Gaussian 16 GINC-DEPAZ05 LAMSABHI Optimization basicity/ CONF207 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:-3.6221,-1.9914,.1348;-3.5861,-2.8939,-.1981;-3.9203,-2.0891,1.0453;2.2957,.4445,1.0755;-2.6752,2.5877,-1.057;.1823,-2.1404,.9286;-1.0419,-1.13,.2238;-.8569,-.8013,-.6763;1.8987,1.3361,.721;.8885,1.3563,.9622;-1.9735,-1.4457,.2062;1.9642,1.3174,-.303;-1.7151,2.5238,-1.0316;-1.3969,3.3691,-1.364;2.8516,-.831,1.5569;2.1351,-1.519,1.5076;.9044,-2.6248,1.3851;1.1921,-3.2929,.7566;-.5649,1.342,1.2592;-.9832,1.8882,.5672;-.8137,.4228,1.0066;-.5227,.2999,-2.1415;-.8531,.0794,-3.0186;-1.023,1.094,-1.8596;1.9969,1.2416,-1.823;2.6183,.5434,-2.0565;1.1086,.8772,-2.044;3.0495,-.7355,2.4948; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228835/Gau-26727.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228835/" 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/ CONF207 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 4 4 5 6 6 7 7 7 8 9 9 10 12 13 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 11 9 15 13 7 17 8 11 21 22 10 12 19 25 14 20 24 16 28 17 18 20 21 23 24 27 26 27 0.9626 0.9631 1.7381 1.0384 1.4723 0.9626 1.7368 0.9821 0.9759 0.9838 1.7538 1.8631 1.0387 1.0263 1.4836 1.5222 0.9625 1.8697 1.7914 0.9946 0.9633 1.659 0.9613 0.9758 0.9852 0.9628 0.98 1.7332 0.9634 0.9852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 6 6 6 8 8 11 7 4 4 10 5 5 5 14 14 20 4 4 16 6 6 16 10 10 20 13 8 8 8 23 23 24 12 12 26 1 1 1 7 7 7 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 22 22 22 25 25 25 3 11 11 8 11 21 11 21 21 22 10 12 12 14 20 24 20 24 24 16 28 28 16 18 18 20 21 21 19 23 24 27 24 27 27 26 27 27 104.097 105.8478 106.6587 115.8886 119.2122 104.0184 105.7273 95.0972 114.5371 163.4145 108.0071 107.487 107.1027 105.2101 115.8234 115.2234 117.6734 114.4351 88.4367 108.1288 108.062 105.3515 104.5347 105.0076 106.8281 105.8187 101.8308 103.4294 164.6835 121.2988 99.2744 108.752 105.8098 116.7737 101.209 106.9768 102.8862 105.015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 7 9 1 9 15 7 13 22 9 7 9 1 9 15 7 13 22 4 6 10 11 12 16 21 24 27 4 6 10 11 12 16 21 24 27 15 17 19 7 25 17 19 22 25 15 17 19 7 25 17 19 22 25 1 4 6 5 1 5 4 1 10 1 4 6 5 1 5 4 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.4676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.8189 178.2435 179.2141 176.9929 177.7184 173.0567 179.189 169.9252 179.1861 176.3357 181.8207 181.1564 180.3048 179.4004 168.4427 192.3902 181.0588 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 2 2 2 3 3 3 8 8 11 11 21 21 6 6 8 8 11 11 10 10 12 12 6 11 21 7 7 7 4 4 12 12 4 4 10 10 5 14 24 5 5 5 14 14 14 20 20 20 4 4 28 28 10 21 8 8 23 23 24 24 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 7 7 7 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 8 8 8 22 22 22 19 19 19 19 25 25 25 25 20 20 20 22 22 22 22 22 22 22 22 22 17 17 17 17 20 20 25 25 25 25 25 25 6 8 21 6 8 21 16 18 16 18 16 18 10 20 10 20 10 20 16 28 16 28 22 22 22 23 24 27 20 21 20 21 26 27 26 27 19 19 19 8 23 27 8 23 27 8 23 27 6 18 6 18 13 13 12 26 12 26 12 26 -47.2109 85.0542 -172.0515 63.4155 -164.3193 -61.425 64.0699 -48.1668 -165.7385 82.0247 -37.7111 -149.9478 49.1449 156.314 -67.8604 39.3087 -176.0526 -68.8834 31.6616 -81.9818 -83.3222 163.0345 -117.3803 108.1721 -9.1031 -145.1369 -30.1537 75.1207 -151.3034 -43.875 -36.539 70.8893 -17.2189 92.6891 -132.1985 -22.2905 105.4366 -128.9094 -11.976 -79.6178 47.691 170.8452 154.6801 -78.0111 45.1431 36.7111 164.0199 -72.8258 6.4245 117.0983 121.5816 -127.7445 77.7683 -28.8942 -33.873 76.5603 -176.8426 -66.4092 68.6649 179.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 603.7626072136 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= 1.80D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 33 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00101 0.00126 0.00216 0.00252 0.00374 0.00444 0.00486 0.00641 0.00842 0.00971 0.01082 0.01165 0.01174 0.01493 0.01680 0.01902 0.02207 0.02353 0.02642 0.02806 0.03143 0.03445 0.03692 0.03870 0.04124 0.04412 0.04622 0.04804 0.05004 0.05118 0.05385 0.05625 0.05785 0.05841 0.06150 0.06362 0.06448 0.06901 0.07215 0.07335 0.07511 0.07773 0.07849 0.08088 0.08579 0.08794 0.08868 0.09510 0.09864 0.10164 0.10509 0.11018 0.11097 0.11519 0.13868 0.15055 0.15877 0.16134 0.36657 0.39834 0.42065 0.44875 0.47564 0.48493 0.49358 0.49471 0.50051 0.50517 0.52393 0.54765 0.54787 0.54855 0.54885 0.54934 0.54992 0.55147 0.58102 -1.91299974e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 1.82559 1.82580 3.37619 1.94014 2.89483 1.82640 3.30288 1.86245 1.85114 1.85562 3.36339 3.46276 1.95494 1.92906 2.86125 2.94930 1.82646 3.47145 3.41490 1.87385 1.82533 3.23428 1.82370 1.85111 1.86247 1.82441 1.85515 3.32543 1.82536 1.86347 1.82711 1.93035 1.92423 2.05986 2.03779 1.82706 1.86031 1.64036 2.00371 2.85940 1.88003 1.87695 1.86292 1.84083 2.02421 2.01466 2.04442 2.01871 1.51814 1.84786 1.93574 1.84887 1.88439 1.84143 1.94432 1.84436 1.77899 1.81207 2.93159 2.11680 1.78362 1.81826 1.85299 2.04656 1.80421 1.92234 1.82167 1.84581 3.11311 3.06576 3.09706 3.13364 3.08784 3.06780 3.02466 3.09428 2.96886 3.09878 3.05523 3.17272 3.11347 3.10498 3.11218 2.93400 3.35583 3.19902 -0.75645 1.60215 -2.89159 1.25493 -2.66965 -0.88021 1.29611 -0.79425 -2.69461 1.49821 -0.48092 -2.57128 0.77600 2.64490 -1.30114 0.56775 3.08300 -1.33129 0.74429 -1.25440 -1.24368 3.04083 -1.73027 2.21971 0.17143 -2.83374 -0.77969 1.09440 -2.75955 -0.87822 -0.76406 1.11727 -0.24007 1.72889 -2.24268 -0.27373 2.02316 -2.06657 -0.01741 -1.43281 0.81749 3.00677 2.62498 -1.40790 0.78137 0.58637 2.83668 -1.25724 -0.07948 1.92031 1.96924 -2.31415 1.23030 -0.63485 -0.72535 1.28735 3.13622 -1.13426 1.11032 3.12302 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00014 0.00004 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00000 -0.00000 0.00000 0.00001 0.00004 -0.00001 0.00016 -0.00009 -0.00004 -0.00002 -0.00004 0.00008 -0.00000 -0.00001 0.00001 0.00001 0.00008 0.00008 -0.00008 -0.00011 0.00001 0.00002 -0.00001 -0.00001 0.00006 0.00000 0.00003 -0.00001 0.00001 -0.00000 0.00008 -0.00002 -0.00002 -0.00005 -0.00000 0.00007 0.00003 -0.00006 -0.00004 -0.00002 -0.00009 -0.00004 0.00002 -0.00003 -0.00000 0.00001 0.00006 -0.00003 0.00006 0.00001 -0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00006 0.00004 -0.00002 -0.00002 0.00008 0.00001 0.00002 0.00012 0.00005 -0.00012 -0.00018 -0.00000 -0.00007 -0.00002 -0.00008 0.00003 0.00002 0.00007 0.00006 0.00015 0.00014 -0.00003 -0.00001 -0.00001 0.00001 -0.00010 -0.00028 -0.00022 0.00020 0.00017 0.00018 -0.00001 -0.00001 -0.00002 -0.00002 0.00021 0.00014 0.00022 0.00014 0.00017 0.00020 0.00006 -0.00012 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0.00014 0.00025 0.00016 0.00003 -0.00006 0.00003 -0.00005 0.00007 0.00002 -0.00000 -0.00005 0.00025 0.00029 0.00031 -0.00028 -0.00030 -0.00022 -0.00011 -0.00012 -0.00002 -0.00003 -0.00009 -0.00004 -0.00011 -0.00006 0.00038 0.00034 0.00042 -0.00004 -0.00011 -0.00019 -0.00007 -0.00015 -0.00023 -0.00004 -0.00011 -0.00019 -0.00009 -0.00027 0.00011 -0.00007 -0.00038 -0.00039 0.00001 -0.00000 0.00008 0.00006 0.00008 0.00007 -0.00000 -0.00000 0.00016 0.00003 -0.00015 -0.00000 0.00021 -0.00002 0.00001 -0.00000 -0.00006 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00021 0.00008 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00018 0.00003 -0.00012 -0.00009 0.00007 -0.00007 -0.00004 -0.00004 0.00008 0.00005 0.00002 0.00007 0.00003 -0.00012 -0.00006 0.00006 0.00005 0.00014 -0.00003 -0.00013 -0.00002 -0.00005 -0.00009 0.00004 -0.00000 0.00005 -0.00013 0.00003 0.00010 0.00001 -0.00002 0.00004 -0.00007 0.00002 -0.00002 -0.00010 -0.00002 -0.00005 -0.00020 0.00002 0.00012 -0.00000 -0.00001 -0.00012 0.00006 0.00010 -0.00004 0.00005 0.00001 -0.00004 -0.00006 0.00014 -0.00006 0.00003 0.00025 0.00018 0.00006 0.00028 0.00021 -0.00007 0.00011 0.00001 0.00020 -0.00013 0.00005 0.00028 0.00018 0.00009 -0.00000 0.00018 0.00008 0.00004 0.00001 -0.00002 -0.00005 0.00014 0.00002 0.00009 -0.00008 -0.00012 -0.00004 -0.00012 -0.00013 -0.00003 -0.00005 0.00013 0.00009 0.00011 0.00008 0.00056 0.00054 0.00048 -0.00016 -0.00028 -0.00025 -0.00019 -0.00031 -0.00028 -0.00005 -0.00018 -0.00015 -0.00008 -0.00021 0.00012 -0.00001 -0.00046 -0.00046 -0.00006 -0.00017 0.00005 -0.00007 -0.00000 -0.00012 1.82558 1.82580 3.37635 1.94017 2.89468 1.82639 3.30310 1.86243 1.85115 1.85561 3.36334 3.46277 1.95493 1.92906 2.86128 2.94929 1.82646 3.47124 3.41498 1.87385 1.82533 3.23432 1.82370 1.85112 1.86247 1.82441 1.85515 3.32536 1.82536 1.86347 1.82711 1.93031 1.92424 2.06004 2.03782 1.82694 1.86022 1.64042 2.00364 2.85936 1.87999 1.87703 1.86296 1.84085 2.02429 2.01469 2.04430 2.01865 1.51820 1.84791 1.93588 1.84885 1.88425 1.84140 1.94427 1.84427 1.77902 1.81207 2.93164 2.11667 1.78364 1.81836 1.85300 2.04654 1.80425 1.92227 1.82169 1.84580 3.11301 3.06574 3.09701 3.13344 3.08785 3.06792 3.02466 3.09426 2.96874 3.09884 3.05534 3.17268 3.11352 3.10499 3.11214 2.93394 3.35597 3.19896 -0.75642 1.60241 -2.89141 1.25499 -2.66937 -0.88000 1.29604 -0.79414 -2.69460 1.49840 -0.48105 -2.57123 0.77628 2.64508 -1.30105 0.56775 3.08318 -1.33121 0.74433 -1.25439 -1.24369 3.04078 -1.73013 2.21973 0.17152 -2.83382 -0.77981 1.09436 -2.75967 -0.87836 -0.76409 1.11722 -0.23994 1.72898 -2.24257 -0.27365 2.02372 -2.06603 -0.01693 -1.43297 0.81721 3.00651 2.62479 -1.40821 0.78109 0.58632 2.83650 -1.25739 -0.07956 1.92010 1.96936 -2.31417 1.22984 -0.63531 -0.72540 1.28718 3.13627 -1.13433 1.11031 3.12290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000792 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.265131e-09 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 4 4 5 6 6 7 7 7 8 9 9 10 12 13 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 11 9 15 13 7 17 8 11 21 22 10 12 19 25 14 20 24 16 28 17 18 20 21 23 24 27 26 27 0.9661 0.9662 1.7866 1.0267 1.5319 0.9665 1.7478 0.9856 0.9796 0.9819 1.7798 1.8324 1.0345 1.0208 1.5141 1.5607 0.9665 1.837 1.8071 0.9916 0.9659 1.7115 0.9651 0.9796 0.9856 0.9654 0.9817 1.7597 0.9659 0.