Gaussian 16 GINC-DEPAZ06 LAMSABHI Optimization basicity/ CONF69 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:-1.2059,-1.1404,-.2786;-1.8816,-1.6612,-.7689;-.7167,-.6111,-.9444;.9944,1.2139,1.4789;.1224,.3407,-2.9285;.0133,-1.8941,.7182;2.8276,.0551,-1.3392;2.6983,.0845,-.3711;.2398,1.9013,1.5036;-.6437,1.3661,1.6208;3.0666,-.8588,-1.5232;.1906,2.3347,.5654;.2609,.4435,-1.9812;1.2228,.264,-1.8224;2.0734,.1222,1.3388;2.7135,.1318,2.0596;.7532,-2.1586,1.3095;.3477,-2.2619,2.177;-1.8664,.5367,1.6732;-1.7202,-.1058,.9306;-2.604,1.0896,1.3906;-3.077,-2.5734,-1.6285;-3.9325,-2.2679,-1.3077;-3.0164,-3.4795,-1.3103;.0606,2.8596,-.8269;.8702,3.3377,-1.0399;.1053,2.0283,-1.3588;1.6125,-.7631,1.3811; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228846/Gau-30189.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228846/" 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/ CONF69 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 13 9 15 13 17 8 11 14 15 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 27 0.984 0.9812 1.7459 1.6724 1.7321 1.7728 1.021 1.5414 0.9629 0.9834 0.9771 0.9624 1.689 1.8209 1.0395 1.0347 1.4784 1.4936 0.9913 1.7097 0.964 0.999 0.9631 1.6404 0.9928 0.9641 0.9634 0.9623 0.964 0.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 6 8 8 11 4 4 10 3 3 3 5 5 14 4 4 4 8 8 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 13 13 13 15 15 15 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 5 14 27 14 27 27 8 16 28 16 28 28 18 28 28 20 21 21 23 24 24 26 27 27 106.8371 122.3769 118.4617 105.7944 108.0778 93.9578 104.5387 98.8578 107.3805 106.5144 107.1706 106.1128 115.6244 109.4887 106.7583 106.1329 116.3638 101.4139 109.8908 112.9386 107.5087 118.3254 100.3521 106.4769 104.6918 101.0436 105.8138 102.3988 107.4946 105.3406 106.2967 106.7511 104.15 107.8863 101.6677 105.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 9 1 7 9 9 7 1 13 15 1 1 9 1 7 9 9 7 1 13 15 2 3 4 6 8 10 12 14 20 27 28 2 3 4 6 8 10 12 14 20 27 28 22 13 15 17 15 19 25 13 19 25 17 22 13 15 17 15 19 25 13 19 25 17 5 4 1 4 1 3 1 4 4 4 3 5 4 1 4 1 3 1 4 4 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.0529 175.5346 170.0188 168.0039 174.6763 175.3207 172.0457 170.7157 168.584 173.5875 180.2808 179.9689 178.065 180.5221 183.5284 179.8217 179.4419 178.9842 181.7586 180.8962 179.7408 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 2 6 6 6 20 20 20 2 2 3 3 20 20 2 2 3 3 6 6 3 3 6 6 20 20 8 8 8 11 11 11 11 11 11 14 14 14 10 10 10 12 12 12 4 4 12 12 4 4 10 10 3 3 5 5 14 14 4 4 8 8 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 5 14 27 5 14 27 5 14 27 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 3 5 27 3 5 27 4 16 28 4 16 28 8 16 28 8 16 28 20 21 20 21 26 27 26 27 12 26 12 26 12 26 6 18 6 18 6 18 -6.7578 -127.3158 124.9297 126.263 5.705 -102.0496 -135.9368 103.5052 -4.2493 -86.224 165.9286 150.5911 42.7437 41.4832 -66.3642 -158.3159 -46.8568 -35.6756 75.7835 71.282 -177.2589 -116.9581 132.3356 120.9891 10.2828 5.1699 -105.5364 -45.3005 -172.7479 65.0884 62.4558 -64.9916 172.8448 -148.4379 78.5721 -37.1516 -40.0833 -173.0733 71.2031 109.4106 -115.442 2.1029 -2.4314 132.716 -109.7391 -50.2943 -160.2562 62.225 -47.7368 -64.6459 45.3955 -176.9052 -66.8638 41.4285 151.6313 173.1394 -76.6578 -71.59 38.6128 42.5766 -65.8009 -70.7492 -179.1267 164.7885 56.411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 615.4178992145 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= 1.65D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 132 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00012 0.00041 0.00114 0.00136 0.00211 0.00228 0.00280 0.00375 0.00414 0.00558 0.00612 0.00649 0.00751 0.00860 0.00956 0.01018 0.01051 0.01314 0.01336 0.01402 0.01490 0.01554 0.01728 0.02039 0.02230 0.02530 0.02590 0.02713 0.03151 0.03184 0.03557 0.03692 0.03854 0.04117 0.04598 0.04802 0.05054 0.05164 0.05292 0.05857 0.05908 0.06149 0.06404 0.06641 0.06797 0.07355 0.07639 0.07962 0.08173 0.08336 0.08874 0.09116 0.09439 0.10296 0.11265 0.11819 0.14011 0.15871 0.34735 0.38201 0.39988 0.41694 0.42697 0.44882 0.49409 0.50008 0.50665 0.50945 0.52681 0.54707 0.55030 0.55911 0.56453 0.59400 0.60293 0.62464 0.66585 -2.19148897e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.85515 1.85566 3.32408 3.25587 3.37655 3.39388 1.92217 2.97217 1.82476 1.86228 1.85343 1.82435 3.29568 3.42523 1.94267 1.94129 2.89891 2.89106 1.86825 3.29384 1.82534 1.87894 1.82428 3.20869 1.87026 1.82484 1.82525 1.82571 1.82625 1.86699 1.87057 2.06963 2.11088 1.92081 1.93373 1.53920 1.83385 1.77143 1.93324 1.86747 1.88004 1.85936 2.04273 1.86676 1.85569 1.85913 2.03869 1.77516 1.88211 1.99730 1.84755 2.07408 1.77083 1.86491 1.83428 1.77215 1.90675 1.78563 1.92366 1.84636 1.94040 1.92714 1.82719 1.94432 1.79391 1.84506 3.16739 2.99370 3.04735 3.02397 2.98597 3.06026 3.05887 2.96231 2.94738 2.94798 2.97336 3.11904 3.12949 3.12859 3.16591 3.21275 3.11768 3.11588 3.10440 3.18350 3.19326 3.13994 -0.02481 -2.11816 2.30246 2.27030 0.17694 -1.68562 -2.38662 1.80321 -0.05936 -1.45123 2.86793 2.66360 0.69957 0.72680 -1.23723 -2.85126 -0.85314 -0.60996 1.38815 1.30339 -2.98168 -2.12734 2.14162 1.97071 -0.04352 0.12729 -1.88694 -0.77687 -3.02053 1.12246 1.15065 -1.09302 3.04998 -2.67157 1.29466 -0.75690 -0.68699 -3.00395 1.22767 1.87674 -2.04000 0.00987 -0.08854 2.27790 -1.95541 -0.95375 -2.90142 1.02961 -0.91806 -1.17846 0.78956 3.12828 -1.18688 0.73455 2.74087 3.05798 -1.21889 -1.19094 0.81537 0.77020 -1.14369 -1.15590 -3.06978 2.92709 1.01320 -0.00010 -0.00003 -0.00006 -0.00003 -0.00009 -0.00003 -0.00014 -0.00005 -0.00019 0.00006 -0.00007 -0.00008 -0.00010 -0.00001 -0.00002 0.00032 -0.00005 -0.00002 -0.00009 -0.00012 0.00012 0.00025 0.00006 -0.00004 -0.00005 0.00026 0.00012 -0.00007 -0.00030 -0.00021 0.00001 -0.00006 0.00003 0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00008 -0.00007 0.00010 0.00003 0.00002 0.00001 -0.00009 0.00002 0.00002 0.00008 -0.00001 -0.00006 -0.00002 0.00004 -0.00004 0.00001 -0.00007 -0.00001 0.00000 -0.00006 0.00005 0.00008 0.00003 -0.00009 -0.00005 0.00002 0.00003 -0.00009 -0.00001 0.00015 -0.00001 0.00001 -0.00010 -0.00016 -0.00004 0.00009 0.00008 -0.00002 0.00020 0.00003 -0.00008 0.00004 0.00004 0.00001 -0.00000 -0.00003 0.00008 -0.00010 -0.00002 -0.00005 0.00003 0.00000 -0.00007 0.00001 -0.00002 -0.00007 0.00001 -0.00002 -0.00000 0.00003 -0.00000 0.00003 0.00001 0.00004 -0.00004 -0.00006 0.00001 -0.00000 0.00005 0.00003 0.00005 0.00007 -0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00004 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00006 -0.00007 -0.00008 -0.00014 0.00003 0.00001 -0.00007 -0.00009 -0.00007 -0.00005 0.00005 0.00007 -0.00000 -0.00003 0.00008 0.00005 -0.00004 -0.00007 0.00006 0.00008 -0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00002 -0.00005 -0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00014 0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00007 -0.00000 -0.00005 0.00003 0.00004 -0.00011 0.00009 -0.00003 0.00001 0.00002 -0.00006 0.00008 -0.00001 -0.00003 -0.00001 0.00005 -0.00001 -0.00000 -0.00006 0.00002 0.00005 -0.00000 -0.00004 -0.00003 -0.00001 -0.00003 -0.00005 0.00000 0.00003 0.00003 0.00000 -0.00007 -0.00013 0.00004 -0.00016 -0.00003 0.00010 0.00003 0.00005 -0.00001 -0.00003 0.00004 -0.00002 0.00006 0.00000 0.00012 -0.00002 0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00019 -0.00005 0.00000 0.00008 0.00009 0.00001 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 -0.00014 -0.00012 -0.00008 -0.00006 -0.00004 -0.00002 -0.00003 -0.00006 0.00002 -0.00001 0.00001 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1.85344 1.82436 3.29564 3.42510 1.94267 1.94131 2.89889 2.89105 1.86825 3.29385 1.82535 1.87895 1.82429 3.20868 1.87026 1.82486 1.82525 1.82569 1.82624 1.86700 1.87056 2.06961 2.11095 1.92080 1.93368 1.53923 1.83389 1.77132 1.93333 1.86745 1.88006 1.85939 2.04267 1.86684 1.85568 1.85910 2.03867 1.77521 1.88210 1.99729 1.84748 2.07410 1.77088 1.86491 1.83425 1.77212 1.90675 1.78560 1.92361 1.84636 1.94043 1.92717 1.82719 1.94425 1.79378 1.84510 3.16723 2.99367 3.04745 3.02401 2.98602 3.06025 3.05884 2.96235 2.94736 2.94803 2.97336 3.11916 3.12947 3.12861 3.16594 3.21273 3.11768 3.11587 3.10443 3.18369 3.19321 3.13995 -0.02473 -2.11808 2.30246 2.27031 0.17697 -1.68567 -2.38660 1.80324 -0.05940 -1.45137 2.86781 2.66352 0.69951 0.72676 -1.23724 -2.85128 -0.85320 -0.60994 1.38814 1.30340 -2.98170 -2.12726 2.14163 1.97083 -0.04347 0.12724 -1.88706 -0.77689 -3.02050 1.12248 1.15065 -1.09296 3.05001 -2.67159 1.29463 -0.75698 -0.68694 -3.00389 1.22768 1.87677 -2.03997 0.00985 -0.08856 2.27788 -1.95548 -0.95383 -2.90146 1.02955 -0.91808 -1.17849 0.78948 3.12828 -1.18694 0.73467 2.74086 3.05800 -1.21899 -1.19093 0.81526 0.77018 -1.14365 -1.15591 -3.06974 2.92702 1.01319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000077 0.000518 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.722758e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 13 9 15 13 17 8 11 14 15 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 27 0.9817 0.982 1.759 1.7229 1.7868 1.796 1.0172 1.5728 0.9656 0.9855 0.9808 0.9654 1.744 1.8126 1.028 1.0273 1.534 1.5299 0.9886 1.743 0.9659 0.9943 0.9654 1.698 0.9897 0.9657 0.9659 0.9661 0.9664 0.988 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 6 8 8 11 4 4 10 3 3 3 5 5 14 4 4 4 8 8 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 13 13 13 15 15 15 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 5 14 27 14 27 27 8 16 28 16 28 28 18 28 28 20 21 21 23 24 24 26 27 27 107.176 118.5813 120.9444 110.0542 110.7948 88.1898 105.0717 101.4952 110.7664 106.9984 107.7185 106.5337 117.0396 106.9575 106.3234 106.5203 116.8081 101.7091 107.8368 114.4366 105.8566 118.8362 101.4608 106.8515 105.0968 101.5365 109.2489 102.309 110.2174 105.7884 111.1765 110.4169 