Gaussian 16 GINC-CIBELES09 LAMSABHI Optimization basicity/ CONF147 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:.3747,-2.4229,-.4062;1.0423,-1.8173,-.779;.2605,-2.1256,.508;.7706,1.3198,.7874;2.0358,-.2951,-2.2882;-3.1191,-2.758,1.5112;2.6168,3.785,-.7567;3.4654,4.0837,-.4135;-.2542,1.224,1.0395;-.3851,.3202,1.4922;1.9796,4.3946,-.3693;-.7951,1.2021,.1664;2.2719,-.6181,-1.4114;3.148,-1.0054,-1.5177;2.1387,1.4035,.4407;2.2661,.7137,-.2446;-3.0384,-1.8194,1.3138;-2.8188,-1.7855,.3609;-.5844,-1.0922,2.0785;-.4759,-1.1261,3.0352;-1.5194,-1.3672,1.8923;-2.0047,-1.5377,-1.2321;-1.1135,-1.9157,-1.0171;-2.2997,-1.9748,-2.0374;-1.5847,1.1165,-1.1252;-2.4455,1.5165,-.9589;-1.7698,.1547,-1.248;2.3145,2.2655,-.0058; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228876/Gau-17775.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228876/" 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/ CONF147 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9754 0.9681 1.6867 1.8303 1.0597 1.4138 0.9639 0.9626 0.9629 0.9632 1.7216 1.0194 1.0273 1.5421 1.5162 0.9637 1.7706 0.9807 0.9866 0.9785 1.6871 1.806 0.9634 0.9922 0.9917 0.9626 1.7087 0.9637 0.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 28 28 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 104.5337 106.1897 98.3745 104.085 105.8458 105.486 108.0582 107.9926 106.9128 111.6746 112.6814 105.2417 104.8922 110.2806 112.204 104.7948 109.5803 105.9769 104.6154 105.4597 97.0439 164.7725 113.2774 107.719 106.4297 99.2992 122.51 101.8925 106.4833 104.8328 118.9531 107.1479 104.9871 104.9714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 9 9 13 17 1 22 7 1 9 9 9 13 17 1 22 7 2 4 10 12 16 21 23 27 28 2 4 10 12 16 21 23 27 28 13 15 19 25 15 19 22 25 15 13 15 19 25 15 19 22 25 15 4 1 2 1 6 1 4 5 5 4 1 2 1 6 1 4 5 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.0652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.1755 176.4528 177.9947 171.9681 171.9675 172.9665 179.1553 181.0668 179.5483 180.1943 181.9661 179.6404 181.0847 175.2651 186.7434 188.1992 180.1834 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 3 3 3 23 23 23 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 21 6 6 18 18 17 17 17 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 18 18 19 19 19 19 22 22 22 25 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 22 22 10 20 10 20 23 24 27 12 26 12 26 12 26 -135.4805 106.033 -16.2272 -32.7965 -151.283 86.4568 -137.7577 94.0743 -34.5002 -30.9971 -159.1651 72.2604 139.8326 -107.3622 30.0598 142.865 66.5311 179.7924 -48.252 65.0093 90.2008 -151.763 -154.9464 -36.9102 -148.631 100.2684 95.8757 -15.225 -32.6428 -147.47 86.6371 -28.1901 -154.9987 90.1741 -115.402 -7.3554 168.7516 -67.7658 62.3455 -174.172 46.4352 162.8775 -60.9972 56.3459 -54.8407 -45.7082 -156.8948 -164.979 83.8344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 601.2480494433 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= 1.93D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 32 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00118 0.00171 0.00218 0.00340 0.00394 0.00487 0.00623 0.00809 0.00824 0.01048 0.01205 0.01324 0.01610 0.01766 0.01810 0.02012 0.02125 0.02528 0.02923 0.03169 0.03506 0.03677 0.03996 0.04258 0.04504 0.04541 0.04743 0.05172 0.05311 0.05589 0.05738 0.05826 0.06218 0.06462 0.06805 0.07101 0.07308 0.07515 0.07721 0.07799 0.07900 0.08391 0.08538 0.08788 0.08984 0.09405 0.09681 0.10404 0.10472 0.11046 0.11608 0.12529 0.12601 0.13749 0.15185 0.15927 0.18525 0.24558 0.37443 0.40677 0.42650 0.47771 0.48252 0.48785 0.50051 0.50092 0.51791 0.52788 0.54511 0.54662 0.54718 0.54759 0.54860 0.54890 0.55268 0.57355 0.66653 -1.69437926e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 1.84725 1.84210 3.27121 3.46546 1.97534 2.77421 1.82678 1.82429 1.82587 1.82583 3.34171 1.91583 1.93055 2.98800 2.93556 1.82660 3.37444 1.85515 1.85998 1.85531 3.28728 3.40847 1.82455 1.87089 1.87177 1.82368 3.29664 1.82550 1.86499 1.84944 1.88759 1.72293 1.82761 1.93665 1.92943 1.89339 1.89495 1.87210 1.96099 2.03627 1.66674 1.83872 1.95019 2.01317 1.87136 1.92171 1.85449 1.83807 1.93592 1.70468 2.87332 2.01797 1.87985 1.86830 1.75276 2.15437 1.67081 1.86486 1.86011 2.11488 1.92119 1.83203 1.84426 3.16549 3.14125 3.07491 3.09640 3.02669 2.97070 3.00684 3.07188 3.15067 3.20546 3.16012 3.20239 3.13774 3.13631 2.99291 3.29566 3.29966 3.15997 -2.27130 1.89839 -0.24331 -0.43888 -2.55237 1.58911 -2.46984 1.54739 -0.77702 -0.57290 -2.83886 1.11992 2.26433 -1.99961 0.24691 2.26615 1.13086 -3.13768 -0.89986 1.11479 1.59981 -2.58531 -2.66528 -0.56721 -2.65657 1.65309 1.59789 -0.37564 -0.54579 -2.59082 1.47483 -0.57020 -2.67886 1.55930 -2.33840 -0.34467 3.04699 -1.03020 1.15702 -2.92018 0.89835 2.96371 -0.98764 1.11925 -0.88370 -0.65851 -2.66147 -2.78499 1.49524 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00004 0.00016 0.00026 0.00017 -0.00046 -0.00000 0.00000 -0.00001 -0.00001 -0.00024 -0.00001 -0.00011 0.00010 0.00053 -0.00001 0.00061 -0.00006 0.00001 -0.00003 0.00008 0.00054 -0.00000 -0.00002 -0.00005 -0.00001 0.00067 -0.00001 -0.00008 -0.00002 -0.00054 0.00067 -0.00004 0.00012 0.00081 0.00010 -0.00008 0.00026 -0.00073 -0.00036 -0.00040 -0.00004 -0.00069 0.00215 -0.00032 -0.00059 -0.00002 -0.00015 -0.00080 0.00032 0.00062 -0.00145 -0.00061 0.00001 -0.00082 0.00025 -0.00000 -0.00004 0.00004 0.00036 -0.00035 -0.00051 -0.00001 -0.00012 -0.00006 0.00014 0.00005 0.00006 -0.00004 0.00011 0.00023 -0.00011 0.00052 -0.00020 -0.00072 0.00030 0.00049 0.00037 -0.00095 0.00007 0.00004 0.00193 0.00292 0.00070 0.00234 0.00334 0.00111 0.00003 0.00010 -0.00004 0.00022 0.00029 0.00015 0.00032 -0.00040 -0.00022 -0.00094 0.00061 0.00005 0.00033 -0.00023 0.00137 0.00000 0.00156 0.00019 0.00003 0.00039 -0.00017 0.00019 -0.00133 -0.00034 -0.00255 -0.00155 -0.00158 -0.00059 0.00751 0.00673 -0.00213 -0.00437 -0.00191 -0.00416 -0.00640 -0.00701 -0.00631 -0.00063 0.00002 0.00023 0.00088 -0.00004 0.00062 0.00000 0.00005 -0.00009 -0.00017 -0.00020 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00026 -0.00000 0.00015 -0.00009 -0.00073 0.00001 -0.00030 0.00003 -0.00002 0.00004 -0.00013 -0.00069 -0.00000 0.00002 0.00003 0.00001 -0.00071 0.00001 0.00008 0.00003 0.00060 -0.00078 0.00002 -0.00002 -0.00084 -0.00006 0.00016 -0.00021 0.00087 0.00043 0.00039 0.00003 0.00078 -0.00242 0.00024 0.00053 0.00003 0.00014 0.00097 -0.00038 -0.00065 0.00154 0.00054 0.00001 0.00081 -0.00019 0.00003 0.00003 0.00000 -0.00045 0.00034 0.00042 0.00003 0.00006 0.00002 -0.00017 -0.00009 -0.00005 0.00009 -0.00018 -0.00017 0.00013 -0.00041 0.00017 0.00067 -0.00032 -0.00055 -0.00040 0.00087 -0.00016 0.00004 -0.00191 -0.00307 -0.00056 -0.00246 -0.00361 -0.00110 -0.00006 -0.00021 0.00005 -0.00027 -0.00043 -0.00017 -0.00014 0.00044 0.00038 0.00097 -0.00045 0.00003 -0.00027 0.00021 -0.00152 -0.00011 -0.00158 -0.00017 0.00002 -0.00031 0.00013 -0.00020 0.00119 0.00028 0.00258 0.00167 0.00147 0.00056 -0.00837 -0.00743 0.00231 0.00460 0.00207 0.00436 0.00710 0.00771 0.00696 0.00062 -0.00001 -0.00024 -0.00087 0.00005 -0.00058 -0.00001 0.00001 0.00007 0.00009 -0.00003 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00020 -0.00000 0.00031 -0.00002 -0.00001 0.00001 -0.00005 -0.00015 -0.00001 -0.00000 -0.00001 -0.00000 -0.00004 -0.00000 0.00000 0.00001 0.00005 -0.00011 -0.00002 0.00010 -0.00003 0.00004 0.00008 0.00005 0.00014 0.00007 -0.00001 -0.00001 0.00009 -0.00027 -0.00008 -0.00006 0.00001 -0.00000 0.00017 -0.00005 -0.00003 0.00009 -0.00007 0.00002 -0.00002 0.00006 0.00003 -0.00001 0.00004 -0.00009 -0.00001 -0.00009 0.00002 -0.00006 -0.00004 -0.00003 -0.00004 0.00001 0.00006 -0.00007 0.00006 0.00002 0.00010 -0.00003 -0.00004 -0.00002 -0.00007 -0.00004 -0.00008 -0.00009 0.00008 0.00002 -0.00014 0.00015 -0.00012 -0.00028 0.00001 -0.00002 -0.00011 0.00001 -0.00005 -0.00014 -0.00002 0.00018 0.00004 0.00016 0.00003 0.00016 0.00008 0.00005 -0.00002 -0.00014 -0.00011 -0.00002 0.00002 0.00006 0.00008 -0.00004 -0.00001 -0.00014 -0.00006 0.00004 0.00012 -0.00011 -0.00002 -0.00086 -0.00069 0.00019 0.00023 0.00016 0.00021 0.00070 0.00070 0.00065 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00004 1.84723 1.84211 3.27128 3.46555 1.97531 2.77426 1.82677 1.82428 1.82587 1.82583 3.34173 1.91582 1.93059 2.98800 2.93536 1.82660 3.37475 1.85513 1.85997 1.85532 3.28722 3.40832 1.82454 1.87088 1.87175 1.82368 3.29659 1.82550 1.86499 1.84945 1.88764 1.72282 1.82759 1.93674 1.92940 1.89343 1.89502 1.87215 1.96113 2.03634 1.66673 1.83871 1.95028 2.01290 1.87127 1.92165 1.85450 1.83807 1.93609 1.70463 2.87329 2.01806 1.87978 1.86832 1.75274 2.15443 1.67084 1.86484 1.86015 2.11480 1.92119 1.83195 1.84429 3.16543 3.14121 3.07488 3.09636 3.02670 2.97076 3.00677 3.07194 3.15069 3.20556 3.16009 3.20234 3.13772 3.13625 2.99287 3.29558 3.29957 3.16005 -2.27129 1.89824 -0.24317 -0.43899 -2.55265 1.58913 -2.46986 1.54728 -0.77701 -0.57295 -2.83900 1.11990 2.26451 -1.99957 0.24707 2.26618 1.13102 -3.13759 -0.89981 1.11477 1.59967 -2.58541 -2.66530 -0.56719 -2.65651 1.65317 1.59785 -0.37565 -0.54594 -2.59088 1.47486 -0.57008 -2.67897 1.55927 -2.33926 -0.34537 3.04718 -1.02997 1.15718 -2.91997 0.89905 2.96441 -0.98699 1.11924 -0.88369 -0.65853 -2.66146 -2.78497 1.49527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000616 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.470972e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9775 0.9748 1.7311 1.8338 1.0453 1.468 0.9667 0.9654 0.9662 0.9662 1.7684 1.0138 1.0216 1.5812 1.5534 0.9666 1.7857 0.9817 0.9843 0.9818 1.7396 1.8037 0.9655 0.99 0.9905 0.965 1.7445 0.966 0.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 28 28 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 105.9649 108.1509 98.7168 104.7142 110.9617 110.548 108.4831 108.5724 107.2635 112.3565 116.6698 95.4972 105.3509 111.7374 115.3463 107.2209 110.1056 106.2543 105.3139 110.92 97.6708 164.6292 115.6214 107.7074 107.0459 100.4258 123.4364 95.7305 106.8484 106.5763 121.1738 110.0761 104.9678 105.6685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 9 9 9 13 17 1 22 7 1 9 9 9 13 17 1 22 2 4 10 12 16 21 23 27 28 2 4 10 12 16 21 23 27 13 15 19 25 15 19 22 25 15 13 15 19 25 15 19 22 25 4 1 2 1 6 1 4 5 5 4 1 2 1 6 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.3693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9804 176.1794 177.4104 173.4164 170.2088 172.2792 176.006 180.5201 183.6592 181.0613 183.4832 179.779 179.6975 171.4811 188.8277 189.0568 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 3 3 3 23 23 23 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 21 6 6 18 18 17 17 17 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 18 18 19 19 19 19 22 22 22 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 22 22 10 20 10 20 23 24 27 12 26 12 26 12 -130.1361 108.7696 -13.9408 -25.1458 -146.2401 91.0495 -141.5113 88.6587 -44.52 -32.8245 -162.6545 64.1668 129.7368 -114.5693 14.1468 129.8407 64.7935 -179.7757 -51.5582 63.8726 91.6626 -148.1271 -152.7092 -32.4989 -152.2103 94.7149 91.5524 -21.5224 -31.2717 -148.4431 84.5014 -32.6701 -153.4874 89.3411 -133.9804 -19.7484 174.5799 -59.0262 66.2922 -167.3139 51.4718 169.8082 -56.5875 64.1286 -50.6324 -37.7298 -152.4908 -159.5682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0247286624 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:.3747,-2.4229,-.4062;1.0423,-1.8173,-.779;.2605,-2.1256,.508;.7706,1.3198,.7874;2.0358,-.2951,-2.2882;-3.1191,-2.7581,1.5112;2.6168,3.785,-.7567;3.4654,4.0837,-.4135;-.2542,1.224,1.0395;-.3851,.3202,1.4922;1.9796,4.3946,-.3693;-.7951,1.2021,.1664;2.2719,-.6181,-1.4114;3.148,-1.0054,-1.5177;2.1387,1.4035,.4407;2.2661,.7136,-.2446;-3.0384,-1.8194,1.3138;-2.8188,-1.7855,.3608;-.5844,-1.0922,2.0785;-.4759,-1.1261,3.0352;-1.5194,-1.3672,1.8923;-2.0047,-1.5377,-1.2321;-1.1135,-1.9157,-1.0171;-2.2997,-1.9748,-2.0374;-1.5847,1.1165,-1.1252;-2.4455,1.5165,-.9589;-1.7698,.1546,-1.248;2.3145,2.2655,-.0058; 0.000000 0.975369 0.000000 0.968145 1.537073 0.000000 3.948315 3.516910 3.494163 0.000000 3.290697 2.362637 3.784386 3.697041 0.000000 3.999478 4.842257 3.581697 5.681836 6.861169 0.000000 6.609656 5.819384 6.487441 3.445239 4.396630 8.991988 0.000000 7.203326 6.389570 7.048110 4.042636 4.973138 9.688658 0.962880 0.000000 3.973115 3.773243 3.430392 1.059709 4.315758 4.928246 4.245856 4.911621 0.000000 3.421383 3.429954 2.714297 1.682784 4.531161 4.117157 5.106266 5.711571 1.019352 0.000000 7.003900 6.295520 6.799831 3.500525 5.067398 8.982952 0.963153 1.518614 4.126342 5.065340 0.000000 3.851807 3.658694 3.507781 1.688476 4.034913 4.784618 4.377697 5.176041 1.027327 1.644317 4.263526 0.000000 2.804801 1.830283 3.162645 3.293023 0.963852 6.494954 4.464874 4.952494 3.972604 4.046121 5.128211 3.899850 0.000000 3.306975 2.374679 3.700826 4.046195 1.528160 7.177993 4.879436 5.217120 4.804624 4.826960 5.642984 4.822525 0.963744 0.000000 4.297718 3.614322 3.998364 1.413832 3.216036 6.790434 2.708100 3.110151 2.473231 2.940930 3.102881 2.953479 2.744965 3.264420 0.000000 3.666232 2.861622 3.556690 1.915396 2.290661 6.643503 3.133453 3.581077 2.874210 3.193750 3.694166 3.126984 1.770604 2.313777 0.980670 0.000000 3.869328 4.586001 3.409661 4.963873 6.406674 0.962617 8.226580 8.951453 4.133917 3.413126 8.162457 3.934224 6.088413 6.852110 6.160497 6.081271 0.000000 3.345619 4.025953 3.101576 4.765385 5.727687 1.536052 7.862876 8.633536 4.011872 3.411293 7.858164 3.613702 5.515358 6.304027 5.895200 5.698098 0.978505 0.000000 2.977379 3.367096 2.061173 3.053012 5.154582 3.085730 6.486382 7.028577 2.559974 1.542139 6.532258 2.994036 4.534633 5.183773 4.040625 4.096736 2.671212 2.902333 0.000000 3.774713 4.162962 2.815629 3.548049 5.944560 3.460159 6.932645 7.387059 3.091104 2.116727 6.935220 3.708401 5.251672 5.820270 4.468373 4.653990 3.163887 3.616110 0.963386 0.000000 3.159910 3.728298 2.378934 3.699338 5.591564 2.153802 7.118314 7.738028 3.007099 2.072198 7.110263 3.178794 5.084209 5.791663 4.813099 4.819321 1.687131 2.051529 0.992191 1.566290 0.000000 2.669650 3.093159 2.916326 4.466115 4.357232 3.202631 7.065080 7.886199 3.981416 3.673810 7.197980 3.305341 4.378066 5.188042 5.349493 4.927818 2.762112 1.805978 3.629841 4.551506 3.166418 0.000000 1.686659 2.171069 2.063437 4.156256 3.763011 3.335334 6.817674 7.571196 3.850441 3.438950 7.057358 3.350003 3.646924 4.386302 4.870222 4.351036 3.024479 2.196328 3.246644 4.177388 2.988280 0.991708 0.000000 3.164486 3.574571 3.613451 5.316136 4.656334 3.725270 7.680357 8.519348 4.887171 4.625089 7.852667 4.148898 4.809649 5.557719 6.103620 5.593638 3.435169 2.461088 4.545577 5.456922 4.052236 0.962643 1.565856 0.000000 4.108922 3.953224 4.072299 3.040848 4.056278 4.931275 4.990868 5.900313 2.543153 2.987324 4.901117 1.516213 4.238438 5.201441 4.049462 3.970653 4.084270 3.486105 4.017772 4.854611 3.908752 2.689380 3.070546 3.301496 0.000000 4.876210 4.828157 4.768594 3.664971 5.013116 4.982658 5.551039 6.467378 2.980138 3.418302 5.311569 2.022167 5.197657 6.161148 4.794496 4.832603 4.079770 3.575464 4.415282 5.178363 4.159670 3.097885 3.682085 3.656978 0.963670 0.000000 3.457008 3.466445 3.522135 3.457473 3.970776 4.232943 5.715133 6.598541 2.945043 3.074688 5.727724 2.011861 4.118179 5.059975 4.437102 4.196133 3.474018 2.729999 3.745036 4.654028 3.498588 1.708658 2.184163 2.332101 0.987187 1.547489 0.000000 5.089633 4.345767 4.874939 1.976657 3.441490 7.553973 1.721631 2.190076 2.962375 3.649175 2.185672 3.290917 3.208236 3.698517 0.986580 1.570881 6.861576 6.549523 4.901288 5.341998 5.612352 5.884221 5.500584 6.587814 4.216273 4.911986 4.762392 