Tue Aug 1 12:30:13 2023 -19.17513 -19.14241 -19.14023 -19.13804 -19.13789 -19.13453 -19.12862 -19.12853 -19.12664 -1.08038 -1.03706 -1.03206 -1.02771 -1.02541 -1.01947 -1.01499 -1.00764 -1.00545 -0.57962 -0.56549 -0.55151 -0.54922 -0.54611 -0.54303 -0.54246 -0.53615 -0.53478 -0.53133 -0.44675 -0.43913 -0.43011 -0.42153 -0.40864 -0.40184 -0.40007 -0.39292 -0.38042 -0.34308 -0.33983 -0.33938 -0.33464 -0.33348 -0.33224 -0.32746 -0.32463 -0.00021 0.02357 0.04639 0.04934 0.05340 0.07643 0.08205 0.09386 0.10089 0.10564 0.11729 0.12315 0.12925 0.13247 0.13714 0.14471 0.14818 0.15847 0.16181 0.16868 0.17244 0.17682 0.18855 0.19305 0.19572 0.20396 0.20913 0.21459 0.21664 0.23124 0.23327 0.24505 0.24726 0.25246 0.25537 0.26328 0.26944 0.27496 0.28013 0.28360 0.28523 0.29033 0.29877 0.30759 0.31056 0.32014 0.32234 0.35597 0.36717 0.37826 0.39932 0.44701 0.45551 0.46098 0.46664 0.49233 0.49832 0.50589 0.51002 0.51647 0.52656 0.54631 0.55325 0.56453 0.57687 0.59302 0.59356 0.60692 0.61929 0.62873 0.64044 0.65391 0.67329 0.67440 0.90243 0.92677 0.93473 0.94786 0.95309 0.96303 0.97936 0.98078 0.99036 1.00566 1.01648 1.02463 1.03017 1.03954 1.04160 1.05254 1.06155 1.06798 1.07654 1.08352 1.09271 1.10235 1.11133 1.11766 1.12165 1.13648 1.15086 1.19140 1.21730 1.22848 1.23979 1.25950 1.27161 1.27752 1.28773 1.30043 1.30292 1.31788 1.32905 1.33559 1.34571 1.35025 1.35855 1.38289 1.40527 1.41421 1.42423 1.45448 1.46619 1.46852 1.49771 1.51360 1.53471 1.55509 1.56387 1.58515 1.59066 1.59651 1.61797 1.62834 1.64201 1.65117 1.67013 1.68164 1.69466 1.70542 1.74071 1.76346 1.77858 1.78972 1.83587 1.86866 1.88730 1.96789 2.01814 2.01939 2.02685 2.03006 2.03816 2.04843 2.08430 2.18380 2.21769 2.24233 2.25876 2.26790 2.27658 2.31908 2.34164 2.36031 2.37878 2.40549 2.45951 2.54435 2.55316 2.56584 2.57076 2.58585 2.60752 2.61744 2.62272 2.68837 2.71188 2.71723 2.73502 2.73542 2.75684 2.78221 2.80190 2.85625 2.88210 2.91145 3.07682 3.08580 3.08680 3.09787 3.10117 3.10882 3.11184 3.11561 3.12526 3.14009 3.14991 3.15174 3.16235 3.17097 3.18916 3.20453 3.26853 3.28351 3.29089 3.29806 3.30319 3.30749 3.31871 3.32723 3.33337 3.35663 3.50539 3.66507 3.66979 3.67630 3.70273 3.70669 3.71127 3.73741 3.74504 3.85941 3.86967 3.88177 3.90423 3.90615 3.91485 3.91925 3.93457 3.93585 3.94820 4.95761 4.96807 4.97903 5.00097 5.01375 5.02149 5.04680 5.05534 5.14756 5.35519 5.36975 5.37646 5.40520 5.42194 5.45207 5.46374 5.48044 5.58936 5.64547 5.64888 5.65671 5.66440 5.66737 5.67967 5.69439 5.70502 5.75576 49.85129 49.85500 49.86919 49.88902 49.89357 49.91611 49.92693 49.93646 49.96732 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 -0.781203 0.330124 0.467351 0.528183 0.466168 0.401342 -0.740451 0.345667 -0.626456 0.465344 0.432920 0.443985 -0.771691 0.339480 -0.647736 0.328246 -0.723667 0.321770 -0.756997 0.360452 0.440181 -0.703358 0.382570 0.318966 -0.716180 0.379162 0.388374 0.327453 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 0.016273 0.038137 0.811056 0.033957 0.007963 -0.000556 0.043636 -0.001821 0.051355 1.00000 2.59137479e+00 5.86914524e-01 4.09052851e-01 9.90130222e+01 3.12057527e-01 9.24250806e+01 -3.37046710e-01 6.08242916e-01 9.43528765e+01 -0.0009 -0.0005 0.0006 6.1913 9.4948 12.0946 18.7614 27.3164 38.7562 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 16.4856 27.2019 38.7264 48.3301 55.7127 58.4969 64.4652 78.1378 100.2446 117.1750 173.5435 178.2609 183.5815 196.8270 198.6820 213.9681 238.5351 242.2069 267.7203 274.5387 283.4286 288.1779 293.0834 296.1197 310.8976 312.1967 316.5324 325.1956 342.1492 354.3694 416.2554 426.0517 476.7366 491.1217 516.9886 529.2146 591.3662 634.1007 696.2014 708.2597 741.4785 772.9647 798.3696 829.1025 839.7002 902.6754 969.6261 1052.2972 1366.8864 1592.8781 1600.2167 1603.5903 1611.3973 1617.1822 1628.5501 1632.1104 1651.3745 1705.3803 1763.0383 2442.9398 2610.9256 2888.2359 3241.4843 3322.4044 3337.8564 3406.7493 3411.9488 3431.2877 3462.6127 3551.4034 3775.5907 3819.4153 3823.1827 3827.0083 3827.6982 3829.1556 3829.6121 3853.6506 5.2274 5.1755 5.3363 5.6971 5.5541 5.3992 5.7390 5.9069 6.5121 6.2858 4.2875 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.7665332 7.957E-9 1.147E-5 0.231811 0.2547763 -688.5117569 -688.5108127 -688.5874394 1.8772931,-3.4540188,1.5767256,-10.0319179,-14.6357434,17.1061876 C01 [X(H19O9)] 2.0937145 -1.5245633 -0.7204737 -1.0982749 0.039377 -0.1190543 0.0339854 -1.1899156 -0.0420549 -0.1115575 -0.0708396 -0.8230095 0.3924618 0.0145791 0.0518507 0.0358396 0.3790703 -0.051883 0.0365347 -0.0016509 0.3406318 0.430626 -0.1526699 0.0567054 -0.1708231 1.0550363 -0.1118354 0.0628701 -0.156342 0.3696006 1.162407 -0.5711714 -0.2679826 -0.5991029 0.8332367 0.2204205 -0.2661545 0.2145627 0.4423159 0.4553226 0.170607 0.2293998 0.1463007 0.6892432 0.3138205 0.2091088 0.3144275 0.7288772 0.3652074 -0.0057307 -0.1346029 -0.0038933 0.4328562 -0.153782 -0.1174413 -0.1426324 0.9692101 -1.0948795 0.0674767 0.0944108 0.071052 -1.0325435 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0.000024670 0.000000535 0.000009658 -0.000003923 -0.000004464 0.000004359 -0.000006012 -0.000010224 -0.000004572 -0.000011137 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:1.5549,-1.2894,-1.8463;1.8547,-1.0279,-2.7263;1.8068,-2.2378,-1.7424;1.4551,1.2737,.5124;2.2395,-.2933,-.5972;-1.2865,-1.2837,.3847;-1.0704,-.7774,-1.3155;-1.6499,-1.223,-1.9462;.7083,1.9325,.7646;.1674,1.5355,1.5249;-.1492,-1.0107,-1.5783;.0374,1.9836,-.0211;2.5478,.2706,.1526;3.347,.7136,-.1601;2.1758,-3.9216,-1.4635;2.6591,-4.2995,-2.2101;-1.3219,-1.4869,1.3465;-2.2104,-1.83,1.5028;-.9315,.9179,2.4886;-.7169,.8552,3.4278;-1.085,-.0065,2.1604;-2.9311,2.2964,1.0596;-2.3119,1.8904,1.6984;-3.0075,3.2185,1.3346;-1.1141,1.9593,-1.0162;-1.1733,.9981,-1.2187;-1.8556,2.131,-.3929;2.7711,-4.0229,-.7092; 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:1.5549,-1.2894,-1.8463;1.8547,-1.0279,-2.7263;1.8068,-2.2378,-1.7424;1.4551,1.2737,.5124;2.2395,-.2933,-.5972;-1.2865,-1.2837,.3847;-1.0704,-.7774,-1.3155;-1.6499,-1.223,-1.9462;.7083,1.9325,.7646;.1674,1.5355,1.5249;-.1492,-1.0107,-1.5783;.0374,1.9836,-.0211;2.5478,.2706,.1526;3.347,.7136,-.1601;2.1758,-3.9216,-1.4635;2.6591,-4.2995,-2.2101;-1.3219,-1.4869,1.3465;-2.2104,-1.83,1.5028;-.9315,.9179,2.4886;-.7169,.8552,3.4278;-1.085,-.0065,2.1604;-2.9311,2.2964,1.0596;-2.3119,1.8904,1.6984;-3.0075,3.2185,1.3346;-1.1141,1.9593,-1.0162;-1.1733,.9981,-1.2187;-1.8556,2.131,-.3929;2.7711,-4.0229,-.7092; 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/ CONF126 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 45 596.8549610021 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) -0.0243488308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965802 0.000000 0.986741 1.560162 0.000000 3.484669 3.993307 4.187912 0.000000 1.738150 2.284894 2.297807 2.074147 0.000000 3.612581 4.428477 3.873420 3.751382 3.791836 0.000000 2.726910 3.257258 3.254733 3.731835 3.421428 1.787161 0.000000 3.207004 3.595707 3.608305 4.681783 4.220390 2.359882 0.965439 0.000000 4.232462 4.718513 4.988276 1.027244 3.025408 3.803642 3.851529 4.781891 0.000000 4.611897 5.243139 5.253603 1.658828 3.484446 3.370679 3.866432 4.791635 1.014064 0.000000 1.747371 2.309535 2.314856 3.487564 2.680135 2.285077 0.985980 1.559661 3.858304 4.026488 0.000000 4.043087 4.437341 4.890178 1.672859 3.219545 3.548662 3.244383 4.103075 1.034422 1.614859 3.380139 0.000000 2.723031 3.233327 3.229882 1.526349 0.987509 4.143845 4.042913 4.925056 2.553450 3.024807 3.451268 3.044123 0.000000 3.172913 3.441718 3.686098 2.084571 1.559358 5.075038 4.803367 5.648902 3.050133 3.691165 4.148278 3.547634 0.965869 0.000000 2.731386 3.173500 1.746194 5.604899 3.730845 4.728863 4.521737 4.706554 6.433379 6.537887 3.727256 6.443984 4.508269 4.955432 0.000000 3.226765 3.408280 2.279388 6.318360 4.338979 5.603181 5.207171 5.301119 7.175740 7.362401 4.370567 7.151350 5.145846 5.459574 0.966288 0.000000 4.302161 5.185513 4.460268 4.003494 4.229236 0.983644 2.766424 3.319532 4.019038 3.374069 3.186947 3.970209 4.414576 5.376907 5.104724 6.033944 0.000000 5.068113 5.920651 5.180308 4.904032 5.154953 1.549863 3.217199 3.546567 4.818764 4.120775 3.796459 4.681742 5.373639 6.334095 5.693246 6.602743 0.965221 0.000000 5.463101 6.224531 5.946279 3.118935 4.587459 3.065839 4.167113 4.976652 2.586701 1.586775 4.568502 2.893708 4.240466 5.036209 6.978214 7.886125 2.690652 3.187200 0.000000 6.129983 6.930593 6.532039 3.659546 5.124525 3.762967 5.028900 5.836915 3.207014 2.205911 5.372641 3.706423 4.661270 5.423020 7.423719 8.351930 3.191129 3.625846 0.965423 0.000000 4.966743 5.793590 5.345426 3.287348 4.328900 2.196616 3.560461 4.320133 2.987321 2.085654 3.982759 3.159025 4.159965 5.054342 6.252554 7.179816 1.705942 2.241515 0.992791 1.576151 0.000000 6.436329 6.949019 7.131475 4.536991 6.015587 3.997166 4.307156 4.802330 3.669509 3.224317 5.063039 3.174623 5.911455 6.588499 8.432704 9.243745 4.121279 4.212188 2.817956 3.547942 3.150080 0.000000 6.134105 6.742028 6.770831 3.997102 5.545581 3.584950 4.212091 4.838805 3.161578 2.510543 4.881578 2.912840 5.350671 6.071413 7.994754 8.848773 3.536902 3.726865 1.864335 2.570287 2.305796 0.977904 0.000000 7.159265 7.626607 7.900454 4.936952 6.602772 4.912677 5.171355 5.686279 3.973245 3.598475 5.877177 3.554557 6.399176 6.992095 9.256251 10.059613 4.998234 5.113804 3.306777 3.900458 3.844301 0.965303 1.542808 0.000000 4.285624 4.545556 5.164733 3.067169 4.061600 3.536839 2.753335 3.358376 2.548152 2.877265 3.172946 1.522098 4.198501 4.710255 6.753412 7.405024 4.183470 4.680320 3.660808 4.596273 3.735739 2.779227 2.967842 3.270610 0.000000 3.615150 3.942922 4.430107 3.159285 3.701511 2.791085 1.781057 