Gaussian 16 GINC-CIBELES07 LAMSABHI Optimization basicity/ CONF203 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8124,-1.8407,.3355;-2.3008,-2.1749,-.4559;-1.9954,-2.4753,1.0366;.4242,1.1733,1.4987;1.8702,.3944,-2.7727;-.0433,-1.7795,.0537;3.5947,.9597,-.1207;3.041,.7397,.6488;-.3144,1.8388,1.2673;-1.2183,1.3278,1.2416;4.2183,.2296,-.1805;-.1225,2.1812,.3094;1.5757,.4414,-1.8574;2.3828,.6333,-1.324;1.5698,.1695,1.7054;1.6439,-.1642,2.6064;.9285,-1.7034,-.0328;1.0714,-1.1302,-.8044;-2.5003,.613,1.151;-2.2964,-.3066,.8487;-2.861,.515,2.039;-3.1054,-2.7466,-1.8376;-2.9801,-3.7012,-1.8568;-4.0503,-2.6362,-1.6894;.1672,2.5932,-1.0919;.8154,3.3053,-1.0574;.6575,1.821,-1.4678;1.3325,-.6106,1.1283; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228873/Gau-1738.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228873/" 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/ CONF203 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 9 15 13 17 8 11 14 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 27 0.9882 0.9632 1.7924 1.6885 1.6981 1.0207 1.5371 0.9627 0.9786 0.9733 0.962 1.7387 1.0387 1.0352 1.4707 1.4891 0.9862 1.7024 0.9636 0.999 0.9718 1.6448 0.9892 0.9634 0.9629 0.9629 0.9636 0.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 3 3 6 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 2 2 23 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 20 6 20 20 11 14 14 10 12 12 14 27 27 16 28 28 18 28 28 20 21 21 23 24 24 26 27 27 105.4379 111.9278 114.1393 108.9284 108.8414 107.4425 104.2661 96.2052 105.4485 108.3319 106.943 107.5297 105.8662 114.9703 99.2057 114.155 104.7903 106.7387 105.1924 103.4863 97.6131 106.9173 108.6012 105.3259 106.7609 107.5287 104.1517 107.5532 103.7755 104.9052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 9 1 9 9 7 1 13 15 1 9 1 9 9 7 1 13 15 2 4 6 10 12 14 20 27 28 2 4 6 10 12 14 20 27 28 22 15 17 19 25 13 19 25 17 22 15 17 19 25 13 19 25 17 5 1 4 6 1 4 4 1 7 5 1 4 6 1 4 4 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.7213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.0939 175.9704 179.6112 177.161 169.0409 175.2546 176.6306 173.5662 179.4559 174.639 177.5861 182.138 181.7495 181.9526 179.4523 171.2237 187.9365 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 2 2 3 3 20 20 2 2 3 3 6 6 3 3 6 6 20 20 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 4 4 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 17 17 17 17 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 27 5 27 16 28 16 28 20 21 20 21 26 27 26 27 12 26 12 26 6 18 6 18 57.2726 158.4874 174.1528 -84.6324 -68.9739 32.241 -128.1306 117.284 113.2214 -1.364 -3.9584 -118.5438 -41.1665 70.3151 76.9861 -171.5323 -161.1266 -49.645 -167.8544 71.9155 -62.1519 177.618 -74.6642 42.1264 171.005 -72.2043 -30.7362 82.8031 84.1062 -162.3544 -83.8473 26.7317 160.9487 -88.4722 176.5268 -72.7551 -71.3695 39.3486 -40.5576 66.1475 81.8926 -171.4024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 600.0590526813 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= 1.49D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 104 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00096 0.00111 0.00242 0.00318 0.00327 0.00406 0.00499 0.00642 0.00765 0.00856 0.01234 0.01371 0.01481 0.01557 0.01680 0.01770 0.01954 0.02047 0.02257 0.02307 0.02502 0.02570 0.03248 0.03357 0.03461 0.03638 0.03836 0.04109 0.04232 0.04950 0.05055 0.05353 0.05983 0.06118 0.06452 0.06893 0.06959 0.07163 0.07349 0.07647 0.07826 0.08386 0.08623 0.09154 0.09290 0.09927 0.10321 0.10505 0.11186 0.11877 0.13756 0.14712 0.15391 0.15941 0.17463 0.35145 0.37765 0.39740 0.41951 0.43621 0.47540 0.49239 0.50002 0.50568 0.52228 0.53500 0.54104 0.54688 0.54836 0.55059 0.55716 0.55831 0.56373 0.57882 0.73368 0.93023 2.15602 -3.61375046e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 1.86421 1.82485 3.42601 3.27873 3.30276 1.92276 2.96609 1.82407 1.85242 1.85037 1.82413 3.35546 1.94436 1.94226 2.88019 2.89470 1.86356 3.29638 1.82498 1.88160 1.84843 3.21047 1.86787 1.82551 1.82576 1.82575 1.82577 1.86662 1.85078 1.83526 1.88692 2.02446 2.00632 1.84918 1.83544 1.68388 1.94073 1.87477 1.86801 1.88140 1.85902 2.06278 1.78601 2.00582 1.79336 1.86998 1.83480 1.87121 1.69624 1.83022 1.93168 1.84826 1.94391 1.93573 1.82860 1.92955 1.85406 1.84229 3.04189 3.07175 3.08254 3.10207 3.09001 2.88888 3.02415 3.06840 2.98410 3.21659 3.04969 3.17449 3.16745 3.16199 3.17391 3.04425 3.01179 3.31196 0.35446 2.12780 2.40080 -2.10905 -1.63107 0.14226 -1.48045 2.76998 2.72455 0.69180 0.45355 -1.57920 -0.66002 1.39867 1.50449 -2.72000 -2.84527 -0.78657 -2.80815 1.27728 -0.93268 -3.13043 -1.15249 0.86814 -3.13865 -1.11802 -0.94145 1.04101 1.05232 3.03478 -1.77373 0.21807 2.51438 -1.77702 -3.10275 -1.07976 -1.06076 0.96223 -0.59865 1.26425 1.54201 -2.87828 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00029 -0.00006 -0.00002 0.00000 -0.00006 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00004 -0.00000 0.00009 -0.00008 -0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00051 0.00002 0.00012 -0.00009 0.00042 0.00002 -0.00002 0.00029 0.00005 0.00003 0.00008 -0.00000 0.00014 -0.00005 0.00016 0.00002 0.00002 0.00004 -0.00025 0.00001 -0.00017 0.00013 -0.00000 -0.00005 0.00014 -0.00001 0.00018 -0.00002 0.00006 -0.00011 0.00019 -0.00005 -0.00004 0.00005 0.00008 -0.00003 -0.00016 -0.00004 -0.00018 0.00009 -0.00009 0.00003 0.00002 -0.00012 0.00001 -0.00002 0.00006 0.00052 0.00047 0.00022 0.00017 0.00053 0.00048 -0.00009 -0.00015 -0.00002 -0.00008 -0.00049 -0.00055 0.00035 0.00041 0.00012 0.00018 0.00040 0.00046 0.00019 0.00008 0.00027 0.00016 0.00003 0.00017 -0.00015 -0.00000 0.00043 0.00039 0.00050 0.00047 -0.00015 -0.00002 -0.00027 -0.00014 -0.00014 0.00008 -0.00007 0.00014 -0.00026 -0.00027 -0.00005 -0.00005 0.00000 -0.00001 0.00001 -0.00011 -0.00012 -0.00004 0.00014 -0.00002 -0.00003 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00009 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00012 -0.00008 -0.00017 0.00009 0.00004 0.00002 0.00010 -0.00000 -0.00003 0.00004 -0.00000 0.00000 -0.00012 0.00010 0.00006 -0.00006 -0.00004 -0.00000 0.00017 0.00009 -0.00000 0.00012 0.00004 0.00012 0.00003 -0.00000 -0.00015 0.00006 -0.00001 0.00019 -0.00004 -0.00014 0.00008 -0.00003 -0.00001 0.00001 -0.00007 -0.00003 -0.00000 -0.00004 -0.00018 0.00009 0.00002 -0.00001 -0.00004 0.00007 0.00006 0.00001 0.00017 0.00007 0.00022 0.00004 0.00019 -0.00036 -0.00052 -0.00037 -0.00053 -0.00024 -0.00041 -0.00035 -0.00029 -0.00044 -0.00039 -0.00033 -0.00028 -0.00034 -0.00024 -0.00027 -0.00017 0.00007 0.00000 0.00008 0.00001 0.00002 0.00015 0.00007 0.00020 -0.00010 -0.00014 -0.00008 -0.00012 0.00018 0.00006 0.00021 0.00009 -0.00002 0.00003 -0.00001 0.00004 0.00002 -0.00000 -0.00028 -0.00017 -0.00014 -0.00004 0.00007 -0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00003 -0.00000 0.00010 -0.00006 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00039 -0.00007 -0.00005 -0.00000 0.00046 0.00004 0.00007 0.00029 0.00002 0.00007 0.00008 -0.00000 0.00002 0.00005 0.00022 -0.00004 -0.00001 0.00003 -0.00007 0.00010 -0.00017 0.00025 0.00004 0.00007 0.00017 -0.00001 0.00003 0.00004 0.00005 0.00009 0.00015 -0.00019 0.00004 0.00002 0.00007 -0.00001 -0.00023 -0.00007 -0.00018 0.00005 -0.00027 0.00013 0.00003 -0.00013 -0.00003 0.00005 0.00012 0.00053 0.00063 0.00029 0.00039 0.00057 0.00067 -0.00045 -0.00067 -0.00039 -0.00061 -0.00073 -0.00095 0.00000 0.00012 -0.00032 -0.00021 0.00007 0.00018 -0.00015 -0.00016 -0.00000 -0.00001 0.00010 0.00018 -0.00007 0.00001 0.00045 0.00054 0.00057 0.00067 -0.00025 -0.00016 -0.00034 -0.00025 0.00004 0.00014 0.00013 0.00023 -0.00028 -0.00024 -0.00006 -0.00001 1.86423 1.82485 3.42573 3.27856 3.30262 1.92272 2.96617 1.82406 1.85243 1.85037 1.82412 3.35541 1.94433 1.94226 2.88029 2.89464 1.86356 3.29638 1.82498 1.88161 1.84843 3.21050 1.86788 1.82550 1.82575 1.82574 1.82576 1.86660 1.85077 1.83487 1.88685 2.02441 2.00631 1.84965 1.83548 1.68396 1.94102 1.87480 1.86808 1.88148 1.85902 2.06280 1.78606 2.00604 1.79332 1.86997 1.83483 1.87114 1.69635 1.83005 1.93193 1.84830 1.94398 1.93590 1.82859 1.92958 1.85411 1.84234 3.04197 3.07190 3.08235 3.10211 3.09004 2.88895 3.02413 3.06817 2.98403 3.21641 3.04974 3.17422 3.16758 3.16202 3.17378 3.04422 3.01184 3.31208 0.35500 2.12843 2.40109 -2.10866 -1.63050 0.14293 -1.48090 2.76931 2.72417 0.69119 0.45282 -1.58015 -0.66002 1.39879 1.50417 -2.72021 -2.84520 -0.78640 -2.80830 1.27712 -0.93268 -3.13044 -1.15239 0.86832 -3.13872 -1.11801 -0.94100 1.04156 1.05290 3.03545 -1.77397 0.21791 2.51403 -1.77727 -3.10271 -1.07962 -1.06062 0.96247 -0.59893 1.26401 1.54195 -2.87829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001683 0.000485 