104.6903 111.4015 102.7833 105.7143 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 1 9 1 7 9 9 7 1 13 15 1 1 9 1 7 9 9 7 1 13 2 3 4 6 8 10 12 14 20 27 28 2 3 4 6 8 10 12 14 20 27 22 13 15 17 15 19 25 13 19 25 17 22 13 15 17 15 19 25 13 19 25 5 4 1 4 1 3 1 4 4 4 3 5 4 1 4 1 3 1 4 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.4781 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 171.5266 174.6002 173.2608 171.0833 175.34 175.2606 169.7278 168.8723 168.9065 170.3609 178.7077 179.3068 179.255 181.3931 184.0769 178.6296 178.5267 177.8688 182.4012 182.9604 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 2 6 6 6 20 20 20 2 2 3 3 20 20 2 2 3 3 6 6 3 3 6 6 20 20 8 8 8 11 11 11 11 11 11 14 14 14 10 10 10 12 12 12 4 4 12 12 4 4 10 10 3 3 5 5 14 14 4 4 8 8 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 17 17 17 17 17 5 14 27 5 14 27 5 14 27 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 3 5 27 3 5 27 4 16 28 4 16 28 8 16 28 8 16 28 20 21 20 21 26 27 26 27 12 26 12 26 12 26 6 18 6 18 6 -1.4215 -121.3618 131.921 130.0784 10.138 -96.5791 -136.7434 103.3163 -3.4009 -83.1492 164.3205 152.6128 40.0825 41.6425 -70.8878 -163.3649 -48.8814 -34.9483 79.5352 74.6789 -170.8376 -121.8877 122.7055 112.9133 -2.4935 7.2929 -108.1139 -44.5113 -173.0638 64.3123 65.9272 -62.6253 174.7508 -153.0694 74.1785 -43.3674 -39.3617 -172.1137 70.3404 107.5295 -116.8834 0.5656 -5.0731 130.514 -112.037 -54.6461 -166.2391 58.9923 -52.6007 -67.5211 45.2385 179.2372 -68.0033 42.0866 157.0401 175.2092 -69.8374 -68.2361 46.7173 44.129 -65.5285 -66.2279 -175.8855 167.7096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0258853271 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2059,-1.1404,-.2786;-1.8816,-1.6612,-.7689;-.7167,-.6111,-.9444;.9944,1.2139,1.4789;.1224,.3407,-2.9285;.0133,-1.8941,.7182;2.8276,.055,-1.3391;2.6983,.0845,-.3711;.2398,1.9013,1.5036;-.6437,1.3661,1.6208;3.0666,-.8588,-1.5232;.1906,2.3347,.5654;.2609,.4435,-1.9812;1.2228,.264,-1.8224;2.0734,.1222,1.3388;2.7135,.1318,2.0597;.7532,-2.1586,1.3095;.3477,-2.2619,2.177;-1.8664,.5367,1.6732;-1.7202,-.1058,.9306;-2.604,1.0896,1.3906;-3.0771,-2.5734,-1.6285;-3.9326,-2.2679,-1.3077;-3.0164,-3.4795,-1.3103;.0606,2.8596,-.8269;.8702,3.3377,-1.0399;.1053,2.0283,-1.3588;1.6125,-.7631,1.3811; 0.000000 0.984046 0.000000 0.981224 1.578133 0.000000 3.670485 4.646548 3.482992 0.000000 3.313606 3.561933 2.355093 4.576917 0.000000 1.745875 2.419996 2.223386 3.346822 4.278417 0.000000 4.338493 5.044489 3.627860 3.556024 3.150478 3.994029 0.000000 4.092803 4.917391 3.531921 2.757061 3.638810 3.508650 0.977117 0.000000 3.810183 4.728202 3.635908 1.021004 4.700269 3.882421 4.264566 3.585968 0.000000 3.194710 4.050696 3.239664 1.651203 4.725955 3.446090 4.746582 4.096187 1.039531 0.000000 4.458951 5.069221 3.835285 4.195654 3.475865 3.926648 0.962381 1.533968 4.977025 5.348048 0.000000 3.839059 4.694857 3.432279 1.654304 4.023396 4.235300 3.972107 3.496936 1.034668 1.657759 4.778298 0.000000 2.749419 3.238834 1.772836 3.619952 0.962851 3.579532 2.674117 2.943134 3.777478 3.826772 3.126914 3.172773 0.000000 3.202183 3.801750 2.301769 3.442862 1.562084 3.546145 1.688964 2.077402 3.835252 4.068673 2.179417 3.324838 0.991266 0.000000 3.868264 4.823373 3.679075 1.541383 4.697244 2.948667 2.782970 1.820901 2.560173 3.001563 3.184388 3.006387 3.796191 3.276745 0.000000 4.737829 5.685994 4.619809 2.112711 5.624836 3.632496 3.401581 2.431235 3.091820 3.603690 3.734069 3.667473 4.737175 4.160527 0.964049 0.000000 2.719699 3.392551 3.104139 3.385384 4.960368 0.983388 4.027266 3.411644 4.096808 3.804181 3.881475 4.589117 4.224052 3.987302 2.635473 3.106693 0.000000 3.114632 3.742819 3.687973 3.603707 5.734975 1.541112 4.886844 4.186096 4.218636 3.801896 4.801322 4.873439 4.961601 4.810501 3.060112 3.367599 0.963103 0.000000 2.656756 3.285612 3.080837 2.946261 5.016921 3.217825 5.598215 5.021944 2.515321 1.478427 6.041474 2.948116 4.229555 4.672983 3.975651 4.613987 3.776165 3.603910 0.000000 1.672437 2.309552 2.185932 3.067714 4.299688 2.499639 5.085251 4.610109 2.863191 1.949779 5.431530 3.120955 3.564466 4.046831 3.822251 4.581304 3.236529 3.236980 0.992773 0.000000 3.116623 3.571029 3.450584 3.601556 5.162196 4.025497 6.166307 5.676894 2.959470 1.993039 6.666460 3.168739 4.471459 5.064453 4.776629 5.444282 4.672016 4.534625 0.964101 1.556124 0.000000 2.716124 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3.77171 3.86958 3.87668 3.88728 3.90629 3.91527 3.92693 3.92774 3.94688 3.96128 3.97545 4.95888 4.98110 4.98186 5.00701 5.01317 5.02868 5.05014 5.06011 5.17512 5.35769 5.37832 5.39472 5.40187 5.42174 5.47332 5.48497 5.51029 5.59323 5.64208 5.66075 5.67121 5.67316 5.68201 5.68603 5.74722 5.76792 5.78307 49.86038 49.86655 49.88267 49.89661 49.91167 49.92072 49.94324 49.95050 49.98734 1-A. 2.3148 -0.3202 -0.6491 2.4253 -21.9259 -51.6876 -45.2667 5.7935 0.6731 2.3227 17.7008 -12.0609 -5.6400 5.7935 0.6731 2.3227 120.5511 -2.1497 0.4868 12.9373 13.8939 -26.4201 -22.4319 -22.7924 6.4375 -12.7713 -656.7351 -688.0295 -563.4393 -17.2680 -46.9595 88.3666 -73.6748 8.5426 41.6764 -326.2904 -366.1230 -287.1431 95.8481 20.7462 1.9722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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4.766709 5.033061 4.850157 3.941232 4.989828 0.000000 3.245545 2.317852 3.780465 6.890566 5.326710 4.446717 7.226538 7.173445 6.810459 6.000393 7.242691 6.761951 5.250833 5.891859 7.158943 8.003294 5.314394 5.437641 4.851511 4.047792 4.841703 0.965879 0.000000 3.225925 2.308773 3.765645 6.897584 5.315249 3.959561 6.748071 6.723920 7.041837 6.325462 6.570729 7.061469 5.237997 5.660670 6.822169 7.615003 4.694658 4.919069 5.334960 4.437551 5.585239 0.966123 1.529576 0.000000 4.238516 4.980684 3.581960 3.023731 3.319497 4.994926 4.004776 3.902030 2.554863 2.973079 4.897265 1.529881 2.718382 3.055924 4.116996 4.863468 5.528164 5.992191 3.995078 3.933897 4.052330 6.523257 6.845910 7.237265 0.000000 5.046008 5.801934 4.324129 3.406320 3.672072 5.659976 3.962169 3.945759 3.067481 3.698833 4.904477 2.086500 3.171579 3.302409 4.350953 4.997005 6.101274 6.618754 4.868751 4.829615 4.968536 7.343550 7.720400 8.036314 0.966408 0.000000 3.621993 4.307106 2.832540 3.148277 2.342805 4.476071 3.391014 3.436965 2.915037 3.190698 4.211548 1.996370 1.743027 2.171398 3.953980 4.802959 5.077563 5.651060 4.015565 3.711379 4.161478 5.805534 6.220297 6.503293 0.987971 1.557954 0.000000 3.398363 4.269436 3.454880 2.077712 4.884642 2.126865 3.118643 2.233866 2.992080 3.092228 3.328187 3.518311 4.001329 3.542911 0.994290 1.574315 1.697967 2.212644 3.718776 3.479846 4.634775 5.928744 6.482144 6.047085 4.593064 4.979963 4.304603 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:1.6596,-.0012,.0587;2.5903,-.2786,.2021;1.0869,-.6802,.4771;-1.8594,1.1879,-.3579;.1453,-2.5777,1.5942;1.1192,.3139,-1.5854;-1.8361,-2.3047,-.9315;-1.9164,-1.3913,-1.2797;-1.7709,1.6763,.53;-.8079,2.0323,.5825;-1.4207,-2.8087,-1.6424;-1.8669,.9811,1.2801;-.1648,-1.7775,1.1515;-.726,-2.0749,.3938;-1.8633,.3706,-1.7017;-2.4711,.7076,-2.3725;.7071,.4973,-2.4616;.9621,1.4037,-2.6745;.6685,2.4471,.6202;1.1335,1.5851,.4774;.9122,2.7328,1.5099;4.2974,-.7639,.4091;4.7984,-.0854,.8797;4.7332,-.8385,-.45;-1.8784,-.0701,2.3916;-2.7453,-.4897,2.4712;-1.2747,-.768,2.0388;-.9457,.4569,-2.0747; 0.7651733 0.5128486 0.5085202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.79D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 9.10705546e-01 -1.25971822e-01 -2.55358884e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.000561033 -0.000847506 0.000559162 0.000329985 -0.000097557 -0.000155603 0.000591441 0.001110506 -0.001222912 -0.000966231 0.001237262 -0.000322192 -0.000792925 -0.000158272 -0.002673881 -0.002107294 0.000888666 -0.001349789 0.000846307 0.002033717 -0.001360453 -0.000785089 0.000544235 0.003493188 -0.000384628 0.000046132 0.000792716 0.002507743 0.001466038 -0.000670842 0.001460068 -0.003074296 -0.001282762 0.000217199 -0.000959873 0.002709316 -0.000866128 0.000073493 0.001027994 0.000026414 -0.000330851 -0.000168099 0.001282641 -0.000161620 -0.001068448 0.001749185 0.000306949 0.001264276 0.001552217 -0.001593189 -0.000556820 -0.000810905 -0.001130703 0.002574312 -0.001358511 -0.001019290 0.001617830 0.000263489 -0.001122501 -0.000558091 -0.002406008 0.001179987 0.000197934 0.000730979 0.001712241 -0.001554447 -0.003034857 0.001535383 0.000253964 0.000733879 -0.004349200 0.000747896 -0.001211330 0.001534402 -0.000483392 0.001515102 0.002290080 -0.000828069 -0.000026478 -0.001523357 -0.001083058 0.000382700 0.000409125 0.000100273 0.004349200 0.001398725 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.768598112504 -688.768784428236 -0.000186315732 -688.768782496507 0.000001931729 -688.768788153508 -0.000005657001 -688.768788190872 -0.000000037365 -688.768788203136 -0.000000012264 -688.768788203524 -0.000000000388 -688.768788203561 -0.000000000036 -688.768788204 8 6.863520556808e+02 -2.830995316393e+03 8.474869682469e+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) PT101261.500S Tue Aug 1 15:33:20 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 -0.877529 0.506811 0.379230 0.459295 0.344414 0.416625 -0.703512 0.391644 -0.669010 0.504802 0.316122 0.515899 -0.742300 0.441264 -0.775986 0.350237 -0.715442 0.309390 -0.741733 0.456438 0.327221 -0.636456 0.322561 0.322118 -0.721856 0.327110 0.418491 0.474151 1.00000 -19.17673 -19.14278 -19.14060 -19.13844 -19.13728 -19.13527 -19.12923 -19.12811 -19.12405 -1.08199 -1.03465 -1.03241 -1.03072 -1.02596 -1.01950 -1.01452 -1.00866 -1.00160 -0.57654 -0.57212 -0.55443 -0.54901 -0.54699 -0.54166 -0.54151 -0.53784 -0.53319 -0.53283 -0.44626 -0.44020 -0.43012 -0.41420 -0.41155 -0.40676 -0.40139 -0.39367 -0.37701 -0.34500 -0.33939 -0.33828 -0.33618 -0.33374 -0.32929 -0.32819 -0.32517 -0.00068 