Gaussian 16 GINC-DEPAZ08 LAMSABHI Optimization basicity/ CONF109 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5792,-1.9563,-.645;-3.4222,-1.8961,-.1817;-2.662,-2.7242,-1.2216;2.3096,1.2566,.6683;1.0009,-1.9517,-.1796;-.3826,-2.5611,1.6304;-2.5317,1.8266,.6383;-2.2833,2.7492,.5213;1.418,1.6261,.37;.6802,1.2657,1.0261;-2.3611,1.4154,-.2338;1.2069,1.2083,-.5673;1.7085,-1.881,-.8525;2.4732,-1.5667,-.3587;3.6981,.6408,1.1156;4.3985,1.1527,.695;-.3647,-1.8591,.9714;-1.1798,-1.9728,.4397;-.374,.7424,1.8608;-1.1984,1.1352,1.4826;-.4098,-.2099,1.6224;-1.8558,.4814,-1.6775;-2.1449,-.4175,-1.4162;-2.3378,.6831,-2.4865;.8901,.5296,-1.815;1.1765,-.3874,-1.5898;-.0911,.4955,-1.8413;3.8087,.8107,2.0583; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228854/Gau-17392.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228854/" 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/ CONF109 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 5 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 18 23 9 15 13 17 17 8 11 20 10 12 19 22 25 14 26 16 28 18 21 20 21 23 24 27 26 27 0.9638 0.9638 1.7706 1.7751 1.0102 1.5834 0.979 1.7884 0.963 0.9626 0.9791 1.723 1.0511 1.0477 1.4429 1.7922 1.4553 0.963 1.7485 0.9641 0.9642 0.9798 1.7736 0.9884 0.9824 0.9798 0.9631 1.7723 0.9867 0.9822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 18 8 8 11 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 11 11 11 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 18 23 18 23 23 11 20 20 10 12 12 14 26 26 16 28 28 6 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 105.2013 113.4117 111.6337 115.274 116.856 94.6389 104.441 104.151 97.6514 108.044 107.2252 106.2761 104.1802 97.5658 100.3135 107.897 107.9498 104.4597 114.6338 106.2611 107.6839 105.742 115.2292 106.6128 104.1208 103.7597 105.1863 100.3795 115.2453 110.5525 105.5693 109.0076 114.7732 100.0464 104.8712 105.2972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 13 9 7 9 1 7 17 1 13 22 9 13 9 7 9 1 7 17 1 13 22 4 5 10 11 12 18 20 21 23 26 27 4 5 10 11 12 18 20 21 23 26 27 15 17 19 22 25 17 19 19 22 25 25 15 17 19 22 25 17 19 19 22 25 25 5 4 5 4 2 7 1 11 5 1 5 5 4 5 4 2 7 1 11 5 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.5161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.0254 178.1761 172.7991 176.7227 174.1256 178.0478 176.6634 175.3942 179.8261 177.3976 179.5678 173.8152 182.7518 173.3528 183.3218 186.3635 173.0646 187.9659 189.7272 167.949 186.8496 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 3 3 3 23 23 23 2 2 2 3 3 3 18 18 18 8 8 11 11 8 8 8 20 20 20 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 26 26 26 5 5 14 14 5 5 6 6 18 18 11 11 23 23 24 24 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 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 25 25 25 25 19 19 19 19 19 19 25 25 25 25 25 25 5 6 21 5 6 21 5 6 21 11 24 27 11 24 27 11 24 27 10 21 10 21 23 24 27 23 24 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 21 6 18 21 12 27 12 27 10 20 10 20 10 20 12 26 12 26 12 26 -178.6537 57.6848 -66.4477 57.4808 -66.1808 169.6868 -63.8567 172.4818 48.3493 41.5487 -78.1191 154.959 164.7873 45.1195 -81.8024 -74.3618 165.9704 39.0486 -47.4451 -154.6369 58.8472 -48.3447 179.2275 -67.6261 65.7391 73.8731 -172.9806 -39.6154 -163.8576 -51.1737 82.4189 -164.8972 -178.6675 -69.3553 -64.2812 45.031 41.9658 150.2441 -72.1626 36.1157 -75.4594 167.1863 54.5644 -176.8066 65.8391 -46.7828 66.1499 -40.1367 -38.9217 -145.2083 4.447 111.6854 133.5802 -119.1813 -107.9799 -0.7414 5.5675 109.1203 -102.6887 0.8641 137.7717 -118.6755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 617.0679319970 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= 1.54D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 28 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00239 0.00270 0.00328 0.00389 0.00495 0.00566 0.00672 0.00713 0.00975 0.01134 0.01375 0.01649 0.01779 0.01876 0.02423 0.03064 0.03224 0.03291 0.03662 0.03897 0.04037 0.04225 0.04415 0.04549 0.04634 0.04674 0.04807 0.05023 0.05096 0.05136 0.05320 0.05413 0.05514 0.05707 0.05902 0.06017 0.06075 0.06328 0.06391 0.06735 0.06952 0.07092 0.07242 0.07365 0.07766 0.07877 0.08079 0.08158 0.08348 0.09304 0.09874 0.10130 0.10937 0.11420 0.11677 0.14231 0.15839 0.28179 0.34546 0.38772 0.45946 0.46599 0.46872 0.47871 0.49415 0.49789 0.50090 0.50816 0.52055 0.54608 0.54670 0.54694 0.54827 0.54842 0.54939 0.56058 0.61800 -2.37156989e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82690 1.82688 3.37731 3.36509 1.89132 3.14036 1.85151 3.44772 1.82452 1.82431 1.85667 3.32134 1.98733 1.95662 2.75903 3.38985 2.86779 1.84064 3.43801 1.82724 1.82686 1.85598 3.36582 1.86614 1.86038 1.85716 1.82497 3.36943 1.86091 1.85887 1.83959 2.00164 2.00016 1.97135 1.99140 1.66379 1.83634 1.91862 1.72098 1.87785 1.83673 1.83944 1.82583 1.68635 1.70233 1.96957 2.02219 1.84356 2.03044 1.85339 1.77554 1.84674 2.03713 1.91258 1.82877 1.81702 1.83672 1.82438 2.01311 1.88115 1.84996 1.87268 2.00833 1.68408 1.85475 1.84459 2.99765 3.07915 3.09724 3.03347 3.07113 3.07966 3.07414 3.09279 3.00954 3.22319 3.10399 3.03758 3.02580 3.18949 3.01206 3.27368 3.24279 3.04111 3.28515 3.25045 2.84407 3.23507 3.00870 0.82909 -1.40645 0.86994 -1.30966 2.73799 -1.18826 2.91532 0.67978 0.92189 -1.23143 2.87043 3.09375 0.94043 -1.24089 -1.14972 2.98015 0.79883 -0.87760 -2.75793 1.01998 -0.86036 -3.05285 -1.02568 1.26897 1.26900 -2.98702 -0.69237 -2.99207 -0.81416 1.37791 -2.72736 -2.95813 -1.04448 -1.01771 0.89595 0.61509 2.49064 -1.33317 0.54238 -1.50908 2.71482 0.73207 3.05825 0.99897 -0.98379 1.27329 -0.56864 -0.55727 -2.39920 0.12189 2.00881 2.34323 -2.05303 -1.81209 0.07483 0.13108 1.88687 -1.81085 -0.05507 2.39987 -2.12753 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00000 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00004 -0.00003 -0.00009 0.00034 0.00007 -0.00063 -0.00007 0.00024 -0.00002 -0.00002 -0.00007 0.00062 0.00022 -0.00035 -0.00085 0.00029 0.00110 0.00002 -0.00035 -0.00002 -0.00002 -0.00002 -0.00080 -0.00010 0.00004 -0.00006 -0.00002 0.00031 -0.00000 -0.00003 -0.00000 0.00022 0.00020 -0.00023 -0.00014 -0.00005 -0.00005 -0.00016 -0.00029 0.00000 -0.00009 0.00011 0.00009 0.00024 0.00010 0.00002 -0.00076 -0.00003 -0.00006 -0.00001 0.00011 0.00001 -0.00001 -0.00004 0.00019 0.00013 0.00001 0.00001 0.00023 -0.00021 -0.00004 0.00012 -0.00009 -0.00002 -0.00049 0.00001 -0.00020 -0.00054 -0.00002 0.00044 -0.00014 0.00058 -0.00004 -0.00006 -0.00039 0.00024 -0.00005 0.00003 -0.00033 -0.00003 0.00036 0.00043 0.00010 -0.00050 -0.00025 0.00010 0.00045 -0.00037 -0.00088 -0.00061 -0.00071 -0.00073 -0.00046 -0.00056 -0.00049 -0.00021 -0.00031 0.00080 0.00046 0.00052 0.00097 0.00063 0.00069 0.00055 0.00022 0.00027 0.00056 0.00045 0.00027 0.00016 -0.00018 -0.00013 -0.00033 0.00003 0.00009 -0.00011 -0.00008 -0.00068 -0.00011 -0.00071 -0.00008 0.00003 -0.00014 -0.00002 0.00043 0.00032 0.00052 0.00041 0.00001 -0.00006 0.00001 -0.00006 -0.00013 -0.00005 -0.00002 0.00043 -0.00014 0.00030 0.00024 0.00053 0.00028 0.00058 0.00019 0.00048 -0.00046 -0.00060 -0.00045 -0.00060 -0.00035 -0.00049 0.00001 0.00000 -0.00009 0.00006 0.00006 -0.00036 -0.00001 0.00011 0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00012 -0.00007 0.00002 0.00056 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00046 0.00000 0.00004 -0.00001 -0.00000 -0.00008 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00002 -0.00007 -0.00001 -0.00003 -0.00014 -0.00006 0.00009 -0.00014 0.00005 -0.00031 0.00002 -0.00003 0.00012 0.00001 -0.00001 -0.00001 -0.00006 0.00021 0.00010 -0.00001 0.00002 0.00008 -0.00011 0.00003 0.00002 -0.00002 -0.00008 -0.00012 0.00000 0.00038 0.00017 0.00024 0.00035 -0.00011 -0.00002 -0.00026 0.00023 -0.00018 -0.00007 0.00026 0.00010 -0.00015 -0.00004 -0.00039 0.00008 0.00006 -0.00009 0.00031 -0.00019 -0.00021 -0.00015 -0.00009 -0.00012 -0.00006 -0.00009 -0.00012 -0.00007 -0.00008 -0.00011 -0.00006 0.00019 -0.00001 0.00008 0.00019 -0.00001 0.00007 0.00017 -0.00003 0.00006 -0.00039 -0.00051 -0.00045 -0.00057 0.00023 0.00019 0.00025 0.00014 0.00010 0.00016 -0.00002 -0.00032 0.00006 -0.00025 -0.00002 0.00010 -0.00006 0.00006 -0.00022 -0.00028 -0.00012 -0.00018 -0.00025 -0.00026 -0.00023 -0.00012 -0.00013 -0.00010 -0.00001 0.00019 0.00006 0.00026 -0.00001 0.00024 -0.00015 0.00011 -0.00012 0.00014 0.00011 0.00006 0.00008 0.00003 0.00006 0.00001 -0.00003 -0.00002 -0.00017 0.00040 0.00013 -0.00099 -0.00008 0.00035 -0.00002 -0.00002 -0.00006 0.00058 0.00026 -0.00047 -0.00092 0.00031 0.00166 0.00000 -0.00036 -0.00002 -0.00001 -0.00000 -0.00127 -0.00010 0.00009 -0.00007 -0.00002 0.00023 -0.00001 -0.00003 -0.00000 0.00020 0.00020 -0.00023 -0.00016 -0.00001 -0.00006 -0.00014 -0.00036 -0.00000 -0.00013 -0.00003 0.00003 0.00034 -0.00005 0.00007 -0.00107 -0.00000 -0.00010 0.00011 0.00012 -0.00000 -0.00002 -0.00010 0.00041 0.00023 -0.00001 0.00003 0.00030 -0.00032 -0.00001 0.00013 -0.00011 -0.00010 -0.00062 0.00001 0.00017 -0.00038 0.00022 0.00078 -0.00024 0.00056 -0.00030 0.00017 -0.00057 0.00017 0.00021 0.00013 -0.00048 -0.00007 -0.00003 0.00051 0.00015 -0.00058 0.00006 -0.00009 0.00024 -0.00053 -0.00097 -0.00073 -0.00078 -0.00082 -0.00058 -0.00063 -0.00057 -0.00032 -0.00037 0.00099 0.00045 0.00059 0.00115 0.00062 0.00076 0.00072 0.00019 0.00033 0.00017 -0.00007 -0.00018 -0.00041 0.00004 0.00006 -0.00008 0.00017 0.00019 0.00005 -0.00009 -0.00100 -0.00005 -0.00096 -0.00010 0.00014 -0.00020 0.00004 0.00021 0.00004 0.00039 0.00022 -0.00024 -0.00032 -0.00022 -0.00017 -0.00026 -0.00016 -0.00003 0.00061 -0.00008 0.00056 0.00022 0.00077 0.00014 0.00068 0.00007 0.00062 -0.00035 -0.00055 -0.00037 -0.00057 -0.00028 -0.00048 1.82688 1.82686 3.37714 3.36550 1.89145 3.13937 1.85144 3.44807 1.82451 1.82429 1.85661 3.32192 1.98760 1.95616 2.75811 3.39016 2.86945 1.84064 3.43764 1.82723 1.82685 1.85597 3.36455 1.86605 1.86046 1.85710 1.82495 3.36966 1.86089 1.85883 1.83959 2.00184 2.00035 1.97111 1.99124 1.66378 1.83629 1.91847 1.72061 1.87785 1.83660 1.83940 1.82586 1.68669 1.70229 1.96965 2.02112 1.84356 2.03034 1.85350 1.77565 1.84674 2.03711 1.91248 1.82918 1.81725 1.83671 1.82441 2.01342 1.88082 1.84996 1.87282 2.00822 1.68398 1.85414 1.84461 2.99782 3.07877 3.09746 3.03425 3.07089 3.08022 3.07384 3.09296 3.00898 