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.806818e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 9 15 13 17 8 11 14 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 27 0.9865 0.9657 1.813 1.735 1.7477 1.0175 1.5696 0.9653 0.9803 0.9792 0.9653 1.7756 1.0289 1.0278 1.5241 1.5318 0.9862 1.7444 0.9657 0.9957 0.9781 1.6989 0.9884 0.966 0.9662 0.9661 0.9662 0.9878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 3 3 6 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 2 2 23 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 20 6 20 20 11 14 14 10 12 12 14 27 27 16 28 28 18 28 28 20 21 21 23 24 24 26 27 27 106.0419 105.1528 108.1123 115.993 114.9535 105.9504 105.1631 96.4794 111.1955 107.4164 107.0293 107.7962 106.514 118.1888 102.3309 114.9251 102.7517 107.1421 105.1263 107.2127 97.1876 104.8636 110.6773 105.8974 111.378 110.9094 104.7712 110.5553 106.23 105.5552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 9 1 9 9 7 1 13 15 1 9 1 9 9 7 1 13 2 4 6 10 12 14 20 27 28 2 4 6 10 12 14 20 27 22 15 17 19 25 13 19 25 17 22 15 17 19 25 13 19 25 5 1 4 6 1 4 4 1 7 5 1 4 6 1 4 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.2872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.9981 176.6165 177.7357 177.0446 165.5208 173.2709 175.8065 170.9766 184.2972 174.7344 181.8848 181.4816 181.1686 181.8516 174.4228 172.5628 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 2 2 3 3 20 20 2 2 3 3 6 6 3 3 6 6 20 20 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 4 4 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 17 17 17 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 27 5 27 16 28 16 28 20 21 20 21 26 27 26 27 12 26 12 26 6 18 6 20.3093 121.9139 137.5558 -120.8396 -93.4535 8.1511 -84.8237 158.7083 156.1054 39.6374 25.9863 -90.4817 -37.8165 80.1381 86.2011 -155.8443 -163.022 -45.0674 -160.8953 73.183 -53.4388 -179.3606 -66.0328 49.7405 -179.8313 -64.0579 -53.9411 59.6457 60.2935 173.8804 -101.6271 12.4943 144.0631 -101.8156 -177.7746 -61.8657 -60.7769 55.132 -34.3 72.4362 88.3507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0247373232 PCM SMD-Coulomb. 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3.279982 4.625391 0.000000 5.540990 5.841199 6.322225 2.722851 3.673580 4.064264 0.979172 0.000000 4.003501 4.277072 4.871039 1.017480 4.962602 3.752918 4.162212 3.530950 0.000000 3.334978 3.676796 4.135237 1.649432 5.413196 3.502131 4.985666 4.299130 1.028911 0.000000 6.653337 6.867984 7.391341 4.252369 3.647590 5.015103 0.965287 1.544349 5.013562 5.787529 0.000000 4.002643 4.047285 4.943478 1.644433 4.214914 3.715959 3.918347 3.493993 1.027798 1.661761 4.827444 0.000000 4.483681 4.295266 5.303451 3.737451 0.965259 3.251605 2.741256 2.936388 4.045593 4.508593 3.260951 3.366751 0.000000 5.082911 5.037631 5.907189 3.564143 1.563770 3.681507 1.775633 2.122274 4.023594 4.653023 2.307389 3.463199 0.986154 0.000000 4.355161 4.892783 5.059475 1.569590 4.534459 3.114256 2.791195 1.836034 2.582976 3.051229 3.270343 2.993777 3.615158 3.216957 0.000000 4.768210 5.439890 5.352352 2.161918 5.439719 3.609877 3.482609 2.505452 3.144688 3.480303 3.803110 3.756032 4.538472 4.114567 0.965738 0.000000 2.791780 3.189147 3.346904 3.294145 3.498620 0.980260 3.877087 3.354604 3.912762 3.902453 4.152972 3.855076 2.809265 3.056923 2.678843 3.211818 0.000000 3.168060 3.290594 3.853853 3.339781 2.526691 1.555023 3.395477 3.083413 3.860742 4.007975 3.743957 3.559317 1.855020 2.236058 2.893875 3.633093 0.978147 0.000000 2.716400 3.143922 3.283253 3.011999 6.280505 3.611423 6.292439 5.572652 2.552363 1.524133 7.028768 3.010544 5.434818 5.757656 4.122817 4.389922 4.308051 4.601138 0.000000 1.735029 2.246713 2.314422 3.209345 5.822732 2.833019 6.173598 5.479182 2.949596 2.018137 6.844483 3.232675 5.024549 5.449956 4.058456 4.379350 3.646853 3.992485 0.988434 0.000000 3.181248 3.796188 3.554371 3.337137 7.004461 4.012722 6.715728 5.907663 3.041713 2.072668 7.395094 3.710677 6.124369 6.362354 4.278031 4.330449 4.672450 5.120646 0.966020 1.559901 0.000000 2.729472 1.747747 3.198384 5.346379 4.566088 3.581178 6.767072 6.534412 5.046149 4.618787 7.385384 4.487169 4.324606 5.235174 5.985332 6.696552 4.282206 3.996608 4.302376 3.616888 5.126735 0.000000 3.234029 2.284537 3.496663 6.153473 4.814963 3.989489 7.296255 7.114755 5.933240 5.517678 7.832822 5.368931 4.727761 5.680200 6.640198 7.339901 4.643846 4.360941 5.153861 4.391876 5.924809 0.966151 0.000000 3.214508 2.278888 3.616112 5.758416 5.354479 4.345601 7.459922 7.207762 5.305837 4.795338 8.139619 4.765426 5.094564 5.980511 6.583359 7.273237 5.104576 4.851915 4.324378 3.767461 5.161868 0.966145 1.530642 0.000000 4.393471 4.103646 5.352584 3.002972 3.329950 4.085517 4.026717 3.947399 2.558663 3.020697 4.928484 1.531810 2.725156 3.066438 4.006362 4.903307 4.183402 3.566218 4.067636 4.073321 4.915172 3.945092 4.749165 4.246673 0.000000 5.357516 5.059504 6.317446 3.512498 3.635828 4.979869 4.072494 4.150285 3.051543 3.678846 4.997119 2.078258 3.158427 3.323082 4.500994 5.391453 4.979481 4.306958 4.839146 4.953633 5.655891 4.776029 5.549132 5.017850 0.966153 0.000000 4.273537 3.988784 5.214893 3.107539 2.359087 3.630748 3.418751 3.438888 2.976324 3.460595 4.244586 2.041552 1.744367 2.179460 3.732182 4.683370 3.569836 2.814121 4.482505 4.303070 5.292747 3.855180 4.534376 4.361048 0.987774 1.555954 0.000000 3.636901 4.181333 4.298679 2.035915 4.093926 2.198371 3.056390 2.224316 2.935766 3.182412 3.446439 3.184711 3.203882 3.004489 0.995700 1.578261 1.698909 2.063712 4.003325 3.702478 4.220428 5.333871 5.904243 6.011587 3.992324 4.635562 3.574715 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3683,.1275,-1.2556;2.6422,-.6594,-.7275;3.0199,.214,-1.9631;-.8704,1.7154,.453;-1.5305,-2.9186,.074;.6682,-.2217,-1.7795;-3.6132,-.3871,-.037;-3.0951,.3759,-.3658;-.2811,1.7297,1.2824;.6779,1.9408,.9752;-4.2255,-.6032,-.7512;-.2844,.778,1.6704;-1.3743,-1.9663,.0529;-2.2617,-1.5373,.0201;-1.7379,1.518,-.84;-1.8668,2.3154,-1.3694;-.2702,-.3991,-2.0006;-.561,-1.0749,-1.356;2.1043,2.1857,.4974;2.267,1.4879,-.1835;2.168,3.0297,.0318;2.9419,-2.0304,.3142;3.2756,-2.7865,-.1861;3.6381,-1.8317,.954;-.2596,-.6685,2.1741;-.8512,-.7744,2.9306;-.6507,-1.2187,1.453;-1.1851,.892,-1.3822; 0.8558042 0.5486859 0.4876485 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.59D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 1.93797702e+00 -3.71179630e-01 -1.79382259e+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 0.001557375 0.001101082 -0.000465227 0.000089582 -0.000133633 -0.000368736 -0.000387055 -0.001902453 0.002257397 -0.000972908 0.000781780 -0.000202769 0.000378280 -0.000317305 -0.002786312 -0.003047634 -0.000590914 0.000084549 -0.000041985 0.002678431 -0.001079594 -0.003062100 -0.000523783 0.003141617 -0.000360153 0.001144732 -0.000252662 0.002347827 0.001386522 0.000133258 0.003395111 -0.002410073 -0.000563872 -0.000341222 -0.001066099 0.002287009 -0.001840485 -0.001883294 0.001132602 0.001065499 -0.000016667 0.000545749 0.002175748 0.000596910 -0.000384844 0.000512960 -0.000428164 0.002135350 0.001575061 -0.001965040 0.000210770 0.000973780 0.002459648 -0.002818329 -0.001637467 0.000746415 -0.000668051 0.000326795 -0.001712740 -0.000956932 -0.001991189 0.000212932 0.002534914 0.001304918 0.001630137 -0.001106956 0.001348772 -0.003758889 -0.000772929 -0.003885946 0.001499475 0.000141963 -0.001750414 0.000658499 -0.001212070 0.001306876 0.002918367 -0.000508356 0.000712291 -0.001225247 -0.000885245 0.000247680 0.000119372 0.000427708 0.003885946 0.001582595 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.766905194492 -688.766905611275 -0.000000416783 -688.766905611190 0.000000000085 -688.766905616809 -0.000000005620 -688.766905616856 -0.000000000046 -688.766905617 5 6.863479252753e+02 -2.836258304070e+03 8.504267344773e+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) PT49643.200S Tue Aug 1 13:39:01 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 -0.794680 0.490401 0.326830 0.498959 0.351434 0.402969 -0.685870 0.373829 -0.724556 0.537926 0.316712 0.509044 -0.756805 0.429614 -0.755898 0.348529 -0.692305 0.324753 -0.768386 0.471252 0.335618 -0.646604 0.327304 0.328801 -0.729265 0.325464 0.437197 0.417733 1.00000 -19.17574 -19.14204 -19.14159 -19.13808 -19.13802 -19.13543 -19.13463 -19.12911 -19.11836 -1.08088 -1.03505 -1.03379 -1.03029 -1.02654 -1.01843 -1.01471 -1.01120 -0.99984 -0.57587 -0.57298 -0.55546 -0.54871 -0.54690 -0.54271 -0.54124 -0.54061 -0.53320 -0.52648 -0.44551 -0.43850 -0.42940 -0.41449 -0.41153 -0.40590 -0.40076 -0.39241 -0.38092 -0.34469 -0.34159 -0.33741 -0.33625 -0.33350 -0.33219 -0.32736 -0.32159 -0.00075 0.02639 0.03898 0.05034 0.06156 0.07140 0.07692 0.09953 0.10329 0.10893 0.12014 0.12403 0.12745 