0.02907 0.03997 0.04481 0.06102 0.07066 0.07923 0.10143 0.10454 0.11102 0.11745 0.12923 0.13025 0.13389 0.14283 0.14543 0.15132 0.15315 0.15622 0.17357 0.17646 0.18155 0.18501 0.18705 0.19072 0.20210 0.20990 0.21141 0.21789 0.22951 0.23257 0.24453 0.25254 0.25453 0.25868 0.26846 0.27434 0.27624 0.27901 0.28232 0.28574 0.29736 0.30219 0.30351 0.31813 0.32407 0.33428 0.35886 0.38978 0.40363 0.41661 0.43002 0.43732 0.46199 0.47712 0.48419 0.49609 0.50773 0.52572 0.52837 0.53383 0.54066 0.55289 0.56174 0.57000 0.59376 0.60126 0.61079 0.62838 0.63673 0.64205 0.67404 0.68760 0.71352 0.91056 0.91774 0.93590 0.94120 0.95740 0.96608 0.97524 0.99670 0.99863 1.00943 1.01662 1.02552 1.03303 1.04051 1.04680 1.05791 1.06948 1.07525 1.09102 1.09404 1.10163 1.11150 1.11260 1.12038 1.13028 1.13767 1.16745 1.18359 1.20879 1.21655 1.25160 1.25716 1.27812 1.28127 1.29062 1.30175 1.31263 1.32394 1.33357 1.34636 1.35635 1.36887 1.37531 1.38844 1.39438 1.41086 1.43374 1.44502 1.46368 1.49157 1.50217 1.52566 1.55736 1.57301 1.57834 1.58411 1.59880 1.60049 1.61403 1.61964 1.63854 1.64354 1.67038 1.69427 1.69726 1.70657 1.75396 1.75509 1.77454 1.78844 1.85831 1.86619 1.88641 1.96782 2.00510 2.01525 2.01716 2.03297 2.04060 2.04670 2.08690 2.19765 2.22464 2.23166 2.27964 2.29160 2.32514 2.34414 2.35161 2.37191 2.39927 2.42868 2.45649 2.53732 2.56399 2.58370 2.59251 2.60945 2.61745 2.62876 2.65408 2.70088 2.70671 2.71878 2.73075 2.75587 2.78985 2.79653 2.80471 2.81928 2.83642 2.88812 3.06246 3.07649 3.08451 3.09549 3.10503 3.10939 3.11979 3.12918 3.13525 3.13947 3.15132 3.16706 3.16858 3.17677 3.18591 3.20204 3.27487 3.27934 3.28473 3.29353 3.30202 3.30485 3.31855 3.32010 3.33165 3.33754 3.50553 3.66505 3.67286 3.68142 3.70462 3.70667 3.72215 3.74284 3.76310 3.85428 3.86467 3.86999 3.90057 3.90664 3.91429 3.91788 3.93875 3.94663 3.96076 4.95792 4.97268 4.98107 5.00436 5.01029 5.02506 5.04553 5.05574 5.14997 5.36325 5.36768 5.38712 5.39033 5.41353 5.45119 5.46746 5.50330 5.58957 5.62992 5.65180 5.65964 5.66495 5.67410 5.68384 5.72831 5.73269 5.74427 49.85133 49.86015 49.87873 49.89390 49.90606 49.91068 49.93292 49.94084 49.97214 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 -0.857142 0.492692 0.376925 0.462477 0.344144 0.414011 -0.715636 0.397918 -0.641676 0.501990 0.318554 0.514493 -0.724927 0.422205 -0.758160 0.350532 -0.715866 0.308538 -0.737681 0.435529 0.332451 -0.642702 0.323184 0.322654 -0.724296 0.330790 0.413151 0.455845 1.00000 7.56193221e-01 1.31252577e-01 -2.16709692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9221 0.3336 -0.5508 2.0271 -19.7874 -47.2599 -45.3838 3.1635 4.2409 -3.0497 17.6896 -9.7829 -7.9067 3.1635 4.2409 -3.0497 127.4286 -29.0135 -16.5708 8.3932 24.9062 -5.8115 -19.9155 7.3731 4.8279 20.5737 -593.7951 -709.2368 -779.4780 27.3706 -50.1173 4.4469 23.0844 76.1767 -47.6351 -443.1483 -253.9335 -144.5911 3.2884 12.2324 35.2496 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7687882 5.248E-9 1.498E-4 6.9988267,-2.1295611,-4.8692655,9.977985,3.5482728,-0.2517616 C01 [X(H19O9)] -0.4910252 -0.6232732 0.08027 -0.000064877 0.000084015 -0.000094704 0.000138899 -0.000236015 0.000114492 -0.000036404 0.000041696 0.000015579 -0.000255530 -0.000135389 -0.000004072 0.000246437 -0.000097346 0.000166854 -0.000104132 0.000010374 -0.000066952 -0.000119553 -0.000025161 0.000073335 0.000019471 -0.000105837 -0.000049815 -0.000103641 -0.000123497 0.000277715 0.000009591 -0.000055860 0.000069620 0.000010273 0.000084624 -0.000015523 0.000297489 0.000313671 -0.000255604 -0.000203995 0.000173796 0.000034657 0.000033094 -0.000026991 -0.000137083 0.000051260 0.000381283 -0.000336968 0.000108091 -0.000015834 0.000059179 0.000142443 -0.000057656 0.000000305 -0.000066539 0.000033500 0.000042612 0.000211906 -0.000310555 -0.000051800 0.000104633 0.000121158 -0.000029541 -0.000182721 0.000221087 0.000006526 0.000218106 0.000122488 -0.000000811 -0.000130516 -0.000052539 0.000027126 -0.000093328 0.000056699 0.000028470 0.000269716 -0.000052076 -0.000330608 -0.000217764 -0.000166688 0.000130825 -0.000087598 0.000016659 0.000120912 -0.000194809 -0.000199605 0.000205275 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:-1.2478,-1.0647,-.3429;-1.8921,-1.6384,-.8114;-.7734,-.5431,-1.0263;1.0625,1.2263,1.4968;.0978,.4433,-3.027;-.0937,-1.8152,.7521;2.8013,0,-1.3317;2.6703,.0124,-.3598;.3156,1.9164,1.5208;-.5655,1.4014,1.6448;3.0901,-.8986,-1.5346;.2681,2.3581,.5946;.233,.5133,-2.0735;1.1767,.2716,-1.9049;2.1301,.0784,1.3691;2.7985,.0749,2.0665;.6059,-2.13,1.3707;.159,-2.243,2.219;-1.8389,.5512,1.7382;-1.7454,-.0548,.9613;-2.6166,1.0938,1.5561;-3.0535,-2.7253,-1.6254;-3.9557,-2.5624,-1.3215;-2.8773,-3.6451,-1.3882;.1109,2.9218,-.8189;.8765,3.4536,-1.0737;.1483,2.1114,-1.3829;1.624,-.7735,1.4506; Gaussian 16 GINC-DEPAZ06 LAMSABHI Optimization basicity/ CONF69 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:-1.2478,-1.0647,-.3429;-1.8921,-1.6384,-.8114;-.7734,-.5431,-1.0263;1.0625,1.2263,1.4968;.0978,.4432,-3.027;-.0937,-1.8152,.7521;2.8013,0,-1.3317;2.6703,.0124,-.3598;.3156,1.9164,1.5208;-.5655,1.4014,1.6448;3.0901,-.8986,-1.5346;.2681,2.3581,.5946;.233,.5133,-2.0735;1.1767,.2716,-1.9049;2.1301,.0784,1.3691;2.7985,.0749,2.0665;.6059,-2.13,1.3707;.159,-2.243,2.219;-1.8389,.5512,1.7382;-1.7454,-.0548,.9613;-2.6166,1.0938,1.5561;-3.0535,-2.7253,-1.6254;-3.9557,-2.5624,-1.3215;-2.8773,-3.6451,-1.3882;.1109,2.9218,-.8189;.8765,3.4536,-1.0737;.1483,2.1114,-1.3829;1.624,-.7735,1.4506; Optimization basicity/ CONF69 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/CONF69/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 13 9 15 13 17 8 11 14 15 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 27 0.9817 0.982 1.759 1.7229 1.7868 1.796 1.0172 1.5728 0.9656 0.9855 0.9808 0.9654 1.744 1.8126 1.028 1.0273 1.534 1.5299 0.9886 1.743 0.9659 0.9943 0.9654 1.698 0.9897 0.9657 0.9659 0.9661 0.9664 0.988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 6 8 8 11 4 4 10 3 3 3 5 5 14 4 4 4 8 8 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 13 13 13 15 15 15 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 5 14 27 14 27 27 8 16 28 16 28 28 18 28 28 20 21 21 23 24 24 26 27 27 107.176 118.5813 120.9444 110.0542 110.7948 88.1898 105.0717 101.4952 110.7664 106.9984 107.7185 106.5337 117.0396 106.9575 106.3234 106.5203 116.8081 101.7091 107.8368 114.4366 105.8566 118.8362 101.4608 106.8515 105.0968 101.5365 109.2489 102.309 110.2174 105.7884 111.1765 110.4169 104.6903 111.4015 102.7833 105.7143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 9 1 7 9 9 7 1 13 15 1 1 9 1 7 9 9 7 1 13 15 2 3 4 6 8 10 12 14 20 27 28 2 3 4 6 8 10 12 14 20 27 28 22 13 15 17 15 19 25 13 19 25 17 22 13 15 17 15 19 25 13 19 25 17 5 4 1 4 1 3 1 4 4 4 3 5 4 1 4 1 3 1 4 4 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.4781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.5266 174.6002 173.2608 171.0833 175.34 175.2606 169.7278 168.8723 168.9065 170.3609 178.7077 179.3068 179.255 181.3931 184.0769 178.6296 178.5267 177.8688 182.4012 182.9604 179.9056 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 2 6 6 6 20 20 20 2 2 3 3 20 20 2 2 3 3 6 6 3 3 6 6 20 20 8 8 8 11 11 11 11 11 11 14 14 14 10 10 10 12 12 12 4 4 12 12 4 4 10 10 3 3 5 5 14 14 4 4 8 8 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 5 14 27 5 14 27 5 14 27 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 3 5 27 3 5 27 4 16 28 4 16 28 8 16 28 8 16 28 20 21 20 21 26 27 26 27 12 26 12 26 12 26 6 18 6 18 6 18 -1.4215 -121.3618 131.921 130.0784 10.138 -96.5791 -136.7434 103.3163 -3.4009 -83.1492 164.3205 152.6128 40.0825 41.6425 -70.8878 -163.3649 -48.8814 -34.9483 79.5352 74.6789 -170.8376 -121.8877 122.7055 112.9133 -2.4935 7.2929 -108.1139 -44.5113 -173.0638 64.3123 65.9272 -62.6253 174.7508 -153.0694 74.1785 -43.3674 -39.3617 -172.1137 70.3404 107.5295 -116.8834 0.5656 -5.0731 130.514 -112.037 -54.6461 -166.2391 58.9923 -52.6007 -67.5211 45.2385 179.2372 -68.0033 42.0866 157.0401 175.2092 -69.8374 -68.2361 46.7173 44.129 -65.5285 -66.2279 -175.8855 167.7096 58.0521 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00034 0.00030 0.00051 0.00068 0.00078 0.00131 0.00172 0.00234 0.00256 0.00277 0.00315 0.00326 0.00388 0.00405 0.00506 0.00519 0.00611 0.00652 0.00710 0.00767 0.00824 0.00845 0.00953 0.01011 0.01024 0.01099 0.01169 0.01190 0.01224 0.01276 0.01344 0.01377 0.01432 0.01517 0.01541 0.01582 0.01609 0.01679 0.01791 0.01890 0.01900 0.02003 0.02221 0.02302 0.02477 0.02614 0.03113 0.03147 0.03614 0.04037 0.04262 0.04438 0.05258 0.05474 0.05622 0.05869 0.06352 0.06613 0.07444 0.31144 0.33503 0.34579 0.39807 0.41622 0.42587 0.43257 0.43541 0.45158 0.45809 0.46863 0.52282 0.52365 0.52442 0.52474 0.52556 0.52558 0.52583 0.52643 Angle between quadratic step and forces= 74.45 degrees. 