3.22336 3.10419 3.03771 3.02532 3.18942 3.01203 3.27420 3.24295 3.04053 3.28522 3.25036 2.84431 3.23454 3.00773 0.82836 -1.40722 0.86912 -1.31024 2.73736 -1.18883 2.91499 0.67941 0.92287 -1.23098 2.87103 3.09490 0.94105 -1.24013 -1.14899 2.98034 0.79916 -0.87743 -2.75800 1.01980 -0.86076 -3.05280 -1.02562 1.26889 1.26918 -2.98683 -0.69232 -2.99216 -0.81516 1.37786 -2.72832 -2.95823 -1.04434 -1.01791 0.89598 0.61531 2.49069 -1.33278 0.54260 -1.50932 2.71450 0.73185 3.05808 0.99871 -0.98395 1.27326 -0.56803 -0.55735 -2.39864 0.12211 2.00958 2.34337 -2.05235 -1.81201 0.07545 0.13073 1.88632 -1.81122 -0.05564 2.39958 -2.12801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.001725 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.889700e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 5 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 18 23 9 15 13 17 17 8 11 20 10 12 19 22 25 14 26 16 28 18 21 20 21 23 24 27 26 27 0.9668 0.9667 1.7872 1.7807 1.0008 1.6618 0.9798 1.8245 0.9655 0.9654 0.9825 1.7576 1.0517 1.0354 1.46 1.7938 1.5176 0.974 1.8193 0.9669 0.9667 0.9821 1.7811 0.9875 0.9845 0.9828 0.9657 1.783 0.9847 0.9837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 18 8 8 11 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 11 11 11 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 18 23 18 23 23 11 20 20 10 12 12 14 26 26 16 28 28 6 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 105.4007 114.6855 114.6005 112.9498 114.0988 95.3283 105.2146 109.9287 98.6047 107.593 105.2367 105.3919 104.6123 96.6208 97.5366 112.8482 115.8629 105.6284 116.3354 106.1915 101.7307 105.8105 116.7188 109.5827 104.7808 104.1076 105.2362 104.5292 115.3429 107.7817 105.9952 107.2969 115.0687 96.4909 106.2696 105.6874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 13 9 7 9 1 7 17 1 13 22 9 13 9 7 9 1 7 17 1 13 4 5 10 11 12 18 20 21 23 26 27 4 5 10 11 12 18 20 21 23 26 15 17 19 22 25 17 19 19 22 25 25 15 17 19 22 25 17 19 19 22 25 5 4 5 4 2 7 1 11 5 1 5 5 4 5 4 2 7 1 11 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.7525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.4221 177.4587 173.8048 175.9628 176.4513 176.1352 177.2039 172.4341 184.6753 177.8452 174.0405 173.3654 182.7444 172.5784 187.5683 185.7983 174.2429 188.2254 186.2371 162.953 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 3 3 3 23 23 23 2 2 2 3 3 3 18 18 18 8 8 11 11 8 8 8 20 20 20 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 26 26 26 5 5 14 14 5 5 6 6 18 18 11 11 23 23 24 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 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 25 25 25 25 19 19 19 19 19 19 25 25 25 25 25 5 6 21 5 6 21 5 6 21 11 24 27 11 24 27 11 24 27 10 21 10 21 23 24 27 23 24 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 21 6 18 21 12 27 12 27 10 20 10 20 10 20 12 26 12 26 12 172.3856 47.5034 -80.5835 49.8441 -75.0381 156.875 -68.0825 167.0353 38.9484 52.8203 -70.5557 164.4637 177.2586 53.8826 -71.098 -65.874 170.75 45.7694 -50.2825 -158.0178 58.4405 -49.2948 -174.9153 -58.7674 72.7063 72.7085 -171.1435 -39.6698 -171.4329 -46.6477 78.9486 -156.2663 -169.4885 -59.8441 -58.3104 51.334 35.2422 142.7033 -76.3851 31.076 -86.464 155.548 41.9443 175.2248 57.2369 -56.3668 72.9541 -32.5808 -31.9292 -137.4642 6.984 115.0964 134.2575 -117.6302 -103.8249 4.2875 7.5104 108.1097 -103.7543 -3.155 137.5021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0259512960 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5792,-1.9563,-.645;-3.4222,-1.8961,-.1817;-2.6619,-2.7242,-1.2216;2.3096,1.2566,.6683;1.0009,-1.9517,-.1796;-.3826,-2.5611,1.6304;-2.5317,1.8266,.6383;-2.2833,2.7492,.5213;1.418,1.6261,.37;.6802,1.2657,1.0261;-2.3611,1.4154,-.2338;1.2069,1.2083,-.5673;1.7085,-1.881,-.8525;2.4732,-1.5667,-.3587;3.6981,.6408,1.1156;4.3985,1.1527,.695;-.3647,-1.8591,.9714;-1.1798,-1.9727,.4397;-.374,.7424,1.8608;-1.1984,1.1352,1.4826;-.4098,-.2099,1.6224;-1.8558,.4814,-1.6775;-2.1449,-.4175,-1.4162;-2.3378,.6831,-2.4865;.8901,.5296,-1.815;1.1765,-.3873,-1.5898;-.0911,.4955,-1.8413;3.8087,.8107,2.0583; 0.000000 0.963795 0.000000 0.963832 1.531349 0.000000 5.995611 6.596579 6.643379 0.000000 3.610222 4.423428 3.885763 3.567153 0.000000 3.219957 3.600674 3.654546 4.769528 2.358257 0.000000 3.994881 3.914520 4.917875 4.874804 5.236735 4.985433 0.000000 4.856873 4.834208 5.756637 4.831590 5.777165 5.748189 0.962564 0.000000 5.462739 6.011467 6.172895 1.010171 3.643745 4.729041 3.963870 3.870922 0.000000 4.878293 5.318408 5.669376 1.668231 3.450842 4.017370 3.283498 3.352324 1.051087 0.000000 3.403674 3.477716 4.266452 4.759650 4.758517 4.816857 0.979072 1.534652 3.832839 3.295366 0.000000 4.935073 5.586947 5.555231 1.656765 3.190356 4.643773 3.976491 3.967486 1.047674 1.679185 3.589522 0.000000 4.293327 5.174326 4.466300 3.538147 0.979049 3.316631 5.826427 6.265793 3.725415 3.806356 5.273557 3.142702 0.000000 5.075408 5.907165 5.334191 3.008754 1.532253 3.619487 6.128366 6.482714 3.440744 3.627009 5.681442 3.057407 0.962984 0.000000 7.017782 7.669255 7.565473 1.583448 3.958983 5.212462 6.359594 6.369936 2.593395 3.083222 6.255801 3.059473 3.767184 2.923598 0.000000 7.755605 8.439578 8.279714 2.091650 4.684637 6.125876 6.963088 6.872078 3.035290 3.734692 6.828155 3.432604 4.339857 3.494662 0.964076 0.000000 2.743368 3.267873 3.291642 4.117206 1.788383 0.962999 4.288450 5.011948 3.960648 3.295352 4.019988 3.774453 2.761422 3.147754 4.772546 5.642315 0.000000 1.770644 2.328136 2.349768 4.759927 2.267062 1.548967 4.037557 4.849842 4.439105 3.780387 3.650851 4.102392 3.165537 3.761200 5.575118 6.399321 0.979777 0.000000 4.292423 4.519392 5.172349 2.981274 3.648491 3.311541 2.706611 3.076829 2.492931 1.442851 2.964591 2.934568 4.310539 4.285373 4.140971 4.929889 2.749330 3.168728 0.000000 3.998833 4.111427 4.934537 3.603306 4.138672 3.788114 1.722994 2.169370 2.885235 1.937676 2.092010 3.161145 4.795830 4.916411 4.935073 5.652048 3.149915 3.278298 0.988394 0.000000 3.591244 3.895155 4.413828 3.233574 2.875908 2.351364 3.101312 3.671309 2.877573 1.929016 3.145547 3.069127 3.661231 3.751942 4.225593 5.082952 1.773570 2.258128 0.982358 1.565455 0.000000 2.744397 3.216105 3.336729 4.842933 4.040394 4.729618 2.762034 3.187505 4.027456 3.788950 1.792184 3.337816 4.354953 4.967299 6.218755 6.722767 3.836410 3.310992 3.844906 3.293320 3.668498 0.000000 1.775142 2.311175 2.371905 5.195212 3.712020 4.120961 3.067002 3.715010 4.478998 4.096309 2.191942 3.820794 4.160266 4.874969 6.455315 7.052575 3.308761 2.606668 3.901334 3.422017 3.505233 0.979776 0.000000 3.227289 3.624871 3.648886 5.646245 4.838501 5.594292 3.333066 3.649510 4.811997 4.667635 2.368901 4.065015 5.061287 5.721411 7.029202 7.464623 4.723643 4.117914 4.770660 4.154137 4.625738 0.963071 1.547254 0.000000 4.425428 5.210297 4.853497 2.951320 2.973887 4.800330 4.405585 4.522780 2.501071 2.942473 3.722258 1.455289 2.721603 3.003606 4.060302 4.358608 3.878765 3.953531 3.892912 3.950066 3.748637 2.749759 3.204248 3.300581 0.000000 4.178447 5.040520 4.508916 3.014148 2.113448 4.186331 4.859672 5.124956 2.820118 3.133993 4.195657 1.895396 1.748524 2.141866 3.838555 4.239456 3.331835 3.490669 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3.87356 3.87875 3.89808 3.90400 3.91477 3.91960 3.93536 3.94869 3.95938 3.96687 4.96450 4.97587 4.98741 5.02432 5.02639 5.03734 5.04966 5.06079 5.19045 5.36393 5.37881 5.40031 5.41622 5.42329 5.44526 5.48353 5.49873 5.59046 5.60790 5.65463 5.66867 5.67896 5.68657 5.71061 5.72778 5.77852 5.82370 49.85123 49.87133 49.88094 49.89173 49.91997 49.92447 49.92769 49.95250 49.98561 1-A. 2.1319 -2.2816 -1.9473 3.6800 5.7160 -53.7691 -54.8743 -20.2273 8.1403 13.8407 40.0251 -19.4600 -20.5652 -20.2273 8.1403 13.8407 -70.4773 15.4297 -19.6856 35.8351 -27.3051 -2.4243 22.1290 -18.5771 -5.5339 18.9929 -401.7393 -777.6767 -511.0099 -330.6820 40.0138 -82.5018 79.8004 61.8643 78.7372 -329.2663 -239.1501 -218.0338 23.7968 26.0227 -18.0977 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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0.000000 2.764938 3.311742 3.269857 4.019139 1.824454 0.965496 4.302980 5.099043 3.977604 3.318293 4.050561 3.833099 2.798955 3.194452 4.451916 5.338341 0.000000 1.787197 2.360479 2.340097 4.642443 2.300555 1.553545 4.089196 4.949202 4.451884 3.815232 3.699759 4.127521 3.196031 3.786575 5.206557 6.041657 0.982141 0.000000 4.438785 4.818176 5.250761 2.978253 3.539657 3.340319 2.740572 3.203040 2.510365 1.460014 3.010076 2.926406 4.178945 4.033195 4.190579 5.032860 2.758887 3.220003 0.000000 4.186809 4.471571 5.069816 3.604926 4.066408 3.814101 1.757577 2.275460 2.913112 1.960231 2.138020 3.138171 4.703579 4.687883 4.975453 5.761037 3.164258 3.342978 0.987521 0.000000 3.710129 4.131252 4.471618 3.189522 2.796847 2.377166 3.119522 3.773833 2.895388 1.949745 3.179618 3.089028 3.573887 3.584860 4.137975 5.037124 1.781116 2.304256 0.984469 1.566957 0.000000 2.754519 3.290761 3.298081 4.879455 4.154371 4.772359 2.767356 3.224057 4.161953 3.902504 1.793831 3.435518 4.491160 4.993984 6.089936 6.646478 3.893839 3.334533 3.913270 3.352245 3.730102 0.000000 1.780731 2.353493 2.347641 5.191275 3.835834 4.161914 3.128039 3.794162 4.592638 4.209571 2.251267 3.904660 4.300318 4.929220 6.238076 6.869678 3.368438 2.637450 3.994323 3.521245 3.587265 0.982768 0.000000 3.245216 3.682433 3.635894 5.687797 4.980157 5.646121 3.339660 3.659621 4.947268 4.778619 2.373497 4.160917 5.233614 5.779083 6.897739 7.385322 4.792048 4.154540 4.838667 4.213612 4.690057 0.965731 1.556124 0.000000 4.344092 5.208263 4.623229 2.924665 3.019918 4.878111 4.370382 4.570103 2.547067 2.972372 3.685274 1.517571 2.774185 2.976937 3.861178 4.179192 3.944351 3.944780 3.908871 3.937809 3.782751 2.763793 3.197608 3.312791 0.000000 4.072528 4.994621 4.248753 2.875428 2.163544 4.258075 4.817886 5.166029 2.783832 3.106713 4.158565 1.900165 1.819316 2.173355 3.448870 3.843189 3.386589 3.465696 3.930864 4.136468 3.593485 3.173767 3.322294 3.808355 0.984750 0.000000 3.624819 4.432476 3.978137 3.541040 3.225597 4.689959 3.687952 3.967128 2.981178 3.117696 2.889734 2.026588 3.233468 3.602682 4.620237 5.047020 3.731685 3.523124 3.739151 3.555734 3.577975 1.783024 2.277500 2.360293 0.983670 1.568812 0.000000 7.108352 7.840971 