0.13654 0.13986 0.14379 0.15245 0.15598 0.16124 0.16294 0.17254 0.17919 0.18553 0.19216 0.20352 0.21159 0.21243 0.21476 0.22202 0.23454 0.23559 0.24354 0.25248 0.25375 0.26119 0.26490 0.27148 0.27784 0.28250 0.28600 0.29201 0.29380 0.29667 0.30421 0.31416 0.32514 0.35035 0.37466 0.38070 0.39595 0.41772 0.45198 0.46112 0.46820 0.48785 0.49541 0.50175 0.51037 0.51891 0.52701 0.53045 0.55103 0.55458 0.56572 0.57030 0.58402 0.58877 0.60568 0.61628 0.62732 0.64951 0.66083 0.68604 0.69033 0.89834 0.92586 0.94501 0.95375 0.96146 0.96674 0.98218 0.99531 1.00197 1.01355 1.02392 1.03013 1.03588 1.04973 1.05272 1.06050 1.06507 1.07094 1.08320 1.09043 1.09184 1.10201 1.11597 1.12042 1.13063 1.13761 1.16673 1.19528 1.20685 1.21996 1.23297 1.26456 1.27169 1.28259 1.29514 1.29880 1.30978 1.32211 1.32531 1.33921 1.34524 1.36510 1.36974 1.39088 1.40839 1.42247 1.43271 1.44869 1.46859 1.48110 1.48987 1.52879 1.55273 1.55678 1.56185 1.57981 1.60277 1.61434 1.62775 1.63586 1.64349 1.65739 1.67386 1.68577 1.69725 1.71618 1.73861 1.75357 1.79750 1.81009 1.83731 1.85394 1.90016 1.97459 2.00803 2.01328 2.02124 2.03336 2.03543 2.05133 2.09092 2.19164 2.24401 2.24754 2.27430 2.27762 2.28180 2.30999 2.33344 2.38181 2.38708 2.40757 2.46238 2.54846 2.56021 2.56784 2.58628 2.59326 2.60287 2.62725 2.63524 2.68137 2.69818 2.71184 2.73044 2.73987 2.77530 2.78208 2.79145 2.82825 2.86010 2.87480 3.06845 3.07628 3.08724 3.09882 3.10371 3.10864 3.11405 3.13462 3.14300 3.14478 3.15078 3.15845 3.16319 3.18024 3.18339 3.19827 3.27638 3.28650 3.29034 3.29083 3.29633 3.30302 3.31722 3.32346 3.33767 3.35151 3.50828 3.66540 3.67414 3.68563 3.70643 3.71040 3.71638 3.72901 3.76887 3.83766 3.87717 3.88281 3.90086 3.91137 3.91734 3.92490 3.94362 3.94866 3.95221 4.95247 4.98661 4.99190 5.00116 5.02795 5.03880 5.04571 5.05815 5.15458 5.36365 5.37680 5.38738 5.39705 5.42849 5.45120 5.46800 5.48603 5.60189 5.63882 5.64594 5.64773 5.66062 5.66986 5.67467 5.73210 5.73411 5.75409 49.84987 49.86859 49.86991 49.89153 49.90851 49.92123 49.92465 49.93278 49.96661 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 -0.738438 0.432721 0.338676 0.493902 0.350421 0.382818 -0.714960 0.388663 -0.655108 0.516583 0.324122 0.482933 -0.735577 0.411845 -0.730989 0.352030 -0.699401 0.339407 -0.733380 0.426934 0.329449 -0.645538 0.330950 0.324941 -0.725420 0.334554 0.424179 0.393683 1.00000 1.20710101e+00 -1.48447652e-01 -9.31444445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0681 -0.3773 -2.3675 3.8937 -17.4648 -27.7049 -54.3331 -4.6806 -3.2569 -9.4744 15.7028 5.4627 -21.1655 -4.6806 -3.2569 -9.4744 84.4036 -8.4449 28.9051 18.8706 -56.6487 -56.2521 0.0152 1.4276 -23.7343 1.2517 -1001.1254 -488.1520 -534.3861 -156.2158 100.2358 -6.9188 -47.7686 -73.6155 -58.3509 -179.4931 -260.7150 -229.5536 -37.8526 -5.0114 -9.4083 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7669056 8.883E-9 1.06E-5 4.9432712,-11.2807835,6.3375123,12.7489744,1.6491497,2.5716203 C01 [X(H19O9)] -0.777148 -1.3090579 0.1706654 -0.000011150 0.000008518 0.000008443 0.000005347 0.000004533 -0.000012262 0.000003311 0.000008533 0.000000751 -0.000021383 0.000006890 -0.000001103 -0.000008654 0.000008666 0.000013749 0.000020227 -0.000006428 -0.000012878 0.000020239 -0.000022067 -0.000015502 -0.000010565 -0.000000819 0.000016539 0.000023409 -0.000007549 -0.000006807 0.000009987 -0.000007036 -0.000000277 -0.000009525 0.000008215 -0.000001185 -0.000003009 0.000012491 0.000003455 0.000005509 -0.000008155 -0.000017424 0.000001319 0.000001034 0.000000119 0.000007105 0.000009165 -0.000005023 0.000004760 -0.000010464 0.000002963 -0.000022427 0.000000369 0.000004337 -0.000007169 -0.000005626 -0.000000671 -0.000003272 -0.000005315 0.000025328 0.000001994 0.000000625 -0.000006006 -0.000005218 0.000004374 -0.000012630 -0.000014007 0.000000145 0.000006898 -0.000004495 0.000012383 0.000003898 0.000011081 -0.000002495 -0.000001374 0.000023607 -0.000010686 -0.000014048 -0.000000887 -0.000012450 0.000010598 -0.000016279 0.000020708 0.000001170 0.000000148 -0.000007560 0.000008943 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7908,-1.9568,.4979;-2.0952,-1.8639,-.4359;-2.168,-2.7853,.8203;.3683,1.2661,1.4366;1.8667,-.3506,-2.7099;.0189,-1.8866,.4157;3.4191,1.1762,-.2569;2.9261,.95,.5584;-.4617,1.7668,1.1271;-1.28,1.2104,1.4088;4.2642,.7168,-.1766;-.4348,1.788,.0999;1.5734,-.1118,-1.8218;2.3362,.3358,-1.3856;1.6434,.4081,1.7551;1.8121,.263,2.6948;.9921,-1.7838,.3595;1.153,-1.341,-.4977;-2.4788,.3418,1.7713;-2.2839,-.5399,1.3694;-2.5177,.195,2.7253;-2.5024,-1.53,-2.1024;-2.5177,-2.3392,-2.6302;-3.3971,-1.1725,-2.1738;-.3922,1.7348,-1.4304;-.084,2.5766,-1.7907;.3051,1.0754,-1.6644;1.418,-.4765,1.3574; Gaussian 16 GINC-CIBELES07 LAMSABHI Optimization basicity/ CONF203 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7908,-1.9568,.4979;-2.0952,-1.8639,-.4359;-2.168,-2.7853,.8203;.3683,1.2661,1.4366;1.8667,-.3506,-2.7099;.0189,-1.8866,.4157;3.4191,1.1762,-.2569;2.9261,.9499,.5584;-.4617,1.7668,1.1271;-1.28,1.2104,1.4088;4.2642,.7168,-.1766;-.4348,1.788,.0999;1.5734,-.1118,-1.8218;2.3362,.3358,-1.3856;1.6434,.4081,1.7551;1.8121,.263,2.6948;.9921,-1.7838,.3595;1.153,-1.341,-.4977;-2.4788,.3418,1.7713;-2.2839,-.5399,1.3694;-2.5177,.195,2.7253;-2.5024,-1.53,-2.1024;-2.5177,-2.3392,-2.6302;-3.3971,-1.1725,-2.1738;-.3922,1.7348,-1.4304;-.084,2.5766,-1.7907;.3051,1.0754,-1.6644;1.418,-.4765,1.3574; Optimization basicity/ CONF203 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/CONF203/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 9 15 13 17 8 11 14 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 27 0.9865 0.9657 1.813 1.735 1.7477 1.0175 1.5696 0.9653 0.9803 0.9792 0.9653 1.7756 1.0289 1.0278 1.5241 1.5318 0.9862 1.7444 0.9657 0.9957 0.9781 1.6989 0.9884 0.966 0.9662 0.9661 0.9662 0.9878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 3 3 6 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 2 2 23 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 20 6 20 20 11 14 14 10 12 12 14 27 27 16 28 28 18 28 28 20 21 21 23 24 24 26 27 27 106.0419 105.1528 108.1123 115.993 114.9535 105.9504 105.1631 96.4794 111.1955 107.4164 107.0293 107.7962 106.514 118.1888 102.3309 114.9251 102.7517 107.1421 105.1263 107.2127 97.1876 104.8636 110.6773 105.8974 111.378 110.9094 104.7712 110.5553 106.23 105.5552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 9 1 9 9 7 1 13 15 1 9 1 9 9 7 1 13 15 2 4 6 10 12 14 20 27 28 2 4 6 10 12 14 20 27 28 22 15 17 19 25 13 19 25 17 22 15 17 19 25 13 19 25 17 5 1 4 6 1 4 4 1 7 5 1 4 6 1 4 4 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.2872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9981 176.6165 177.7357 177.0446 165.5208 173.2709 175.8065 170.9766 184.2972 174.7344 181.8848 181.4816 181.1686 181.8516 174.4228 172.5628 189.7612 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 2 2 3 3 20 20 2 2 3 3 6 6 3 3 6 6 20 20 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 4 4 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 17 17 17 17 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 27 5 27 16 28 16 28 20 21 20 21 26 27 26 27 12 26 12 26 6 18 6 18 20.3093 121.9139 137.5558 -120.8396 -93.4535 8.1511 -84.8237 158.7083 156.1054 39.6374 25.9863 -90.4817 -37.8165 80.1381 86.2011 -155.8443 -163.022 -45.0674 -160.8953 73.183 -53.4388 -179.3606 -66.0328 49.7405 -179.8313 -64.0579 -53.9411 59.6457 60.2935 173.8804 -101.6271 12.4943 144.0631 -101.8156 -177.7746 -61.8657 -60.7769 55.132 -34.3 72.4362 88.3507 -164.9131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00081 0.00093 0.00177 0.00233 0.00272 0.00298 0.00325 0.00397 0.00447 0.00554 0.00586 0.00649 0.00726 0.00886 0.00945 0.01026 0.01074 0.01097 0.01244 0.01250 0.01307 0.01428 0.01448 0.01489 0.01543 0.01610 0.01719 0.01772 0.01828 0.01883 0.01973 0.02002 0.02150 0.02171 0.02292 0.02394 0.02569 0.02707 0.02985 0.03195 0.03251 0.03660 0.04279 0.04725 0.04832 0.05342 0.06032 0.06110 0.06394 0.06598 0.06868 0.07509 0.07976 0.09125 0.13223 0.33684 0.34672 0.35351 0.38298 0.41510 0.43383 0.44119 0.44528 0.45155 0.45542 0.46369 0.49974 0.52292 0.52397 0.52413 0.52491 0.52514 0.52604 0.52644 0.52692 0.59508 2.20623 Angle between quadratic step and forces= 69.98 degrees. 