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:-1.3367,2.062,-.3588;-.3885,2.1893,-.1688;-1.3571,1.3858,-1.0513;1.3259,-.8296,-.7307;1.5983,2.3728,1.0964;-4.3488,-.5489,-.684;4.5709,-.7966,.4261;5.3248,-.6715,-.1596;.4927,-1.4596,-.5517;-.2915,-1.1101,-1.1012;4.4759,-1.7532,.4849;.2303,-1.3654,.4371;1.4069,2.3418,.1523;1.7801,3.1562,-.203;2.4094,.0464,-.9706;2.1338,.9,-.5743;-3.6163,-1.0644,-.3313;-3.2878,-.5399,.4266;-1.4942,-.5073,-1.855;-1.5903,-.8463,-2.7516;-2.3178,-.7675,-1.3668;-2.2898,.4597,1.552;-1.9499,1.1338,.909;-2.6731,.951,2.2858;-.1867,-1.1835,1.8834;-.5498,-2.0246,2.1824;-.9591,-.5695,1.8511;3.1958,-.2514,-.4546; 1.0224029 0.4390892 0.4104352 -19.16023 -19.15039 -19.14275 -19.13712 -19.13624 -19.13250 -19.13040 -19.12918 -19.12497 -1.06877 -1.04192 -1.03605 -1.03301 -1.03024 -1.01868 -1.01646 -1.00997 -1.00506 -0.56625 -0.56528 -0.55402 -0.55140 -0.54643 -0.54485 -0.54353 -0.53917 -0.53562 -0.53013 -0.44910 -0.44319 -0.43473 -0.42054 -0.41002 -0.40231 -0.39563 -0.39274 -0.37811 -0.34503 -0.34220 -0.33882 -0.33702 -0.33258 -0.33122 -0.32878 -0.32596 0.00046 0.02483 0.03734 0.04764 0.05990 0.07411 0.09272 0.09449 0.10009 0.10828 0.11854 0.12360 0.12735 0.13584 0.14212 0.14815 0.14930 0.15257 0.15285 0.17126 0.17630 0.18241 0.18574 0.19219 0.19538 0.20142 0.20999 0.21771 0.22386 0.22854 0.23334 0.24087 0.24662 0.25200 0.25925 0.26456 0.27218 0.27362 0.27823 0.28434 0.28749 0.29216 0.30624 0.31534 0.32319 0.33353 0.33628 0.36399 0.37579 0.38431 0.39918 0.43472 0.44598 0.45984 0.47851 0.48838 0.49785 0.50533 0.51023 0.52582 0.53043 0.54471 0.56213 0.57318 0.57639 0.58480 0.59521 0.60886 0.61826 0.64438 0.64679 0.66883 0.68095 0.69205 0.89073 0.92408 0.92479 0.94330 0.95494 0.96848 0.96997 0.98378 0.98777 1.00698 1.01973 1.02437 1.03246 1.03786 1.04509 1.05594 1.06739 1.07189 1.07428 1.08253 1.09585 1.10006 1.10709 1.11725 1.12148 1.13588 1.15078 1.17561 1.20636 1.22634 1.23936 1.25153 1.26882 1.26971 1.28354 1.29083 1.29618 1.32006 1.33163 1.34186 1.35835 1.37449 1.38823 1.39360 1.40584 1.41308 1.42417 1.43976 1.45452 1.46268 1.48957 1.53195 1.53942 1.56302 1.57565 1.58343 1.61146 1.61472 1.62370 1.64206 1.65114 1.65662 1.69494 1.70212 1.71773 1.73585 1.74219 1.76796 1.78902 1.79213 1.82841 1.88771 1.90905 1.97179 1.97474 2.00459 2.01968 2.04638 2.05074 2.07289 2.09496 2.14103 2.20737 2.24324 2.25587 2.26808 2.29540 2.31771 2.33810 2.37925 2.40682 2.42480 2.46416 2.56114 2.56308 2.56664 2.58246 2.60845 2.64823 2.65547 2.67920 2.69103 2.69897 2.74449 2.74787 2.75675 2.77774 2.78973 2.80169 2.85431 2.87553 2.87887 3.06930 3.07770 3.08208 3.09003 3.10419 3.11214 3.11994 3.13475 3.13604 3.15153 3.15526 3.16540 3.18101 3.18873 3.19765 3.24132 3.27898 3.28276 3.29047 3.30182 3.30713 3.31404 3.32564 3.33103 3.34230 3.34898 3.50235 3.64443 3.66718 3.67734 3.68923 3.70542 3.71699 3.75148 3.76684 3.87587 3.87946 3.89652 3.90379 3.91357 3.92808 3.93055 3.94496 3.95071 3.96148 4.96307 4.97723 4.98754 4.99914 5.01873 5.02639 5.03682 5.04731 5.16593 5.36779 5.37737 5.38781 5.40220 5.40492 5.44533 5.47078 5.49525 5.59363 5.60592 5.64383 5.65896 5.66532 5.68285 5.71381 5.73884 5.77326 5.84828 49.85304 49.87085 49.87625 49.88348 49.90504 49.92581 49.93194 49.94020 49.97133 1-A. 2.4725 1.2477 0.8242 2.8896 -11.3440 -42.7194 -46.1476 -1.1255 -2.4012 4.7518 22.0597 -9.3157 -12.7439 -1.1255 -2.4012 4.7518 103.6358 24.8987 -6.2251 70.2047 -14.8103 -22.8899 -48.2694 -5.2771 24.7387 -8.1638 -939.8279 -545.8063 -394.8799 -298.2307 -98.1706 80.1150 -17.0526 0.3481 43.9792 -371.1573 -391.8283 -142.9495 42.5495 -8.0655 19.6483 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:.4535,-2.2955,-.2842;1.1566,-1.7324,-.6639;.2839,-1.9465,.61;.7649,1.246,.8011;2.1407,-.3958,-2.3641;-3.3867,-2.6611,1.4046;2.6211,3.7764,-.8019;3.3922,4.2149,-.4188;-.2311,1.1749,1.1102;-.3671,.2723,1.5513;1.8843,4.3752,-.6232;-.831,1.2019,.2837;2.4156,-.6794,-1.4818;3.294,-1.0653,-1.5992;2.1717,1.3371,.3915;2.3184,.6541,-.2983;-3.1062,-1.7563,1.2182;-2.83,-1.7594,.2761;-.6071,-1.187,2.1109;-.4767,-1.2964,3.0613;-1.546,-1.4334,1.9165;-1.9453,-1.522,-1.2777;-1.0479,-1.8572,-1.026;-2.1882,-1.9635,-2.1007;-1.727,1.1755,-.985;-2.5991,1.5384,-.7827;-1.8739,.2179,-1.1734;2.3431,2.2052,-.0396; 0.000000 0.977520 0.000000 0.974798 1.558832 0.000000 3.717197 3.342219 3.234144 0.000000 3.283570 2.376146 3.833746 3.821920 0.000000 4.211031 5.077601 3.823029 5.732821 7.063081 0.000000 6.467982 5.701800 6.340880 3.523936 4.480838 9.077632 0.000000 7.144172 6.358286 6.977195 4.147857 5.158322 9.826290 0.966208 0.000000 3.802275 3.677694 3.202889 1.045307 4.490397 4.975855 4.308039 4.970636 0.000000 3.261352 3.353706 2.496560 1.671053 4.697473 4.212350 5.171663 5.792876 1.013814 0.000000 6.830864 6.150918 6.636649 3.615742 5.085119 9.022415 0.966190 1.530136 4.209681 5.160549 0.000000 3.768930 3.668589 3.355871 1.678272 4.288915 4.765578 4.441126 5.235104 1.021605 1.638972 4.273727 0.000000 2.809962 1.833845 3.244222 3.412305 0.966688 6.776784 4.512040 5.102710 4.142734 4.224825 5.154467 4.146918 0.000000 3.363195 2.426631 3.836325 4.183299 1.537373 7.496725 4.952797 5.411390 4.978551 5.011857 5.704290 5.069654 0.966595 0.000000 4.074936 3.400914 3.793848 1.468048 3.255355 6.921536 2.752496 3.229160 2.513250 2.987424 3.215939 3.007681 2.763191 3.315728 0.000000 3.489787 2.679372 3.424464 1.993050 2.324163 6.814561 3.177067 3.721063 2.958885 3.283093 3.760379 3.249227 1.785677 2.366586 0.981703 0.000000 3.901225 4.659818 3.449512 4.916671 6.497269 0.965371 8.215497 8.975736 4.107326 3.424748 8.117351 3.847241 6.240206 7.026948 6.173278 6.126693 0.000000 3.373841 4.095961 3.137372 4.715036 5.791222 1.548057 7.843579 8.653896 4.007519 3.437988 7.788848 3.572891 5.636740 6.442199 5.883780 5.714982 0.981787 0.000000 2.844372 3.332749 1.903550 3.085002 5.310584 3.224600 6.598541 7.181436 2.592536 1.581182 6.679817 3.015888 4.722480 5.384986 4.129047 4.213319 2.714169 2.938646 0.000000 3.613340 4.090776 2.647670 3.621261 6.090744 3.615949 7.088982 7.579745 3.158197 2.180059 7.163545 3.752580 5.420874 5.999313 4.590974 4.785756 3.243892 3.675576 0.965509 0.000000 3.095933 3.748575 2.306320 3.709958 5.743938 2.270953 7.203956 7.857624 3.030255 2.105365 7.208119 3.181548 5.273684 5.993480 4.880890 4.919027 1.739552 2.108526 0.990030 1.572507 0.000000 2.709175 3.169013 2.951784 4.396435 4.375418 3.251128 7.010802 7.882749 3.989223 3.703168 7.061909 3.331587 4.446237 5.268998 5.283045 4.886106 2.762640 1.803687 3.658651 4.586349 3.220297 0.000000 1.731052 2.237490 2.111452 4.031734 3.754153 3.467568 6.726776 7.546733 3.797973 3.411892 6.899483 3.334814 3.686562 4.450594 4.751751 4.262460 3.046867 2.209290 3.237882 4.164975 3.014358 0.990496 0.000000 3.223081 3.647629 3.668719 5.238574 4.611564 3.769658 7.600185 8.493622 4.897971 4.653232 7.677699 4.189000 4.819398 5.577867 6.009500 5.514553 3.449792 2.470393 4.565163 5.479116 4.102640 0.965049 1.570512 0.000000 4.158560 4.107759 4.041571 3.066723 4.396569 4.814988 5.069926 5.980295 2.574403 3.016280 4.838378 1.553432 4.565999 5.532510 4.137712 4.136247 3.918179 3.379433 4.052165 4.903647 3.906131 2.722082 3.108097 3.363190 0.000000 4.926022 4.981658 4.732383 3.729676 5.357933 4.800010 5.679751 6.571979 3.053276 3.468762 5.307836 2.092026 5.527594 6.494176 4.917286 5.019783 3.887943 3.471267 4.446186 5.226522 4.150438 3.168331 3.741072 3.764242 0.966014 0.000000 3.539052 3.639644 3.538531 3.452390 4.232199 4.150094 5.745062 6.654035 2.971432 3.114062 5.631084 2.044279 4.393177 5.341833 4.479774 4.304820 3.337087 2.631529 3.790140 4.709329 3.518795 1.744504 2.238371 2.391136 0.986913 1.556321 0.000000 4.887445 4.159603 4.679554 2.029119 3.494237 7.654815 1.768357 2.298505 3.001629 3.689457 2.293468 3.344493 3.225913 3.746083 0.984257 1.572708 6.853488 6.525200 4.983435 5.461430 5.673685 5.815072 5.382856 6.492988 4.303406 5.041977 4.797653 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:-1.1416,2.0429,-.2537;-.19,2.1683,-.0688;-1.1911,1.3789,-.9657;1.2329,-.7579,-.8323;1.7074,2.343,1.3509;-4.4848,-.5056,-.5009;4.5383,-.9882,.3674;5.3245,-.9943,-.1941;.4039,-1.392,-.7739;-.3678,-.9585,-1.2683;4.3633,-1.9197,.5548;.127,-1.4762,.2059;1.5676,2.4078,.3966;1.9758,3.2438,.1344;2.393,.1351,-.941;2.1699,.9612,-.4598;-3.6505,-.9443,-.2925;-3.2865,-.4566,.4779;-1.6032,-.2164,-1.9189;-1.7455,-.3875,-2.8584;-2.4184,-.5146,-1.4428;-2.2123,.4192,1.6322;-1.8211,1.1018,1.0305;-2.5377,.8867,2.4113;-.3245,-1.541,1.6909;-.7581,-2.3857,1.869;-1.0307,-.8565,1.7727;3.1659,-.2558,-.4735; 0.9866802 0.4392084 0.4055858 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= 1.90D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 9.72774401e-01 4.90873059e-01 3.24281748e-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 -0.000433416 -0.002359457 -0.000697299 0.002669568 0.001815920 -0.001199154 -0.000888389 0.001535554 0.004464132 -0.002735032 -0.000464308 0.000717258 -0.001188359 0.001152096 -0.002782974 -0.001217737 -0.003082255 0.001200862 -0.000587258 -0.001453817 -0.001350159 0.003832366 0.000984312 0.000455071 -0.000330407 0.000454358 0.000025742 0.000424716 0.001492957 -0.000483533 -0.003022058 0.002260423 0.000506862 0.001453822 0.000334877 0.002114403 -0.001337466 -0.000488844 0.001775536 0.002819085 -0.001424472 0.000147557 0.002354939 0.000225900 0.000807029 0.000342600 -0.001464934 -0.001142409 -0.001336575 0.001646302 0.001313174 0.000658758 0.000719869 -0.003390982 0.001353207 -0.001867543 -0.001607304 0.000585210 -0.000270626 0.002270438 -0.000057221 -0.000237829 0.000197408 -0.000719185 0.000714057 0.001068589 0.000336380 -0.000528898 -0.000154484 -0.001169034 -0.000972010 -0.002192600 0.000477907 0.001096863 -0.001443350 -0.002312556 0.001778311 -0.000343759 -0.000463674 -0.001878476 -0.000346626 0.000489810 0.000281669 0.000070572 0.004464132 0.001542545 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.766809026528 -688.766815890003 -0.000006863475 -688.766815921473 -0.000000031470 -688.766815952909 -0.000000031436 -688.766815955663 -0.000000002754 -688.766815955689 -0.000000000026 -688.766815956 6 6.863487041388e+02 -2.809779221562e+03 8.371650258981e+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) PT15432.300S Tue Aug 1 12:26:49 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 -0.685614 0.396591 0.321691 0.540753 0.313725 0.321829 -0.638328 0.327324 -0.718710 0.498718 0.325048 0.486058 -0.622673 0.334084 -0.846859 0.433259 -0.719069 0.401834 -0.775354 0.359567 0.443526 -0.754851 0.403121 0.349090 -0.727626 0.327164 0.439693 0.466007 1.00000 -19.17198 -19.14953 -19.14131 -19.14072 -19.13689 -19.13351 -19.12910 -19.12895 -19.12051 -1.07701 -1.03886 -1.03322 -1.02989 -1.02894 -1.01720 -1.01294 -1.01076 -1.00158 -0.57368 -0.57229 -0.55570 -0.55031 -0.54726 -0.54358 -0.54211 -0.53890 -0.53440 -0.52880 -0.44745 -0.44288 -0.43267 -0.41698 -0.40786 -0.40125 -0.39439 -0.39097 -0.37816 -0.34572 -0.34167 -0.33865 -0.33675 -0.33354 -0.33257 -0.32805 -0.32292 0.00026 0.02462 0.03644 0.04707 0.05930 0.07254 0.09147 0.09612 0.09879 0.10750 0.11683 0.12330 0.12751 0.13408 0.14152 0.14817 0.15049 0.15157 0.15209 0.16977 0.17170 0.18047 0.18798 0.19060 0.19308 0.19709 0.21219 0.21498 0.22369 0.22828 0.23226 0.23783 0.24257 0.25239 0.25359 0.26401 0.26813 0.27117 0.27507 0.28087 0.28250 0.28749 0.29840 0.30930 0.31306 0.32567 0.33608 0.35576 0.36509 0.37607 0.39494 0.41989 0.44467 0.45622 0.47924 0.48612 0.49971 0.50506 0.51151 0.52743 0.53004 0.54462 0.55425 0.56828 0.57328 0.58049 0.59806 0.60298 0.62085 0.64130 0.64749 0.65781 0.67522 0.69309 0.89484 0.91752 0.92253 0.94518 0.95508 0.96346 0.97352 0.98816 0.99439 1.01105 1.01910 1.02500 1.02933 1.03805 1.04947 1.05295 1.06136 1.06736 1.07361 1.08138 1.08610 1.09525 1.09898 1.11294 1.11511 1.12705 1.15116 1.18820 1.20844 1.23818 1.24350 1.25916 1.26839 1.27128 1.28082 1.28971 1.29829 1.31866 1.32637 1.33661 1.35325 1.36206 1.37016 1.38826 1.40195 1.40859 1.41597 1.43281 1.45037 1.47175 1.47731 1.52796 1.53932 1.55014 1.56730 1.58070 1.59993 1.61406 1.61868 1.62043 1.63472 1.64782 1.68482 1.69934 1.71714 1.72833 1.75180 1.76928 1.78295 1.79277 1.83214 1.88715 1.90155 1.96941 1.97222 2.01010 2.02270 2.04294 2.05481 2.08417 2.09774 2.12370 2.20998 2.22419 2.24179 2.26963 2.28461 2.30353 2.34266 2.35301 2.38717 2.40856 2.44022 2.54625 2.55673 2.55868 2.56328 2.56700 2.60638 2.61519 2.64347 2.67978 2.69674 2.72310 2.73046 2.74891 2.76652 2.77379 2.79125 2.83957 2.87247 2.88085 3.06791 3.07534 3.08581 3.09399 3.10550 3.11063 3.11981 3.12846 3.14313 3.14455 3.15197 3.16386 3.17303 3.17948 3.19128 3.23703 3.27153 3.28065 3.28871 3.29448 3.30074 3.30684 3.31763 3.32278 3.33560 3.34756 3.51977 3.65642 3.67354 3.68057 3.69512 3.70802 3.71810 3.73170 3.75726 3.86148 3.86863 3.88410 3.89443 3.90349 3.91253 3.92719 3.93383 3.94269 3.94898 4.96290 4.96707 4.98581 4.99482 5.01244 5.01837 5.03416 5.03520 5.13865 5.36315 5.36731 5.38534 5.39190 5.39554 5.43765 5.46940 5.48967 5.59043 5.59798 5.63048 5.64854 5.66144 5.67390 5.70249 5.73441 5.75026 5.79456 49.84847 49.86163 49.87130 49.87716 49.89789 49.92276 49.92493 49.93274 49.96795 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 -0.717293 0.405223 0.340567 0.546179 0.318710 0.327311 -0.644908 0.328484 -0.692859 0.490458 0.325151 0.492548 -0.641601 0.336464 -0.847780 0.438634 -0.724126 0.397454 -0.752672 0.364046 0.422063 -0.738558 0.389188 0.354256 -0.720781 0.325577 0.424509 0.453758 1.00000 7.85653002e-01 1.72582389e-01 5.27550501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9969 0.4387 1.3409 2.4450 -10.2169 -41.8067 -44.4432 -1.2745 -0.2440 5.6080 21.9387 -9.6511 -12.2876 -1.2745 -0.2440 5.6080 81.7675 13.3447 -8.1177 74.3298 -24.3115 -14.1800 -46.9863 4.6266 31.7888 0.4263 -901.1734 -541.6215 -369.6163 -319.4769 -83.9750 90.9240 -13.9359 17.7085 49.3941 -334.4075 -376.6425 -163.4321 42.0805 -1.3024 14.5847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.766816 9.934E-9 6.711E-6 2.6946136,2.9566787,-5.6512923,13.0579223,-4.9164584,0.3984478 C01 [X(H19O9)] 0.4873186 0.4705472 -0.682972 0.000007563 0.000001752 0.000015948 -0.000001775 -0.000003408 0.000011518 0.000001139 -0.000001324 -0.000010901 -0.000009668 0.000003700 -0.000005028 0.000010267 -0.000003266 0.000008029 -0.000003798 0.000002861 -0.000005661 0.000000360 -0.000001615 0.000002372 -0.000005660 0.000005591 -0.000003755 0.000002090 -0.000007935 0.000006319 -0.000004750 0.000012532 -0.000002195 -0.000000018 -0.000000203 -0.000004821 -0.000011071 -0.000001189 -0.000015045 0.000000887 -0.000011470 -0.000008117 0.000002443 0.000004563 0.000011851 0.000014494 -0.000000563 -0.000002845 -0.000006742 0.000014051 0.000017703 0.000000883 -0.000001746 -0.000000276 0.000008399 -0.000004934 -0.000000865 -0.000004837 -0.000004392 0.000005500 -0.000007442 0.000007469 -0.000001856 -0.000001925 0.000007957 -0.000000460 0.000004362 -0.000010423 0.000002247 -0.000006815 -0.000001070 0.000000302 0.000010074 -0.000000015 -0.000000861 -0.000001705 -0.000001984 -0.000009215 0.000004108 -0.000005090 -0.000008180 0.000006411 0.000000434 -0.000002586 -0.000007273 -0.000000282 0.000000877 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:.4535,-2.2955,-.2842;1.1566,-1.7324,-.6639;.2839,-1.9465,.61;.7649,1.246,.8011;2.1407,-.3958,-2.3641;-3.3867,-2.6611,1.4046;2.6211,3.7764,-.8019;3.3922,4.2149,-.4188;-.2311,1.1749,1.1102;-.3671,.2723,1.5513;1.8843,4.3752,-.6232;-.831,1.2019,.2837;2.4156,-.6794,-1.4818;3.294,-1.0653,-1.5992;2.1717,1.3371,.3915;2.3184,.6541,-.2983;-3.1062,-1.7563,1.2182;-2.83,-1.7594,.2761;-.6071,-1.187,2.1109;-.4767,-1.2964,3.0613;-1.546,-1.4334,1.9165;-1.9453,-1.522,-1.2777;-1.0479,-1.8572,-1.026;-2.1882,-1.9635,-2.1007;-1.727,1.1755,-.985;-2.5991,1.5384,-.7827;-1.8739,.2179,-1.1734;2.3431,2.2052,-.0396; Gaussian 16 GINC-CIBELES09 LAMSABHI Optimization basicity/ CONF147 