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 6 6 6 8 8 11 7 4 4 10 5 5 5 14 14 20 4 4 16 6 6 16 10 10 20 13 8 8 8 23 23 24 12 12 26 1 1 1 7 7 7 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 22 22 22 25 25 25 3 11 11 8 11 21 11 21 21 22 10 12 12 14 20 24 20 24 24 16 28 28 16 18 18 20 21 21 19 23 24 27 24 27 27 26 27 27 104.6858 110.601 110.2501 118.0215 116.7566 104.6826 106.5877 93.9855 114.8042 163.8318 107.7178 107.5413 106.7372 105.4718 115.9788 115.4313 117.1369 115.6638 86.9832 105.8748 110.9097 105.9327 107.9673 105.5061 111.4014 105.6739 101.9284 103.8242 167.9675 121.2839 102.1937 104.1786 106.1683 117.2594 103.3736 110.142 104.3739 105.7573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 7 9 1 9 15 7 13 22 9 7 9 1 9 15 7 13 4 6 10 11 12 16 21 24 27 4 6 10 11 12 16 21 24 15 17 19 7 25 17 19 22 25 15 17 19 7 25 17 19 22 1 4 6 5 1 5 4 1 10 1 4 6 5 1 5 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.3678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.655 177.4483 179.5444 176.92 175.7717 173.3004 177.289 170.1031 177.547 175.0519 181.7834 178.3889 177.9022 178.3147 168.106 192.2751 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 2 2 2 3 3 3 8 8 11 11 21 21 6 6 8 8 11 11 10 10 12 12 6 11 21 7 7 7 4 4 12 12 4 4 10 10 5 14 24 5 5 5 14 14 14 20 20 20 4 4 28 28 10 21 8 8 23 23 24 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 7 7 7 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 8 8 8 22 22 22 19 19 19 19 25 25 25 25 20 20 20 22 22 22 22 22 22 22 22 22 17 17 17 17 20 20 25 25 25 25 25 6 8 21 6 8 21 16 18 16 18 16 18 10 20 10 20 10 20 16 28 16 28 22 22 22 23 24 27 20 21 20 21 26 27 26 27 19 19 19 8 23 27 8 23 27 8 23 27 6 18 6 18 13 13 12 26 12 26 12 -43.3415 91.7965 -165.6758 71.9021 -152.9599 -50.4323 74.2618 -45.5073 -154.39 85.8409 -27.5546 -147.3237 44.4616 151.5416 -74.5501 32.5299 176.6426 -76.2774 42.6444 -71.8716 -71.2574 174.2266 -99.1374 127.1802 9.8221 -162.3611 -44.673 62.7046 -158.1106 -50.3185 -43.7772 64.0148 -13.7548 99.058 -128.4963 -15.6835 115.9184 -118.4055 -0.9974 -82.0939 46.839 172.275 150.4003 -80.6668 44.7692 33.5967 162.5296 -72.0344 -4.5537 110.0256 112.8294 -132.5913 70.491 -36.3742 -41.5594 73.7599 179.6923 -64.9885 63.6164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0247424665 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:-3.6221,-1.9914,.1348;-3.5861,-2.8939,-.1982;-3.9203,-2.0891,1.0453;2.2957,.4445,1.0755;-2.6752,2.5876,-1.057;.1823,-2.1404,.9286;-1.0419,-1.13,.2238;-.8569,-.8013,-.6763;1.8987,1.3361,.721;.8886,1.3563,.9622;-1.9735,-1.4457,.2062;1.9642,1.3174,-.303;-1.7151,2.5238,-1.0316;-1.3969,3.3691,-1.364;2.8516,-.831,1.5569;2.1351,-1.519,1.5076;.9044,-2.6248,1.3851;1.1921,-3.2929,.7566;-.5649,1.342,1.2592;-.9832,1.8882,.5672;-.8137,.4228,1.0066;-.5227,.2999,-2.1415;-.8531,.0794,-3.0186;-1.023,1.094,-1.8596;1.9969,1.2416,-1.823;2.6183,.5434,-2.0565;1.1086,.8772,-2.044;3.0495,-.7355,2.4948; 0.000000 0.962615 0.000000 0.963065 1.518459 0.000000 6.468288 6.882004 6.712519 0.000000 4.825474 5.622719 5.276547 5.818085 0.000000 3.889245 4.004796 4.104608 3.342056 5.870495 0.000000 2.721690 3.124485 3.143240 3.787294 4.257804 1.736803 0.000000 3.117760 3.472139 3.742497 3.815689 3.864738 2.334271 0.975857 0.000000 6.472709 6.987215 6.760030 1.038397 5.064410 3.882700 3.869898 3.756955 0.000000 5.677843 6.279556 5.916273 1.680508 4.277135 3.567422 3.233151 3.222800 1.038731 0.000000 1.738055 2.204822 2.215405 4.749136 4.284374 2.377443 0.983820 1.562265 4.795594 4.076017 0.000000 6.507449 6.967896 6.931748 1.664931 4.868896 4.080207 3.911986 3.547818 1.026288 1.661096 4.837292 0.000000 5.038287 5.791936 5.518592 4.984918 0.962552 5.403441 3.921614 3.452384 4.188284 3.480997 4.165990 3.939990 0.000000 5.994505 6.736309 6.478024 5.304678 1.529404 6.172941 4.784272 4.261152 4.397877 3.832253 5.097127 4.078284 0.962514 0.000000 6.728858 6.984203 6.906698 1.472282 7.004616 3.038755 4.126203 4.329057 2.510592 2.998518 5.048130 2.976913 6.229692 6.649965 0.000000 5.937456 6.126329 6.099698 2.016937 6.825060 2.129464 3.448617 3.773177 2.970995 3.181003 4.310438 3.369420 6.133206 6.679507 0.994576 0.000000 4.738552 4.769026 4.866221 3.384113 6.778465 0.982066 2.715028 3.267537 4.137514 4.003527 3.326062 4.417459 6.261826 6.984375 2.653078 1.659029 0.000000 5.025654 4.888947 5.260138 3.909952 7.268179 1.541912 3.154834 3.529840 4.682821 4.663612 3.706262 4.793097 6.744143 7.455410 3.074950 2.144739 0.961308 0.000000 4.660753 5.403185 4.803811 3.003727 3.371889 3.577009 2.722198 2.902620 2.521747 1.483601 3.296095 2.972816 2.822616 3.417979 4.059941 3.941782 4.232114 4.982216 0.000000 4.712003 5.498183 4.967324 3.618501 2.447506 4.209395 3.038267 2.965803 2.938317 1.985548 3.496600 3.125741 1.869726 2.468587 4.804050 4.713562 4.959817 5.622471 0.975755 0.000000 3.804676 4.487525 3.995201 3.110232 3.522824 2.751023 1.753832 2.081428 2.876300 1.941945 2.340285 3.198796 3.062831 3.826357 3.912690 3.566134 3.518977 4.229925 0.985247 1.539271 0.000000 4.476376 4.833325 5.235115 4.279380 3.323136 3.984669 2.812217 1.863132 3.889880 3.569393 3.265491 3.255786 2.756700 3.284689 5.132501 4.867111 4.798710 4.924214 3.557054 3.173674 3.163922 0.000000 4.679716 4.925908 5.534021 5.177771 3.668704 4.645418 3.465717 2.502436 4.810046 4.528846 3.739041 4.104166 3.265935 3.722376 5.957186 5.654301 5.458407 5.459619 4.469550 4.018351 4.040022 0.962840 0.000000 4.500341 5.023272 5.192782 4.477725 2.367499 4.437144 3.047444 2.240556 3.905713 3.418393 3.408959 3.375829 1.791355 2.358359 5.512717 5.304708 5.298372 5.567427 3.162022 2.553836 2.951202 0.979965 1.549684 0.000000 6.771955 7.135317 7.371180 3.020879 4.922134 4.722503 4.364424 3.692312 2.547657 2.999813 5.206116 1.522223 4.006181 4.031766 4.055796 4.328223 5.141497 5.278651 4.009138 3.874584 4.071484 2.708689 3.301955 3.023749 0.000000 7.083105 7.332338 7.700960 3.150121 5.761894 4.695499 4.625703 3.973765 2.976750 3.572881 5.491929 2.025278 4.873499 4.958472 3.872966 4.146142 4.981971 4.966404 4.665297 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3.87221 3.88784 3.89157 3.90249 3.90714 3.91995 3.93317 3.94760 3.95565 3.96032 4.95693 4.97517 4.98195 4.99256 4.99793 5.01096 5.05385 5.09992 5.17436 5.36592 5.37711 5.39005 5.40015 5.41402 5.45174 5.46508 5.52330 5.59487 5.61448 5.65393 5.66163 5.66349 5.67039 5.69919 5.73678 5.77808 5.81579 49.85934 49.86797 49.86886 49.88566 49.90284 49.91897 49.93223 49.94685 49.97813 1-A. -6.2808 -2.0902 3.9335 7.7000 -31.8927 -27.5342 -47.6130 5.0769 -0.2845 3.4535 3.7872 8.1458 -11.9330 5.0769 -0.2845 3.4535 -62.2850 -47.4007 47.1105 -87.1751 46.8362 -8.9090 -6.8678 1.7599 -5.2337 -15.0203 -1275.5900 -966.3145 -398.5560 -105.3676 -19.5316 73.3504 141.8510 -0.9568 -28.2181 -188.7793 -215.0655 -195.3432 -32.5019 4.1626 24.3415 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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4.702992 4.776313 4.912500 3.393659 6.884120 0.985567 2.729237 3.319317 4.094281 4.000680 3.300331 4.223719 6.308076 6.981793 2.701129 1.711506 0.000000 5.041062 4.961839 5.370816 3.940597 7.378706 1.552815 3.185059 3.596264 4.633727 4.656281 3.710374 4.582392 6.789702 7.448429 3.184993 2.250778 0.965059 0.000000 4.713988 5.502189 4.813882 3.014492 3.363016 3.614133 2.748174 2.914226 2.547721 1.514110 3.328312 2.985492 2.802507 3.379306 4.103356 3.998204 4.275375 5.022939 0.000000 4.840689 5.670910 5.042240 3.642284 2.421602 4.236245 3.069190 2.960433 2.965256 2.013323 3.564141 3.164931 1.837014 2.434845 4.874303 4.784960 4.990451 5.646911 0.979565 0.000000 3.849361 4.584170 4.017445 3.145484 3.574951 2.792776 1.779831 2.090391 2.898192 1.969966 2.366097 3.175906 3.089144 3.832185 3.985071 3.647816 3.564758 4.279221 0.985578 1.546700 0.000000 4.639427 5.101512 5.360472 4.455968 3.342730 3.945784 2.786634 1.832416 3.977756 3.618802 3.293307 3.338479 2.774084 3.321272 5.406888 5.065331 4.774943 4.903249 3.533230 3.129442 3.134573 0.000000 4.880845 5.245298 5.697306 5.365827 3.692572 4.617488 3.450647 2.475298 4.899669 4.579369 3.782212 4.190307 3.289336 3.774931 6.257101 5.874309 5.444527 5.450049 4.447957 3.974736 4.017829 0.965435 0.000000 4.758202 5.368578 5.389243 4.598484 2.387400 4.441915 3.083325 2.254197 3.955845 3.445705 3.520231 3.441713 1.807086 2.390101 5.726981 5.470876 5.306603 5.577127 3.138639 2.508139 2.943721 0.981705 1.556806 0.000000 6.804278 7.232431 7.373731 3.066012 5.009281 4.436429 4.221405 3.610059 2.580214 3.010531 5.111779 1.560702 4.092437 4.136692 4.130331 4.250147 4.833212 4.920540 4.017157 3.913564 4.017756 2.735406 3.333177 3.070323 0.000000 7.069064 7.382735 7.669832 3.263962 5.859352 4.378212 4.470118 3.901185 3.063691 3.618800 5.366978 2.099303 4.969502 5.071338 4.005321 4.083582 4.634529 4.552737 4.687515 4.702447 4.557353 3.208800 3.691760 3.755841 0.965941 0.000000 6.007955 6.435564 6.637531 3.457584 4.357878 4.093865 3.581336 2.834454 2.961856 3.072415 4.391054 2.042623 3.511222 3.710959 4.492242 4.412040 4.658611 4.741340 3.727017 3.513580 3.578247 1.759742 2.363267 2.204450 0.986103 1.556527 0.000000 7.115100 7.466764 7.128641 2.082267 7.572968 3.625388 4.768660 5.226310 3.053909 3.416679 5.562701 3.709303 6.820082 7.185833 0.965922 1.562731 3.135306 3.742364 4.351326 5.211675 4.316871 6.164038 7.047446 6.397543 4.980003 4.927274 5.336575 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:-3.7327,1.9449,-.0655;-3.9268,2.6247,.5929;-3.8342,2.3916,-.9161;2.5383,.1877,-.6942;-2.3524,-3.0192,-1.0738;.1063,2.2158,.4648;-1.1378,1.0174,.1989;-1.1659,.2425,.7976;2.1812,-.768,-.8093;1.2446,-.704,-1.2438;-2.0598,1.3466,.1231;2.0464,-1.1605,.1234;-1.437,-2.8633,-.806;-.9968,-3.7204,-.8815;3.0335,1.6171,-.4534;2.252,2.1204,-.1082;.8425,2.8695,.5095;.9396,3.0852,1.4451;-.155,-.5817,-1.8085;-.6049,-1.4226,-1.585;-.5646,.0742,-1.1974;-.9727,-1.4291,1.5227;-1.5063,-1.714,2.2752;-1.2247,-2.0108,.7731;1.7416,-1.7689,1.5279;2.1537,-1.234,2.2186;.7693,-1.6491,1.6408;3.2763,2.0427,-1.2858; 0.6842668 0.6018084 0.4169093 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.94D-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 -2.47107005e+00 -8.22361812e-01 1.54756057e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.000124649 0.002104692 -0.000811686 -0.000189012 -0.003569057 -0.002090025 -0.001594162 0.000640236 0.003297427 -0.001408993 0.002480016 -0.000662799 -0.003988137 0.000050777 0.000087042 -0.003176446 0.001919903 -0.001348565 0.000923194 -0.000656609 0.001396978 0.000356352 0.001422276 -0.002320728 0.000503470 0.000901594 -0.000348633 0.002258316 0.000308639 -0.000621212 -0.000139743 -0.000218329 -0.000024020 0.000020265 -0.000280524 0.002679680 0.002062448 -0.003025119 0.001594259 0.001872970 0.003356146 -0.001255100 0.001842973 -0.001094241 -0.000120696 -0.000293614 -0.000600392 -0.000163192 0.000705160 0.000201033 0.002871323 0.001222245 -0.003592897 -0.002255622 -0.001167442 0.000451556 0.002451953 -0.001229243 0.001466510 -0.001858352 -0.000554148 -0.001601644 -0.000233378 0.001051118 -0.001063855 0.001474275 -0.000685904 -0.001045164 -0.002563896 -0.001030495 0.001758880 0.001165324 0.000510480 0.001877509 -0.001309039 0.002542473 -0.001543077 -0.001283781 -0.002044617 -0.000726279 -0.000471790 0.001505844 0.000077419 0.002724252 0.003988137 0.001665369 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.767236979800 -688.767237309428 -0.000000329628 -688.767237310221 -0.000000000794 -688.767237312952 -0.000000002730 -688.767237313049 -0.000000000097 -688.767237313 5 6.863516502369e+02 -2.812087786519e+03 8.382784753106e+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) PT25430.700S Tue Aug 1 12:46:52 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 -0.647208 0.327542 0.326535 0.531922 0.332089 0.442995 -0.852649 0.374887 -0.727815 0.502597 0.498243 0.493023 -0.648784 0.329610 -0.769304 0.468536 -0.758791 0.324028 -0.725831 0.382664 0.383891 -0.722680 0.352034 0.418259 -0.708521 0.324135 0.415464 0.333127 1.00000 -19.17194 -19.14971 -19.14056 -19.13793 -19.13708 -19.13529 -19.12846 -19.12631 -19.12419 -1.07699 -1.04017 -1.03066 -1.02944 -1.02599 -1.02101 -1.01554 -1.00938 -1.00109 -0.57226 -0.56834 -0.55247 -0.55024 -0.54325 -0.54178 -0.54123 -0.54071 -0.53614 -0.52998 -0.44377 -0.44202 -0.42845 -0.42394 -0.41068 -0.40269 -0.39883 -0.39234 -0.37938 -0.34388 -0.33934 -0.33762 -0.33624 -0.33428 -0.33205 -0.32762 -0.32406 -0.00068 0.02829 0.03143 0.04955 0.06183 0.07369 0.08102 0.09540 0.10423 0.11424 0.11739 0.12415 0.12492 0.13292 0.13805 0.14044 0.14543 0.15755 0.16277 0.16509 0.16867 0.17702 0.18570 0.19068 0.19459 0.20241 0.20524 0.21727 0.22056 0.22873 0.23092 0.23420 0.24432 0.25427 0.25763 0.26726 0.26814 0.27105 0.27652 0.28124 0.28443 0.29425 0.29834 0.30424 0.31065 0.31672 0.33144 0.34207 0.36553 0.38568 0.40417 0.42574 0.43992 0.46496 0.47363 0.48627 0.48851 0.49832 0.51148 0.51802 0.53275 0.54170 0.54987 0.56096 0.57061 0.59069 0.59942 0.61920 0.63169 0.63971 0.65841 0.66863 0.67676 0.70216 0.90936 0.91267 0.93774 0.94085 0.94788 0.95524 0.96844 0.97645 0.99085 0.99908 1.01152 1.02104 1.02716 1.04482 1.04813 1.05027 1.06220 1.06574 1.07586 1.08667 1.08840 1.09306 1.10168 1.11095 1.13431 1.13605 1.14696 1.18276 1.19292 1.24212 1.25520 1.26425 1.26960 1.27762 1.28918 1.29629 1.30749 1.31723 1.32829 1.33427 1.34383 1.35299 1.37318 1.39190 1.40320 1.40960 1.41660 1.44370 1.45813 1.47614 1.48665 1.53067 1.55506 1.55998 1.56374 1.57909 1.59776 1.60478 1.61370 1.62084 1.62943 1.65018 1.67428 1.68961 1.70690 1.72087 1.74179 1.75785 1.77973 1.82089 1.82528 1.83798 1.87733 1.96910 1.97296 2.00700 2.01299 2.03001 2.03780 2.08673 2.10202 2.19728 2.22176 2.23397 2.25285 2.27668 2.28546 2.29188 2.32596 2.36222 2.40059 2.40617 2.47356 2.54918 2.55937 2.56103 2.56231 2.57138 2.57780 2.60218 2.62791 2.68606 2.70528 2.71677 2.74270 2.75780 2.77247 2.79104 2.79519 2.85065 2.85786 2.88408 3.07391 3.08913 3.09136 3.10161 3.10574 3.11003 3.11820 3.12442 3.13279 3.13379 3.13929 3.15665 3.16161 3.17760 3.19284 3.19623 3.27552 3.28346 3.28844 3.29259 3.30003 3.30808 3.31501 3.32121 3.34092 3.34599 3.50602 3.65343 3.66232 3.66888 3.68375 3.70499 3.72162 3.73419 3.75554 3.85996 3.86702 3.88308 3.89426 3.89728 3.90981 3.92015 3.93618 3.95088 3.95197 4.95847 4.96779 4.97788 4.98632 5.00013 5.00756 5.04392 5.09271 5.15931 5.36840 5.37351 5.37724 5.38998 5.39943 5.43733 5.45964 5.50942 5.59015 5.60272 5.64650 5.64778 5.65548 5.65981 5.70382 5.72359 5.73445 5.75735 49.85519 49.85839 49.86325 49.87899 49.89694 49.91259 49.92523 49.93615 49.97192 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 -0.652604 0.328653 0.325642 0.531573 0.334897 0.430784 -0.859336 0.391148 -0.703981 0.508095 0.493515 0.490487 -0.653013 0.330295 -0.758025 0.449334 -0.748501 0.321925 -0.735881 0.396472 0.376505 -0.720054 0.352249 0.410881 -0.713515 0.326208 0.414450 0.331798 1.00000 -2.41674467e+00 -9.94501573e-01 1.25587937e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1428 -2.5278 3.1921 7.3697 -34.3271 -24.4238 -45.3513 4.7726 0.1350 2.7510 0.3736 10.2769 -10.6505 4.7726 0.1350 2.7510 -69.8159 -53.4343 45.1299 -95.4600 43.9149 -13.2155 -2.7464 6.6021 -15.2485 -10.3085 -1348.7128 -909.4777 -410.1870 -120.6688 -8.1579 40.9152 133.5238 -0.0219 -29.6392 -174.5360 -205.3859 -194.2266 -38.2770 6.1037 39.3727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7672373 7.182E-9 6.659E-6 0.0046778,4.761087,-4.7657647,-2.6422502,3.6206706,-5.8806068 C01 [X(H19O9)] -2.0586575 -0.0743777 -2.0404211 -0.000001323 -0.000000170 -0.000007017 0.000003510 -0.000005346 -0.000007201 0.000000887 -0.000005754 -0.000004910 -0.000005589 -0.000009332 0.000007744 -0.000004907 0.000003312 0.000000626 0.000004020 0.000001570 0.000001802 -0.000000247 -0.000003648 -0.000016065 0.000003517 -0.000001908 -0.000008742 0.000009839 0.000000573 -0.000013697 -0.000008534 0.000002509 0.000001255 0.000001571 -0.000001108 0.000004464 0.000000494 0.000008047 0.000010759 0.000000127 -0.000003812 0.000004454 0.000002155 0.000004712 0.000006021 0.000006786 0.000013394 0.000006758 -0.000012900 -0.000005412 -0.000008300 0.000002330 -0.000004845 0.000003474 0.000003953 -0.000000613 -0.000008286 0.000015214 -0.000007549 0.000008116 -0.000018299 -0.000004306 -0.000001088 -0.000004729 0.000001714 0.000003541 0.000009746 0.000013672 0.000009203 0.000000863 -0.000001453 -0.000000374 -0.000001417 0.000002412 0.000001837 -0.000007038 0.000002306 0.000011234 0.000004459 0.000006064 0.000002328 -0.000006011 0.000002538 -0.000010677 0.000001521 -0.000007565 0.000002741 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:-3.6067,-2.1722,.2739;-3.621,-3.1038,.0185;-3.9029,-2.1658,1.1935;2.2859,.5202,1.1885;-2.6149,2.8045,-1.0723;.2507,-2.1297,.7331;-1.045,-1.1358,.1101;-.9425,-.755,-.7866;1.8921,1.3542,.7376;.8794,1.3772,.9477;-1.9508,-1.5125,.1529;1.9801,1.2288,-.2717;-1.6588,2.6678,-1.0364;-1.2678,3.5078,-1.3115;2.8539,-.7656,1.7974;2.1902,-1.4754,1.6;.9889,-2.6158,1.1691;1.3149,-3.2376,.5071;-.6127,1.3481,1.2036;-1.0119,1.9076,.5057;-.8479,.4301,.9328;-.613,.3732,-2.1924;-.9533,.1856,-3.0762;-1.0515,1.2016,-1.9007;2.0135,1.0409,-1.8206;2.5921,.3033,-2.0538;1.1005,.7484,-2.0515;2.8956,-.702,2.7603; Gaussian 16 GINC-DEPAZ05 LAMSABHI Optimization basicity/ CONF207 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:-3.6067,-2.1722,.2739;-3.621,-3.1038,.0185;-3.9029,-2.1658,1.1935;2.2859,.5202,1.1885;-2.6149,2.8045,-1.0723;.2507,-2.1297,.7331;-1.045,-1.1358,.1101;-.9425,-.755,-.7866;1.8921,1.3542,.7376;.8794,1.3772,.9477;-1.9508,-1.5125,.1529;1.9801,1.2288,-.2717;-1.6588,2.6678,-1.0364;-1.2678,3.5078,-1.3115;2.8539,-.7656,1.7974;2.1902,-1.4754,1.6;.9889,-2.6158,1.1691;1.3149,-3.2376,.5071;-.6127,1.3481,1.2036;-1.0119,1.9076,.5057;-.8479,.4301,.9328;-.613,.3732,-2.1924;-.9533,.1856,-3.0762;-1.0515,1.2016,-1.9007;2.0135,1.0409,-1.8207;2.5921,.3033,-2.0538;1.1005,.7484,-2.0515;2.8956,-.702,2.7603; Optimization basicity/ CONF207 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/CONF207/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 4 4 5 6 6 7 7 7 8 9 9 10 12 13 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 11 9 15 13 7 17 8 11 21 22 10 12 19 25 14 20 24 16 28 17 18 20 21 23 24 27 26 27 0.9661 0.9662 1.7866 1.0267 1.5319 0.9665 1.7478 0.9856 0.9796 0.9819 1.7798 1.8324 1.0345 1.0208 1.5141 1.5607 0.9665 1.837 1.8071 0.9916 0.9659 1.7115 0.9651 0.9796 0.9856 0.9654 0.9817 1.7597 0.9659 0.9861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 6 6 6 8 8 11 7 4 4 10 5 5 5 14 14 20 4 4 16 6 6 16 10 10 20 13 8 8 8 23 23 24 12 12 26 1 1 1 7 7 7 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 22 22 22 25 25 25 3 11 11 8 11 21 11 21 21 22 10 12 12 14 20 24 20 24 24 16 28 28 16 18 18 20 21 21 19 23 24 27 24 27 27 26 27 27 104.6858 110.601 110.2501 118.0215 116.7566 104.6826 106.5877 93.9855 114.8042 163.8318 107.7178 107.5413 106.7372 105.4718 115.9788 115.4313 117.1369 115.6638 86.9832 105.8748 110.9097 105.9327 107.9673 105.5061 111.4014 105.6739 101.9284 103.8242 167.9675 121.2839 102.1937 104.1786 106.1683 117.2594 103.3736 110.142 104.3739 105.7573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 7 9 1 9 15 7 13 22 9 7 9 1 9 15 7 13 22 4 6 10 11 12 16 21 24 27 4 6 10 11 12 16 21 24 27 15 17 19 7 25 17 19 22 25 15 17 19 7 25 17 19 22 25 1 4 6 5 1 5 4 1 10 1 4 6 5 1 5 4 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.3678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.655 177.4483 179.5444 176.92 175.7717 173.3004 177.289 170.1031 177.547 175.0519 181.7834 178.3889 177.9022 178.3147 168.106 192.2751 183.2905 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 2 2 2 3 3 3 8 8 11 11 21 21 6 6 8 8 11 11 10 10 12 12 6 11 21 7 7 7 4 4 12 12 4 4 10 10 5 14 24 5 5 5 14 14 14 20 20 20 4 4 28 28 10 21 8 8 23 23 24 24 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 7 7 7 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 8 8 8 22 22 22 19 19 19 19 25 25 25 25 20 20 20 22 22 22 22 22 22 22 22 22 17 17 17 17 20 20 25 25 25 25 25 25 6 8 21 6 8 21 16 18 16 18 16 18 10 20 10 20 10 20 16 28 16 28 22 22 22 23 24 27 20 21 20 21 26 27 26 27 19 19 19 8 23 27 8 23 27 8 23 27 6 18 6 18 13 13 12 26 12 26 12 26 -43.3415 91.7965 -165.6758 71.9021 -152.9599 -50.4323 74.2618 -45.5073 -154.39 85.8409 -27.5546 -147.3237 44.4616 151.5416 -74.5501 32.5299 176.6426 -76.2774 42.6444 -71.8716 -71.2574 174.2266 -99.1374 127.1802 9.8221 -162.3611 -44.673 62.7046 -158.1106 -50.3185 -43.7772 64.0148 -13.7548 99.058 -128.4963 -15.6835 115.9184 -118.4055 -0.9974 -82.0939 46.839 172.275 150.4003 -80.6668 44.7692 33.5967 162.5296 -72.0344 -4.5537 110.0256 112.8294 -132.5913 70.491 -36.3742 -41.5594 73.7599 179.6923 -64.9885 63.6164 178.9356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00019 0.00037 0.00078 0.00100 0.00144 0.00182 0.00199 0.00234 0.00255 0.00297 0.00350 0.00421 0.00448 0.00496 0.00566 0.00593 0.00622 0.00659 0.00757 0.00847 0.00850 0.00878 0.00977 0.01038 0.01114 0.01206 0.01234 0.01265 0.01286 0.01357 0.01375 0.01457 0.01498 0.01529 0.01561 0.01643 0.01711 0.01768 0.01883 0.01985 0.02153 0.02247 0.02502 0.02532 0.03097 0.03189 0.03268 0.03548 0.03979 0.05041 0.05242 0.05840 0.06028 0.06090 0.06396 0.06806 0.06956 0.07598 0.30850 0.33660 0.34460 0.39821 0.42723 0.43494 0.44175 0.44767 0.45025 0.46725 0.46792 0.52198 0.52298 0.52418 0.52440 0.52472 0.52581 0.52676 0.52703 Angle between quadratic step and forces= 76.60 degrees. 