2.385248 2.889100 3.100501 2.283214 1.967561 4.031888 4.651342 5.956473 6.613157 3.574506 4.059507 3.716033 4.671024 3.526344 3.156930 3.256016 3.848907 0.984098 0.000000 5.044144 5.402848 5.858432 3.537752 4.763363 3.548134 3.150677 3.701953 2.820140 2.850469 3.766621 1.934863 4.811368 5.397335 7.350745 8.064516 4.049676 4.405587 3.260239 4.185974 3.417951 1.814909 2.153959 2.343886 0.983771 1.559204 0.000000 3.200637 3.725360 2.276867 5.592675 3.768955 5.016376 5.065415 5.377277 6.472532 6.531914 4.284521 6.635112 4.384781 4.802917 0.966262 1.530276 5.235463 5.875168 6.953172 7.285443 6.263882 8.693535 8.160881 9.487265 7.139725 6.405302 7.705707 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:2.5627,.439,-.8556;2.9195,.8797,-1.6375;3.3278,-.0073,-.4207;-.2455,1.9493,.55;1.762,1.5497,.215;-.0351,-1.788,.3029;.4389,-1.2072,-1.3194;.6653,-1.9045,-1.9476;-1.2477,1.8166,.3677;-1.6035,1.1119,1.0043;1.2528,-.6613,-1.2115;-1.3568,1.3882,-.5675;1.2444,2.1172,.8358;1.5369,3.0232,.6731;4.601,-.8627,.4137;5.4555,-.7159,-.013;-.3097,-1.9965,1.2241;-.6602,-2.8952,1.1892;-2.219,-.1656,1.7163;-2.4344,-.0931,2.6546;-1.5327,-.8774,1.627;-3.7707,-.6736,-.5804;-3.3853,-.5121,.3037;-4.5694,-.1323,-.6094;-1.6112,.5613,-1.8198;-.8952,-.1108,-1.7555;-2.4244,.091,-1.5273;4.7132,-.5225,1.3112; 1.0300475 0.4238885 0.4029286 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= 1.99D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 319 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766533234462 -688.766533234448 0.000000000013 -688.766533234 2 6.863500628872e+02 -2.808557736302e+03 8.365980954554e+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. PT125.700S Tue Aug 1 12:30:29 2023 -19.17513 -19.14241 -19.14023 -19.13804 -19.13789 -19.13453 -19.12862 -19.12853 -19.12664 -1.08038 -1.03706 -1.03206 -1.02771 -1.02541 -1.01947 -1.01499 -1.00764 -1.00545 -0.57962 -0.56549 -0.55151 -0.54922 -0.54611 -0.54303 -0.54246 -0.53615 -0.53478 -0.53133 -0.44675 -0.43913 -0.43011 -0.42153 -0.40864 -0.40184 -0.40007 -0.39292 -0.38042 -0.34308 -0.33983 -0.33938 -0.33464 -0.33348 -0.33224 -0.32746 -0.32463 -0.00021 0.02357 0.04639 0.04934 0.05340 0.07643 0.08205 0.09386 0.10089 0.10564 0.11729 0.12315 0.12925 0.13247 0.13714 0.14471 0.14818 0.15847 0.16181 0.16868 0.17244 0.17682 0.18855 0.19305 0.19572 0.20396 0.20913 0.21459 0.21664 0.23124 0.23327 0.24505 0.24726 0.25246 0.25537 0.26328 0.26944 0.27496 0.28013 0.28360 0.28523 0.29033 0.29877 0.30759 0.31056 0.32014 0.32234 0.35597 0.36717 0.37826 0.39932 0.44701 0.45551 0.46098 0.46664 0.49233 0.49832 0.50589 0.51002 0.51647 0.52656 0.54631 0.55325 0.56453 0.57687 0.59302 0.59356 0.60692 0.61929 0.62873 0.64044 0.65391 0.67329 0.67440 0.90243 0.92677 0.93473 0.94786 0.95309 0.96303 0.97936 0.98078 0.99036 1.00566 1.01648 1.02463 1.03017 1.03954 1.04160 1.05254 1.06155 1.06798 1.07654 1.08352 1.09271 1.10235 1.11133 1.11766 1.12165 1.13648 1.15086 1.19140 1.21730 1.22848 1.23979 1.25950 1.27161 1.27752 1.28773 1.30043 1.30292 1.31788 1.32905 1.33559 1.34571 1.35025 1.35855 1.38289 1.40527 1.41421 1.42423 1.45448 1.46619 1.46852 1.49771 1.51360 1.53471 1.55509 1.56387 1.58515 1.59066 1.59651 1.61797 1.62834 1.64201 1.65117 1.67013 1.68164 1.69466 1.70542 1.74071 1.76346 1.77858 1.78972 1.83587 1.86866 1.88730 1.96789 2.01814 2.01939 2.02685 2.03006 2.03816 2.04843 2.08430 2.18380 2.21769 2.24233 2.25876 2.26790 2.27658 2.31908 2.34164 2.36031 2.37878 2.40549 2.45951 2.54435 2.55316 2.56584 2.57076 2.58585 2.60752 2.61744 2.62272 2.68837 2.71188 2.71723 2.73502 2.73542 2.75684 2.78221 2.80190 2.85625 2.88210 2.91145 3.07682 3.08580 3.08680 3.09787 3.10117 3.10882 3.11184 3.11561 3.12526 3.14009 3.14991 3.15174 3.16235 3.17097 3.18916 3.20453 3.26853 3.28351 3.29089 3.29806 3.30319 3.30749 3.31871 3.32723 3.33337 3.35663 3.50539 3.66507 3.66979 3.67630 3.70273 3.70669 3.71127 3.73741 3.74504 3.85941 3.86967 3.88177 3.90423 3.90615 3.91485 3.91925 3.93457 3.93585 3.94819 4.95761 4.96807 4.97903 5.00097 5.01375 5.02149 5.04680 5.05534 5.14756 5.35519 5.36975 5.37646 5.40520 5.42194 5.45207 5.46374 5.48043 5.58936 5.64547 5.64888 5.65671 5.66440 5.66737 5.67967 5.69439 5.70502 5.75576 49.85129 49.85500 49.86919 49.88902 49.89357 49.91611 49.92693 49.93646 49.96732 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 -0.781204 0.330125 0.467352 0.528183 0.466168 0.401342 -0.740451 0.345667 -0.626457 0.465344 0.432920 0.443985 -0.771692 0.339480 -0.647736 0.328246 -0.723667 0.321770 -0.756998 0.360452 0.440181 -0.703357 0.382570 0.318966 -0.716181 0.379162 0.388374 0.327453 1.00000 6.5866 1.4918 1.0397 6.8330 1.8443 -44.9530 -49.5810 6.1328 -16.1840 2.5187 32.7409 -14.0565 -18.6844 6.1328 -16.1840 2.5187 187.1352 1.5819 25.1573 18.4612 39.0309 22.6841 12.1155 -13.6723 -2.2494 4.4414 -511.3580 -450.9538 -459.2301 -84.0638 4.0343 108.2448 