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:.4535,-2.2955,-.2842;1.1566,-1.7324,-.6639;.2839,-1.9465,.61;.7649,1.246,.8011;2.1407,-.3958,-2.3641;-3.3867,-2.6611,1.4046;2.6211,3.7764,-.8019;3.3922,4.2149,-.4188;-.2311,1.1749,1.1102;-.3671,.2723,1.5513;1.8843,4.3752,-.6232;-.831,1.2019,.2837;2.4156,-.6794,-1.4818;3.294,-1.0653,-1.5992;2.1717,1.3371,.3915;2.3184,.6541,-.2983;-3.1062,-1.7563,1.2182;-2.83,-1.7594,.2761;-.6071,-1.187,2.1109;-.4767,-1.2964,3.0613;-1.546,-1.4334,1.9165;-1.9453,-1.522,-1.2777;-1.0479,-1.8572,-1.026;-2.1882,-1.9635,-2.1007;-1.727,1.1755,-.985;-2.5991,1.5384,-.7827;-1.8739,.2179,-1.1734;2.3431,2.2052,-.0396; Optimization basicity/ CONF147 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/CONF147/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9775 0.9748 1.7311 1.8338 1.0453 1.468 0.9667 0.9654 0.9662 0.9662 1.7684 1.0138 1.0216 1.5812 1.5534 0.9666 1.7857 0.9817 0.9843 0.9818 1.7396 1.8037 0.9655 0.99 0.9905 0.965 1.7445 0.966 0.9869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 28 28 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 105.9649 108.1509 98.7168 104.7142 110.9617 110.548 108.4831 108.5724 107.2635 112.3565 116.6698 95.4972 105.3509 111.7374 115.3463 107.2209 110.1056 106.2543 105.3139 110.92 97.6708 164.6292 115.6214 107.7074 107.0459 100.4258 123.4364 95.7305 106.8484 106.5763 121.1738 110.0761 104.9678 105.6685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 9 9 13 17 1 22 7 1 9 9 9 13 17 1 22 7 2 4 10 12 16 21 23 27 28 2 4 10 12 16 21 23 27 28 13 15 19 25 15 19 22 25 15 13 15 19 25 15 19 22 25 15 4 1 2 1 6 1 4 5 5 4 1 2 1 6 1 4 5 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.3693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9804 176.1794 177.4104 173.4164 170.2088 172.2792 176.006 180.5201 183.6592 181.0613 183.4832 179.779 179.6975 171.4811 188.8277 189.0568 181.053 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 3 3 3 23 23 23 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 21 6 6 18 18 17 17 17 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 18 18 19 19 19 19 22 22 22 25 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 22 22 10 20 10 20 23 24 27 12 26 12 26 12 26 -130.1361 108.7696 -13.9408 -25.1458 -146.2401 91.0495 -141.5113 88.6587 -44.52 -32.8245 -162.6545 64.1668 129.7368 -114.5693 14.1468 129.8407 64.7935 -179.7757 -51.5582 63.8726 91.6626 -148.1271 -152.7092 -32.4989 -152.2103 94.7149 91.5524 -21.5224 -31.2717 -148.4431 84.5014 -32.6701 -153.4874 89.3411 -133.9804 -19.7484 174.5799 -59.0262 66.2922 -167.3139 51.4718 169.8082 -56.5875 64.1286 -50.6324 -37.7298 -152.4908 -159.5682 85.6709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00036 0.00078 0.00091 0.00153 0.00169 0.00179 0.00270 0.00285 0.00319 0.00344 0.00429 0.00514 0.00553 0.00571 0.00599 0.00674 0.00808 0.00846 0.00897 0.00978 0.01056 0.01095 0.01141 0.01252 0.01269 0.01319 0.01396 0.01398 0.01441 0.01524 0.01570 0.01672 0.01717 0.01760 0.01881 0.01962 0.02064 0.02124 0.02227 0.02277 0.02341 0.02706 0.02886 0.03245 0.03351 0.03617 0.04138 0.04975 0.05254 0.05894 0.06150 0.06204 0.06348 0.06581 0.06770 0.07318 0.08349 0.14040 0.31869 0.34405 0.36815 0.42665 0.43342 0.43744 0.45753 0.45999 0.46354 0.47193 0.47654 0.52159 0.52328 0.52383 0.52417 0.52588 0.52629 0.52644 0.52741 Angle between quadratic step and forces= 67.75 degrees. 1 2 0.00045972 0.00000022 0.00000019 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 1.84725 1.84210 3.27121 3.46546 1.97534 2.77421 1.82678 1.82429 1.82587 1.82583 3.34171 1.91583 1.93055 2.98800 2.93556 1.82660 3.37444 1.85515 1.85998 1.85531 3.28728 3.40847 1.82455 1.87089 1.87177 1.82368 3.29664 1.82550 1.86499 1.84944 1.88759 1.72293 1.82761 1.93665 1.92943 1.89339 1.89495 1.87210 1.96099 2.03627 1.66674 1.83872 1.95019 2.01317 1.87136 1.92171 1.85449 1.83807 1.93592 1.70468 2.87332 2.01797 1.87985 1.86830 1.75276 2.15437 1.67081 1.86486 1.86011 2.11488 1.92119 1.83203 1.84426 3.16549 3.14125 3.07491 3.09640 3.02669 2.97070 3.00684 3.07188 3.15067 3.20546 3.16012 3.20239 3.13774 3.13631 2.99291 3.29566 3.29966 3.15997 -2.27130 1.89839 -0.24331 -0.43888 -2.55237 1.58911 -2.46984 1.54739 -0.77702 -0.57290 -2.83886 1.11992 2.26433 -1.99961 0.24691 2.26615 1.13086 -3.13768 -0.89986 1.11479 1.59981 -2.58531 -2.66528 -0.56721 -2.65657 1.65309 1.59789 -0.37564 -0.54579 -2.59082 1.47483 -0.57020 -2.67886 1.55930 -2.33840 -0.34467 3.04699 -1.03020 1.15702 -2.92018 0.89835 2.96371 -0.98764 1.11925 -0.88370 -0.65851 -2.66147 -2.78499 1.49524 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00029 0.00012 -0.00013 0.00046 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 0.00012 0.00016 -0.00042 -0.00001 0.00083 -0.00005 -0.00001 -0.00001 -0.00014 -0.00014 -0.00001 -0.00001 -0.00004 -0.00000 -0.00011 -0.00000 0.00002 -0.00004 -0.00022 -0.00024 -0.00001 0.00050 0.00011 -0.00001 -0.00005 0.00012 0.00085 0.00027 0.00010 -0.00001 0.00003 -0.00121 -0.00040 -0.00030 -0.00002 0.00001 0.00063 -0.00004 -0.00000 -0.00018 -0.00022 -0.00002 -0.00004 0.00071 0.00043 -0.00003 0.00003 -0.00101 -0.00013 -0.00029 -0.00001 -0.00004 -0.00007 -0.00003 0.00005 0.00017 -0.00009 -0.00014 0.00026 0.00007 -0.00005 -0.00003 -0.00014 0.00016 -0.00026 -0.00008 0.00000 -0.00010 0.00004 -0.00011 -0.00104 0.00023 -0.00049 -0.00142 -0.00015 0.00002 -0.00083 0.00045 -0.00017 -0.00102 0.00025 0.00048 -0.00014 0.00015 -0.00048 0.00031 -0.00011 0.00022 -0.00019 -0.00013 -0.00041 -0.00012 -0.00041 0.00024 0.00042 0.00020 0.00038 -0.00022 0.00025 0.00083 0.00130 -0.00012 0.00035 -0.00195 -0.00128 0.00036 -0.00003 0.00024 -0.00014 0.00146 0.00179 0.00134 -0.00053 -0.00026 -0.00061 -0.00034 0.00005 0.00032 -0.00002 -0.00003 0.00029 0.00012 -0.00013 0.00046 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 0.00012 0.00016 -0.00042 -0.00001 0.00083 -0.00005 -0.00001 -0.00001 -0.00014 -0.00014 -0.00001 -0.00001 -0.00004 -0.00000 -0.00011 -0.00000 0.00002 -0.00004 -0.00022 -0.00024 -0.00001 0.00050 0.00011 -0.00001 -0.00005 0.00012 0.00085 0.00027 0.00010 -0.00001 0.00003 -0.00121 -0.00040 -0.00030 -0.00002 0.00001 0.00063 -0.00004 -0.00000 -0.00018 -0.00022 -0.00002 -0.00004 0.00071 0.00043 -0.00003 0.00003 -0.00101 -0.00013 -0.00029 -0.00001 -0.00004 -0.00007 -0.00003 0.00005 0.00017 -0.00009 -0.00014 0.00026 0.00007 -0.00005 -0.00003 -0.00014 0.00016 -0.00026 -0.00008 0.00000 -0.00010 0.00004 -0.00011 -0.00104 0.00023 -0.00049 -0.00142 -0.00015 0.00002 -0.00083 0.00045 -0.00017 -0.00102 0.00025 0.00048 -0.00014 0.00015 -0.00048 0.00031 -0.00011 0.00022 -0.00019 -0.00013 -0.00041 -0.00012 -0.00041 0.00024 0.00042 0.00020 0.00038 -0.00022 0.00025 0.00083 0.00130 -0.00012 0.00035 -0.00195 -0.00128 0.00036 -0.00003 0.00024 -0.00014 0.00146 0.00179 0.00134 -0.00053 -0.00026 -0.00061 -0.00034 0.00005 0.00032 1.84723 1.84207 3.27151 3.46559 1.97521 2.77467 1.82676 1.82428 1.82586 1.82583 3.34171 1.91580 1.93067 2.98816 2.93514 1.82659 3.37527 1.85510 1.85997 1.85530 3.28714 3.40834 1.82454 1.87088 1.87173 1.82368 3.29653 1.82550 1.86501 1.84940 1.88737 1.72269 1.82760 1.93715 1.92953 1.89338 1.89490 1.87222 1.96184 2.03655 1.66684 1.83871 1.95022 2.01196 1.87095 1.92141 1.85447 1.83809 1.93655 1.70464 2.87332 2.01779 1.87963 1.86828 1.75272 2.15508 1.67124 1.86483 1.86014 2.11387 1.92106 1.83174 1.84426 3.16546 3.14119 3.07488 3.09645 3.02686 2.97062 3.00670 3.07214 3.15074 3.20540 3.16008 3.20224 3.13790 3.13606 2.99283 3.29567 3.29956 3.16001 -2.27142 1.89735 -0.24308 -0.43937 -2.55379 1.58897 -2.46981 1.54656 -0.77657 -0.57307 -2.83988 1.12018 2.26482 -1.99975 0.24705 2.26567 1.13117 -3.13779 -0.89964 1.11459 1.59969 -2.58572 -2.66540 -0.56762 -2.65633 1.65350 1.59809 -0.37525 -0.54601 -2.59057 1.47566 -0.56890 -2.67898 1.55964 -2.34035 -0.34596 3.04735 -1.03023 1.15726 -2.92032 0.89981 2.96551 -0.98630 1.11872 -0.88396 -0.65912 -2.66180 -2.78494 1.49556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001706 0.000460 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.711095e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9775 0.9748 1.7311 1.8338 1.0453 1.468 0.9667 0.9654 0.9662 0.9662 1.7684 1.0138 1.0216 1.5812 1.5534 0.9666 1.7857 0.9817 0.9843 0.9818 1.7396 1.8037 0.9655 0.99 0.9905 0.965 1.7445 0.966 0.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 28 28 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 105.9649 108.1509 98.7168 104.7142 110.9617 110.548 108.4831 108.5724 107.2635 112.3565 116.6698 95.4972 105.3509 111.7374 115.3463 107.2209 110.1056 106.2543 105.3139 110.92 97.6708 164.6292 115.6214 107.7074 107.0459 100.4258 123.4364 95.7305 106.8484 106.5763 121.1738 110.0761 104.9678 105.6685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 9 9 9 13 17 1 22 7 1 9 9 9 13 17 1 22 2 4 10 12 16 21 23 27 28 2 4 10 12 16 21 23 27 13 15 19 25 15 19 22 25 15 13 15 19 25 15 19 22 25 4 1 2 1 6 1 4 5 5 4 1 2 1 6 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.3693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9804 176.1794 177.4104 173.4164 170.2088 172.2792 176.006 180.5201 183.6592 181.0613 183.4832 179.779 179.6975 171.4811 188.8277 189.0568 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 3 3 3 23 23 23 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 21 6 6 18 18 17 17 17 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 18 18 19 19 19 19 22 22 22 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 22 22 10 20 10 20 23 24 27 12 26 12 26 12 -130.1361 108.7696 -13.9408 -25.1458 -146.2401 91.0495 -141.5113 88.6587 -44.52 -32.8245 -162.6545 64.1668 129.7368 -114.5693 14.1468 129.8407 64.7935 -179.7757 -51.5582 63.8726 91.6626 -148.1271 -152.7092 -32.4989 -152.2103 94.7149 91.5524 -21.5224 -31.2717 -148.4431 84.5014 -32.6701 -153.4874 89.3411 -133.9804 -19.7484 174.5799 -59.0262 66.2922 -167.3139 51.4718 169.8082 -56.5875 64.1286 -50.6324 -37.7298 -152.4908 -159.5682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 597.5107000124 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) -0.0244183718 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.977520 0.000000 0.974798 1.558832 0.000000 3.717197 3.342219 3.234144 0.000000 3.283570 2.376146 3.833746 3.821920 0.000000 4.211031 5.077601 3.823029 5.732821 7.063081 0.000000 6.467982 5.701800 6.340880 3.523936 4.480838 9.077632 0.000000 7.144172 6.358286 6.977195 4.147857 5.158322 9.826290 0.966208 0.000000 3.802275 3.677694 3.202889 1.045307 4.490397 4.975855 4.308039 4.970636 0.000000 3.261352 3.353706 2.496560 1.671053 4.697473 4.212350 5.171663 5.792876 1.013814 0.000000 6.830864 6.150918 6.636649 3.615742 5.085119 9.022415 0.966190 1.530136 4.209681 5.160549 0.000000 3.768930 3.668589 3.355871 1.678272 4.288915 4.765578 4.441126 5.235104 1.021605 1.638972 4.273727 0.000000 2.809962 1.833845 3.244222 3.412305 0.966688 6.776784 4.512040 5.102710 4.142734 4.224825 5.154467 4.146918 0.000000 3.363195 2.426631 3.836325 4.183299 1.537373 7.496725 4.952797 5.411390 4.978551 5.011857 5.704290 5.069654 0.966595 0.000000 4.074936 3.400914 3.793848 1.468048 3.255355 6.921536 2.752496 3.229160 2.513250 2.987424 3.215939 3.007681 2.763191 3.315728 0.000000 3.489787 2.679372 3.424464 1.993050 2.324163 6.814561 3.177067 3.721063 2.958885 3.283093 3.760379 3.249227 1.785677 2.366586 0.981703 0.000000 3.901225 4.659818 3.449512 4.916671 6.497269 0.965371 8.215497 8.975736 4.107326 3.424748 8.117351 3.847241 6.240206 7.026948 6.173278 6.126693 0.000000 3.373841 4.095961 3.137372 4.715036 5.791222 1.548057 7.843579 8.653896 4.007519 3.437988 7.788848 3.572891 5.636740 6.442199 5.883780 5.714982 0.981787 0.000000 2.844372 3.332749 1.903550 3.085002 5.310584 3.224600 6.598541 7.181436 2.592536 1.581182 6.679817 3.015888 4.722480 5.384986 4.129047 4.213319 2.714169 2.938646 0.000000 3.613340 4.090776 2.647670 3.621261 6.090744 3.615949 7.088982 7.579745 3.158197 2.180059 7.163545 3.752580 5.420874 5.999313 4.590974 4.785756 3.243892 3.675576 0.965509 0.000000 3.095933 3.748575 2.306320 3.709958 5.743938 2.270953 7.203956 7.857624 3.030255 2.105365 7.208119 3.181548 5.273684 5.993480 4.880890 4.919027 1.739552 2.108526 0.990030 1.572507 0.000000 2.709175 3.169013 2.951784 4.396435 4.375418 3.251128 7.010802 7.882749 3.989223 3.703168 7.061909 3.331587 4.446237 5.268998 5.283045 4.886106 2.762640 1.803687 3.658651 4.586349 3.220297 0.000000 1.731052 2.237490 2.111452 4.031734 3.754153 3.467568 6.726776 7.546733 3.797973 3.411892 6.899483 3.334814 3.686562 4.450594 4.751751 4.262460 3.046867 2.209290 3.237882 4.164975 3.014358 0.990496 0.000000 3.223081 3.647629 3.668719 5.238574 4.611564 3.769658 7.600185 8.493622 4.897971 4.653232 7.677699 4.189000 4.819398 5.577867 6.009500 5.514553 3.449792 2.470393 4.565163 5.479116 4.102640 0.965049 1.570512 0.000000 4.158560 4.107759 4.041571 3.066723 4.396569 4.814988 5.069926 5.980295 2.574403 3.016280 4.838378 1.553432 4.565999 5.532510 4.137712 4.136247 3.918179 3.379433 4.052165 4.903647 3.906131 2.722082 3.108097 3.363190 0.000000 4.926022 4.981658 4.732383 3.729676 5.357933 4.800010 5.679751 6.571979 3.053276 3.468762 5.307836 2.092026 5.527594 6.494176 4.917286 5.019783 3.887943 3.471267 4.446186 5.226522 4.150438 3.168331 3.741072 3.764242 0.966014 0.000000 3.539052 3.639644 3.538531 3.452390 4.232199 4.150094 5.745062 6.654035 2.971432 3.114062 5.631084 2.044279 4.393177 5.341833 4.479774 4.304820 3.337087 2.631529 3.790140 4.709329 3.518795 1.744504 2.238371 2.391136 0.986913 1.556321 0.000000 4.887445 4.159603 4.679554 2.029119 3.494237 7.654815 1.768357 2.298505 3.001629 3.689457 2.293468 3.344493 3.225913 3.746083 0.984257 1.572708 6.853488 6.525200 4.983435 5.461430 5.673685 5.815072 5.382856 6.492988 4.303406 5.041977 4.797653 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:-1.1416,2.0429,-.2537;-.19,2.1683,-.0688;-1.1911,1.3789,-.9657;1.2329,-.7579,-.8323;1.7074,2.343,1.3509;-4.4848,-.5056,-.5009;4.5383,-.9882,.3674;5.3245,-.9943,-.1941;.4039,-1.392,-.7739;-.3678,-.9585,-1.2683;4.3633,-1.9197,.5548;.127,-1.4762,.2059;1.5676,2.4078,.3966;1.9758,3.2438,.1344;2.393,.1351,-.941;2.1699,.9612,-.4598;-3.6505,-.9443,-.2925;-3.2865,-.4566,.4779;-1.6032,-.2164,-1.9189;-1.7455,-.3875,-2.8584;-2.4184,-.5146,-1.4428;-2.2123,.4192,1.6322;-1.8211,1.1018,1.0305;-2.5377,.8867,2.4113;-.3245,-1.541,1.6909;-.7581,-2.3857,1.869;-1.0307,-.8565,1.7727;3.1659,-.2558,-.4735; 0.9866802 0.4392084 0.4055858 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= 1.90D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766815955701 -688.766815956 1 6.863487095479e+02 -2.809779241124e+03 8.371650400509e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.66D+01 1.03D+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= 1.29D+00 1.40D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.02D-02 1.10D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.39D-05 4.08D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.02D-08 1.68D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.39D-11 5.42D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.16D-14 2.45D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 3.98D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.567 1.483 92.384 0.010 -1.174 94.612 90.954 1.493 86.842 -0.341 -0.734 88.881 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4678.300S Tue Aug 1 12:36:44 2023 -19.17198 -19.14953 -19.14131 -19.14072 -19.13689 -19.13351 -19.12910 -19.12895 -19.12051 -1.07701 -1.03886 -1.03322 -1.02989 -1.02894 -1.01720 -1.01294 -1.01076 -1.00158 -0.57368 -0.57229 -0.55570 -0.55031 -0.54726 -0.54358 -0.54211 -0.53890 -0.53440 -0.52880 -0.44745 -0.44288 -0.43267 -0.41698 -0.40786 -0.40125 -0.39439 -0.39097 -0.37816 -0.34572 -0.34167 -0.33865 -0.33675 -0.33354 -0.33257 -0.32805 -0.32292 0.00026 0.02462 0.03644 0.04707 0.05930 0.07254 0.09147 0.09612 0.09879 0.10750 0.11683 0.12330 0.12751 0.13408 0.14152 0.14817 0.15049 0.15157 