1 2 3 0.00127544 0.00000139 0.00000000 0.00000083 0.00000043 0.00000043 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 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 1.82559 1.82580 3.37619 1.94014 2.89483 1.82640 3.30288 1.86245 1.85114 1.85562 3.36339 3.46276 1.95494 1.92906 2.86125 2.94930 1.82646 3.47145 3.41490 1.87385 1.82533 3.23428 1.82370 1.85111 1.86247 1.82441 1.85515 3.32543 1.82536 1.86347 1.82711 1.93035 1.92423 2.05986 2.03779 1.82706 1.86031 1.64036 2.00371 2.85940 1.88003 1.87695 1.86292 1.84083 2.02421 2.01466 2.04442 2.01871 1.51814 1.84786 1.93574 1.84887 1.88439 1.84143 1.94432 1.84436 1.77899 1.81207 2.93159 2.11680 1.78362 1.81826 1.85299 2.04656 1.80421 1.92234 1.82167 1.84581 3.11311 3.06576 3.09706 3.13364 3.08784 3.06780 3.02466 3.09428 2.96886 3.09878 3.05523 3.17272 3.11347 3.10498 3.11218 2.93400 3.35583 3.19902 -0.75645 1.60215 -2.89159 1.25493 -2.66965 -0.88021 1.29611 -0.79425 -2.69461 1.49821 -0.48092 -2.57128 0.77600 2.64490 -1.30114 0.56775 3.08300 -1.33129 0.74429 -1.25440 -1.24368 3.04083 -1.73027 2.21971 0.17143 -2.83374 -0.77969 1.09440 -2.75955 -0.87822 -0.76406 1.11727 -0.24007 1.72889 -2.24268 -0.27373 2.02316 -2.06657 -0.01741 -1.43281 0.81749 3.00677 2.62498 -1.40790 0.78137 0.58637 2.83668 -1.25724 -0.07948 1.92031 1.96924 -2.31415 1.23030 -0.63485 -0.72535 1.28735 3.13622 -1.13426 1.11032 3.12302 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00005 -0.00020 0.00001 0.00018 -0.00003 0.00002 -0.00002 0.00030 -0.00023 0.00003 -0.00004 -0.00005 0.00005 0.00001 0.00005 0.00005 0.00005 -0.00000 -0.00025 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00046 -0.00000 0.00002 -0.00001 -0.00034 -0.00006 0.00164 0.00070 -0.00122 0.00006 -0.00009 -0.00142 0.00005 -0.00018 0.00018 0.00003 -0.00001 0.00064 0.00016 -0.00061 -0.00002 -0.00016 0.00004 0.00046 -0.00001 -0.00031 -0.00008 -0.00042 0.00023 0.00001 -0.00003 -0.00004 -0.00097 0.00027 0.00009 0.00005 0.00037 0.00040 0.00016 0.00021 0.00006 -0.00006 0.00015 -0.00023 -0.00026 -0.00004 0.00038 0.00020 0.00019 -0.00056 0.00016 0.00032 -0.00035 0.00008 -0.00017 0.00017 -0.00024 0.00003 -0.00004 -0.00208 0.00103 0.00025 -0.00227 0.00084 0.00006 -0.00251 -0.00177 0.00014 0.00088 -0.00221 -0.00147 0.00212 0.00234 0.00059 0.00082 0.00089 0.00112 -0.00090 -0.00111 -0.00095 -0.00116 -0.00030 -0.00289 -0.00135 0.00153 0.00125 0.00180 -0.00048 -0.00040 -0.00036 -0.00028 -0.00010 0.00016 -0.00001 0.00025 0.00554 0.00556 0.00532 -0.00122 -0.00214 -0.00143 -0.00131 -0.00223 -0.00152 -0.00053 -0.00146 -0.00075 0.00153 0.00113 0.00212 0.00172 -0.00521 -0.00529 -0.00053 -0.00035 0.00040 0.00058 -0.00018 0.00001 0.00000 0.00000 0.00025 0.00005 -0.00020 0.00001 0.00018 -0.00003 0.00002 -0.00002 0.00030 -0.00023 0.00003 -0.00004 -0.00005 0.00005 0.00001 0.00005 0.00005 0.00005 -0.00000 -0.00025 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00046 -0.00000 0.00002 -0.00001 -0.00034 -0.00006 0.00164 0.00069 -0.00122 0.00006 -0.00009 -0.00142 0.00005 -0.00018 0.00018 0.00003 -0.00001 0.00064 0.00016 -0.00061 -0.00002 -0.00016 0.00004 0.00046 -0.00001 -0.00031 -0.00008 -0.00042 0.00023 0.00001 -0.00003 -0.00005 -0.00097 0.00027 0.00009 0.00005 0.00037 0.00040 0.00016 0.00021 0.00006 -0.00006 0.00015 -0.00023 -0.00026 -0.00004 0.00037 0.00020 0.00019 -0.00056 0.00016 0.00032 -0.00035 0.00008 -0.00017 0.00017 -0.00024 0.00003 -0.00005 -0.00208 0.00103 0.00025 -0.00227 0.00084 0.00006 -0.00251 -0.00177 0.00014 0.00088 -0.00221 -0.00147 0.00212 0.00234 0.00059 0.00082 0.00090 0.00112 -0.00090 -0.00111 -0.00095 -0.00116 -0.00030 -0.00289 -0.00135 0.00153 0.00125 0.00180 -0.00048 -0.00040 -0.00036 -0.00028 -0.00010 0.00016 -0.00001 0.00025 0.00554 0.00556 0.00532 -0.00122 -0.00214 -0.00143 -0.00131 -0.00223 -0.00152 -0.00054 -0.00146 -0.00075 0.00153 0.00113 0.00212 0.00172 -0.00521 -0.00529 -0.00053 -0.00035 0.00040 0.00059 -0.00018 0.00001 1.82559 1.82580 3.37644 1.94019 2.89463 1.82640 3.30307 1.86242 1.85116 1.85560 3.36369 3.46253 1.95497 1.92902 2.86120 2.94935 1.82647 3.47150 3.41495 1.87391 1.82533 3.23402 1.82371 1.85113 1.86247 1.82441 1.85515 3.32497 1.82536 1.86349 1.82710 1.93001 1.92416 2.06151 2.03848 1.82584 1.86037 1.64026 2.00229 2.85946 1.87985 1.87713 1.86295 1.84082 2.02485 2.01482 2.04382 2.01869 1.51798 1.84791 1.93620 1.84887 1.88408 1.84135 1.94390 1.84459 1.77900 1.81205 2.93154 2.11583 1.78388 1.81835 1.85303 2.04693 1.80461 1.92250 1.82187 1.84587 3.11305 3.06591 3.09683 3.13338 3.08780 3.06817 3.02486 3.09447 2.96830 3.09894 3.05555 3.17237 3.11356 3.10481 3.11235 2.93376 3.35586 3.19898 -0.75853 1.60318 -2.89134 1.25266 -2.66882 -0.88015 1.29360 -0.79603 -2.69447 1.49909 -0.48313 -2.57276 0.77812 2.64724 -1.30055 0.56857 3.08389 -1.33017 0.74339 -1.25551 -1.24462 3.03967 -1.73058 2.21682 0.17008 -2.83221 -0.77844 1.09620 -2.76003 -0.87863 -0.76442 1.11699 -0.24017 1.72904 -2.24270 -0.27348 2.02870 -2.06100 -0.01208 -1.43403 0.81535 3.00533 2.62367 -1.41013 0.77985 0.58584 2.83522 -1.25799 -0.07795 1.92144 1.97137 -2.31243 1.22509 -0.64014 -0.72588 1.28701 3.13662 -1.13368 1.11014 3.12303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.006294 0.001275 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.968019e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 598.7022664631 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) -0.0242753967 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.966059 0.000000 0.966171 1.529710 0.000000 6.542812 7.028021 6.746507 0.000000 5.250095 6.091775 5.612197 5.860633 0.000000 3.884904 4.055791 4.179171 3.372123 5.984778 0.000000 2.768299 3.243006 3.225247 3.872970 4.403241 1.747811 0.000000 3.198620 3.652281 3.830798 3.993683 3.943143 2.371316 0.979580 0.000000 6.548866 7.126340 6.795595 1.026679 5.068700 3.851222 3.901314 3.847939 0.000000 5.760033 6.418444 5.956830 1.664554 4.281071 3.569307 3.274162 3.297487 1.034510 0.000000 1.786605 2.310805 2.306591 4.811839 4.536306 2.358898 0.981950 1.572582 4.829864 4.122162 0.000000 6.563354 7.087174 6.948390 1.651631 4.923190 3.909012 3.858565 3.569646 1.020815 1.649399 4.811152 0.000000 5.379354 6.186646 5.776923 5.012323 0.966488 5.458387 4.019815 3.505873 4.181078 3.470583 4.355981 3.987131 0.000000 6.344063 7.142824 6.738647 5.273040 1.538392 6.186143 4.861480 4.307313 4.338391 3.775456 5.273929 4.101701 0.966522 0.000000 6.785241 7.110255 6.926727 1.531878 7.133630 3.125705 4.264426 4.592350 2.557747 3.035216 5.132994 3.003725 6.339064 6.701956 0.000000 5.987386 6.238815 6.145553 2.039836 6.967649 2.222896 3.577950 4.003595 2.973153 3.206477 4.386776 3.295514 6.239589 6.728139 0.991599 0.000000 4.702992 4.776313 4.912500 3.393659 6.884120 0.985567 2.729237 3.319317 4.094281 4.000680 3.300331 4.223719 6.308076 6.981793 2.701129 1.711506 0.000000 5.041062 4.961839 5.370816 3.940597 7.378706 1.552815 3.185059 3.596264 4.633727 4.656281 3.710374 4.582392 6.789702 7.448429 3.184993 2.250778 0.965059 0.000000 4.713988 5.502189 4.813882 3.014492 3.363016 3.614133 2.748174 2.914226 2.547721 1.514110 3.328312 2.985492 2.802507 3.379306 4.103356 3.998204 4.275375 5.022939 0.000000 4.840689 5.670910 5.042240 3.642284 2.421602 4.236245 3.069190 2.960433 2.965256 2.013323 3.564141 3.164931 1.837014 2.434845 4.874303 4.784960 4.990451 5.646911 0.979565 0.000000 3.849361 4.584170 4.017445 3.145484 3.574951 2.792776 1.779831 2.090391 2.898192 1.969966 2.366097 3.175906 3.089144 3.832185 3.985071 3.647816 3.564758 4.279221 0.985578 1.546700 0.000000 4.639427 5.101512 5.360472 4.455968 3.342730 3.945784 2.786634 1.832416 3.977756 3.618802 3.293307 3.338479 2.774084 3.321272 5.406888 5.065331 4.774943 4.903249 3.533230 3.129442 3.134573 0.000000 4.880845 5.245298 5.697306 5.365827 3.692572 4.617488 3.450647 2.475298 4.899669 4.579369 3.782212 4.190307 3.289336 3.774931 6.257101 5.874309 5.444527 5.450049 4.447957 3.974736 4.017829 0.965435 0.000000 4.758202 5.368578 5.389243 4.598484 2.387400 4.441915 3.083325 2.254197 3.955845 3.445705 3.520231 3.441713 1.807086 2.390101 5.726981 5.470876 5.306603 5.577127 3.138639 2.508139 2.943721 0.981705 1.556806 0.000000 6.804278 7.232431 7.373731 3.066012 5.009281 4.436429 4.221405 3.610059 2.580214 3.010531 5.111779 1.560702 4.092437 4.136692 4.130331 4.250147 4.833212 4.920540 4.017157 3.913564 4.017756 2.735406 3.333177 3.070323 0.000000 7.069064 7.382735 7.669832 3.263962 5.859352 4.378212 4.470118 3.901185 3.063691 3.618800 5.366978 2.099303 4.969502 5.071338 4.005321 4.083582 4.634529 4.552737 4.687515 4.702447 4.557353 3.208800 3.691760 3.755841 0.965941 0.000000 6.007955 6.435564 6.637531 3.457584 4.357878 4.093865 3.581336 2.834454 2.961856 3.072415 4.391054 2.042623 3.511222 3.710959 4.492242 4.412040 4.658611 4.741340 3.727017 3.513580 3.578247 1.759742 2.363267 2.204450 0.986103 1.556527 0.000000 7.115100 7.466764 7.128641 2.082267 7.572968 3.625388 4.768660 5.226310 3.053909 3.416679 5.562701 3.709303 6.820082 7.185833 0.965922 1.562731 3.135306 3.742364 4.351326 5.211675 4.316871 6.164038 7.047446 6.397543 4.980003 4.927274 5.336575 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:-3.7327,1.9449,-.0655;-3.9268,2.6247,.5929;-3.8342,2.3916,-.9161;2.5383,.1877,-.6942;-2.3524,-3.0192,-1.0738;.1063,2.2158,.4648;-1.1378,1.0174,.1989;-1.1659,.2425,.7976;2.1812,-.768,-.8093;1.2446,-.704,-1.2438;-2.0598,1.3466,.1231;2.0464,-1.1605,.1234;-1.437,-2.8633,-.806;-.9968,-3.7204,-.8815;3.0335,1.6171,-.4534;2.252,2.1204,-.1082;.8425,2.8695,.5095;.9396,3.0852,1.4451;-.155,-.5817,-1.8085;-.6049,-1.4226,-1.585;-.5646,.0742,-1.1974;-.9727,-1.4291,1.5227;-1.5063,-1.714,2.2752;-1.2247,-2.0108,.7731;1.7416,-1.7689,1.5279;2.1537,-1.234,2.2186;.7693,-1.6491,1.6408;3.2763,2.0427,-1.2858; 0.6842668 0.6018084 0.4169093 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= 1.94D-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 -688.767237313041 -688.767237313 1 6.863516526875e+02 -2.812087790488e+03 8.382784768290e+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. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. 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= 3.64D+01 1.19D+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= 1.19D+00 1.45D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.08D-02 1.07D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.78D-05 4.38D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.26D-08 2.21D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.55D-11 6.56D-07. 5 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 4.01D-14 2.69D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 4.77D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 475 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.767 1.275 95.407 0.402 0.468 92.897 90.462 1.093 88.725 0.068 0.730 87.928 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8071.300S Tue Aug 1 13:03:44 2023 -19.17194 -19.14971 -19.14056 -19.13793 -19.13708 -19.13529 -19.12846 -19.12631 -19.12419 -1.07699 -1.04017 -1.03066 -1.02944 -1.02599 -1.02101 -1.01554 -1.00938 -1.00109 -0.57226 -0.56834 -0.55247 -0.55024 -0.54325 -0.54178 -0.54123 -0.54071 -0.53614 -0.52998 -0.44377 -0.44202 -0.42845 -0.42394 -0.41068 -0.40269 -0.39883 -0.39234 -0.37938 -0.34388 -0.33934 -0.33762 -0.33624 -0.33428 -0.33205 -0.32762 -0.32406 -0.00068 0.02829 0.03143 0.04955 0.06183 0.07369 0.08102 0.09540 0.10423 0.11424 0.11739 0.12415 0.12492 0.13292 0.13805 0.14044 0.14543 0.15755 0.16277 0.16509 0.16867 0.17702 0.18570 0.19068 0.19459 0.20241 0.20524 0.21727 0.22056 0.22873 0.23092 0.23420 0.24432 0.25427 0.25763 0.26726 0.26814 0.27105 0.27652 0.28124 0.28443 0.29425 0.29834 0.30424 0.31065 0.31672 0.33144 0.34207 0.36553 0.38568 0.40417 0.42574 0.43992 0.46496 0.47363 0.48627 0.48851 0.49832 0.51148 0.51802 0.53275 0.54170 0.54987 0.56096 0.57061 0.59069 0.59942 0.61920 0.63169 0.63971 0.65841 0.66863 0.67676 0.70216 0.90936 0.91267 0.93774 0.94085 0.94788 0.95525 0.96844 0.97645 0.99085 0.99908 1.01152 1.02104 1.02716 1.04482 1.04813 1.05027 1.06220 1.06574 1.07586 1.08667 1.08840 1.09306 1.10168 1.11095 1.13431 1.13605 1.14696 1.18276 1.19292 1.24212 1.25520 1.26425 1.26960 1.27762 1.28918 1.29629 1.30749 1.31723 1.32829 1.33427 1.34383 1.35299 1.37318 1.39190 1.40320 1.40960 1.41660 1.44370 1.45813 1.47614 1.48665 1.53067 1.55506 1.55998 1.56374 1.57909 1.59776 1.60478 1.61370 1.62084 1.62943 1.65018 1.67428 1.68961 1.70690 1.72087 1.74179 1.75785 1.77973 1.82089 1.82528 1.83798 1.87733 1.96910 1.97296 2.00700 2.01299 2.03001 2.03780 2.08673 2.10202 2.19728 2.22176 2.23397 2.25285 2.27668 2.28546 2.29188 2.32596 2.36222 2.40059 2.40617 2.47356 2.54918 2.55937 2.56103 2.56231 2.57138 2.57780 2.60218 2.62791 2.68606 2.70528 2.71677 2.74270 2.75780 2.77247 2.79104 2.79519 2.85065 2.85786 2.88408 3.07391 3.08913 3.09136 3.10161 3.10574 3.11003 3.11820 3.12442 3.13279 3.13379 3.13929 3.15665 3.16161 3.17760 3.19284 3.19623 3.27552 3.28346 3.28844 3.29259 3.30003 3.30808 3.31501 3.32121 3.34092 3.34599 3.50602 3.65342 3.66232 3.66888 3.68375 3.70499 3.72162 3.73419 3.75554 3.85996 3.86702 3.88308 3.89426 3.89728 3.90981 3.92015 3.93618 3.95088 3.95197 4.95847 4.96779 4.97788 4.98632 5.00013 5.00756 5.04392 5.09271 5.15932 5.36840 5.37351 5.37724 5.38998 5.39943 5.43733 5.45964 5.50942 5.59015 5.60272 5.64650 5.64778 5.65548 5.65981 5.70382 5.72359 5.73445 5.75735 49.85519 49.85839 49.86325 49.87899 49.89694 49.91259 49.92523 49.93615 49.97192 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 -0.652604 0.328653 0.325642 0.531573 0.334897 0.430784 -0.859337 0.391148 -0.703980 0.508095 0.493516 0.490487 -0.653013 0.330295 -0.758025 0.449334 -0.748501 0.321925 -0.735881 0.396472 0.376505 -0.720053 0.352249 0.410881 -0.713516 0.326208 0.414450 0.331798 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 0.001691 0.025327 0.826175 0.012180 0.023107 0.004208 0.037095 0.043076 0.027142 1.00000 -2.41674462e+00 -9.94502080e-01 1.25587928e+00 9.77672262e+01 1.27507945e+00 9.54072160e+01 4.01715519e-01 4.67928841e-01 9.28974885e+01 -8.1133 -0.0006 -0.0004 0.0006 6.8221 11.0246 23.6294 29.4636 35.6977 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 21.4140 28.8158 35.4953 38.0024 55.0056 62.0156 70.2513 81.9200 89.0032 113.6506 150.8854 172.9603 180.5240 197.4407 211.0276 216.1540 227.5082 243.6294 258.4816 267.5534 271.6192 274.8264 277.5372 286.6985 294.7450 304.1181 306.3601 312.2749 327.4946 340.4093 362.2078 436.8595 441.7021 483.7490 537.0711 548.6151 586.5596 675.6814 696.2356 711.0813 738.0019 765.2114 779.2777 850.2055 859.7470 935.4803 968.2466 1043.3056 1356.3523 1586.2165 1594.7749 1601.3036 1609.6309 1621.3778 1627.9683 1633.3325 1669.1218 1736.1340 1759.5954 2423.6194 2585.1658 2789.1916 3257.7676 3373.8816 3376.2323 3380.1315 3466.3487 3471.5262 3528.2738 3532.4953 3773.9854 3778.1317 3818.2980 3820.0304 3829.8120 3830.3659 3853.6749 3856.1615 4.9217 5.2002 4.8922 5.1783 5.6986 5.4848 4.4617 5.9408 5.9026 5.9361 5.6254 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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 -688.7672373 6.574E-9 6.654E-6 0.2316394 0.2548718 -688.5123656 -688.5114214 -688.5886198 0.0046778,4.7610886,-4.7657664,-2.6422449,3.6206746,-5.8806005 C01 [X(H19O9)] -2.0586575 -0.0743772 -2.0404213 -1.0555955 -0.0621151 -0.034649 -0.0532563 -0.6809527 -0.0548554 -0.0340364 -0.0552464 -0.6973185 0.4231195 -0.032936 0.0227756 -0.0211687 0.3137367 0.0079107 0.0342694 0.0489702 0.3974002 0.4224717 -0.0229907 0.0368371 -0.0441547 0.3662649 0.0593905 0.0330754 0.020661 0.3452724 0.5734596 -0.3863669 0.2640268 -0.3955008 1.1993201 -0.4821612 0.2616999 -0.4806979 0.6515501 0.3765185 0.0242291 -0.0100877 0.0640566 0.3422067 0.0271251 -0.0192859 0.0283692 0.424871 0.8048401 -0.2847328 0.1848968 -0.3008228 0.592384 -0.1698885 0.1632495 -0.1597146 0.4295997 -1.1542287 -0.0573263 0.0453597 -0.0576182 -1.2785811 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0.000004488 0.000006027 0.000002326 -0.000006143 0.000002501 -0.000010702 0.000001517 -0.000007554 0.000002795 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:-3.6067,-2.1722,.2739;-3.621,-3.1038,.0185;-3.9029,-2.1658,1.1935;2.2859,.5202,1.1885;-2.6149,2.8045,-1.0723;.2507,-2.1297,.7331;-1.045,-1.1358,.1101;-.9425,-.755,-.7866;1.8921,1.3542,.7376;.8794,1.3772,.9477;-1.9508,-1.5125,.1529;1.9801,1.2288,-.2717;-1.6588,2.6678,-1.0364;-1.2678,3.5078,-1.3115;2.8539,-.7656,1.7974;2.1902,-1.4754,1.6;.9889,-2.6158,1.1691;1.3149,-3.2376,.5071;-.6127,1.3481,1.2036;-1.0119,1.9076,.5057;-.8479,.4301,.9328;-.613,.3732,-2.1924;-.9533,.1856,-3.0762;-1.0515,1.2016,-1.9007;2.0135,1.0409,-1.8206;2.5921,.3033,-2.0538;1.1005,.7484,-2.0515;2.8956,-.702,2.7603; 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:-3.6067,-2.1722,.2739;-3.621,-3.1038,.0185;-3.9029,-2.1658,1.1935;2.2859,.5202,1.1885;-2.6149,2.8045,-1.0723;.2507,-2.1297,.7331;-1.045,-1.1358,.1101;-.9425,-.755,-.7866;1.8921,1.3542,.7376;.8794,1.3772,.9477;-1.9508,-1.5125,.1529;1.9801,1.2288,-.2717;-1.6588,2.6678,-1.0364;-1.2678,3.5078,-1.3115;2.8539,-.7656,1.7974;2.1902,-1.4754,1.6;.9889,-2.6158,1.1691;1.3149,-3.2376,.5071;-.6127,1.3481,1.2036;-1.0119,1.9076,.5057;-.8479,.4301,.9328;-.613,.3732,-2.1924;-.9533,.1856,-3.0762;-1.0515,1.2016,-1.9007;2.0135,1.0409,-1.8207;2.5921,.3033,-2.0538;1.1005,.7484,-2.0515;2.8956,-.702,2.7603; 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/ CONF207 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 45 598.7022664631 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) -0.0242753967 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966059 0.000000 0.966171 1.529710 0.000000 6.542812 7.028021 6.746507 0.000000 5.250095 6.091775 5.612197 5.860633 0.000000 3.884904 4.055791 4.179171 3.372123 5.984778 0.000000 2.768299 3.243006 3.225247 3.872970 4.403241 1.747811 0.000000 3.198620 3.652281 3.830798 3.993683 3.943143 2.371316 0.979580 0.000000 6.548866 7.126340 6.795595 1.026679 5.068700 3.851222 3.901314 3.847939 0.000000 5.760033 6.418444 5.956830 1.664554 4.281071 3.569307 3.274162 3.297487 1.034510 0.000000 1.786605 2.310805 2.306591 4.811839 4.536306 2.358898 0.981950 1.572582 4.829864 4.122162 0.000000 6.563354 7.087174 6.948390 1.651631 4.923190 3.909012 3.858565 3.569646 1.020815 1.649399 4.811152 0.000000 5.379354 6.186646 5.776923 5.012323 0.966488 5.458387 4.019815 3.505873 4.181078 3.470583 4.355981 3.987131 0.000000 6.344063 7.142824 6.738647 5.273040 1.538392 6.186143 4.861480 4.307313 4.338391 3.775456 5.273929 4.101701 0.966522 0.000000 6.785241 7.110255 6.926727 1.531878 7.133630 3.125705 4.264426 4.592350 2.557747 3.035216 5.132994 3.003725 6.339064 6.701956 0.000000 5.987386 6.238815 6.145553 2.039836 6.967649 2.222896 3.577950 4.003595 2.973153 3.206477 4.386776 3.295514 6.239589 6.728139 0.991599 0.000000 4.702992 4.776313 4.912500 3.393659 6.884120 0.985567 2.729237 3.319317 4.094281 4.000680 3.300331 4.223719 6.308076 6.981793 2.701129 1.711506 0.000000 5.041062 4.961839 5.370816 3.940597 