7.465857 2.257825 3.709209 4.994228 6.830707 7.064627 3.232030 3.526170 6.762584 3.759072 3.500149 2.549784 0.966734 1.540515 4.684371 5.542623 4.365803 5.250150 4.327040 6.771485 6.861021 7.626427 4.730567 4.289642 5.420193 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:2.6246,-1.9324,-.2216;3.4388,-1.8948,-.7415;2.6307,-2.8011,.2026;-2.445,1.08,.062;-1.016,-1.7862,-.3395;.2412,-1.8886,-2.3969;2.3145,2.233,-.471;2.1713,3.0903,-.0509;-1.6081,1.5779,.2929;-.9598,1.5098,-.5324;2.3198,1.5827,.2654;-1.1586,1.022,1.0419;-1.6512,-1.9136,.3954;-2.4089,-1.3459,.1665;-3.7105,.0299,-.1777;-4.4163,.1375,.4744;.2721,-1.3914,-1.5699;1.1303,-1.6214,-1.1513;-.0083,1.3526,-1.6286;.8432,1.707,-1.2758;.1238,.3792,-1.6939;2.1609,.225,1.427;2.4027,-.5735,.9076;2.7693,.249,2.1767;-.5331,.0408,2.016;-.8471,-.7774,1.5669;.4371,.0756,1.8574;-4.1433,.0811,-1.0406; 0.9068762 0.5652733 0.4945231 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 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= 1.52D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 8.38768629e-01 -8.97641274e-01 -7.66124523e-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 0.001878578 0.001159538 0.000009400 -0.002675854 0.000413009 0.001707036 0.000311818 -0.002170068 -0.001892387 -0.001823418 0.000731549 -0.000487161 -0.002668854 -0.000210740 0.002232045 0.000203023 -0.001933328 0.001934570 -0.001571504 -0.000615274 0.002012718 -0.000040329 0.003565937 0.000219392 0.000881060 0.000864047 -0.000194826 0.001208866 0.000839942 -0.001260898 0.000573489 -0.001559998 -0.002965936 0.000472767 0.001118541 0.002314431 0.000319209 -0.001164962 -0.002585445 0.003446970 0.000722615 0.001183082 -0.000247372 -0.001615076 -0.000455460 0.002482454 0.000934438 -0.002086123 0.001737329 0.001249958 0.000075023 -0.001990590 -0.000022082 -0.001622893 -0.000732276 -0.000054105 0.002329273 -0.000352810 0.000049384 0.000451854 0.000079731 -0.001672661 -0.000127948 0.001159455 0.001161808 0.000639709 -0.000546225 -0.002272950 0.001062365 -0.001185852 0.001131835 -0.002356217 0.000589028 0.000028925 -0.002665485 0.000153969 -0.000447457 -0.000398034 -0.001922474 0.000074575 -0.000312562 0.000259813 -0.000307398 0.003240479 0.003565937 0.001493600 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.769935136864 -688.769935839489 -0.000000702625 -688.769935825446 0.000000014043 -688.769935858862 -0.000000033416 -688.769935858988 -0.000000000126 -688.769935859031 -0.000000000043 -688.769935859 6 6.863535068221e+02 -2.852998577329e+03 8.584652994308e+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) PT27137.500S Tue Aug 1 12:54:54 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.643730 0.324691 0.335934 0.511720 0.368875 0.343642 -0.699217 0.308917 -0.727735 0.510756 0.389701 0.479905 -0.647101 0.298203 -0.643031 0.334582 -0.727748 0.429346 -0.771801 0.432531 0.379457 -0.730161 0.422729 0.345862 -0.752552 0.392292 0.397961 0.335971 1.00000 -19.17348 -19.15422 -19.15223 -19.13686 -19.13589 -19.12840 -19.12711 -19.12651 -19.11728 -1.07900 -1.04294 -1.03973 -1.02737 -1.02657 -1.02052 -1.01051 -1.00565 -0.99956 -0.57353 -0.56461 -0.55356 -0.55246 -0.55045 -0.54236 -0.53858 -0.53649 -0.53315 -0.52796 -0.44973 -0.44032 -0.43610 -0.41915 -0.41021 -0.40356 -0.39959 -0.39113 -0.38059 -0.35050 -0.34415 -0.33708 -0.33406 -0.33360 -0.33007 -0.32460 -0.31774 -0.00026 0.02357 0.04035 0.05269 0.06447 0.08213 0.08590 0.09625 0.10262 0.11245 0.12101 0.12856 0.13205 0.13689 0.13848 0.14661 0.14867 0.15914 0.16142 0.16413 0.17560 0.18563 0.19320 0.20010 0.20116 0.21230 0.21308 0.21803 0.22635 0.23183 0.23775 0.24173 0.24998 0.25485 0.26179 0.26373 0.27135 0.27235 0.28148 0.28763 0.29058 0.29322 0.30054 0.30253 0.31198 0.32307 0.34169 0.38653 0.42413 0.42991 0.43756 0.44422 0.46749 0.47719 0.49266 0.49462 0.50518 0.50776 0.51680 0.53141 0.54182 0.54709 0.55779 0.56579 0.58041 0.59739 0.60943 0.61533 0.62489 0.64253 0.65153 0.67294 0.68929 0.69083 0.92792 0.92926 0.94081 0.95556 0.96041 0.96602 0.97225 0.98101 0.99661 1.00777 1.01993 1.03415 1.04301 1.05283 1.05878 1.06802 1.06896 1.08422 1.09016 1.09111 1.09692 1.10142 1.10972 1.11619 1.11947 1.14954 1.16984 1.18629 1.20558 1.22636 1.24716 1.25603 1.26343 1.27283 1.29133 1.29603 1.31273 1.32326 1.32889 1.33460 1.34505 1.36523 1.37379 1.38878 1.42542 1.43661 1.44872 1.47545 1.48348 1.50316 1.52063 1.53545 1.56023 1.56754 1.57433 1.59081 1.60456 1.61087 1.62015 1.62573 1.64531 1.66327 1.67399 1.68788 1.71443 1.73067 1.74713 1.77470 1.78275 1.78967 1.82457 1.84473 1.88951 1.97005 1.97060 2.01750 2.03220 2.04257 2.08334 2.09184 2.15291 2.23905 2.24709 2.26450 2.26990 2.28012 2.29284 2.32294 2.33722 2.37776 2.38568 2.44637 2.49095 2.56121 2.56524 2.57584 2.58796 2.59575 2.61153 2.62074 2.69764 2.70876 2.71799 2.72220 2.74080 2.75790 2.76884 2.78685 2.83657 2.84339 2.90190 2.94054 3.06847 3.08180 3.09203 3.09955 3.10181 3.10943 3.11498 3.12167 3.12954 3.13460 3.14363 3.15247 3.15723 3.16894 3.18329 3.20706 3.28147 3.28642 3.29413 3.30119 3.30553 3.31373 3.32722 3.33023 3.33127 3.34289 3.47903 3.65073 3.67426 3.68335 3.70675 3.71472 3.72632 3.74361 3.75176 3.87150 3.88135 3.88609 3.89282 3.90741 3.92262 3.93122 3.93528 3.94691 3.95620 4.97194 4.98411 4.99514 5.02240 5.02880 5.03689 5.05286 5.06062 5.18153 5.35961 5.38024 5.38724 5.41138 5.41198 5.46098 5.49014 5.49846 5.59396 5.59983 5.64926 5.66159 5.67900 5.68393 5.70013 5.72587 5.74777 5.76995 49.84612 49.86791 49.87561 49.89680 49.90841 49.91792 49.92228 49.94846 49.98004 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 -0.642398 0.329567 0.329656 0.485932 0.369572 0.343440 -0.717181 0.314345 -0.665924 0.511340 0.395297 0.464582 -0.718571 0.379525 -0.660810 0.335221 -0.734525 0.427733 -0.758263 0.429117 0.377255 -0.729446 0.422415 0.344451 -0.735535 0.358422 0.404199 0.340585 1.00000 5.47059074e-01 -1.44643377e+00 -5.32410965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3905 -3.6765 -1.3533 4.1571 1.2943 -48.1034 -56.4685 -20.1485 12.0449 12.9620 35.7202 -13.6776 -22.0426 -20.1485 12.0449 12.9620 -97.4042 -6.4346 -17.3979 68.2723 -36.1027 7.6708 15.9815 -25.9319 -4.5488 11.7998 -493.4472 -659.6993 -531.9699 -243.9843 88.9568 -96.5348 57.2222 68.3864 73.6891 -311.9292 -240.6658 -212.3619 50.1181 26.2568 -17.1637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7699359 6.453E-9 2.134E-5 18.4893633,-3.7371806,-14.7521827,14.7343448,20.5829737,-2.9336774 C01 [X(H19O9)] -0.4539888 -1.5710449 0.0248524 0.000012770 -0.000016037 -0.000009556 0.000013652 0.000000374 -0.000013746 0.000003641 0.000004117 -0.000000815 0.000014353 -0.000025419 0.000017918 0.000027892 -0.000012285 0.000001816 -0.000004115 0.000006015 -0.000005979 0.000001697 -0.000006258 -0.000008165 -0.000003473 -0.000014036 -0.000016352 -0.000027218 -0.000006445 -0.000034143 0.000011017 -0.000003289 0.000004428 0.000011481 0.000006685 -0.000007601 0.000020020 0.000051084 0.000101066 -0.000001830 0.000014280 0.000032561 -0.000025590 0.000000136 -0.000008357 0.000001936 0.000006869 -0.000004704 -0.000005306 -0.000000179 0.000027702 0.000000758 0.000023090 -0.000001967 -0.000017400 0.000007517 0.000013094 0.000004769 0.000041769 -0.000045919 -0.000025100 -0.000014349 0.000012661 -0.000023404 -0.000043626 -0.000009559 0.000002534 -0.000018516 -0.000013536 -0.000000821 0.000016853 -0.000013507 0.000020492 -0.000008678 -0.000005164 0.000000965 -0.000047791 -0.000044756 0.000014854 0.000006534 0.000002041 -0.000006664 0.000010178 0.000013175 -0.000021909 0.000021407 0.000017363 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:-2.4065,-2.0797,-.7707;-3.2914,-2.2435,-.4176;-2.2454,-2.7944,-1.4015;2.2631,1.2287,.68;1.1284,-1.726,.0469;-.4177,-2.4817,1.7388;-2.6216,1.8628,.6146;-2.5135,2.8108,.4676;1.4214,1.7133,.4384;.6632,1.3746,1.0836;-2.4356,1.4443,-.2546;1.163,1.3587,-.4994;1.8821,-1.6005,-.5663;2.5236,-1.0689,-.0616;3.5873,.2417,.8639;4.3701,.574,.4037;-.3746,-1.7772,1.0799;-1.1237,-1.9392,.4657;-.425,.8545,1.9064;-1.2452,1.2345,1.5089;-.4527,-.1053,1.6888;-1.9399,.4775,-1.682;-2.1671,-.4485,-1.4435;-2.4209,.6679,-2.4975;.8164,.6473,-1.7943;1.1477,-.2404,-1.5258;-.1641,.5708,-1.8128;3.8695,.0798,1.7742; Gaussian 16 GINC-DEPAZ08 LAMSABHI Optimization basicity/ CONF109 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4065,-2.0797,-.7707;-3.2914,-2.2435,-.4176;-2.2454,-2.7944,-1.4015;2.2631,1.2287,.68;1.1284,-1.726,.0469;-.4177,-2.4817,1.7388;-2.6216,1.8628,.6146;-2.5135,2.8108,.4676;1.4214,1.7133,.4384;.6632,1.3746,1.0836;-2.4356,1.4443,-.2546;1.163,1.3587,-.4994;1.8821,-1.6005,-.5663;2.5236,-1.0689,-.0616;3.5873,.2417,.8639;4.3701,.574,.4037;-.3746,-1.7772,1.0799;-1.1237,-1.9392,.4657;-.425,.8545,1.9064;-1.2452,1.2345,1.5089;-.4527,-.1053,1.6888;-1.9399,.4775,-1.682;-2.1671,-.4485,-1.4435;-2.4209,.6679,-2.4975;.8164,.6473,-1.7943;1.1477,-.2404,-1.5258;-.1641,.5708,-1.8128;3.8695,.0798,1.7742; Optimization basicity/ CONF109 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/CONF109/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 5 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 18 23 9 15 13 17 17 8 11 20 10 12 19 22 25 14 26 16 28 18 21 20 21 23 24 27 26 27 0.9668 0.9667 1.7872 1.7807 1.0008 1.6618 0.9798 1.8245 0.9655 0.9654 0.9825 1.7576 1.0517 1.0354 1.46 1.7938 1.5176 0.974 1.8193 0.9669 0.9667 0.9821 1.7811 0.9875 0.9845 0.9828 0.9657 1.783 0.9847 0.9837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 18 8 8 11 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 11 11 11 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 18 23 18 23 23 11 20 20 10 12 12 14 26 26 16 28 28 6 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 105.4007 114.6855 114.6005 112.9498 114.0988 95.3283 105.2146 109.9287 98.6047 107.593 105.2367 105.3919 104.6123 96.6208 97.5366 112.8482 115.8629 105.6284 116.3354 106.1915 101.7307 105.8105 116.7188 109.5827 104.7808 104.1076 105.2362 104.5292 115.3429 107.7817 105.9952 107.2969 115.0687 96.4909 106.2696 105.6874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 13 9 7 9 1 7 17 1 13 22 9 13 9 7 9 1 7 17 1 13 22 4 5 10 11 12 18 20 21 23 26 27 4 5 10 11 12 18 20 21 23 26 27 15 17 19 22 25 17 19 19 22 25 25 15 17 19 22 25 17 19 19 22 25 25 5 4 5 4 2 7 1 11 5 1 5 5 4 5 4 2 7 1 11 5 