0.15209 0.16977 0.17170 0.18047 0.18798 0.19060 0.19308 0.19709 0.21219 0.21498 0.22369 0.22828 0.23226 0.23783 0.24257 0.25239 0.25359 0.26401 0.26813 0.27117 0.27507 0.28087 0.28250 0.28749 0.29840 0.30930 0.31306 0.32567 0.33608 0.35576 0.36509 0.37607 0.39494 0.41989 0.44467 0.45622 0.47924 0.48612 0.49971 0.50506 0.51151 0.52743 0.53004 0.54462 0.55425 0.56828 0.57328 0.58049 0.59806 0.60298 0.62085 0.64130 0.64749 0.65781 0.67522 0.69309 0.89484 0.91752 0.92253 0.94518 0.95508 0.96346 0.97352 0.98816 0.99439 1.01105 1.01910 1.02500 1.02933 1.03805 1.04947 1.05295 1.06136 1.06736 1.07361 1.08138 1.08610 1.09525 1.09898 1.11294 1.11511 1.12705 1.15116 1.18820 1.20844 1.23818 1.24350 1.25916 1.26839 1.27128 1.28082 1.28971 1.29829 1.31866 1.32637 1.33661 1.35325 1.36206 1.37016 1.38826 1.40195 1.40859 1.41597 1.43281 1.45037 1.47175 1.47731 1.52796 1.53932 1.55014 1.56730 1.58070 1.59993 1.61406 1.61868 1.62043 1.63472 1.64782 1.68482 1.69934 1.71714 1.72833 1.75180 1.76928 1.78295 1.79277 1.83214 1.88715 1.90155 1.96941 1.97222 2.01010 2.02270 2.04294 2.05481 2.08417 2.09774 2.12370 2.20998 2.22419 2.24179 2.26963 2.28461 2.30353 2.34266 2.35301 2.38717 2.40856 2.44022 2.54625 2.55673 2.55868 2.56328 2.56700 2.60638 2.61519 2.64347 2.67978 2.69674 2.72310 2.73046 2.74891 2.76652 2.77379 2.79125 2.83957 2.87247 2.88085 3.06791 3.07534 3.08581 3.09399 3.10550 3.11063 3.11981 3.12846 3.14313 3.14455 3.15197 3.16386 3.17303 3.17948 3.19128 3.23703 3.27153 3.28065 3.28871 3.29448 3.30074 3.30684 3.31763 3.32278 3.33560 3.34756 3.51977 3.65642 3.67354 3.68057 3.69512 3.70802 3.71810 3.73170 3.75726 3.86148 3.86863 3.88410 3.89443 3.90349 3.91253 3.92719 3.93383 3.94269 3.94898 4.96290 4.96707 4.98581 4.99482 5.01244 5.01837 5.03416 5.03520 5.13865 5.36315 5.36731 5.38534 5.39190 5.39554 5.43765 5.46940 5.48967 5.59043 5.59798 5.63048 5.64854 5.66144 5.67390 5.70249 5.73441 5.75026 5.79456 49.84847 49.86163 49.87130 49.87716 49.89789 49.92276 49.92493 49.93274 49.96795 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 -0.717293 0.405224 0.340567 0.546179 0.318710 0.327311 -0.644908 0.328484 -0.692859 0.490458 0.325151 0.492548 -0.641601 0.336464 -0.847780 0.438634 -0.724126 0.397454 -0.752672 0.364046 0.422063 -0.738559 0.389188 0.354256 -0.720781 0.325577 0.424509 0.453758 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 0.028498 0.008727 0.836326 0.013573 0.044612 0.000639 0.033436 0.004885 0.029304 1.00000 7.85652985e-01 1.72582257e-01 5.27550554e-01 9.85665746e+01 1.48250998e+00 9.23844456e+01 1.00246007e-02 -1.17353643e+00 9.46124307e+01 -8.1172 -4.9294 -0.0007 0.0007 0.0010 9.8494 20.7111 32.1535 37.8696 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 18.4077 32.1154 37.7485 42.6624 45.4761 57.1368 74.3425 82.1012 91.5594 106.4278 147.0732 163.5731 179.5392 192.4002 196.6180 217.5026 219.6806 224.5069 231.9082 256.4504 263.3052 270.2960 274.9265 284.7240 293.0671 295.1434 301.1688 323.5080 326.6742 337.8344 357.4608 404.3688 449.2485 482.9622 492.7811 527.7710 611.7404 641.9015 661.4483 729.6207 730.8193 761.1479 782.2069 811.2400 872.4469 916.4177 931.4832 1038.0354 1349.3323 1587.1350 1596.2127 1598.3748 1604.5634 1613.4253 1621.5496 1624.9961 1631.9963 1711.8798 1747.8798 2266.5557 2688.8096 2881.7771 3264.6693 3295.6947 3371.0234 3407.7467 3467.9837 3473.3843 3546.6565 3623.5760 3773.5289 3778.5257 3817.6810 3826.4250 3828.2377 3831.8288 3851.5718 3856.1049 4.8701 5.3035 4.7506 4.6269 5.0687 5.5456 6.2454 5.2439 6.1614 5.6713 1.0319 3.7472 3.3015 4.4912 3.0074 2.6755 2.5606 2.4124 3.8066 2.4472 1.3017 1.2936 1.1814 1.6518 2.3087 1.6857 2.1211 1.4500 1.4451 1.3875 1.8162 1.0963 1.0607 1.0783 1.0671 1.1085 1.0418 1.0555 1.0406 1.0299 1.0345 1.0480 1.0510 1.0501 1.0354 1.0449 1.0437 1.0425 1.0835 1.0838 1.0758 1.0818 1.0748 1.0725 1.0694 1.0682 1.0683 1.0388 1.0339 1.1259 1.1004 1.0498 1.0668 1.0668 1.0654 1.0610 1.0743 1.0632 1.0552 1.0772 1.0456 1.0460 1.0665 1.0666 1.0672 1.0670 1.0825 1.0818 0.0010 0.0032 0.0040 0.0050 0.0062 0.0107 0.0203 0.0208 0.0304 0.0378 0.0132 0.0591 0.0627 0.0980 0.0685 0.0746 0.0728 0.0716 0.1206 0.0948 0.0532 0.0557 0.0526 0.0789 0.1168 0.0865 0.1134 0.0894 0.0909 0.0933 0.1367 0.1056 0.1261 0.1482 0.1527 0.1819 0.2297 0.2562 0.2682 0.3230 0.3255 0.3577 0.3789 0.4072 0.4643 0.5170 0.5335 0.6618 1.1623 1.6086 1.6150 1.6284 1.6303 1.6449 1.6567 1.6619 1.6764 1.7936 1.8610 3.4078 4.6874 5.1366 6.6991 6.8269 7.1335 7.2596 7.6122 7.5574 7.8206 8.3335 8.7720 8.7985 9.1586 9.2007 9.2152 9.2310 9.4611 9.4779 1.8856 5.4842 12.6910 10.5511 1.3708 0.7305 0.6385 0.9321 2.1410 2.6325 85.2575 12.2971 59.1308 64.1894 2.0800 8.5325 21.0072 83.1810 13.8451 170.2768 65.9735 100.0512 309.1522 201.9425 139.1522 233.7540 238.5091 147.1785 70.6630 46.0574 93.9028 278.2818 62.0714 311.0920 52.0539 324.2285 159.8792 436.3108 112.7128 134.9165 139.5156 57.4876 189.8142 196.5780 268.3816 69.7012 189.0670 156.0851 455.1614 259.4984 102.8171 116.5232 77.6082 245.5475 27.0903 16.4835 77.9895 25.5233 20.7911 4118.9644 2678.6413 1648.9551 961.0014 1701.5039 1185.1060 910.7101 1346.9101 772.8802 494.0761 892.3485 41.0409 55.1964 147.8522 89.1309 203.5575 129.6987 208.2491 182.4385 0.01 0.01 0.04 0.02 0.05 -0.04 -0.02 0.03 0.03 -0.02 -0.02 -0.08 0.12 0.20 -0.20 0.02 0.04 0.15 -0.12 0.08 0.26 -0.07 0.09 0.34 -0.02 -0.02 -0.12 -0.03 0.02 -0.08 -0.10 0.08 0.29 -0.02 -0.09 -0.12 0.05 0.10 -0.20 0.07 0.05 -0.33 -0.01 -0.04 -0.02 -0.02 0.00 -0.09 0.03 0.03 0.09 0.06 0.00 0.09 -0.05 0.06 0.01 -0.10 0.10 0.01 -0.03 0.05 0.04 0.13 -0.04 0.07 0.11 -0.02 0.07 0.19 -0.07 0.11 -0.02 -0.19 -0.13 -0.08 -0.18 -0.21 0.03 -0.15 -0.07 -0.05 -0.02 0.07 0.07 -0.06 0.05 0.07 -0.04 0.03 0.08 -0.05 0.03 -0.04 -0.11 0.09 0.14 0.07 -0.04 -0.05 0.30 -0.11 0.22 0.27 -0.10 0.15 0.25 -0.19 -0.05 -0.10 0.08 -0.03 -0.08 0.06 0.36 0.28 0.11 -0.08 -0.11 0.07 0.08 0.00 -0.04 0.11 -0.04 -0.13 -0.05 -0.09 0.04 -0.03 -0.07 0.01 -0.13 0.18 -0.08 -0.10 0.11 -0.05 0.03 -0.03 0.01 0.05 -0.02 0.01 -0.02 0.05 -0.01 -0.04 -0.03 0.01 0.03 -0.05 0.03 -0.02 -0.02 0.00 -0.16 -0.15 0.04 -0.22 -0.13 -0.02 -0.13 -0.11 0.02 0.02 -0.02 -0.02 -0.03 -0.02 0.06 -0.02 -0.07 0.07 -0.05 -0.00 0.04 0.01 -0.06 -0.12 0.05 -0.39 -0.00 -0.06 0.23 -0.07 -0.05 0.14 0.14 0.01 0.15 0.23 -0.01 -0.02 -0.05 -0.03 -0.01 -0.01 0.02 0.15 0.23 0.06 0.03 -0.02 -0.00 -0.21 0.02 -0.03 -0.15 0.16 0.03 -0.09 -0.17 -0.00 -0.09 -0.18 -0.12 0.12 -0.07 -0.08 0.04 -0.04 -0.02 0.02 0.01 -0.02 0.06 0.00 -0.05 0.05 -0.02 -0.02 -0.09 0.00 -0.04 -0.06 0.03 -0.02 -0.12 0.02 0.22 0.15 0.04 0.34 0.12 0.18 0.15 0.07 0.03 0.00 -0.07 -0.11 -0.00 -0.08 0.12 -0.00 0.02 0.05 0.02 -0.04 0.08 0.02 0.06 0.06 0.12 0.38 -0.16 -0.04 0.23 -0.17 -0.07 -0.15 -0.03 -0.07 -0.15 -0.03 0.04 0.04 0.08 0.02 0.00 0.08 -0.16 -0.16 -0.16 0.07 0.03 0.09 0.03 0.20 -0.16 -0.00 0.16 -0.35 0.01 0.07 0.03 0.03 0.10 0.00 -0.12 0.09 -0.15 -0.09 -0.00 -0.10 0.05 -0.02 0.02 0.10 -0.02 0.01 0.00 0.02 -0.04 -0.06 -0.18 0.00 -0.02 -0.15 0.06 -0.10 -0.21 0.01 0.12 0.01 0.11 0.20 -0.03 0.14 0.05 -0.06 0.08 -0.01 0.05 0.04 0.09 -0.11 -0.17 0.07 -0.08 -0.11 0.14 -0.14 -0.14 -0.03 0.05 -0.01 -0.13 -0.01 0.21 -0.01 0.34 0.05 -0.13 0.02 -0.01 -0.12 0.03 0.01 0.03 -0.03 -0.02 -0.01 -0.10 -0.02 -0.17 0.02 -0.07 0.05 -0.06 -0.02 -0.03 0.06 0.20 -0.01 0.09 0.30 -0.09 0.14 0.03 -0.09 0.10 0.09 -0.10 0.18 0.05 0.00 0.13 0.04 -0.03 -0.19 -0.05 -0.06 -0.31 -0.03 -0.05 -0.07 0.00 0.18 0.01 -0.02 0.15 -0.04 -0.10 0.24 0.07 -0.04 0.08 -0.08 -0.01 0.05 -0.06 -0.02 0.11 -0.05 -0.01 -0.09 0.11 0.01 0.27 -0.12 0.07 0.26 -0.12 0.07 0.24 -0.08 0.04 -0.09 0.07 -0.02 0.39 -0.02 0.05 -0.06 -0.33 0.01 -0.16 0.10 0.00 -0.11 0.10 0.07 -0.08 0.06 0.02 -0.09 0.03 0.01 -0.14 0.10 0.02 -0.06 0.07 0.02 0.27 0.06 0.07 0.25 0.07 0.08 -0.09 0.04 -0.11 -0.02 0.06 -0.10 0.02 -0.19 -0.01 -0.03 -0.11 -0.04 -0.08 -0.00 -0.03 -0.05 -0.04 -0.02 -0.06 -0.05 -0.03 -0.11 0.00 -0.06 0.03 -0.05 -0.02 -0.14 0.04 -0.10 -0.05 0.07 0.04 -0.01 0.05 0.04 -0.09 0.03 0.03 -0.09 0.02 -0.11 -0.04 0.10 0.02 -0.04 0.11 0.04 0.00 0.11 0.01 -0.09 -0.15 0.06 -0.00 -0.02 0.00 0.21 -0.05 -0.06 -0.20 0.08 -0.08 -0.20 0.07 -0.08 -0.08 -0.19 0.08 -0.04 -0.15 0.06 -0.19 0.08 -0.06 -0.06 -0.15 0.08 -0.05 -0.00 0.01 0.03 -0.05 -0.02 -0.23 -0.06 -0.03 -0.24 -0.05 -0.04 0.26 0.03 -0.12 0.22 -0.00 -0.08 0.19 0.10 -0.07 0.25 0.10 -0.08 0.16 0.11 -0.11 0.10 0.00 0.03 0.05 0.03 0.03 -0.01 -0.01 -0.01 0.04 -0.05 0.15 0.03 -0.02 0.25 0.07 -0.02 0.13 -0.18 -0.00 -0.07 0.04 0.12 -0.09 0.04 0.08 -0.08 0.01 0.10 -0.08 -0.12 -0.06 0.01 -0.05 0.24 0.06 -0.13 -0.13 0.08 0.11 -0.00 0.00 0.01 -0.04 -0.14 -0.15 -0.04 -0.05 -0.14 0.04 0.01 0.19 0.02 0.16 -0.09 -0.08 -0.04 0.03 0.06 0.04 0.16 -0.04 -0.11 -0.10 -0.10 0.22 -0.08 -0.09 0.22 -0.10 -0.12 -0.01 -0.02 -0.10 -0.05 -0.14 0.13 0.02 -0.11 0.18 0.01 -0.13 0.06 -0.01 0.11 -0.08 -0.18 0.07 -0.03 -0.15 0.08 -0.12 -0.17 0.19 0.02 0.04 0.25 0.03 0.22 0.16 0.00 -0.01 -0.08 -0.10 0.18 -0.00 0.24 -0.08 -0.00 0.16 -0.04 -0.02 0.14 0.01 0.10 0.01 0.05 0.03 -0.22 -0.01 -0.10 0.01 -0.06 -0.10 0.01 -0.01 -0.02 0.06 0.11 0.13 -0.03 0.11 0.09 -0.03 0.18 -0.16 -0.00 -0.15 0.16 -0.07 0.11 0.03 -0.04 0.00 0.05 0.00 0.17 0.05 0.06 -0.16 0.04 0.06 -0.15 -0.17 -0.08 0.00 -0.12 -0.05 -0.04 0.07 0.02 0.29 0.12 0.16 0.26 0.03 -0.02 0.19 0.04 -0.03 -0.21 0.01 0.04 -0.14 0.04 -0.11 -0.16 -0.06 -0.16 0.05 -0.16 -0.14 -0.10 -0.03 -0.11 -0.07 0.05 0.08 -0.14 -0.02 -0.04 -0.08 -0.01 -0.06 -0.10 -0.05 0.04 -0.15 -0.06 0.19 0.11 -0.11 -0.26 -0.05 0.02 -0.01 0.08 0.04 -0.01 0.02 0.06 0.00 0.06 -0.13 0.30 0.18 -0.12 0.27 0.15 0.05 -0.01 0.03 -0.08 0.19 0.18 -0.03 -0.10 -0.05 -0.11 0.00 0.15 0.08 0.01 -0.08 0.14 0.05 -0.11 0.05 0.00 -0.03 0.11 -0.04 -0.03 -0.10 0.08 -0.16 0.01 -0.20 -0.12 -0.08 0.06 -0.14 0.14 -0.07 -0.01 0.10 -0.10 -0.06 0.03 -0.01 -0.09 -0.02 -0.16 0.20 -0.10 -0.17 -0.04 0.00 -0.13 0.21 0.05 -0.02 -0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.02 -0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 -0.00 0.02 -0.02 -0.25 -0.54 -0.36 0.02 0.01 -0.00 0.01 0.01 0.00 -0.14 0.18 0.68 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.00 -0.02 -0.01 0.02 -0.07 0.27 0.11 -0.07 0.23 0.12 -0.05 0.31 0.08 -0.06 -0.01 -0.03 0.21 -0.03 0.02 0.04 0.07 -0.02 0.04 -0.02 0.02 0.05 0.00 0.05 -0.05 0.00 -0.02 -0.08 -0.02 -0.03 0.06 -0.02 0.02 -0.03 -0.00 -0.01 0.10 0.04 0.04 0.19 -0.00 0.05 0.00 -0.00 -0.04 0.02 0.00 -0.03 -0.01 -0.00 0.00 0.04 -0.01 -0.01 -0.03 -0.22 -0.15 0.01 -0.67 -0.07 -0.00 -0.14 -0.05 -0.01 -0.02 0.00 -0.06 0.08 0.09 -0.11 -0.13 0.03 0.02 -0.02 0.01 0.02 -0.02 0.01 0.02 -0.03 0.01 -0.01 -0.01 -0.03 -0.08 0.03 -0.07 -0.08 -0.04 -0.08 -0.11 -0.01 -0.04 0.15 0.14 0.04 0.21 0.11 -0.04 -0.01 0.03 -0.01 -0.12 0.07 -0.07 -0.15 0.13 -0.10 0.12 0.09 -0.01 0.12 0.05 -0.02 -0.11 0.05 -0.15 0.08 0.04 -0.04 0.13 -0.18 -0.05 0.40 -0.42 -0.39 -0.02 0.02 0.18 -0.04 -0.01 0.25 -0.03 -0.00 0.01 -0.03 -0.01 0.02 -0.00 -0.00 -0.04 -0.03 0.03 -0.04 0.02 -0.02 -0.03 -0.05 0.00 0.06 -0.08 0.00 0.05 -0.07 0.01 0.05 0.03 -0.03 0.01 0.02 -0.04 -0.05 0.02 -0.04 0.03 0.00 -0.01 0.13 0.17 0.01 0.23 0.18 -0.00 0.24 0.16 0.15 0.12 0.06 0.05 0.03 -0.11 0.17 -0.07 0.02 0.08 0.11 -0.07 0.04 -0.04 -0.10 0.06 -0.08 0.04 0.04 0.02 0.05 0.03 0.01 -0.07 0.03 -0.09 0.02 0.04 0.01 -0.19 -0.13 -0.08 -0.33 -0.15 -0.36 0.01 -0.01 0.09 -0.03 -0.03 0.11 -0.01 0.01 0.09 0.11 0.07 0.01 0.01 -0.04 -0.06 0.02 -0.28 -0.02 0.04 -0.02 -0.00 0.08 -0.00 -0.21 0.16 0.03 -0.14 0.01 -0.05 -0.21 -0.04 0.05 -0.03 -0.08 0.06 -0.06 -0.04 0.07 -0.10 0.02 -0.01 0.08 0.00 0.02 0.04 0.01 0.02 0.01 -0.01 0.02 0.03 0.01 -0.02 0.05 -0.01 -0.02 -0.01 -0.16 -0.15 -0.13 -0.02 0.01 -0.01 -0.02 -0.00 -0.02 0.01 -0.01 0.06 0.04 -0.04 0.02 -0.03 0.01 -0.01 -0.03 0.04 0.08 -0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.15 -0.12 -0.12 -0.22 -0.16 -0.09 0.02 -0.00 -0.06 0.07 0.05 -0.07 0.00 -0.03 -0.13 0.19 0.03 0.13 0.12 0.01 0.06 0.68 -0.00 0.35 -0.07 0.10 -0.05 -0.13 0.13 -0.06 -0.03 0.16 -0.07 0.01 0.00 0.01 0.12 0.06 0.00 0.13 0.06 -0.03 0.09 0.06 0.01 0.07 0.01 -0.01 -0.39 -0.32 -0.04 -0.12 -0.11 0.01 -0.04 0.02 -0.03 -0.08 0.06 -0.08 0.05 -0.01 -0.05 0.06 0.00 -0.04 -0.03 0.01 -0.07 0.06 -0.05 -0.07 -0.05 0.03 -0.07 -0.24 0.29 0.45 0.04 -0.07 0.06 0.07 0.00 -0.07 -0.10 -0.05 0.00 -0.11 -0.01 -0.02 0.02 0.02 -0.08 0.03 -0.00 -0.08 0.02 0.02 -0.10 -0.09 0.10 0.09 -0.02 0.04 0.08 -0.17 0.18 0.01 0.08 -0.11 0.06 0.11 -0.12 0.07 0.08 -0.13 0.10 0.03 -0.05 0.09 -0.10 -0.04 0.01 -0.10 0.04 -0.06 -0.09 0.01 -0.04 0.05 -0.02 0.08 -0.08 -0.48 -0.04 -0.02 0.07 0.24 -0.03 0.02 -0.02 -0.08 0.03 -0.09 0.05 -0.04 0.06 0.10 -0.06 0.00 -0.06 0.01 -0.08 -0.02 0.01 0.06 0.09 0.06 -0.03 0.06 0.26 0.55 0.02 -0.06 0.05 0.07 0.04 -0.10 -0.02 0.03 0.13 0.10 0.01 0.09 0.04 0.05 -0.10 0.00 0.12 -0.11 0.04 0.06 -0.10 0.02 -0.11 -0.08 -0.01 -0.05 -0.05 -0.02 -0.18 -0.06 -0.06 0.08 -0.04 -0.04 0.08 -0.01 -0.07 0.08 -0.07 0.03 -0.01 0.08 0.02 0.01 0.03 0.04 0.03 -0.08 -0.04 -0.01 0.05 -0.06 0.06 0.01 -0.24 -0.53 -0.10 0.16 0.07 -0.24 -0.01 0.01 -0.00 -0.10 0.04 -0.13 -0.05 0.05 -0.03 -0.09 0.06 -0.00 -0.04 -0.01 -0.12 -0.04 0.01 -0.03 0.03 -0.03 -0.11 0.01 0.16 0.46 -0.04 0.02 0.10 0.00 0.10 -0.02 0.11 0.03 -0.11 0.02 0.00 -0.06 -0.06 -0.09 0.15 -0.08 -0.13 0.16 -0.05 -0.09 0.19 0.03 -0.02 0.00 0.04 0.01 0.04 0.10 -0.06 0.06 -0.01 0.03 -0.04 0.00 0.03 -0.00 -0.02 0.03 -0.04 -0.05 0.04 0.13 0.02 -0.01 0.03 0.02 0.00 0.02 0.03 0.01 0.01 -0.07 0.05 0.02 0.23 -0.49 -0.16 -0.12 -0.09 0.13 0.17 -0.08 0.11 0.05 -0.21 -0.05 0.02 -0.06 -0.00 0.01 -0.10 -0.02 -0.10 -0.07 -0.09 0.00 -0.07 -0.01 0.00 -0.11 -0.10 0.14 -0.11 0.09 -0.19 0.24 -0.01 -0.24 0.26 -0.04 -0.06 -0.02 0.05 -0.02 0.01 0.01 0.05 0.04 -0.07 0.05 0.14 -0.09 0.03 0.05 -0.12 -0.01 0.04 -0.01 0.01 0.02 -0.02 -0.06 0.07 -0.04 0.02 -0.03 0.02 0.03 -0.02 0.09 0.02 -0.03 0.02 -0.17 0.31 -0.01 -0.13 -0.09 0.10 -0.14 -0.09 0.15 -0.10 -0.05 0.06 0.04 0.01 -0.02 0.63 -0.21 -0.07 0.02 0.04 -0.07 -0.00 0.01 0.01 -0.10 0.01 -0.14 0.02 0.00 -0.05 0.01 0.00 -0.03 -0.08 -0.00 -0.13 0.04 -0.03 -0.06 0.03 0.04 0.03 -0.18 0.13 0.01 0.02 -0.04 0.02 0.02 0.02 -0.09 -0.02 -0.03 -0.06 0.04 0.00 -0.10 -0.04 -0.02 0.01 -0.05 0.14 -0.01 -0.05 -0.06 -0.03 0.08 0.16 -0.07 0.04 0.12 -0.17 -0.16 0.27 -0.24 0.03 -0.06 0.06 -0.08 -0.01 -0.01 0.10 0.01 0.05 0.01 -0.00 0.08 0.04 0.04 -0.07 0.02 -0.07 0.09 0.08 0.01 -0.04 -0.01 -0.03 0.03 0.58 -0.11 -0.08 -0.05 -0.11 0.03 0.02 0.02 0.03 -0.22 -0.06 -0.31 -0.02 -0.00 0.02 -0.01 0.01 0.02 -0.29 0.00 -0.33 -0.02 -0.01 0.03 -0.04 -0.00 0.02 -0.35 0.11 -0.12 0.02 -0.03 0.02 -0.00 0.03 -0.09 0.02 0.02 0.01 -0.06 0.02 0.04 -0.00 0.01 0.00 0.00 -0.10 0.02 0.00 0.04 0.03 -0.04 -0.05 0.02 -0.05 -0.04 0.03 0.17 -0.08 0.13 0.01 0.01 -0.03 0.05 -0.01 0.01 -0.02 -0.02 -0.03 0.02 0.05 0.09 0.03 0.01 -0.03 0.02 -0.01 -0.00 0.03 -0.01 -0.01 -0.02 -0.01 -0.00 0.06 0.00 -0.01 0.38 0.63 -0.21 0.01 0.00 0.01 -0.06 -0.02 -0.08 -0.03 0.01 -0.01 -0.01 0.03 -0.03 -0.08 -0.00 -0.09 -0.04 0.03 -0.01 -0.01 -0.00 0.00 -0.05 0.01 -0.03 -0.01 -0.01 -0.00 -0.02 -0.00 -0.02 -0.05 -0.07 0.02 0.21 -0.20 -0.01 0.03 0.02 0.00 0.03 0.02 0.00 0.07 -0.08 0.01 0.04 -0.02 0.06 -0.02 -0.00 0.05 -0.46 0.01 -0.18 -0.02 0.03 -0.02 -0.03 0.03 -0.03 0.00 0.04 0.07 -0.01 0.01 0.01 0.01 0.01 -0.03 -0.00 -0.07 0.07 0.03 0.00 -0.02 -0.00 0.05 0.02 0.41 -0.17 -0.08 0.05 0.07 -0.04 -0.04 -0.03 -0.06 0.25 0.13 0.35 0.01 0.02 -0.00 0.00 0.01 -0.00 0.44 -0.02 0.43 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.37 0.18 0.00 -0.04 0.01 0.03 0.02 0.05 -0.01 -0.00 -0.00 0.01 -0.01 -0.02 0.02 0.02 0.00 0.01 0.03 -0.04 0.01 0.03 -0.00 0.02 -0.01 -0.01 0.01 -0.03 -0.01 -0.00 0.07 -0.02 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.05 -0.03 0.00 0.03 0.05 -0.01 0.05 -0.07 0.00 -0.06 -0.07 0.11 0.03 -0.01 0.05 -0.04 0.12 0.02 -0.14 -0.15 0.25 -0.00 -0.00 -0.00 0.05 -0.03 0.06 