7.378706 1.552815 3.185059 3.596264 4.633727 4.656281 3.710374 4.582392 6.789702 7.448429 3.184993 2.250778 0.965059 0.000000 4.713988 5.502189 4.813882 3.014492 3.363016 3.614133 2.748174 2.914226 2.547721 1.514110 3.328312 2.985492 2.802507 3.379306 4.103356 3.998204 4.275375 5.022939 0.000000 4.840689 5.670910 5.042240 3.642284 2.421602 4.236245 3.069190 2.960433 2.965256 2.013323 3.564141 3.164931 1.837014 2.434845 4.874303 4.784960 4.990451 5.646911 0.979565 0.000000 3.849361 4.584170 4.017445 3.145484 3.574951 2.792776 1.779831 2.090391 2.898192 1.969966 2.366097 3.175906 3.089144 3.832185 3.985071 3.647816 3.564758 4.279221 0.985578 1.546700 0.000000 4.639427 5.101512 5.360472 4.455968 3.342730 3.945784 2.786634 1.832416 3.977756 3.618802 3.293307 3.338479 2.774084 3.321272 5.406888 5.065331 4.774943 4.903249 3.533230 3.129442 3.134573 0.000000 4.880845 5.245298 5.697306 5.365827 3.692572 4.617488 3.450647 2.475298 4.899669 4.579369 3.782212 4.190307 3.289336 3.774931 6.257101 5.874309 5.444527 5.450049 4.447957 3.974736 4.017829 0.965435 0.000000 4.758202 5.368578 5.389243 4.598484 2.387400 4.441915 3.083325 2.254197 3.955845 3.445705 3.520231 3.441713 1.807086 2.390101 5.726981 5.470876 5.306603 5.577127 3.138639 2.508139 2.943721 0.981705 1.556806 0.000000 6.804278 7.232431 7.373731 3.066012 5.009281 4.436429 4.221405 3.610059 2.580214 3.010531 5.111779 1.560702 4.092437 4.136692 4.130331 4.250147 4.833212 4.920540 4.017157 3.913564 4.017756 2.735406 3.333177 3.070323 0.000000 7.069064 7.382735 7.669832 3.263962 5.859352 4.378212 4.470118 3.901185 3.063691 3.618800 5.366978 2.099303 4.969502 5.071338 4.005321 4.083582 4.634529 4.552737 4.687515 4.702447 4.557353 3.208800 3.691760 3.755841 0.965941 0.000000 6.007955 6.435564 6.637531 3.457584 4.357878 4.093865 3.581336 2.834454 2.961856 3.072415 4.391054 2.042623 3.511222 3.710959 4.492242 4.412040 4.658611 4.741340 3.727017 3.513580 3.578247 1.759742 2.363267 2.204450 0.986103 1.556527 0.000000 7.115100 7.466764 7.128641 2.082267 7.572968 3.625388 4.768660 5.226310 3.053909 3.416679 5.562701 3.709303 6.820082 7.185833 0.965922 1.562731 3.135306 3.742364 4.351326 5.211675 4.316871 6.164038 7.047446 6.397543 4.980003 4.927274 5.336575 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:-3.7327,1.9449,-.0655;-3.9268,2.6247,.5929;-3.8342,2.3916,-.9161;2.5383,.1877,-.6942;-2.3524,-3.0192,-1.0738;.1063,2.2158,.4648;-1.1378,1.0174,.1989;-1.1659,.2425,.7976;2.1812,-.768,-.8093;1.2446,-.704,-1.2438;-2.0598,1.3466,.1231;2.0464,-1.1605,.1234;-1.437,-2.8633,-.806;-.9968,-3.7204,-.8815;3.0335,1.6171,-.4534;2.252,2.1204,-.1082;.8425,2.8695,.5095;.9396,3.0852,1.4451;-.155,-.5817,-1.8085;-.6049,-1.4226,-1.585;-.5646,.0742,-1.1974;-.9727,-1.4291,1.5227;-1.5063,-1.714,2.2752;-1.2247,-2.0108,.7731;1.7416,-1.7689,1.5279;2.1537,-1.234,2.2186;.7693,-1.6491,1.6408;3.2763,2.0427,-1.2858; 0.6842668 0.6018084 0.4169093 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= 1.94D-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 -688.767237313046 -688.767237313046 0.000000000001 -688.767237313 2 6.863516512886e+02 -2.812087785958e+03 8.382784736979e+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. PT207.100S Tue Aug 1 13:04:10 2023 -19.17194 -19.14971 -19.14056 -19.13793 -19.13708 -19.13529 -19.12846 -19.12631 -19.12419 -1.07699 -1.04017 -1.03066 -1.02944 -1.02599 -1.02101 -1.01554 -1.00938 -1.00109 -0.57226 -0.56834 -0.55247 -0.55024 -0.54325 -0.54178 -0.54123 -0.54071 -0.53614 -0.52998 -0.44377 -0.44202 -0.42845 -0.42394 -0.41068 -0.40269 -0.39883 -0.39234 -0.37938 -0.34388 -0.33934 -0.33762 -0.33624 -0.33428 -0.33205 -0.32762 -0.32406 -0.00068 0.02829 0.03143 0.04955 0.06183 0.07369 0.08102 0.09540 0.10423 0.11424 0.11739 0.12415 0.12492 0.13292 0.13805 0.14044 0.14543 0.15755 0.16277 0.16509 0.16867 0.17702 0.18570 0.19068 0.19459 0.20241 0.20524 0.21727 0.22056 0.22873 0.23092 0.23420 0.24432 0.25427 0.25763 0.26726 0.26814 0.27105 0.27652 0.28124 0.28443 0.29425 0.29834 0.30424 0.31065 0.31672 0.33144 0.34207 0.36553 0.38568 0.40417 0.42574 0.43992 0.46496 0.47363 0.48627 0.48851 0.49832 0.51148 0.51802 0.53275 0.54170 0.54987 0.56096 0.57061 0.59069 0.59942 0.61920 0.63169 0.63971 0.65841 0.66863 0.67676 0.70216 0.90936 0.91267 0.93774 0.94085 0.94788 0.95524 0.96844 0.97645 0.99085 0.99908 1.01152 1.02104 1.02716 1.04482 1.04813 1.05027 1.06220 1.06574 1.07586 1.08667 1.08840 1.09306 1.10168 1.11095 1.13431 1.13605 1.14696 1.18276 1.19292 1.24212 1.25520 1.26425 1.26960 1.27762 1.28918 1.29629 1.30749 1.31723 1.32829 1.33427 1.34383 1.35299 1.37318 1.39190 1.40320 1.40960 1.41660 1.44370 1.45813 1.47614 1.48665 1.53067 1.55506 1.55998 1.56374 1.57909 1.59776 1.60478 1.61370 1.62084 1.62943 1.65018 1.67428 1.68961 1.70690 1.72087 1.74179 1.75785 1.77973 1.82089 1.82528 1.83798 1.87733 1.96910 1.97296 2.00700 2.01299 2.03001 2.03780 2.08673 2.10202 2.19728 2.22176 2.23397 2.25285 2.27668 2.28546 2.29188 2.32596 2.36222 2.40059 2.40617 2.47356 2.54918 2.55937 2.56103 2.56231 2.57138 2.57780 2.60218 2.62791 2.68606 2.70528 2.71677 2.74270 2.75780 2.77247 2.79104 2.79519 2.85065 2.85786 2.88408 3.07391 3.08913 3.09136 3.10161 3.10574 3.11003 3.11820 3.12442 3.13279 3.13379 3.13929 3.15665 3.16161 3.17760 3.19284 3.19623 3.27552 3.28346 3.28844 3.29259 3.30003 3.30808 3.31501 3.32121 3.34092 3.34599 3.50602 3.65342 3.66232 3.66888 3.68375 3.70499 3.72162 3.73419 3.75554 3.85996 3.86702 3.88308 3.89426 3.89728 3.90981 3.92015 3.93618 3.95088 3.95197 4.95847 4.96779 4.97788 4.98632 5.00013 5.00756 5.04392 5.09271 5.15931 5.36840 5.37351 5.37724 5.38998 5.39943 5.43733 5.45964 5.50942 5.59015 5.60272 5.64650 5.64778 5.65548 5.65981 5.70382 5.72359 5.73445 5.75735 49.85519 49.85839 49.86325 49.87899 49.89694 49.91259 49.92523 49.93615 49.97192 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 -0.652604 0.328653 0.325642 0.531573 0.334897 0.430784 -0.859336 0.391148 -0.703981 0.508095 0.493516 0.490487 -0.653013 0.330295 -0.758025 0.449334 -0.748501 0.321925 -0.735881 0.396472 0.376505 -0.720054 0.352249 0.410881 -0.713516 0.326208 0.414450 0.331798 1.00000 -6.1428 -2.5278 3.1921 7.3697 -34.3271 -24.4238 -45.3513 4.7726 0.1350 2.7510 0.3736 10.2769 -10.6505 4.7726 0.1350 2.7510 -69.8159 -53.4343 45.1299 -95.4600 43.9149 -13.2155 -2.7464 6.6021 -15.2485 -10.3085 -1348.7128 -909.4776 -410.1870 -120.6688 -8.1579 40.9152 133.5238 -0.0219 -29.6392 -174.5360 -205.3859 -194.2266 -38.2770 6.1037 39.3727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF207 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7672373 RMSD=6.393e-09 Dipole=-2.0586575,-0.0743776,-2.0404212 Quadrupole=0.0046774,4.7610875,-4.7657649,-2.6422487,3.6206722,-5.8806048 PG=C01 [X(H19O9)] 0 -3.6067365176 -2.1722201111 0.2738713583 0 -3.6209785683 -3.1037945833 0.0184585465 0 -3.9028897534 -2.1658244549 1.1935123159 0 2.2858675556 0.5201785982 1.1885294649 0 -2.6149125197 2.8044900666 -1.0722872303 0 0.2506905911 -2.1297070133 0.73314413 0 -1.0450028405 -1.135791547 0.1101236238 0 -0.9425164312 -0.7549809239 -0.7865686722 0 1.8920631305 1.3542259894 0.7375821472 0 0.8793819803 1.3772374626 0.9477191876 0 -1.950828491 -1.5124587737 0.152871457 0 1.9801016908 1.2288435323 -0.2716710666 0 -1.6588062131 2.6678297823 -1.0364474902 0 -1.2677962224 3.5078280763 -1.3115455586 0 2.8539114959 -0.7656285759 1.7973621304 0 2.1902169052 -1.4754353488 1.5999971571 0 0.9888966779 -2.6158084381 1.1691490103 0 1.314931786 -3.2376369756 0.5070543797 0 -0.6126600942 1.3481111841 1.2036345595 0 -1.0118508132 1.9076214832 0.5056782403 0 -0.8479118779 0.4301368376 0.9328146863 0 -0.6129612604 0.3731671529 -2.1924215774 0 -0.9533309296 0.1855870462 -3.076178779 0 -1.0515424742 1.2015980192 -1.9007128093 0 2.0135246528 1.0408533462 -1.8206496137 0 2.5920821522 0.3033188994 -2.0537921736 0 1.100534389 0.7483548291 -2.0515023611 0 2.8956292359 -0.7019609341 2.7602805249 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:-3.6067,-2.1722,.2739;-3.621,-3.1038,.0185;-3.9029,-2.1658,1.1935;2.2859,.5202,1.1885;-2.6149,2.8045,-1.0723;.2507,-2.1297,.7331;-1.045,-1.1358,.1101;-.9425,-.755,-.7866;1.8921,1.3542,.7376;.8794,1.3772,.9477;-1.9508,-1.5125,.1529;1.9801,1.2288,-.2717;-1.6588,2.6678,-1.0364;-1.2678,3.5078,-1.3115;2.8539,-.7656,1.7974;2.1902,-1.4754,1.6;.9889,-2.6158,1.1691;1.3149,-3.2376,.5071;-.6127,1.3481,1.2036;-1.0119,1.9076,.5057;-.8479,.4301,.9328;-.613,.3732,-2.1924;-.9533,.1856,-3.0762;-1.0515,1.2016,-1.9007;2.0135,1.0409,-1.8207;2.5921,.3033,-2.0538;1.1005,.7484,-2.0515;2.8956,-.702,2.7603; 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/ CONF207 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 45 598.7022664631 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) -0.0242753967 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966059 0.000000 0.966171 1.529710 0.000000 6.542812 7.028021 6.746507 0.000000 5.250095 6.091775 5.612197 5.860633 0.000000 3.884904 4.055791 4.179171 3.372123 5.984778 0.000000 2.768299 3.243006 3.225247 3.872970 4.403241 1.747811 0.000000 3.198620 3.652281 3.830798 3.993683 3.943143 2.371316 0.979580 0.000000 6.548866 7.126340 6.795595 1.026679 5.068700 3.851222 3.901314 3.847939 0.000000 5.760033 6.418444 5.956830 1.664554 4.281071 3.569307 3.274162 3.297487 1.034510 0.000000 1.786605 2.310805 2.306591 4.811839 4.536306 2.358898 0.981950 1.572582 4.829864 4.122162 0.000000 6.563354 7.087174 6.948390 1.651631 4.923190 3.909012 3.858565 3.569646 1.020815 1.649399 4.811152 0.000000 5.379354 6.186646 5.776923 5.012323 0.966488 5.458387 4.019815 3.505873 4.181078 3.470583 4.355981 3.987131 0.000000 6.344063 7.142824 6.738647 5.273040 1.538392 6.186143 4.861480 4.307313 4.338391 3.775456 5.273929 4.101701 0.966522 0.000000 6.785241 7.110255 6.926727 1.531878 7.133630 3.125705 4.264426 4.592350 2.557747 3.035216 5.132994 3.003725 6.339064 6.701956 0.000000 5.987386 6.238815 6.145553 2.039836 6.967649 2.222896 3.577950 4.003595 2.973153 3.206477 4.386776 3.295514 6.239589 6.728139 0.991599 0.000000 4.702992 4.776313 4.912500 3.393659 6.884120 0.985567 2.729237 3.319317 