9.3240 -120.9777 25.8409 -528.0187 -322.6373 -181.6049 -27.0417 -40.2503 8.0963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-142 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF126 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7665332 RMSD=7.492e-09 Dipole=2.0937139,-1.5245644,-0.7204745 Quadrupole=1.8773003,-3.4540238,1.5767235,-10.0319183,-14.6357455,17.1061863 PG=C01 [X(H19O9)] 0 1.5548612825 -1.2894221905 -1.846258247 0 1.8547484985 -1.0279201255 -2.7262907072 0 1.8067568223 -2.2378022001 -1.7424272048 0 1.4550857832 1.2736753319 0.5124478226 0 2.2395269098 -0.2933005194 -0.5972019025 0 -1.2865035178 -1.2837157232 0.3847405649 0 -1.07043448 -0.7773885692 -1.3155220346 0 -1.6498957108 -1.2229653353 -1.9462029508 0 0.7083433748 1.9324954182 0.7645632697 0 0.1673794748 1.5354721251 1.5248630096 0 -0.1491907802 -1.0106551317 -1.5783010585 0 0.0374302411 1.983619743 -0.0211147792 0 2.5477906998 0.2705533161 0.1526083336 0 3.3470441703 0.7136386216 -0.1600772022 0 2.1758044026 -3.9216104706 -1.4635224212 0 2.6590994409 -4.2994539476 -2.2100965768 0 -1.3218968899 -1.486877099 1.3465249386 0 -2.2104463447 -1.8299767056 1.5027759011 0 -0.9315051293 0.917863042 2.4886403081 0 -0.7169437729 0.855235631 3.4278328076 0 -1.0850010157 -0.0064531173 2.1604429044 0 -2.9311382478 2.2963720192 1.0596346951 0 -2.3118884036 1.8903693751 1.6983745393 0 -3.0075492415 3.2185216686 1.3346108352 0 -1.1141230493 1.9592754021 -1.0161601661 0 -1.1732999437 0.9980548567 -1.2186502857 0 -1.8556445552 2.131046105 -0.3929062408 0 2.7711093365 -4.0228987497 -0.7091912139 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:1.5549,-1.2894,-1.8463;1.8547,-1.0279,-2.7263;1.8068,-2.2378,-1.7424;1.4551,1.2737,.5124;2.2395,-.2933,-.5972;-1.2865,-1.2837,.3847;-1.0704,-.7774,-1.3155;-1.6499,-1.223,-1.9462;.7083,1.9325,.7646;.1674,1.5355,1.5249;-.1492,-1.0107,-1.5783;.0374,1.9836,-.0211;2.5478,.2706,.1526;3.347,.7136,-.1601;2.1758,-3.9216,-1.4635;2.6591,-4.2995,-2.2101;-1.3219,-1.4869,1.3465;-2.2104,-1.83,1.5028;-.9315,.9179,2.4886;-.7169,.8552,3.4278;-1.085,-.0065,2.1604;-2.9311,2.2964,1.0596;-2.3119,1.8904,1.6984;-3.0075,3.2185,1.3346;-1.1141,1.9593,-1.0162;-1.1733,.9981,-1.2187;-1.8556,2.131,-.3929;2.7711,-4.0229,-.7092; 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/ CONF126 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 45 596.8549610021 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) -0.0243488308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965802 0.000000 0.986741 1.560162 0.000000 3.484669 3.993307 4.187912 0.000000 1.738150 2.284894 2.297807 2.074147 0.000000 3.612581 4.428477 3.873420 3.751382 3.791836 0.000000 2.726910 3.257258 3.254733 3.731835 3.421428 1.787161 0.000000 3.207004 3.595707 3.608305 4.681783 4.220390 2.359882 0.965439 0.000000 4.232462 4.718513 4.988276 1.027244 3.025408 3.803642 3.851529 4.781891 0.000000 4.611897 5.243139 5.253603 1.658828 3.484446 3.370679 3.866432 4.791635 1.014064 0.000000 1.747371 2.309535 2.314856 3.487564 2.680135 2.285077 0.985980 1.559661 3.858304 4.026488 0.000000 4.043087 4.437341 4.890178 1.672859 3.219545 3.548662 3.244383 4.103075 1.034422 1.614859 3.380139 0.000000 2.723031 3.233327 3.229882 1.526349 0.987509 4.143845 4.042913 4.925056 2.553450 3.024807 3.451268 3.044123 0.000000 3.172913 3.441718 3.686098 2.084571 1.559358 5.075038 4.803367 5.648902 3.050133 3.691165 4.148278 3.547634 0.965869 0.000000 2.731386 3.173500 1.746194 5.604899 3.730845 4.728863 4.521737 4.706554 6.433379 6.537887 3.727256 6.443984 4.508269 4.955432 0.000000 3.226765 3.408280 2.279388 6.318360 4.338979 5.603181 5.207171 5.301119 7.175740 7.362401 4.370567 7.151350 5.145846 5.459574 0.966288 0.000000 4.302161 5.185513 4.460268 4.003494 4.229236 0.983644 2.766424 3.319532 4.019038 3.374069 3.186947 3.970209 4.414576 5.376907 5.104724 6.033944 0.000000 5.068113 5.920651 5.180308 4.904032 5.154953 1.549863 3.217199 3.546567 4.818764 4.120775 3.796459 4.681742 5.373639 6.334095 5.693246 6.602743 0.965221 0.000000 5.463101 6.224531 5.946279 3.118935 4.587459 3.065839 4.167113 4.976652 2.586701 1.586775 4.568502 2.893708 4.240466 5.036209 6.978214 7.886125 2.690652 3.187200 0.000000 6.129983 6.930593 6.532039 3.659546 5.124525 3.762967 5.028900 5.836915 3.207014 2.205911 5.372641 3.706423 4.661270 5.423020 7.423719 8.351930 3.191129 3.625846 0.965423 0.000000 4.966743 5.793590 5.345426 3.287348 4.328900 2.196616 3.560461 4.320133 2.987321 2.085654 3.982759 3.159025 4.159965 5.054342 6.252554 7.179816 1.705942 2.241515 0.992791 1.576151 0.000000 6.436329 6.949019 7.131475 4.536991 6.015587 3.997166 4.307156 4.802330 3.669509 3.224317 5.063039 3.174623 5.911455 6.588499 8.432704 9.243745 4.121279 4.212188 2.817956 3.547942 3.150080 0.000000 6.134105 6.742028 6.770831 3.997102 5.545581 3.584950 4.212091 4.838805 