0.06 -0.05 0.07 0.08 -0.15 0.01 -0.02 0.01 0.03 0.01 0.01 0.08 0.02 -0.03 -0.00 -0.33 0.13 -0.04 0.00 0.02 0.00 0.03 0.03 0.00 0.03 0.03 -0.06 0.13 -0.01 -0.08 -0.11 -0.04 -0.02 -0.21 0.48 -0.10 -0.17 -0.01 -0.10 0.04 -0.02 0.04 -0.02 0.06 0.10 -0.48 -0.07 -0.15 -0.01 0.02 -0.03 -0.03 0.02 -0.09 0.02 0.04 0.04 0.02 0.02 -0.02 -0.00 0.03 -0.01 0.01 -0.08 -0.01 -0.07 0.00 0.02 0.07 0.05 -0.10 -0.18 0.23 0.06 0.15 0.17 -0.14 0.02 -0.00 0.02 -0.03 -0.03 -0.05 0.07 -0.01 -0.16 0.05 -0.02 -0.16 -0.07 -0.00 -0.07 0.06 -0.04 -0.21 0.06 -0.03 0.01 -0.44 0.21 -0.02 -0.01 0.01 -0.01 0.02 0.01 -0.00 0.02 -0.00 0.02 0.00 -0.02 0.04 -0.03 -0.01 -0.02 -0.18 0.25 -0.05 0.01 -0.04 0.02 0.00 -0.05 -0.02 0.01 -0.02 0.02 0.37 -0.14 0.19 -0.10 0.02 0.19 -0.14 0.06 0.26 -0.10 0.04 0.03 -0.01 -0.00 -0.02 0.05 0.02 -0.02 0.03 0.13 -0.00 0.12 -0.05 0.05 0.08 0.02 -0.05 0.36 -0.37 -0.09 -0.03 -0.04 0.07 -0.01 -0.01 -0.01 0.02 0.05 0.02 0.05 0.01 -0.06 0.05 -0.02 -0.07 0.11 -0.01 0.07 0.04 0.03 -0.08 -0.12 0.07 0.01 0.62 -0.29 0.02 0.02 -0.03 -0.00 -0.05 -0.03 -0.03 0.01 0.01 -0.01 0.03 -0.01 -0.01 -0.04 -0.02 -0.00 -0.13 0.24 -0.04 -0.05 -0.00 -0.01 0.02 -0.05 0.02 0.02 -0.02 0.06 -0.07 -0.08 0.00 -0.05 0.03 0.08 -0.09 0.03 0.02 -0.04 0.04 0.04 -0.00 -0.01 0.05 -0.01 -0.00 -0.02 -0.01 -0.00 0.01 0.02 -0.05 0.02 -0.09 0.03 -0.07 -0.03 0.04 0.01 -0.38 -0.41 0.43 -0.01 0.00 0.00 -0.09 0.08 -0.11 -0.10 0.07 -0.10 -0.13 0.10 -0.10 0.07 -0.02 -0.03 -0.07 0.06 -0.12 0.02 -0.02 -0.01 -0.12 0.05 -0.01 0.01 0.00 0.01 0.03 0.00 0.01 -0.04 0.02 0.01 -0.01 0.04 -0.02 0.16 -0.08 0.06 0.27 0.16 -0.00 0.03 0.02 -0.11 0.06 -0.04 0.03 0.00 -0.01 0.02 -0.37 -0.01 -0.17 -0.03 0.03 0.03 -0.06 0.04 0.00 -0.01 0.04 0.08 -0.03 -0.04 0.04 0.01 0.02 0.01 0.01 -0.00 -0.00 -0.02 -0.10 0.12 -0.02 0.06 0.01 -0.05 0.04 0.02 0.12 0.15 -0.10 0.00 -0.02 0.03 -0.22 0.20 -0.29 -0.02 0.06 0.05 -0.01 -0.02 -0.04 0.28 -0.08 -0.00 -0.03 0.09 0.06 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.05 -0.03 -0.03 -0.03 -0.02 -0.03 0.00 -0.01 0.03 0.03 0.02 0.00 0.04 -0.08 -0.01 -0.09 0.62 -0.12 0.00 -0.09 -0.10 -0.04 0.03 -0.03 -0.01 0.06 0.04 0.26 -0.08 0.15 0.05 -0.02 -0.02 -0.00 -0.04 -0.23 0.04 -0.02 -0.04 -0.11 -0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.06 0.07 -0.10 -0.07 0.05 0.08 -0.08 -0.03 0.07 0.10 -0.05 -0.02 0.03 -0.05 0.27 -0.25 0.35 -0.09 -0.01 0.01 -0.07 -0.01 -0.06 -0.37 0.10 -0.02 -0.13 -0.06 0.00 -0.01 -0.01 -0.01 0.06 -0.04 -0.01 0.09 0.04 0.04 0.09 0.03 0.05 -0.00 -0.01 0.02 0.03 0.00 -0.00 0.03 -0.05 -0.01 -0.06 0.44 -0.09 -0.01 -0.06 -0.08 -0.02 0.02 -0.02 0.02 0.03 0.02 0.15 -0.03 0.08 0.00 -0.02 -0.02 0.20 -0.05 0.36 -0.07 -0.09 -0.01 0.16 0.08 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.01 -0.07 -0.05 0.03 0.01 0.00 -0.01 0.01 0.03 0.00 -0.04 -0.02 0.01 -0.30 0.32 -0.36 -0.02 -0.06 0.01 -0.03 -0.05 0.01 0.45 -0.09 0.10 -0.05 -0.11 0.01 0.00 -0.02 -0.01 0.03 -0.04 -0.03 0.10 0.08 -0.01 0.06 0.06 0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.00 -0.02 0.02 -0.01 -0.01 -0.03 -0.00 -0.02 0.02 -0.00 0.01 0.01 0.00 0.03 -0.01 -0.01 -0.02 0.04 -0.03 -0.03 -0.01 -0.02 0.25 -0.04 0.53 -0.12 -0.10 -0.00 -0.03 -0.02 0.12 -0.01 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.13 0.14 0.05 -0.03 0.05 0.02 -0.04 -0.05 0.03 0.03 -0.01 0.02 0.05 -0.08 0.04 0.09 0.11 0.02 0.09 0.08 0.02 -0.09 0.00 -0.05 0.02 -0.03 -0.03 -0.01 0.02 0.02 -0.01 0.02 -0.00 -0.12 -0.09 -0.03 -0.06 -0.06 -0.06 -0.00 0.00 -0.01 0.00 0.02 -0.02 0.01 -0.02 0.01 0.01 0.00 0.01 0.01 -0.03 0.01 0.03 0.01 0.01 0.05 -0.01 -0.00 -0.07 0.04 -0.06 -0.04 -0.01 -0.07 0.47 -0.10 0.70 -0.23 -0.21 -0.04 -0.06 -0.06 -0.08 0.00 -0.01 -0.00 0.00 -0.03 -0.00 -0.01 -0.07 0.05 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.02 0.27 0.61 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.03 0.03 0.06 -0.01 0.00 -0.00 0.05 -0.04 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.40 -0.39 0.01 -0.01 0.00 0.02 0.22 -0.11 0.00 -0.10 0.01 -0.13 -0.03 0.04 -0.02 -0.07 0.13 0.07 0.18 -0.16 0.19 0.00 -0.01 0.00 -0.04 0.02 0.06 0.03 0.02 -0.08 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.03 0.13 0.08 0.14 0.22 -0.19 -0.00 -0.00 -0.01 -0.02 0.01 0.00 -0.01 0.10 0.23 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.05 -0.00 0.00 0.00 -0.03 0.07 0.01 0.01 -0.01 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.03 0.04 -0.28 0.13 0.01 -0.02 0.00 -0.25 0.11 0.02 0.02 0.14 0.13 -0.02 -0.02 0.02 0.07 -0.35 -0.31 0.19 0.47 -0.19 -0.00 0.01 -0.00 0.11 -0.07 -0.13 -0.08 -0.08 0.10 -0.00 -0.00 0.00 0.01 0.01 0.01 0.08 -0.22 -0.20 -0.32 0.05 -0.01 0.00 -0.04 -0.07 0.05 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.04 0.13 0.02 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.04 -0.01 0.01 -0.00 -0.00 0.00 0.05 0.05 -0.06 -0.01 0.01 0.01 0.16 -0.04 -0.01 -0.03 -0.08 -0.09 0.01 0.01 -0.00 0.12 0.00 0.06 0.01 -0.01 0.01 -0.02 0.04 0.04 0.43 -0.28 -0.41 -0.39 -0.34 -0.03 -0.00 0.01 0.03 -0.03 -0.02 -0.02 -0.15 0.46 0.32 0.57 -0.27 0.18 -0.01 -0.01 -0.04 -0.06 0.03 0.01 0.01 -0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 0.02 0.06 0.01 0.02 -0.02 -0.01 -0.06 0.03 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.02 -0.01 0.01 -0.00 -0.00 -0.04 0.01 -0.02 0.04 0.01 0.02 0.02 -0.01 -0.04 0.10 0.06 -0.03 -0.12 0.06 -0.01 0.02 0.02 0.21 -0.14 -0.18 -0.19 -0.17 -0.05 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.02 0.11 0.05 0.09 -0.06 0.06 0.01 -0.00 -0.02 -0.01 0.00 0.00 0.05 0.02 -0.10 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.03 0.05 0.10 -0.00 -0.00 -0.00 0.06 -0.04 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 0.02 0.05 0.16 -0.09 -0.05 0.00 0.02 0.61 0.08 -0.09 -0.19 -0.27 -0.41 -0.02 -0.03 0.02 0.10 -0.24 -0.15 0.13 0.30 -0.12 -0.00 0.00 -0.01 -0.07 0.05 0.04 0.06 0.06 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 0.07 -0.09 -0.01 -0.08 0.09 0.04 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.06 -0.01 0.07 -0.00 0.01 0.00 0.03 0.06 -0.00 0.02 0.00 0.05 -0.01 0.02 0.00 0.01 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.02 -0.00 -0.44 0.14 -0.50 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 0.01 0.01 0.01 -0.09 0.42 0.55 -0.00 -0.04 0.02 0.01 0.55 -0.44 0.06 0.35 -0.35 0.00 0.00 0.00 0.11 0.01 0.00 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.02 0.02 -0.12 0.03 -0.04 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.15 0.16 -0.18 -0.00 -0.01 0.01 -0.01 0.07 -0.00 -0.03 0.02 -0.02 -0.02 0.01 0.00 0.26 0.02 0.20 -0.03 -0.12 0.07 0.00 -0.00 -0.00 -0.03 0.02 0.01 0.02 0.02 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.00 -0.04 -0.20 0.34 0.16 0.48 -0.47 -0.01 0.01 -0.03 -0.06 -0.00 -0.00 0.02 -0.00 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.02 0.09 -0.00 0.00 -0.00 0.09 -0.06 0.02 0.00 0.01 -0.01 0.06 -0.01 0.02 0.00 -0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 0.01 -0.04 0.01 0.02 -0.01 -0.02 0.01 0.13 0.15 -0.04 -0.11 0.04 -0.12 0.02 0.01 0.01 -0.36 0.13 -0.10 -0.07 -0.16 0.08 0.00 0.00 0.01 0.02 -0.02 -0.01 -0.06 -0.04 -0.22 -0.01 -0.01 0.02 0.01 -0.00 0.01 0.03 0.15 -0.21 -0.06 -0.06 0.06 -0.17 0.24 0.03 0.01 0.06 0.02 0.03 0.00 -0.08 0.00 0.00 -0.00 0.03 -0.02 0.03 0.01 -0.00 -0.01 -0.14 -0.15 0.09 -0.04 0.01 -0.02 0.10 -0.14 0.00 -0.01 -0.01 0.02 0.02 -0.05 -0.06 -0.01 -0.01 0.01 0.40 0.30 -0.33 0.01 0.01 0.00 -0.23 -0.22 0.25 0.00 -0.01 -0.00 0.10 0.01 -0.02 -0.11 0.19 -0.07 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.07 0.02 -0.04 0.00 0.01 0.01 -0.02 0.01 -0.03 -0.06 -0.02 -0.26 -0.15 -0.15 0.12 -0.01 0.01 -0.01 -0.03 -0.20 0.25 0.06 0.06 -0.06 -0.11 0.16 0.12 -0.07 0.05 0.02 -0.02 0.01 0.07 0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.02 -0.14 -0.13 -0.01 0.00 -0.01 -0.14 0.01 -0.04 -0.01 -0.00 0.00 0.10 -0.06 -0.03 -0.01 -0.01 0.01 0.38 0.29 -0.32 -0.01 -0.02 -0.00 0.31 0.32 -0.36 0.00 0.01 0.01 -0.09 -0.06 0.03 0.05 -0.05 0.05 -0.01 -0.00 0.00 0.12 -0.04 0.05 0.08 0.01 0.03 0.00 0.00 -0.00 0.02 -0.01 -0.03 0.03 0.00 0.18 -0.05 -0.07 0.02 -0.01 0.01 -0.01 -0.00 -0.12 0.07 -0.02 -0.08 0.08 -0.07 0.08 -0.25 0.00 -0.03 -0.01 0.03 0.04 -0.02 0.01 0.01 -0.01 0.05 -0.03 0.05 0.00 0.01 0.00 -0.19 -0.15 0.17 -0.07 0.02 -0.03 0.27 -0.02 0.07 0.00 0.01 -0.01 -0.01 0.02 0.03 0.02 0.01 -0.01 -0.17 -0.16 0.20 -0.01 -0.02 0.01 0.17 0.20 -0.22 0.02 -0.01 -0.00 -0.10 -0.02 0.01 -0.13 0.42 0.01 -0.01 -0.01 0.01 0.17 -0.08 0.04 0.02 0.09 -0.03 -0.00 -0.00 -0.00 -0.06 0.04 0.06 -0.01 0.01 -0.20 -0.27 -0.22 0.27 0.00 -0.01 0.00 -0.00 0.01 0.00 0.01 0.08 -0.08 -0.07 0.10 -0.14 0.01 -0.01 -0.00 0.01 -0.01 -0.05 0.01 0.01 -0.01 0.05 -0.03 0.05 0.02 -0.01 0.01 -0.01 -0.25 -0.15 -0.06 0.02 -0.03 -0.08 0.28 0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.02 -0.06 0.10 0.01 0.01 0.00 -0.13 -0.13 0.15 -0.01 0.01 0.01 0.14 -0.01 -0.01 -0.05 -0.00 -0.07 0.00 0.01 -0.02 -0.07 0.09 0.03 0.02 -0.13 0.07 -0.02 -0.01 -0.02 0.09 -0.04 0.04 0.12 0.04 0.63 -0.27 -0.25 0.25 -0.01 0.00 -0.00 -0.01 -0.09 0.05 -0.00 -0.01 0.00 0.06 -0.07 0.01 -0.02 0.01 0.00 0.06 0.04 -0.10 -0.01 -0.01 0.01 -0.05 0.03 -0.05 0.01 0.00 -0.01 -0.02 0.05 0.07 0.06 -0.02 0.03 0.01 0.03 -0.01 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.02 0.01 0.06 -0.11 0.01 -0.02 0.01 -0.05 -0.02 0.04 0.00 -0.03 0.01 0.10 0.00 -0.01 -0.31 0.65 -0.11 -0.00 0.00 -0.01 0.16 0.01 0.10 0.01 -0.05 0.02 -0.01 0.00 -0.01 0.04 -0.02 -0.01 0.05 0.02 0.32 0.30 0.27 -0.26 -0.02 0.00 -0.02 -0.05 -0.18 0.28 0.10 0.09 -0.11 0.01 -0.01 0.05 -0.03 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.11 0.07 -0.01 0.00 -0.01 0.02 -0.10 -0.00 0.00 0.00 -0.01 0.03 -0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.18 -0.22 0.22 -0.01 0.00 -0.00 0.02 0.05 -0.02 0.06 -0.17 0.01 -0.02 0.01 -0.02 0.69 -0.06 0.37 -0.09 -0.06 -0.01 0.01 0.00 0.00 -0.05 0.03 -0.01 -0.01 0.00 -0.07 -0.07 -0.07 0.05 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.02 0.02 0.06 -0.00 0.50 0.01 -0.01 -0.00 0.02 0.02 -0.03 0.00 0.00 -0.00 0.03 -0.02 0.03 0.01 -0.00 -0.00 0.26 0.23 -0.18 -0.03 0.01 -0.02 -0.46 -0.27 -0.16 0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 0.01 -0.03 -0.06 -0.10 0.14 0.00 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.02 0.01 0.08 -0.02 -0.00 -0.15 0.28 -0.05 0.00 -0.00 0.00 -0.03 -0.00 -0.02 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.10 -0.04 -0.03 -0.07 -0.22 -0.18 0.19 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.01 -0.02 0.02 0.09 -0.13 0.02 0.00 0.01 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.02 -0.01 0.02 -0.01 -0.02 -0.02 -0.00 0.57 0.47 -0.02 0.01 -0.01 0.27 -0.22 0.05 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.16 0.08 -0.04 -0.00 -0.00 -0.00 0.03 0.03 -0.03 0.01 -0.01 -0.02 -0.12 0.07 -0.01 0.07 -0.04 0.07 0.00 -0.00 -0.01 -0.11 0.03 -0.04 0.04 -0.02 0.02 -0.02 0.01 -0.01 0.08 -0.05 -0.07 0.04 0.02 0.37 -0.15 -0.17 0.09 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.23 -0.36 -0.22 -0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.03 0.01 0.26 0.29 -0.15 -0.02 0.00 -0.01 -0.05 0.59 0.07 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.01 0.23 0.14 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.04 -0.01 -0.00 -0.06 0.12 -0.02 -0.00 -0.00 0.00 0.03 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.00 -0.07 0.04 0.14 -0.00 0.00 -0.25 -0.13 -0.17 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.37 0.53 0.28 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.06 -0.03 -0.02 0.29 0.27 0.00 -0.00 0.01 -0.07 0.53 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.11 -0.08 0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.01 0.02 -0.00 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.03 0.02 0.07 -0.00 -0.01 -0.08 0.07 0.11 -0.00 0.02 -0.01 -0.01 -0.05 0.13 0.15 -0.21 0.01 -0.00 0.01 -0.02 0.04 0.30 0.55 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.12 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.09 0.03 0.07 0.04 0.01 0.01 -0.03 -0.04 -0.04 0.17 0.10 0.59 -0.01 -0.01 -0.01 0.13 -0.04 0.10 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.02 -0.01 -0.04 -0.00 -0.01 -0.00 -0.02 0.09 0.09 0.03 0.09 -0.04 -0.01 -0.00 0.00 0.04 -0.02 -0.01 0.04 0.04 -0.02 0.00 0.15 0.11 0.01 -0.01 -0.01 -0.03 0.09 0.10 -0.12 0.03 -0.03 -0.01 0.01 0.01 -0.06 -0.10 0.00 0.04 0.17 0.21 -0.01 0.01 0.00 0.01 -0.13 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.03 0.11 -0.03 -0.07 0.02 -0.01 0.01 0.01 0.01 0.01 -0.03 -0.02 -0.11 0.00 0.00 0.00 -0.05 0.01 -0.04 0.01 -0.02 -0.01 -0.26 0.18 -0.00 -0.01 -0.00 -0.00 0.09 0.03 -0.02 0.05 0.03 0.11 0.00 -0.05 -0.01 -0.13 0.42 0.42 0.14 0.41 -0.20 -0.02 -0.00 0.01 0.17 -0.10 -0.04 0.15 0.17 -0.07 -0.00 -0.05 -0.04 -0.01 0.00 0.00 0.02 -0.06 -0.07 0.09 0.00 -0.01 0.00 -0.02 0.03 -0.07 -0.14 0.00 0.01 0.04 0.06 0.03 -0.05 -0.02 -0.02 0.65 -0.05 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.52 0.17 0.35 0.04 0.01 0.01 0.01 0.01 0.01 -0.04 -0.02 -0.15 -0.01 -0.00 -0.01 0.12 -0.02 0.09 0.00 -0.01 -0.00 -0.06 0.05 -0.00 -0.01 -0.00 -0.00 0.05 0.02 -0.01 0.03 0.01 0.06 0.00 -0.01 -0.00 -0.02 0.07 0.07 0.02 0.06 -0.03 -0.01 -0.00 0.00 0.05 -0.03 -0.01 0.05 0.05 -0.02 0.01 0.10 0.08 -0.03 0.02 0.02 0.08 -0.26 -0.29 0.37 -0.02 -0.00 -0.02 0.01 -0.03 0.09 0.16 -0.00 0.03 0.17 0.23 -0.00 0.01 0.00 0.00 -0.08 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.03 0.06 -0.02 -0.04 0.02 -0.02 0.01 -0.01 -0.01 -0.01 0.05 0.03 0.17 -0.00 -0.00 -0.00 0.02 -0.01 0.02 0.01 -0.02 -0.02 -0.25 0.21 -0.02 -0.03 -0.01 -0.02 0.35 0.14 -0.09 0.20 0.10 0.44 0.00 0.01 0.00 0.02 -0.09 -0.09 -0.04 -0.10 0.04 0.00 0.00 -0.00 -0.04 0.02 0.01 -0.03 -0.03 0.02 0.00 0.04 0.02 -0.03 0.01 0.02 0.08 -0.26 -0.29 0.39 -0.01 -0.01 0.00 -0.02 0.11 0.03 0.04 -0.00 -0.04 -0.19 -0.24 -0.01 0.01 0.00 0.00 -0.09 0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.06 0.08 -0.02 -0.05 0.10 0.03 0.03 -0.00 -0.00 -0.00 0.01 0.01 0.04 -0.01 -0.01 -0.01 0.12 -0.03 0.10 -0.01 0.03 0.01 0.30 -0.22 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 -0.03 -0.02 -0.07 -0.00 -0.01 -0.00 -0.02 0.09 0.11 0.04 0.11 -0.05 -0.03 -0.01 0.01 0.30 -0.17 -0.06 0.28 0.31 -0.13 -0.00 0.12 0.10 0.02 -0.01 -0.01 -0.06 0.18 0.20 -0.27 0.00 0.00 -0.04 0.04 -0.06 -0.02 -0.02 0.00 -0.06 -0.21 -0.24 0.00 -0.00 -0.00 -0.00 0.04 -0.00 -0.00 -0.00 0.01 0.04 0.02 -0.05 -0.04 0.01 0.02 0.01 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.01 0.00 0.01 -0.10 0.02 -0.07 -0.02 0.02 0.01 0.34 -0.21 -0.02 -0.04 -0.02 -0.02 0.40 0.14 -0.10 0.22 0.15 0.51 -0.00 0.00 0.00 0.02 -0.03 -0.03 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.09 -0.05 -0.02 0.08 0.09 -0.04 0.00 -0.09 -0.07 0.02 -0.01 -0.01 -0.04 0.15 0.16 -0.23 -0.01 0.02 0.00 -0.03 0.12 -0.05 -0.10 0.00 0.03 0.13 0.16 -0.00 0.00 0.00 0.00 -0.07 0.01 -0.01 0.00 -0.01 0.02 -0.03 -0.07 0.06 -0.02 -0.04 0.13 0.03 0.04 0.01 0.01 0.01 -0.03 -0.02 -0.10 -0.01 -0.01 -0.02 0.17 -0.04 0.14 0.01 -0.02 -0.01 -0.20 0.16 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.03 0.01 0.11 -0.29 -0.27 -0.11 -0.27 0.12 -0.04 -0.01 0.01 0.31 -0.18 -0.06 0.29 0.34 -0.12 -0.00 0.17 0.14 0.00 -0.00 -0.00 -0.02 0.05 0.06 -0.07 0.01 -0.01 0.04 -0.09 0.10 -0.06 -0.14 -0.00 -0.01 -0.05 -0.06 -0.01 0.01 0.00 0.01 -0.14 0.01 -0.00 0.01 -0.01 -0.05 -0.07 -0.02 0.12 -0.04 -0.07 0.11 0.04 0.02 0.01 0.01 0.01 -0.04 -0.02 -0.14 -0.03 -0.02 -0.04 0.44 -0.08 0.33 -0.00 0.01 0.00 0.08 -0.05 -0.00 -0.01 -0.00 -0.01 0.09 0.03 -0.02 0.05 0.03 0.12 0.00 -0.01 -0.00 -0.04 0.09 0.08 0.04 0.08 -0.04 0.02 0.01 -0.01 -0.22 0.13 0.05 -0.20 -0.23 0.10 -0.00 0.44 0.34 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.11 -0.15 0.65 0.00 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.03 0.01 -0.03 -0.04 -0.17 -0.19 -0.02 0.00 0.01 0.56 0.17 0.13 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.16 0.02 -0.11 