4.094281 4.000680 3.300331 4.223719 6.308076 6.981793 2.701129 1.711506 0.000000 5.041062 4.961839 5.370816 3.940597 7.378706 1.552815 3.185059 3.596264 4.633727 4.656281 3.710374 4.582392 6.789702 7.448429 3.184993 2.250778 0.965059 0.000000 4.713988 5.502189 4.813882 3.014492 3.363016 3.614133 2.748174 2.914226 2.547721 1.514110 3.328312 2.985492 2.802507 3.379306 4.103356 3.998204 4.275375 5.022939 0.000000 4.840689 5.670910 5.042240 3.642284 2.421602 4.236245 3.069190 2.960433 2.965256 2.013323 3.564141 3.164931 1.837014 2.434845 4.874303 4.784960 4.990451 5.646911 0.979565 0.000000 3.849361 4.584170 4.017445 3.145484 3.574951 2.792776 1.779831 2.090391 2.898192 1.969966 2.366097 3.175906 3.089144 3.832185 3.985071 3.647816 3.564758 4.279221 0.985578 1.546700 0.000000 4.639427 5.101512 5.360472 4.455968 3.342730 3.945784 2.786634 1.832416 3.977756 3.618802 3.293307 3.338479 2.774084 3.321272 5.406888 5.065331 4.774943 4.903249 3.533230 3.129442 3.134573 0.000000 4.880845 5.245298 5.697306 5.365827 3.692572 4.617488 3.450647 2.475298 4.899669 4.579369 3.782212 4.190307 3.289336 3.774931 6.257101 5.874309 5.444527 5.450049 4.447957 3.974736 4.017829 0.965435 0.000000 4.758202 5.368578 5.389243 4.598484 2.387400 4.441915 3.083325 2.254197 3.955845 3.445705 3.520231 3.441713 1.807086 2.390101 5.726981 5.470876 5.306603 5.577127 3.138639 2.508139 2.943721 0.981705 1.556806 0.000000 6.804278 7.232431 7.373731 3.066012 5.009281 4.436429 4.221405 3.610059 2.580214 3.010531 5.111779 1.560702 4.092437 4.136692 4.130331 4.250147 4.833212 4.920540 4.017157 3.913564 4.017756 2.735406 3.333177 3.070323 0.000000 7.069064 7.382735 7.669832 3.263962 5.859352 4.378212 4.470118 3.901185 3.063691 3.618800 5.366978 2.099303 4.969502 5.071338 4.005321 4.083582 4.634529 4.552737 4.687515 4.702447 4.557353 3.208800 3.691760 3.755841 0.965941 0.000000 6.007955 6.435564 6.637531 3.457584 4.357878 4.093865 3.581336 2.834454 2.961856 3.072415 4.391054 2.042623 3.511222 3.710959 4.492242 4.412040 4.658611 4.741340 3.727017 3.513580 3.578247 1.759742 2.363267 2.204450 0.986103 1.556527 0.000000 7.115100 7.466764 7.128641 2.082267 7.572968 3.625388 4.768660 5.226310 3.053909 3.416679 5.562701 3.709303 6.820082 7.185833 0.965922 1.562731 3.135306 3.742364 4.351326 5.211675 4.316871 6.164038 7.047446 6.397543 4.980003 4.927274 5.336575 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:-3.7327,1.9449,-.0655;-3.9268,2.6247,.5929;-3.8342,2.3916,-.9161;2.5383,.1877,-.6942;-2.3524,-3.0192,-1.0738;.1063,2.2158,.4648;-1.1378,1.0174,.1989;-1.1659,.2425,.7976;2.1812,-.768,-.8093;1.2446,-.704,-1.2438;-2.0598,1.3466,.1231;2.0464,-1.1605,.1234;-1.437,-2.8633,-.806;-.9968,-3.7204,-.8815;3.0335,1.6171,-.4534;2.252,2.1204,-.1082;.8425,2.8695,.5095;.9396,3.0852,1.4451;-.155,-.5817,-1.8085;-.6049,-1.4226,-1.585;-.5646,.0742,-1.1974;-.9727,-1.4291,1.5227;-1.5063,-1.714,2.2752;-1.2247,-2.0108,.7731;1.7416,-1.7689,1.5279;2.1537,-1.234,2.2186;.7693,-1.6491,1.6408;3.2763,2.0427,-1.2858; 0.6842668 0.6018084 0.4169093 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= 1.94D-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 -688.767237313046 -688.767237313043 0.000000000003 -688.767237313 2 6.863516512886e+02 -2.812087785958e+03 8.382784736979e+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. PT2186.900S Tue Aug 1 13:09:19 2023 -19.17194 -19.14971 -19.14056 -19.13793 -19.13708 -19.13529 -19.12846 -19.12631 -19.12419 -1.07699 -1.04017 -1.03066 -1.02944 -1.02599 -1.02101 -1.01554 -1.00938 -1.00109 -0.57226 -0.56834 -0.55247 -0.55024 -0.54325 -0.54178 -0.54123 -0.54071 -0.53614 -0.52998 -0.44377 -0.44202 -0.42845 -0.42394 -0.41068 -0.40269 -0.39883 -0.39234 -0.37938 -0.34388 -0.33934 -0.33762 -0.33624 -0.33428 -0.33205 -0.32762 -0.32406 -0.00068 0.02829 0.03143 0.04955 0.06183 0.07369 0.08102 0.09540 0.10423 0.11424 0.11739 0.12415 0.12492 0.13292 0.13805 0.14044 0.14543 0.15755 0.16277 0.16509 0.16867 0.17702 0.18570 0.19068 0.19459 0.20241 0.20524 0.21727 0.22056 0.22873 0.23092 0.23420 0.24432 0.25427 0.25763 0.26726 0.26814 0.27105 0.27652 0.28124 0.28443 0.29425 0.29834 0.30424 0.31065 0.31672 0.33144 0.34207 0.36553 0.38568 0.40417 0.42574 0.43992 0.46496 0.47363 0.48627 0.48851 0.49832 0.51148 0.51802 0.53275 0.54170 0.54987 0.56096 0.57061 0.59069 0.59942 0.61920 0.63169 0.63971 0.65841 0.66863 0.67676 0.70216 0.90936 0.91267 0.93774 0.94085 0.94788 0.95524 0.96844 0.97645 0.99085 0.99908 1.01152 1.02104 1.02716 1.04482 1.04813 1.05027 1.06220 1.06574 1.07586 1.08667 1.08840 1.09306 1.10168 1.11095 1.13431 1.13605 1.14696 1.18276 1.19292 1.24212 1.25520 1.26425 1.26960 1.27762 1.28918 1.29629 1.30749 1.31723 1.32829 1.33427 1.34383 1.35299 1.37318 1.39190 1.40320 1.40960 1.41660 1.44370 1.45813 1.47614 1.48665 1.53067 1.55506 1.55998 1.56374 1.57909 1.59776 1.60478 1.61370 1.62084 1.62943 1.65018 1.67428 1.68961 1.70690 1.72087 1.74179 1.75785 1.77973 1.82089 1.82528 1.83798 1.87733 1.96910 1.97296 2.00700 2.01299 2.03001 2.03780 2.08673 2.10202 2.19728 2.22176 2.23397 2.25285 2.27668 2.28546 2.29188 2.32596 2.36222 2.40059 2.40617 2.47356 2.54918 2.55937 2.56103 2.56231 2.57138 2.57780 2.60218 2.62791 2.68606 2.70528 2.71677 2.74270 2.75780 2.77247 2.79104 2.79519 2.85065 2.85786 2.88408 3.07391 3.08913 3.09136 3.10161 3.10574 3.11003 3.11820 3.12442 3.13279 3.13379 3.13929 3.15665 3.16161 3.17760 3.19284 3.19623 3.27552 3.28346 3.28844 3.29259 3.30003 3.30808 3.31501 3.32121 3.34092 3.34599 3.50602 3.65342 3.66232 3.66888 3.68375 3.70499 3.72162 3.73419 3.75554 3.85996 3.86702 3.88308 3.89426 3.89728 3.90981 3.92015 3.93618 3.95088 3.95197 4.95847 4.96779 4.97788 4.98632 5.00013 5.00756 5.04392 5.09271 5.15931 5.36840 5.37351 5.37724 5.38998 5.39943 5.43733 5.45964 5.50942 5.59015 5.60272 5.64650 5.64778 5.65548 5.65981 5.70382 5.72359 5.73445 5.75735 49.85519 49.85839 49.86325 49.87899 49.89694 49.91259 49.92523 49.93615 49.97192 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 -0.652604 0.328653 0.325642 0.531573 0.334897 0.430784 -0.859336 0.391148 -0.703981 0.508095 0.493516 0.490487 -0.653013 0.330295 -0.758025 0.449334 -0.748501 0.321925 -0.735881 0.396472 0.376505 -0.720054 0.352249 0.410881 -0.713516 0.326208 0.414450 0.331798 1.00000 -6.1428 -2.5278 3.1921 7.3697 -34.3271 -24.4238 -45.3513 4.7726 0.1350 2.7510 0.3736 10.2769 -10.6505 4.7726 0.1350 2.7510 -69.8159 -53.4343 45.1299 -95.4600 43.9149 -13.2155 -2.7464 6.6021 -15.2485 -10.3085 -1348.7128 -909.4776 -410.1870 -120.6688 -8.1579 40.9152 133.5238 -0.0219 -29.6392 -174.5360 -205.3859 -194.2266 -38.2770 6.1037 39.3727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF207 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7672373 RMSD=6.393e-09 Dipole=-2.0586575,-0.0743776,-2.0404212 Quadrupole=0.0046774,4.7610875,-4.7657649,-2.6422487,3.6206722,-5.8806048 PG=C01 [X(H19O9)] 0 -3.6067365176 -2.1722201111 0.2738713583 0 -3.6209785683 -3.1037945833 0.0184585465 0 -3.9028897534 -2.1658244549 1.1935123159 0 2.2858675556 0.5201785982 1.1885294649 0 -2.6149125197 2.8044900666 -1.0722872303 0 0.2506905911 -2.1297070133 0.73314413 0 -1.0450028405 -1.135791547 0.1101236238 0 -0.9425164312 -0.7549809239 -0.7865686722 0 1.8920631305 1.3542259894 0.7375821472 0 0.8793819803 1.3772374626 0.9477191876 0 -1.950828491 -1.5124587737 0.152871457 0 1.9801016908 1.2288435323 -0.2716710666 0 -1.6588062131 2.6678297823 -1.0364474902 0 -1.2677962224 3.5078280763 -1.3115455586 0 2.8539114959 -0.7656285759 1.7973621304 0 2.1902169052 -1.4754353488 1.5999971571 0 0.9888966779 -2.6158084381 1.1691490103 0 1.314931786 -3.2376369756 0.5070543797 0 -0.6126600942 1.3481111841 1.2036345595 0 -1.0118508132 1.9076214832 0.5056782403 0 -0.8479118779 0.4301368376 0.9328146863 0 -0.6129612604 0.3731671529 -2.1924215774 0 -0.9533309296 0.1855870462 -3.076178779 0 -1.0515424742 1.2015980192 -1.9007128093 0 2.0135246528 1.0408533462 -1.8206496137 0 2.5920821522 0.3033188994 -2.0537921736 0 1.100534389 0.7483548291 -2.0515023611 0 2.8956292359 -0.7019609341 2.7602805249 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:-3.6067,-2.1722,.2739;-3.621,-3.1038,.0185;-3.9029,-2.1658,1.1935;2.2859,.5202,1.1885;-2.6149,2.8045,-1.0723;.2507,-2.1297,.7331;-1.045,-1.1358,.1101;-.9425,-.755,-.7866;1.8921,1.3542,.7376;.8794,1.3772,.9477;-1.9508,-1.5125,.1529;1.9801,1.2288,-.2717;-1.6588,2.6678,-1.0364;-1.2678,3.5078,-1.3115;2.8539,-.7656,1.7974;2.1902,-1.4754,1.6;.9889,-2.6158,1.1691;1.3149,-3.2376,.5071;-.6127,1.3481,1.2036;-1.0119,1.9076,.5057;-.8479,.4301,.9328;-.613,.3732,-2.1924;-.9533,.1856,-3.0762;-1.0515,1.2016,-1.9007;2.0135,1.0409,-1.8207;2.5921,.3033,-2.0538;1.1005,.7484,-2.0515;2.8956,-.702,2.7603; 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/ CONF207 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 45 598.7022664631 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) -0.0242753967 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966059 0.000000 0.966171 1.529710 0.000000 6.542812 7.028021 6.746507 0.000000 5.250095 6.091775 5.612197 5.860633 0.000000 3.884904 4.055791 4.179171 3.372123 5.984778 0.000000 2.768299 3.243006 3.225247 3.872970 4.403241 1.747811 0.000000 3.198620 3.652281 3.830798 3.993683 3.943143 2.371316 0.979580 0.000000 6.548866 7.126340 6.795595 1.026679 5.068700 3.851222 3.901314 3.847939 0.000000 5.760033 6.418444 5.956830 1.664554 4.281071 3.569307 3.274162 3.297487 1.034510 0.000000 1.786605 2.310805 2.306591 4.811839 4.536306 2.358898 0.981950 1.572582 4.829864 4.122162 0.000000 6.563354 7.087174 6.948390 1.651631 4.923190 3.909012 3.858565 3.569646 1.020815 1.649399 4.811152 0.000000 5.379354 6.186646 5.776923 5.012323 0.966488 5.458387 4.019815 3.505873 4.181078 3.470583 4.355981 3.987131 0.000000 6.344063 7.142824 6.738647 5.273040 1.538392 6.186143 4.861480 4.307313 4.338391 3.775456 5.273929 4.101701 0.966522 0.000000 6.785241 7.110255 6.926727 1.531878 7.133630 3.125705 4.264426 4.592350 2.557747 3.035216 5.132994 3.003725 6.339064 6.701956 0.000000 5.987386 6.238815 6.145553 2.039836 6.967649 2.222896 3.577950 4.003595 2.973153 3.206477 4.386776 