3.161578 2.510543 4.881578 2.912840 5.350671 6.071413 7.994754 8.848773 3.536902 3.726865 1.864335 2.570287 2.305796 0.977904 0.000000 7.159265 7.626607 7.900454 4.936952 6.602772 4.912677 5.171355 5.686279 3.973245 3.598475 5.877177 3.554557 6.399176 6.992095 9.256251 10.059613 4.998234 5.113804 3.306777 3.900458 3.844301 0.965303 1.542808 0.000000 4.285624 4.545556 5.164733 3.067169 4.061600 3.536839 2.753335 3.358376 2.548152 2.877265 3.172946 1.522098 4.198501 4.710255 6.753412 7.405024 4.183470 4.680320 3.660808 4.596273 3.735739 2.779227 2.967842 3.270610 0.000000 3.615150 3.942922 4.430107 3.159285 3.701511 2.791085 1.781057 2.385248 2.889100 3.100501 2.283214 1.967561 4.031888 4.651342 5.956473 6.613157 3.574506 4.059507 3.716033 4.671024 3.526344 3.156930 3.256016 3.848907 0.984098 0.000000 5.044144 5.402848 5.858432 3.537752 4.763363 3.548134 3.150677 3.701953 2.820140 2.850469 3.766621 1.934863 4.811368 5.397335 7.350745 8.064516 4.049676 4.405587 3.260239 4.185974 3.417951 1.814909 2.153959 2.343886 0.983771 1.559204 0.000000 3.200637 3.725360 2.276867 5.592675 3.768955 5.016376 5.065415 5.377277 6.472532 6.531914 4.284521 6.635112 4.384781 4.802917 0.966262 1.530276 5.235463 5.875168 6.953172 7.285443 6.263882 8.693535 8.160881 9.487265 7.139725 6.405302 7.705707 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:2.5627,.439,-.8556;2.9195,.8797,-1.6375;3.3278,-.0073,-.4207;-.2455,1.9493,.55;1.762,1.5497,.215;-.0351,-1.788,.3029;.4389,-1.2072,-1.3194;.6653,-1.9045,-1.9476;-1.2477,1.8166,.3677;-1.6035,1.1119,1.0043;1.2528,-.6613,-1.2115;-1.3568,1.3882,-.5675;1.2444,2.1172,.8358;1.5369,3.0232,.6731;4.601,-.8627,.4137;5.4555,-.7159,-.013;-.3097,-1.9965,1.2241;-.6602,-2.8952,1.1892;-2.219,-.1656,1.7163;-2.4344,-.0931,2.6546;-1.5327,-.8774,1.627;-3.7707,-.6736,-.5804;-3.3853,-.5121,.3037;-4.5694,-.1323,-.6094;-1.6112,.5613,-1.8198;-.8952,-.1108,-1.7555;-2.4244,.091,-1.5273;4.7132,-.5225,1.3112; 1.0300475 0.4238885 0.4029286 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= 1.99D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 319 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766533234462 -688.766533234444 0.000000000018 -688.766533234 2 6.863500628872e+02 -2.808557736302e+03 8.365980954554e+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. PT1473.300S Tue Aug 1 12:33:58 2023 -19.17513 -19.14241 -19.14023 -19.13804 -19.13789 -19.13453 -19.12862 -19.12853 -19.12664 -1.08038 -1.03706 -1.03206 -1.02771 -1.02541 -1.01947 -1.01499 -1.00764 -1.00545 -0.57962 -0.56549 -0.55151 -0.54922 -0.54611 -0.54303 -0.54246 -0.53615 -0.53478 -0.53133 -0.44675 -0.43913 -0.43011 -0.42153 -0.40864 -0.40184 -0.40007 -0.39292 -0.38042 -0.34308 -0.33983 -0.33938 -0.33464 -0.33348 -0.33224 -0.32746 -0.32463 -0.00021 0.02357 0.04639 0.04934 0.05340 0.07643 0.08205 0.09386 0.10089 0.10564 0.11729 0.12315 0.12925 0.13247 0.13714 0.14471 0.14818 0.15847 0.16181 0.16868 0.17244 0.17682 0.18855 0.19305 0.19572 0.20396 0.20913 0.21459 0.21664 0.23124 0.23327 0.24505 0.24726 0.25246 0.25537 0.26328 0.26944 0.27496 0.28013 0.28360 0.28523 0.29033 0.29877 0.30759 0.31056 0.32014 0.32234 0.35597 0.36717 0.37826 0.39932 0.44701 0.45551 0.46098 0.46664 0.49233 0.49832 0.50589 0.51002 0.51647 0.52656 0.54631 0.55325 0.56453 0.57687 0.59302 0.59356 0.60692 0.61929 0.62873 0.64044 0.65391 0.67329 0.67440 0.90243 0.92677 0.93473 0.94786 0.95309 0.96303 0.97936 0.98078 0.99036 1.00566 1.01648 1.02463 1.03017 1.03954 1.04160 1.05254 1.06155 1.06798 1.07654 1.08352 1.09271 1.10235 1.11133 1.11766 1.12165 1.13648 1.15086 1.19140 1.21730 1.22848 1.23979 1.25950 1.27161 1.27752 1.28773 1.30043 1.30292 1.31788 1.32905 1.33559 1.34571 1.35025 1.35855 1.38289 1.40527 1.41421 1.42423 1.45448 1.46619 1.46852 1.49771 1.51360 1.53471 1.55509 1.56387 1.58515 1.59066 1.59651 1.61797 1.62834 1.64201 1.65117 1.67013 1.68164 1.69466 1.70542 1.74071 1.76346 1.77858 1.78972 1.83587 1.86866 1.88730 1.96789 2.01814 2.01939 2.02685 2.03006 2.03816 2.04843 2.08430 2.18380 2.21769 2.24233 2.25876 2.26790 2.27658 2.31908 2.34164 2.36031 2.37878 2.40549 2.45951 2.54435 2.55316 2.56584 2.57076 2.58585 2.60752 2.61744 2.62272 2.68837 2.71188 2.71723 2.73502 2.73542 2.75684 2.78221 2.80190 2.85625 2.88210 2.91145 3.07682 3.08580 3.08680 3.09787 3.10117 3.10882 3.11184 3.11561 3.12526 3.14009 3.14991 3.15174 3.16235 3.17097 3.18916 3.20453 3.26853 3.28351 3.29089 3.29806 3.30319 3.30749 3.31871 3.32723 3.33337 3.35663 3.50539 3.66507 3.66979 3.67630 3.70273 3.70669 3.71127 3.73741 3.74504 3.85941 3.86967 3.88177 3.90423 3.90615 3.91485 3.91925 3.93457 3.93585 3.94819 4.95761 4.96807 4.97903 5.00097 5.01375 5.02149 5.04680 5.05534 5.14756 5.35519 5.36975 5.37646 5.40520 5.42194 5.45207 5.46374 5.48043 5.58936 5.64547 5.64888 5.65671 5.66440 5.66737 5.67967 5.69439 5.70502 5.75576 49.85129 49.85500 