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.08 0.05 0.04 -0.06 -0.08 0.05 -0.04 -0.19 -0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.34 0.25 -0.22 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.03 0.48 0.27 -0.47 0.00 -0.00 0.00 0.38 -0.22 0.14 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.02 0.02 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.04 0.02 -0.06 0.02 -0.08 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 0.03 0.00 -0.05 -0.05 0.06 0.03 0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.77 0.59 -0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.08 -0.04 0.02 0.10 -0.04 0.01 0.00 -0.00 0.00 0.08 -0.00 -0.14 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.04 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.00 0.06 0.00 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.12 0.07 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.08 0.27 -0.17 0.18 0.00 -0.00 0.00 -0.23 -0.09 0.88 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 0.04 0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.01 0.01 -0.06 0.04 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.15 -0.10 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.03 -0.01 0.68 -0.37 0.47 -0.00 0.00 -0.00 0.09 0.06 -0.35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.02 0.00 0.02 0.09 0.03 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.09 0.01 0.02 -0.00 -0.06 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 0.01 0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.05 0.06 0.11 0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.19 -0.07 0.11 -0.02 -0.04 0.03 0.36 0.64 -0.55 -0.03 0.03 0.07 0.01 -0.01 -0.00 -0.00 -0.02 0.00 -0.17 0.17 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.03 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.08 0.04 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.05 -0.07 -0.11 -0.05 -0.02 0.03 -0.00 0.01 0.07 0.78 0.28 -0.45 -0.01 -0.01 0.01 0.09 0.15 -0.13 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.10 0.09 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.02 0.01 -0.07 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.01 -0.08 -0.10 -0.17 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.09 -0.03 0.05 0.00 0.01 -0.01 -0.10 -0.16 0.15 -0.00 0.01 -0.01 0.04 -0.04 -0.01 -0.01 -0.07 0.01 -0.66 0.66 0.08 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 0.02 -0.03 -0.05 0.16 0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.77 -0.40 0.45 0.01 0.00 0.00 -0.15 -0.02 -0.03 0.00 0.02 0.02 -0.03 -0.02 -0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.00 0.02 -0.06 -0.02 -0.22 0.82 0.46 -0.00 -0.00 -0.00 0.04 0.05 0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.13 0.05 -0.09 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 0.02 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.08 0.03 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.09 -0.05 -0.02 -0.03 -0.05 0.36 0.45 0.75 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.12 0.04 -0.07 0.00 0.01 -0.01 -0.06 -0.10 0.09 0.00 0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.02 0.00 -0.13 0.13 0.02 0.01 -0.01 0.01 -0.05 0.00 0.00 0.90 0.13 0.19 -0.04 -0.21 -0.23 -0.00 -0.00 -0.00 0.01 -0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.04 -0.01 0.00 -0.01 -0.00 -0.04 0.13 0.07 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 0.00 0.01 -0.00 -0.05 -0.08 0.08 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.04 -0.05 0.30 0.03 0.04 0.06 0.64 0.70 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 0.03 -0.05 -0.02 0.03 -0.00 -0.00 0.00 0.02 0.03 -0.03 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.08 -0.08 0.69 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.03 0.29 0.61 -0.23 -0.00 0.00 0.00 0.01 -0.04 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.03 -0.04 -0.02 -0.56 -0.03 0.40 0.00 0.00 0.00 -0.00 0.00 -0.00 0.16 0.69 -0.16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.02 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.02 0.04 -0.02 -0.06 0.01 0.43 0.88 -0.18 -0.06 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.37 0.19 -0.10 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.01 -0.03 -0.03 -0.00 -0.01 -0.06 0.12 0.15 0.88 -0.04 -0.02 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.03 -0.04 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.75 -0.38 0.20 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.02 -0.02 0.01 0.04 0.05 -0.00 -0.00 -0.03 0.06 0.07 0.42 -0.04 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.01 -0.08 0.10 0.18 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.20 0.10 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.02 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.00 0.00 -0.00 0.02 -0.03 -0.05 -0.02 -0.05 0.02 -0.33 0.45 0.79 0.00 0.00 -0.00 -0.02 -0.04 0.01 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.10 -0.05 0.70 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 -0.06 -0.30 -0.61 0.19 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.04 0.03 0.59 -0.00 -0.42 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.12 0.66 -0.13 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 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 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 163.10291 1829.10454 4109.07700 4449.71454 1.0 -0.00106 -0.0 0.00106 0.99985 0.0172 -1.0E-5 -0.0172 0.99985 asymmetric 1 0.04735 0.02108 0.01947 0.98668 0.43921 0.40559 606088.6 26.48 46.21 54.31 61.38 65.43 82.21 106.96 118.13 131.73 153.13 211.61 235.35 258.32 276.82 282.89 312.94 316.07 323.02 333.66 368.97 378.84 388.90 395.56 409.65 421.66 424.65 433.31 465.46 470.01 486.07 514.31 581.80 646.37 694.87 709.00 759.34 880.16 923.55 951.68 1049.76 1051.49 1095.12 1125.42 1167.19 1255.26 1318.52 1340.20 1493.50 1941.39 2283.53 2296.59 2299.70 2308.61 2321.36 2333.05 2338.01 2348.08 2463.01 2514.81 3261.07 3868.60 4146.23 4697.13 4741.77 4850.15 4902.99 4989.66 4997.43 5102.85 5213.52 5429.27 5436.46 5492.79 5505.37 5507.98 5513.15 5541.55 5548.07 0.230847 0.254378 0.255322 0.177404 -688.535969 -688.512438 -688.511494 -688.589412 159.625 77.756 163.993 0.000 0.000 0.000 0.889 2.981 41.176 0.889 2.981 31.881 157.847 71.794 90.936 1 0.593 1.986 6.799 2 0.594 1.983 5.694 3 0.594 1.982 5.374 4 0.595 1.980 5.131 5 0.595 1.979 5.005 6 0.596 1.975 4.554 7 0.599 1.966 4.035 8 0.600 1.961 3.840 9 0.602 1.955 3.626 10 0.605 1.944 3.333 11 0.617 1.906 2.710 12 0.623 1.887 2.508 13 0.629 1.867 2.333 14 0.634 1.850 2.205 15 0.636 1.845 2.165 16 0.646 1.814 1.980 17 0.647 1.811 1.962 18 0.649 1.804 1.922 19 0.653 1.792 1.864 20 0.666 1.752 1.686 21 0.670 1.740 1.640 22 0.674 1.728 1.594 23 0.677 1.720 1.565 24 0.683 1.702 1.505 25 0.688 1.687 1.456 26 0.689 1.683 1.444 27 0.693 1.671 1.410 28 0.708 1.628 1.292 29 0.710 1.622 1.276 30 0.718 1.600 1.222 31 0.733 1.560 1.133 32 0.770 1.461 0.947 33 0.808 1.363 0.798 34 0.839 1.288 0.702 35 0.848 1.266 0.676 36 0.883 1.189 0.592 37 0.971 1.007 0.430 0.251116e-81 -81.600125 -187.891231 0.381956e+25 24.582014 56.602178 0.148158e-95 -95.829274 -220.655058 1 0.112538e+02 1.051299 2.420706 2 0.644605e+01 0.809294 1.863468 3 0.548203e+01 0.738942 1.701476 4 0.484875e+01 0.685630 1.578720 5 0.454765e+01 0.657787 1.514610 6 0.361535e+01 0.558151 1.285189 7 0.277254e+01 0.442878 1.019764 8 0.250758e+01 0.399255 0.919319 9 0.224497e+01 0.351211 0.808694 10 0.192585e+01 0.284624 0.655370 11 0.137985e+01 0.139831 0.321972 12 0.123456e+01 0.091512 0.210715 13 0.111888e+01 0.048783 0.112326 14 0.103932e+01 0.016747 0.038562 15 0.101543e+01 0.006648 0.015307 16 0.910378e+00 -0.040778 -0.093896 17 0.900535e+00 -0.045500 -0.104767 18 0.879378e+00 -0.055824 -0.128540 19 0.848582e+00 -0.071306 -0.164188 20 0.758699e+00 -0.119931 -0.276150 21 0.736461e+00 -0.132850 -0.305898 22 0.714891e+00 -0.145760 -0.335626 23 0.701178e+00 -0.154172 -0.354994 24 0.673562e+00 -0.171622 -0.395175 25 0.651427e+00 -0.186134 -0.428589 26 0.646103e+00 -0.189698 -0.436796 27 0.631045e+00 -0.199939 -0.460377 28 0.579851e+00 -0.236683 -0.544984 29 0.573130e+00 -0.241747 -0.556643 30 0.550383e+00 -0.259335 -0.597141 31 0.513621e+00 -0.289357 -0.666269 32 0.439362e+00 -0.357177 -0.822432 33 0.381952e+00 -0.417991 -0.962459 34 0.345412e+00 -0.461663 -1.063018 35 0.335652e+00 -0.474111 -1.091681 36 0.303655e+00 -0.517619 -1.191862 37 0.241138e+00 -0.617735 -1.422387 0.225353e+11 10.352864 23.838350 1 0.117649e+02 1.070588 2.465121 2 0.696541e+01 0.842947 1.940957 3 0.600479e+01 0.778498 1.792557 4 0.537446e+01 0.730335 1.681658 5 0.507505e+01 0.705440 1.624336 6 0.414976e+01 0.618023 1.423051 7 0.331726e+01 0.520780 1.199141 8 0.305695e+01 0.485288 1.117416 9 0.279998e+01 0.447155 1.029612 10 0.248970e+01 0.396148 0.912163 11 0.196764e+01 0.293946 0.676836 12 0.183197e+01 0.262918 0.605391 13 0.172551e+01 0.236919 0.545526 14 0.165333e+01 0.218360 0.502793 15 0.163185e+01 0.212681 0.489715 16 0.153865e+01 0.187139 0.430904 17 0.153003e+01 0.184700 0.425288 18 0.151159e+01 0.179433 0.413160 19 0.148493e+01 0.171707 0.395369 20 0.140864e+01 0.148800 0.342624 21 0.139015e+01 0.143063 0.329415 22 0.137239e+01 0.137478 0.316556 23 0.136119e+01 0.133919 0.308360 24 0.133886e+01 0.126735 0.291818 25 0.132119e+01 0.120966 0.278535 26 0.131698e+01 0.119578 0.275338 27 0.130512e+01 0.115650 0.266295 28 0.126565e+01 0.102315 0.235590 29 0.126058e+01 0.100569 0.231570 30 0.124359e+01 0.094676 0.218000 31 0.121680e+01 0.085220 0.196227 32 0.116561e+01 0.066554 0.153246 33 0.112920e+01 0.052769 0.121506 34 0.110771e+01 0.044425 0.102293 35 0.110221e+01 0.042266 0.097321 36 0.108498e+01 0.035423 0.081565 37 0.105511e+01 0.023298 0.053645 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.207016e+07 6.316003 14.543135 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9969 0.4387 1.3409 2.4450 -10.2169 -41.8067 -44.4432 -1.2745 -0.2440 5.6080 21.9387 -9.6511 -12.2876 -1.2745 -0.2440 5.6080 81.7675 13.3447 -8.1177 74.3298 -24.3116 -14.1800 -46.9863 4.6266 31.7888 0.4263 -901.1731 -541.6215 -369.6162 -319.4770 -83.9750 90.9239 -13.9359 17.7085 49.3941 -334.4075 -376.6425 -163.4321 42.0805 -1.3024 14.5847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.766816 1.614E-9 6.708E-6 0.230847 0.2543782 -688.5124377 -688.5114935 -688.5894119 2.6946127,2.9566798,-5.6512925,13.0579229,-4.9164595,0.3984469 C01 [X(H19O9)] 0.4873185 0.4705473 -0.682972 -1.2203821 0.0911546 0.0442561 0.0751894 -0.8355152 0.1069288 0.0413409 0.1123015 -1.035806 0.6589149 0.1614278 -0.176463 0.1523874 0.5018022 -0.1370533 -0.2156306 -0.173736 0.5024061 0.4485741 -0.1057121 -0.1614116 -0.0837904 0.4058749 0.0551067 -0.1373451 0.095957 0.6851597 1.7156273 0.2000442 -0.410231 0.16795 0.3881741 -0.0244643 -0.4184472 -0.0294936 0.4840398 0.3883281 0.0100736 0.0593635 0.0171039 0.4265912 -0.0066098 0.0236901 0.0100299 0.3272543 0.4291566 -0.0174026 0.0045217 -0.0285545 0.29967 -0.0092762 -0.0130358 -0.0644415 0.3800561 -0.7436751 -0.0465519 0.03472 -0.0608106 -0.8697295 0.2022929 0.0451176 0.2150885 -0.823486 0.3964337 0.0014617 -0.0165504 -0.0396072 0.3291526 -0.0505241 -0.0337795 -0.0490093 0.4114349 -1.5289655 -0.1724832 -0.0513081 -0.1517846 -1.0119013 0.2690722 -0.0507325 0.2820799 -1.1346632 0.3809784 0.172126 -0.1082136 0.1929587 1.2599501 -0.4402956 -0.1243545 -0.4609937 0.6351861 0.391679 -0.0004393 0.0009243 0.0384857 0.3224701 -0.0439525 0.0154526 -0.0564573 0.4212989 0.8659766 -0.0420083 0.6051592 -0.058263 0.3854085 -0.0187132 0.626741 -0.0089346 1.1091593 -0.8099812 -0.107838 0.0190114 -0.1042645 -0.9969953 -0.080571 0.0395758 -0.0782718 -0.7734546 0.378646 0.0155048 0.0315054 0.0098958 0.4225605 0.0012591 0.0690963 -0.0171977 0.3418673 -1.3474829 -0.0944444 0.1696206 -0.0757789 -1.2179345 -0.0363466 0.1786412 -0.0242758 -0.8763064 0.410554 -0.071087 -0.0288747 -0.0859081 0.7344513 0.3283588 -0.0287901 0.3014417 0.6114898 -1.1525892 -0.0524356 -0.0124439 -0.0394958 -0.6486157 0.0571455 -0.0072262 0.0876202 -1.0414755 0.5194007 0.0034955 -0.218039 0.0059342 0.3473907 -0.1047425 -0.2183766 -0.0891578 0.8528866 -1.0957787 -0.0946297 -0.1033355 -0.1179 -1.184431 0.0460979 -0.0546992 0.0403597 -0.8999549 0.3796214 -0.0317206 0.0739845 -0.024106 0.4085808 0.0228348 0.0106514 0.0133507 0.3429507 1.0072354 0.1626172 0.2644019 0.1529731 0.4499413 0.0955279 0.2881123 0.1002272 0.4400728 -1.143411 0.0032105 -0.0688564 0.0278753 -1.0351279 0.1334073 -0.0395561 0.1159911 -0.9658874 1.0174182 -0.1493166 0.2718129 -0.1355602 0.4006546 -0.1110673 0.2960752 -0.1257046 0.4824046 0.3891455 0.0518787 0.0423019 0.0163012 0.3582085 -0.0657343 -0.0083956 -0.0395993 0.3562593 -0.7960903 0.0135681 -0.2588025 0.0413335 -1.0949497 -0.0366953 -0.2751608 -0.0451472 -1.1094926 0.3101727 0.0015444 0.0137052 -0.0514938 0.4000145 -0.0172928 0.0033816 -0.0208337 0.4188197 0.3320804 -0.0122515 -0.009243 0.0179912 1.0822703 0.0989702 0.0046353 0.1143667 0.4291492 0.4184128 0.1102137 -0.0115159 0.1409382 0.972034 -0.2336635 -0.0169816 -0.2055603 0.4286314 97.7141706|2.2215639|93.9465008|-0.100408|-1.9092808|93.9027796 0.000007549 0.000001730 0.000015943 -0.000001758 -0.000003394 0.000011505 0.000001129 -0.000001314 -0.000010884 -0.000009655 0.000003697 -0.000005038 0.000010273 -0.000003278 0.000008043 -0.000003796 0.000002881 -0.000005666 0.000000359 -0.000001646 0.000002362 -0.000005639 0.000005599 -0.000003746 0.000002098 -0.000007905 0.000006343 -0.000004753 0.000012501 -0.000002185 -0.000000039 -0.000000190 -0.000004817 -0.000011092 -0.000001189 -0.000015080 0.000000900 -0.000011465 -0.000008128 0.000002422 0.000004572 0.000011852 0.000014492 -0.000000566 -0.000002812 -0.000006742 0.000014029 0.000017681 0.000000885 -0.000001762 -0.000000280 0.000008398 -0.000004938 -0.000000854 -0.000004811 -0.000004394 0.000005494 -0.000007439 0.000007471 -0.000001849 -0.000001952 0.000007961 -0.000000467 0.000004346 -0.000010408 0.000002250 -0.000006787 -0.000001076 0.000000315 0.000010067 -0.000000023 -0.000000875 -0.000001705 -0.000001999 -0.000009205 0.000004111 -0.000005092 -0.000008181 0.000006414 0.000000452 -0.000002586 -0.000007274 -0.000000251 0.000000865 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:.4535,-2.2955,-.2842;1.1566,-1.7324,-.6639;.2839,-1.9465,.61;.7649,1.246,.8011;2.1407,-.3958,-2.3641;-3.3867,-2.6611,1.4046;2.6211,3.7764,-.8019;3.3922,4.2149,-.4188;-.2311,1.1749,1.1102;-.3671,.2723,1.5513;1.8843,4.3752,-.6232;-.831,1.2019,.2837;2.4156,-.6794,-1.4818;3.294,-1.0653,-1.5992;2.1717,1.3371,.3915;2.3184,.6541,-.2983;-3.1062,-1.7563,1.2182;-2.83,-1.7594,.2761;-.6071,-1.187,2.1109;-.4767,-1.2964,3.0613;-1.546,-1.4334,1.9165;-1.9453,-1.522,-1.2777;-1.0479,-1.8572,-1.026;-2.1882,-1.9635,-2.1007;-1.727,1.1755,-.985;-2.5991,1.5384,-.7827;-1.8739,.2179,-1.1734;2.3431,2.2052,-.0396; 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:.4535,-2.2955,-.2842;1.1566,-1.7324,-.6639;.2839,-1.9465,.61;.7649,1.246,.8011;2.1407,-.3958,-2.3641;-3.3867,-2.6611,1.4046;2.6211,3.7764,-.8019;3.3922,4.2149,-.4188;-.2311,1.1749,1.1102;-.3671,.2723,1.5513;1.8843,4.3752,-.6232;-.831,1.2019,.2837;2.4156,-.6794,-1.4818;3.294,-1.0653,-1.5992;2.1717,1.3371,.3915;2.3184,.6541,-.2983;-3.1062,-1.7563,1.2182;-2.83,-1.7594,.2761;-.6071,-1.187,2.1109;-.4767,-1.2964,3.0613;-1.546,-1.4334,1.9165;-1.9453,-1.522,-1.2777;-1.0479,-1.8572,-1.026;-2.1882,-1.9635,-2.1007;-1.727,1.1755,-.985;-2.5991,1.5384,-.7827;-1.8739,.2179,-1.1734;2.3431,2.2052,-.0396; 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/ CONF147 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 45 597.5107000124 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) -0.0244183718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977520 0.000000 0.974798 1.558832 0.000000 3.717197 3.342219 3.234144 