1 2 0.00092414 0.00000052 0.00000031 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 1.86421 1.82485 3.42601 3.27873 3.30276 1.92276 2.96609 1.82407 1.85242 1.85037 1.82413 3.35546 1.94436 1.94226 2.88019 2.89470 1.86356 3.29638 1.82498 1.88160 1.84843 3.21047 1.86787 1.82551 1.82576 1.82575 1.82577 1.86662 1.85078 1.83526 1.88692 2.02446 2.00632 1.84918 1.83544 1.68388 1.94073 1.87477 1.86801 1.88140 1.85902 2.06278 1.78601 2.00582 1.79336 1.86998 1.83480 1.87121 1.69624 1.83022 1.93168 1.84826 1.94391 1.93573 1.82860 1.92955 1.85406 1.84229 3.04189 3.07175 3.08254 3.10207 3.09001 2.88888 3.02415 3.06840 2.98410 3.21659 3.04969 3.17449 3.16745 3.16199 3.17391 3.04425 3.01179 3.31196 0.35446 2.12780 2.40080 -2.10905 -1.63107 0.14226 -1.48045 2.76998 2.72455 0.69180 0.45355 -1.57920 -0.66002 1.39867 1.50449 -2.72000 -2.84527 -0.78657 -2.80815 1.27728 -0.93268 -3.13043 -1.15249 0.86814 -3.13865 -1.11802 -0.94145 1.04101 1.05232 3.03478 -1.77373 0.21807 2.51438 -1.77702 -3.10275 -1.07976 -1.06076 0.96223 -0.59865 1.26425 1.54201 -2.87828 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -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 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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0.00015 0.00029 -0.00070 0.00002 -0.00002 -0.00007 -0.00030 -0.00009 -0.00008 -0.00011 -0.00022 -0.00005 0.00020 0.00000 -0.00012 0.00008 0.00010 0.00010 0.00086 0.00089 -0.00008 -0.00005 0.00030 0.00032 -0.00008 -0.00035 -0.00039 -0.00066 -0.00047 -0.00074 0.00033 0.00052 -0.00111 -0.00092 0.00029 0.00048 -0.00122 -0.00013 -0.00080 0.00029 0.00003 0.00035 -0.00018 0.00014 0.00028 0.00036 0.00050 0.00057 -0.00027 -0.00035 -0.00041 -0.00049 0.00071 0.00044 0.00019 -0.00007 -0.00006 -0.00010 0.00059 0.00055 1.86426 1.82484 3.42596 3.27825 3.30207 1.92261 2.96661 1.82404 1.85238 1.85041 1.82409 3.35512 1.94434 1.94229 2.88034 2.89461 1.86358 3.29632 1.82499 1.88157 1.84840 3.21084 1.86790 1.82548 1.82575 1.82572 1.82574 1.86658 1.85080 1.83428 1.88732 2.02371 2.00615 1.85060 1.83550 1.68426 1.94173 1.87481 1.86817 1.88147 1.85902 2.06202 1.78585 2.00633 1.79349 1.86991 1.83473 1.87092 1.69651 1.82972 1.93218 1.84834 1.94411 1.93590 1.82859 1.92925 1.85418 1.84228 3.04203 3.07204 3.08184 3.10209 3.08999 2.88881 3.02385 3.06831 2.98402 3.21649 3.04947 3.17444 3.16766 3.16199 3.17379 3.04433 3.01189 3.31206 0.35532 2.12868 2.40072 -2.10910 -1.63077 0.14259 -1.48053 2.76963 2.72416 0.69114 0.45308 -1.57995 -0.65969 1.39920 1.50339 -2.72091 -2.84498 -0.78610 -2.80938 1.27715 -0.93348 -3.13014 -1.15246 0.86849 -3.13883 -1.11788 -0.94117 1.04137 1.05282 3.03536 -1.77400 0.21771 2.51397 -1.77751 -3.10204 -1.07932 -1.06057 0.96216 -0.59871 1.26415 1.54260 -2.87773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.003438 0.000924 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.968686e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 610.7292603105 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) -0.0249246497 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986499 0.000000 0.965671 1.559552 0.000000 3.991245 4.401320 4.819323 0.000000 5.123230 4.812261 5.888028 4.696045 0.000000 1.812965 2.279260 2.398733 3.332236 3.942448 0.000000 6.126057 6.299298 6.933179 3.490470 3.279982 4.625391 0.000000 5.540990 5.841199 6.322225 2.722851 3.673580 4.064264 0.979172 0.000000 4.003501 4.277072 4.871039 1.017480 4.962602 3.752918 4.162212 3.530950 0.000000 3.334978 3.676796 4.135237 1.649432 5.413196 3.502131 4.985666 4.299130 1.028911 0.000000 6.653337 6.867984 7.391341 4.252369 3.647590 5.015103 0.965287 1.544349 5.013562 5.787529 0.000000 4.002643 4.047285 4.943478 1.644433 4.214914 3.715959 3.918347 3.493993 1.027798 1.661761 4.827444 0.000000 4.483681 4.295266 5.303451 3.737451 0.965259 3.251605 2.741256 2.936388 4.045593 4.508593 3.260951 3.366751 0.000000 5.082911 5.037631 5.907189 3.564143 1.563770 3.681507 1.775633 2.122274 4.023594 4.653023 2.307389 3.463199 0.986154 0.000000 4.355161 4.892783 5.059475 1.569590 4.534459 3.114256 2.791195 1.836034 2.582976 3.051229 3.270343 2.993777 3.615158 3.216957 0.000000 4.768210 5.439890 5.352352 2.161918 5.439719 3.609877 3.482609 2.505452 3.144688 3.480303 3.803110 3.756032 4.538472 4.114567 0.965738 0.000000 2.791780 3.189147 3.346904 3.294145 3.498620 0.980260 3.877087 3.354604 3.912762 3.902453 4.152972 3.855076 2.809265 3.056923 2.678843 3.211818 0.000000 3.168060 3.290594 3.853853 3.339781 2.526691 1.555023 3.395477 3.083413 3.860742 4.007975 3.743957 3.559317 1.855020 2.236058 2.893875 3.633093 0.978147 0.000000 2.716400 3.143922 3.283253 3.011999 6.280505 3.611423 6.292439 5.572652 2.552363 1.524133 7.028768 3.010544 5.434818 5.757656 4.122817 4.389922 4.308051 4.601138 0.000000 1.735029 2.246713 2.314422 3.209345 5.822732 2.833019 6.173598 5.479182 2.949596 2.018137 6.844483 3.232675 5.024549 5.449956 4.058456 4.379350 3.646853 3.992485 0.988434 0.000000 3.181248 3.796188 3.554371 3.337137 7.004461 4.012722 6.715728 5.907663 3.041713 2.072668 7.395094 3.710677 6.124369 6.362354 4.278031 4.330449 4.672450 5.120646 0.966020 1.559901 0.000000 2.729472 1.747747 3.198384 5.346379 4.566088 3.581178 6.767072 6.534412 5.046149 4.618787 7.385384 4.487169 4.324606 5.235174 5.985332 6.696552 4.282206 3.996608 4.302376 3.616888 5.126735 0.000000 3.234029 2.284537 3.496663 6.153473 4.814963 3.989489 7.296255 7.114755 5.933240 5.517678 7.832822 5.368931 4.727761 5.680200 6.640198 7.339901 4.643846 4.360941 5.153861 4.391876 5.924809 0.966151 0.000000 3.214508 2.278888 3.616112 5.758416 5.354479 4.345601 7.459922 7.207762 5.305837 4.795338 8.139619 4.765426 5.094564 5.980511 6.583359 7.273237 5.104576 4.851915 4.324378 3.767461 5.161868 0.966145 1.530642 0.000000 4.393471 4.103646 5.352584 3.002972 3.329950 4.085517 4.026717 3.947399 2.558663 3.020697 4.928484 1.531810 2.725156 3.066438 4.006362 4.903307 4.183402 3.566218 4.067636 4.073321 4.915172 3.945092 4.749165 4.246673 0.000000 5.357516 5.059504 6.317446 3.512498 3.635828 4.979869 4.072494 4.150285 3.051543 3.678846 4.997119 2.078258 3.158427 3.323082 4.500994 5.391453 4.979481 4.306958 4.839146 4.953633 5.655891 4.776029 5.549132 5.017850 0.966153 0.000000 4.273537 3.988784 5.214893 3.107539 2.359087 3.630748 3.418751 3.438888 2.976324 3.460595 4.244586 2.041552 1.744367 2.179460 3.732182 4.683370 3.569836 2.814121 4.482505 4.303070 5.292747 3.855180 4.534376 4.361048 0.987774 1.555954 0.000000 3.636901 4.181333 4.298679 2.035915 4.093926 2.198371 3.056390 2.224316 2.935766 3.182412 3.446439 3.184711 3.203882 3.004489 0.995700 1.578261 1.698909 2.063712 4.003325 3.702478 4.220428 5.333871 5.904243 6.011587 3.992324 4.635562 3.574715 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3683,.1275,-1.2556;2.6422,-.6594,-.7275;3.0199,.214,-1.9631;-.8704,1.7154,.453;-1.5305,-2.9186,.074;.6682,-.2217,-1.7795;-3.6132,-.3871,-.037;-3.0951,.3759,-.3658;-.2811,1.7297,1.2824;.6779,1.9408,.9752;-4.2255,-.6032,-.7512;-.2844,.778,1.6704;-1.3743,-1.9663,.0529;-2.2617,-1.5373,.0201;-1.7379,1.518,-.84;-1.8668,2.3154,-1.3694;-.2702,-.3991,-2.0006;-.561,-1.0749,-1.356;2.1043,2.1857,.4974;2.267,1.4879,-.1835;2.168,3.0297,.0318;2.9419,-2.0304,.3142;3.2756,-2.7865,-.1861;3.6381,-1.8317,.954;-.2596,-.6685,2.1741;-.8512,-.7744,2.9306;-.6507,-1.2187,1.453;-1.1851,.892,-1.3822; 0.8558042 0.5486859 0.4876485 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= 1.59D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766905616872 -688.766905617 1 6.863479334161e+02 -2.836258295849e+03 8.504267181161e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.65D+01 1.36D+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= 1.24D+00 1.64D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.20D-02 1.34D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.47D-05 6.56D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.20D-08 2.07D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.27D-11 5.72D-07. 