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.7525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.4221 177.4587 173.8048 175.9628 176.4513 176.1352 177.2039 172.4341 184.6753 177.8452 174.0405 173.3654 182.7444 172.5784 187.5683 185.7983 174.2429 188.2254 186.2371 162.953 185.3557 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 3 3 3 23 23 23 2 2 2 3 3 3 18 18 18 8 8 11 11 8 8 8 20 20 20 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 26 26 26 5 5 14 14 5 5 6 6 18 18 11 11 23 23 24 24 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 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 25 25 25 25 19 19 19 19 19 19 25 25 25 25 25 25 5 6 21 5 6 21 5 6 21 11 24 27 11 24 27 11 24 27 10 21 10 21 23 24 27 23 24 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 21 6 18 21 12 27 12 27 10 20 10 20 10 20 12 26 12 26 12 26 172.3856 47.5034 -80.5835 49.8441 -75.0381 156.875 -68.0825 167.0353 38.9484 52.8203 -70.5557 164.4637 177.2586 53.8826 -71.098 -65.874 170.75 45.7694 -50.2825 -158.0178 58.4405 -49.2948 -174.9153 -58.7674 72.7063 72.7085 -171.1435 -39.6698 -171.4329 -46.6477 78.9486 -156.2663 -169.4885 -59.8441 -58.3104 51.334 35.2422 142.7033 -76.3851 31.076 -86.464 155.548 41.9443 175.2248 57.2369 -56.3668 72.9541 -32.5808 -31.9292 -137.4642 6.984 115.0964 134.2575 -117.6302 -103.8249 4.2875 7.5104 108.1097 -103.7543 -3.155 137.5021 -121.8986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00115 0.00156 0.00175 0.00223 0.00231 0.00254 0.00291 0.00328 0.00347 0.00388 0.00428 0.00490 0.00553 0.00583 0.00625 0.00647 0.00660 0.00696 0.00760 0.00835 0.00962 0.00997 0.01065 0.01134 0.01177 0.01214 0.01249 0.01291 0.01333 0.01371 0.01439 0.01494 0.01612 0.01651 0.01665 0.01862 0.01896 0.01965 0.01992 0.02254 0.02375 0.02485 0.02763 0.02853 0.03258 0.03685 0.04182 0.04386 0.04513 0.05026 0.05276 0.05706 0.05876 0.06344 0.06720 0.08764 0.10764 0.22436 0.29213 0.34442 0.41224 0.41454 0.41907 0.43531 0.44579 0.45035 0.45688 0.46020 0.46399 0.48117 0.52130 0.52218 0.52374 0.52435 0.52503 0.52573 0.52594 Angle between quadratic step and forces= 50.37 degrees. 1 2 3 0.00108659 0.00000136 0.00000000 0.00000100 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82690 1.82688 3.37731 3.36509 1.89132 3.14036 1.85151 3.44772 1.82452 1.82431 1.85667 3.32134 1.98733 1.95662 2.75903 3.38985 2.86779 1.84064 3.43801 1.82724 1.82686 1.85598 3.36582 1.86614 1.86038 1.85716 1.82497 3.36943 1.86091 1.85887 1.83959 2.00164 2.00016 1.97135 1.99140 1.66379 1.83634 1.91862 1.72098 1.87785 1.83673 1.83944 1.82583 1.68635 1.70233 1.96957 2.02219 1.84356 2.03044 1.85339 1.77554 1.84674 2.03713 1.91258 1.82877 1.81702 1.83672 1.82438 2.01311 1.88115 1.84996 1.87268 2.00833 1.68408 1.85475 1.84459 2.99765 3.07915 3.09724 3.03347 3.07113 3.07966 3.07414 3.09279 3.00954 3.22319 3.10399 3.03758 3.02580 3.18949 3.01206 3.27368 3.24279 3.04111 3.28515 3.25045 2.84407 3.23507 3.00870 0.82909 -1.40645 0.86994 -1.30966 2.73799 -1.18826 2.91532 0.67978 0.92189 -1.23143 2.87043 3.09375 0.94043 -1.24089 -1.14972 2.98015 0.79883 -0.87760 -2.75793 1.01998 -0.86036 -3.05285 -1.02568 1.26897 1.26900 -2.98702 -0.69237 -2.99207 -0.81416 1.37791 -2.72736 -2.95813 -1.04448 -1.01771 0.89595 0.61509 2.49064 -1.33317 0.54238 -1.50908 2.71482 0.73207 3.05825 0.99897 -0.98379 1.27329 -0.56864 -0.55727 -2.39920 0.12189 2.00881 2.34323 -2.05303 -1.81209 0.07483 0.13108 1.88687 -1.81085 -0.05507 2.39987 -2.12753 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00000 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00074 0.00035 0.00033 -0.00243 -0.00008 0.00043 -0.00001 -0.00001 0.00001 -0.00124 0.00102 -0.00168 -0.00319 -0.00029 0.00605 -0.00012 0.00086 -0.00002 0.00000 0.00004 -0.00289 0.00007 0.00024 -0.00007 -0.00002 0.00055 -0.00013 -0.00007 0.00000 -0.00015 -0.00019 0.00017 0.00000 0.00018 -0.00005 -0.00012 -0.00025 0.00021 -0.00000 -0.00028 0.00001 0.00066 -0.00025 0.00005 -0.00249 0.00004 -0.00003 0.00111 -0.00042 0.00003 -0.00014 -0.00047 0.00138 0.00096 0.00008 -0.00031 0.00080 -0.00014 0.00002 0.00047 -0.00078 -0.00110 -0.00097 -0.00011 0.00122 -0.00061 0.00047 0.00026 -0.00131 0.00054 -0.00024 0.00026 -0.00052 -0.00027 0.00068 0.00083 -0.00054 -0.00009 -0.00046 0.00105 0.00076 -0.00041 0.00002 0.00017 0.00074 -0.00112 0.00009 -0.00032 -0.00019 0.00006 -0.00035 -0.00022 0.00001 -0.00040 -0.00028 0.00016 -0.00071 -0.00008 0.00016 -0.00071 -0.00008 0.00036 -0.00051 0.00012 0.00036 -0.00105 0.00010 -0.00131 0.00053 0.00062 0.00021 0.00068 0.00078 0.00037 0.00011 -0.00233 0.00002 -0.00241 0.00027 0.00120 0.00035 0.00128 -0.00003 -0.00084 0.00021 -0.00060 0.00026 -0.00075 -0.00033 0.00048 -0.00053 -0.00012 0.00077 0.00201 0.00072 0.00195 -0.00037 0.00153 -0.00088 0.00102 -0.00129 0.00061 -0.00021 -0.00147 -0.00020 -0.00146 0.00014 -0.00112 -0.00002 -0.00002 -0.00074 0.00035 0.00033 -0.00243 -0.00008 0.00043 -0.00001 -0.00001 0.00001 -0.00124 0.00102 -0.00168 -0.00319 -0.00029 0.00606 -0.00012 0.00086 -0.00002 0.00000 0.00004 -0.00289 0.00007 0.00024 -0.00007 -0.00002 0.00055 -0.00013 -0.00007 0.00000 -0.00015 -0.00019 0.00017 0.00000 0.00018 -0.00005 -0.00012 -0.00025 0.00021 -0.00000 -0.00028 0.00001 0.00066 -0.00025 0.00005 -0.00249 0.00004 -0.00003 0.00111 -0.00042 0.00003 -0.00014 -0.00046 0.00138 0.00096 0.00008 -0.00031 0.00080 -0.00014 0.00002 0.00047 -0.00078 -0.00110 -0.00097 -0.00011 0.00122 -0.00061 0.00047 0.00026 -0.00131 0.00054 -0.00024 0.00026 -0.00052 -0.00027 0.00068 0.00083 -0.00054 -0.00009 -0.00046 0.00105 0.00076 -0.00041 0.00002 0.00017 0.00074 -0.00112 0.00009 -0.00032 -0.00019 0.00006 -0.00035 -0.00022 0.00001 -0.00040 -0.00028 0.00016 -0.00071 -0.00008 0.00016 -0.00071 -0.00008 0.00036 -0.00051 0.00012 0.00036 -0.00105 0.00010 -0.00131 0.00053 0.00062 0.00021 0.00068 0.00078 0.00037 0.00011 -0.00233 0.00002 -0.00241 0.00026 0.00120 0.00035 0.00128 -0.00003 -0.00084 0.00021 -0.00060 0.00026 -0.00075 -0.00033 0.00048 -0.00053 -0.00012 0.00077 0.00201 0.00072 0.00195 -0.00037 0.00153 -0.00088 0.00102 -0.00129 0.00061 -0.00021 -0.00147 -0.00019 -0.00146 0.00014 -0.00112 1.82689 1.82686 3.37657 3.36544 1.89165 3.13793 1.85143 3.44815 1.82451 1.82430 1.85668 3.32010 1.98835 1.95494 2.75584 3.38956 2.87385 1.84052 3.43887 1.82723 1.82687 1.85602 3.36293 1.86622 1.86062 1.85710 1.82494 3.36998 1.86078 1.85880 1.83959 2.00149 1.99996 1.97151 1.99140 1.66397 1.83629 1.91850 1.72072 1.87806 1.83673 1.83916 1.82583 1.68701 1.70209 1.96962 2.01970 1.84361 2.03041 1.85450 1.77511 1.84678 2.03699 1.91211 1.83015 1.81798 1.83680 1.82407 2.01391 1.88100 1.84998 1.87315 2.00754 1.68299 1.85379 1.84448 2.99886 3.07853 3.09770 3.03373 3.06982 3.08019 3.07390 3.09305 3.00903 3.22292 3.10467 3.03841 3.02526 3.18940 3.01160 3.27474 3.24355 3.04070 3.28517 3.25062 2.84480 3.23395 3.00879 0.82877 -1.40664 0.87001 -1.31001 2.73777 -1.18825 2.91491 0.67950 0.92205 -1.23214 2.87036 3.09390 0.93972 -1.24097 -1.14936 2.97964 0.79895 -0.87724 -2.75899 1.02008 -0.86167 -3.05232 -1.02506 1.26917 1.26969 -2.98624 -0.69200 -2.99196 -0.81648 1.37793 -2.72977 -2.95787 -1.04327 -1.01736 0.89723 0.61506 2.48980 -1.33296 0.54178 -1.50883 2.71408 0.73173 3.05873 0.99844 -0.98390 1.27406 -0.56663 -0.55655 -2.39725 0.12152 2.01034 2.34235 -2.05201 -1.81338 0.07544 0.13087 1.88540 -1.81105 -0.05652 2.40001 -2.12865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.005105 0.001086 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.758246e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 619.4246329051 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) -0.0264280037 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.966756 0.000000 0.966743 1.538055 0.000000 5.903897 6.641859 6.391065 0.000000 3.645413 4.474170 3.823891 3.227819 0.000000 3.227175 3.600705 3.646908 4.698367 2.413236 0.000000 4.184394 4.286748 5.088824 4.926154 5.221513 4.999565 0.000000 5.046041 5.189913 5.914759 5.036332 5.832938 5.832560 0.965385 0.000000 5.522871 6.212901 6.095142 1.000845 3.473890 4.761423 4.049627 4.085249 0.000000 4.979340 5.566259 5.658312 1.656482 3.302210 4.058089 3.353846 3.540315 1.051652 0.000000 3.561745 3.789340 4.395258 4.795630 4.779497 4.843441 0.982510 1.547622 3.928003 3.376131 0.000000 4.963610 5.729241 5.447879 1.618155 3.132900 4.717676 3.977197 4.069454 1.035400 1.660135 3.607880 0.000000 4.320163 5.215480 4.377207 3.114932 0.979779 3.373294 5.802801 6.312710 3.493241 3.613703 5.292490 3.046037 0.000000 5.082370 5.943139 5.245610 2.428395 1.546026 3.726731 5.960339 6.380074 3.034083 3.277711 5.563024 2.817167 0.974023 0.000000 6.632238 7.425313 6.954908 1.661808 3.253520 4.921576 6.421925 6.631597 2.652916 3.143615 6.242831 2.997330 2.889021 1.925004 0.000000 7.371821 8.204372 7.640042 2.223607 3.990727 5.834575 7.112641 7.238239 3.161336 3.852850 6.892635 3.423049 3.443698 2.514990 0.966935 0.000000 2.764938 3.311742 3.269857 4.019139 1.824454 0.965496 4.302980 5.099043 3.977604 3.318293 4.050561 3.833099 2.798955 3.194452 4.451916 5.338341 0.000000 1.787197 2.360479 2.340097 4.642443 2.300555 1.553545 4.089196 4.949202 4.451884 3.815232 3.699759 4.127521 3.196031 3.786575 5.206557 6.041657 0.982141 0.000000 4.438785 4.818176 5.250761 2.978253 3.539657 3.340319 2.740572 3.203040 2.510365 1.460014 3.010076 2.926406 4.178945 4.033195 4.190579 5.032860 2.758887 3.220003 0.000000 4.186809 4.471571 5.069816 3.604926 4.066408 3.814101 1.757577 2.275460 2.913112 1.960231 2.138020 3.138171 4.703579 4.687883 4.975453 5.761037 3.164258 3.342978 0.987521 0.000000 3.710129 4.131252 4.471618 3.189522 2.796847 2.377166 3.119522 3.773833 2.895388 1.949745 3.179618 3.089028 3.573887 3.584860 4.137975 5.037124 1.781116 2.304256 0.984469 1.566957 0.000000 2.754519 3.290761 3.298081 4.879455 4.154371 4.772359 2.767356 3.224057 4.161953 3.902504 1.793831 3.435518 4.491160 4.993984 6.089936 6.646478 3.893839 3.334533 3.913270 3.352245 3.730102 0.000000 1.780731 2.353493 2.347641 5.191275 3.835834 4.161914 3.128039 3.794162 4.592638 4.209571 2.251267 3.904660 4.300318 4.929220 6.238076 6.869678 3.368438 2.637450 3.994323 3.521245 3.587265 0.982768 0.000000 3.245216 3.682433 3.635894 5.687797 4.980157 5.646121 3.339660 3.659621 4.947268 4.778619 2.373497 4.160917 5.233614 5.779083 6.897739 7.385322 4.792048 4.154540 4.838667 4.213612 4.690057 0.965731 