0.000000 3.283570 2.376146 3.833746 3.821920 0.000000 4.211031 5.077601 3.823029 5.732821 7.063081 0.000000 6.467982 5.701800 6.340880 3.523936 4.480838 9.077632 0.000000 7.144172 6.358286 6.977195 4.147857 5.158322 9.826290 0.966208 0.000000 3.802275 3.677694 3.202889 1.045307 4.490397 4.975855 4.308039 4.970636 0.000000 3.261352 3.353706 2.496560 1.671053 4.697473 4.212350 5.171663 5.792876 1.013814 0.000000 6.830864 6.150918 6.636649 3.615742 5.085119 9.022415 0.966190 1.530136 4.209681 5.160549 0.000000 3.768930 3.668589 3.355871 1.678272 4.288915 4.765578 4.441126 5.235104 1.021605 1.638972 4.273727 0.000000 2.809962 1.833845 3.244222 3.412305 0.966688 6.776784 4.512040 5.102710 4.142734 4.224825 5.154467 4.146918 0.000000 3.363195 2.426631 3.836325 4.183299 1.537373 7.496725 4.952797 5.411390 4.978551 5.011857 5.704290 5.069654 0.966595 0.000000 4.074936 3.400914 3.793848 1.468048 3.255355 6.921536 2.752496 3.229160 2.513250 2.987424 3.215939 3.007681 2.763191 3.315728 0.000000 3.489787 2.679372 3.424464 1.993050 2.324163 6.814561 3.177067 3.721063 2.958885 3.283093 3.760379 3.249227 1.785677 2.366586 0.981703 0.000000 3.901225 4.659818 3.449512 4.916671 6.497269 0.965371 8.215497 8.975736 4.107326 3.424748 8.117351 3.847241 6.240206 7.026948 6.173278 6.126693 0.000000 3.373841 4.095961 3.137372 4.715036 5.791222 1.548057 7.843579 8.653896 4.007519 3.437988 7.788848 3.572891 5.636740 6.442199 5.883780 5.714982 0.981787 0.000000 2.844372 3.332749 1.903550 3.085002 5.310584 3.224600 6.598541 7.181436 2.592536 1.581182 6.679817 3.015888 4.722480 5.384986 4.129047 4.213319 2.714169 2.938646 0.000000 3.613340 4.090776 2.647670 3.621261 6.090744 3.615949 7.088982 7.579745 3.158197 2.180059 7.163545 3.752580 5.420874 5.999313 4.590974 4.785756 3.243892 3.675576 0.965509 0.000000 3.095933 3.748575 2.306320 3.709958 5.743938 2.270953 7.203956 7.857624 3.030255 2.105365 7.208119 3.181548 5.273684 5.993480 4.880890 4.919027 1.739552 2.108526 0.990030 1.572507 0.000000 2.709175 3.169013 2.951784 4.396435 4.375418 3.251128 7.010802 7.882749 3.989223 3.703168 7.061909 3.331587 4.446237 5.268998 5.283045 4.886106 2.762640 1.803687 3.658651 4.586349 3.220297 0.000000 1.731052 2.237490 2.111452 4.031734 3.754153 3.467568 6.726776 7.546733 3.797973 3.411892 6.899483 3.334814 3.686562 4.450594 4.751751 4.262460 3.046867 2.209290 3.237882 4.164975 3.014358 0.990496 0.000000 3.223081 3.647629 3.668719 5.238574 4.611564 3.769658 7.600185 8.493622 4.897971 4.653232 7.677699 4.189000 4.819398 5.577867 6.009500 5.514553 3.449792 2.470393 4.565163 5.479116 4.102640 0.965049 1.570512 0.000000 4.158560 4.107759 4.041571 3.066723 4.396569 4.814988 5.069926 5.980295 2.574403 3.016280 4.838378 1.553432 4.565999 5.532510 4.137712 4.136247 3.918179 3.379433 4.052165 4.903647 3.906131 2.722082 3.108097 3.363190 0.000000 4.926022 4.981658 4.732383 3.729676 5.357933 4.800010 5.679751 6.571979 3.053276 3.468762 5.307836 2.092026 5.527594 6.494176 4.917286 5.019783 3.887943 3.471267 4.446186 5.226522 4.150438 3.168331 3.741072 3.764242 0.966014 0.000000 3.539052 3.639644 3.538531 3.452390 4.232199 4.150094 5.745062 6.654035 2.971432 3.114062 5.631084 2.044279 4.393177 5.341833 4.479774 4.304820 3.337087 2.631529 3.790140 4.709329 3.518795 1.744504 2.238371 2.391136 0.986913 1.556321 0.000000 4.887445 4.159603 4.679554 2.029119 3.494237 7.654815 1.768357 2.298505 3.001629 3.689457 2.293468 3.344493 3.225913 3.746083 0.984257 1.572708 6.853488 6.525200 4.983435 5.461430 5.673685 5.815072 5.382856 6.492988 4.303406 5.041977 4.797653 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:-1.1416,2.0429,-.2537;-.19,2.1683,-.0688;-1.1911,1.3789,-.9657;1.2329,-.7579,-.8323;1.7074,2.343,1.3509;-4.4848,-.5056,-.5009;4.5383,-.9882,.3674;5.3245,-.9943,-.1941;.4039,-1.392,-.7739;-.3678,-.9585,-1.2683;4.3633,-1.9197,.5548;.127,-1.4762,.2059;1.5676,2.4078,.3966;1.9758,3.2438,.1344;2.393,.1351,-.941;2.1699,.9612,-.4598;-3.6505,-.9443,-.2925;-3.2865,-.4566,.4779;-1.6032,-.2164,-1.9189;-1.7455,-.3875,-2.8584;-2.4184,-.5146,-1.4428;-2.2123,.4192,1.6322;-1.8211,1.1018,1.0305;-2.5377,.8867,2.4113;-.3245,-1.541,1.6909;-.7581,-2.3857,1.869;-1.0307,-.8565,1.7727;3.1659,-.2558,-.4735; 0.9866802 0.4392084 0.4055858 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= 1.90D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766815955703 -688.766815956 1 6.863487018991e+02 -2.809779239232e+03 8.371650458073e+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. PT85.300S Tue Aug 1 12:36:55 2023 -19.17198 -19.14953 -19.14131 -19.14072 -19.13689 -19.13351 -19.12910 -19.12895 -19.12051 -1.07701 -1.03886 -1.03322 -1.02989 -1.02894 -1.01720 -1.01294 -1.01076 -1.00158 -0.57368 -0.57229 -0.55570 -0.55031 -0.54726 -0.54358 -0.54211 -0.53890 -0.53440 -0.52880 -0.44745 -0.44288 -0.43267 -0.41698 -0.40786 -0.40125 -0.39439 -0.39097 -0.37816 -0.34572 -0.34167 -0.33865 -0.33675 -0.33354 -0.33257 -0.32805 -0.32292 0.00026 0.02462 0.03644 0.04707 0.05930 0.07254 0.09147 0.09612 0.09879 0.10750 0.11683 0.12330 0.12751 0.13408 0.14152 0.14817 0.15049 0.15157 0.15209 0.16977 0.17170 0.18047 0.18798 0.19060 0.19308 0.19709 0.21219 0.21498 0.22369 0.22828 0.23226 0.23783 0.24257 0.25239 0.25359 0.26401 0.26813 0.27117 0.27507 0.28087 0.28250 0.28749 0.29840 0.30930 0.31306 0.32567 0.33608 0.35576 0.36509 0.37607 0.39494 0.41989 0.44467 0.45622 0.47924 0.48612 0.49971 0.50506 0.51151 0.52743 0.53004 0.54462 0.55425 0.56828 0.57328 0.58049 0.59806 0.60298 0.62085 0.64130 0.64749 0.65781 0.67522 0.69309 0.89484 0.91752 0.92253 0.94518 0.95508 0.96346 0.97352 0.98816 0.99439 1.01105 1.01910 1.02500 1.02933 1.03805 1.04947 1.05295 1.06136 1.06736 1.07361 1.08138 1.08610 1.09525 1.09898 1.11294 1.11511 1.12705 1.15116 1.18820 1.20844 1.23818 1.24350 1.25916 1.26839 1.27128 1.28082 1.28971 1.29829 1.31866 1.32637 1.33661 1.35325 1.36206 1.37016 1.38826 1.40195 1.40859 1.41597 1.43281 1.45037 1.47175 1.47731 1.52796 1.53932 1.55014 1.56730 1.58070 1.59993 1.61406 1.61868 1.62043 1.63472 1.64782 1.68482 1.69934 1.71714 1.72833 1.75180 1.76928 1.78295 1.79277 1.83214 1.88715 1.90155 1.96941 1.97222 2.01010 2.02270 2.04294 2.05481 2.08417 2.09774 2.12370 2.20998 2.22419 2.24179 2.26963 2.28461 2.30353 2.34266 2.35301 2.38717 2.40856 2.44022 2.54625 2.55673 2.55868 2.56328 2.56700 2.60638 2.61519 2.64347 2.67978 2.69674 2.72310 2.73046 2.74891 2.76652 2.77379 2.79125 2.83957 2.87247 2.88085 3.06791 3.07534 3.08581 3.09399 3.10550 3.11063 3.11981 3.12846 3.14313 3.14455 3.15197 3.16386 3.17303 3.17948 3.19128 3.23703 3.27153 3.28065 3.28871 3.29448 3.30074 3.30684 3.31763 3.32278 3.33560 3.34756 3.51977 3.65642 3.67354 3.68057 3.69512 3.70802 3.71810 3.73170 3.75726 3.86148 3.86863 3.88410 3.89443 3.90349 3.91253 3.92719 3.93383 3.94269 3.94898 4.96290 4.96707 4.98581 4.99482 5.01244 5.01837 5.03416 5.03520 5.13865 5.36315 5.36731 5.38534 5.39190 5.39554 5.43765 5.46940 5.48967 5.59043 5.59798 5.63048 5.64854 5.66144 5.67390 5.70249 5.73441 5.75026 5.79456 49.84847 49.86163 49.87130 49.87716 49.89789 49.92276 49.92493 49.93274 49.96795 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 -0.717293 0.405223 0.340567 0.546179 0.318710 0.327311 -0.644908 0.328484 -0.692859 0.490458 0.325151 0.492548 -0.641601 0.336464 -0.847779 0.438634 -0.724126 0.397454 -0.752672 0.364046 0.422063 -0.738558 0.389188 0.354256 -0.720781 0.325577 0.424509 0.453758 1.00000 1.9969 0.4387 1.3409 2.4450 -10.2169 -41.8067 -44.4432 -1.2745 -0.2440 5.6080 21.9387 -9.6511 -12.2876 -1.2745 -0.2440 5.6080 81.7675 13.3447 -8.1177 74.3298 -24.3115 -14.1800 -46.9863 4.6266 31.7888 0.4263 -901.1734 -541.6214 -369.6163 -319.4769 -83.9749 90.9240 -13.9359 17.7085 49.3941 -334.4075 -376.6425 -163.4321 42.0805 -1.3024 14.5847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF147 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.766816 RMSD=1.729e-09 Dipole=0.4873186,0.470547,-0.682972 Quadrupole=2.6946132,2.9566786,-5.6512918,13.0579221,-4.9164588,0.3984479 PG=C01 [X(H19O9)] 0 0.4534919898 -2.2955420791 -0.2842476875 0 1.1565514009 -1.7323924282 -0.6638734777 0 0.2839353977 -1.9464585361 0.6099688244 0 0.7649275633 1.245999877 0.8011302605 0 2.1407002219 -0.3957551807 -2.3641447768 0 -3.3866808114 -2.66106993 1.4046113255 0 2.6211430493 3.7763667361 -0.8019392166 0 3.3921726498 4.2148531815 -0.4187928442 0 -0.2311031939 1.1749167095 1.1102188277 0 -0.3671077917 0.2722815555 1.5513218481 0 1.8842582075 4.3751920131 -0.623244742 0 -0.8309898219 1.2019344797 0.2837300701 0 2.4155814487 -0.6794144777 -1.4818386314 0 3.2939976887 -1.0653086425 -1.5992133622 0 2.1717188605 1.3371109345 0.3914948947 0 2.3184031952 0.6541233425 -0.2982530465 0 -3.1061998074 -1.7563430882 1.218221467 0 -2.8300062448 -1.7593866275 0.2760892425 0 -0.6070691882 -1.1869741121 2.1109012782 0 -0.4766864173 -1.2963609627 3.0612917882 0 -1.5460341585 -1.433391788 1.9165232053 0 -1.9453170258 -1.5219768657 -1.2776962073 0 -1.0479037677 -1.8572285396 -1.0260241371 0 -2.1881821974 -1.9635261897 -2.1007214531 0 -1.7269756547 1.1755004914 -0.9849939505 0 -2.5990764473 1.5383959387 -0.7826833394 0 -1.873895073 0.2179408414 -1.1733837461 0 2.343053748 2.2052129989 -0.039556261 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:.4535,-2.2955,-.2842;1.1566,-1.7324,-.6639;.2839,-1.9465,.61;.7649,1.246,.8011;2.1407,-.3958,-2.3641;-3.3867,-2.6611,1.4046;2.6211,3.7764,-.8019;3.3922,4.2149,-.4188;-.2311,1.1749,1.1102;-.3671,.2723,1.5513;1.8843,4.3752,-.6232;-.831,1.2019,.2837;2.4156,-.6794,-1.4818;3.294,-1.0653,-1.5992;2.1717,1.3371,.3915;2.3184,.6541,-.2983;-3.1062,-1.7563,1.2182;-2.83,-1.7594,.2761;-.6071,-1.187,2.1109;-.4767,-1.2964,3.0613;-1.546,-1.4334,1.9165;-1.9453,-1.522,-1.2777;-1.0479,-1.8572,-1.026;-2.1882,-1.9635,-2.1007;-1.727,1.1755,-.985;-2.5991,1.5384,-.7827;-1.8739,.2179,-1.1734;2.3431,2.2052,-.0396; 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/ CONF147 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 45 597.5107000124 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) -0.0244183718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977520 0.000000 0.974798 1.558832 0.000000 3.717197 3.342219 3.234144 0.000000 3.283570 2.376146 3.833746 3.821920 0.000000 4.211031 5.077601 3.823029 5.732821 7.063081 0.000000 6.467982 5.701800 6.340880 3.523936 4.480838 9.077632 0.000000 7.144172 6.358286 6.977195 4.147857 5.158322 9.826290 0.966208 0.000000 3.802275 3.677694 3.202889 1.045307 4.490397 4.975855 4.308039 4.970636 0.000000 3.261352 3.353706 2.496560 1.671053 4.697473 4.212350 5.171663 5.792876 1.013814 0.000000 6.830864 6.150918 6.636649 3.615742 5.085119 9.022415 0.966190 1.530136 4.209681 5.160549 0.000000 3.768930 3.668589 3.355871 1.678272 4.288915 4.765578 4.441126 5.235104 1.021605 1.638972 4.273727 0.000000 2.809962 1.833845 3.244222 3.412305 0.966688 6.776784 4.512040 5.102710 4.142734 4.224825 5.154467 4.146918 0.000000 3.363195 2.426631 3.836325 4.183299 1.537373 7.496725 4.952797 5.411390 4.978551 5.011857 5.704290 5.069654 0.966595 0.000000 4.074936 3.400914 3.793848 1.468048 3.255355 6.921536 2.752496 3.229160 2.513250 2.987424 3.215939 3.007681 2.763191 3.315728 0.000000 3.489787 2.679372 3.424464 1.993050 2.324163 6.814561 3.177067 3.721063 2.958885 3.283093 3.760379 3.249227 1.785677 2.366586 0.981703 0.000000 3.901225 4.659818 3.449512 4.916671 6.497269 0.965371 8.215497 8.975736 4.107326 3.424748 8.117351 3.847241 6.240206 7.026948 6.173278 6.126693 0.000000 3.373841 4.095961 3.137372 4.715036 5.791222 1.548057 7.843579 8.653896 4.007519 3.437988 7.788848 3.572891 5.636740 6.442199 5.883780 5.714982 0.981787 0.000000 2.844372 3.332749 1.903550 3.085002 5.310584 3.224600 6.598541 7.181436 2.592536 1.581182 6.679817 3.015888 4.722480 5.384986 4.129047 4.213319 2.714169 2.938646 0.000000 3.613340 4.090776 2.647670 3.621261 6.090744 3.615949 7.088982 7.579745 3.158197 2.180059 7.163545 3.752580 5.420874 5.999313 4.590974 4.785756 3.243892 3.675576 0.965509 0.000000 3.095933 3.748575 2.306320 3.709958 5.743938 2.270953 7.203956 7.857624 3.030255 2.105365 7.208119 3.181548 5.273684 5.993480 4.880890 4.919027 1.739552 2.108526 0.990030 1.572507 0.000000 2.709175 3.169013 2.951784 4.396435 4.375418 3.251128 7.010802 7.882749 3.989223 3.703168 7.061909 3.331587 4.446237 5.268998 5.283045 4.886106 2.762640 1.803687 3.658651 4.586349 3.220297 0.000000 1.731052 2.237490 2.111452 4.031734 3.754153 3.467568 6.726776 7.546733 3.797973 3.411892 6.899483 3.334814 3.686562 4.450594 4.751751 4.262460 3.046867 2.209290 3.237882 4.164975 3.014358 0.990496 0.000000 3.223081 3.647629 3.668719 5.238574 4.611564 3.769658 7.600185 8.493622 4.897971 4.653232 7.677699 4.189000 4.819398 5.577867 6.009500 5.514553 3.449792 2.470393 4.565163 5.479116 4.102640 0.965049 1.570512 0.000000 4.158560 4.107759 4.041571 3.066723 4.396569 4.814988 5.069926 5.980295 2.574403 3.016280 4.838378 1.553432 4.565999 5.532510 4.137712 4.136247 3.918179 3.379433 4.052165 4.903647 3.906131 2.722082 3.108097 3.363190 0.000000 4.926022 4.981658 4.732383 3.729676 5.357933 4.800010 5.679751 6.571979 3.053276 3.468762 5.307836 2.092026 5.527594 6.494176 4.917286 5.019783 3.887943 3.471267 4.446186 5.226522 4.150438 3.168331 3.741072 3.764242 0.966014 0.000000 3.539052 3.639644 3.538531 3.452390 4.232199 4.150094 5.745062 6.654035 2.971432 3.114062 5.631084 2.044279 4.393177 5.341833 4.479774 4.304820 3.337087 2.631529 3.790140 4.709329 3.518795 1.744504 2.238371 2.391136 0.986913 1.556321 0.000000 4.887445 4.159603 4.679554 2.029119 3.494237 7.654815 1.768357 2.298505 3.001629 3.689457 2.293468 3.344493 3.225913 3.746083 0.984257 1.572708 6.853488 6.525200 4.983435 5.461430 5.673685 5.815072 5.382856 6.492988 4.303406 5.041977 4.797653 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:-1.1416,2.0429,-.2537;-.19,2.1683,-.0688;-1.1911,1.3789,-.9657;1.2329,-.7579,-.8323;1.7074,2.343,1.3509;-4.4848,-.5056,-.5009;4.5383,-.9882,.3674;5.3245,-.9943,-.1941;.4039,-1.392,-.7739;-.3678,-.9585,-1.2683;4.3633,-1.9197,.5548;.127,-1.4762,.2059;1.5676,2.4078,.3966;1.9758,3.2438,.1344;2.393,.1351,-.941;2.1699,.9612,-.4598;-3.6505,-.9443,-.2925;-3.2865,-.4566,.4779;-1.6032,-.2164,-1.9189;-1.7455,-.3875,-2.8584;-2.4184,-.5146,-1.4428;-2.2123,.4192,1.6322;-1.8211,1.1018,1.0305;-2.5377,.8867,2.4113;-.3245,-1.541,1.6909;-.7581,-2.3857,1.869;-1.0307,-.8565,1.7727;3.1659,-.2558,-.4735; 0.9866802 0.4392084 0.4055858 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= 1.90D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766815955703 -688.766815956 1 6.863487018991e+02 -2.809779239232e+03 8.371650458073e+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. PT1445.600S Tue Aug 1 12:40:20 2023 -19.17198 -19.14953 -19.14131 -19.14072 -19.13689 -19.13351 -19.12910 -19.12895 -19.12051 -1.07701 -1.03886 -1.03322 -1.02989 -1.02894 -1.01720 -1.01294 -1.01076 -1.00158 -0.57368 -0.57229 -0.55570 -0.55031 -0.54726 -0.54358 -0.54211 -0.53890 -0.53440 -0.52880 -0.44745 -0.44288 -0.43267 -0.41698 -0.40786 -0.40125 -0.39439 -0.39097 -0.37816 -0.34572 -0.34167 -0.33865 -0.33675 -0.33354 -0.33257 -0.32805 -0.32292 0.00026 0.02462 0.03644 0.04707 0.05930 0.07254 0.09147 0.09612 0.09879 0.10750 0.11683 0.12330 0.12751 0.13408 0.14152 0.14817 0.15049 0.15157 0.15209 0.16977 0.17170 0.18047 0.18798 0.19060 0.19308 0.19709 0.21219 0.21498 0.22369 0.22828 0.23226 0.23783 0.24257 0.25239 0.25359 0.26401 0.26813 0.27117 0.27507 0.28087 0.28250 0.28749 0.29840 0.30930 0.31306 0.32567 0.33608 0.35576 0.36509 0.37607 0.39494 0.41989 0.44467 0.45622 0.47924 0.48612 0.49971 0.50506 0.51151 0.52743 0.53004 0.54462 0.55425 0.56828 0.57328 0.58049 0.59806 0.60298 0.62085 0.64130 0.64749 0.65781 0.67522 0.69309 0.89484 0.91752 0.92253 0.94518 0.95508 0.96346 0.97352 0.98816 