5 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.16D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.316 0.603 97.737 0.358 -1.251 92.671 89.078 0.748 91.725 0.160 -1.291 86.961 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4218.200S Tue Aug 1 13:47:50 2023 -19.17574 -19.14204 -19.14159 -19.13809 -19.13802 -19.13542 -19.13463 -19.12911 -19.11836 -1.08088 -1.03505 -1.03379 -1.03029 -1.02654 -1.01843 -1.01471 -1.01120 -0.99984 -0.57587 -0.57299 -0.55546 -0.54871 -0.54690 -0.54271 -0.54124 -0.54061 -0.53320 -0.52648 -0.44551 -0.43850 -0.42940 -0.41449 -0.41153 -0.40590 -0.40076 -0.39241 -0.38092 -0.34469 -0.34159 -0.33741 -0.33625 -0.33350 -0.33219 -0.32736 -0.32159 -0.00075 0.02639 0.03898 0.05034 0.06156 0.07140 0.07692 0.09953 0.10329 0.10893 0.12014 0.12403 0.12745 0.13654 0.13986 0.14379 0.15245 0.15598 0.16124 0.16294 0.17254 0.17919 0.18553 0.19216 0.20352 0.21159 0.21243 0.21476 0.22202 0.23454 0.23559 0.24354 0.25248 0.25375 0.26119 0.26490 0.27148 0.27784 0.28249 0.28600 0.29201 0.29380 0.29667 0.30421 0.31416 0.32514 0.35035 0.37466 0.38070 0.39595 0.41772 0.45198 0.46112 0.46820 0.48785 0.49541 0.50175 0.51037 0.51891 0.52701 0.53045 0.55103 0.55458 0.56572 0.57030 0.58402 0.58877 0.60568 0.61628 0.62732 0.64951 0.66083 0.68604 0.69033 0.89834 0.92586 0.94501 0.95375 0.96146 0.96674 0.98218 0.99531 1.00197 1.01355 1.02392 1.03013 1.03588 1.04973 1.05272 1.06050 1.06507 1.07094 1.08320 1.09043 1.09184 1.10201 1.11597 1.12042 1.13063 1.13761 1.16673 1.19528 1.20685 1.21996 1.23297 1.26456 1.27169 1.28259 1.29514 1.29880 1.30978 1.32211 1.32531 1.33921 1.34524 1.36510 1.36974 1.39088 1.40839 1.42247 1.43271 1.44869 1.46859 1.48110 1.48987 1.52879 1.55273 1.55678 1.56185 1.57981 1.60277 1.61434 1.62775 1.63586 1.64349 1.65739 1.67386 1.68577 1.69725 1.71618 1.73861 1.75357 1.79750 1.81009 1.83731 1.85394 1.90016 1.97459 2.00803 2.01328 2.02124 2.03336 2.03543 2.05133 2.09092 2.19164 2.24401 2.24754 2.27430 2.27762 2.28180 2.30999 2.33344 2.38181 2.38708 2.40757 2.46238 2.54846 2.56021 2.56784 2.58628 2.59326 2.60287 2.62725 2.63524 2.68137 2.69818 2.71184 2.73044 2.73987 2.77530 2.78208 2.79145 2.82825 2.86010 2.87480 3.06845 3.07629 3.08724 3.09882 3.10371 3.10864 3.11405 3.13462 3.14300 3.14478 3.15078 3.15845 3.16319 3.18024 3.18339 3.19827 3.27638 3.28650 3.29034 3.29083 3.29633 3.30302 3.31722 3.32346 3.33767 3.35151 3.50828 3.66540 3.67414 3.68563 3.70643 3.71040 3.71638 3.72901 3.76887 3.83766 3.87717 3.88281 3.90086 3.91137 3.91734 3.92490 3.94362 3.94866 3.95221 4.95247 4.98661 4.99190 5.00116 5.02795 5.03879 5.04571 5.05815 5.15458 5.36365 5.37680 5.38738 5.39705 5.42849 5.45120 5.46800 5.48603 5.60189 5.63882 5.64594 5.64773 5.66062 5.66986 5.67467 5.73210 5.73411 5.75409 49.84987 49.86859 49.86991 49.89153 49.90851 49.92123 49.92465 49.93278 49.96661 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 -0.738436 0.432721 0.338676 0.493903 0.350422 0.382818 -0.714960 0.388663 -0.655108 0.516584 0.324121 0.482933 -0.735577 0.411845 -0.730988 0.352030 -0.699401 0.339407 -0.733381 0.426935 0.329449 -0.645538 0.330950 0.324941 -0.725421 0.334554 0.424179 0.393683 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 0.032960 -0.002176 0.838311 0.026690 0.014724 0.022823 0.023003 0.010352 0.033312 1.00000 1.20709962e+00 -1.48447711e-01 -9.31444956e-01 9.63162948e+01 6.03134878e-01 9.77368450e+01 3.58440185e-01 -1.25073334e+00 9.26706403e+01 -17.3983 -8.3573 -0.0010 -0.0008 -0.0006 16.0030 19.5593 29.0022 41.9683 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 19.0708 27.0432 41.7642 42.0159 49.1981 67.1708 73.4785 86.1732 93.7597 117.1058 173.3755 178.7698 194.1488 200.3131 203.0904 206.1872 232.0455 247.0517 253.1608 282.4081 289.2044 296.7122 298.9434 301.8932 311.4025 313.7169 320.1613 341.2419 348.5761 379.0084 413.2235 448.9713 467.1581 482.6839 513.7348 539.5311 568.9085 653.3381 693.6365 716.2581 719.8360 772.8827 808.1667 814.3058 828.2711 910.3952 1000.0024 1017.7340 1359.7527 1591.3621 1599.3408 1606.0808 1614.6578 1615.8108 1625.2323 1635.9840 1642.3706 1726.0018 1733.1505 2502.8314 2608.1409 2828.7973 3180.7158 3319.0002 3328.3829 3380.7218 3385.6454 3496.7807 3528.7980 3551.4787 3777.8218 3817.6577 3818.7252 3823.1292 3823.4639 3828.7054 3831.3092 3856.9602 5.2882 5.3727 5.6229 5.4575 5.6969 5.7165 5.2485 5.1813 6.9267 6.0763 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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/ CONF203 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 45 610.7292603105 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) -0.0249246497 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986499 0.000000 0.965671 1.559552 0.000000 3.991245 4.401320 4.819323 0.000000 5.123230 4.812261 5.888028 4.696045 0.000000 1.812965 2.279260 2.398733 3.332236 3.942448 0.000000 6.126057 6.299298 6.933179 3.490470 3.279982 4.625391 0.000000 5.540990 5.841199 6.322225 2.722851 3.673580 4.064264 0.979172 0.000000 4.003501 4.277072 4.871039 1.017480 4.962602 3.752918 4.162212 3.530950 0.000000 3.334978 3.676796 4.135237 1.649432 5.413196 3.502131 4.985666 4.299130 1.028911 0.000000 6.653337 6.867984 7.391341 4.252369 3.647590 5.015103 0.965287 1.544349 5.013562 5.787529 0.000000 4.002643 4.047285 4.943478 1.644433 4.214914 3.715959 3.918347 3.493993 1.027798 1.661761 4.827444 0.000000 4.483681 4.295266 5.303451 3.737451 0.965259 3.251605 2.741256 2.936388 4.045593 4.508593 3.260951 3.366751 0.000000 5.082911 5.037631 5.907189 3.564143 1.563770 3.681507 1.775633 2.122274 4.023594 4.653023 2.307389 3.463199 0.986154 0.000000 4.355161 4.892783 5.059475 1.569590 4.534459 3.114256 2.791195 1.836034 2.582976 3.051229 3.270343 2.993777 3.615158 3.216957 0.000000 4.768210 5.439890 5.352352 2.161918 5.439719 3.609877 3.482609 2.505452 3.144688 3.480303 3.803110 3.756032 4.538472 4.114567 0.965738 0.000000 2.791780 3.189147 3.346904 3.294145 3.498620 0.980260 3.877087 3.354604 3.912762 3.902453 4.152972 3.855076 2.809265 3.056923 2.678843 3.211818 0.000000 3.168060 3.290594 3.853853 3.339781 2.526691 1.555023 3.395477 3.083413 3.860742 4.007975 3.743957 3.559317 1.855020 2.236058 2.893875 3.633093 0.978147 0.000000 2.716400 3.143922 3.283253 3.011999 6.280505 3.611423 6.292439 5.572652 2.552363 1.524133 7.028768 3.010544 5.434818 5.757656 4.122817 4.389922 4.308051 4.601138 0.000000 1.735029 2.246713 2.314422 3.209345 5.822732 2.833019 6.173598 5.479182 2.949596 2.018137 6.844483 3.232675 5.024549 5.449956 4.058456 4.379350 3.646853 3.992485 0.988434 0.000000 3.181248 3.796188 3.554371 3.337137 7.004461 4.012722 6.715728 5.907663 3.041713 2.072668 7.395094 3.710677 6.124369 6.362354 4.278031 4.330449 4.672450 5.120646 0.966020 1.559901 0.000000 2.729472 1.747747 3.198384 5.346379 4.566088 3.581178 6.767072 6.534412 5.046149 4.618787 7.385384 4.487169 4.324606 5.235174 5.985332 6.696552 4.282206 3.996608 4.302376 3.616888 5.126735 0.000000 3.234029 2.284537 3.496663 6.153473 4.814963 3.989489 7.296255 7.114755 5.933240 5.517678 7.832822 5.368931 4.727761 5.680200 6.640198 7.339901 4.643846 4.360941 5.153861 4.391876 5.924809 0.966151 0.000000 3.214508 2.278888 3.616112 5.758416 5.354479 4.345601 7.459922 7.207762 5.305837 4.795338 8.139619 4.765426 5.094564 5.980511 6.583359 7.273237 5.104576 4.851915 4.324378 3.767461 5.161868 0.966145 1.530642 0.000000 4.393471 4.103646 5.352584 3.002972 3.329950 4.085517 4.026717 3.947399 2.558663 3.020697 4.928484 1.531810 2.725156 3.066438 4.006362 4.903307 4.183402 3.566218 4.067636 4.073321 4.915172 3.945092 4.749165 4.246673 0.000000 5.357516 5.059504 6.317446 3.512498 3.635828 4.979869 4.072494 4.150285 3.051543 3.678846 4.997119 2.078258 3.158427 3.323082 4.500994 5.391453 4.979481 4.306958 4.839146 4.953633 5.655891 4.776029 5.549132 5.017850 0.966153 0.000000 4.273537 3.988784 5.214893 3.107539 2.359087 3.630748 3.418751 3.438888 2.976324 3.460595 4.244586 2.041552 1.744367 2.179460 3.732182 4.683370 3.569836 2.814121 4.482505 4.303070 5.292747 3.855180 4.534376 4.361048 0.987774 1.555954 0.000000 3.636901 4.181333 4.298679 2.035915 4.093926 2.198371 3.056390 2.224316 2.935766 3.182412 3.446439 3.184711 3.203882 3.004489 0.995700 1.578261 1.698909 2.063712 4.003325 3.702478 4.220428 5.333871 5.904243 6.011587 3.992324 4.635562 3.574715 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3683,.1275,-1.2556;2.6422,-.6594,-.7275;3.0199,.214,-1.9631;-.8704,1.7154,.453;-1.5305,-2.9186,.074;.6682,-.2217,-1.7795;-3.6132,-.3871,-.037;-3.0951,.3759,-.3658;-.2811,1.7297,1.2824;.6779,1.9408,.9752;-4.2255,-.6032,-.7512;-.2844,.778,1.6704;-1.3743,-1.9663,.0529;-2.2617,-1.5373,.0201;-1.7379,1.518,-.84;-1.8668,2.3154,-1.3694;-.2702,-.3991,-2.0006;-.561,-1.0749,-1.356;2.1043,2.1857,.4974;2.267,1.4879,-.1835;2.168,3.0297,.0318;2.9419,-2.0304,.3142;3.2756,-2.7865,-.1861;3.6381,-1.8317,.954;-.2596,-.6685,2.1741;-.8512,-.7744,2.9306;-.6507,-1.2187,1.453;-1.1851,.892,-1.3822; 0.8558042 0.5486859 0.4876485 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= 1.59D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766905616870 -688.766905617 1 6.863479229027e+02 -2.836258291235e+03 8.504267240156e+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. PT81.700S Tue Aug 1 13:48:01 2023 -19.17574 -19.14204 -19.14159 -19.13808 -19.13802 -19.13543 -19.13463 -19.12911 -19.11836 -1.08088 -1.03505 -1.03379 -1.03029 -1.02654 -1.01843 -1.01471 -1.01120 -0.99984 -0.57587 -0.57298 -0.55546 -0.54871 -0.54690 -0.54271 -0.54124 -0.54061 -0.53320 -0.52648 -0.44551 -0.43850 -0.42940 -0.41449 -0.41153 -0.40590 -0.40076 -0.39241 -0.38092 -0.34469 -0.34159 -0.33741 -0.33625 -0.33350 -0.33219 -0.32736 -0.32159 -0.00075 0.02639 0.03898 0.05034 0.06156 0.07140 0.07692 0.09953 0.10329 0.10893 0.12014 0.12403 0.12745 0.13654 0.13986 0.14379 0.15245 0.15598 0.16124 0.16294 0.17254 0.17919 0.18553 0.19216 0.20352 0.21159 0.21243 0.21476 0.22202 0.23454 0.23559 0.24354 0.25248 0.25375 0.26119 0.26490 0.27148 0.27784 0.28250 0.28600 0.29201 0.29380 0.29667 0.30421 