1.556124 0.000000 4.344092 5.208263 4.623229 2.924665 3.019918 4.878111 4.370382 4.570103 2.547067 2.972372 3.685274 1.517571 2.774185 2.976937 3.861178 4.179192 3.944351 3.944780 3.908871 3.937809 3.782751 2.763793 3.197608 3.312791 0.000000 4.072528 4.994621 4.248753 2.875428 2.163544 4.258075 4.817886 5.166029 2.783832 3.106713 4.158565 1.900165 1.819316 2.173355 3.448870 3.843189 3.386589 3.465696 3.930864 4.136468 3.593485 3.173767 3.322294 3.808355 0.984750 0.000000 3.624819 4.432476 3.978137 3.541040 3.225597 4.689959 3.687952 3.967128 2.981178 3.117696 2.889734 2.026588 3.233468 3.602682 4.620237 5.047020 3.731685 3.523124 3.739151 3.555734 3.577975 1.783024 2.277500 2.360293 0.983670 1.568812 0.000000 7.108352 7.840971 7.465857 2.257825 3.709209 4.994228 6.830707 7.064627 3.232030 3.526170 6.762584 3.759072 3.500149 2.549784 0.966734 1.540515 4.684371 5.542623 4.365803 5.250150 4.327040 6.771485 6.861021 7.626427 4.730567 4.289642 5.420193 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:2.6246,-1.9324,-.2216;3.4388,-1.8948,-.7415;2.6307,-2.8011,.2026;-2.445,1.08,.062;-1.016,-1.7862,-.3395;.2412,-1.8886,-2.3969;2.3145,2.233,-.471;2.1713,3.0903,-.0509;-1.6081,1.5779,.2929;-.9598,1.5098,-.5324;2.3198,1.5827,.2654;-1.1586,1.022,1.0419;-1.6512,-1.9136,.3954;-2.4089,-1.3459,.1665;-3.7105,.0299,-.1777;-4.4163,.1375,.4744;.2721,-1.3914,-1.5699;1.1303,-1.6214,-1.1513;-.0083,1.3526,-1.6286;.8432,1.707,-1.2758;.1238,.3792,-1.6939;2.1609,.225,1.427;2.4027,-.5735,.9076;2.7693,.249,2.1767;-.5331,.0408,2.016;-.8471,-.7774,1.5669;.4371,.0756,1.8574;-4.1433,.0811,-1.0406; 0.9068762 0.5652733 0.4945231 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= 1.52D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.769935859042 -688.769935859 1 6.863535004799e+02 -2.852998572014e+03 8.584653004581e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.71D+01 1.18D+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= 1.11D+00 1.41D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.38D-03 1.18D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.16D-05 4.48D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 2.59D-08 1.24D-05. 50 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.26D-11 4.00D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.70D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 474 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.696 0.880 94.204 1.072 -0.102 94.047 92.378 0.349 87.986 0.894 0.290 88.588 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8794.300S Tue Aug 1 13:13:21 2023 -19.17348 -19.15422 -19.15223 -19.13686 -19.13589 -19.12840 -19.12711 -19.12651 -19.11728 -1.07900 -1.04294 -1.03973 -1.02737 -1.02657 -1.02052 -1.01051 -1.00565 -0.99956 -0.57353 -0.56461 -0.55356 -0.55246 -0.55045 -0.54236 -0.53858 -0.53649 -0.53315 -0.52796 -0.44973 -0.44032 -0.43610 -0.41915 -0.41021 -0.40356 -0.39959 -0.39113 -0.38059 -0.35050 -0.34415 -0.33708 -0.33406 -0.33360 -0.33007 -0.32460 -0.31774 -0.00026 0.02357 0.04035 0.05269 0.06447 0.08213 0.08590 0.09625 0.10262 0.11245 0.12101 0.12856 0.13206 0.13689 0.13848 0.14661 0.14867 0.15914 0.16142 0.16413 0.17560 0.18563 0.19320 0.20010 0.20116 0.21230 0.21308 0.21803 0.22635 0.23183 0.23775 0.24173 0.24998 0.25485 0.26179 0.26373 0.27135 0.27235 0.28148 0.28763 0.29058 0.29322 0.30054 0.30253 0.31198 0.32307 0.34169 0.38653 0.42413 0.42991 0.43756 0.44422 0.46749 0.47719 0.49266 0.49462 0.50518 0.50776 0.51680 0.53141 0.54182 0.54709 0.55779 0.56579 0.58041 0.59739 0.60943 0.61533 0.62489 0.64253 0.65153 0.67294 0.68929 0.69083 0.92792 0.92926 0.94081 0.95556 0.96041 0.96602 0.97225 0.98101 0.99661 1.00777 1.01993 1.03415 1.04301 1.05283 1.05878 1.06802 1.06896 1.08422 1.09016 1.09111 1.09692 1.10142 1.10972 1.11619 1.11947 1.14954 1.16984 1.18629 1.20558 1.22636 1.24716 1.25603 1.26343 1.27283 1.29133 1.29603 1.31273 1.32326 1.32889 1.33460 1.34505 1.36523 1.37379 1.38878 1.42542 1.43661 1.44872 1.47545 1.48348 1.50316 1.52063 1.53545 1.56023 1.56754 1.57433 1.59081 1.60456 1.61087 1.62015 1.62573 1.64531 1.66327 1.67399 1.68788 1.71443 1.73067 1.74713 1.77470 1.78275 1.78967 1.82457 1.84473 1.88951 1.97005 1.97060 2.01750 2.03220 2.04257 2.08334 2.09184 2.15291 2.23905 2.24709 2.26450 2.26990 2.28012 2.29284 2.32294 2.33722 2.37776 2.38568 2.44637 2.49095 2.56121 2.56524 2.57584 2.58796 2.59575 2.61153 2.62074 2.69764 2.70876 2.71799 2.72220 2.74080 2.75790 2.76884 2.78685 2.83657 2.84339 2.90190 2.94054 3.06847 3.08180 3.09203 3.09955 3.10181 3.10943 3.11498 3.12167 3.12954 3.13460 3.14363 3.15247 3.15723 3.16894 3.18329 3.20706 3.28147 3.28642 3.29413 3.30119 3.30553 3.31373 3.32722 3.33023 3.33127 3.34289 3.47903 3.65073 3.67426 3.68335 3.70675 3.71472 3.72632 3.74361 3.75176 3.87150 3.88135 3.88609 3.89282 3.90741 3.92262 3.93122 3.93528 3.94691 3.95620 4.97194 4.98411 4.99514 5.02240 5.02880 5.03689 5.05286 5.06062 5.18153 5.35961 5.38024 5.38724 5.41138 5.41198 5.46098 5.49014 5.49846 5.59396 5.59983 5.64926 5.66159 5.67900 5.68393 5.70013 5.72587 5.74777 5.76995 49.84613 49.86791 49.87561 49.89680 49.90841 49.91792 49.92228 49.94846 49.98004 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 -0.642398 0.329567 0.329656 0.485932 0.369572 0.343440 -0.717181 0.314345 -0.665924 0.511340 0.395297 0.464582 -0.718571 0.379525 -0.660810 0.335221 -0.734525 0.427733 -0.758263 0.429117 0.377255 -0.729446 0.422415 0.344451 -0.735535 0.358422 0.404199 0.340585 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 0.016826 -0.007539 0.795930 0.030527 0.014995 0.036648 0.048109 0.037420 0.027085 1.00000 5.47058991e-01 -1.44643355e+00 -5.32410956e-01 9.96958660e+01 8.79541994e-01 9.42043901e+01 1.07153586e+00 -1.02350130e-01 9.40468965e+01 -3.4605 -0.0013 -0.0010 -0.0008 7.8528 14.9732 48.4275 48.6300 53.9351 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 48.0941 48.4365 53.7849 57.2587 68.6390 76.4975 89.6991 94.9693 112.7190 166.2947 172.0991 186.9951 190.1932 209.6276 218.3176 231.6351 238.2773 246.8300 252.2658 266.8764 280.2323 287.2031 302.2736 317.1184 322.4073 327.7086 329.0456 333.3921 354.0233 381.9832 418.4945 439.4230 476.2586 523.2162 583.1316 600.5798 625.9704 698.1524 713.4183 716.3265 729.1534 753.9347 763.8888 774.9455 820.6296 915.1526 953.8208 1038.0766 1394.0377 1585.8514 1592.6062 1601.9273 1615.5879 1623.1344 1642.5821 1658.2125 1665.6570 1725.7949 1762.7383 2137.0015 2493.4564 3126.9482 3340.4297 3401.6825 3405.2760 3415.7003 3434.5157 3458.5866 3490.2508 3519.5358 3636.2344 3771.0880 3773.3523 3823.4674 3825.9710 3827.2767 3849.6290 3851.4269 4.8410 5.4399 5.4210 5.6917 5.7871 5.1336 6.3124 6.1592 5.9156 4.3856 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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 -688.7699359 1.097E-9 2.134E-5 0.2329641 0.2551658 -688.5147701 -688.5138259 -688.5862028 18.4893621,-3.7371802,-14.7521819,14.734345,20.582973,-2.9336773 C01 [X(H19O9)] -0.4539888 -1.5710447 0.0248524 -0.8161411 0.0206814 -0.1159895 0.0174981 -0.8874674 0.1222073 -0.125288 0.1305791 -0.8976334 0.3707771 -0.0351054 0.0029748 -0.0644525 0.3632202 -0.0139993 -0.0166043 -0.0286148 0.4153482 0.3796568 -0.0619058 -0.0209805 -0.0328469 0.3574927 -0.0374979 0.0016217 -0.0211412 0.4130755 1.1007948 -0.3599541 0.1660627 -0.3685768 0.5964251 -0.0700392 0.1811897 -0.0749169 0.3902721 0.7773733 0.043102 -0.2597031 0.0591515 0.4167184 -0.0795971 -0.2291331 -0.0641351 0.4979569 0.374462 -0.0709341 0.021675 -0.0367344 0.3321127 0.0424731 -0.0081215 0.0071464 0.3965167 -1.0561453 0.1670989 -0.1017964 0.1725939 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-0.000044744 0.000014843 0.000006559 0.000002025 -0.000006635 0.000010179 0.000013170 -0.000021911 0.000021411 0.000017338 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:-2.4065,-2.0797,-.7707;-3.2914,-2.2435,-.4176;-2.2454,-2.7944,-1.4015;2.2631,1.2287,.68;1.1284,-1.726,.0469;-.4177,-2.4817,1.7388;-2.6216,1.8628,.6146;-2.5135,2.8108,.4676;1.4214,1.7133,.4384;.6632,1.3746,1.0836;-2.4356,1.4443,-.2546;1.163,1.3587,-.4994;1.8821,-1.6005,-.5663;2.5236,-1.0689,-.0616;3.5873,.2417,.8639;4.3701,.574,.4037;-.3746,-1.7772,1.0799;-1.1237,-1.9392,.4657;-.425,.8545,1.9064;-1.2452,1.2345,1.5089;-.4527,-.1053,1.6888;-1.9399,.4775,-1.682;-2.1671,-.4485,-1.4435;-2.4209,.6679,-2.4975;.8164,.6473,-1.7943;1.1477,-.2404,-1.5258;-.1641,.5708,-1.8128;3.8695,.0798,1.7742; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4065,-2.0797,-.7707;-3.2914,-2.2435,-.4176;-2.2454,-2.7944,-1.4015;2.2631,1.2287,.68;1.1284,-1.726,.0469;-.4177,-2.4817,1.7388;-2.6216,1.8628,.6146;-2.5135,2.8108,.4676;1.4214,1.7133,.4384;.6632,1.3746,1.0836;-2.4356,1.4443,-.2546;1.163,1.3587,-.4994;1.8821,-1.6005,-.5663;2.5236,-1.0689,-.0616;3.5873,.2417,.8639;4.3701,.574,.4037;-.3746,-1.7772,1.0799;-1.1237,-1.9392,.4657;-.425,.8545,1.9064;-1.2452,1.2345,1.5089;-.4527,-.1053,1.6888;-1.9399,.4775,-1.682;-2.1671,-.4485,-1.4435;-2.4209,.6679,-2.4975;.8164,.6473,-1.7943;1.1477,-.2404,-1.5258;-.1641,.5708,-1.8128;3.8695,.0798,1.7742; 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/ CONF109 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 45 619.4246329051 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) -0.0264280037 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966756 0.000000 0.966743 1.538055 0.000000 5.903897 6.641859 6.391065 0.000000 3.645413 4.474170 3.823891 3.227819 0.000000 3.227175 3.600705 3.646908 4.698367 2.413236 0.000000 4.184394 4.286748 5.088824 4.926154 5.221513 4.999565 0.000000 5.046041 5.189913 5.914759 5.036332 5.832938 5.832560 0.965385 0.000000 5.522871 6.212901 6.095142 1.000845 3.473890 4.761423 4.049627 4.085249 0.000000 4.979340 5.566259 5.658312 1.656482 3.302210 4.058089 3.353846 3.540315 1.051652 0.000000 3.561745 3.789340 4.395258 4.795630 4.779497 4.843441 0.982510 1.547622 3.928003 3.376131 0.000000 4.963610 5.729241 5.447879 1.618155 3.132900 4.717676 3.977197 4.069454 1.035400 1.660135 3.607880 0.000000 4.320163 5.215480 4.377207 3.114932 0.979779 3.373294 5.802801 6.312710 3.493241 3.613703 5.292490 3.046037 0.000000 5.082370 5.943139 5.245610 2.428395 1.546026 3.726731 5.960339 6.380074 3.034083 3.277711 5.563024 2.817167 0.974023 0.000000 6.632238 7.425313 6.954908 1.661808 3.253520 4.921576 6.421925 