49.86919 49.88902 49.89357 49.91611 49.92693 49.93646 49.96732 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 -0.781204 0.330125 0.467352 0.528183 0.466168 0.401342 -0.740451 0.345667 -0.626457 0.465344 0.432920 0.443985 -0.771692 0.339480 -0.647736 0.328246 -0.723667 0.321770 -0.756998 0.360452 0.440181 -0.703357 0.382570 0.318966 -0.716181 0.379162 0.388374 0.327453 1.00000 6.5866 1.4918 1.0397 6.8330 1.8443 -44.9530 -49.5810 6.1328 -16.1840 2.5187 32.7409 -14.0565 -18.6844 6.1328 -16.1840 2.5187 187.1352 1.5819 25.1573 18.4612 39.0309 22.6841 12.1155 -13.6723 -2.2494 4.4414 -511.3580 -450.9538 -459.2301 -84.0638 4.0343 108.2448 9.3240 -120.9777 25.8409 -528.0187 -322.6373 -181.6049 -27.0417 -40.2503 8.0963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-142 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF126 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7665332 RMSD=7.492e-09 Dipole=2.0937139,-1.5245644,-0.7204745 Quadrupole=1.8773003,-3.4540238,1.5767235,-10.0319183,-14.6357455,17.1061863 PG=C01 [X(H19O9)] 0 1.5548612825 -1.2894221905 -1.846258247 0 1.8547484985 -1.0279201255 -2.7262907072 0 1.8067568223 -2.2378022001 -1.7424272048 0 1.4550857832 1.2736753319 0.5124478226 0 2.2395269098 -0.2933005194 -0.5972019025 0 -1.2865035178 -1.2837157232 0.3847405649 0 -1.07043448 -0.7773885692 -1.3155220346 0 -1.6498957108 -1.2229653353 -1.9462029508 0 0.7083433748 1.9324954182 0.7645632697 0 0.1673794748 1.5354721251 1.5248630096 0 -0.1491907802 -1.0106551317 -1.5783010585 0 0.0374302411 1.983619743 -0.0211147792 0 2.5477906998 0.2705533161 0.1526083336 0 3.3470441703 0.7136386216 -0.1600772022 0 2.1758044026 -3.9216104706 -1.4635224212 0 2.6590994409 -4.2994539476 -2.2100965768 0 -1.3218968899 -1.486877099 1.3465249386 0 -2.2104463447 -1.8299767056 1.5027759011 0 -0.9315051293 0.917863042 2.4886403081 0 -0.7169437729 0.855235631 3.4278328076 0 -1.0850010157 -0.0064531173 2.1604429044 0 -2.9311382478 2.2963720192 1.0596346951 0 -2.3118884036 1.8903693751 1.6983745393 0 -3.0075492415 3.2185216686 1.3346108352 0 -1.1141230493 1.9592754021 -1.0161601661 0 -1.1732999437 0.9980548567 -1.2186502857 0 -1.8556445552 2.131046105 -0.3929062408 0 2.7711093365 -4.0228987497 -0.7091912139 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:1.5549,-1.2894,-1.8463;1.8547,-1.0279,-2.7263;1.8068,-2.2378,-1.7424;1.4551,1.2737,.5124;2.2395,-.2933,-.5972;-1.2865,-1.2837,.3847;-1.0704,-.7774,-1.3155;-1.6499,-1.223,-1.9462;.7083,1.9325,.7646;.1674,1.5355,1.5249;-.1492,-1.0107,-1.5783;.0374,1.9836,-.0211;2.5478,.2706,.1526;3.347,.7136,-.1601;2.1758,-3.9216,-1.4635;2.6591,-4.2995,-2.2101;-1.3219,-1.4869,1.3465;-2.2104,-1.83,1.5028;-.9315,.9179,2.4886;-.7169,.8552,3.4278;-1.085,-.0065,2.1604;-2.9311,2.2964,1.0596;-2.3119,1.8904,1.6984;-3.0075,3.2185,1.3346;-1.1141,1.9593,-1.0162;-1.1733,.9981,-1.2187;-1.8556,2.131,-.3929;2.7711,-4.0229,-.7092; 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/ CONF126 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 45 596.8549610021 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) -0.0243488308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965802 0.000000 0.986741 1.560162 0.000000 3.484669 3.993307 4.187912 0.000000 1.738150 2.284894 2.297807 2.074147 0.000000 3.612581 4.428477 3.873420 3.751382 3.791836 0.000000 2.726910 3.257258 3.254733 3.731835 3.421428 1.787161 0.000000 3.207004 3.595707 3.608305 4.681783 4.220390 2.359882 0.965439 0.000000 4.232462 4.718513 4.988276 1.027244 3.025408 3.803642 3.851529 4.781891 0.000000 4.611897 5.243139 5.253603 1.658828 3.484446 3.370679 3.866432 4.791635 1.014064 0.000000 1.747371 2.309535 2.314856 3.487564 2.680135 2.285077 0.985980 1.559661 3.858304 4.026488 0.000000 4.043087 4.437341 4.890178 1.672859 3.219545 3.548662 3.244383 4.103075 1.034422 1.614859 3.380139 0.000000 2.723031 3.233327 3.229882 1.526349 0.987509 4.143845 4.042913 4.925056 2.553450 3.024807 3.451268 3.044123 0.000000 3.172913 3.441718 3.686098 2.084571 1.559358 5.075038 4.803367 5.648902 3.050133 3.691165 4.148278 3.547634 0.965869 0.000000 2.731386 3.173500 1.746194 5.604899 3.730845 4.728863 4.521737 4.706554 6.433379 6.537887 3.727256 6.443984 4.508269 4.955432 0.000000 3.226765 3.408280 2.279388 6.318360 4.338979 5.603181 5.207171 5.301119 7.175740 7.362401 4.370567 7.151350 5.145846 5.459574 0.966288 0.000000 4.302161 5.185513 4.460268 4.003494 4.229236 0.983644 2.766424 3.319532 4.019038 3.374069 3.186947 3.970209 4.414576 5.376907 5.104724 6.033944 0.000000 5.068113 5.920651 5.180308 4.904032 5.154953 1.549863 3.217199 3.546567 4.818764 4.120775 3.796459 4.681742 5.373639 6.334095 5.693246 6.602743 0.965221 0.000000 5.463101 6.224531 5.946279 3.118935 4.587459 3.065839 4.167113 4.976652 2.586701 1.586775 4.568502 2.893708 4.240466 5.036209 6.978214 7.886125 2.690652 3.187200 0.000000 