1 2 3 0.01267143 0.00014176 0.00000001 0.00012283 0.00002711 0.00002711 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.85515 1.85566 3.32408 3.25587 3.37655 3.39388 1.92217 2.97217 1.82476 1.86228 1.85343 1.82435 3.29568 3.42523 1.94267 1.94129 2.89891 2.89106 1.86825 3.29384 1.82534 1.87894 1.82428 3.20869 1.87026 1.82484 1.82525 1.82571 1.82625 1.86699 1.87057 2.06963 2.11088 1.92081 1.93373 1.53920 1.83385 1.77143 1.93324 1.86747 1.88004 1.85936 2.04273 1.86676 1.85569 1.85913 2.03869 1.77516 1.88211 1.99730 1.84755 2.07408 1.77083 1.86491 1.83428 1.77215 1.90675 1.78563 1.92366 1.84636 1.94040 1.92714 1.82719 1.94432 1.79391 1.84506 3.16739 2.99370 3.04735 3.02397 2.98597 3.06026 3.05887 2.96231 2.94738 2.94798 2.97336 3.11904 3.12949 3.12859 3.16591 3.21275 3.11768 3.11588 3.10440 3.18350 3.19326 3.13994 -0.02481 -2.11816 2.30246 2.27030 0.17694 -1.68562 -2.38662 1.80321 -0.05936 -1.45123 2.86793 2.66360 0.69957 0.72680 -1.23723 -2.85126 -0.85314 -0.60996 1.38815 1.30339 -2.98168 -2.12734 2.14162 1.97071 -0.04352 0.12729 -1.88694 -0.77687 -3.02053 1.12246 1.15065 -1.09302 3.04998 -2.67157 1.29466 -0.75690 -0.68699 -3.00395 1.22767 1.87674 -2.04000 0.00987 -0.08854 2.27790 -1.95541 -0.95375 -2.90142 1.02961 -0.91806 -1.17846 0.78956 3.12828 -1.18688 0.73455 2.74087 3.05798 -1.21889 -1.19094 0.81537 0.77020 -1.14369 -1.15590 -3.06978 2.92709 1.01320 -0.00010 -0.00003 -0.00006 -0.00003 -0.00009 -0.00003 -0.00014 -0.00005 -0.00019 0.00006 -0.00007 -0.00008 -0.00010 -0.00001 -0.00002 0.00032 -0.00005 -0.00002 -0.00009 -0.00012 0.00012 0.00025 0.00006 -0.00004 -0.00005 0.00026 0.00012 -0.00007 -0.00030 -0.00021 0.00001 -0.00006 0.00003 0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00008 -0.00007 0.00010 0.00003 0.00002 0.00001 -0.00009 0.00002 0.00002 0.00008 -0.00001 -0.00006 -0.00002 0.00004 -0.00004 0.00001 -0.00007 -0.00001 0.00000 -0.00006 0.00005 0.00008 0.00003 -0.00009 -0.00005 0.00002 0.00003 -0.00009 -0.00001 0.00015 -0.00001 0.00001 -0.00010 -0.00016 -0.00004 0.00009 0.00008 -0.00002 0.00020 0.00003 -0.00008 0.00004 0.00004 0.00001 -0.00000 -0.00003 0.00008 -0.00010 -0.00002 -0.00005 0.00003 0.00000 -0.00007 0.00001 -0.00002 -0.00007 0.00001 -0.00002 -0.00000 0.00003 -0.00000 0.00003 0.00001 0.00004 -0.00004 -0.00006 0.00001 -0.00000 0.00005 0.00003 0.00005 0.00007 -0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00004 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00006 -0.00007 -0.00008 -0.00014 0.00003 0.00001 -0.00007 -0.00009 -0.00007 -0.00005 0.00005 0.00007 -0.00000 -0.00003 0.00008 0.00005 -0.00004 -0.00007 0.00006 0.00008 -0.00002 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00005 -0.00448 -0.00520 -0.00759 -0.00310 -0.00055 0.00145 -0.00027 0.00059 0.00033 -0.00028 -0.00908 -0.00894 0.00070 0.00145 -0.00309 -0.00068 0.00061 -0.00462 0.00028 0.00081 0.00017 -0.00105 0.00027 0.00050 0.00022 -0.00014 -0.00058 -0.00007 0.00124 -0.00723 -0.00040 0.01252 -0.00422 -0.00110 0.00192 0.00135 0.00671 -0.00226 -0.00337 0.00145 0.00063 -0.00419 0.00476 -0.00279 0.00677 -0.00770 0.00615 0.00012 -0.00415 -0.01227 0.01252 -0.00053 -0.00076 -0.00627 -0.00234 -0.00025 -0.00217 0.00108 0.00593 0.00213 -0.00094 -0.00402 0.00177 0.00008 -0.00489 -0.00326 0.00197 0.00030 0.00740 -0.00066 -0.00535 0.00035 0.00254 0.00258 -0.00409 0.01151 0.00311 -0.00682 -0.00285 0.01955 -0.00352 -0.00033 -0.00298 0.00649 -0.00866 -0.00039 -0.00247 0.00321 0.01194 0.00054 0.00622 0.01496 0.00131 0.00699 0.01572 -0.00950 -0.00405 -0.01801 -0.01256 -0.01390 -0.00845 -0.00915 -0.00945 -0.00985 -0.01015 0.00248 0.00218 0.03544 0.03054 0.02012 0.01522 0.02398 0.01908 0.01719 0.02044 0.01890 0.02321 0.02646 0.02492 -0.01859 -0.00792 -0.01593 -0.00736 0.00331 -0.00470 -0.00788 -0.02118 -0.02247 -0.00710 -0.02040 -0.02168 0.00538 0.00476 0.00098 0.00036 0.00975 0.00861 0.01455 0.01341 -0.01242 -0.01656 0.00095 -0.00320 -0.00701 -0.01115 0.02241 0.02744 0.01392 0.01895 0.02106 0.02609 0.00016 0.00005 -0.00446 -0.00520 -0.00759 -0.00310 -0.00055 0.00146 -0.00027 0.00060 0.00033 -0.00028 -0.00909 -0.00893 0.00071 0.00145 -0.00308 -0.00068 0.00059 -0.00462 0.00028 0.00080 0.00017 -0.00106 0.00027 0.00050 0.00022 -0.00014 -0.00058 -0.00007 0.00124 -0.00727 -0.00040 0.01252 -0.00423 -0.00106 0.00193 0.00129 0.00661 -0.00228 -0.00336 0.00146 0.00060 -0.00421 0.00473 -0.00277 0.00672 -0.00768 0.00616 0.00009 -0.00422 -0.01228 0.01252 -0.00045 -0.00078 -0.00632 -0.00233 -0.00027 -0.00216 0.00107 0.00593 0.00213 -0.00093 -0.00399 0.00176 0.00008 -0.00490 -0.00328 0.00194 0.00024 0.00738 -0.00068 -0.00536 0.00032 0.00251 0.00257 -0.00417 0.01152 0.00310 -0.00679 -0.00293 0.01958 -0.00353 -0.00034 -0.00291 0.00648 -0.00866 -0.00037 -0.00249 0.00318 0.01192 0.00058 0.00625 0.01498 0.00129 0.00696 0.01569 -0.00953 -0.00409 -0.01802 -0.01258 -0.01388 -0.00844 -0.00915 -0.00944 -0.00988 -0.01017 0.00246 0.00217 0.03544 0.03054 0.02011 0.01521 0.02400 0.01910 0.01718 0.02045 0.01888 0.02319 0.02647 0.02490 -0.01861 -0.00801 -0.01593 -0.00735 0.00325 -0.00468 -0.00788 -0.02122 -0.02248 -0.00708 -0.02042 -0.02168 0.00537 0.00476 0.00097 0.00035 0.00974 0.00859 0.01455 0.01339 -0.01249 -0.01662 0.00097 -0.00317 -0.00701 -0.01114 0.02238 0.02743 0.01391 0.01896 0.02101 0.02606 1.85531 1.85572 3.31961 3.25067 3.36896 3.39078 1.92162 2.97362 1.82449 1.86288 1.85376 1.82408 3.28659 3.41630 1.94337 1.94274 2.89583 2.89037 1.86884 3.28922 1.82563 1.87974 1.82444 3.20764 1.87053 1.82534 1.82547 1.82557 1.82566 1.86692 1.87182 2.06237 2.11048 1.93333 1.92950 1.53814 1.83578 1.77272 1.93985 1.86520 1.87669 1.86082 2.04332 1.86255 1.86042 1.85637 2.04541 1.76748 1.88827 1.99738 1.84332 2.06180 1.78335 1.86446 1.83350 1.76583 1.90442 1.78536 1.92150 1.84743 1.94633 1.92927 1.82626 1.94033 1.79566 1.84514 3.16249 2.99042 3.04929 3.02421 2.99335 3.05958 3.05351 2.96263 2.94989 2.95055 2.96919 3.13056 3.13259 3.12180 3.16297 3.23233 3.11414 3.11554 3.10148 3.18998 3.18460 3.13958 -0.02730 -2.11498 2.31437 2.27088 0.18319 -1.67064 -2.38533 1.81017 -0.04367 -1.46076 2.86384 2.64558 0.68699 0.71292 -1.24567 -2.86041 -0.86259 -0.61984 1.37798 1.30586 -2.97951 -2.09190 2.17215 1.99082 -0.02831 0.15128 -1.86784 -0.75969 -3.00008 1.14134 1.17384 -1.06655 3.07487 -2.69017 1.28665 -0.77283 -0.69434 -3.00070 1.22299 1.86886 -2.06122 -0.01260 -0.09563 2.25748 -1.97709 -0.94838 -2.89666 1.03058 -0.91770 -1.16872 0.79815 -3.14036 -1.17349 0.72206 2.72424 3.05894 -1.22206 -1.19795 0.80423 0.79257 -1.11626 -1.14198 -3.05082 2.94809 1.03926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000077 0.049619 0.012663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.824210e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 608.4003250546 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) -0.0251077756 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981703 0.000000 0.981975 1.580308 0.000000 3.737757 4.718487 3.587147 0.000000 3.359964 3.633451 2.394717 4.691384 0.000000 1.759025 2.389597 2.289775 3.338015 4.406704 0.000000 4.301915 4.998297 3.628569 3.539471 3.221714 4.002235 0.000000 4.063479 4.872839 3.551305 2.739616 3.730613 3.495128 0.980791 0.000000 3.847655 4.790555 3.704438 1.017168 4.785457 3.831869 4.241258 3.564599 0.000000 3.240100 4.127132 3.310489 1.644029 4.815000 3.371380 4.707306 4.051885 1.028014 0.000000 4.501660 5.088471 3.912939 4.220885 3.602996 4.025584 0.965407 1.544791 4.995754 5.362994 0.000000 3.859105 4.755563 3.482693 1.651051 4.100226 4.191943 3.960836 3.490470 1.027285 1.647178 4.806550 0.000000 2.770953 3.277036 1.795962 3.734109 0.965620 3.675970 2.722078 3.021243 3.859351 3.905408 3.232123 3.243944 0.000000 3.178686 3.776457 2.288798 3.534978 1.566121 3.609476 1.743999 2.164542 3.896443 4.112423 2.273205 3.380278 0.988634 0.000000 3.955743 4.886750 3.815074 1.572803 4.856917 2.985258 2.784107 1.812555 2.587176 3.015337 3.210592 3.043639 3.954713 3.415479 0.000000 4.845202 5.763607 4.765040 2.159558 5.776958 3.696586 3.399043 2.430479 3.138977 3.640486 3.741772 3.712383 4.890108 4.294254 0.965931 0.000000 2.739950 3.353104 3.188511 3.389613 5.120574 0.985478 4.081680 3.441899 4.059564 3.730684 4.016071 4.567252 4.357647 4.101658 2.683388 3.186448 0.000000 3.151277 3.708905 3.780359 3.657040 5.894095 1.548759 4.961846 4.247748 4.220450 3.759800 4.948525 4.880645 5.101783 4.936130 3.161697 3.516053 0.965365 0.000000 2.700259 3.361161 3.158388 2.988689 5.144909 3.101297 5.591027 5.002458 2.559854 1.534037 6.091629 3.002098 4.338611 4.737545 4.014048 4.673274 3.646992 3.468442 0.000000 1.722930 2.381531 2.265849 3.132519 4.421837 2.423053 5.092525 4.609614 2.906282 1.995018 5.506715 3.164058 3.667061 4.106194 3.899216 4.678164 3.162705 3.161777 0.989699 0.000000 3.184198 3.687124 3.570141 3.681972 5.366221 3.933741 6.236145 5.726366 3.045575 2.075970 6.788847 3.293119 4.650956 5.200361 4.857692 5.533664 4.562005 4.390674 0.965666 1.559515 0.000000 2.768152 1.786793 3.212391 6.504180 4.683437 3.903949 6.464608 6.469758 6.541710 5.823557 6.409975 6.465456 4.635765 5.191719 6.610371 7.464309 4.766709 5.033061 4.850157 3.941232 4.989828 0.000000 3.245545 2.317852 3.780465 6.890566 5.326710 4.446717 7.226538 7.173445 6.810459 6.000393 7.242691 6.761951 5.250833 5.891859 7.158943 8.003294 5.314394 5.437641 4.851511 4.047792 4.841703 0.965879 0.000000 3.225925 2.308773 3.765645 6.897584 5.315249 3.959561 6.748071 6.723920 7.041837 6.325462 6.570729 7.061469 5.237997 5.660670 6.822169 7.615003 4.694658 4.919069 5.334960 4.437551 5.585239 0.966123 1.529576 0.000000 4.238516 4.980684 3.581960 3.023731 3.319497 4.994926 4.004776 3.902030 2.554863 2.973079 4.897265 1.529881 2.718382 3.055924 4.116996 4.863468 5.528164 5.992191 3.995078 3.933897 4.052330 6.523257 6.845910 7.237265 0.000000 5.046008 5.801934 4.324129 3.406320 3.672072 5.659976 3.962169 3.945759 3.067481 3.698833 4.904477 2.086500 3.171579 3.302409 4.350953 4.997005 6.101274 6.618754 4.868751 4.829615 4.968536 7.343550 7.720400 8.036314 0.966408 0.000000 3.621993 4.307106 2.832540 3.148277 2.342805 4.476071 3.391014 3.436965 2.915037 3.190698 4.211548 1.996370 1.743027 2.171398 3.953980 4.802959 5.077563 5.651060 4.015565 3.711379 4.161478 5.805534 6.220297 6.503293 0.987971 1.557954 0.000000 3.398363 4.269436 3.454880 2.077712 4.884642 2.126865 3.118643 2.233866 2.992080 3.092228 3.328187 3.518311 4.001329 3.542911 0.994290 1.574315 1.697967 2.212644 3.718776 3.479846 4.634775 5.928744 6.482144 6.047085 4.593064 4.979963 4.304603 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:1.6596,-.0012,.0587;2.5903,-.2786,.2021;1.0869,-.6802,.4771;-1.8594,1.1879,-.3579;.1453,-2.5777,1.5942;1.1192,.3139,-1.5854;-1.8361,-2.3047,-.9315;-1.9164,-1.3913,-1.2797;-1.7709,1.6763,.53;-.8079,2.0323,.5825;-1.4207,-2.8087,-1.6424;-1.8669,.9811,1.2801;-.1648,-1.7775,1.1515;-.726,-2.0749,.3938;-1.8633,.3706,-1.7017;-2.4711,.7076,-2.3725;.7071,.4973,-2.4616;.9621,1.4037,-2.6745;.6685,2.4471,.6202;1.1335,1.5851,.4774;.9122,2.7328,1.5099;4.2974,-.7639,.4091;4.7984,-.0854,.8797;4.7332,-.8385,-.45;-1.8784,-.0701,2.3916;-2.7453,-.4897,2.4712;-1.2747,-.768,2.0388;-.9457,.4569,-2.0747; 