6.631597 2.652916 3.143615 6.242831 2.997330 2.889021 1.925004 0.000000 7.371821 8.204372 7.640042 2.223607 3.990727 5.834575 7.112641 7.238239 3.161336 3.852850 6.892635 3.423049 3.443698 2.514990 0.966935 0.000000 2.764938 3.311742 3.269857 4.019139 1.824454 0.965496 4.302980 5.099043 3.977604 3.318293 4.050561 3.833099 2.798955 3.194452 4.451916 5.338341 0.000000 1.787197 2.360479 2.340097 4.642443 2.300555 1.553545 4.089196 4.949202 4.451884 3.815232 3.699759 4.127521 3.196031 3.786575 5.206557 6.041657 0.982141 0.000000 4.438785 4.818176 5.250761 2.978253 3.539657 3.340319 2.740572 3.203040 2.510365 1.460014 3.010076 2.926406 4.178945 4.033195 4.190579 5.032860 2.758887 3.220003 0.000000 4.186809 4.471571 5.069816 3.604926 4.066408 3.814101 1.757577 2.275460 2.913112 1.960231 2.138020 3.138171 4.703579 4.687883 4.975453 5.761037 3.164258 3.342978 0.987521 0.000000 3.710129 4.131252 4.471618 3.189522 2.796847 2.377166 3.119522 3.773833 2.895388 1.949745 3.179618 3.089028 3.573887 3.584860 4.137975 5.037124 1.781116 2.304256 0.984469 1.566957 0.000000 2.754519 3.290761 3.298081 4.879455 4.154371 4.772359 2.767356 3.224057 4.161953 3.902504 1.793831 3.435518 4.491160 4.993984 6.089936 6.646478 3.893839 3.334533 3.913270 3.352245 3.730102 0.000000 1.780731 2.353493 2.347641 5.191275 3.835834 4.161914 3.128039 3.794162 4.592638 4.209571 2.251267 3.904660 4.300318 4.929220 6.238076 6.869678 3.368438 2.637450 3.994323 3.521245 3.587265 0.982768 0.000000 3.245216 3.682433 3.635894 5.687797 4.980157 5.646121 3.339660 3.659621 4.947268 4.778619 2.373497 4.160917 5.233614 5.779083 6.897739 7.385322 4.792048 4.154540 4.838667 4.213612 4.690057 0.965731 1.556124 0.000000 4.344092 5.208263 4.623229 2.924665 3.019918 4.878111 4.370382 4.570103 2.547067 2.972372 3.685274 1.517571 2.774185 2.976937 3.861178 4.179192 3.944351 3.944780 3.908871 3.937809 3.782751 2.763793 3.197608 3.312791 0.000000 4.072528 4.994621 4.248753 2.875428 2.163544 4.258075 4.817886 5.166029 2.783832 3.106713 4.158565 1.900165 1.819316 2.173355 3.448870 3.843189 3.386589 3.465696 3.930864 4.136468 3.593485 3.173767 3.322294 3.808355 0.984750 0.000000 3.624819 4.432476 3.978137 3.541040 3.225597 4.689959 3.687952 3.967128 2.981178 3.117696 2.889734 2.026588 3.233468 3.602682 4.620237 5.047020 3.731685 3.523124 3.739151 3.555734 3.577975 1.783024 2.277500 2.360293 0.983670 1.568812 0.000000 7.108352 7.840971 7.465857 2.257825 3.709209 4.994228 6.830707 7.064627 3.232030 3.526170 6.762584 3.759072 3.500149 2.549784 0.966734 1.540515 4.684371 5.542623 4.365803 5.250150 4.327040 6.771485 6.861021 7.626427 4.730567 4.289642 5.420193 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:2.6246,-1.9324,-.2216;3.4388,-1.8948,-.7415;2.6307,-2.8011,.2026;-2.445,1.08,.062;-1.016,-1.7862,-.3395;.2412,-1.8886,-2.3969;2.3145,2.233,-.471;2.1713,3.0903,-.0509;-1.6081,1.5779,.2929;-.9598,1.5098,-.5324;2.3198,1.5827,.2654;-1.1586,1.022,1.0419;-1.6512,-1.9136,.3954;-2.4089,-1.3459,.1665;-3.7105,.0299,-.1777;-4.4163,.1375,.4744;.2721,-1.3914,-1.5699;1.1303,-1.6214,-1.1513;-.0083,1.3526,-1.6286;.8432,1.707,-1.2758;.1238,.3792,-1.6939;2.1609,.225,1.427;2.4027,-.5735,.9076;2.7693,.249,2.1767;-.5331,.0408,2.016;-.8471,-.7774,1.5669;.4371,.0756,1.8574;-4.1433,.0811,-1.0406; 0.9068762 0.5652733 0.4945231 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= 1.52D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.769935859028 -688.769935859 1 6.863535094391e+02 -2.852998574300e+03 8.584652937846e+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. PT142.500S Tue Aug 1 13:13:39 2023 -19.17348 -19.15422 -19.15223 -19.13686 -19.13589 -19.12840 -19.12711 -19.12651 -19.11728 -1.07900 -1.04294 -1.03973 -1.02737 -1.02657 -1.02052 -1.01051 -1.00565 -0.99956 -0.57353 -0.56461 -0.55356 -0.55246 -0.55045 -0.54236 -0.53858 -0.53649 -0.53315 -0.52796 -0.44973 -0.44032 -0.43610 -0.41915 -0.41021 -0.40356 -0.39959 -0.39113 -0.38059 -0.35050 -0.34415 -0.33708 -0.33406 -0.33360 -0.33007 -0.32460 -0.31774 -0.00026 0.02357 0.04035 0.05269 0.06447 0.08213 0.08590 0.09625 0.10262 0.11245 0.12101 0.12856 0.13205 0.13689 0.13848 0.14661 0.14867 0.15914 0.16142 0.16413 0.17560 0.18563 0.19320 0.20010 0.20116 0.21230 0.21308 0.21803 0.22635 0.23183 0.23775 0.24173 0.24998 0.25485 0.26179 0.26373 0.27135 0.27235 0.28148 0.28763 0.29058 0.29322 0.30054 0.30253 0.31198 0.32307 0.34169 0.38653 0.42413 0.42991 0.43756 0.44422 0.46749 0.47719 0.49266 0.49462 0.50518 0.50776 0.51680 0.53141 0.54182 0.54709 0.55779 0.56579 0.58041 0.59739 0.60943 0.61533 0.62489 0.64253 0.65153 0.67294 0.68929 0.69083 0.92792 0.92926 0.94081 0.95556 0.96041 0.96602 0.97225 0.98101 0.99661 1.00777 1.01993 1.03415 1.04301 1.05283 1.05878 1.06802 1.06896 1.08422 1.09016 1.09111 1.09692 1.10142 1.10972 1.11619 1.11947 1.14954 1.16984 1.18629 1.20558 1.22636 1.24716 1.25603 1.26343 1.27283 1.29133 1.29603 1.31273 1.32326 1.32889 1.33460 1.34505 1.36523 1.37379 1.38878 1.42542 1.43661 1.44872 1.47545 1.48348 1.50316 1.52063 1.53545 1.56023 1.56754 1.57433 1.59081 1.60456 1.61087 1.62015 1.62573 1.64531 1.66327 1.67399 1.68788 1.71443 1.73067 1.74713 1.77470 1.78275 1.78967 1.82457 1.84473 1.88951 1.97005 1.97060 2.01750 2.03220 2.04257 2.08334 2.09184 2.15291 2.23905 2.24709 2.26450 2.26990 2.28012 2.29284 2.32294 2.33722 2.37776 2.38568 2.44637 2.49095 2.56121 2.56524 2.57584 2.58796 2.59575 2.61153 2.62074 2.69764 2.70876 2.71799 2.72220 2.74080 2.75790 2.76884 2.78685 2.83657 2.84339 2.90190 2.94054 3.06847 3.08180 3.09203 3.09955 3.10181 3.10943 3.11498 3.12167 3.12954 3.13460 3.14363 3.15247 3.15723 3.16894 3.18329 3.20706 3.28147 3.28642 3.29413 3.30119 3.30553 3.31373 3.32722 3.33023 3.33127 3.34289 3.47903 3.65073 3.67426 3.68335 3.70675 3.71472 3.72632 3.74361 3.75176 3.87150 3.88135 3.88609 3.89282 3.90741 3.92262 3.93122 3.93528 3.94691 3.95620 4.97194 4.98411 4.99514 5.02240 5.02880 5.03689 5.05286 5.06062 5.18153 5.35961 5.38024 5.38724 5.41138 5.41198 5.46098 5.49014 5.49846 5.59396 5.59983 5.64926 5.66159 5.67900 5.68393 5.70013 5.72587 5.74777 5.76995 49.84612 49.86791 49.87561 49.89680 49.90841 49.91792 49.92228 49.94846 49.98004 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 -0.642398 0.329567 0.329656 0.485932 0.369572 0.343440 -0.717181 0.314345 -0.665924 0.511340 0.395297 0.464582 -0.718571 0.379525 -0.660810 0.335221 -0.734525 0.427733 -0.758263 0.429117 0.377255 -0.729446 0.422415 0.344451 -0.735536 0.358422 0.404199 0.340585 1.00000 1.3905 -3.6765 -1.3533 4.1571 1.2943 -48.1034 -56.4685 -20.1485 12.0449 12.9620 35.7202 -13.6776 -22.0426 -20.1485 12.0449 12.9620 -97.4042 -6.4346 -17.3979 68.2723 -36.1027 7.6708 15.9815 -25.9319 -4.5488 11.7998 -493.4471 -659.6993 -531.9699 -243.9843 88.9568 -96.5348 57.2222 68.3864 73.6891 -311.9292 -240.6657 -212.3619 50.1182 26.2568 -17.1637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ08 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF109 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7699359 RMSD=1.338e-09 Dipole=-0.4539889,-1.5710451,0.0248525 Quadrupole=18.4893642,-3.7371811,-14.7521831,14.7343447,20.5829741,-2.933677 PG=C01 [X(H19O9)] 0 -2.4064913677 -2.0797286738 -0.7707291576 0 -3.2914104478 -2.2435272314 -0.417592212 0 -2.2454339405 -2.7944259843 -1.4014911205 0 2.2631290349 1.228733581 0.6800364441 0 1.1283808702 -1.725983134 0.0469385008 0 -0.4176746222 -2.4816527928 1.7387967782 0 -2.6216054963 1.86282798 0.6145965781 0 -2.5135356164 2.8108233988 0.4676462268 0 1.4214222134 1.7133207156 0.4383841553 0 0.6631960584 1.374581296 1.0836137913 0 -2.4355923659 1.4443067363 -0.2546354957 0 1.1629550196 1.3587123388 -0.4994331688 0 1.8821345434 -1.6004513011 -0.5663013204 0 2.5236114125 -1.0689136607 -0.0616281014 0 3.5873225187 0.2416576175 0.8638775154 0 4.3701080872 0.5739813886 0.4036913238 0 -0.3746106846 -1.7772455548 1.079904859 0 -1.123671703 -1.9392160333 0.4656777397 0 -0.4249813168 0.854450932 1.9063994156 0 -1.2452077601 1.2344885408 1.5089093613 0 -0.4527218743 -0.1052709749 1.6888155497 0 -1.9399054553 0.4774705179 -1.681994471 0 -2.167077963 -0.4484697954 -1.4435427058 0 -2.4208579098 0.6679005932 -2.4975048662 0 0.8163787742 0.6472638314 -1.7943262418 0 1.1476708869 -0.2403514374 -1.5257810738 0 -0.1641381924 0.5707749233 -1.8128396926 0 3.8695145729 0.0798058348 1.7742328601 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4065,-2.0797,-.7707;-3.2914,-2.2435,-.4176;-2.2454,-2.7944,-1.4015;2.2631,1.2287,.68;1.1284,-1.726,.0469;-.4177,-2.4817,1.7388;-2.6216,1.8628,.6146;-2.5135,2.8108,.4676;1.4214,1.7133,.4384;.6632,1.3746,1.0836;-2.4356,1.4443,-.2546;1.163,1.3587,-.4994;1.8821,-1.6005,-.5663;2.5236,-1.0689,-.0616;3.5873,.2417,.8639;4.3701,.574,.4037;-.3746,-1.7772,1.0799;-1.1237,-1.9392,.4657;-.425,.8545,1.9064;-1.2452,1.2345,1.5089;-.4527,-.1053,1.6888;-1.9399,.4775,-1.682;-2.1671,-.4485,-1.4435;-2.4209,.6679,-2.4975;.8164,.6473,-1.7943;1.1477,-.2404,-1.5258;-.1641,.5708,-1.8128;3.8695,.0798,1.7742; 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/ CONF109 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 45 619.4246329051 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) -0.0264280037 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966756 0.000000 0.966743 1.538055 0.000000 5.903897 6.641859 6.391065 0.000000 3.645413 4.474170 3.823891 3.227819 0.000000 3.227175 3.600705 3.646908 4.698367 2.413236 0.000000 4.184394 4.286748 5.088824 4.926154 5.221513 4.999565 0.000000 5.046041 5.189913 5.914759 5.036332 5.832938 5.832560 0.965385 0.000000 5.522871 6.212901 6.095142 1.000845 3.473890 4.761423 4.049627 4.085249 0.000000 4.979340 5.566259 5.658312 1.656482 3.302210 4.058089 3.353846 3.540315 1.051652 0.000000 3.561745 3.789340 4.395258 4.795630 4.779497 4.843441 0.982510 1.547622 3.928003 3.376131 0.000000 4.963610 5.729241 5.447879 1.618155 3.132900 4.717676 3.977197 4.069454 1.035400 1.660135 3.607880 0.000000 4.320163 5.215480 4.377207 3.114932 0.979779 3.373294 5.802801 6.312710 3.493241 3.613703 5.292490 3.046037 0.000000 5.082370 5.943139 5.245610 2.428395 1.546026 3.726731 5.960339 6.380074 3.034083 3.277711 5.563024 2.817167 0.974023 0.000000 6.632238 7.425313 6.954908 1.661808 3.253520 4.921576 6.421925 6.631597 2.652916 3.143615 6.242831 2.997330 2.889021 