3.295514 6.239589 6.728139 0.991599 0.000000 4.702992 4.776313 4.912500 3.393659 6.884120 0.985567 2.729237 3.319317 4.094281 4.000680 3.300331 4.223719 6.308076 6.981793 2.701129 1.711506 0.000000 5.041062 4.961839 5.370816 3.940597 7.378706 1.552815 3.185059 3.596264 4.633727 4.656281 3.710374 4.582392 6.789702 7.448429 3.184993 2.250778 0.965059 0.000000 4.713988 5.502189 4.813882 3.014492 3.363016 3.614133 2.748174 2.914226 2.547721 1.514110 3.328312 2.985492 2.802507 3.379306 4.103356 3.998204 4.275375 5.022939 0.000000 4.840689 5.670910 5.042240 3.642284 2.421602 4.236245 3.069190 2.960433 2.965256 2.013323 3.564141 3.164931 1.837014 2.434845 4.874303 4.784960 4.990451 5.646911 0.979565 0.000000 3.849361 4.584170 4.017445 3.145484 3.574951 2.792776 1.779831 2.090391 2.898192 1.969966 2.366097 3.175906 3.089144 3.832185 3.985071 3.647816 3.564758 4.279221 0.985578 1.546700 0.000000 4.639427 5.101512 5.360472 4.455968 3.342730 3.945784 2.786634 1.832416 3.977756 3.618802 3.293307 3.338479 2.774084 3.321272 5.406888 5.065331 4.774943 4.903249 3.533230 3.129442 3.134573 0.000000 4.880845 5.245298 5.697306 5.365827 3.692572 4.617488 3.450647 2.475298 4.899669 4.579369 3.782212 4.190307 3.289336 3.774931 6.257101 5.874309 5.444527 5.450049 4.447957 3.974736 4.017829 0.965435 0.000000 4.758202 5.368578 5.389243 4.598484 2.387400 4.441915 3.083325 2.254197 3.955845 3.445705 3.520231 3.441713 1.807086 2.390101 5.726981 5.470876 5.306603 5.577127 3.138639 2.508139 2.943721 0.981705 1.556806 0.000000 6.804278 7.232431 7.373731 3.066012 5.009281 4.436429 4.221405 3.610059 2.580214 3.010531 5.111779 1.560702 4.092437 4.136692 4.130331 4.250147 4.833212 4.920540 4.017157 3.913564 4.017756 2.735406 3.333177 3.070323 0.000000 7.069064 7.382735 7.669832 3.263962 5.859352 4.378212 4.470118 3.901185 3.063691 3.618800 5.366978 2.099303 4.969502 5.071338 4.005321 4.083582 4.634529 4.552737 4.687515 4.702447 4.557353 3.208800 3.691760 3.755841 0.965941 0.000000 6.007955 6.435564 6.637531 3.457584 4.357878 4.093865 3.581336 2.834454 2.961856 3.072415 4.391054 2.042623 3.511222 3.710959 4.492242 4.412040 4.658611 4.741340 3.727017 3.513580 3.578247 1.759742 2.363267 2.204450 0.986103 1.556527 0.000000 7.115100 7.466764 7.128641 2.082267 7.572968 3.625388 4.768660 5.226310 3.053909 3.416679 5.562701 3.709303 6.820082 7.185833 0.965922 1.562731 3.135306 3.742364 4.351326 5.211675 4.316871 6.164038 7.047446 6.397543 4.980003 4.927274 5.336575 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:-3.7327,1.9449,-.0655;-3.9268,2.6247,.5929;-3.8342,2.3916,-.9161;2.5383,.1877,-.6942;-2.3524,-3.0192,-1.0738;.1063,2.2158,.4648;-1.1378,1.0174,.1989;-1.1659,.2425,.7976;2.1812,-.768,-.8093;1.2446,-.704,-1.2438;-2.0598,1.3466,.1231;2.0464,-1.1605,.1234;-1.437,-2.8633,-.806;-.9968,-3.7204,-.8815;3.0335,1.6171,-.4534;2.252,2.1204,-.1082;.8425,2.8695,.5095;.9396,3.0852,1.4451;-.155,-.5817,-1.8085;-.6049,-1.4226,-1.585;-.5646,.0742,-1.1974;-.9727,-1.4291,1.5227;-1.5063,-1.714,2.2752;-1.2247,-2.0108,.7731;1.7416,-1.7689,1.5279;2.1537,-1.234,2.2186;.7693,-1.6491,1.6408;3.2763,2.0427,-1.2858; 0.6842668 0.6018084 0.4169093 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.17D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.774664202773 -688.791479784030 -0.016815581257 -688.791543359700 -0.000063575670 -688.791555719117 -0.000012359417 -688.791562056339 -0.000006337222 -688.791562106645 -0.000000050306 -688.791562135933 -0.000000029288 -688.791562135984 -0.000000000052 -688.791562136110 -0.000000000126 -688.791562136 9 6.862945032810e+02 -2.812199484366e+03 8.384229952903e+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. PT2307.900S Tue Aug 1 13:14:09 2023 -19.17149 -19.14943 -19.14026 -19.13772 -19.13693 -19.13508 -19.12844 -19.12620 -19.12404 -1.07605 -1.03943 -1.02975 -1.02854 -1.02503 -1.02011 -1.01463 -1.00841 -1.00024 -0.57125 -0.56738 -0.55156 -0.54936 -0.54222 -0.54072 -0.54025 -0.53972 -0.53520 -0.52912 -0.44379 -0.44202 -0.42852 -0.42405 -0.41097 -0.40281 -0.39908 -0.39246 -0.37957 -0.34423 -0.33967 -0.33789 -0.33658 -0.33447 -0.33229 -0.32799 -0.32425 -0.00176 0.02689 0.03051 0.04792 0.06034 0.07175 0.07980 0.09364 0.10260 0.11294 0.11630 0.12280 0.12346 0.13173 0.13631 0.13912 0.14373 0.15612 0.16161 0.16337 0.16697 0.17506 0.18288 0.18824 0.19260 0.20062 0.20181 0.21349 0.21815 0.22503 0.22777 0.23053 0.24102 0.25065 0.25272 0.26297 0.26469 0.26731 0.27294 0.27451 0.28082 0.28814 0.29217 0.30011 0.30752 0.31247 0.32267 0.33192 0.35152 0.37267 0.39048 0.41324 0.42487 0.44209 0.45126 0.46942 0.47103 0.47734 0.49222 0.50063 0.50276 0.51123 0.51707 0.52153 0.53100 0.53321 0.55358 0.56090 0.56575 0.57377 0.58119 0.58659 0.60018 0.61000 0.62029 0.62942 0.63893 0.64617 0.65912 0.67002 0.68093 0.69471 0.70783 0.71221 0.71727 0.73027 0.74643 0.75232 0.75879 0.76989 0.77997 0.79468 0.79985 0.81460 0.82082 0.84030 0.84371 0.84802 0.85885 0.86466 0.87177 0.88146 0.88459 0.89100 0.90384 0.91608 0.91939 0.92394 0.92558 0.93175 0.94234 0.95061 0.95984 0.96587 0.96787 0.97395 0.98409 0.99073 1.00743 1.00942 1.01667 1.02040 1.03220 1.03499 1.04809 1.05438 1.06200 1.07374 1.08159 1.08755 1.09361 1.10534 1.11195 1.11803 1.12030 1.14124 1.14449 1.15322 1.15734 1.16380 1.16889 1.17999 1.18530 1.19681 1.20517 1.21602 1.22085 1.23364 1.24113 1.26266 1.27535 1.27937 1.28797 1.29770 1.30966 1.32178 1.33115 1.34758 1.35042 1.37303 1.37655 1.39166 1.40733 1.44011 1.44589 1.44888 1.45765 1.48777 1.49961 1.50447 1.52313 1.53089 1.53426 1.53924 1.55117 1.56543 1.57334 1.58030 1.59076 1.60380 1.61147 1.62685 1.64585 1.66809 1.68089 1.70753 1.72108 1.72991 1.74292 1.76981 1.77844 1.78889 1.81835 1.83554 1.84227 1.88267 1.93173 1.95727 2.00259 2.01932 2.04571 2.06622 2.14143 2.18295 2.22036 2.22990 2.24277 2.25111 2.30068 2.33207 2.34726 2.37231 2.67638 2.69156 2.69621 2.71687 2.73498 2.74457 2.75777 2.76942 2.77811 2.80688 2.82201 2.83040 2.83496 2.86079 2.91412 2.93181 2.94896 2.98936 3.02576 3.10029 3.10734 3.11597 3.12290 3.13473 3.15500 3.16447 3.18230 3.19433 3.22032 3.23301 3.23743 3.25795 3.27087 3.29369 3.30612 3.30924 3.32316 3.33150 3.34547 3.35073 3.36002 3.36277 3.36973 3.39309 3.40619 3.42101 3.43058 3.44145 3.44693 3.46073 3.47356 3.47798 3.48998 3.49411 3.50444 3.51426 3.52721 3.54900 3.56821 3.57781 3.58903 3.59594 3.61776 3.64775 3.66273 3.72110 3.78383 3.80444 3.80872 3.85418 3.90663 3.95469 3.97048 3.97390 3.98205 4.00865 4.01680 4.02124 4.03440 4.03889 4.04058 4.05309 4.10885 4.13729 4.16187 4.16951 4.17849 4.19552 4.20892 4.22113 4.22887 4.25018 4.27351 4.28903 4.29724 4.30918 4.34444 4.37667 4.38569 4.38975 4.41211 4.45511 4.55935 4.56308 4.61273 4.62714 4.63931 4.66111 4.67641 4.71260 4.74242 4.75217 4.76003 4.83363 4.83531 4.85074 4.85381 4.87182 4.89655 4.90731 4.92174 5.03820 5.06931 5.07115 5.08770 5.09711 5.10222 5.12412 5.12790 5.14780 5.15073 5.15809 5.18080 5.19495 5.21371 5.21975 5.22645 5.23796 5.26497 5.26848 5.28412 5.28911 5.29627 5.30903 5.32275 5.34198 5.36094 5.36571 5.37684 5.38678 5.39968 5.40673 5.41653 5.42737 5.43168 5.44431 5.45478 5.46813 5.47790 5.48174 5.48605 5.52900 5.54428 5.55236 5.55675 5.55997 5.57191 5.57599 5.58139 5.58519 5.58593 5.59792 5.61399 5.61983 5.63796 5.64172 5.67399 5.69065 5.70355 5.71275 5.71956 5.72849 5.74244 5.75715 5.77811 5.79334 5.84146 5.86933 5.87636 5.91731 5.94703 5.97597 6.73707 6.76399 6.92543 6.93480 6.94220 6.96410 6.97016 6.98199 6.98276 6.99061 6.99750 7.00159 7.02015 7.02615 7.03212 7.05721 7.08247 7.10714 7.17558 14.36556 14.37180 14.37828 14.38509 14.38789 14.39425 14.39563 14.40025 14.40419 14.40735 14.40765 14.41270 14.41735 14.42058 14.42458 14.42747 14.43389 14.43911 14.44603 14.44818 14.45191 14.46648 14.47927 14.48130 14.49436 14.50264 14.56230 14.63994 14.65009 14.66320 14.66498 14.67430 14.68138 14.68788 14.70573 14.85339 14.87599 15.03761 15.04489 15.05558 15.05807 15.05922 15.06307 15.06596 15.06899 49.95981 49.98431 49.99027 50.00744 50.01447 50.03737 50.04779 50.06984 50.08773 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 -0.624132 0.305222 0.301928 0.640508 0.291064 0.507250 -0.922950 0.430535 -0.891472 0.640176 0.512114 0.599460 -0.588297 0.290798 -0.838996 0.528068 -0.814461 0.298181 -0.880018 0.434865 0.451553 -0.739869 0.308069 0.460761 -0.803737 0.299016 0.498361 0.306001 1.00000 -5.8419 -2.5957 3.0125 7.0669 -33.6137 -24.4647 -45.0291 4.6783 0.0768 2.6689 0.7555 9.9045 -10.6599 4.6783 0.0768 2.6689 -66.1758 -53.0334 43.4806 -91.6764 42.0974 -12.9136 -2.5085 6.3534 -15.1965 -10.2219 -1334.9407 -908.0373 -406.8928 -114.9543 -8.7412 41.0790 130.5962 -0.7764 -28.9782 -179.2083 -204.7395 -194.6699 -37.1584 6.4436 38.2183 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF207 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7915621 RMSD=4.478e-09 Dipole=-1.9615958,-0.0009541,-1.9703619 Quadrupole=0.2473772,4.5287236,-4.7761008,-2.5076427,3.6673408,-5.7693944 PG=C01 [X(H19O9)] 0 -3.6067365176 -2.1722201111 0.2738713583 0 -3.6209785683 -3.1037945833 0.0184585465 0 -3.9028897534 -2.1658244549 1.1935123159 0 2.2858675556 0.5201785982 1.1885294649 0 -2.6149125197 2.8044900666 -1.0722872303 0 0.2506905911 -2.1297070133 0.73314413 0 -1.0450028405 -1.135791547 0.1101236238 0 -0.9425164312 -0.7549809239 -0.7865686722 0 1.8920631305 1.3542259894 0.7375821472 0 0.8793819803 1.3772374626 0.9477191876 0 -1.950828491 -1.5124587737 0.152871457 0 1.9801016908 1.2288435323 -0.2716710666 0 -1.6588062131 2.6678297823 -1.0364474902 0 -1.2677962224 3.5078280763 -1.3115455586 0 2.8539114959 -0.7656285759 1.7973621304 0 2.1902169052 -1.4754353488 1.5999971571 0 0.9888966779 -2.6158084381 1.1691490103 0 1.314931786 -3.2376369756 0.5070543797 0 -0.6126600942 1.3481111841 1.2036345595 0 -1.0118508132 1.9076214832 0.5056782403 0 -0.8479118779 0.4301368376 0.9328146863 0 -0.6129612604 0.3731671529 -2.1924215774 0 -0.9533309296 0.1855870462 -3.076178779 0 -1.0515424742 1.2015980192 -1.9007128093 0 2.0135246528 1.0408533462 -1.8206496137 0 2.5920821522 0.3033188994 -2.0537921736 0 1.100534389 0.7483548291 -2.0515023611 0 2.8956292359 -0.7019609341 2.7602805249