0.7651733 0.5128486 0.5085202 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= 1.79D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.768788203563 -688.768788204 1 6.863520569120e+02 -2.830995311331e+03 8.474869619530e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.66D+01 1.16D+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= 1.14D+00 1.32D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.15D-02 1.31D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.04D-05 4.10D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.89D-08 2.97D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 6.59D-11 9.22D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 4.45D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.961 0.349 94.290 0.550 -0.470 95.141 90.739 0.209 88.458 0.721 -0.370 89.005 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6965.800S Tue Aug 1 15:47:55 2023 -19.17673 -19.14278 -19.14060 -19.13844 -19.13728 -19.13527 -19.12923 -19.12811 -19.12405 -1.08199 -1.03465 -1.03241 -1.03072 -1.02596 -1.01950 -1.01452 -1.00866 -1.00160 -0.57654 -0.57212 -0.55443 -0.54901 -0.54699 -0.54166 -0.54151 -0.53784 -0.53319 -0.53283 -0.44626 -0.44020 -0.43012 -0.41420 -0.41155 -0.40676 -0.40139 -0.39367 -0.37701 -0.34500 -0.33939 -0.33828 -0.33618 -0.33374 -0.32929 -0.32819 -0.32517 -0.00068 0.02907 0.03997 0.04481 0.06102 0.07066 0.07923 0.10143 0.10454 0.11102 0.11745 0.12923 0.13025 0.13389 0.14283 0.14543 0.15132 0.15315 0.15622 0.17357 0.17646 0.18155 0.18501 0.18705 0.19072 0.20210 0.20990 0.21141 0.21789 0.22951 0.23257 0.24453 0.25254 0.25453 0.25868 0.26846 0.27434 0.27624 0.27901 0.28232 0.28574 0.29736 0.30219 0.30351 0.31813 0.32407 0.33428 0.35886 0.38978 0.40363 0.41661 0.43002 0.43732 0.46199 0.47712 0.48419 0.49609 0.50773 0.52572 0.52837 0.53383 0.54066 0.55289 0.56174 0.57000 0.59376 0.60126 0.61079 0.62838 0.63673 0.64205 0.67404 0.68760 0.71352 0.91056 0.91774 0.93590 0.94120 0.95740 0.96608 0.97524 0.99670 0.99863 1.00943 1.01662 1.02552 1.03303 1.04051 1.04680 1.05791 1.06948 1.07525 1.09102 1.09404 1.10163 1.11150 1.11260 1.12038 1.13028 1.13767 1.16745 1.18359 1.20879 1.21655 1.25160 1.25716 1.27812 1.28127 1.29062 1.30175 1.31263 1.32394 1.33357 1.34636 1.35635 1.36887 1.37531 1.38844 1.39438 1.41086 1.43374 1.44502 1.46368 1.49157 1.50217 1.52566 1.55736 1.57301 1.57834 1.58411 1.59880 1.60049 1.61403 1.61964 1.63854 1.64354 1.67038 1.69427 1.69726 1.70657 1.75396 1.75509 1.77454 1.78844 1.85831 1.86619 1.88641 1.96782 2.00510 2.01525 2.01716 2.03297 2.04060 2.04670 2.08690 2.19765 2.22464 2.23166 2.27964 2.29160 2.32514 2.34414 2.35161 2.37191 2.39927 2.42868 2.45649 2.53732 2.56399 2.58370 2.59251 2.60945 2.61745 2.62876 2.65408 2.70088 2.70671 2.71878 2.73075 2.75587 2.78985 2.79653 2.80471 2.81928 2.83642 2.88812 3.06246 3.07649 3.08451 3.09549 3.10503 3.10939 3.11979 3.12918 3.13525 3.13947 3.15132 3.16706 3.16858 3.17677 3.18591 3.20204 3.27487 3.27934 3.28473 3.29353 3.30202 3.30485 3.31855 3.32010 3.33165 3.33754 3.50553 3.66505 3.67286 3.68142 3.70462 3.70667 3.72215 3.74284 3.76310 3.85428 3.86467 3.86999 3.90057 3.90664 3.91429 3.91788 3.93875 3.94663 3.96076 4.95792 4.97268 4.98107 5.00436 5.01029 5.02506 5.04553 5.05574 5.14997 5.36325 5.36768 5.38712 5.39033 5.41353 5.45119 5.46746 5.50330 5.58957 5.62992 5.65180 5.65964 5.66495 5.67410 5.68384 5.72831 5.73269 5.74427 49.85133 49.86015 49.87873 49.89390 49.90606 49.91068 49.93292 49.94084 49.97214 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 -0.857142 0.492692 0.376925 0.462477 0.344144 0.414011 -0.715636 0.397918 -0.641676 0.501990 0.318554 0.514493 -0.724927 0.422205 -0.758160 0.350533 -0.715865 0.308538 -0.737681 0.435529 0.332451 -0.642702 0.323184 0.322654 -0.724296 0.330790 0.413151 0.455845 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 0.012475 0.000836 0.837284 0.041422 0.048218 0.006683 0.030300 0.003136 0.019646 1.00000 7.56193157e-01 1.31252705e-01 -2.16709574e-01 9.79608487e+01 3.49135534e-01 9.42898346e+01 5.50441056e-01 -4.69579338e-01 9.51414216e+01 -95.7385 -14.3924 -7.6646 -0.0011 -0.0008 -0.0004 8.5477 16.9449 31.7282 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 -95.5938 14.8548 31.5267 36.2778 43.7917 47.7453 57.6458 66.0100 79.6412 81.1000 113.8149 151.6622 190.8425 201.8416 205.4205 219.5480 228.5748 240.3181 250.3582 271.3698 274.5514 287.0818 292.2592 295.6746 298.6169 310.8228 325.4300 333.6790 346.6202 362.0026 374.8482 438.8603 468.3516 473.0516 503.3925 542.5709 618.2746 674.7422 691.5970 710.3501 750.3863 796.7526 811.1476 834.4989 840.4947 893.6392 983.7088 1022.9709 1365.8511 1585.9786 1599.9873 1601.1913 1609.1400 1614.1557 1626.0360 1630.9064 1638.3181 1720.0106 1745.8327 2521.4028 2628.0284 2841.0940 3206.3881 3292.4563 3299.4007 3354.3266 3376.9638 3466.8479 3477.4113 3490.2064 3780.3796 3813.8358 3820.0498 3820.8742 3824.9372 3825.8039 3826.5001 3858.5633 1.0523 4.5640 5.0449 5.0642 5.5051 4.5813 5.7980 6.0710 4.9546 5.5536 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-47.6351 -443.1483 -253.9334 -144.5911 3.2884 12.2324 35.2496 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.7687882 1.31E-9 1.498E-4 0.2308959 0.2533789 -688.5154093 -688.5144651 -688.5905218 6.998827,-2.1295618,-4.8692652,9.9779838,3.5482731,-0.2517606 C01 [X(H19O9)] -0.4910252 -0.6232731 0.0802701 -1.1855908 -0.084723 -0.0300184 -0.0939563 -1.1801969 -0.0385738 -0.0342375 -0.0472483 -1.1305514 0.7017069 0.2719138 0.1986475 0.2737865 0.6599679 0.1941383 0.1526682 0.1495444 0.4141452 0.5864423 0.1873584 -0.2558361 0.1833194 0.591029 -0.2483049 -0.2347033 -0.2254122 0.5457873 0.9968738 -0.6023582 0.0328687 -0.5896719 0.9297398 0.0057597 0.0334496 0.0049405 0.3721836 0.370684 0.018913 0.0677061 0.0134527 0.4094137 -0.0321166 0.011347 -0.013111 0.3267206 0.6124486 -0.1483597 0.3070641 -0.1568781 0.4976083 -0.1512123 0.3493794 -0.1610887 0.7058012 -1.1290214 0.0105127 -0.0285821 0.0038076 -0.6496138 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-0.000217769 -0.000166691 0.000130823 -0.000087601 0.000016677 0.000120921 -0.000194828 -0.000199633 0.000205275 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:-1.2478,-1.0647,-.3429;-1.8921,-1.6384,-.8114;-.7734,-.5431,-1.0263;1.0625,1.2263,1.4968;.0978,.4433,-3.027;-.0937,-1.8152,.7521;2.8013,0,-1.3317;2.6703,.0124,-.3598;.3156,1.9164,1.5208;-.5655,1.4014,1.6448;3.0901,-.8986,-1.5346;.2681,2.3581,.5946;.233,.5133,-2.0735;1.1767,.2716,-1.9049;2.1301,.0784,1.3691;2.7985,.0749,2.0665;.6059,-2.13,1.3707;.159,-2.243,2.219;-1.8389,.5512,1.7382;-1.7454,-.0548,.9613;-2.6166,1.0938,1.5561;-3.0535,-2.7253,-1.6254;-3.9557,-2.5624,-1.3215;-2.8773,-3.6451,-1.3882;.1109,2.9218,-.8189;.8765,3.4536,-1.0737;.1483,2.1114,-1.3829;1.624,-.7735,1.4506; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2478,-1.0647,-.3429;-1.8921,-1.6384,-.8114;-.7734,-.5431,-1.0263;1.0625,1.2263,1.4968;.0978,.4432,-3.027;-.0937,-1.8152,.7521;2.8013,0,-1.3317;2.6703,.0124,-.3598;.3156,1.9164,1.5208;-.5655,1.4014,1.6448;3.0901,-.8986,-1.5346;.2681,2.3581,.5946;.233,.5133,-2.0735;1.1767,.2716,-1.9049;2.1301,.0784,1.3691;2.7985,.0749,2.0665;.6059,-2.13,1.3707;.159,-2.243,2.219;-1.8389,.5512,1.7382;-1.7454,-.0548,.9613;-2.6166,1.0938,1.5561;-3.0535,-2.7253,-1.6254;-3.9557,-2.5624,-1.3215;-2.8773,-3.6451,-1.3882;.1109,2.9218,-.8189;.8765,3.4536,-1.0737;.1483,2.1114,-1.3829;1.624,-.7735,1.4506; 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/ CONF69 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 45 608.4003250546 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) -0.0251077756 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981703 0.000000 0.981975 1.580308 0.000000 3.737757 4.718487 3.587147 0.000000 3.359964 3.633451 2.394717 4.691384 0.000000 1.759025 2.389597 2.289775 3.338015 4.406704 0.000000 4.301915 4.998297 3.628569 3.539471 3.221714 4.002235 0.000000 4.063479 4.872839 3.551305 2.739616 3.730613 3.495128 0.980791 0.000000 3.847655 4.790555 3.704438 1.017168 4.785457 3.831869 4.241258 3.564599 0.000000 3.240100 4.127132 3.310489 1.644029 4.815000 3.371380 4.707306 4.051885 1.028014 0.000000 4.501660 5.088471 3.912939 4.220885 3.602996 4.025584 0.965407 1.544791 4.995754 5.362994 0.000000 3.859105 4.755563 3.482693 1.651051 4.100226 4.191943 3.960836 3.490470 1.027285 1.647178 4.806550 0.000000 2.770953 3.277036 1.795962 3.734109 0.965620 3.675970 2.722078 3.021243 3.859351 3.905408 3.232123 3.243944 0.000000 3.178686 3.776457 2.288798 3.534978 1.566121 3.609476 1.743999 2.164542 3.896443 4.112423 2.273205 3.380278 0.988634 0.000000 3.955743 4.886750 3.815074 1.572803 4.856917 2.985258 2.784107 1.812555 2.587176 3.015337 3.210592 3.043639 3.954713 3.415479 0.000000 4.845202 5.763607 4.765040 2.159558 5.776958 3.696586 3.399043 2.430479 3.138977 3.640486 3.741772 3.712383 4.890108 4.294254 0.965931 0.000000 2.739950 3.353104 3.188511 3.389613 5.120574 0.985478 4.081680 3.441899 4.059564 3.730684 4.016071 4.567252 4.357647 4.101658 2.683388 3.186448 0.000000 3.151277 3.708905 3.780359 3.657040 5.894095 1.548759 4.961846 4.247748 4.220450 3.759800 4.948525 4.880645 5.101783 4.936130 3.161697 3.516053 0.965365 0.000000 2.700259 3.361161 3.158388 2.988689 5.144909 3.101297 5.591027 5.002458 2.559854 1.534037 6.091629 3.002098 4.338611 4.737545 4.014048 4.673274 3.646992 3.468442 0.000000 1.722930 2.381531 2.265849 3.132519 4.421837 2.423053 5.092525 4.609614 2.906282 1.995018 5.506715 3.164058 3.667061 4.106194 3.899216 4.678164 3.162705 3.161777 0.989699 0.000000 3.184198 3.687124 3.570141 3.681972 5.366221 3.933741 6.236145 5.726366 3.045575 2.075970 6.788847 3.293119 