0.31416 0.32514 0.35035 0.37466 0.38070 0.39595 0.41772 0.45198 0.46112 0.46820 0.48785 0.49541 0.50175 0.51037 0.51891 0.52701 0.53045 0.55103 0.55458 0.56572 0.57030 0.58402 0.58877 0.60568 0.61628 0.62732 0.64951 0.66083 0.68604 0.69033 0.89834 0.92586 0.94501 0.95375 0.96146 0.96674 0.98218 0.99531 1.00197 1.01355 1.02392 1.03013 1.03588 1.04973 1.05272 1.06050 1.06507 1.07094 1.08320 1.09043 1.09184 1.10201 1.11597 1.12042 1.13063 1.13761 1.16673 1.19528 1.20685 1.21996 1.23297 1.26456 1.27169 1.28259 1.29514 1.29880 1.30978 1.32211 1.32531 1.33921 1.34524 1.36510 1.36974 1.39088 1.40839 1.42247 1.43271 1.44869 1.46859 1.48110 1.48987 1.52879 1.55273 1.55678 1.56185 1.57981 1.60277 1.61434 1.62775 1.63586 1.64349 1.65739 1.67386 1.68577 1.69725 1.71618 1.73861 1.75357 1.79750 1.81009 1.83731 1.85394 1.90016 1.97459 2.00803 2.01328 2.02124 2.03336 2.03543 2.05133 2.09092 2.19164 2.24401 2.24754 2.27430 2.27762 2.28180 2.30999 2.33344 2.38181 2.38708 2.40757 2.46238 2.54846 2.56021 2.56784 2.58628 2.59326 2.60287 2.62725 2.63524 2.68137 2.69818 2.71184 2.73044 2.73987 2.77530 2.78208 2.79145 2.82825 2.86010 2.87480 3.06845 3.07628 3.08724 3.09882 3.10371 3.10864 3.11405 3.13462 3.14300 3.14478 3.15078 3.15846 3.16319 3.18024 3.18339 3.19827 3.27638 3.28650 3.29034 3.29083 3.29633 3.30302 3.31722 3.32346 3.33767 3.35151 3.50828 3.66540 3.67414 3.68563 3.70643 3.71040 3.71638 3.72901 3.76887 3.83766 3.87717 3.88281 3.90086 3.91137 3.91734 3.92490 3.94362 3.94866 3.95221 4.95247 4.98661 4.99190 5.00116 5.02795 5.03880 5.04571 5.05815 5.15458 5.36365 5.37680 5.38738 5.39705 5.42849 5.45120 5.46800 5.48603 5.60189 5.63882 5.64594 5.64773 5.66062 5.66986 5.67467 5.73210 5.73411 5.75409 49.84987 49.86859 49.86991 49.89153 49.90851 49.92123 49.92465 49.93278 49.96661 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 -0.738439 0.432722 0.338677 0.493902 0.350421 0.382817 -0.714960 0.388663 -0.655107 0.516583 0.324122 0.482933 -0.735576 0.411845 -0.730989 0.352030 -0.699400 0.339406 -0.733380 0.426934 0.329449 -0.645538 0.330950 0.324941 -0.725420 0.334554 0.424179 0.393683 1.00000 3.0681 -0.3773 -2.3675 3.8937 -17.4648 -27.7049 -54.3331 -4.6806 -3.2569 -9.4744 15.7028 5.4627 -21.1655 -4.6806 -3.2569 -9.4744 84.4037 -8.4449 28.9050 18.8706 -56.6487 -56.2521 0.0152 1.4276 -23.7343 1.2517 -1001.1251 -488.1521 -534.3861 -156.2158 100.2357 -6.9189 -47.7686 -73.6155 -58.3509 -179.4931 -260.7149 -229.5536 -37.8526 -5.0114 -9.4083 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF203 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7669056 RMSD=9.459e-09 Dipole=-0.7771486,-1.3090581,0.1706653 Quadrupole=4.9432722,-11.2807814,6.3375092,12.7489721,1.6491531,2.5716231 PG=C01 [X(H19O9)] 0 -1.7908288865 -1.9568413029 0.49785911 0 -2.0951719061 -1.8639128596 -0.4359076317 0 -2.1680086686 -2.7852770185 0.8202710146 0 0.3682525437 1.266062171 1.4366343421 0 1.8667397336 -0.3506138134 -2.7098987823 0 0.0189101354 -1.8866144977 0.4156606832 0 3.4190506411 1.1762266565 -0.2568663447 0 2.9261056855 0.9499500672 0.5583521388 0 -0.4616526779 1.7667795735 1.1271118609 0 -1.2800047512 1.2103735843 1.4088402323 0 4.2642083119 0.7168317455 -0.1765967284 0 -0.4347661671 1.7880032171 0.0998848759 0 1.573415084 -0.1117820775 -1.8218423495 0 2.3362008024 0.3358093669 -1.3855851822 0 1.6434232902 0.4080665344 1.7550593563 0 1.8121327872 0.2630350895 2.6948212092 0 0.9921498863 -1.7838472616 0.3595107486 0 1.1530192473 -1.3409892027 -0.4976764483 0 -2.4788293162 0.3418061454 1.7713199153 0 -2.2838705271 -0.5399341248 1.3694156106 0 -2.5176740472 0.1949984551 2.7253290303 0 -2.5023672144 -1.5300471136 -2.1024444268 0 -2.5176652392 -2.3392063054 -2.6301509567 0 -3.3970623071 -1.1724672418 -2.1738129601 0 -0.3921521634 1.734782038 -1.430407229 0 -0.0840210034 2.5766367605 -1.7906682236 0 0.3051264723 1.0754318378 -1.6644097358 0 1.4180450885 -0.4765250023 1.3574161865 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7908,-1.9568,.4979;-2.0952,-1.8639,-.4359;-2.168,-2.7853,.8203;.3683,1.2661,1.4366;1.8667,-.3506,-2.7099;.0189,-1.8866,.4157;3.4191,1.1762,-.2569;2.9261,.9499,.5584;-.4617,1.7668,1.1271;-1.28,1.2104,1.4088;4.2642,.7168,-.1766;-.4348,1.788,.0999;1.5734,-.1118,-1.8218;2.3362,.3358,-1.3856;1.6434,.4081,1.7551;1.8121,.263,2.6948;.9921,-1.7838,.3595;1.153,-1.341,-.4977;-2.4788,.3418,1.7713;-2.2839,-.5399,1.3694;-2.5177,.195,2.7253;-2.5024,-1.53,-2.1024;-2.5177,-2.3392,-2.6302;-3.3971,-1.1725,-2.1738;-.3922,1.7348,-1.4304;-.084,2.5766,-1.7907;.3051,1.0754,-1.6644;1.418,-.4765,1.3574; 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/ CONF203 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 45 610.7292603105 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) -0.0249246497 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986499 0.000000 0.965671 1.559552 0.000000 3.991245 4.401320 4.819323 0.000000 5.123230 4.812261 5.888028 4.696045 0.000000 1.812965 2.279260 2.398733 3.332236 3.942448 0.000000 6.126057 6.299298 6.933179 3.490470 3.279982 4.625391 0.000000 5.540990 5.841199 6.322225 2.722851 3.673580 4.064264 0.979172 0.000000 4.003501 4.277072 4.871039 1.017480 4.962602 3.752918 4.162212 3.530950 0.000000 3.334978 3.676796 4.135237 1.649432 5.413196 3.502131 4.985666 4.299130 1.028911 0.000000 6.653337 6.867984 7.391341 4.252369 3.647590 5.015103 0.965287 1.544349 5.013562 5.787529 0.000000 4.002643 4.047285 4.943478 1.644433 4.214914 3.715959 3.918347 3.493993 1.027798 1.661761 4.827444 0.000000 4.483681 4.295266 5.303451 3.737451 0.965259 3.251605 2.741256 2.936388 4.045593 4.508593 3.260951 3.366751 0.000000 5.082911 5.037631 5.907189 3.564143 1.563770 3.681507 1.775633 2.122274 4.023594 4.653023 2.307389 3.463199 0.986154 0.000000 4.355161 4.892783 5.059475 1.569590 4.534459 3.114256 2.791195 1.836034 2.582976 3.051229 3.270343 2.993777 3.615158 3.216957 0.000000 4.768210 5.439890 5.352352 2.161918 5.439719 3.609877 3.482609 2.505452 3.144688 3.480303 3.803110 3.756032 4.538472 4.114567 0.965738 0.000000 2.791780 3.189147 3.346904 3.294145 3.498620 0.980260 3.877087 3.354604 3.912762 3.902453 4.152972 3.855076 2.809265 3.056923 2.678843 3.211818 0.000000 3.168060 3.290594 3.853853 3.339781 2.526691 1.555023 3.395477 3.083413 3.860742 4.007975 3.743957 3.559317 1.855020 2.236058 2.893875 3.633093 0.978147 0.000000 2.716400 3.143922 3.283253 3.011999 6.280505 3.611423 6.292439 5.572652 2.552363 1.524133 7.028768 3.010544 5.434818 5.757656 4.122817 4.389922 4.308051 4.601138 0.000000 1.735029 2.246713 2.314422 3.209345 5.822732 2.833019 6.173598 5.479182 2.949596 2.018137 6.844483 3.232675 5.024549 5.449956 4.058456 4.379350 3.646853 3.992485 0.988434 0.000000 3.181248 3.796188 3.554371 3.337137 7.004461 4.012722 6.715728 5.907663 3.041713 2.072668 7.395094 3.710677 6.124369 6.362354 4.278031 4.330449 4.672450 5.120646 0.966020 1.559901 0.000000 2.729472 1.747747 3.198384 5.346379 4.566088 3.581178 6.767072 6.534412 5.046149 4.618787 7.385384 4.487169 4.324606 5.235174 5.985332 6.696552 4.282206 3.996608 4.302376 3.616888 5.126735 0.000000 3.234029 2.284537 3.496663 6.153473 4.814963 3.989489 7.296255 7.114755 5.933240 5.517678 7.832822 5.368931 4.727761 5.680200 6.640198 7.339901 4.643846 4.360941 5.153861 4.391876 5.924809 0.966151 0.000000 3.214508 2.278888 3.616112 5.758416 5.354479 4.345601 7.459922 7.207762 5.305837 4.795338 8.139619 4.765426 5.094564 5.980511 6.583359 7.273237 5.104576 4.851915 4.324378 3.767461 5.161868 0.966145 1.530642 0.000000 4.393471 4.103646 5.352584 3.002972 3.329950 4.085517 4.026717 3.947399 2.558663 3.020697 4.928484 1.531810 2.725156 3.066438 4.006362 4.903307 4.183402 3.566218 4.067636 4.073321 4.915172 3.945092 4.749165 4.246673 0.000000 5.357516 5.059504 6.317446 3.512498 3.635828 4.979869 4.072494 4.150285 3.051543 3.678846 4.997119 2.078258 3.158427 3.323082 4.500994 5.391453 4.979481 4.306958 4.839146 4.953633 5.655891 4.776029 5.549132 5.017850 0.966153 0.000000 4.273537 3.988784 5.214893 3.107539 2.359087 3.630748 3.418751 3.438888 2.976324 3.460595 4.244586 2.041552 1.744367 2.179460 3.732182 4.683370 3.569836 2.814121 4.482505 4.303070 5.292747 3.855180 4.534376 4.361048 0.987774 1.555954 0.000000 3.636901 4.181333 4.298679 2.035915 4.093926 2.198371 3.056390 2.224316 2.935766 3.182412 3.446439 3.184711 3.203882 3.004489 0.995700 1.578261 1.698909 2.063712 4.003325 3.702478 4.220428 5.333871 5.904243 6.011587 3.992324 4.635562 3.574715 