1.925004 0.000000 7.371821 8.204372 7.640042 2.223607 3.990727 5.834575 7.112641 7.238239 3.161336 3.852850 6.892635 3.423049 3.443698 2.514990 0.966935 0.000000 2.764938 3.311742 3.269857 4.019139 1.824454 0.965496 4.302980 5.099043 3.977604 3.318293 4.050561 3.833099 2.798955 3.194452 4.451916 5.338341 0.000000 1.787197 2.360479 2.340097 4.642443 2.300555 1.553545 4.089196 4.949202 4.451884 3.815232 3.699759 4.127521 3.196031 3.786575 5.206557 6.041657 0.982141 0.000000 4.438785 4.818176 5.250761 2.978253 3.539657 3.340319 2.740572 3.203040 2.510365 1.460014 3.010076 2.926406 4.178945 4.033195 4.190579 5.032860 2.758887 3.220003 0.000000 4.186809 4.471571 5.069816 3.604926 4.066408 3.814101 1.757577 2.275460 2.913112 1.960231 2.138020 3.138171 4.703579 4.687883 4.975453 5.761037 3.164258 3.342978 0.987521 0.000000 3.710129 4.131252 4.471618 3.189522 2.796847 2.377166 3.119522 3.773833 2.895388 1.949745 3.179618 3.089028 3.573887 3.584860 4.137975 5.037124 1.781116 2.304256 0.984469 1.566957 0.000000 2.754519 3.290761 3.298081 4.879455 4.154371 4.772359 2.767356 3.224057 4.161953 3.902504 1.793831 3.435518 4.491160 4.993984 6.089936 6.646478 3.893839 3.334533 3.913270 3.352245 3.730102 0.000000 1.780731 2.353493 2.347641 5.191275 3.835834 4.161914 3.128039 3.794162 4.592638 4.209571 2.251267 3.904660 4.300318 4.929220 6.238076 6.869678 3.368438 2.637450 3.994323 3.521245 3.587265 0.982768 0.000000 3.245216 3.682433 3.635894 5.687797 4.980157 5.646121 3.339660 3.659621 4.947268 4.778619 2.373497 4.160917 5.233614 5.779083 6.897739 7.385322 4.792048 4.154540 4.838667 4.213612 4.690057 0.965731 1.556124 0.000000 4.344092 5.208263 4.623229 2.924665 3.019918 4.878111 4.370382 4.570103 2.547067 2.972372 3.685274 1.517571 2.774185 2.976937 3.861178 4.179192 3.944351 3.944780 3.908871 3.937809 3.782751 2.763793 3.197608 3.312791 0.000000 4.072528 4.994621 4.248753 2.875428 2.163544 4.258075 4.817886 5.166029 2.783832 3.106713 4.158565 1.900165 1.819316 2.173355 3.448870 3.843189 3.386589 3.465696 3.930864 4.136468 3.593485 3.173767 3.322294 3.808355 0.984750 0.000000 3.624819 4.432476 3.978137 3.541040 3.225597 4.689959 3.687952 3.967128 2.981178 3.117696 2.889734 2.026588 3.233468 3.602682 4.620237 5.047020 3.731685 3.523124 3.739151 3.555734 3.577975 1.783024 2.277500 2.360293 0.983670 1.568812 0.000000 7.108352 7.840971 7.465857 2.257825 3.709209 4.994228 6.830707 7.064627 3.232030 3.526170 6.762584 3.759072 3.500149 2.549784 0.966734 1.540515 4.684371 5.542623 4.365803 5.250150 4.327040 6.771485 6.861021 7.626427 4.730567 4.289642 5.420193 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:2.6246,-1.9324,-.2216;3.4388,-1.8948,-.7415;2.6307,-2.8011,.2026;-2.445,1.08,.062;-1.016,-1.7862,-.3395;.2412,-1.8886,-2.3969;2.3145,2.233,-.471;2.1713,3.0903,-.0509;-1.6081,1.5779,.2929;-.9598,1.5098,-.5324;2.3198,1.5827,.2654;-1.1586,1.022,1.0419;-1.6512,-1.9136,.3954;-2.4089,-1.3459,.1665;-3.7105,.0299,-.1777;-4.4163,.1375,.4744;.2721,-1.3914,-1.5699;1.1303,-1.6214,-1.1513;-.0083,1.3526,-1.6286;.8432,1.707,-1.2758;.1238,.3792,-1.6939;2.1609,.225,1.427;2.4027,-.5735,.9076;2.7693,.249,2.1767;-.5331,.0408,2.016;-.8471,-.7774,1.5669;.4371,.0756,1.8574;-4.1433,.0811,-1.0406; 0.9068762 0.5652733 0.4945231 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= 1.52D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.769935859028 -688.769935859 1 6.863535094391e+02 -2.852998574300e+03 8.584652937846e+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. PT1845.700S Tue Aug 1 13:18:01 2023 -19.17348 -19.15422 -19.15223 -19.13686 -19.13589 -19.12840 -19.12711 -19.12651 -19.11728 -1.07900 -1.04294 -1.03973 -1.02737 -1.02657 -1.02052 -1.01051 -1.00565 -0.99956 -0.57353 -0.56461 -0.55356 -0.55246 -0.55045 -0.54236 -0.53858 -0.53649 -0.53315 -0.52796 -0.44973 -0.44032 -0.43610 -0.41915 -0.41021 -0.40356 -0.39959 -0.39113 -0.38059 -0.35050 -0.34415 -0.33708 -0.33406 -0.33360 -0.33007 -0.32460 -0.31774 -0.00026 0.02357 0.04035 0.05269 0.06447 0.08213 0.08590 0.09625 0.10262 0.11245 0.12101 0.12856 0.13205 0.13689 0.13848 0.14661 0.14867 0.15914 0.16142 0.16413 0.17560 0.18563 0.19320 0.20010 0.20116 0.21230 0.21308 0.21803 0.22635 0.23183 0.23775 0.24173 0.24998 0.25485 0.26179 0.26373 0.27135 0.27235 0.28148 0.28763 0.29058 0.29322 0.30054 0.30253 0.31198 0.32307 0.34169 0.38653 0.42413 0.42991 0.43756 0.44422 0.46749 0.47719 0.49266 0.49462 0.50518 0.50776 0.51680 0.53141 0.54182 0.54709 0.55779 0.56579 0.58041 0.59739 0.60943 0.61533 0.62489 0.64253 0.65153 0.67294 0.68929 0.69083 0.92792 0.92926 0.94081 0.95556 0.96041 0.96602 0.97225 0.98101 0.99661 1.00777 1.01993 1.03415 1.04301 1.05283 1.05878 1.06802 1.06896 1.08422 1.09016 1.09111 1.09692 1.10142 1.10972 1.11619 1.11947 1.14954 1.16984 1.18629 1.20558 1.22636 1.24716 1.25603 1.26343 1.27283 1.29133 1.29603 1.31273 1.32326 1.32889 1.33460 1.34505 1.36523 1.37379 1.38878 1.42542 1.43661 1.44872 1.47545 1.48348 1.50316 1.52063 1.53545 1.56023 1.56754 1.57433 1.59081 1.60456 1.61087 1.62015 1.62573 1.64531 1.66327 1.67399 1.68788 1.71443 1.73067 1.74713 1.77470 1.78275 1.78967 1.82457 1.84473 1.88951 1.97005 1.97060 2.01750 2.03220 2.04257 2.08334 2.09184 2.15291 2.23905 2.24709 2.26450 2.26990 2.28012 2.29284 2.32294 2.33722 2.37776 2.38568 2.44637 2.49095 2.56121 2.56524 2.57584 2.58796 2.59575 2.61153 2.62074 2.69764 2.70876 2.71799 2.72220 2.74080 2.75790 2.76884 2.78685 2.83657 2.84339 2.90190 2.94054 3.06847 3.08180 3.09203 3.09955 3.10181 3.10943 3.11498 3.12167 3.12954 3.13460 3.14363 3.15247 3.15723 3.16894 3.18329 3.20706 3.28147 3.28642 3.29413 3.30119 3.30553 3.31373 3.32722 3.33023 3.33127 3.34289 3.47903 3.65073 3.67426 3.68335 3.70675 3.71472 3.72632 3.74361 3.75176 3.87150 3.88135 3.88609 3.89282 3.90741 3.92262 3.93122 3.93528 3.94691 3.95620 4.97194 4.98411 4.99514 5.02240 5.02880 5.03689 5.05286 5.06062 5.18153 5.35961 5.38024 5.38724 5.41138 5.41198 5.46098 5.49014 5.49846 5.59396 5.59983 5.64926 5.66159 5.67900 5.68393 5.70013 5.72587 5.74777 5.76995 49.84612 49.86791 49.87561 49.89680 49.90841 49.91792 49.92228 49.94846 49.98004 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 -0.642398 0.329567 0.329656 0.485932 0.369572 0.343440 -0.717181 0.314345 -0.665924 0.511340 0.395297 0.464582 -0.718571 0.379525 -0.660810 0.335221 -0.734525 0.427733 -0.758263 0.429117 0.377255 -0.729446 0.422415 0.344451 -0.735536 0.358422 0.404199 0.340585 1.00000 1.3905 -3.6765 -1.3533 4.1571 1.2943 -48.1034 -56.4685 -20.1485 12.0449 12.9620 35.7202 -13.6776 -22.0426 -20.1485 12.0449 12.9620 -97.4042 -6.4346 -17.3979 68.2723 -36.1027 7.6708 15.9815 -25.9319 -4.5488 11.7998 -493.4471 -659.6993 -531.9699 -243.9843 88.9568 -96.5348 57.2222 68.3864 73.6891 -311.9292 -240.6657 -212.3619 50.1182 26.2568 -17.1637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ08 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF109 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7699359 RMSD=1.338e-09 Dipole=-0.4539889,-1.5710451,0.0248525 Quadrupole=18.4893642,-3.7371811,-14.7521831,14.7343447,20.5829741,-2.933677 PG=C01 [X(H19O9)] 0 -2.4064913677 -2.0797286738 -0.7707291576 0 -3.2914104478 -2.2435272314 -0.417592212 0 -2.2454339405 -2.7944259843 -1.4014911205 0 2.2631290349 1.228733581 0.6800364441 0 1.1283808702 -1.725983134 0.0469385008 0 -0.4176746222 -2.4816527928 1.7387967782 0 -2.6216054963 1.86282798 0.6145965781 0 -2.5135356164 2.8108233988 0.4676462268 0 1.4214222134 1.7133207156 0.4383841553 0 0.6631960584 1.374581296 1.0836137913 0 -2.4355923659 1.4443067363 -0.2546354957 0 1.1629550196 1.3587123388 -0.4994331688 0 1.8821345434 -1.6004513011 -0.5663013204 0 2.5236114125 -1.0689136607 -0.0616281014 0 3.5873225187 0.2416576175 0.8638775154 0 4.3701080872 0.5739813886 0.4036913238 0 -0.3746106846 -1.7772455548 1.079904859 0 -1.123671703 -1.9392160333 0.4656777397 0 -0.4249813168 0.854450932 1.9063994156 0 -1.2452077601 1.2344885408 1.5089093613 0 -0.4527218743 -0.1052709749 1.6888155497 0 -1.9399054553 0.4774705179 -1.681994471 0 -2.167077963 -0.4484697954 -1.4435427058 0 -2.4208579098 0.6679005932 -2.4975048662 0 0.8163787742 0.6472638314 -1.7943262418 0 1.1476708869 -0.2403514374 -1.5257810738 0 -0.1641381924 0.5707749233 -1.8128396926 0 3.8695145729 0.0798058348 1.7742328601 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4065,-2.0797,-.7707;-3.2914,-2.2435,-.4176;-2.2454,-2.7944,-1.4015;2.2631,1.2287,.68;1.1284,-1.726,.0469;-.4177,-2.4817,1.7388;-2.6216,1.8628,.6146;-2.5135,2.8108,.4676;1.4214,1.7133,.4384;.6632,1.3746,1.0836;-2.4356,1.4443,-.2546;1.163,1.3587,-.4994;1.8821,-1.6005,-.5663;2.5236,-1.0689,-.0616;3.5873,.2417,.8639;4.3701,.574,.4037;-.3746,-1.7772,1.0799;-1.1237,-1.9392,.4657;-.425,.8545,1.9064;-1.2452,1.2345,1.5089;-.4527,-.1053,1.6888;-1.9399,.4775,-1.682;-2.1671,-.4485,-1.4435;-2.4209,.6679,-2.4975;.8164,.6473,-1.7943;1.1477,-.2404,-1.5258;-.1641,.5708,-1.8128;3.8695,.0798,1.7742; 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/ CONF109 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 45 619.4246329051 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) -0.0264280037 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966756 0.000000 0.966743 1.538055 0.000000 5.903897 6.641859 6.391065 0.000000 3.645413 4.474170 3.823891 3.227819 0.000000 3.227175 3.600705 3.646908 4.698367 2.413236 0.000000 4.184394 4.286748 5.088824 4.926154 5.221513 4.999565 0.000000 5.046041 5.189913 5.914759 5.036332 5.832938 5.832560 0.965385 0.000000 5.522871 6.212901 6.095142 1.000845 3.473890 4.761423 4.049627 4.085249 0.000000 4.979340 5.566259 5.658312 1.656482 3.302210 4.058089 3.353846 3.540315 1.051652 0.000000 3.561745 3.789340 4.395258 4.795630 4.779497 4.843441 0.982510 1.547622 3.928003 3.376131 0.000000 4.963610 5.729241 5.447879 1.618155 3.132900 4.717676 3.977197 4.069454 1.035400 1.660135 3.607880 0.000000 4.320163 5.215480 4.377207 3.114932 0.979779 3.373294 5.802801 6.312710 3.493241 3.613703 5.292490 3.046037 0.000000 5.082370 5.943139 5.245610 2.428395 1.546026 3.726731 5.960339 6.380074 3.034083 3.277711 5.563024 2.817167 0.974023 0.000000 6.632238 7.425313 6.954908 1.661808 3.253520 4.921576 6.421925 6.631597 2.652916 3.143615 6.242831 2.997330 2.889021 1.925004 0.000000 7.371821 8.204372 7.640042 2.223607 