6.129983 6.930593 6.532039 3.659546 5.124525 3.762967 5.028900 5.836915 3.207014 2.205911 5.372641 3.706423 4.661270 5.423020 7.423719 8.351930 3.191129 3.625846 0.965423 0.000000 4.966743 5.793590 5.345426 3.287348 4.328900 2.196616 3.560461 4.320133 2.987321 2.085654 3.982759 3.159025 4.159965 5.054342 6.252554 7.179816 1.705942 2.241515 0.992791 1.576151 0.000000 6.436329 6.949019 7.131475 4.536991 6.015587 3.997166 4.307156 4.802330 3.669509 3.224317 5.063039 3.174623 5.911455 6.588499 8.432704 9.243745 4.121279 4.212188 2.817956 3.547942 3.150080 0.000000 6.134105 6.742028 6.770831 3.997102 5.545581 3.584950 4.212091 4.838805 3.161578 2.510543 4.881578 2.912840 5.350671 6.071413 7.994754 8.848773 3.536902 3.726865 1.864335 2.570287 2.305796 0.977904 0.000000 7.159265 7.626607 7.900454 4.936952 6.602772 4.912677 5.171355 5.686279 3.973245 3.598475 5.877177 3.554557 6.399176 6.992095 9.256251 10.059613 4.998234 5.113804 3.306777 3.900458 3.844301 0.965303 1.542808 0.000000 4.285624 4.545556 5.164733 3.067169 4.061600 3.536839 2.753335 3.358376 2.548152 2.877265 3.172946 1.522098 4.198501 4.710255 6.753412 7.405024 4.183470 4.680320 3.660808 4.596273 3.735739 2.779227 2.967842 3.270610 0.000000 3.615150 3.942922 4.430107 3.159285 3.701511 2.791085 1.781057 2.385248 2.889100 3.100501 2.283214 1.967561 4.031888 4.651342 5.956473 6.613157 3.574506 4.059507 3.716033 4.671024 3.526344 3.156930 3.256016 3.848907 0.984098 0.000000 5.044144 5.402848 5.858432 3.537752 4.763363 3.548134 3.150677 3.701953 2.820140 2.850469 3.766621 1.934863 4.811368 5.397335 7.350745 8.064516 4.049676 4.405587 3.260239 4.185974 3.417951 1.814909 2.153959 2.343886 0.983771 1.559204 0.000000 3.200637 3.725360 2.276867 5.592675 3.768955 5.016376 5.065415 5.377277 6.472532 6.531914 4.284521 6.635112 4.384781 4.802917 0.966262 1.530276 5.235463 5.875168 6.953172 7.285443 6.263882 8.693535 8.160881 9.487265 7.139725 6.405302 7.705707 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:2.5627,.439,-.8556;2.9195,.8797,-1.6375;3.3278,-.0073,-.4207;-.2455,1.9493,.55;1.762,1.5497,.215;-.0351,-1.788,.3029;.4389,-1.2072,-1.3194;.6653,-1.9045,-1.9476;-1.2477,1.8166,.3677;-1.6035,1.1119,1.0043;1.2528,-.6613,-1.2115;-1.3568,1.3882,-.5675;1.2444,2.1172,.8358;1.5369,3.0232,.6731;4.601,-.8627,.4137;5.4555,-.7159,-.013;-.3097,-1.9965,1.2241;-.6602,-2.8952,1.1892;-2.219,-.1656,1.7163;-2.4344,-.0931,2.6546;-1.5327,-.8774,1.627;-3.7707,-.6736,-.5804;-3.3853,-.5121,.3037;-4.5694,-.1323,-.6094;-1.6112,.5613,-1.8198;-.8952,-.1108,-1.7555;-2.4244,.091,-1.5273;4.7132,-.5225,1.3112; 1.0300475 0.4238885 0.4029286 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.18D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 565 565 565 566 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.773988135739 -688.790851551362 -0.016863415623 -688.790916577636 -0.000065026274 -688.790929167047 -0.000012589411 -688.790935786112 -0.000006619065 -688.790935839042 -0.000000052930 -688.790935868965 -0.000000029923 -688.790935869060 -0.000000000095 -688.790935869124 -0.000000000065 -688.790935869 9 6.862929485225e+02 -2.808647237811e+03 8.367203086948e+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. PT1315.200S Tue Aug 1 12:36:43 2023 -19.17473 -19.14212 -19.13997 -19.13794 -19.13763 -19.13435 -19.12849 -19.12839 -19.12655 -1.07948 -1.03627 -1.03126 -1.02678 -1.02454 -1.01846 -1.01412 -1.00673 -1.00443 -0.57864 -0.56458 -0.55057 -0.54830 -0.54526 -0.54209 -0.54137 -0.53515 -0.53382 -0.53032 -0.44672 -0.43920 -0.43012 -0.42172 -0.40889 -0.40212 -0.40028 -0.39303 -0.38061 -0.34341 -0.34012 -0.33966 -0.33493 -0.33373 -0.33243 -0.32774 -0.32495 -0.00140 0.02235 0.04472 0.04765 0.05193 0.07450 0.08060 0.09258 0.09939 0.10402 0.11612 0.12212 0.12815 0.13105 0.13574 0.14361 0.14682 0.15684 0.15969 0.16693 0.17099 0.17437 0.18599 0.19040 0.19321 0.20124 0.20578 0.21137 0.21415 0.22658 0.23028 0.24245 0.24324 0.24811 0.25167 0.25743 0.26721 0.27161 0.27549 0.27984 0.28082 0.28774 0.29518 0.30243 0.30468 0.31337 0.31732 0.34398 0.35136 0.37063 0.38488 0.42238 0.44227 0.44974 0.45071 0.47324 0.47883 0.48277 0.49002 0.49362 0.50060 0.50957 0.51775 0.52334 0.52943 0.54095 0.54521 0.55405 0.55798 0.56579 0.57123 0.57669 0.59008 0.59907 0.61702 0.62609 0.63320 0.63858 0.64940 0.65251 0.66977 0.68338 0.69799 0.70661 0.71755 0.73179 0.74909 0.75395 0.76346 0.77178 0.79966 0.80468 0.81243 0.82019 0.82567 0.83291 0.83962 0.84456 0.84894 0.86062 0.86547 0.87534 0.87829 0.88813 0.90805 0.91316 0.92086 0.92907 0.93352 0.93493 0.94580 0.94815 0.95693 0.95882 0.96972 0.97851 0.98629 0.99720 0.99967 1.00622 1.01548 1.03247 1.03464 1.04156 1.05825 1.06159 1.06302 1.07080 1.08054 1.09474 1.09938 1.10845 1.12168 1.12332 1.12629 1.13418 1.13864 1.14178 1.15701 1.16063 1.17706 1.18045 1.19181 1.20145 1.21398 1.22133 1.23079 1.24284 1.24665 