4.650956 5.200361 4.857692 5.533664 4.562005 4.390674 0.965666 1.559515 0.000000 2.768152 1.786793 3.212391 6.504180 4.683437 3.903949 6.464608 6.469758 6.541710 5.823557 6.409975 6.465456 4.635765 5.191719 6.610371 7.464309 4.766709 5.033061 4.850157 3.941232 4.989828 0.000000 3.245545 2.317852 3.780465 6.890566 5.326710 4.446717 7.226538 7.173445 6.810459 6.000393 7.242691 6.761951 5.250833 5.891859 7.158943 8.003294 5.314394 5.437641 4.851511 4.047792 4.841703 0.965879 0.000000 3.225925 2.308773 3.765645 6.897584 5.315249 3.959561 6.748071 6.723920 7.041837 6.325462 6.570729 7.061469 5.237997 5.660670 6.822169 7.615003 4.694658 4.919069 5.334960 4.437551 5.585239 0.966123 1.529576 0.000000 4.238516 4.980684 3.581960 3.023731 3.319497 4.994926 4.004776 3.902030 2.554863 2.973079 4.897265 1.529881 2.718382 3.055924 4.116996 4.863468 5.528164 5.992191 3.995078 3.933897 4.052330 6.523257 6.845910 7.237265 0.000000 5.046008 5.801934 4.324129 3.406320 3.672072 5.659976 3.962169 3.945759 3.067481 3.698833 4.904477 2.086500 3.171579 3.302409 4.350953 4.997005 6.101274 6.618754 4.868751 4.829615 4.968536 7.343550 7.720400 8.036314 0.966408 0.000000 3.621993 4.307106 2.832540 3.148277 2.342805 4.476071 3.391014 3.436965 2.915037 3.190698 4.211548 1.996370 1.743027 2.171398 3.953980 4.802959 5.077563 5.651060 4.015565 3.711379 4.161478 5.805534 6.220297 6.503293 0.987971 1.557954 0.000000 3.398363 4.269436 3.454880 2.077712 4.884642 2.126865 3.118643 2.233866 2.992080 3.092228 3.328187 3.518311 4.001329 3.542911 0.994290 1.574315 1.697967 2.212644 3.718776 3.479846 4.634775 5.928744 6.482144 6.047085 4.593064 4.979963 4.304603 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:1.6596,-.0012,.0587;2.5903,-.2786,.2021;1.0869,-.6802,.4771;-1.8594,1.1879,-.3579;.1453,-2.5777,1.5942;1.1192,.3139,-1.5854;-1.8361,-2.3047,-.9315;-1.9164,-1.3913,-1.2797;-1.7709,1.6763,.53;-.8079,2.0323,.5825;-1.4207,-2.8087,-1.6424;-1.8669,.9811,1.2801;-.1648,-1.7775,1.1515;-.726,-2.0749,.3938;-1.8633,.3706,-1.7017;-2.4711,.7076,-2.3725;.7071,.4973,-2.4616;.9621,1.4037,-2.6745;.6685,2.4471,.6202;1.1335,1.5851,.4774;.9122,2.7328,1.5099;4.2974,-.7639,.4091;4.7984,-.0854,.8797;4.7332,-.8385,-.45;-1.8784,-.0701,2.3916;-2.7453,-.4897,2.4712;-1.2747,-.768,2.0388;-.9457,.4569,-2.0747; 0.7651733 0.5128486 0.5085202 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= 1.79D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.768788203570 -688.768788204 1 6.863520552174e+02 -2.830995311331e+03 8.474869636481e+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. PT143.100S Tue Aug 1 15:48:14 2023 -19.17673 -19.14278 -19.14060 -19.13844 -19.13728 -19.13527 -19.12923 -19.12811 -19.12405 -1.08199 -1.03465 -1.03241 -1.03072 -1.02596 -1.01950 -1.01452 -1.00866 -1.00160 -0.57654 -0.57212 -0.55443 -0.54901 -0.54699 -0.54166 -0.54151 -0.53784 -0.53319 -0.53283 -0.44626 -0.44020 -0.43012 -0.41420 -0.41155 -0.40676 -0.40139 -0.39367 -0.37701 -0.34500 -0.33939 -0.33828 -0.33618 -0.33374 -0.32929 -0.32819 -0.32517 -0.00068 0.02907 0.03997 0.04481 0.06102 0.07066 0.07923 0.10143 0.10454 0.11102 0.11745 0.12923 0.13025 0.13389 0.14283 0.14543 0.15132 0.15315 0.15622 0.17357 0.17646 0.18155 0.18501 0.18705 0.19072 0.20210 0.20990 0.21141 0.21789 0.22951 0.23257 0.24453 0.25254 0.25453 0.25868 0.26846 0.27434 0.27624 0.27901 0.28232 0.28574 0.29736 0.30219 0.30351 0.31813 0.32407 0.33428 0.35886 0.38978 0.40363 0.41661 0.43002 0.43732 0.46199 0.47712 0.48419 0.49609 0.50773 0.52572 0.52837 0.53383 0.54066 0.55289 0.56174 0.57000 0.59376 0.60126 0.61079 0.62838 0.63673 0.64205 0.67404 0.68760 0.71352 0.91056 0.91774 0.93590 0.94120 0.95740 0.96608 0.97524 0.99670 0.99863 1.00943 1.01662 1.02552 1.03303 1.04051 1.04680 1.05791 1.06948 1.07525 1.09102 1.09404 1.10163 1.11150 1.11260 1.12038 1.13028 1.13767 1.16745 1.18359 1.20879 1.21655 1.25160 1.25716 1.27812 1.28127 1.29062 1.30175 1.31263 1.32394 1.33357 1.34636 1.35635 1.36887 1.37531 1.38844 1.39438 1.41086 1.43374 1.44502 1.46368 1.49157 1.50217 1.52566 1.55736 1.57301 1.57834 1.58411 1.59880 1.60049 1.61403 1.61964 1.63854 1.64354 1.67038 1.69427 1.69726 1.70657 1.75396 1.75509 1.77454 1.78844 1.85831 1.86619 1.88641 1.96782 2.00510 2.01525 2.01716 2.03297 2.04060 2.04670 2.08690 2.19765 2.22464 2.23166 2.27964 2.29160 2.32514 2.34414 2.35161 2.37191 2.39927 2.42868 2.45649 2.53732 2.56399 2.58370 2.59251 2.60945 2.61745 2.62876 2.65408 2.70088 2.70671 2.71878 2.73075 2.75587 2.78985 2.79653 2.80471 2.81928 2.83642 2.88812 3.06246 3.07649 3.08451 3.09549 3.10503 3.10939 3.11979 3.12918 3.13525 3.13947 3.15132 3.16706 3.16858 3.17677 3.18591 3.20204 3.27487 3.27934 3.28473 3.29353 3.30202 3.30485 3.31855 3.32010 3.33165 3.33754 3.50553 3.66505 3.67286 3.68142 3.70462 3.70667 3.72215 3.74284 3.76310 3.85428 3.86467 3.86999 3.90057 3.90664 3.91429 3.91788 3.93875 3.94663 3.96076 4.95792 4.97268 4.98107 5.00436 5.01029 5.02506 5.04553 5.05574 5.14997 5.36325 5.36768 5.38712 5.39033 5.41353 5.45119 5.46746 5.50330 5.58957 5.62992 5.65180 5.65964 5.66495 5.67410 5.68384 5.72831 5.73269 5.74427 49.85133 49.86015 49.87873 49.89390 49.90606 49.91068 49.93292 49.94084 49.97214 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 -0.857142 0.492692 0.376925 0.462477 0.344144 0.414011 -0.715636 0.397918 -0.641676 0.501990 0.318554 0.514493 -0.724927 0.422205 -0.758160 0.350532 -0.715866 0.308538 -0.737681 0.435529 0.332451 -0.642702 0.323184 0.322654 -0.724296 0.330790 0.413151 0.455845 1.00000 1.9221 0.3336 -0.5508 2.0271 -19.7874 -47.2599 -45.3838 3.1635 4.2409 -3.0497 17.6896 -9.7829 -7.9067 3.1635 4.2409 -3.0497 127.4286 -29.0135 -16.5708 8.3932 24.9062 -5.8115 -19.9155 7.3731 4.8279 20.5737 -593.7952 -709.2368 -779.4781 27.3706 -50.1173 4.4469 23.0844 76.1767 -47.6351 -443.1483 -253.9335 -144.5911 3.2884 12.2324 35.2496 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF69water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7687882 RMSD=1.774e-09 Dipole=-0.4910251,-0.6232731,0.08027 Quadrupole=6.9988279,-2.1295621,-4.8692658,9.9779852,3.5482725,-0.2517612 PG=C01 [X(H19O9)] 0 -1.2478004193 -1.064726451 -0.3428675369 0 -1.8921276946 -1.6383710585 -0.8113926514 0 -0.7734018038 -0.5430954162 -1.0263309197 0 1.0625125663 1.2263186734 1.4968045209 0 0.0977781589 0.4432500941 -3.0270405884 0 -0.0936631276 -1.815223088 0.7520718206 0 2.8012749911 -0.0000215438 -1.3317370688 0 2.6702775605 0.0124161303 -0.3598133128 0 0.3155921214 1.9163646061 1.5208257284 0 -0.565453 1.4013916376 1.6448230225 0 3.0900596284 -0.898601295 -1.5346370962 0 0.2681447232 2.3581067696 0.5945824633 0 0.2330154366 0.5133237116 -2.0735092394 0 1.1767075594 0.2716332478 -1.904901909 0 2.1300996362 0.0784239621 1.3691189312 0 2.7984559559 0.0749440565 2.0664782064 0 0.6058566453 -2.1300258959 1.3707298393 0 0.1590372912 -2.2429953066 2.2189755449 0 -1.8388883261 0.5511525176 1.7382262492 0 -1.745444334 -0.0548204443 0.9613294552 0 -2.6165973473 1.0938410562 1.5561047458 0 -3.0534539264 -2.7252890276 -1.6253709573 0 -3.9557025997 -2.5624426509 -1.3214770139 0 -2.8773158796 -3.6451389796 -1.3882102894 0 0.1108749876 2.9217972591 -0.8189432667 0 0.8765198337 3.4536041393 -1.0737248 0 0.1483356535 2.1114416262 -1.3828637132 0 1.6240250487 -0.7735464104 1.4506493117 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:-1.2478,-1.0647,-.3429;-1.8921,-1.6384,-.8114;-.7734,-.5431,-1.0263;1.0625,1.2263,1.4968;.0978,.4432,-3.027;-.0937,-1.8152,.7521;2.8013,0,-1.3317;2.6703,.0124,-.3598;.3156,1.9164,1.5208;-.5655,1.4014,1.6448;3.0901,-.8986,-1.5346;.2681,2.3581,.5946;.233,.5133,-2.0735;1.1767,.2716,-1.9049;2.1301,.0784,1.3691;2.7985,.0749,2.0665;.6059,-2.13,1.3707;.159,-2.243,2.219;-1.8389,.5512,1.7382;-1.7454,-.0548,.9613;-2.6166,1.0938,1.5561;-3.0535,-2.7253,-1.6254;-3.9557,-2.5624,-1.3215;-2.8773,-3.6451,-1.3882;.1109,2.9218,-.8189;.8765,3.4536,-1.0737;.1483,2.1114,-1.3829;1.624,-.7735,1.4506; 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/ CONF69 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 45 608.4003250546 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) -0.0251077756 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981703 0.000000 0.981975 1.580308 0.000000 3.737757 4.718487 3.587147 0.000000 3.359964 3.633451 2.394717 4.691384 0.000000 1.759025 2.389597 2.289775 3.338015 4.406704 0.000000 4.301915 4.998297 3.628569 3.539471 3.221714 4.002235 0.000000 4.063479 4.872839 3.551305 2.739616 3.730613 3.495128 0.980791 0.000000 3.847655 4.790555 3.704438 1.017168 4.785457 3.831869 4.241258 3.564599 0.000000 3.240100 4.127132 3.310489 1.644029 4.815000 3.371380 4.707306 4.051885 1.028014 0.000000 4.501660 5.088471 3.912939 4.220885 3.602996 4.025584 0.965407 1.544791 4.995754 5.362994 0.000000 3.859105 4.755563 3.482693 1.651051 4.100226 4.191943 3.960836 3.490470 1.027285 1.647178 4.806550 0.000000 2.770953 3.277036 1.795962 3.734109 0.965620 3.675970 2.722078 3.021243 3.859351 3.905408 3.232123 3.243944 0.000000 3.178686 3.776457 2.288798 3.534978 1.566121 3.609476 1.743999 2.164542 3.896443 4.112423 2.273205 3.380278 0.988634 0.000000 3.955743 4.886750 3.815074 1.572803 4.856917 2.985258 2.784107 1.812555 2.587176 3.015337 3.210592 3.043639 3.954713 3.415479 0.000000 4.845202 5.763607 4.765040 2.159558 5.776958 3.696586 3.399043 2.430479 3.138977 3.640486 3.741772 3.712383 4.890108 4.294254 0.965931 0.000000 2.739950 3.353104 3.188511 3.389613 5.120574 0.985478 4.081680 3.441899 4.059564 3.730684 4.016071 4.567252 4.357647 4.101658 2.683388 3.186448 0.000000 3.151277 3.708905 3.780359 3.657040 5.894095 1.548759 4.961846 4.247748 4.220450 3.759800 4.948525 4.880645 5.101783 4.936130 3.161697 3.516053 0.965365 0.000000 2.700259 3.361161 3.158388 2.988689 5.144909 3.101297 5.591027 5.002458 2.559854 1.534037 6.091629 3.002098 4.338611 4.737545 4.014048 4.673274 3.646992 3.468442 