0.99439 1.01105 1.01910 1.02500 1.02933 1.03805 1.04947 1.05295 1.06136 1.06736 1.07361 1.08138 1.08610 1.09525 1.09898 1.11294 1.11511 1.12705 1.15116 1.18820 1.20844 1.23818 1.24350 1.25916 1.26839 1.27128 1.28082 1.28971 1.29829 1.31866 1.32637 1.33661 1.35325 1.36206 1.37016 1.38826 1.40195 1.40859 1.41597 1.43281 1.45037 1.47175 1.47731 1.52796 1.53932 1.55014 1.56730 1.58070 1.59993 1.61406 1.61868 1.62043 1.63472 1.64782 1.68482 1.69934 1.71714 1.72833 1.75180 1.76928 1.78295 1.79277 1.83214 1.88715 1.90155 1.96941 1.97222 2.01010 2.02270 2.04294 2.05481 2.08417 2.09774 2.12370 2.20998 2.22419 2.24179 2.26963 2.28461 2.30353 2.34266 2.35301 2.38717 2.40856 2.44022 2.54625 2.55673 2.55868 2.56328 2.56700 2.60638 2.61519 2.64347 2.67978 2.69674 2.72310 2.73046 2.74891 2.76652 2.77379 2.79125 2.83957 2.87247 2.88085 3.06791 3.07534 3.08581 3.09399 3.10550 3.11063 3.11981 3.12846 3.14313 3.14455 3.15197 3.16386 3.17303 3.17948 3.19128 3.23703 3.27153 3.28065 3.28871 3.29448 3.30074 3.30684 3.31763 3.32278 3.33560 3.34756 3.51977 3.65642 3.67354 3.68057 3.69512 3.70802 3.71810 3.73170 3.75726 3.86148 3.86863 3.88410 3.89443 3.90349 3.91253 3.92719 3.93383 3.94269 3.94898 4.96290 4.96707 4.98581 4.99482 5.01244 5.01837 5.03416 5.03520 5.13865 5.36315 5.36731 5.38534 5.39190 5.39554 5.43765 5.46940 5.48967 5.59043 5.59798 5.63048 5.64854 5.66144 5.67390 5.70249 5.73441 5.75026 5.79456 49.84847 49.86163 49.87130 49.87716 49.89789 49.92276 49.92493 49.93274 49.96795 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 -0.717293 0.405223 0.340567 0.546179 0.318710 0.327311 -0.644908 0.328484 -0.692859 0.490458 0.325151 0.492548 -0.641601 0.336464 -0.847779 0.438634 -0.724126 0.397454 -0.752672 0.364046 0.422063 -0.738558 0.389188 0.354256 -0.720781 0.325577 0.424509 0.453758 1.00000 1.9969 0.4387 1.3409 2.4450 -10.2169 -41.8067 -44.4432 -1.2745 -0.2440 5.6080 21.9387 -9.6511 -12.2876 -1.2745 -0.2440 5.6080 81.7675 13.3447 -8.1177 74.3298 -24.3115 -14.1800 -46.9863 4.6266 31.7888 0.4263 -901.1734 -541.6214 -369.6163 -319.4769 -83.9749 90.9240 -13.9359 17.7085 49.3941 -334.4075 -376.6425 -163.4321 42.0805 -1.3024 14.5847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF147 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.766816 RMSD=1.729e-09 Dipole=0.4873186,0.470547,-0.682972 Quadrupole=2.6946132,2.9566786,-5.6512918,13.0579221,-4.9164588,0.3984479 PG=C01 [X(H19O9)] 0 0.4534919898 -2.2955420791 -0.2842476875 0 1.1565514009 -1.7323924282 -0.6638734777 0 0.2839353977 -1.9464585361 0.6099688244 0 0.7649275633 1.245999877 0.8011302605 0 2.1407002219 -0.3957551807 -2.3641447768 0 -3.3866808114 -2.66106993 1.4046113255 0 2.6211430493 3.7763667361 -0.8019392166 0 3.3921726498 4.2148531815 -0.4187928442 0 -0.2311031939 1.1749167095 1.1102188277 0 -0.3671077917 0.2722815555 1.5513218481 0 1.8842582075 4.3751920131 -0.623244742 0 -0.8309898219 1.2019344797 0.2837300701 0 2.4155814487 -0.6794144777 -1.4818386314 0 3.2939976887 -1.0653086425 -1.5992133622 0 2.1717188605 1.3371109345 0.3914948947 0 2.3184031952 0.6541233425 -0.2982530465 0 -3.1061998074 -1.7563430882 1.218221467 0 -2.8300062448 -1.7593866275 0.2760892425 0 -0.6070691882 -1.1869741121 2.1109012782 0 -0.4766864173 -1.2963609627 3.0612917882 0 -1.5460341585 -1.433391788 1.9165232053 0 -1.9453170258 -1.5219768657 -1.2776962073 0 -1.0479037677 -1.8572285396 -1.0260241371 0 -2.1881821974 -1.9635261897 -2.1007214531 0 -1.7269756547 1.1755004914 -0.9849939505 0 -2.5990764473 1.5383959387 -0.7826833394 0 -1.873895073 0.2179408414 -1.1733837461 0 2.343053748 2.2052129989 -0.039556261 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:.4535,-2.2955,-.2842;1.1566,-1.7324,-.6639;.2839,-1.9465,.61;.7649,1.246,.8011;2.1407,-.3958,-2.3641;-3.3867,-2.6611,1.4046;2.6211,3.7764,-.8019;3.3922,4.2149,-.4188;-.2311,1.1749,1.1102;-.3671,.2723,1.5513;1.8843,4.3752,-.6232;-.831,1.2019,.2837;2.4156,-.6794,-1.4818;3.294,-1.0653,-1.5992;2.1717,1.3371,.3915;2.3184,.6541,-.2983;-3.1062,-1.7563,1.2182;-2.83,-1.7594,.2761;-.6071,-1.187,2.1109;-.4767,-1.2964,3.0613;-1.546,-1.4334,1.9165;-1.9453,-1.522,-1.2777;-1.0479,-1.8572,-1.026;-2.1882,-1.9635,-2.1007;-1.727,1.1755,-.985;-2.5991,1.5384,-.7827;-1.8739,.2179,-1.1734;2.3431,2.2052,-.0396; 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/ CONF147 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 45 597.5107000124 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) -0.0244183718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977520 0.000000 0.974798 1.558832 0.000000 3.717197 3.342219 3.234144 0.000000 3.283570 2.376146 3.833746 3.821920 0.000000 4.211031 5.077601 3.823029 5.732821 7.063081 0.000000 6.467982 5.701800 6.340880 3.523936 4.480838 9.077632 0.000000 7.144172 6.358286 6.977195 4.147857 5.158322 9.826290 0.966208 0.000000 3.802275 3.677694 3.202889 1.045307 4.490397 4.975855 4.308039 4.970636 0.000000 3.261352 3.353706 2.496560 1.671053 4.697473 4.212350 5.171663 5.792876 1.013814 0.000000 6.830864 6.150918 6.636649 3.615742 5.085119 9.022415 0.966190 1.530136 4.209681 5.160549 0.000000 3.768930 3.668589 3.355871 1.678272 4.288915 4.765578 4.441126 5.235104 1.021605 1.638972 4.273727 0.000000 2.809962 1.833845 3.244222 3.412305 0.966688 6.776784 4.512040 5.102710 4.142734 4.224825 5.154467 4.146918 0.000000 3.363195 2.426631 3.836325 4.183299 1.537373 7.496725 4.952797 5.411390 4.978551 5.011857 5.704290 5.069654 0.966595 0.000000 4.074936 3.400914 3.793848 1.468048 3.255355 6.921536 2.752496 3.229160 2.513250 2.987424 3.215939 3.007681 2.763191 3.315728 0.000000 3.489787 2.679372 3.424464 1.993050 2.324163 6.814561 3.177067 3.721063 2.958885 3.283093 3.760379 3.249227 1.785677 2.366586 0.981703 0.000000 3.901225 4.659818 3.449512 4.916671 6.497269 0.965371 8.215497 8.975736 4.107326 3.424748 8.117351 3.847241 6.240206 7.026948 6.173278 6.126693 0.000000 3.373841 4.095961 3.137372 4.715036 5.791222 1.548057 7.843579 8.653896 4.007519 3.437988 7.788848 3.572891 5.636740 6.442199 5.883780 5.714982 0.981787 0.000000 2.844372 3.332749 1.903550 3.085002 5.310584 3.224600 6.598541 7.181436 2.592536 1.581182 6.679817 3.015888 4.722480 5.384986 4.129047 4.213319 2.714169 2.938646 0.000000 3.613340 4.090776 2.647670 3.621261 6.090744 3.615949 7.088982 7.579745 3.158197 2.180059 7.163545 3.752580 5.420874 5.999313 4.590974 4.785756 3.243892 3.675576 0.965509 0.000000 3.095933 3.748575 2.306320 3.709958 5.743938 2.270953 7.203956 7.857624 3.030255 2.105365 7.208119 3.181548 5.273684 5.993480 4.880890 4.919027 1.739552 2.108526 0.990030 1.572507 0.000000 2.709175 3.169013 2.951784 4.396435 4.375418 3.251128 7.010802 7.882749 3.989223 3.703168 7.061909 3.331587 4.446237 5.268998 5.283045 4.886106 2.762640 1.803687 3.658651 4.586349 3.220297 0.000000 1.731052 2.237490 2.111452 4.031734 3.754153 3.467568 6.726776 7.546733 3.797973 3.411892 6.899483 3.334814 3.686562 4.450594 4.751751 4.262460 3.046867 2.209290 3.237882 4.164975 3.014358 0.990496 0.000000 3.223081 3.647629 3.668719 5.238574 4.611564 3.769658 7.600185 8.493622 4.897971 4.653232 7.677699 4.189000 4.819398 5.577867 6.009500 5.514553 3.449792 2.470393 4.565163 5.479116 4.102640 0.965049 1.570512 0.000000 4.158560 4.107759 4.041571 3.066723 4.396569 4.814988 5.069926 5.980295 2.574403 3.016280 4.838378 1.553432 4.565999 5.532510 4.137712 4.136247 3.918179 3.379433 4.052165 4.903647 3.906131 2.722082 3.108097 3.363190 0.000000 4.926022 4.981658 4.732383 3.729676 5.357933 4.800010 5.679751 6.571979 3.053276 3.468762 5.307836 2.092026 5.527594 6.494176 4.917286 5.019783 3.887943 3.471267 4.446186 5.226522 4.150438 3.168331 3.741072 3.764242 0.966014 0.000000 3.539052 3.639644 3.538531 3.452390 4.232199 4.150094 5.745062 6.654035 2.971432 3.114062 5.631084 2.044279 4.393177 5.341833 4.479774 4.304820 3.337087 2.631529 3.790140 4.709329 3.518795 1.744504 2.238371 2.391136 0.986913 1.556321 0.000000 4.887445 4.159603 4.679554 2.029119 3.494237 7.654815 1.768357 2.298505 3.001629 3.689457 2.293468 3.344493 3.225913 3.746083 0.984257 1.572708 6.853488 6.525200 4.983435 5.461430 5.673685 5.815072 5.382856 6.492988 4.303406 5.041977 4.797653 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:-1.1416,2.0429,-.2537;-.19,2.1683,-.0688;-1.1911,1.3789,-.9657;1.2329,-.7579,-.8323;1.7074,2.343,1.3509;-4.4848,-.5056,-.5009;4.5383,-.9882,.3674;5.3245,-.9943,-.1941;.4039,-1.392,-.7739;-.3678,-.9585,-1.2683;4.3633,-1.9197,.5548;.127,-1.4762,.2059;1.5676,2.4078,.3966;1.9758,3.2438,.1344;2.393,.1351,-.941;2.1699,.9612,-.4598;-3.6505,-.9443,-.2925;-3.2865,-.4566,.4779;-1.6032,-.2164,-1.9189;-1.7455,-.3875,-2.8584;-2.4184,-.5146,-1.4428;-2.2123,.4192,1.6322;-1.8211,1.1018,1.0305;-2.5377,.8867,2.4113;-.3245,-1.541,1.6909;-.7581,-2.3857,1.869;-1.0307,-.8565,1.7727;3.1659,-.2558,-.4735; 0.9866802 0.4392084 0.4055858 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.09D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.774291694669 -688.791153915024 -0.016862220355 -688.791217989361 -0.000064074337 -688.791229863984 -0.000011874623 -688.791236277668 -0.000006413685 -688.791236329985 -0.000000052316 -688.791236357280 -0.000000027295 -688.791236357345 -0.000000000065 -688.791236357448 -0.000000000103 -688.791236357 9 6.862916094496e+02 -2.809877264426e+03 8.372957430493e+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. PT1344.900S Tue Aug 1 12:43:09 2023 -19.17159 -19.14924 -19.14100 -19.14043 -19.13672 -19.13322 -19.12895 -19.12890 -19.12052 -1.07614 -1.03806 -1.03236 -1.02890 -1.02807 -1.01628 -1.01197 -1.00982 -1.00067 -0.57273 -0.57134 -0.55471 -0.54937 -0.54625 -0.54267 -0.54098 -0.53790 -0.53341 -0.52786 -0.44740 -0.44292 -0.43268 -0.41706 -0.40815 -0.40123 -0.39471 -0.39116 -0.37841 -0.34605 -0.34200 -0.33896 -0.33711 -0.33371 -0.33278 -0.32833 -0.32327 -0.00072 0.02348 0.03513 0.04512 0.05764 0.07089 0.08976 0.09442 0.09715 0.10588 0.11546 0.12242 0.12641 0.13276 0.14028 0.14647 0.14923 0.15002 0.15046 0.16755 0.17014 0.17838 0.18509 0.18845 0.18917 0.19502 0.20840 0.21214 0.22114 0.22415 0.22755 0.23567 0.23872 0.24817 0.25049 0.26148 0.26530 0.26673 0.27198 0.27754 0.27938 0.28294 0.29561 0.30471 0.30979 0.32061 0.32510 0.33964 0.35214 0.36246 0.37990 0.40090 0.43370 0.44347 0.46206 0.47253 0.47884 0.48027 0.49319 0.49857 0.50300 0.50727 0.51343 0.52804 0.53235 0.53544 0.54492 0.54915 0.56023 0.57120 0.57707 0.58354 0.59323 0.61540 0.62121 0.62661 0.64144 0.64791 0.66103 0.66418 0.67412 0.69392 0.70155 0.70218 0.71294 0.72498 0.73837 0.75149 0.76346 0.77150 0.77468 0.78589 0.79475 0.80766 0.82401 0.83369 0.84003 0.84350 0.84987 0.85865 0.87130 0.87653 0.88434 0.88932 0.89045 0.90716 0.91258 0.92729 0.93227 0.93946 0.95070 0.95930 0.96047 0.97782 0.97966 0.98737 0.99692 0.99983 1.00643 1.01774 1.02104 1.02477 1.03189 1.03890 1.04249 1.05755 1.06106 1.06823 1.07971 1.08263 1.09626 1.10299 1.10709 1.11388 1.12285 1.13179 1.14712 1.15550 1.16295 1.16526 1.17904 1.18565 1.18920 1.20126 1.20584 1.20783 1.22824 1.23994 1.24925 1.25521 1.25709 1.28014 1.29942 1.30334 1.31912 1.32480 1.33734 1.34653 1.35952 1.36593 1.37965 1.39391 1.41460 1.42492 1.43232 1.44143 1.45494 1.47595 1.48491 1.50577 1.52676 1.53362 1.54319 1.54978 1.55644 1.56126 1.56542 1.57176 1.58492 1.60208 1.60616 1.63278 1.65319 1.66757 1.67974 1.68697 1.71465 1.72821 1.74507 1.76649 1.77183 1.79288 1.81113 1.83466 1.86269 1.90580 1.91426 1.95466 2.00615 2.04916 2.06023 2.11796 2.14178 2.16138 2.18501 2.22582 2.24212 2.27592 2.31207 2.32145 2.34115 2.37548 2.67258 2.69667 2.71200 2.71433 2.72609 2.75251 2.75441 2.76937 2.77828 2.80485 2.80823 2.85501 2.86945 2.88045 2.89107 2.92908 2.95486 3.01427 3.04073 3.10471 3.11286 3.12080 3.13576 3.14504 3.14980 3.17046 3.18513 3.20014 3.22067 3.23599 3.25106 3.26093 3.27731 3.29058 3.29837 3.30866 3.32045 3.32644 3.32931 3.35134 3.35552 3.36772 3.37753 3.38808 3.39171 3.41984 3.43708 3.44958 3.45124 3.45953 3.46539 3.47175 3.48308 3.49414 3.50956 3.51878 3.52936 3.54296 3.55851 3.56079 3.58036 3.59821 3.60760 3.62015 3.65881 3.71946 3.77261 3.83848 3.85095 3.86685 3.87925 3.93326 3.94891 3.98096 3.98917 4.00895 4.01647 4.02086 4.02337 4.03457 4.04394 4.09533 4.12749 4.15323 4.15923 4.17385 4.17752 4.18991 4.20035 4.20291 4.22162 4.24781 4.25327 4.26847 4.31813 4.33776 4.35862 4.37076 4.38482 4.40552 4.42592 4.45047 4.55882 4.56263 4.62132 4.63388 4.63997 4.64796 4.66136 4.71487 4.74832 4.75894 4.76380 4.83080 4.84104 4.84699 4.86123 4.87133 4.89152 4.90668 4.93959 5.02551 5.05481 5.06416 5.07260 5.09050 5.10209 5.14320 5.14862 5.15221 5.16055 5.17947 5.18380 5.20488 5.21465 5.21632 5.22180 5.23309 5.24800 5.27377 5.28060 5.29265 5.30128 5.31510 5.32206 5.33595 5.34975 5.36912 5.37620 5.38505 5.39508 5.39991 5.40543 5.41678 5.43228 5.43464 5.44936 5.46426 5.46580 5.47489 5.48498 5.51754 5.53702 5.55290 5.56545 5.57054 5.57351 5.58019 5.58584 5.58751 5.59624 5.60476 5.61049 5.63940 5.64468 5.65637 5.65906 5.66681 5.69882 5.71961 5.72410 5.74033 5.75994 5.77713 5.78257 5.79227 5.84574 5.87005 5.87591 5.89829 5.94161 5.95456 6.71479 6.78546 6.91804 6.92290 6.94842 6.95882 6.97386 6.98229 6.98532 6.99043 6.99626 7.00522 7.02619 7.03421 7.05202 7.06634 7.09452 7.12400 7.16092 14.36331 14.36918 14.36970 14.37955 14.38130 14.38184 14.38806 14.39599 14.40005 14.40510 14.40657 14.41274 14.41905 14.42536 14.42930 14.43567 14.44277 14.44487 14.44874 14.45411 14.46189 14.47527 14.47588 14.48927 14.49670 14.51050 14.53669 14.63917 14.65052 14.66838 14.67346 14.67759 14.68168 14.69113 14.70779 14.83512 14.89555 15.04173 15.04440 15.04650 15.05169 15.05894 15.06462 15.06595 15.07224 49.95435 49.98100 49.99587 50.00880 50.02877 50.03807 50.05851 50.06659 50.07240 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 -0.818444 0.456086 0.364102 0.685800 0.288458 0.295866 -0.621547 0.306233 -0.902862 0.584660 0.302990 0.620126 -0.601150 0.298851 -0.986857 0.501945 -0.774639 0.459005 -0.753549 0.315441 0.473612 -0.763543 0.471771 0.312297 -0.806336 0.300013 0.487866 0.503804 1.00000 2.0143 0.3940 1.2876 2.4229 -10.6532 -41.3886 -44.0318 -1.0113 -0.1125 5.4908 21.3713 -9.3640 -12.0073 -1.0113 -0.1125 5.4908 80.1201 13.2450 -8.2400 71.8700 -23.3590 -13.9211 -45.7561 4.3158 31.0443 0.1051 -920.2970 -537.5491 -367.8138 -305.4773 -80.2172 90.0060 -14.3449 17.2598 48.8650 -335.1562 -374.5074 -163.3995 41.8986 -1.1066 14.0028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF147 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7912364 RMSD=4.680e-09 Dipole=0.4895374,0.4848399,-0.6587448 Quadrupole=2.7195878,2.7422911,-5.4618789,12.6789634,-4.9301378,0.3360802 PG=C01 [X(H19O9)] 0 0.4534919898 -2.2955420791 -0.2842476875 0 1.1565514009 -1.7323924282 -0.6638734777 0 0.2839353977 -1.9464585361 0.6099688244 0 0.7649275633 1.245999877 0.8011302605 0 2.1407002219 -0.3957551807 -2.3641447768 0 -3.3866808114 -2.66106993 1.4046113255 0 2.6211430493 3.7763667361 -0.8019392166 0 3.3921726498 4.2148531815 -0.4187928442 0 -0.2311031939 1.1749167095 1.1102188277 0 -0.3671077917 0.2722815555 1.5513218481 0 1.8842582075 4.3751920131 -0.623244742 0 -0.8309898219 1.2019344797 0.2837300701 0 2.4155814487 -0.6794144777 -1.4818386314 0 3.2939976887 -1.0653086425 -1.5992133622 0 2.1717188605 1.3371109345 0.3914948947 0 2.3184031952 0.6541233425 -0.2982530465 0 -3.1061998074 -1.7563430882 1.218221467 0 -2.8300062448 -1.7593866275 0.2760892425 0 -0.6070691882 -1.1869741121 2.1109012782 0 -0.4766864173 -1.2963609627 3.0612917882 0 -1.5460341585 -1.433391788 1.9165232053 0 -1.9453170258 -1.5219768657 -1.2776962073 0 -1.0479037677 -1.8572285396 -1.0260241371 0 -2.1881821974 -1.9635261897 -2.1007214531 0 -1.7269756547 1.1755004914 -0.9849939505 0 -2.5990764473 1.5383959387 -0.7826833394 0 -1.873895073 0.2179408414 -1.1733837461 0 2.343053748 2.2052129989 -0.039556261