1.25787 1.27235 1.28590 1.29124 1.29355 1.30660 1.31708 1.33863 1.34503 1.36328 1.36951 1.37887 1.38969 1.39521 1.41348 1.42979 1.43990 1.44832 1.46020 1.47360 1.50973 1.52560 1.52876 1.54967 1.55882 1.56075 1.57583 1.58411 1.58849 1.59980 1.61014 1.61546 1.62753 1.63972 1.65214 1.65833 1.69128 1.70893 1.72856 1.74456 1.76347 1.77065 1.79670 1.82235 1.83256 1.87882 1.89153 1.93139 1.94347 1.97696 2.02772 2.07305 2.14786 2.17655 2.20431 2.20770 2.21976 2.23305 2.24753 2.27107 2.28318 2.31144 2.41929 2.68038 2.68895 2.70084 2.71040 2.73050 2.74760 2.77050 2.78042 2.79715 2.80593 2.82637 2.84403 2.85901 2.87829 2.89677 2.93148 2.94985 2.97771 3.02176 3.08512 3.11335 3.12649 3.13588 3.14963 3.15523 3.16403 3.17327 3.19192 3.20516 3.23891 3.26059 3.26178 3.26403 3.28711 3.29875 3.31295 3.31820 3.32507 3.33004 3.33698 3.34322 3.36367 3.36674 3.39175 3.40842 3.41921 3.42853 3.42983 3.43862 3.45583 3.47199 3.47954 3.49067 3.49829 3.50395 3.51479 3.52602 3.54531 3.56212 3.56785 3.58045 3.59667 3.61314 3.61998 3.65931 3.78443 3.79199 3.82444 3.85384 3.86692 3.87608 3.91742 3.92859 3.97601 4.00256 4.01321 4.01702 4.02811 4.03250 4.03994 4.05765 4.07266 4.11169 4.12966 4.13367 4.15522 4.18183 4.19817 4.21656 4.22109 4.23233 4.24837 4.27742 4.29097 4.33409 4.34627 4.35552 4.36670 4.38059 4.38385 4.39656 4.44031 4.55685 4.62509 4.63608 4.63941 4.64096 4.64990 4.65743 4.67846 4.73265 4.75840 4.80711 4.82979 4.84239 4.85813 4.86054 4.86893 4.88790 4.90093 4.93043 5.02412 5.04279 5.06693 5.07327 5.09207 5.10461 5.12668 5.14265 5.15076 5.16004 5.16445 5.18285 5.20894 5.22051 5.22131 5.23444 5.25135 5.26649 5.28218 5.28559 5.29159 5.30691 5.31732 5.32046 5.33160 5.33803 5.35994 5.37750 5.39068 5.39557 5.40002 5.42230 5.42646 5.43123 5.43800 5.45015 5.45303 5.46378 5.47231 5.49173 5.51826 5.55270 5.55966 5.56119 5.56737 5.57386 5.58011 5.58214 5.58701 5.58987 5.60412 5.61117 5.62703 5.63669 5.65271 5.68057 5.68608 5.69833 5.71873 5.72255 5.73197 5.74956 5.76494 5.77554 5.78220 5.84889 5.85050 5.89114 5.91876 5.94983 5.96292 6.72512 6.78420 6.92391 6.92679 6.94108 6.95894 6.96363 6.97864 6.98822 6.98970 6.99692 7.00620 7.00801 7.01296 7.03170 7.06780 7.08908 7.12530 7.16121 14.35411 14.37238 14.37771 14.38232 14.38291 14.38667 14.38915 14.39506 14.40267 14.40298 14.40570 14.40665 14.41713 14.42207 14.42698 14.43082 14.43626 14.44075 14.44686 14.45683 14.45770 14.46370 14.47397 14.48621 14.49236 14.50745 14.51496 14.63833 14.65791 14.66397 14.66955 14.67113 14.67848 14.68072 14.70766 14.84421 14.89660 15.03877 15.04246 15.04761 15.05262 15.05661 15.06521 15.06587 15.07339 49.95603 49.98147 49.99804 50.00443 50.01687 50.03193 50.05520 50.07083 50.09612 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 -0.818892 0.293532 0.523238 0.637043 0.541563 0.485442 -0.790324 0.306185 -0.825405 0.559083 0.512795 0.585412 -0.851767 0.311404 -0.622556 0.304991 -0.795819 0.298757 -0.774348 0.314867 0.504216 -0.734231 0.427112 0.290197 -0.888790 0.459526 0.443855 0.302916 1.00000 6.3811 1.4926 1.0389 6.6352 0.9834 -44.5125 -48.9400 5.7030 -15.6595 2.5052 31.8064 -13.6895 -18.1169 5.7030 -15.6595 2.5052 181.1506 2.2582 24.7626 17.6049 37.2747 20.9785 11.2892 -13.0359 -2.1480 4.2262 -548.0945 -448.9387 -455.0806 -85.1088 3.2021 105.4414 9.8611 -117.8589 24.3564 -523.0079 -321.5264 -179.4628 -25.0214 -38.6376 7.7466 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-142 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF126 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7909359 RMSD=4.338e-09 Dipole=2.0461254,-1.4680753,-0.6875789 Quadrupole=1.6816794,-3.188102,1.5064227,-9.7539945,-14.0983986,16.6601929 PG=C01 [X(H19O9)] 0 1.5548612825 -1.2894221905 -1.846258247 0 1.8547484985 -1.0279201255 -2.7262907072 0 1.8067568223 -2.2378022001 -1.7424272048 0 1.4550857832 1.2736753319 0.5124478226 0 2.2395269098 -0.2933005194 -0.5972019025 0 -1.2865035178 -1.2837157232 0.3847405649 0 -1.07043448 -0.7773885692 -1.3155220346 0 -1.6498957108 -1.2229653353 -1.9462029508 0 0.7083433748 1.9324954182 0.7645632697 0 0.1673794748 1.5354721251 1.5248630096 0 -0.1491907802 -1.0106551317 -1.5783010585 0 0.0374302411 1.983619743 -0.0211147792 0 2.5477906998 0.2705533161 0.1526083336 0 3.3470441703 0.7136386216 -0.1600772022 0 2.1758044026 -3.9216104706 -1.4635224212 0 2.6590994409 -4.2994539476 -2.2100965768 0 -1.3218968899 -1.486877099 1.3465249386 0 -2.2104463447 -1.8299767056 1.5027759011 0 -0.9315051293 0.917863042 2.4886403081 0 -0.7169437729 0.855235631 3.4278328076 0 -1.0850010157 -0.0064531173 2.1604429044 0 -2.9311382478 2.2963720192 1.0596346951 0 -2.3118884036 1.8903693751 1.6983745393 0 -3.0075492415 3.2185216686 1.3346108352 0 -1.1141230493 1.9592754021 -1.0161601661 0 -1.1732999437 0.9980548567 -1.2186502857 0 -1.8556445552 2.131046105 -0.3929062408 0 2.7711093365 -4.0228987497 -0.7091912139