0.000000 1.722930 2.381531 2.265849 3.132519 4.421837 2.423053 5.092525 4.609614 2.906282 1.995018 5.506715 3.164058 3.667061 4.106194 3.899216 4.678164 3.162705 3.161777 0.989699 0.000000 3.184198 3.687124 3.570141 3.681972 5.366221 3.933741 6.236145 5.726366 3.045575 2.075970 6.788847 3.293119 4.650956 5.200361 4.857692 5.533664 4.562005 4.390674 0.965666 1.559515 0.000000 2.768152 1.786793 3.212391 6.504180 4.683437 3.903949 6.464608 6.469758 6.541710 5.823557 6.409975 6.465456 4.635765 5.191719 6.610371 7.464309 4.766709 5.033061 4.850157 3.941232 4.989828 0.000000 3.245545 2.317852 3.780465 6.890566 5.326710 4.446717 7.226538 7.173445 6.810459 6.000393 7.242691 6.761951 5.250833 5.891859 7.158943 8.003294 5.314394 5.437641 4.851511 4.047792 4.841703 0.965879 0.000000 3.225925 2.308773 3.765645 6.897584 5.315249 3.959561 6.748071 6.723920 7.041837 6.325462 6.570729 7.061469 5.237997 5.660670 6.822169 7.615003 4.694658 4.919069 5.334960 4.437551 5.585239 0.966123 1.529576 0.000000 4.238516 4.980684 3.581960 3.023731 3.319497 4.994926 4.004776 3.902030 2.554863 2.973079 4.897265 1.529881 2.718382 3.055924 4.116996 4.863468 5.528164 5.992191 3.995078 3.933897 4.052330 6.523257 6.845910 7.237265 0.000000 5.046008 5.801934 4.324129 3.406320 3.672072 5.659976 3.962169 3.945759 3.067481 3.698833 4.904477 2.086500 3.171579 3.302409 4.350953 4.997005 6.101274 6.618754 4.868751 4.829615 4.968536 7.343550 7.720400 8.036314 0.966408 0.000000 3.621993 4.307106 2.832540 3.148277 2.342805 4.476071 3.391014 3.436965 2.915037 3.190698 4.211548 1.996370 1.743027 2.171398 3.953980 4.802959 5.077563 5.651060 4.015565 3.711379 4.161478 5.805534 6.220297 6.503293 0.987971 1.557954 0.000000 3.398363 4.269436 3.454880 2.077712 4.884642 2.126865 3.118643 2.233866 2.992080 3.092228 3.328187 3.518311 4.001329 3.542911 0.994290 1.574315 1.697967 2.212644 3.718776 3.479846 4.634775 5.928744 6.482144 6.047085 4.593064 4.979963 4.304603 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:1.6596,-.0012,.0587;2.5903,-.2786,.2021;1.0869,-.6802,.4771;-1.8594,1.1879,-.3579;.1453,-2.5777,1.5942;1.1192,.3139,-1.5854;-1.8361,-2.3047,-.9315;-1.9164,-1.3913,-1.2797;-1.7709,1.6763,.53;-.8079,2.0323,.5825;-1.4207,-2.8087,-1.6424;-1.8669,.9811,1.2801;-.1648,-1.7775,1.1515;-.726,-2.0749,.3938;-1.8633,.3706,-1.7017;-2.4711,.7076,-2.3725;.7071,.4973,-2.4616;.9621,1.4037,-2.6745;.6685,2.4471,.6202;1.1335,1.5851,.4774;.9122,2.7328,1.5099;4.2974,-.7639,.4091;4.7984,-.0854,.8797;4.7332,-.8385,-.45;-1.8784,-.0701,2.3916;-2.7453,-.4897,2.4712;-1.2747,-.768,2.0388;-.9457,.4569,-2.0747; 0.7651733 0.5128486 0.5085202 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= 1.79D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.768788203571 -688.768788204 1 6.863520552174e+02 -2.830995311331e+03 8.474869636481e+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. PT1424.100S Tue Aug 1 15:51:38 2023 -19.17673 -19.14278 -19.14060 -19.13844 -19.13728 -19.13527 -19.12923 -19.12811 -19.12405 -1.08199 -1.03465 -1.03241 -1.03072 -1.02596 -1.01950 -1.01452 -1.00866 -1.00160 -0.57654 -0.57212 -0.55443 -0.54901 -0.54699 -0.54166 -0.54151 -0.53784 -0.53319 -0.53283 -0.44626 -0.44020 -0.43012 -0.41420 -0.41155 -0.40676 -0.40139 -0.39367 -0.37701 -0.34500 -0.33939 -0.33828 -0.33618 -0.33374 -0.32929 -0.32819 -0.32517 -0.00068 0.02907 0.03997 0.04481 0.06102 0.07066 0.07923 0.10143 0.10454 0.11102 0.11745 0.12923 0.13025 0.13389 0.14283 0.14543 0.15132 0.15315 0.15622 0.17357 0.17646 0.18155 0.18501 0.18705 0.19072 0.20210 0.20990 0.21141 0.21789 0.22951 0.23257 0.24453 0.25254 0.25453 0.25868 0.26846 0.27434 0.27624 0.27901 0.28232 0.28574 0.29736 0.30219 0.30351 0.31813 0.32407 0.33428 0.35886 0.38978 0.40363 0.41661 0.43002 0.43732 0.46199 0.47712 0.48419 0.49609 0.50773 0.52572 0.52837 0.53383 0.54066 0.55289 0.56174 0.57000 0.59376 0.60126 0.61079 0.62838 0.63673 0.64205 0.67404 0.68760 0.71352 0.91056 0.91774 0.93590 0.94120 0.95740 0.96608 0.97524 0.99670 0.99863 1.00943 1.01662 1.02552 1.03303 1.04051 1.04680 1.05791 1.06948 1.07525 1.09102 1.09404 1.10163 1.11150 1.11260 1.12038 1.13028 1.13767 1.16745 1.18359 1.20879 1.21655 1.25160 1.25716 1.27812 1.28127 1.29062 1.30175 1.31263 1.32394 1.33357 1.34636 1.35635 1.36887 1.37531 1.38844 1.39438 1.41086 1.43374 1.44502 1.46368 1.49157 1.50217 1.52566 1.55736 1.57301 1.57834 1.58411 1.59880 1.60049 1.61403 1.61964 1.63854 1.64354 1.67038 1.69427 1.69726 1.70657 1.75396 1.75509 1.77454 1.78844 1.85831 1.86619 1.88641 1.96782 2.00510 2.01525 2.01716 2.03297 2.04060 2.04670 2.08690 2.19765 2.22464 2.23166 2.27964 2.29160 2.32514 2.34414 2.35161 2.37191 2.39927 2.42868 2.45649 2.53732 2.56399 2.58370 2.59251 2.60945 2.61745 2.62876 2.65408 2.70088 2.70671 2.71878 2.73075 2.75587 2.78985 2.79653 2.80471 2.81928 2.83642 2.88812 3.06246 3.07649 3.08451 3.09549 3.10503 3.10939 3.11979 3.12918 3.13525 3.13947 3.15132 3.16706 3.16858 3.17677 3.18591 3.20204 3.27487 3.27934 3.28473 3.29353 3.30202 3.30485 3.31855 3.32010 3.33165 3.33754 3.50553 3.66505 3.67286 3.68142 3.70462 3.70667 3.72215 3.74284 3.76310 3.85428 3.86467 3.86999 3.90057 3.90664 3.91429 3.91788 3.93875 3.94663 3.96076 4.95792 4.97268 4.98107 5.00436 5.01029 5.02506 5.04553 5.05574 5.14997 5.36325 5.36768 5.38712 5.39033 5.41353 5.45119 5.46746 5.50330 5.58957 5.62992 5.65180 5.65964 5.66495 5.67410 5.68384 5.72831 5.73269 5.74427 49.85133 49.86015 49.87873 49.89390 49.90606 49.91068 49.93292 49.94084 49.97214 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 -0.857142 0.492692 0.376925 0.462477 0.344144 0.414011 -0.715636 0.397918 -0.641676 0.501990 0.318554 0.514493 -0.724927 0.422205 -0.758160 0.350532 -0.715866 0.308538 -0.737681 0.435529 0.332451 -0.642702 0.323184 0.322654 -0.724296 0.330790 0.413151 0.455845 1.00000 1.9221 0.3336 -0.5508 2.0271 -19.7874 -47.2599 -45.3838 3.1635 4.2409 -3.0497 17.6896 -9.7829 -7.9067 3.1635 4.2409 -3.0497 127.4286 -29.0135 -16.5708 8.3932 24.9062 -5.8115 -19.9155 7.3731 4.8279 20.5737 -593.7952 -709.2368 -779.4781 27.3706 -50.1173 4.4469 23.0844 76.1767 -47.6351 -443.1483 -253.9335 -144.5911 3.2884 12.2324 35.2496 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF69 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7687882 RMSD=1.774e-09 Dipole=-0.4910251,-0.6232731,0.08027 Quadrupole=6.9988279,-2.1295621,-4.8692658,9.9779852,3.5482725,-0.2517612 PG=C01 [X(H19O9)] 0 -1.2478004193 -1.064726451 -0.3428675369 0 -1.8921276946 -1.6383710585 -0.8113926514 0 -0.7734018038 -0.5430954162 -1.0263309197 0 1.0625125663 1.2263186734 1.4968045209 0 0.0977781589 0.4432500941 -3.0270405884 0 -0.0936631276 -1.815223088 0.7520718206 0 2.8012749911 -0.0000215438 -1.3317370688 0 2.6702775605 0.0124161303 -0.3598133128 0 0.3155921214 1.9163646061 1.5208257284 0 -0.565453 1.4013916376 1.6448230225 0 3.0900596284 -0.898601295 -1.5346370962 0 0.2681447232 2.3581067696 0.5945824633 0 0.2330154366 0.5133237116 -2.0735092394 0 1.1767075594 0.2716332478 -1.904901909 0 2.1300996362 0.0784239621 1.3691189312 0 2.7984559559 0.0749440565 2.0664782064 0 0.6058566453 -2.1300258959 1.3707298393 0 0.1590372912 -2.2429953066 2.2189755449 0 -1.8388883261 0.5511525176 1.7382262492 0 -1.745444334 -0.0548204443 0.9613294552 0 -2.6165973473 1.0938410562 1.5561047458 0 -3.0534539264 -2.7252890276 -1.6253709573 0 -3.9557025997 -2.5624426509 -1.3214770139 0 -2.8773158796 -3.6451389796 -1.3882102894 0 0.1108749876 2.9217972591 -0.8189432667 0 0.8765198337 3.4536041393 -1.0737248 0 0.1483356535 2.1114416262 -1.3828637132 0 1.6240250487 -0.7735464104 1.4506493117 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:-1.2478,-1.0647,-.3429;-1.8921,-1.6384,-.8114;-.7734,-.5431,-1.0263;1.0625,1.2263,1.4968;.0978,.4432,-3.027;-.0937,-1.8152,.7521;2.8013,0,-1.3317;2.6703,.0124,-.3598;.3156,1.9164,1.5208;-.5655,1.4014,1.6448;3.0901,-.8986,-1.5346;.2681,2.3581,.5946;.233,.5133,-2.0735;1.1767,.2716,-1.9049;2.1301,.0784,1.3691;2.7985,.0749,2.0665;.6059,-2.13,1.3707;.159,-2.243,2.219;-1.8389,.5512,1.7382;-1.7454,-.0548,.9613;-2.6166,1.0938,1.5561;-3.0535,-2.7253,-1.6254;-3.9557,-2.5624,-1.3215;-2.8773,-3.6451,-1.3882;.1109,2.9218,-.8189;.8765,3.4536,-1.0737;.1483,2.1114,-1.3829;1.624,-.7735,1.4506; 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/ CONF69 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 45 608.4003250546 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) -0.0251077756 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981703 0.000000 0.981975 1.580308 0.000000 3.737757 4.718487 3.587147 0.000000 3.359964 3.633451 2.394717 4.691384 0.000000 1.759025 2.389597 2.289775 3.338015 4.406704 0.000000 4.301915 4.998297 3.628569 3.539471 3.221714 4.002235 0.000000 4.063479 4.872839 3.551305 2.739616 3.730613 3.495128 0.980791 0.000000 3.847655 4.790555 3.704438 1.017168 4.785457 3.831869 4.241258 3.564599 0.000000 3.240100 4.127132 3.310489 1.644029 4.815000 3.371380 4.707306 4.051885 1.028014 0.000000 4.501660 5.088471 3.912939 4.220885 3.602996 4.025584 0.965407 1.544791 4.995754 5.362994 0.000000 3.859105 4.755563 3.482693 1.651051 4.100226 4.191943 3.960836 3.490470 1.027285 1.647178 4.806550 0.000000 2.770953 3.277036 1.795962 3.734109 0.965620 3.675970 2.722078 3.021243 3.859351 3.905408 3.232123 3.243944 0.000000 3.178686 3.776457 2.288798 3.534978 1.566121 3.609476 1.743999 2.164542 3.896443 4.112423 2.273205 3.380278 0.988634 0.000000 3.955743 4.886750 3.815074 1.572803 4.856917 2.985258 2.784107 1.812555 2.587176 3.015337 3.210592 3.043639 3.954713 3.415479 0.000000 4.845202 5.763607 4.765040 2.159558 5.776958 3.696586 3.399043 2.430479 3.138977 3.640486 3.741772 3.712383 4.890108 4.294254 0.965931 0.000000 2.739950 3.353104 3.188511 3.389613 5.120574 0.985478 4.081680 3.441899 4.059564 3.730684 4.016071 4.567252 4.357647 4.101658 2.683388 3.186448 0.000000 3.151277 3.708905 3.780359 