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3683,.1275,-1.2556;2.6422,-.6594,-.7275;3.0199,.214,-1.9631;-.8704,1.7154,.453;-1.5305,-2.9186,.074;.6682,-.2217,-1.7795;-3.6132,-.3871,-.037;-3.0951,.3759,-.3658;-.2811,1.7297,1.2824;.6779,1.9408,.9752;-4.2255,-.6032,-.7512;-.2844,.778,1.6704;-1.3743,-1.9663,.0529;-2.2617,-1.5373,.0201;-1.7379,1.518,-.84;-1.8668,2.3154,-1.3694;-.2702,-.3991,-2.0006;-.561,-1.0749,-1.356;2.1043,2.1857,.4974;2.267,1.4879,-.1835;2.168,3.0297,.0318;2.9419,-2.0304,.3142;3.2756,-2.7865,-.1861;3.6381,-1.8317,.954;-.2596,-.6685,2.1741;-.8512,-.7744,2.9306;-.6507,-1.2187,1.453;-1.1851,.892,-1.3822; 0.8558042 0.5486859 0.4876485 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= 1.59D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766905616870 -688.766905617 1 6.863479229027e+02 -2.836258291235e+03 8.504267240156e+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. PT1481.200S Tue Aug 1 13:51:32 2023 -19.17574 -19.14204 -19.14159 -19.13808 -19.13802 -19.13543 -19.13463 -19.12911 -19.11836 -1.08088 -1.03505 -1.03379 -1.03029 -1.02654 -1.01843 -1.01471 -1.01120 -0.99984 -0.57587 -0.57298 -0.55546 -0.54871 -0.54690 -0.54271 -0.54124 -0.54061 -0.53320 -0.52648 -0.44551 -0.43850 -0.42940 -0.41449 -0.41153 -0.40590 -0.40076 -0.39241 -0.38092 -0.34469 -0.34159 -0.33741 -0.33625 -0.33350 -0.33219 -0.32736 -0.32159 -0.00075 0.02639 0.03898 0.05034 0.06156 0.07140 0.07692 0.09953 0.10329 0.10893 0.12014 0.12403 0.12745 0.13654 0.13986 0.14379 0.15245 0.15598 0.16124 0.16294 0.17254 0.17919 0.18553 0.19216 0.20352 0.21159 0.21243 0.21476 0.22202 0.23454 0.23559 0.24354 0.25248 0.25375 0.26119 0.26490 0.27148 0.27784 0.28250 0.28600 0.29201 0.29380 0.29667 0.30421 0.31416 0.32514 0.35035 0.37466 0.38070 0.39595 0.41772 0.45198 0.46112 0.46820 0.48785 0.49541 0.50175 0.51037 0.51891 0.52701 0.53045 0.55103 0.55458 0.56572 0.57030 0.58402 0.58877 0.60568 0.61628 0.62732 0.64951 0.66083 0.68604 0.69033 0.89834 0.92586 0.94501 0.95375 0.96146 0.96674 0.98218 0.99531 1.00197 1.01355 1.02392 1.03013 1.03588 1.04973 1.05272 1.06050 1.06507 1.07094 1.08320 1.09043 1.09184 1.10201 1.11597 1.12042 1.13063 1.13761 1.16673 1.19528 1.20685 1.21996 1.23297 1.26456 1.27169 1.28259 1.29514 1.29880 1.30978 1.32211 1.32531 1.33921 1.34524 1.36510 1.36974 1.39088 1.40839 1.42247 1.43271 1.44869 1.46859 1.48110 1.48987 1.52879 1.55273 1.55678 1.56185 1.57981 1.60277 1.61434 1.62775 1.63586 1.64349 1.65739 1.67386 1.68577 1.69725 1.71618 1.73861 1.75357 1.79750 1.81009 1.83731 1.85394 1.90016 1.97459 2.00803 2.01328 2.02124 2.03336 2.03543 2.05133 2.09092 2.19164 2.24401 2.24754 2.27430 2.27762 2.28180 2.30999 2.33344 2.38181 2.38708 2.40757 2.46238 2.54846 2.56021 2.56784 2.58628 2.59326 2.60287 2.62725 2.63524 2.68137 2.69818 2.71184 2.73044 2.73987 2.77530 2.78208 2.79145 2.82825 2.86010 2.87480 3.06845 3.07628 3.08724 3.09882 3.10371 3.10864 3.11405 3.13462 3.14300 3.14478 3.15078 3.15846 3.16319 3.18024 3.18339 3.19827 3.27638 3.28650 3.29034 3.29083 3.29633 3.30302 3.31722 3.32346 3.33767 3.35151 3.50828 3.66540 3.67414 3.68563 3.70643 3.71040 3.71638 3.72901 3.76887 3.83766 3.87717 3.88281 3.90086 3.91137 3.91734 3.92490 3.94362 3.94866 3.95221 4.95247 4.98661 4.99190 5.00116 5.02795 5.03880 5.04571 5.05815 5.15458 5.36365 5.37680 5.38738 5.39705 5.42849 5.45120 5.46800 5.48603 5.60189 5.63882 5.64594 5.64773 5.66062 5.66986 5.67467 5.73210 5.73411 5.75409 49.84987 49.86859 49.86991 49.89153 49.90851 49.92123 49.92465 49.93278 49.96661 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 -0.738439 0.432722 0.338677 0.493902 0.350421 0.382817 -0.714960 0.388663 -0.655107 0.516583 0.324122 0.482933 -0.735576 0.411845 -0.730989 0.352030 -0.699400 0.339406 -0.733380 0.426934 0.329449 -0.645538 0.330950 0.324941 -0.725420 0.334554 0.424179 0.393683 1.00000 3.0681 -0.3773 -2.3675 3.8937 -17.4648 -27.7049 -54.3331 -4.6806 -3.2569 -9.4744 15.7028 5.4627 -21.1655 -4.6806 -3.2569 -9.4744 84.4037 -8.4449 28.9050 18.8706 -56.6487 -56.2521 0.0152 1.4276 -23.7343 1.2517 -1001.1251 -488.1521 -534.3861 -156.2158 100.2357 -6.9189 -47.7686 -73.6155 -58.3509 -179.4931 -260.7149 -229.5536 -37.8526 -5.0114 -9.4083 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF203 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7669056 RMSD=9.459e-09 Dipole=-0.7771486,-1.3090581,0.1706653 Quadrupole=4.9432722,-11.2807814,6.3375092,12.7489721,1.6491531,2.5716231 PG=C01 [X(H19O9)] 0 -1.7908288865 -1.9568413029 0.49785911 0 -2.0951719061 -1.8639128596 -0.4359076317 0 -2.1680086686 -2.7852770185 0.8202710146 0 0.3682525437 1.266062171 1.4366343421 0 1.8667397336 -0.3506138134 -2.7098987823 0 0.0189101354 -1.8866144977 0.4156606832 0 3.4190506411 1.1762266565 -0.2568663447 0 2.9261056855 0.9499500672 0.5583521388 0 -0.4616526779 1.7667795735 1.1271118609 0 -1.2800047512 1.2103735843 1.4088402323 0 4.2642083119 0.7168317455 -0.1765967284 0 -0.4347661671 1.7880032171 0.0998848759 0 1.573415084 -0.1117820775 -1.8218423495 0 2.3362008024 0.3358093669 -1.3855851822 0 1.6434232902 0.4080665344 1.7550593563 0 1.8121327872 0.2630350895 2.6948212092 0 0.9921498863 -1.7838472616 0.3595107486 0 1.1530192473 -1.3409892027 -0.4976764483 0 -2.4788293162 0.3418061454 1.7713199153 0 -2.2838705271 -0.5399341248 1.3694156106 0 -2.5176740472 0.1949984551 2.7253290303 0 -2.5023672144 -1.5300471136 -2.1024444268 0 -2.5176652392 -2.3392063054 -2.6301509567 0 -3.3970623071 -1.1724672418 -2.1738129601 0 -0.3921521634 1.734782038 -1.430407229 0 -0.0840210034 2.5766367605 -1.7906682236 0 0.3051264723 1.0754318378 -1.6644097358 0 1.4180450885 -0.4765250023 1.3574161865 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7908,-1.9568,.4979;-2.0952,-1.8639,-.4359;-2.168,-2.7853,.8203;.3683,1.2661,1.4366;1.8667,-.3506,-2.7099;.0189,-1.8866,.4157;3.4191,1.1762,-.2569;2.9261,.9499,.5584;-.4617,1.7668,1.1271;-1.28,1.2104,1.4088;4.2642,.7168,-.1766;-.4348,1.788,.0999;1.5734,-.1118,-1.8218;2.3362,.3358,-1.3856;1.6434,.4081,1.7551;1.8121,.263,2.6948;.9921,-1.7838,.3595;1.153,-1.341,-.4977;-2.4788,.3418,1.7713;-2.2839,-.5399,1.3694;-2.5177,.195,2.7253;-2.5024,-1.53,-2.1024;-2.5177,-2.3392,-2.6302;-3.3971,-1.1725,-2.1738;-.3922,1.7348,-1.4304;-.084,2.5766,-1.7907;.3051,1.0754,-1.6644;1.418,-.4765,1.3574; 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/ CONF203 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 45 610.7292603105 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) -0.0249246497 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986499 0.000000 0.965671 1.559552 0.000000 3.991245 4.401320 4.819323 0.000000 5.123230 4.812261 5.888028 4.696045 0.000000 1.812965 2.279260 2.398733 3.332236 3.942448 0.000000 6.126057 6.299298 6.933179 3.490470 3.279982 4.625391 0.000000 5.540990 5.841199 6.322225 2.722851 3.673580 4.064264 0.979172 0.000000 4.003501 4.277072 4.871039 1.017480 4.962602 3.752918 4.162212 3.530950 0.000000 3.334978 3.676796 4.135237 1.649432 5.413196 3.502131 4.985666 4.299130 1.028911 0.000000 6.653337 6.867984 7.391341 4.252369 3.647590 5.015103 0.965287 1.544349 5.013562 5.787529 0.000000 4.002643 4.047285 4.943478 1.644433 4.214914 3.715959 3.918347 3.493993 1.027798 1.661761 4.827444 0.000000 4.483681 4.295266 5.303451 3.737451 0.965259 3.251605 2.741256 2.936388 4.045593 4.508593 3.260951 3.366751 0.000000 5.082911 5.037631 5.907189 3.564143 1.563770 3.681507 1.775633 2.122274 4.023594 4.653023 2.307389 3.463199 0.986154 0.000000 4.355161 4.892783 5.059475 1.569590 4.534459 3.114256 2.791195 1.836034 2.582976 3.051229 3.270343 2.993777 3.615158 3.216957 0.000000 4.768210 5.439890 5.352352 2.161918 5.439719 3.609877 3.482609 2.505452 3.144688 3.480303 3.803110 3.756032 4.538472 4.114567 0.965738 0.000000 2.791780 3.189147 3.346904 3.294145 3.498620 0.980260 3.877087 3.354604 3.912762 3.902453 4.152972 3.855076 2.809265 3.056923 2.678843 3.211818 0.000000 3.168060 3.290594 3.853853 3.339781 2.526691 1.555023 3.395477 3.083413 3.860742 4.007975 3.743957 3.559317 1.855020 2.236058 2.893875 3.633093 0.978147 0.000000 2.716400 3.143922 3.283253 3.011999 6.280505 3.611423 6.292439 5.572652 2.552363 1.524133 7.028768 3.010544 5.434818 5.757656 4.122817 4.389922 4.308051 4.601138 0.000000 1.735029 2.246713 2.314422 3.209345 5.822732 2.833019 6.173598 5.479182 2.949596 2.018137 6.844483 3.232675 5.024549 5.449956 4.058456 4.379350 3.646853 3.992485 0.988434 0.000000 3.181248 3.796188 3.554371 3.337137 7.004461 4.012722 6.715728 5.907663 3.041713 2.072668 7.395094 3.710677 6.124369 6.362354 4.278031 4.330449 4.672450 5.120646 0.966020 1.559901 0.000000 2.729472 1.747747 3.198384 5.346379 4.566088 3.581178 6.767072 6.534412 5.046149 4.618787 7.385384 4.487169 4.324606 5.235174 5.985332 6.696552 4.282206 3.996608 4.302376 3.616888 5.126735 0.000000 3.234029 2.284537 3.496663 6.153473 4.814963 3.989489 7.296255 7.114755 5.933240 5.517678 7.832822 5.368931 4.727761 5.680200 6.640198 7.339901 4.643846 4.360941 5.153861 4.391876 5.924809 0.966151 0.000000 3.214508 2.278888 3.616112 5.758416 5.354479 