3.990727 5.834575 7.112641 7.238239 3.161336 3.852850 6.892635 3.423049 3.443698 2.514990 0.966935 0.000000 2.764938 3.311742 3.269857 4.019139 1.824454 0.965496 4.302980 5.099043 3.977604 3.318293 4.050561 3.833099 2.798955 3.194452 4.451916 5.338341 0.000000 1.787197 2.360479 2.340097 4.642443 2.300555 1.553545 4.089196 4.949202 4.451884 3.815232 3.699759 4.127521 3.196031 3.786575 5.206557 6.041657 0.982141 0.000000 4.438785 4.818176 5.250761 2.978253 3.539657 3.340319 2.740572 3.203040 2.510365 1.460014 3.010076 2.926406 4.178945 4.033195 4.190579 5.032860 2.758887 3.220003 0.000000 4.186809 4.471571 5.069816 3.604926 4.066408 3.814101 1.757577 2.275460 2.913112 1.960231 2.138020 3.138171 4.703579 4.687883 4.975453 5.761037 3.164258 3.342978 0.987521 0.000000 3.710129 4.131252 4.471618 3.189522 2.796847 2.377166 3.119522 3.773833 2.895388 1.949745 3.179618 3.089028 3.573887 3.584860 4.137975 5.037124 1.781116 2.304256 0.984469 1.566957 0.000000 2.754519 3.290761 3.298081 4.879455 4.154371 4.772359 2.767356 3.224057 4.161953 3.902504 1.793831 3.435518 4.491160 4.993984 6.089936 6.646478 3.893839 3.334533 3.913270 3.352245 3.730102 0.000000 1.780731 2.353493 2.347641 5.191275 3.835834 4.161914 3.128039 3.794162 4.592638 4.209571 2.251267 3.904660 4.300318 4.929220 6.238076 6.869678 3.368438 2.637450 3.994323 3.521245 3.587265 0.982768 0.000000 3.245216 3.682433 3.635894 5.687797 4.980157 5.646121 3.339660 3.659621 4.947268 4.778619 2.373497 4.160917 5.233614 5.779083 6.897739 7.385322 4.792048 4.154540 4.838667 4.213612 4.690057 0.965731 1.556124 0.000000 4.344092 5.208263 4.623229 2.924665 3.019918 4.878111 4.370382 4.570103 2.547067 2.972372 3.685274 1.517571 2.774185 2.976937 3.861178 4.179192 3.944351 3.944780 3.908871 3.937809 3.782751 2.763793 3.197608 3.312791 0.000000 4.072528 4.994621 4.248753 2.875428 2.163544 4.258075 4.817886 5.166029 2.783832 3.106713 4.158565 1.900165 1.819316 2.173355 3.448870 3.843189 3.386589 3.465696 3.930864 4.136468 3.593485 3.173767 3.322294 3.808355 0.984750 0.000000 3.624819 4.432476 3.978137 3.541040 3.225597 4.689959 3.687952 3.967128 2.981178 3.117696 2.889734 2.026588 3.233468 3.602682 4.620237 5.047020 3.731685 3.523124 3.739151 3.555734 3.577975 1.783024 2.277500 2.360293 0.983670 1.568812 0.000000 7.108352 7.840971 7.465857 2.257825 3.709209 4.994228 6.830707 7.064627 3.232030 3.526170 6.762584 3.759072 3.500149 2.549784 0.966734 1.540515 4.684371 5.542623 4.365803 5.250150 4.327040 6.771485 6.861021 7.626427 4.730567 4.289642 5.420193 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:2.6246,-1.9324,-.2216;3.4388,-1.8948,-.7415;2.6307,-2.8011,.2026;-2.445,1.08,.062;-1.016,-1.7862,-.3395;.2412,-1.8886,-2.3969;2.3145,2.233,-.471;2.1713,3.0903,-.0509;-1.6081,1.5779,.2929;-.9598,1.5098,-.5324;2.3198,1.5827,.2654;-1.1586,1.022,1.0419;-1.6512,-1.9136,.3954;-2.4089,-1.3459,.1665;-3.7105,.0299,-.1777;-4.4163,.1375,.4744;.2721,-1.3914,-1.5699;1.1303,-1.6214,-1.1513;-.0083,1.3526,-1.6286;.8432,1.707,-1.2758;.1238,.3792,-1.6939;2.1609,.225,1.427;2.4027,-.5735,.9076;2.7693,.249,2.1767;-.5331,.0408,2.016;-.8471,-.7774,1.5669;.4371,.0756,1.8574;-4.1433,.0811,-1.0406; 0.9068762 0.5652733 0.4945231 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 8.82D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 570 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.777341083835 -688.794161898239 -0.016820814403 -688.794226673532 -0.000064775294 -688.794239098894 -0.000012425361 -688.794245044429 -0.000005945536 -688.794245097433 -0.000000053004 -688.794245116331 -0.000000018898 -688.794245116465 -0.000000000134 -688.794245116535 -0.000000000070 -688.794245117 9 6.862950886480e+02 -2.853134162742e+03 8.586349937606e+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. PT2327.600S Tue Aug 1 13:22:53 2023 -19.17306 -19.15389 -19.15191 -19.13663 -19.13568 -19.12827 -19.12695 -19.12634 -19.11726 -1.07801 -1.04219 -1.03895 -1.02654 -1.02570 -1.01953 -1.00952 -1.00462 -0.99851 -0.57250 -0.56365 -0.55264 -0.55154 -0.54958 -0.54143 -0.53762 -0.53542 -0.53211 -0.52699 -0.44968 -0.44034 -0.43619 -0.41916 -0.41046 -0.40367 -0.39971 -0.39134 -0.38079 -0.35086 -0.34437 -0.33734 -0.33425 -0.33387 -0.33015 -0.32489 -0.31806 -0.00137 0.02231 0.03873 0.05096 0.06302 0.08065 0.08449 0.09481 0.10121 0.11100 0.11958 0.12735 0.13094 0.13556 0.13709 0.14470 0.14732 0.15748 0.15854 0.16230 0.17319 0.18275 0.19162 0.19543 0.19910 0.20737 0.20894 0.21545 0.22356 0.22879 0.23314 0.23771 0.24618 0.25080 0.25809 0.26131 0.26699 0.26960 0.27695 0.28351 0.28666 0.29048 0.29589 0.29643 0.30925 0.31535 0.32763 0.37751 0.41280 0.41778 0.42382 0.42773 0.44240 0.45430 0.46895 0.47213 0.48350 0.48742 0.48891 0.49465 0.51239 0.51645 0.52954 0.53604 0.54350 0.54785 0.55489 0.56159 0.56399 0.57152 0.57922 0.58737 0.59151 0.61394 0.61867 0.62248 0.63268 0.64198 0.66184 0.67051 0.67369 0.68341 0.70649 0.71121 0.72292 0.72980 0.74992 0.75992 0.77215 0.77374 0.77942 0.79955 0.80627 0.81831 0.83379 0.84356 0.84835 0.86342 0.87029 0.87609 0.88191 0.89378 0.89637 0.90520 0.90832 0.91553 0.91813 0.93172 0.93471 0.94169 0.95778 0.96783 0.97243 0.97652 0.98451 0.99217 1.00189 1.01021 1.01585 1.02738 1.03140 1.03684 1.04480 1.05417 1.06546 1.06662 1.07170 1.08014 1.08852 1.09391 1.10531 1.11253 1.11864 1.12772 1.13182 1.14397 1.14962 1.15607 1.17242 1.17562 1.18807 1.20015 1.20982 1.21405 1.22725 1.23067 1.24455 1.24702 1.25432 1.28721 1.30032 1.30751 1.32228 1.32900 1.34109 1.34885 1.35369 1.36579 1.38857 1.39239 1.40030 1.41694 1.43099 1.44126 1.46724 1.48004 1.49360 1.49944 1.51095 1.51590 1.53617 1.54277 1.54487 1.55645 1.56087 1.56307 1.58838 1.60273 1.61280 1.63527 1.63897 1.67280 1.68751 1.69580 1.70181 1.73040 1.74749 1.76481 1.77383 1.78613 1.80078 1.81793 1.87211 1.88250 1.91827 1.93328 1.99086 2.01806 2.04237 2.07201 2.11091 2.15018 2.18192 2.20682 2.22445 2.23361 2.24223 2.26600 2.28103 2.31683 2.36058 2.38624 2.69810 2.71532 2.73422 2.74183 2.75294 2.76411 2.78234 2.79230 2.80625 2.81042 2.82688 2.85166 2.86036 2.87668 2.89174 2.90221 2.97220 2.97757 2.99875 3.08993 3.12000 3.12858 3.14512 3.14961 3.15584 3.16443 3.18245 3.23525 3.24461 3.24609 3.25502 3.26451 3.27958 3.31438 3.31833 3.32534 3.32738 3.33969 3.35405 3.36640 3.37558 3.37752 3.39352 3.41235 3.42678 3.42874 3.43439 3.44237 3.44581 3.46229 3.46876 3.49079 3.49453 3.50146 3.51649 3.52717 3.54475 3.55472 3.56242 3.58205 3.59447 3.60680 3.63457 3.63862 3.71064 3.71423 3.79420 3.81870 3.86872 3.91221 3.95798 3.96436 3.98022 3.98896 3.99074 4.01352 4.02602 4.03357 4.04350 4.05914 4.06677 4.09710 4.10716 4.13196 4.14291 4.16859 4.18614 4.21398 4.22808 4.24372 4.25020 4.25613 4.27451 4.28529 4.31949 4.33105 4.35925 4.36880 4.38953 4.41258 4.42975 4.44774 4.55790 4.55991 4.62533 4.63425 4.64124 4.65162 4.73487 4.74502 4.74890 4.75135 4.76199 4.81103 4.84724 4.85675 4.86252 4.88378 4.88908 4.89255 4.91371 5.01952 5.03518 5.03970 5.07658 5.12588 5.14303 5.14503 5.15340 5.17251 5.18377 5.18839 5.21280 5.21492 5.21659 5.23706 5.24783 5.27486 5.28095 5.28568 5.28828 5.30078 5.31476 5.32314 5.33286 5.35056 5.36116 5.37088 5.38697 5.40351 5.40971 5.41740 5.42894 5.43230 5.43565 5.44709 5.45565 5.45925 5.46624 5.47410 5.50928 5.55012 5.55232 5.56427 5.56630 5.57098 5.57201 5.57359 5.57787 5.58892 5.59728 5.60566 5.61278 5.62814 5.64952 5.65402 5.66198 5.70017 5.70641 5.71444 5.72475 5.73466 5.75665 5.76140 5.78419 5.82328 5.88136 5.89682 5.90494 5.93122 5.94797 5.98962 6.71707 6.79458 6.93382 6.94017 6.96134 6.97353 6.97515 6.97868 6.98393 6.99615 6.99944 7.00721 7.01932 7.04530 7.06053 7.07579 7.10809 7.12056 7.17045 14.36357 14.36784 14.37892 14.38149 14.38430 14.38781 14.39345 14.40061 14.40326 14.41244 14.41604 14.41831 14.42397 14.42566 14.43404 14.43843 14.44596 14.44981 14.45220 14.45703 14.46160 14.46496 14.46923 14.48349 14.49456 14.50185 14.51893 14.64630 14.65486 14.66566 14.67210 14.68419 14.69146 14.70447 14.72061 14.83095 14.91320 15.04124 15.04551 15.05342 15.05405 15.05441 15.06456 15.06747 15.08594 49.97476 49.98354 50.00265 50.00927 50.02932 50.05455 50.05705 50.08025 50.10512 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 -0.604352 0.292641 0.292730 0.554597 0.439870 0.304174 -0.789949 0.291673 -0.852718 0.669860 0.485044 0.595645 -0.827673 0.407371 -0.598700 0.291320 -0.765839 0.491105 -0.925915 0.485751 0.449383 -0.770202 0.488820 0.303133 -0.887838 0.419490 0.465735 0.294843 1.00000 1.2542 -3.5236 -1.3103 3.9630 0.9130 -47.5266 -55.6228 -19.7508 11.5085 12.4591 34.9918 -13.4479 -21.5440 -19.7508 11.5085 12.4591 -96.2814 -6.0354 -16.6407 66.4961 -35.0967 7.3053 15.1714 -24.7652 -4.4796 11.4516 -504.4540 -654.5460 -524.6731 -238.9221 83.7896 -94.1397 53.3333 66.9765 72.2604 -311.1098 -239.2589 -210.2318 47.7804 24.0371 -16.1985 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ08 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF109 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7942451 RMSD=4.272e-09 Dipole=-0.4056537,-1.5050833,0.0344304 Quadrupole=18.1840229,-3.776922,-14.4071009,14.4887706,19.9398766,-2.745526 PG=C01 [X(H19O9)] 0 -2.4064913677 -2.0797286738 -0.7707291576 0 -3.2914104478 -2.2435272314 -0.417592212 0 -2.2454339405 -2.7944259843 -1.4014911205 0 2.2631290349 1.228733581 0.6800364441 0 1.1283808702 -1.725983134 0.0469385008 0 -0.4176746222 -2.4816527928 1.7387967782 0 -2.6216054963 1.86282798 0.6145965781 0 -2.5135356164 2.8108233988 0.4676462268 0 1.4214222134 1.7133207156 0.4383841553 0 0.6631960584 1.374581296 1.0836137913 0 -2.4355923659 1.4443067363 -0.2546354957 0 1.1629550196 1.3587123388 -0.4994331688 0 1.8821345434 -1.6004513011 -0.5663013204 0 2.5236114125 -1.0689136607 -0.0616281014 0 3.5873225187 0.2416576175 0.8638775154 0 4.3701080872 0.5739813886 0.4036913238 0 -0.3746106846 -1.7772455548 1.079904859 0 -1.123671703 -1.9392160333 0.4656777397 0 -0.4249813168 0.854450932 1.9063994156 0 -1.2452077601 1.2344885408 1.5089093613 0 -0.4527218743 -0.1052709749 1.6888155497 0 -1.9399054553 0.4774705179 -1.681994471 0 -2.167077963 -0.4484697954 -1.4435427058 0 -2.4208579098 0.6679005932 -2.4975048662 0 0.8163787742 0.6472638314 -1.7943262418 0 1.1476708869 -0.2403514374 -1.5257810738 0 -0.1641381924 0.5707749233 -1.8128396926 0 3.8695145729 0.0798058348 1.7742328601