3.657040 5.894095 1.548759 4.961846 4.247748 4.220450 3.759800 4.948525 4.880645 5.101783 4.936130 3.161697 3.516053 0.965365 0.000000 2.700259 3.361161 3.158388 2.988689 5.144909 3.101297 5.591027 5.002458 2.559854 1.534037 6.091629 3.002098 4.338611 4.737545 4.014048 4.673274 3.646992 3.468442 0.000000 1.722930 2.381531 2.265849 3.132519 4.421837 2.423053 5.092525 4.609614 2.906282 1.995018 5.506715 3.164058 3.667061 4.106194 3.899216 4.678164 3.162705 3.161777 0.989699 0.000000 3.184198 3.687124 3.570141 3.681972 5.366221 3.933741 6.236145 5.726366 3.045575 2.075970 6.788847 3.293119 4.650956 5.200361 4.857692 5.533664 4.562005 4.390674 0.965666 1.559515 0.000000 2.768152 1.786793 3.212391 6.504180 4.683437 3.903949 6.464608 6.469758 6.541710 5.823557 6.409975 6.465456 4.635765 5.191719 6.610371 7.464309 4.766709 5.033061 4.850157 3.941232 4.989828 0.000000 3.245545 2.317852 3.780465 6.890566 5.326710 4.446717 7.226538 7.173445 6.810459 6.000393 7.242691 6.761951 5.250833 5.891859 7.158943 8.003294 5.314394 5.437641 4.851511 4.047792 4.841703 0.965879 0.000000 3.225925 2.308773 3.765645 6.897584 5.315249 3.959561 6.748071 6.723920 7.041837 6.325462 6.570729 7.061469 5.237997 5.660670 6.822169 7.615003 4.694658 4.919069 5.334960 4.437551 5.585239 0.966123 1.529576 0.000000 4.238516 4.980684 3.581960 3.023731 3.319497 4.994926 4.004776 3.902030 2.554863 2.973079 4.897265 1.529881 2.718382 3.055924 4.116996 4.863468 5.528164 5.992191 3.995078 3.933897 4.052330 6.523257 6.845910 7.237265 0.000000 5.046008 5.801934 4.324129 3.406320 3.672072 5.659976 3.962169 3.945759 3.067481 3.698833 4.904477 2.086500 3.171579 3.302409 4.350953 4.997005 6.101274 6.618754 4.868751 4.829615 4.968536 7.343550 7.720400 8.036314 0.966408 0.000000 3.621993 4.307106 2.832540 3.148277 2.342805 4.476071 3.391014 3.436965 2.915037 3.190698 4.211548 1.996370 1.743027 2.171398 3.953980 4.802959 5.077563 5.651060 4.015565 3.711379 4.161478 5.805534 6.220297 6.503293 0.987971 1.557954 0.000000 3.398363 4.269436 3.454880 2.077712 4.884642 2.126865 3.118643 2.233866 2.992080 3.092228 3.328187 3.518311 4.001329 3.542911 0.994290 1.574315 1.697967 2.212644 3.718776 3.479846 4.634775 5.928744 6.482144 6.047085 4.593064 4.979963 4.304603 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:1.6596,-.0012,.0587;2.5903,-.2786,.2021;1.0869,-.6802,.4771;-1.8594,1.1879,-.3579;.1453,-2.5777,1.5942;1.1192,.3139,-1.5854;-1.8361,-2.3047,-.9315;-1.9164,-1.3913,-1.2797;-1.7709,1.6763,.53;-.8079,2.0323,.5825;-1.4207,-2.8087,-1.6424;-1.8669,.9811,1.2801;-.1648,-1.7775,1.1515;-.726,-2.0749,.3938;-1.8633,.3706,-1.7017;-2.4711,.7076,-2.3725;.7071,.4973,-2.4616;.9621,1.4037,-2.6745;.6685,2.4471,.6202;1.1335,1.5851,.4774;.9122,2.7328,1.5099;4.2974,-.7639,.4091;4.7984,-.0854,.8797;4.7332,-.8385,-.45;-1.8784,-.0701,2.3916;-2.7453,-.4897,2.4712;-1.2747,-.768,2.0388;-.9457,.4569,-2.0747; 0.7651733 0.5128486 0.5085202 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 9.96D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.776259937742 -688.793150990589 -0.016891052847 -688.793214865327 -0.000063874737 -688.793227154353 -0.000012289026 -688.793233717152 -0.000006562799 -688.793233768317 -0.000000051165 -688.793233805787 -0.000000037470 -688.793233805818 -0.000000000032 -688.793233805953 -0.000000000134 -688.793233806 9 6.862940989562e+02 -2.831111785199e+03 8.476369481751e+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. PT2070.400S Tue Aug 1 15:55:58 2023 -19.17634 -19.14244 -19.14032 -19.13831 -19.13714 -19.13500 -19.12912 -19.12798 -19.12392 -1.08112 -1.03382 -1.03156 -1.02980 -1.02496 -1.01853 -1.01357 -1.00769 -1.00085 -0.57561 -0.57118 -0.55345 -0.54803 -0.54600 -0.54056 -0.54050 -0.53702 -0.53226 -0.53182 -0.44623 -0.44019 -0.43016 -0.41438 -0.41174 -0.40716 -0.40149 -0.39388 -0.37713 -0.34520 -0.33957 -0.33851 -0.33651 -0.33396 -0.32960 -0.32848 -0.32542 -0.00174 0.02800 0.03842 0.04349 0.05945 0.06860 0.07769 0.10005 0.10349 0.11015 0.11557 0.12808 0.12906 0.13291 0.14040 0.14440 0.14988 0.15175 0.15488 0.17197 0.17466 0.17976 0.18153 0.18424 0.18867 0.20006 0.20672 0.20885 0.21388 0.22546 0.22763 0.24083 0.24786 0.25145 0.25443 0.26336 0.27008 0.27348 0.27607 0.27934 0.28195 0.29474 0.29768 0.30080 0.31004 0.31688 0.32369 0.34570 0.37357 0.39277 0.40337 0.41773 0.42170 0.44950 0.45348 0.46876 0.47757 0.48605 0.49324 0.49865 0.50229 0.51030 0.51619 0.52440 0.52944 0.53708 0.54774 0.56444 0.56745 0.57607 0.58819 0.59132 0.60475 0.61053 0.62724 0.62916 0.63761 0.64718 0.65070 0.66273 0.68164 0.69296 0.70355 0.71172 0.72235 0.73501 0.74527 0.75581 0.76998 0.77979 0.79371 0.80128 0.81334 0.82262 0.82942 0.84274 0.84622 0.85462 0.85973 0.86516 0.87952 0.88757 0.90179 0.90895 0.91299 0.91614 0.92317 0.92625 0.93128 0.93305 0.94476 0.95199 0.95291 0.97572 0.98530 0.99008 0.99480 1.00173 1.01471 1.01603 1.02262 1.03267 1.04000 1.04066 1.05323 1.05886 1.06663 1.07641 1.08733 1.09010 1.09168 1.09878 1.11294 1.12090 1.12742 1.13454 1.14340 1.15617 1.15944 1.17301 1.17374 1.18192 1.19134 1.19839 1.21393 1.22756 1.23672 1.25174 1.25403 1.27577 1.27756 1.28623 1.30211 1.31370 1.33403 1.33993 1.34448 1.35329 1.36790 1.38955 1.39952 1.40367 1.42840 1.43687 1.44220 1.45018 1.46747 1.47010 1.49372 1.50742 1.53762 1.55049 1.55457 1.55749 1.56603 1.56693 1.57638 1.59470 1.60639 1.62168 1.62906 1.64362 1.65632 1.67513 1.68300 1.69294 1.70544 1.73141 1.75969 1.76943 1.79744 1.80024 1.81747 1.84881 1.86400 1.89791 1.90951 1.95077 1.98325 2.04693 2.08850 2.12895 2.16853 2.21521 2.22602 2.24664 2.27906 2.28410 2.31213 2.32014 2.34866 2.40676 2.67977 2.69837 2.70999 2.72331 2.73407 2.75202 2.75387 2.77293 2.77676 2.80849 2.83374 2.85554 2.87517 2.90069 2.90385 2.92983 2.99027 3.00751 3.03979 3.08763 3.09326 3.11615 3.12615 3.13328 3.14987 3.16673 3.19022 3.21151 3.21795 3.23123 3.25686 3.26797 3.28428 3.29626 3.30348 3.32472 3.33704 3.33913 3.34787 3.35665 3.37009 3.37759 3.37977 3.39996 3.41295 3.42633 3.44083 3.44649 3.45584 3.45815 3.47449 3.48287 3.49390 3.49653 3.51431 3.52174 3.53372 3.54642 3.55243 3.55878 3.58493 3.59432 3.61254 3.62709 3.65852 3.79577 3.79852 3.81655 3.85544 3.86295 3.88137 3.92178 3.94403 3.98492 4.01284 4.01651 4.02043 4.02728 4.03318 4.04262 4.04650 4.08641 4.12244 4.13710 4.14607 4.16980 4.17503 4.19009 4.21920 4.22193 4.22953 4.23868 4.27612 4.28868 4.32269 4.35273 4.35334 4.37052 4.38307 4.40370 4.42401 4.47379 4.55885 4.62184 4.63377 4.63927 4.64780 4.64978 4.65711 4.69084 4.72627 4.75914 4.83103 4.84734 4.85100 4.85898 4.87008 4.87916 4.89559 4.91628 4.92434 5.04287 5.04517 5.06402 5.08211 5.09343 5.09954 5.11122 5.13854 5.14898 5.15822 5.16978 5.17592 5.20948 5.21716 5.22613 5.23047 5.27023 5.28235 5.28377 5.28885 5.29454 5.30387 5.31909 5.33194 5.35158 5.36523 5.36998 5.38735 5.39307 5.39901 5.40650 5.41620 5.41913 5.42527 5.43662 5.44841 5.46001 5.46870 5.48480 5.49939 5.51167 5.52624 5.55085 5.56303 5.57406 5.57713 5.58328 5.58617 5.58994 5.59243 5.60597 5.62145 5.62526 5.64444 5.67224 5.67482 5.69339 5.71025 5.71986 5.72785 5.73252 5.74658 5.78008 5.78916 5.81733 5.87413 5.87962 5.89505 5.92301 5.95462 5.98284 6.74853 6.76450 6.92223 6.92688 6.93745 6.94179 6.97219 6.97890 6.98555 6.99035 6.99729 7.01710 7.02655 7.02938 7.03645 7.04220 7.10754 7.11507 7.17559 14.36990 14.37788 14.37963 14.38674 14.38752 14.38916 14.39180 14.39673 14.40073 14.40259 14.40676 14.40802 14.41270 14.41712 14.42810 14.42887 14.44200 14.44613 14.44935 14.45256 14.47273 14.47300 14.48315 14.48701 14.49318 14.51378 14.53075 14.63894 14.66502 14.66757 14.67205 14.68153 14.68318 14.68387 14.70883 14.86533 14.87747 15.02632 15.04038 15.04323 15.04798 15.05844 15.06608 15.06740 15.07020 49.95799 49.98694 50.00938 50.02457 50.02791 50.03685 50.05758 50.06263 50.10972 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 -0.898488 0.500863 0.415215 0.569670 0.301216 0.493727 -0.770835 0.460331 -0.832258 0.617592 0.292487 0.635579 -0.757158 0.491885 -0.807287 0.305232 -0.795818 0.289490 -0.837423 0.526218 0.300725 -0.609909 0.297969 0.297987 -0.816782 0.300613 0.495785 0.533374 1.00000 1.7315 0.3788 -0.4571 1.8305 -19.9472 -46.5601 -44.8502 2.7688 4.1226 -2.9473 17.1720 -9.4409 -7.7310 2.7688 4.1226 -2.9473 121.9994 -27.5408 -16.0326 7.8290 23.8596 -5.0087 -19.6381 7.5214 5.0350 19.8363 -613.0875 -700.3145 -770.1497 24.0992 -47.8136 4.6270 22.8226 72.5977 -45.7403 -437.2294 -253.1094 -145.5398 3.1366 12.0563 32.7811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF69 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7932338 RMSD=4.678e-09 Dipole=-0.4634118,-0.5434219,0.0926619 Quadrupole=6.6606492,-2.0194417,-4.6412075,9.6696895,3.5472361,-0.0778394 PG=C01 [X(H19O9)] 0 -1.2478004193 -1.064726451 -0.3428675369 0 -1.8921276946 -1.6383710585 -0.8113926514 0 -0.7734018038 -0.5430954162 -1.0263309197 0 1.0625125663 1.2263186734 1.4968045209 0 0.0977781589 0.4432500941 -3.0270405884 0 -0.0936631276 -1.815223088 0.7520718206 0 2.8012749911 -0.0000215438 -1.3317370688 0 2.6702775605 0.0124161303 -0.3598133128 0 0.3155921214 1.9163646061 1.5208257284 0 -0.565453 1.4013916376 1.6448230225 0 3.0900596284 -0.898601295 -1.5346370962 0 0.2681447232 2.3581067696 0.5945824633 0 0.2330154366 0.5133237116 -2.0735092394 0 1.1767075594 0.2716332478 -1.904901909 0 2.1300996362 0.0784239621 1.3691189312 0 2.7984559559 0.0749440565 2.0664782064 0 0.6058566453 -2.1300258959 1.3707298393 0 0.1590372912 -2.2429953066 2.2189755449 0 -1.8388883261 0.5511525176 1.7382262492 0 -1.745444334 -0.0548204443 0.9613294552 0 -2.6165973473 1.0938410562 1.5561047458 0 -3.0534539264 -2.7252890276 -1.6253709573 0 -3.9557025997 -2.5624426509 -1.3214770139 0 -2.8773158796 -3.6451389796 -1.3882102894 0 0.1108749876 2.9217972591 -0.8189432667 0 0.8765198337 3.4536041393 -1.0737248 0 0.1483356535 2.1114416262 -1.3828637132 0 1.6240250487 -0.7735464104 1.4506493117