4.345601 7.459922 7.207762 5.305837 4.795338 8.139619 4.765426 5.094564 5.980511 6.583359 7.273237 5.104576 4.851915 4.324378 3.767461 5.161868 0.966145 1.530642 0.000000 4.393471 4.103646 5.352584 3.002972 3.329950 4.085517 4.026717 3.947399 2.558663 3.020697 4.928484 1.531810 2.725156 3.066438 4.006362 4.903307 4.183402 3.566218 4.067636 4.073321 4.915172 3.945092 4.749165 4.246673 0.000000 5.357516 5.059504 6.317446 3.512498 3.635828 4.979869 4.072494 4.150285 3.051543 3.678846 4.997119 2.078258 3.158427 3.323082 4.500994 5.391453 4.979481 4.306958 4.839146 4.953633 5.655891 4.776029 5.549132 5.017850 0.966153 0.000000 4.273537 3.988784 5.214893 3.107539 2.359087 3.630748 3.418751 3.438888 2.976324 3.460595 4.244586 2.041552 1.744367 2.179460 3.732182 4.683370 3.569836 2.814121 4.482505 4.303070 5.292747 3.855180 4.534376 4.361048 0.987774 1.555954 0.000000 3.636901 4.181333 4.298679 2.035915 4.093926 2.198371 3.056390 2.224316 2.935766 3.182412 3.446439 3.184711 3.203882 3.004489 0.995700 1.578261 1.698909 2.063712 4.003325 3.702478 4.220428 5.333871 5.904243 6.011587 3.992324 4.635562 3.574715 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3683,.1275,-1.2556;2.6422,-.6594,-.7275;3.0199,.214,-1.9631;-.8704,1.7154,.453;-1.5305,-2.9186,.074;.6682,-.2217,-1.7795;-3.6132,-.3871,-.037;-3.0951,.3759,-.3658;-.2811,1.7297,1.2824;.6779,1.9408,.9752;-4.2255,-.6032,-.7512;-.2844,.778,1.6704;-1.3743,-1.9663,.0529;-2.2617,-1.5373,.0201;-1.7379,1.518,-.84;-1.8668,2.3154,-1.3694;-.2702,-.3991,-2.0006;-.561,-1.0749,-1.356;2.1043,2.1857,.4974;2.267,1.4879,-.1835;2.168,3.0297,.0318;2.9419,-2.0304,.3142;3.2756,-2.7865,-.1861;3.6381,-1.8317,.954;-.2596,-.6685,2.1741;-.8512,-.7744,2.9306;-.6507,-1.2187,1.453;-1.1851,.892,-1.3822; 0.8558042 0.5486859 0.4876485 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 8.67D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.774415652331 -688.791427293315 -0.017011640984 -688.791493657709 -0.000066364394 -688.791506221827 -0.000012564118 -688.791512824974 -0.000006603147 -688.791512877797 -0.000000052823 -688.791512908759 -0.000000030962 -688.791512908877 -0.000000000118 -688.791512909000 -0.000000000123 -688.791512909 9 6.862914788784e+02 -2.836342062902e+03 8.505423324145e+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. PT1284.600S Tue Aug 1 13:54:14 2023 -19.17534 -19.14172 -19.14122 -19.13792 -19.13790 -19.13517 -19.13432 -19.12900 -19.11836 -1.08001 -1.03416 -1.03290 -1.02941 -1.02557 -1.01748 -1.01376 -1.01022 -0.99890 -0.57495 -0.57204 -0.55444 -0.54774 -0.54588 -0.54160 -0.54031 -0.53960 -0.53219 -0.52555 -0.44549 -0.43861 -0.42945 -0.41466 -0.41175 -0.40598 -0.40116 -0.39257 -0.38117 -0.34499 -0.34176 -0.33767 -0.33654 -0.33376 -0.33239 -0.32764 -0.32187 -0.00180 0.02502 0.03725 0.04868 0.05974 0.06980 0.07522 0.09828 0.10185 0.10759 0.11893 0.12278 0.12650 0.13489 0.13866 0.14229 0.15111 0.15417 0.15973 0.16109 0.17048 0.17754 0.18315 0.18903 0.20030 0.20916 0.20980 0.21028 0.21808 0.23084 0.23265 0.23973 0.24791 0.24879 0.25760 0.26224 0.26881 0.27310 0.27808 0.28302 0.28696 0.28883 0.29407 0.30023 0.30983 0.31598 0.33794 0.36210 0.36876 0.38529 0.40289 0.43646 0.44997 0.45055 0.45855 0.47477 0.48256 0.48686 0.49348 0.49710 0.50525 0.51197 0.52209 0.52223 0.53054 0.53815 0.54008 0.54832 0.56283 0.57240 0.57564 0.58778 0.59599 0.60683 0.61175 0.61630 0.64125 0.64320 0.64724 0.66848 0.67940 0.68992 0.70170 0.71508 0.72633 0.73245 0.73611 0.75197 0.75827 0.76625 0.78013 0.80362 0.82133 0.82444 0.83765 0.84356 0.84636 0.85261 0.85989 0.87312 0.87699 0.88740 0.89092 0.89569 0.90763 0.91621 0.92219 0.92914 0.93424 0.94120 0.94740 0.96005 0.96481 0.96680 0.97520 0.97980 0.99532 1.00989 1.01149 1.01476 1.02204 1.04036 1.04115 1.04414 1.04903 1.05547 1.05940 1.07288 1.09020 1.09631 1.10468 1.10922 1.11568 1.12832 1.13442 1.14238 1.14729 1.15115 1.16654 1.17425 1.18485 1.19472 1.20681 1.21454 1.22262 1.22939 1.24338 1.24923 1.25978 1.27130 1.27713 1.28648 1.29920 1.30541 1.31953 1.33134 1.33436 1.34858 1.35612 1.37204 1.37824 1.39211 1.40896 1.41212 1.43652 1.45735 1.45962 1.48770 1.50210 1.52026 1.52895 1.53829 1.54437 1.55486 1.56075 1.56285 1.56508 1.57594 1.59245 1.60128 1.61649 1.63660 1.65545 1.67243 1.68419 1.70197 1.71918 1.73263 1.74762 1.76307 1.78829 1.80698 1.82893 1.83392 1.87047 1.89411 1.89921 1.95404 1.97474 2.01397 2.03936 2.16440 2.17562 2.18306 2.21418 2.23155 2.24150 2.29184 2.29301 2.32140 2.33300 2.38060 2.68600 2.70394 2.72039 2.72467 2.74411 2.75231 2.75932 2.77011 2.78964 2.79645 2.82455 2.84384 2.85930 2.88494 2.88651 2.92238 2.97785 2.99012 3.02634 3.09788 3.11193 3.11915 3.13598 3.14052 3.14618 3.15969 3.18568 3.21622 3.22101 3.23809 3.24261 3.25572 3.27895 3.28441 3.28927 3.29724 3.31370 3.32383 3.33875 3.34384 3.36235 3.37633 3.39848 3.40147 3.41103 3.42007 3.43720 3.44448 3.44698 3.46010 3.47058 3.48662 3.49440 3.50063 3.51611 3.52170 3.52224 3.55144 3.56567 3.58240 3.58435 3.59024 3.60302 3.63469 3.69421 3.78672 3.80005 3.80354 3.84388 3.85474 3.86612 3.92595 3.97142 3.98080 4.00456 4.01679 4.01933 4.02534 4.02787 4.04172 4.05024 4.09350 4.10475 4.13326 4.14439 4.15018 4.17988 4.19416 4.19934 4.22932 4.23631 4.24596 4.25987 4.29718 4.32205 4.32893 4.37178 4.37898 4.39712 4.40654 4.42840 4.43024 4.55751 4.62489 4.62964 4.63464 4.63814 4.64615 4.65275 4.69005 4.74590 4.76433 4.82147 4.83838 4.84813 4.85078 4.86604 4.87306 4.89770 4.90332 4.92664 5.02035 5.05514 5.06579 5.08384 5.10524 5.12012 5.12922 5.13500 5.14958 5.15497 5.17230 5.19714 5.20716 5.21929 5.22589 5.23894 5.25416 5.26850 5.28548 5.28902 5.29490 5.30281 5.30923 5.32498 5.33159 5.34120 5.35954 5.36002 5.38043 5.39737 5.40708 5.41398 5.42019 5.42174 5.43502 5.44378 5.45105 5.45990 5.46786 5.47827 5.50260 5.54302 5.55581 5.56867 5.57226 5.57914 5.58106 5.58492 5.59458 5.59730 5.60681 5.61418 5.62397 5.63803 5.65947 5.69151 5.70443 5.70825 5.71537 5.72350 5.73626 5.74458 5.77409 5.78968 5.79959 5.84330 5.86792 5.88248 5.93411 5.95281 5.97374 6.74019 6.76932 6.91008 6.93265 6.93584 6.95656 6.97301 6.97509 6.98328 6.99172 6.99365 7.00496 7.02430 7.02871 7.04664 7.05519 7.09264 7.13109 7.16132 14.35825 14.36716 14.37446 14.38014 14.38624 14.38739 14.39285 14.39779 14.40037 14.40322 14.40964 14.41121 14.41493 14.41625 14.42708 14.43098 14.43800 14.45078 14.45220 14.46082 14.46429 14.47168 14.48137 14.49206 14.49892 14.50903 14.51488 14.63931 14.66276 14.66541 14.66971 14.67651 14.68186 14.68939 14.71423 14.85541 14.88231 15.02654 15.03878 15.04551 15.05341 15.05470 15.06647 15.07048 15.07374 49.96284 49.98610 50.00375 50.01552 50.02336 50.04294 50.05013 50.05866 50.08649 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 -0.785801 0.505637 0.298031 0.591374 0.303965 0.449446 -0.757133 0.443533 -0.852679 0.635286 0.292676 0.614869 -0.737004 0.460271 -0.778958 0.305537 -0.854296 0.402594 -0.835738 0.521480 0.304087 -0.616967 0.305360 0.300592 -0.812626 0.305645 0.499612 0.491204 1.00000 2.9859 -0.2739 -2.1467 3.6877 -17.9581 -27.7063 -53.5567 -4.4692 -3.1336 -9.1116 15.1156 5.3674 -20.4830 -4.4692 -3.1336 -9.1116 80.6696 -7.3474 28.2972 18.2624 -54.7187 -53.8650 0.2570 1.9719 -22.8260 1.4191 -1008.9042 -488.5153 -527.2179 -148.1874 96.3743 -5.9847 -44.9008 -71.8918 -56.5069 -182.9058 -259.5152 -228.4244 -36.4559 -4.5036 -8.7488 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF203 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7915129 RMSD=4.411e-09 Dipole=-0.7833602,-1.2082381,0.1773564 Quadrupole=4.760851,-10.9145645,6.1537135,12.282679,1.5406918,2.5209887 PG=C01 [X(H19O9)] 0 -1.7908288865 -1.9568413029 0.49785911 0 -2.0951719061 -1.8639128596 -0.4359076317 0 -2.1680086686 -2.7852770185 0.8202710146 0 0.3682525437 1.266062171 1.4366343421 0 1.8667397336 -0.3506138134 -2.7098987823 0 0.0189101354 -1.8866144977 0.4156606832 0 3.4190506411 1.1762266565 -0.2568663447 0 2.9261056855 0.9499500672 0.5583521388 0 -0.4616526779 1.7667795735 1.1271118609 0 -1.2800047512 1.2103735843 1.4088402323 0 4.2642083119 0.7168317455 -0.1765967284 0 -0.4347661671 1.7880032171 0.0998848759 0 1.573415084 -0.1117820775 -1.8218423495 0 2.3362008024 0.3358093669 -1.3855851822 0 1.6434232902 0.4080665344 1.7550593563 0 1.8121327872 0.2630350895 2.6948212092 0 0.9921498863 -1.7838472616 0.3595107486 0 1.1530192473 -1.3409892027 -0.4976764483 0 -2.4788293162 0.3418061454 1.7713199153 0 -2.2838705271 -0.5399341248 1.3694156106 0 -2.5176740472 0.1949984551 2.7253290303 0 -2.5023672144 -1.5300471136 -2.1024444268 0 -2.5176652392 -2.3392063054 -2.6301509567 0 -3.3970623071 -1.1724672418 -2.1738129601 0 -0.3921521634 1.734782038 -1.430407229 0 -0.0840210034 2.5766367605 -1.7906682236 0 0.3051264723 1.0754318378 -1.6644097358 0 1.4180450885 -0.4765250023 1.3574161865